REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wzi_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVSLQPPPQQ LIVQNKTIDL PAVYQLNGGE EANPHAVKVL KELLXXXXXX DATA SEQUENCE XXGMLISIGE KGDKSVRKYS RQIPDHKEGY YLSVNEKEIV LAGNDERGTY DATA SEQUENCE YALQTFAQLL KDGKLPEVEI KDYPSVRYRG VVEGFYGTPW SHQARLSQLK DATA SEQUENCE FYGKNKMNTY IYGPKDDPYH SAPNWRLPYP DKEAAQLQEL VAVANENEVD DATA SEQUENCE FVWAIHPGQD IKWNKEDRDL LLAKFEKMYQ LGVRSFAVFF DNISGEGTNP DATA SEQUENCE QKQAELLNYI DEKFAQVKPD INQLVMCPTE YNKSWSNPNG NYLTTLGDKL DATA SEQUENCE NPSIQIMWTG DRVISDITRD GISWINERIK RPAYIWWNFP VSDYVRDHLL DATA SEQUENCE LGPVYGNDTT IAKEMSGFVT NPMEHAESSK IAIYSVASYA WNPAKYDTWQ DATA SEQUENCE TWKDAIRTIL PSAAEELECF AMHNSDLGPN GHGYRREESM DIQPAAERFL DATA SEQUENCE KAFKEGKNYD KADFETLQYT FERMKESADI LLMNTENKPL IVEITPWVHQ DATA SEQUENCE FKLTAEMGEE VLKMVEGRNE SYFLRKYNHV KALQQQMFYI DQTSNQNPYQ DATA SEQUENCE PGVKTATRVI KPLIDRTFAT VVKFFNQKFN AHLDATTDYM PHKMXXXXXX DATA SEQUENCE XXXLPLQVKA NRVLISPXXX XXXXXXXXXX EIELDAIYPG ENIQINXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS AGLQKAPVKF VXXXXXXXXX DATA SEQUENCE XXXXXXQFVL TIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.017 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 V N -0.124 119.780 119.914 -0.017 0.000 2.495 3 V HA 0.880 5.000 4.120 -0.000 0.000 0.298 3 V C 0.110 176.194 176.094 -0.017 0.000 1.031 3 V CA -0.567 61.719 62.300 -0.024 0.000 0.871 3 V CB 1.526 33.331 31.823 -0.029 0.000 0.988 3 V HN 0.330 nan 8.190 nan 0.000 0.432 4 S N 6.315 122.004 115.700 -0.018 0.000 2.456 4 S HA 0.828 5.297 4.470 -0.000 0.000 0.316 4 S C -0.813 173.777 174.600 -0.017 0.000 1.089 4 S CA -0.699 57.498 58.200 -0.005 0.000 1.101 4 S CB 0.865 64.074 63.200 0.014 0.000 0.995 4 S HN 0.858 nan 8.310 nan 0.000 0.468 5 L N 2.998 124.207 121.223 -0.022 0.000 2.385 5 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 5 L C -0.620 176.205 176.870 -0.075 0.000 0.990 5 L CA -0.612 54.193 54.840 -0.057 0.000 0.821 5 L CB 2.061 44.084 42.059 -0.061 0.000 1.279 5 L HN 0.580 nan 8.230 nan 0.000 0.412 6 Q N 3.160 122.875 119.800 -0.142 0.000 2.274 6 Q HA 0.443 4.783 4.340 -0.000 0.000 0.268 6 Q C -2.554 173.206 176.000 -0.400 0.000 1.015 6 Q CA -1.818 53.845 55.803 -0.232 0.000 0.775 6 Q CB 2.853 31.448 28.738 -0.239 0.000 1.256 6 Q HN 0.251 nan 8.270 nan 0.000 0.442 7 P HA 0.131 nan 4.420 nan 0.000 0.270 7 P C -2.446 174.739 177.300 -0.192 0.000 1.223 7 P CA -1.047 61.876 63.100 -0.296 0.000 0.785 7 P CB -0.071 31.403 31.700 -0.377 0.000 0.923 8 P HA 0.137 nan 4.420 nan 0.000 0.271 8 P C -2.457 174.862 177.300 0.032 0.000 1.220 8 P CA -1.522 61.571 63.100 -0.013 0.000 0.768 8 P CB -0.647 31.062 31.700 0.015 0.000 0.848 9 P HA 0.019 nan 4.420 nan 0.000 0.270 9 P C 1.077 178.350 177.300 -0.044 0.000 1.223 9 P CA 0.050 63.175 63.100 0.042 0.000 0.785 9 P CB 0.708 32.416 31.700 0.014 0.000 0.923 10 Q N 0.235 119.933 119.800 -0.171 0.000 2.096 10 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 10 Q C 0.792 176.698 176.000 -0.156 0.000 0.982 10 Q CA 1.675 57.296 55.803 -0.304 0.000 0.850 10 Q CB 0.081 28.373 28.738 -0.743 0.000 0.901 10 Q HN 0.600 nan 8.270 nan 0.000 0.422 11 Q N -0.446 119.291 119.800 -0.106 0.000 2.315 11 Q HA 0.535 4.874 4.340 -0.000 0.000 0.273 11 Q C -2.026 173.964 176.000 -0.017 0.000 1.053 11 Q CA -0.481 55.299 55.803 -0.038 0.000 0.817 11 Q CB 1.786 30.523 28.738 -0.003 0.000 1.326 11 Q HN 0.120 nan 8.270 nan 0.000 0.423 12 L N 4.520 125.742 121.223 -0.002 0.000 2.505 12 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 12 L C -2.090 174.787 176.870 0.012 0.000 0.954 12 L CA -0.208 54.634 54.840 0.004 0.000 0.852 12 L CB 1.875 43.933 42.059 -0.002 0.000 1.282 12 L HN 0.635 nan 8.230 nan 0.000 0.403 13 I N 5.677 126.258 120.570 0.018 0.000 2.447 13 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 13 I C -0.669 175.457 176.117 0.015 0.000 1.023 13 I CA -0.933 60.380 61.300 0.022 0.000 1.083 13 I CB 1.905 39.926 38.000 0.036 0.000 1.245 13 I HN 0.310 nan 8.210 nan 0.000 0.434 14 V N 5.372 125.293 119.914 0.011 0.000 2.881 14 V HA 0.375 4.494 4.120 -0.000 0.000 0.316 14 V C 0.290 176.389 176.094 0.010 0.000 1.070 14 V CA -0.543 61.761 62.300 0.006 0.000 0.976 14 V CB 2.093 33.916 31.823 0.000 0.000 1.038 14 V HN 0.707 nan 8.190 nan 0.000 0.446 15 Q N 0.623 120.428 119.800 0.008 0.000 2.245 15 Q HA 0.179 4.519 4.340 -0.000 0.000 0.236 15 Q C -0.025 175.980 176.000 0.007 0.000 0.842 15 Q CA -0.094 55.715 55.803 0.011 0.000 0.945 15 Q CB 0.279 29.026 28.738 0.015 0.000 1.122 15 Q HN 0.876 nan 8.270 nan 0.000 0.506 16 N N 1.366 120.068 118.700 0.003 0.000 2.754 16 N HA -0.182 4.557 4.740 -0.000 0.000 0.248 16 N C -0.444 175.067 175.510 0.001 0.000 1.093 16 N CA 1.130 54.180 53.050 0.001 0.000 0.699 16 N CB -1.123 37.365 38.487 0.002 0.000 1.016 16 N HN 0.319 nan 8.380 nan 0.000 0.552 17 K N -0.056 120.345 120.400 0.002 0.000 2.469 17 K HA 0.610 4.930 4.320 -0.000 0.000 0.254 17 K C -0.633 175.966 176.600 -0.002 0.000 0.939 17 K CA -0.439 55.849 56.287 0.002 0.000 0.812 17 K CB 1.661 34.166 32.500 0.007 0.000 1.301 17 K HN 0.119 nan 8.250 nan 0.000 0.433 18 T N 0.770 115.322 114.554 -0.004 0.000 2.887 18 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 18 T C -0.398 174.299 174.700 -0.004 0.000 1.021 18 T CA -0.766 61.328 62.100 -0.010 0.000 1.000 18 T CB 0.861 69.718 68.868 -0.017 0.000 1.034 18 T HN 0.430 nan 8.240 nan 0.000 0.467 19 I N 1.756 122.323 120.570 -0.005 0.000 2.608 19 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 19 I C -0.582 175.533 176.117 -0.003 0.000 1.049 19 I CA -0.908 60.394 61.300 0.003 0.000 1.063 19 I CB 2.124 40.133 38.000 0.016 0.000 1.248 19 I HN 0.610 nan 8.210 nan 0.000 0.424 20 D N 4.049 124.451 120.400 0.002 0.000 2.382 20 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 20 D C -0.297 176.007 176.300 0.006 0.000 1.120 20 D CA -0.238 53.761 54.000 -0.002 0.000 0.890 20 D CB 1.227 42.029 40.800 0.004 0.000 1.201 20 D HN 0.243 nan 8.370 nan 0.000 0.433 21 L N 3.706 124.926 121.223 -0.006 0.000 2.426 21 L HA 0.282 4.622 4.340 -0.000 0.000 0.271 21 L C -2.249 174.630 176.870 0.016 0.000 1.169 21 L CA -0.875 53.966 54.840 0.002 0.000 0.836 21 L CB 0.415 42.457 42.059 -0.028 0.000 1.112 21 L HN 0.164 nan 8.230 nan 0.000 0.465 22 P HA 0.208 nan 4.420 nan 0.000 0.282 22 P C -0.213 177.153 177.300 0.110 0.000 1.262 22 P CA -0.110 63.036 63.100 0.077 0.000 0.773 22 P CB 1.516 33.289 31.700 0.122 0.000 0.879 23 A N 3.893 126.775 122.820 0.104 0.000 1.873 23 A HA -0.018 4.301 4.320 -0.000 0.000 0.215 23 A C 0.808 178.504 177.584 0.186 0.000 1.186 23 A CA 1.395 53.504 52.037 0.119 0.000 0.616 23 A CB -0.439 18.605 19.000 0.072 0.000 0.823 23 A HN 0.417 nan 8.150 nan 0.000 0.442 24 V N 0.573 120.579 119.914 0.152 0.000 2.417 24 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 24 V C -0.801 175.393 176.094 0.166 0.000 1.024 24 V CA -0.579 61.784 62.300 0.106 0.000 0.861 24 V CB 0.604 32.442 31.823 0.024 0.000 0.985 24 V HN 0.507 nan 8.190 nan 0.000 0.436 25 Y N 1.625 121.933 120.300 0.014 0.000 2.504 25 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 25 Y C -0.655 175.251 175.900 0.010 0.000 1.023 25 Y CA -1.315 56.793 58.100 0.014 0.000 1.020 25 Y CB 1.589 40.058 38.460 0.016 0.000 1.282 25 Y HN 0.594 nan 8.280 nan 0.000 0.454 26 Q N 3.353 123.172 119.800 0.031 0.000 2.278 26 Q HA 0.533 4.873 4.340 -0.000 0.000 0.257 26 Q C -1.892 174.175 176.000 0.111 0.000 0.928 26 Q CA -1.047 54.746 55.803 -0.017 0.000 0.932 26 Q CB 1.544 30.282 28.738 -0.001 0.000 1.221 26 Q HN 0.877 nan 8.270 nan 0.000 0.434 27 L N 4.798 126.079 121.223 0.097 0.000 2.282 27 L HA 0.469 4.808 4.340 -0.000 0.000 0.288 27 L C -1.279 175.630 176.870 0.066 0.000 1.033 27 L CA -0.030 54.892 54.840 0.135 0.000 0.807 27 L CB 1.439 43.615 42.059 0.196 0.000 1.209 27 L HN 0.674 nan 8.230 nan 0.000 0.423 28 N N 3.746 122.480 118.700 0.058 0.000 2.442 28 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 28 N C 0.398 175.933 175.510 0.042 0.000 1.002 28 N CA 0.494 53.572 53.050 0.047 0.000 0.910 28 N CB 1.718 40.240 38.487 0.058 0.000 1.244 28 N HN 0.911 nan 8.380 nan 0.000 0.492 29 G N 2.148 110.969 108.800 0.034 0.000 2.163 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 29 G C 0.945 175.857 174.900 0.019 0.000 0.991 29 G CA 0.259 45.376 45.100 0.028 0.000 0.653 29 G HN 0.726 nan 8.290 nan 0.000 0.518 30 G N 0.161 108.975 108.800 0.022 0.000 2.442 30 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 30 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 30 G C 1.236 176.144 174.900 0.013 0.000 1.141 30 G CA 1.426 46.538 45.100 0.020 0.000 0.763 30 G HN 0.554 nan 8.290 nan 0.000 0.554 31 E N -0.120 120.087 120.200 0.012 0.000 2.435 31 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 31 E C 1.818 178.418 176.600 0.000 0.000 1.029 31 E CA 0.639 57.042 56.400 0.006 0.000 0.865 31 E CB 0.240 29.944 29.700 0.006 0.000 0.833 31 E HN 0.485 nan 8.360 nan 0.000 0.510 32 E N -0.156 120.046 120.200 0.002 0.000 2.453 32 E HA 0.174 4.524 4.350 -0.000 0.000 0.211 32 E C 0.107 176.705 176.600 -0.004 0.000 0.897 32 E CA 0.011 56.411 56.400 -0.000 0.000 1.063 32 E CB 0.748 30.452 29.700 0.007 0.000 1.080 32 E HN 0.063 nan 8.360 nan 0.000 0.512 33 A N 1.627 124.446 122.820 -0.001 0.000 2.386 33 A HA 0.191 4.511 4.320 -0.000 0.000 0.248 33 A C 0.306 177.875 177.584 -0.025 0.000 1.082 33 A CA -0.486 51.548 52.037 -0.005 0.000 0.789 33 A CB 0.038 19.038 19.000 0.000 0.000 1.025 33 A HN 0.145 nan 8.150 nan 0.000 0.490 34 N N 1.671 120.351 118.700 -0.033 0.000 2.160 34 N HA -0.045 4.695 4.740 -0.000 0.000 0.283 34 N C -1.763 173.702 175.510 -0.074 0.000 1.363 34 N CA -0.878 52.124 53.050 -0.079 0.000 0.848 34 N CB 0.417 38.875 38.487 -0.049 0.000 1.127 34 N HN 0.208 nan 8.380 nan 0.000 0.493 35 P HA -0.146 nan 4.420 nan 0.000 0.216 35 P C 0.527 177.852 177.300 0.041 0.000 1.150 35 P CA 1.521 64.581 63.100 -0.066 0.000 0.843 35 P CB -0.017 31.621 31.700 -0.104 0.000 0.787 36 H N -0.967 118.123 119.070 0.034 0.000 2.387 36 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 36 H C 1.985 177.450 175.328 0.230 0.000 1.099 36 H CA 0.831 56.931 56.048 0.087 0.000 1.315 36 H CB -0.340 29.381 29.762 -0.067 0.000 1.380 36 H HN 0.112 nan 8.280 nan 0.000 0.513 37 A N 0.682 123.681 122.820 0.299 0.000 1.897 37 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 37 A C 2.588 180.211 177.584 0.065 0.000 1.181 37 A CA 1.108 53.251 52.037 0.176 0.000 0.620 37 A CB -0.653 18.403 19.000 0.093 0.000 0.821 37 A HN 0.202 nan 8.150 nan 0.000 0.443 38 V N 0.358 120.303 119.914 0.052 0.000 2.343 38 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 38 V C 2.543 178.660 176.094 0.039 0.000 1.051 38 V CA 2.480 64.795 62.300 0.025 0.000 1.036 38 V CB -0.670 31.166 31.823 0.021 0.000 0.654 38 V HN 0.708 nan 8.190 nan 0.000 0.451 39 K N -0.005 120.438 120.400 0.071 0.000 2.032 39 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 39 K C 2.011 178.643 176.600 0.053 0.000 1.048 39 K CA 1.952 58.281 56.287 0.071 0.000 0.927 39 K CB -0.344 32.217 32.500 0.102 0.000 0.712 39 K HN 0.297 nan 8.250 nan 0.000 0.441 40 V N 1.323 121.274 119.914 0.061 0.000 2.287 40 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 40 V C 2.293 178.388 176.094 0.001 0.000 1.053 40 V CA 1.745 64.055 62.300 0.017 0.000 1.027 40 V CB -0.554 31.247 31.823 -0.037 0.000 0.646 40 V HN 0.376 nan 8.190 nan 0.000 0.447 41 L N 0.061 121.275 121.223 -0.015 0.000 2.046 41 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 41 L C 2.346 179.197 176.870 -0.032 0.000 1.077 41 L CA 1.961 56.777 54.840 -0.039 0.000 0.747 41 L CB -0.761 41.241 42.059 -0.096 0.000 0.896 41 L HN 0.209 nan 8.230 nan 0.000 0.432 42 K N -0.719 119.677 120.400 -0.007 0.000 2.211 42 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 42 K C 1.939 178.544 176.600 0.009 0.000 1.050 42 K CA 1.364 57.657 56.287 0.010 0.000 0.945 42 K CB 0.000 32.522 32.500 0.036 0.000 0.732 42 K HN 0.451 nan 8.250 nan 0.000 0.451 43 E N 0.595 120.800 120.200 0.009 0.000 2.107 43 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 43 E C 1.793 178.390 176.600 -0.006 0.000 0.982 43 E CA 0.606 57.010 56.400 0.006 0.000 0.809 43 E CB 0.100 29.805 29.700 0.008 0.000 0.756 43 E HN 0.188 nan 8.360 nan 0.000 0.459 44 L N 0.762 121.981 121.223 -0.005 0.000 2.265 44 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 44 L C 0.850 177.702 176.870 -0.030 0.000 1.117 44 L CA 0.443 55.279 54.840 -0.006 0.000 0.782 44 L CB -0.084 42.006 42.059 0.052 0.000 0.914 44 L HN 0.063 nan 8.230 nan 0.000 0.441 55 M N 1.317 120.974 119.600 0.094 0.000 2.219 55 M HA 0.362 4.842 4.480 -0.000 0.000 0.353 55 M C -0.105 176.261 176.300 0.111 0.000 1.304 55 M CA -0.623 54.735 55.300 0.097 0.000 1.115 55 M CB 0.689 33.351 32.600 0.103 0.000 1.664 55 M HN 0.530 nan 8.290 nan 0.000 0.459 56 L N 7.196 128.470 121.223 0.085 0.000 2.462 56 L HA 0.299 4.638 4.340 -0.000 0.000 0.272 56 L C -1.078 175.835 176.870 0.072 0.000 1.166 56 L CA 0.764 55.654 54.840 0.083 0.000 0.880 56 L CB 0.099 42.207 42.059 0.082 0.000 1.142 56 L HN 0.560 nan 8.230 nan 0.000 0.473 57 I N 4.471 125.085 120.570 0.072 0.000 2.410 57 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 57 I C -0.331 175.791 176.117 0.008 0.000 1.009 57 I CA -0.339 60.966 61.300 0.007 0.000 1.111 57 I CB 1.461 39.448 38.000 -0.022 0.000 1.262 57 I HN 0.506 nan 8.210 nan 0.000 0.443 58 S N 7.295 122.985 115.700 -0.016 0.000 2.438 58 S HA 0.604 5.074 4.470 -0.000 0.000 0.316 58 S C -0.458 174.125 174.600 -0.029 0.000 1.084 58 S CA -0.467 57.747 58.200 0.023 0.000 1.107 58 S CB 1.366 64.635 63.200 0.116 0.000 0.981 58 S HN 0.516 nan 8.310 nan 0.000 0.466 59 I N 2.806 123.369 120.570 -0.012 0.000 2.545 59 I HA 0.829 4.999 4.170 -0.000 0.000 0.292 59 I C -0.048 176.077 176.117 0.013 0.000 1.040 59 I CA 0.081 61.363 61.300 -0.030 0.000 1.068 59 I CB 1.460 39.422 38.000 -0.064 0.000 1.251 59 I HN 0.786 nan 8.210 nan 0.000 0.424 60 G N 5.125 113.940 108.800 0.026 0.000 2.328 60 G HA2 0.304 4.264 3.960 -0.000 0.000 0.295 60 G HA3 0.304 4.264 3.960 -0.000 0.000 0.295 60 G C -2.040 172.896 174.900 0.061 0.000 1.413 60 G CA -0.751 44.375 45.100 0.043 0.000 0.817 60 G HN 0.507 nan 8.290 nan 0.000 0.546 61 E N 0.457 120.691 120.200 0.056 0.000 2.222 61 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 61 E C 0.231 176.874 176.600 0.072 0.000 0.982 61 E CA -0.806 55.634 56.400 0.067 0.000 0.842 61 E CB 1.482 31.209 29.700 0.046 0.000 1.144 61 E HN 0.557 nan 8.360 nan 0.000 0.397 62 K N 0.898 121.347 120.400 0.081 0.000 2.511 62 K HA -0.036 4.284 4.320 -0.000 0.000 0.277 62 K C 0.711 177.338 176.600 0.045 0.000 1.025 62 K CA 1.442 57.770 56.287 0.067 0.000 1.112 62 K CB -0.294 32.243 32.500 0.062 0.000 0.859 62 K HN 0.746 nan 8.250 nan 0.000 0.485 63 G N 3.371 112.193 108.800 0.038 0.000 2.284 63 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 63 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 63 G C -0.395 174.520 174.900 0.025 0.000 1.009 63 G CA 0.014 45.129 45.100 0.025 0.000 0.625 63 G HN 0.692 nan 8.290 nan 0.000 0.501 64 D N 1.108 121.528 120.400 0.035 0.000 2.372 64 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 64 D C 1.479 177.800 176.300 0.036 0.000 1.121 64 D CA -0.259 53.761 54.000 0.034 0.000 0.898 64 D CB 0.872 41.697 40.800 0.040 0.000 1.202 64 D HN 0.132 nan 8.370 nan 0.000 0.428 65 K N 0.689 121.106 120.400 0.028 0.000 2.147 65 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 65 K C 1.939 178.562 176.600 0.038 0.000 1.049 65 K CA 0.816 57.117 56.287 0.023 0.000 0.936 65 K CB -0.280 32.230 32.500 0.016 0.000 0.722 65 K HN 0.475 nan 8.250 nan 0.000 0.446 66 S N 1.182 116.915 115.700 0.054 0.000 2.382 66 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 66 S C 1.870 176.555 174.600 0.143 0.000 1.027 66 S CA 1.356 59.605 58.200 0.081 0.000 0.991 66 S CB -0.587 62.656 63.200 0.071 0.000 0.823 66 S HN 0.154 nan 8.310 nan 0.000 0.469 67 V N -1.732 118.271 119.914 0.149 0.000 3.177 67 V HA 0.470 4.590 4.120 -0.000 0.000 0.342 67 V C 1.745 177.932 176.094 0.155 0.000 1.379 67 V CA -0.478 61.980 62.300 0.263 0.000 1.191 67 V CB -0.734 31.234 31.823 0.242 0.000 1.167 67 V HN 0.247 nan 8.190 nan 0.000 0.471 68 R N 0.984 121.506 120.500 0.036 0.000 2.091 68 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 68 R C 2.237 178.449 176.300 -0.147 0.000 1.136 68 R CA 2.084 58.161 56.100 -0.039 0.000 0.959 68 R CB -0.271 30.003 30.300 -0.042 0.000 0.856 68 R HN 0.538 nan 8.270 nan 0.000 0.437 69 K N -0.063 120.130 120.400 -0.344 0.000 2.280 69 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 69 K C 0.492 176.705 176.600 -0.645 0.000 1.047 69 K CA 1.243 57.172 56.287 -0.598 0.000 0.942 69 K CB 0.185 32.148 32.500 -0.896 0.000 0.739 69 K HN 0.246 nan 8.250 nan 0.000 0.457 70 Y N -0.564 119.720 120.300 -0.026 0.000 2.584 70 Y HA 0.119 4.668 4.550 -0.000 0.000 0.254 70 Y C 1.904 177.737 175.900 -0.111 0.000 1.177 70 Y CA -0.063 57.978 58.100 -0.098 0.000 1.216 70 Y CB 0.171 38.614 38.460 -0.028 0.000 1.172 70 Y HN 0.069 nan 8.280 nan 0.000 0.529 71 S N 0.488 116.193 115.700 0.010 0.000 2.383 71 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 71 S C 1.854 176.446 174.600 -0.014 0.000 1.030 71 S CA 1.232 59.439 58.200 0.013 0.000 1.002 71 S CB -0.230 62.967 63.200 -0.006 0.000 0.829 71 S HN 0.500 nan 8.310 nan 0.000 0.467 72 R N 0.490 120.961 120.500 -0.049 0.000 2.240 72 R HA 0.184 4.524 4.340 -0.000 0.000 0.203 72 R C 2.160 178.409 176.300 -0.085 0.000 1.011 72 R CA 0.749 56.816 56.100 -0.055 0.000 1.007 72 R CB -0.064 30.202 30.300 -0.056 0.000 0.911 72 R HN 0.468 nan 8.270 nan 0.000 0.468 73 Q N 0.218 119.916 119.800 -0.170 0.000 2.398 73 Q HA 0.103 4.442 4.340 -0.000 0.000 0.204 73 Q C 0.526 176.434 176.000 -0.154 0.000 0.932 73 Q CA 0.525 56.123 55.803 -0.341 0.000 0.916 73 Q CB 0.420 28.551 28.738 -1.012 0.000 1.024 73 Q HN 0.343 nan 8.270 nan 0.000 0.504 74 I N 3.888 124.447 120.570 -0.019 0.000 2.436 74 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 74 I C -2.045 174.135 176.117 0.106 0.000 1.083 74 I CA -1.850 59.523 61.300 0.121 0.000 1.372 74 I CB 0.435 38.517 38.000 0.137 0.000 1.408 74 I HN -0.184 nan 8.210 nan 0.000 0.516 75 P HA -0.049 nan 4.420 nan 0.000 0.266 75 P C -0.425 176.947 177.300 0.120 0.000 1.195 75 P CA -0.058 63.138 63.100 0.160 0.000 0.768 75 P CB 0.462 32.299 31.700 0.229 0.000 0.838 76 D N 2.461 122.879 120.400 0.029 0.000 2.845 76 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 76 D C -0.601 175.472 176.300 -0.379 0.000 1.158 76 D CA 0.035 53.956 54.000 -0.132 0.000 0.990 76 D CB -0.746 39.951 40.800 -0.171 0.000 1.094 76 D HN 0.309 nan 8.370 nan 0.000 0.486 77 H N 1.116 120.092 119.070 -0.157 0.000 2.771 77 H HA 0.217 4.773 4.556 -0.000 0.000 0.361 77 H C 0.133 175.426 175.328 -0.059 0.000 1.108 77 H CA -0.958 54.976 56.048 -0.191 0.000 1.201 77 H CB 1.451 30.976 29.762 -0.395 0.000 1.681 77 H HN 0.002 nan 8.280 nan 0.000 0.534 78 K N 2.162 122.586 120.400 0.041 0.000 2.530 78 K HA -0.115 4.204 4.320 -0.000 0.000 0.280 78 K C 0.496 177.179 176.600 0.138 0.000 1.004 78 K CA 0.743 57.069 56.287 0.065 0.000 1.071 78 K CB 0.489 32.998 32.500 0.016 0.000 0.876 78 K HN 0.817 nan 8.250 nan 0.000 0.487 79 E N -1.255 119.066 120.200 0.202 0.000 3.801 79 E HA -0.184 4.165 4.350 -0.000 0.000 0.319 79 E C 0.656 177.552 176.600 0.492 0.000 0.784 79 E CA 0.869 57.488 56.400 0.365 0.000 1.183 79 E CB -1.568 28.413 29.700 0.469 0.000 1.601 79 E HN 0.850 nan 8.360 nan 0.000 0.441 80 G N 0.296 109.304 108.800 0.347 0.000 2.606 80 G HA2 0.433 4.393 3.960 -0.000 0.000 0.252 80 G HA3 0.433 4.393 3.960 -0.000 0.000 0.252 80 G C -0.326 174.824 174.900 0.418 0.000 1.206 80 G CA 0.300 45.604 45.100 0.341 0.000 0.861 80 G HN 0.265 nan 8.290 nan 0.000 0.561 81 Y N -1.756 118.729 120.300 0.308 0.000 2.624 81 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 81 Y C -1.758 174.302 175.900 0.267 0.000 1.155 81 Y CA -2.140 56.111 58.100 0.252 0.000 1.046 81 Y CB 1.262 39.852 38.460 0.217 0.000 1.316 81 Y HN 0.640 nan 8.280 nan 0.000 0.457 82 Y N 3.480 123.944 120.300 0.272 0.000 2.352 82 Y HA 0.744 5.293 4.550 -0.000 0.000 0.339 82 Y C -1.647 174.392 175.900 0.232 0.000 0.992 82 Y CA -1.703 56.503 58.100 0.175 0.000 1.100 82 Y CB 1.642 40.167 38.460 0.109 0.000 1.192 82 Y HN 0.956 nan 8.280 nan 0.000 0.458 83 L N 5.740 126.734 121.223 -0.382 0.000 2.410 83 L HA 0.727 5.067 4.340 -0.000 0.000 0.270 83 L C -1.370 175.132 176.870 -0.612 0.000 0.983 83 L CA -0.281 54.358 54.840 -0.334 0.000 0.822 83 L CB 1.751 43.829 42.059 0.030 0.000 1.285 83 L HN 0.681 nan 8.230 nan 0.000 0.409 84 S N 3.483 118.893 115.700 -0.484 0.000 2.541 84 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 84 S C -1.578 172.944 174.600 -0.130 0.000 1.112 84 S CA -0.449 57.553 58.200 -0.331 0.000 0.925 84 S CB 1.943 64.951 63.200 -0.321 0.000 1.067 84 S HN 0.431 nan 8.310 nan 0.000 0.479 85 V N 5.118 125.005 119.914 -0.044 0.000 2.524 85 V HA 0.551 4.671 4.120 -0.000 0.000 0.297 85 V C -0.692 175.415 176.094 0.022 0.000 1.035 85 V CA -0.801 61.509 62.300 0.017 0.000 0.867 85 V CB 1.271 33.132 31.823 0.064 0.000 1.004 85 V HN 0.997 nan 8.190 nan 0.000 0.426 86 N N 2.056 120.775 118.700 0.032 0.000 3.157 86 N HA 0.476 5.215 4.740 -0.000 0.000 0.291 86 N C 0.303 175.838 175.510 0.041 0.000 1.515 86 N CA -0.947 52.126 53.050 0.038 0.000 0.807 86 N CB 1.131 39.646 38.487 0.048 0.000 1.672 86 N HN 0.257 nan 8.380 nan 0.000 0.592 87 E N -0.497 119.727 120.200 0.039 0.000 2.265 87 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 87 E C 1.214 177.841 176.600 0.045 0.000 0.996 87 E CA 0.976 57.399 56.400 0.038 0.000 0.832 87 E CB 0.043 29.763 29.700 0.033 0.000 0.756 87 E HN 0.580 nan 8.360 nan 0.000 0.491 88 K N 0.847 121.277 120.400 0.051 0.000 2.044 88 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 88 K C 0.328 176.966 176.600 0.063 0.000 1.045 88 K CA 1.236 57.557 56.287 0.058 0.000 0.951 88 K CB 0.368 32.907 32.500 0.065 0.000 0.738 88 K HN 0.244 nan 8.250 nan 0.000 0.443 89 E N -0.670 119.567 120.200 0.062 0.000 2.437 89 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 89 E C -1.224 175.388 176.600 0.020 0.000 1.044 89 E CA -0.879 55.554 56.400 0.054 0.000 0.826 89 E CB 1.262 31.011 29.700 0.080 0.000 1.358 89 E HN 0.033 nan 8.360 nan 0.000 0.459 90 I N 1.170 121.731 120.570 -0.016 0.000 2.465 90 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 90 I C -1.052 174.964 176.117 -0.168 0.000 1.014 90 I CA -1.215 60.035 61.300 -0.083 0.000 1.093 90 I CB 2.082 40.025 38.000 -0.095 0.000 1.267 90 I HN 0.326 nan 8.210 nan 0.000 0.431 91 V N 7.294 127.062 119.914 -0.244 0.000 2.588 91 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 91 V C -0.474 175.455 176.094 -0.274 0.000 1.042 91 V CA -0.516 61.595 62.300 -0.314 0.000 0.877 91 V CB 2.020 33.512 31.823 -0.552 0.000 0.996 91 V HN 0.462 nan 8.190 nan 0.000 0.425 92 L N 4.482 125.582 121.223 -0.205 0.000 2.492 92 L HA 0.802 5.142 4.340 -0.000 0.000 0.258 92 L C -0.175 176.671 176.870 -0.041 0.000 1.028 92 L CA -0.281 54.460 54.840 -0.164 0.000 0.900 92 L CB 1.624 43.513 42.059 -0.284 0.000 1.191 92 L HN 0.722 nan 8.230 nan 0.000 0.459 93 A N 1.834 124.699 122.820 0.075 0.000 2.410 93 A HA 0.808 5.128 4.320 -0.000 0.000 0.289 93 A C 0.127 177.846 177.584 0.226 0.000 1.200 93 A CA -0.354 51.773 52.037 0.151 0.000 0.751 93 A CB 1.102 20.228 19.000 0.210 0.000 1.161 93 A HN 0.595 nan 8.150 nan 0.000 0.459 94 G N 0.794 109.704 108.800 0.182 0.000 2.400 94 G HA2 0.361 4.321 3.960 -0.000 0.000 0.301 94 G HA3 0.361 4.321 3.960 -0.000 0.000 0.301 94 G C 0.607 175.618 174.900 0.185 0.000 1.154 94 G CA -0.390 44.847 45.100 0.228 0.000 0.852 94 G HN 0.674 nan 8.290 nan 0.000 0.511 95 N N -0.003 118.817 118.700 0.201 0.000 2.289 95 N HA -0.064 4.675 4.740 -0.000 0.000 0.184 95 N C 0.239 175.811 175.510 0.103 0.000 1.016 95 N CA 1.611 54.744 53.050 0.139 0.000 0.872 95 N CB 0.112 38.680 38.487 0.136 0.000 0.973 95 N HN 0.761 nan 8.380 nan 0.000 0.433 96 D N -3.140 117.327 120.400 0.111 0.000 2.677 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.298 96 D C 0.294 176.630 176.300 0.061 0.000 1.250 96 D CA -0.618 53.426 54.000 0.073 0.000 0.888 96 D CB 0.210 41.051 40.800 0.067 0.000 1.397 96 D HN -0.089 nan 8.370 nan 0.000 0.461 97 E N -0.489 119.727 120.200 0.026 0.000 2.085 97 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 97 E C 1.758 178.346 176.600 -0.021 0.000 0.994 97 E CA 0.937 57.336 56.400 -0.003 0.000 0.801 97 E CB 0.044 29.723 29.700 -0.035 0.000 0.743 97 E HN 0.337 nan 8.360 nan 0.000 0.453 98 R N 0.339 120.809 120.500 -0.051 0.000 2.081 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 98 R C 2.480 178.643 176.300 -0.228 0.000 1.131 98 R CA 1.407 57.383 56.100 -0.208 0.000 0.960 98 R CB -0.471 29.727 30.300 -0.170 0.000 0.856 98 R HN 0.227 nan 8.270 nan 0.000 0.436 99 G N -0.603 108.230 108.800 0.054 0.000 2.469 99 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 99 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 99 G C 1.302 176.310 174.900 0.180 0.000 1.150 99 G CA 1.490 46.751 45.100 0.269 0.000 0.763 99 G HN 0.353 nan 8.290 nan 0.000 0.561 100 T N -0.284 114.324 114.554 0.090 0.000 2.746 100 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 100 T C 1.991 176.681 174.700 -0.017 0.000 1.039 100 T CA 1.331 63.452 62.100 0.034 0.000 1.142 100 T CB -0.356 68.532 68.868 0.034 0.000 0.866 100 T HN 0.360 nan 8.240 nan 0.000 0.444 101 Y N 0.830 121.048 120.300 -0.137 0.000 2.181 101 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 101 Y C 2.089 177.940 175.900 -0.081 0.000 1.146 101 Y CA 1.154 59.174 58.100 -0.133 0.000 1.164 101 Y CB -0.411 37.941 38.460 -0.180 0.000 0.982 101 Y HN 0.182 nan 8.280 nan 0.000 0.515 102 Y N -0.413 119.865 120.300 -0.037 0.000 2.242 102 Y HA -0.112 4.437 4.550 -0.000 0.000 0.291 102 Y C 2.667 178.115 175.900 -0.753 0.000 1.137 102 Y CA 0.465 58.409 58.100 -0.259 0.000 1.181 102 Y CB -1.540 36.961 38.460 0.068 0.000 0.989 102 Y HN 0.228 nan 8.280 nan 0.000 0.527 103 A N 0.115 122.423 122.820 -0.853 0.000 1.917 103 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 103 A C 2.272 179.573 177.584 -0.470 0.000 1.182 103 A CA 1.640 53.057 52.037 -1.033 0.000 0.633 103 A CB -0.915 17.765 19.000 -0.533 0.000 0.819 103 A HN 0.347 nan 8.150 nan 0.000 0.448 104 L N -0.644 120.375 121.223 -0.339 0.000 2.156 104 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 104 L C 2.627 179.373 176.870 -0.205 0.000 1.095 104 L CA 1.355 56.062 54.840 -0.222 0.000 0.770 104 L CB -1.237 40.679 42.059 -0.238 0.000 0.914 104 L HN 0.471 nan 8.230 nan 0.000 0.439 105 Q N -0.872 118.733 119.800 -0.326 0.000 2.167 105 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 105 Q C 2.126 177.991 176.000 -0.224 0.000 0.970 105 Q CA 1.478 57.107 55.803 -0.290 0.000 0.855 105 Q CB -0.453 28.098 28.738 -0.312 0.000 0.911 105 Q HN 0.433 nan 8.270 nan 0.000 0.438 106 T N 0.999 115.415 114.554 -0.231 0.000 2.770 106 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 106 T C 1.473 176.130 174.700 -0.072 0.000 1.039 106 T CA 0.725 62.735 62.100 -0.151 0.000 1.142 106 T CB -0.389 68.420 68.868 -0.097 0.000 0.868 106 T HN 0.185 nan 8.240 nan 0.000 0.435 107 F N 2.499 122.326 119.950 -0.205 0.000 2.120 107 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 107 F C 2.439 178.154 175.800 -0.143 0.000 1.095 107 F CA 1.077 58.979 58.000 -0.163 0.000 1.249 107 F CB -0.757 38.138 39.000 -0.175 0.000 0.995 107 F HN 0.153 nan 8.300 nan 0.000 0.480 108 A N -0.417 122.337 122.820 -0.111 0.000 1.940 108 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 108 A C 2.101 179.560 177.584 -0.209 0.000 1.176 108 A CA 1.971 53.900 52.037 -0.179 0.000 0.631 108 A CB -0.781 18.151 19.000 -0.113 0.000 0.814 108 A HN 0.631 nan 8.150 nan 0.000 0.446 109 Q N -0.656 119.036 119.800 -0.180 0.000 2.245 109 Q HA 0.090 4.430 4.340 -0.000 0.000 0.201 109 Q C 1.911 177.811 176.000 -0.166 0.000 0.955 109 Q CA 0.855 56.569 55.803 -0.148 0.000 0.870 109 Q CB -0.207 28.458 28.738 -0.122 0.000 0.945 109 Q HN 0.689 nan 8.270 nan 0.000 0.461 110 L N 0.265 121.356 121.223 -0.220 0.000 2.093 110 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 110 L C 0.840 177.546 176.870 -0.272 0.000 1.085 110 L CA 0.006 54.710 54.840 -0.228 0.000 0.755 110 L CB -0.272 41.637 42.059 -0.251 0.000 0.904 110 L HN 0.223 nan 8.230 nan 0.000 0.435 111 L N 1.730 122.723 121.223 -0.383 0.000 2.477 111 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 111 L C -0.231 176.519 176.870 -0.201 0.000 1.157 111 L CA 0.872 55.507 54.840 -0.342 0.000 0.889 111 L CB -0.231 41.580 42.059 -0.414 0.000 1.158 111 L HN -0.007 nan 8.230 nan 0.000 0.473 112 K N 4.989 125.298 120.400 -0.152 0.000 2.668 112 K HA 0.211 4.531 4.320 -0.000 0.000 0.246 112 K C -0.895 175.656 176.600 -0.081 0.000 0.976 112 K CA -0.488 55.737 56.287 -0.103 0.000 0.902 112 K CB 1.328 33.776 32.500 -0.086 0.000 1.172 112 K HN 0.671 nan 8.250 nan 0.000 0.452 113 D N 1.930 122.288 120.400 -0.070 0.000 2.723 113 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 113 D C 0.656 176.925 176.300 -0.052 0.000 1.138 113 D CA 1.567 55.535 54.000 -0.053 0.000 0.676 113 D CB -0.580 40.194 40.800 -0.042 0.000 1.069 113 D HN 1.086 nan 8.370 nan 0.000 0.430 114 G N -0.087 108.675 108.800 -0.064 0.000 2.155 114 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 114 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 114 G C 0.206 175.070 174.900 -0.060 0.000 0.983 114 G CA 1.013 46.079 45.100 -0.057 0.000 0.676 114 G HN 0.469 nan 8.290 nan 0.000 0.528 115 K N -0.661 119.694 120.400 -0.075 0.000 2.318 115 K HA 0.802 5.122 4.320 -0.000 0.000 0.249 115 K C -0.294 176.245 176.600 -0.102 0.000 0.942 115 K CA -0.796 55.449 56.287 -0.069 0.000 0.808 115 K CB 2.058 34.528 32.500 -0.051 0.000 1.189 115 K HN 0.105 nan 8.250 nan 0.000 0.428 116 L N 3.567 124.739 121.223 -0.085 0.000 2.365 116 L HA 0.540 4.879 4.340 -0.000 0.000 0.273 116 L C -2.340 174.493 176.870 -0.061 0.000 1.000 116 L CA -2.220 52.556 54.840 -0.105 0.000 0.819 116 L CB 2.287 44.292 42.059 -0.090 0.000 1.284 116 L HN 0.448 nan 8.230 nan 0.000 0.418 117 P HA 0.075 nan 4.420 nan 0.000 0.278 117 P C -1.038 176.251 177.300 -0.017 0.000 1.238 117 P CA -0.471 62.608 63.100 -0.036 0.000 0.794 117 P CB 0.932 32.608 31.700 -0.040 0.000 0.955 118 E N 1.914 122.111 120.200 -0.005 0.000 2.159 118 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 118 E C -0.446 176.156 176.600 0.004 0.000 1.138 118 E CA -0.480 55.923 56.400 0.006 0.000 0.915 118 E CB -0.038 29.669 29.700 0.012 0.000 1.028 118 E HN 0.280 nan 8.360 nan 0.000 0.423 119 V N 1.114 121.028 119.914 0.001 0.000 3.114 119 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 119 V C -0.831 175.249 176.094 -0.024 0.000 1.168 119 V CA -1.074 61.223 62.300 -0.006 0.000 1.015 119 V CB 1.898 33.714 31.823 -0.011 0.000 1.050 119 V HN 0.704 nan 8.190 nan 0.000 0.433 120 E N 1.895 122.084 120.200 -0.019 0.000 2.241 120 E HA 0.696 5.046 4.350 -0.000 0.000 0.263 120 E C -1.892 174.689 176.600 -0.031 0.000 0.882 120 E CA -0.730 55.640 56.400 -0.049 0.000 0.769 120 E CB 2.205 31.939 29.700 0.057 0.000 1.185 120 E HN 0.826 nan 8.360 nan 0.000 0.415 121 I N 4.054 124.564 120.570 -0.100 0.000 2.466 121 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 121 I C -0.727 175.381 176.117 -0.016 0.000 1.026 121 I CA -0.836 60.446 61.300 -0.030 0.000 1.078 121 I CB 2.010 40.028 38.000 0.029 0.000 1.249 121 I HN 0.335 nan 8.210 nan 0.000 0.429 122 K N 4.482 124.895 120.400 0.021 0.000 2.323 122 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 122 K C -1.395 175.116 176.600 -0.148 0.000 0.947 122 K CA -0.741 55.565 56.287 0.032 0.000 0.819 122 K CB 2.106 34.699 32.500 0.154 0.000 1.109 122 K HN 0.367 nan 8.250 nan 0.000 0.429 123 D N 1.619 121.814 120.400 -0.342 0.000 2.602 123 D HA 0.506 5.146 4.640 -0.000 0.000 0.236 123 D C -1.764 174.385 176.300 -0.251 0.000 1.209 123 D CA -0.280 53.448 54.000 -0.454 0.000 0.831 123 D CB 1.324 41.739 40.800 -0.640 0.000 1.478 123 D HN 0.419 nan 8.370 nan 0.000 0.438 124 Y N -1.895 118.246 120.300 -0.265 0.000 2.717 124 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 124 Y C -3.127 171.987 175.900 -1.310 0.000 1.187 124 Y CA -1.819 55.965 58.100 -0.526 0.000 1.128 124 Y CB 0.593 38.776 38.460 -0.462 0.000 1.360 124 Y HN 0.066 nan 8.280 nan 0.000 0.467 125 P HA 0.280 nan 4.420 nan 0.000 0.282 125 P C -0.164 176.775 177.300 -0.601 0.000 1.249 125 P CA -0.284 61.910 63.100 -1.509 0.000 0.806 125 P CB 2.067 33.155 31.700 -1.019 0.000 0.984 126 S N 0.333 115.721 115.700 -0.520 0.000 2.470 126 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 126 S C 0.859 175.331 174.600 -0.214 0.000 1.006 126 S CA 0.297 58.334 58.200 -0.271 0.000 0.934 126 S CB -0.006 63.030 63.200 -0.273 0.000 0.778 126 S HN 0.327 nan 8.310 nan 0.000 0.517 127 V N 1.942 121.710 119.914 -0.243 0.000 2.540 127 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 127 V C 0.889 176.878 176.094 -0.175 0.000 1.035 127 V CA -0.835 61.362 62.300 -0.172 0.000 0.873 127 V CB 1.922 33.654 31.823 -0.152 0.000 0.992 127 V HN 0.044 nan 8.190 nan 0.000 0.428 128 R N 3.933 124.311 120.500 -0.204 0.000 2.066 128 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 128 R C -0.131 175.894 176.300 -0.458 0.000 1.131 128 R CA 1.700 57.580 56.100 -0.368 0.000 0.955 128 R CB -0.150 29.853 30.300 -0.495 0.000 0.851 128 R HN 0.575 nan 8.270 nan 0.000 0.432 129 Y N 0.321 120.609 120.300 -0.020 0.000 2.335 129 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 129 Y C -0.430 175.436 175.900 -0.056 0.000 0.977 129 Y CA -0.899 57.189 58.100 -0.020 0.000 1.114 129 Y CB 1.632 40.056 38.460 -0.059 0.000 1.182 129 Y HN -0.061 nan 8.280 nan 0.000 0.463 130 R N 1.840 122.453 120.500 0.187 0.000 2.533 130 R HA 0.770 5.110 4.340 -0.000 0.000 0.288 130 R C -0.250 176.124 176.300 0.123 0.000 1.039 130 R CA -0.774 55.413 56.100 0.145 0.000 0.909 130 R CB 2.222 32.602 30.300 0.133 0.000 1.195 130 R HN 0.905 nan 8.270 nan 0.000 0.438 131 G N 0.775 109.626 108.800 0.084 0.000 2.512 131 G HA2 0.269 4.228 3.960 -0.000 0.000 0.181 131 G HA3 0.269 4.228 3.960 -0.000 0.000 0.181 131 G C -1.793 173.065 174.900 -0.070 0.000 1.173 131 G CA -0.474 44.596 45.100 -0.050 0.000 0.988 131 G HN 0.309 nan 8.290 nan 0.000 0.485 132 V N 0.276 120.099 119.914 -0.152 0.000 2.588 132 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 132 V C -0.410 175.569 176.094 -0.191 0.000 1.042 132 V CA -0.749 61.497 62.300 -0.090 0.000 0.877 132 V CB 1.519 33.365 31.823 0.039 0.000 0.996 132 V HN 1.076 nan 8.190 nan 0.000 0.425 133 V N 4.642 124.328 119.914 -0.380 0.000 2.350 133 V HA 0.442 4.562 4.120 -0.000 0.000 0.276 133 V C 0.323 176.062 176.094 -0.592 0.000 1.028 133 V CA -0.248 61.677 62.300 -0.625 0.000 0.860 133 V CB 1.375 32.542 31.823 -1.093 0.000 0.990 133 V HN 1.038 nan 8.190 nan 0.000 0.453 134 E N 5.128 124.926 120.200 -0.670 0.000 1.865 134 E HA 0.390 4.739 4.350 -0.000 0.000 0.269 134 E C 0.725 176.729 176.600 -0.994 0.000 1.177 134 E CA 0.396 56.252 56.400 -0.907 0.000 0.932 134 E CB 0.216 29.316 29.700 -1.001 0.000 1.066 134 E HN 0.920 nan 8.360 nan 0.000 0.405 135 G N 4.425 112.755 108.800 -0.784 0.000 3.979 135 G HA2 0.106 4.066 3.960 -0.000 0.000 0.287 135 G HA3 0.106 4.066 3.960 -0.000 0.000 0.287 135 G C -0.255 174.424 174.900 -0.369 0.000 1.011 135 G CA -0.397 44.401 45.100 -0.504 0.000 0.818 135 G HN 0.457 nan 8.290 nan 0.000 0.470 136 F N -0.425 119.329 119.950 -0.326 0.000 2.380 136 F HA 0.812 5.339 4.527 -0.000 0.000 0.319 136 F C -0.337 175.258 175.800 -0.341 0.000 1.113 136 F CA -2.778 55.069 58.000 -0.255 0.000 1.056 136 F CB 0.370 39.259 39.000 -0.185 0.000 1.289 136 F HN -0.037 nan 8.300 nan 0.000 0.515 137 Y N 0.440 120.858 120.300 0.197 0.000 2.320 137 Y HA 0.593 5.143 4.550 -0.000 0.000 0.324 137 Y C 0.849 176.894 175.900 0.242 0.000 1.190 137 Y CA 0.213 58.381 58.100 0.113 0.000 1.215 137 Y CB 1.125 39.573 38.460 -0.020 0.000 1.221 137 Y HN 1.099 nan 8.280 nan 0.000 0.486 138 G N 0.207 109.215 108.800 0.345 0.000 2.373 138 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.634 138 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.634 138 G C -1.026 174.042 174.900 0.279 0.000 1.267 138 G CA -1.154 44.113 45.100 0.278 0.000 1.008 138 G HN 0.515 nan 8.290 nan 0.000 0.497 139 T N 3.662 118.354 114.554 0.229 0.000 2.765 139 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 139 T C -1.867 173.023 174.700 0.317 0.000 0.946 139 T CA 0.337 62.570 62.100 0.222 0.000 1.185 139 T CB 0.542 69.515 68.868 0.176 0.000 0.887 139 T HN 0.471 nan 8.240 nan 0.000 0.532 140 P HA 0.003 nan 4.420 nan 0.000 0.266 140 P C -0.016 177.500 177.300 0.359 0.000 1.193 140 P CA -0.505 62.684 63.100 0.148 0.000 0.770 140 P CB 0.386 32.121 31.700 0.059 0.000 0.836 141 W N 1.768 123.202 121.300 0.224 0.000 2.314 141 W HA 0.035 4.695 4.660 -0.001 0.000 0.339 141 W C 1.099 177.716 176.519 0.162 0.000 1.293 141 W CA -0.236 57.222 57.345 0.188 0.000 1.288 141 W CB -0.953 28.618 29.460 0.185 0.000 1.186 141 W HN 0.360 nan 8.180 nan 0.000 0.566 142 S N 1.446 117.344 115.700 0.329 0.000 2.580 142 S HA -0.109 4.361 4.470 -0.000 0.000 0.266 142 S C 1.121 175.867 174.600 0.243 0.000 1.354 142 S CA 0.348 58.693 58.200 0.241 0.000 1.008 142 S CB 0.743 64.032 63.200 0.149 0.000 0.898 142 S HN 0.569 nan 8.310 nan 0.000 0.555 143 H N 1.147 120.300 119.070 0.139 0.000 2.321 143 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 143 H C 2.114 177.471 175.328 0.049 0.000 1.087 143 H CA 2.446 58.559 56.048 0.109 0.000 1.319 143 H CB -0.163 29.646 29.762 0.078 0.000 1.379 143 H HN 0.622 nan 8.280 nan 0.000 0.501 144 Q N -0.019 119.782 119.800 0.001 0.000 2.124 144 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 144 Q C 2.548 178.458 176.000 -0.151 0.000 0.977 144 Q CA 1.194 56.937 55.803 -0.100 0.000 0.850 144 Q CB -0.573 28.147 28.738 -0.030 0.000 0.901 144 Q HN 0.627 nan 8.270 nan 0.000 0.429 145 A N 1.276 124.025 122.820 -0.118 0.000 1.902 145 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 145 A C 2.179 179.593 177.584 -0.282 0.000 1.181 145 A CA 1.383 53.280 52.037 -0.233 0.000 0.623 145 A CB -0.439 18.402 19.000 -0.266 0.000 0.818 145 A HN 0.264 nan 8.150 nan 0.000 0.443 146 R N -0.580 119.841 120.500 -0.131 0.000 2.096 146 R HA -0.037 4.302 4.340 -0.000 0.000 0.235 146 R C 2.023 178.158 176.300 -0.275 0.000 1.127 146 R CA 1.385 57.411 56.100 -0.124 0.000 0.968 146 R CB -0.515 29.836 30.300 0.085 0.000 0.861 146 R HN 0.510 nan 8.270 nan 0.000 0.440 147 L N -0.188 120.852 121.223 -0.306 0.000 2.046 147 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 147 L C 2.627 179.345 176.870 -0.254 0.000 1.077 147 L CA 1.180 55.848 54.840 -0.286 0.000 0.747 147 L CB -0.457 41.424 42.059 -0.296 0.000 0.896 147 L HN 0.198 nan 8.230 nan 0.000 0.432 148 S N -0.990 114.554 115.700 -0.261 0.000 2.356 148 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 148 S C 2.042 176.458 174.600 -0.307 0.000 1.032 148 S CA 1.083 59.134 58.200 -0.247 0.000 1.005 148 S CB -0.048 62.997 63.200 -0.258 0.000 0.867 148 S HN 0.370 nan 8.310 nan 0.000 0.449 149 Q N 0.770 120.301 119.800 -0.450 0.000 2.045 149 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 149 Q C 2.344 177.705 176.000 -1.065 0.000 0.991 149 Q CA 1.492 56.882 55.803 -0.689 0.000 0.851 149 Q CB -0.766 27.570 28.738 -0.669 0.000 0.911 149 Q HN 0.554 nan 8.270 nan 0.000 0.418 150 L N 0.580 121.341 121.223 -0.770 0.000 2.083 150 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 150 L C 2.457 179.176 176.870 -0.251 0.000 1.083 150 L CA 1.227 55.744 54.840 -0.538 0.000 0.752 150 L CB -0.359 41.548 42.059 -0.253 0.000 0.899 150 L HN 0.180 nan 8.230 nan 0.000 0.433 151 K N -0.788 119.502 120.400 -0.183 0.000 2.097 151 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 151 K C 2.089 178.717 176.600 0.047 0.000 1.050 151 K CA 1.208 57.472 56.287 -0.038 0.000 0.938 151 K CB -0.184 32.294 32.500 -0.038 0.000 0.718 151 K HN 0.089 nan 8.250 nan 0.000 0.442 152 F N 0.942 120.799 119.950 -0.154 0.000 2.146 152 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 152 F C 1.836 177.719 175.800 0.139 0.000 1.096 152 F CA 1.312 59.295 58.000 -0.028 0.000 1.275 152 F CB -0.186 38.779 39.000 -0.058 0.000 1.008 152 F HN -0.029 nan 8.300 nan 0.000 0.480 153 Y N 0.308 120.703 120.300 0.157 0.000 2.165 153 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 153 Y C 2.783 178.725 175.900 0.070 0.000 1.155 153 Y CA 0.595 58.752 58.100 0.095 0.000 1.164 153 Y CB -1.799 36.757 38.460 0.161 0.000 0.978 153 Y HN 0.095 nan 8.280 nan 0.000 0.513 154 G N 0.131 109.096 108.800 0.275 0.000 2.446 154 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 154 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 154 G C 1.732 176.763 174.900 0.217 0.000 1.168 154 G CA 0.978 46.292 45.100 0.356 0.000 0.771 154 G HN 0.354 nan 8.290 nan 0.000 0.551 155 K N 0.114 120.531 120.400 0.028 0.000 2.209 155 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 155 K C 1.393 177.841 176.600 -0.253 0.000 1.048 155 K CA 1.153 57.365 56.287 -0.125 0.000 0.940 155 K CB -0.064 32.350 32.500 -0.144 0.000 0.729 155 K HN 0.307 nan 8.250 nan 0.000 0.451 156 N N 0.144 118.675 118.700 -0.282 0.000 2.214 156 N HA 0.078 4.817 4.740 -0.000 0.000 0.214 156 N C -0.888 174.389 175.510 -0.387 0.000 1.132 156 N CA -0.082 52.724 53.050 -0.407 0.000 0.856 156 N CB 0.625 38.812 38.487 -0.501 0.000 1.020 156 N HN -0.023 nan 8.380 nan 0.000 0.509 157 K N -0.118 120.074 120.400 -0.347 0.000 3.192 157 K HA -0.203 4.117 4.320 -0.000 0.000 0.278 157 K C -0.677 175.825 176.600 -0.162 0.000 1.164 157 K CA 0.600 56.520 56.287 -0.611 0.000 0.816 157 K CB -1.658 30.038 32.500 -1.341 0.000 1.256 157 K HN 0.357 nan 8.250 nan 0.000 0.497 158 M N 1.525 121.148 119.600 0.038 0.000 2.180 158 M HA 0.079 4.559 4.480 -0.000 0.000 0.358 158 M C 1.146 177.601 176.300 0.257 0.000 1.233 158 M CA -0.064 55.308 55.300 0.121 0.000 1.114 158 M CB 0.630 33.245 32.600 0.026 0.000 1.594 158 M HN 0.188 nan 8.290 nan 0.000 0.467 159 N N 0.199 119.069 118.700 0.282 0.000 2.177 159 N HA 0.105 4.845 4.740 -0.000 0.000 0.218 159 N C -0.888 174.803 175.510 0.301 0.000 1.182 159 N CA -0.270 52.988 53.050 0.346 0.000 0.882 159 N CB 0.694 39.428 38.487 0.411 0.000 1.052 159 N HN 0.380 nan 8.380 nan 0.000 0.519 160 T N 0.574 115.271 114.554 0.239 0.000 2.928 160 T HA 0.265 4.614 4.350 -0.000 0.000 0.296 160 T C -2.141 172.655 174.700 0.159 0.000 1.000 160 T CA -0.454 61.765 62.100 0.199 0.000 0.989 160 T CB 1.429 70.424 68.868 0.212 0.000 1.005 160 T HN 0.179 nan 8.240 nan 0.000 0.442 161 Y N 4.212 124.524 120.300 0.021 0.000 2.349 161 Y HA 0.611 5.161 4.550 -0.000 0.000 0.324 161 Y C -1.318 174.457 175.900 -0.209 0.000 1.005 161 Y CA -1.474 56.607 58.100 -0.031 0.000 1.240 161 Y CB 0.515 39.073 38.460 0.163 0.000 1.117 161 Y HN 0.601 nan 8.280 nan 0.000 0.463 162 I N 7.479 127.664 120.570 -0.641 0.000 2.304 162 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 162 I C -0.896 174.565 176.117 -1.094 0.000 1.018 162 I CA -0.842 60.019 61.300 -0.733 0.000 1.260 162 I CB 0.644 38.392 38.000 -0.419 0.000 1.390 162 I HN 0.629 nan 8.210 nan 0.000 0.475 163 Y N 6.015 125.563 120.300 -1.253 0.000 2.452 163 Y HA 0.531 5.081 4.550 -0.001 0.000 0.348 163 Y C 0.675 176.034 175.900 -0.902 0.000 0.985 163 Y CA -0.279 57.188 58.100 -1.055 0.000 1.214 163 Y CB 0.988 39.018 38.460 -0.717 0.000 1.136 163 Y HN 0.612 nan 8.280 nan 0.000 0.523 164 G N 7.180 115.255 108.800 -1.209 0.000 5.233 164 G HA2 0.150 4.110 3.960 -0.000 0.000 0.203 164 G HA3 0.150 4.110 3.960 -0.000 0.000 0.203 164 G C -3.300 170.814 174.900 -1.309 0.000 0.734 164 G CA -0.883 43.362 45.100 -1.425 0.000 0.662 164 G HN 0.418 nan 8.290 nan 0.000 0.468 165 P HA 0.123 nan 4.420 nan 0.000 0.266 165 P C 0.909 177.858 177.300 -0.585 0.000 1.215 165 P CA -0.070 62.451 63.100 -0.964 0.000 0.763 165 P CB 1.474 32.705 31.700 -0.782 0.000 0.806 166 K N 1.911 121.969 120.400 -0.569 0.000 2.211 166 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 166 K C 0.310 176.817 176.600 -0.155 0.000 1.047 166 K CA 1.416 57.438 56.287 -0.441 0.000 0.935 166 K CB -0.162 31.735 32.500 -1.006 0.000 0.728 166 K HN 0.488 nan 8.250 nan 0.000 0.452 167 D N 0.927 121.265 120.400 -0.103 0.000 2.388 167 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 167 D C -0.225 176.111 176.300 0.060 0.000 1.133 167 D CA 0.036 54.054 54.000 0.030 0.000 0.831 167 D CB 0.052 40.904 40.800 0.087 0.000 0.962 167 D HN 0.052 nan 8.370 nan 0.000 0.502 168 D N 1.591 122.030 120.400 0.065 0.000 2.316 168 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 168 D C -1.393 175.014 176.300 0.178 0.000 1.171 168 D CA -1.993 52.127 54.000 0.199 0.000 0.856 168 D CB 1.825 42.808 40.800 0.306 0.000 1.090 168 D HN -0.041 nan 8.370 nan 0.000 0.476 169 P HA -0.114 nan 4.420 nan 0.000 0.229 169 P C 0.597 177.747 177.300 -0.250 0.000 1.160 169 P CA 0.711 63.724 63.100 -0.144 0.000 0.777 169 P CB 0.043 31.549 31.700 -0.323 0.000 0.814 170 Y N -1.507 118.842 120.300 0.082 0.000 2.529 170 Y HA 0.002 4.552 4.550 -0.001 0.000 0.290 170 Y C 2.629 178.708 175.900 0.298 0.000 1.177 170 Y CA 0.641 58.705 58.100 -0.060 0.000 1.305 170 Y CB -0.871 37.104 38.460 -0.808 0.000 1.047 170 Y HN 0.154 nan 8.280 nan 0.000 0.522 171 H N -1.703 117.588 119.070 0.370 0.000 2.439 171 H HA 0.227 4.783 4.556 -0.000 0.000 0.299 171 H C 1.303 176.741 175.328 0.182 0.000 1.033 171 H CA 0.807 57.026 56.048 0.285 0.000 1.348 171 H CB 0.333 30.176 29.762 0.134 0.000 1.449 171 H HN 0.048 nan 8.280 nan 0.000 0.544 172 S N -0.857 114.864 115.700 0.035 0.000 2.753 172 S HA 0.747 5.217 4.470 -0.000 0.000 0.302 172 S C -0.540 174.221 174.600 0.268 0.000 1.104 172 S CA -0.409 57.827 58.200 0.060 0.000 0.968 172 S CB 0.654 63.898 63.200 0.074 0.000 1.278 172 S HN 0.574 nan 8.310 nan 0.000 0.549 173 A N 1.611 124.606 122.820 0.291 0.000 2.340 173 A HA 0.578 4.898 4.320 -0.000 0.000 0.268 173 A C -1.690 175.955 177.584 0.102 0.000 1.100 173 A CA -1.173 51.050 52.037 0.310 0.000 0.803 173 A CB -0.163 19.000 19.000 0.272 0.000 1.043 173 A HN 0.735 nan 8.150 nan 0.000 0.488 174 P HA 0.050 nan 4.420 nan 0.000 0.251 174 P C 0.135 177.246 177.300 -0.315 0.000 1.223 174 P CA 0.396 63.424 63.100 -0.120 0.000 0.796 174 P CB 0.263 31.883 31.700 -0.133 0.000 1.068 175 N N 0.304 118.882 118.700 -0.203 0.000 2.383 175 N HA -0.017 4.723 4.740 -0.000 0.000 0.192 175 N C 1.454 176.895 175.510 -0.114 0.000 1.141 175 N CA 0.062 52.959 53.050 -0.254 0.000 0.851 175 N CB -0.678 37.570 38.487 -0.398 0.000 0.976 175 N HN 0.450 nan 8.380 nan 0.000 0.465 176 W N 0.680 121.967 121.300 -0.021 0.000 2.364 176 W HA -0.112 4.548 4.660 -0.000 0.000 0.281 176 W C 0.846 177.419 176.519 0.089 0.000 1.219 176 W CA 0.175 57.562 57.345 0.071 0.000 1.220 176 W CB -0.775 28.686 29.460 0.002 0.000 1.127 176 W HN 0.053 nan 8.180 nan 0.000 0.556 177 R N 0.151 120.352 120.500 -0.499 0.000 2.235 177 R HA 0.008 4.347 4.340 -0.000 0.000 0.213 177 R C 0.305 176.510 176.300 -0.159 0.000 1.059 177 R CA 0.331 56.123 56.100 -0.512 0.000 0.997 177 R CB -0.355 29.431 30.300 -0.856 0.000 0.884 177 R HN 0.002 nan 8.270 nan 0.000 0.462 178 L N 1.843 123.036 121.223 -0.050 0.000 2.309 178 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 178 L C -2.234 174.677 176.870 0.069 0.000 1.036 178 L CA -2.809 52.053 54.840 0.037 0.000 0.806 178 L CB 1.368 43.502 42.059 0.125 0.000 1.220 178 L HN -0.165 nan 8.230 nan 0.000 0.429 179 P HA 0.042 nan 4.420 nan 0.000 0.271 179 P C -0.935 176.219 177.300 -0.244 0.000 1.218 179 P CA -0.147 62.916 63.100 -0.063 0.000 0.780 179 P CB 0.186 31.869 31.700 -0.030 0.000 0.901 180 Y N 2.016 122.119 120.300 -0.328 0.000 2.805 180 Y HA 0.009 4.559 4.550 -0.001 0.000 0.337 180 Y C -1.112 174.525 175.900 -0.439 0.000 1.252 180 Y CA -0.627 57.116 58.100 -0.596 0.000 1.515 180 Y CB -1.203 37.026 38.460 -0.384 0.000 1.305 180 Y HN 0.375 nan 8.280 nan 0.000 0.600 181 P HA -0.042 nan 4.420 nan 0.000 0.271 181 P C 0.213 177.467 177.300 -0.076 0.000 1.244 181 P CA -0.080 62.934 63.100 -0.144 0.000 0.793 181 P CB 0.766 32.411 31.700 -0.091 0.000 0.984 182 D N 0.409 120.777 120.400 -0.053 0.000 2.116 182 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 182 D C 1.667 177.930 176.300 -0.062 0.000 0.998 182 D CA 1.651 55.620 54.000 -0.053 0.000 0.836 182 D CB -0.264 40.512 40.800 -0.039 0.000 0.951 182 D HN 0.360 nan 8.370 nan 0.000 0.449 183 K N 1.196 121.567 120.400 -0.048 0.000 2.009 183 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 183 K C 1.897 178.446 176.600 -0.086 0.000 1.049 183 K CA 1.466 57.719 56.287 -0.056 0.000 0.929 183 K CB -0.248 32.237 32.500 -0.025 0.000 0.714 183 K HN -0.080 nan 8.250 nan 0.000 0.440 184 E N -0.120 120.047 120.200 -0.054 0.000 2.110 184 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 184 E C 1.859 178.337 176.600 -0.203 0.000 0.988 184 E CA 1.413 57.771 56.400 -0.071 0.000 0.804 184 E CB -0.334 29.418 29.700 0.087 0.000 0.745 184 E HN 0.460 nan 8.360 nan 0.000 0.458 185 A N 0.852 123.569 122.820 -0.171 0.000 1.898 185 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 185 A C 2.355 179.809 177.584 -0.216 0.000 1.181 185 A CA 1.729 53.632 52.037 -0.223 0.000 0.620 185 A CB -0.790 18.130 19.000 -0.134 0.000 0.819 185 A HN 0.291 nan 8.150 nan 0.000 0.442 186 A N -0.711 122.010 122.820 -0.165 0.000 1.933 186 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 186 A C 2.119 179.595 177.584 -0.179 0.000 1.175 186 A CA 1.626 53.573 52.037 -0.150 0.000 0.628 186 A CB -0.510 18.421 19.000 -0.116 0.000 0.814 186 A HN 0.664 nan 8.150 nan 0.000 0.444 187 Q N -0.408 119.251 119.800 -0.236 0.000 2.046 187 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 187 Q C 2.091 178.014 176.000 -0.128 0.000 0.975 187 Q CA 1.474 57.091 55.803 -0.311 0.000 0.836 187 Q CB -0.348 28.082 28.738 -0.513 0.000 0.896 187 Q HN 0.671 nan 8.270 nan 0.000 0.428 188 L N 0.569 121.643 121.223 -0.250 0.000 2.042 188 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 188 L C 2.672 179.301 176.870 -0.401 0.000 1.076 188 L CA 1.319 55.933 54.840 -0.375 0.000 0.749 188 L CB -0.474 41.219 42.059 -0.609 0.000 0.893 188 L HN 0.349 nan 8.230 nan 0.000 0.432 189 Q N 0.116 119.731 119.800 -0.308 0.000 2.045 189 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 189 Q C 2.212 178.099 176.000 -0.188 0.000 0.991 189 Q CA 2.198 57.850 55.803 -0.252 0.000 0.851 189 Q CB -0.066 28.562 28.738 -0.184 0.000 0.911 189 Q HN 0.466 nan 8.270 nan 0.000 0.418 190 E N -0.056 120.079 120.200 -0.107 0.000 2.085 190 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 190 E C 2.095 178.671 176.600 -0.040 0.000 0.994 190 E CA 1.012 57.392 56.400 -0.034 0.000 0.801 190 E CB -0.120 29.619 29.700 0.065 0.000 0.743 190 E HN 0.404 nan 8.360 nan 0.000 0.453 191 L N 0.318 121.526 121.223 -0.024 0.000 2.079 191 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 191 L C 2.513 179.324 176.870 -0.099 0.000 1.081 191 L CA 0.876 55.703 54.840 -0.022 0.000 0.752 191 L CB -0.391 41.739 42.059 0.118 0.000 0.896 191 L HN 0.143 nan 8.230 nan 0.000 0.433 192 V N -0.203 119.523 119.914 -0.315 0.000 2.379 192 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 192 V C 2.723 178.737 176.094 -0.134 0.000 1.044 192 V CA 1.608 63.730 62.300 -0.296 0.000 1.036 192 V CB -0.724 30.820 31.823 -0.465 0.000 0.664 192 V HN 0.457 nan 8.190 nan 0.000 0.453 193 A N 0.077 122.820 122.820 -0.128 0.000 1.858 193 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 193 A C 2.393 179.926 177.584 -0.085 0.000 1.190 193 A CA 2.216 54.198 52.037 -0.091 0.000 0.617 193 A CB -0.789 18.164 19.000 -0.078 0.000 0.827 193 A HN 0.321 nan 8.150 nan 0.000 0.443 194 V N -0.025 119.844 119.914 -0.076 0.000 2.343 194 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 194 V C 3.059 179.111 176.094 -0.071 0.000 1.051 194 V CA 1.956 64.208 62.300 -0.080 0.000 1.036 194 V CB -1.375 30.401 31.823 -0.078 0.000 0.654 194 V HN 0.637 nan 8.190 nan 0.000 0.451 195 A N 0.600 123.415 122.820 -0.008 0.000 1.883 195 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 195 A C 2.077 179.653 177.584 -0.014 0.000 1.186 195 A CA 2.276 54.348 52.037 0.059 0.000 0.624 195 A CB -0.758 18.376 19.000 0.224 0.000 0.822 195 A HN 0.590 nan 8.150 nan 0.000 0.444 196 N N -0.111 118.561 118.700 -0.047 0.000 2.166 196 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 196 N C 1.619 176.953 175.510 -0.293 0.000 1.019 196 N CA 1.569 54.577 53.050 -0.070 0.000 0.856 196 N CB -0.447 38.023 38.487 -0.028 0.000 0.993 196 N HN 0.687 nan 8.380 nan 0.000 0.426 197 E N 0.146 120.094 120.200 -0.421 0.000 2.204 197 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 197 E C 0.580 176.754 176.600 -0.710 0.000 0.989 197 E CA 0.522 56.435 56.400 -0.811 0.000 0.824 197 E CB 0.065 29.546 29.700 -0.365 0.000 0.756 197 E HN 0.359 nan 8.360 nan 0.000 0.477 198 N N 0.619 119.087 118.700 -0.386 0.000 2.230 198 N HA -0.026 4.713 4.740 -0.000 0.000 0.202 198 N C -0.556 174.762 175.510 -0.319 0.000 1.119 198 N CA 0.261 53.164 53.050 -0.246 0.000 0.851 198 N CB 0.843 39.328 38.487 -0.004 0.000 0.990 198 N HN 0.023 nan 8.380 nan 0.000 0.497 199 E N -0.263 119.715 120.200 -0.371 0.000 2.637 199 E HA -0.141 4.209 4.350 -0.000 0.000 0.265 199 E C -0.699 175.936 176.600 0.057 0.000 1.073 199 E CA 0.362 56.643 56.400 -0.198 0.000 0.778 199 E CB -1.862 27.595 29.700 -0.406 0.000 1.362 199 E HN 0.073 nan 8.360 nan 0.000 0.413 200 V N 1.328 121.306 119.914 0.106 0.000 2.427 200 V HA 0.174 4.293 4.120 -0.000 0.000 0.286 200 V C 0.543 176.764 176.094 0.212 0.000 1.034 200 V CA -0.652 61.784 62.300 0.226 0.000 0.893 200 V CB 1.735 33.742 31.823 0.306 0.000 0.982 200 V HN -0.036 nan 8.190 nan 0.000 0.452 201 D N 3.851 124.386 120.400 0.224 0.000 2.346 201 D HA 0.109 4.748 4.640 -0.000 0.000 0.260 201 D C -0.282 176.158 176.300 0.233 0.000 1.252 201 D CA 0.257 54.375 54.000 0.196 0.000 0.895 201 D CB 0.547 41.446 40.800 0.165 0.000 1.097 201 D HN 0.433 nan 8.370 nan 0.000 0.489 202 F N 3.294 123.303 119.950 0.098 0.000 2.471 202 F HA 0.145 4.672 4.527 -0.000 0.000 0.365 202 F C -0.178 175.603 175.800 -0.032 0.000 1.095 202 F CA -0.443 57.631 58.000 0.123 0.000 1.174 202 F CB 0.517 39.576 39.000 0.099 0.000 1.105 202 F HN -0.002 nan 8.300 nan 0.000 0.535 203 V N 7.452 127.245 119.914 -0.201 0.000 2.311 203 V HA 0.033 4.153 4.120 -0.000 0.000 0.275 203 V C -0.688 175.242 176.094 -0.274 0.000 1.022 203 V CA -0.781 61.386 62.300 -0.222 0.000 0.830 203 V CB 0.560 32.239 31.823 -0.240 0.000 1.012 203 V HN 0.773 nan 8.190 nan 0.000 0.452 204 W N 5.522 126.650 121.300 -0.286 0.000 2.335 204 W HA 0.635 5.295 4.660 -0.001 0.000 0.306 204 W C 0.308 176.731 176.519 -0.161 0.000 1.216 204 W CA -0.203 57.067 57.345 -0.124 0.000 1.237 204 W CB 0.843 30.314 29.460 0.018 0.000 1.243 204 W HN 0.658 nan 8.180 nan 0.000 0.493 205 A N 7.016 129.325 122.820 -0.853 0.000 2.294 205 A HA 0.772 5.092 4.320 -0.000 0.000 0.330 205 A C -1.404 175.543 177.584 -1.061 0.000 1.133 205 A CA -0.788 50.691 52.037 -0.930 0.000 0.836 205 A CB 1.081 19.221 19.000 -1.434 0.000 1.190 205 A HN 0.760 nan 8.150 nan 0.000 0.492 206 I N -0.046 120.119 120.570 -0.675 0.000 2.828 206 I HA 0.393 4.563 4.170 -0.000 0.000 0.302 206 I C -0.841 174.876 176.117 -0.668 0.000 1.101 206 I CA -0.522 60.421 61.300 -0.596 0.000 1.031 206 I CB 1.913 39.857 38.000 -0.092 0.000 1.231 206 I HN 0.809 nan 8.210 nan 0.000 0.427 207 H N 7.671 126.182 119.070 -0.932 0.000 2.348 207 H HA 0.407 4.963 4.556 -0.000 0.000 0.232 207 H C -2.419 172.485 175.328 -0.707 0.000 1.419 207 H CA -1.674 53.931 56.048 -0.739 0.000 1.416 207 H CB 1.311 30.643 29.762 -0.718 0.000 1.510 207 H HN 0.407 nan 8.280 nan 0.000 0.507 208 P HA 0.133 nan 4.420 nan 0.000 0.264 208 P C 1.431 178.279 177.300 -0.754 0.000 1.259 208 P CA 0.408 62.617 63.100 -1.484 0.000 0.841 208 P CB 0.472 30.944 31.700 -2.047 0.000 1.232 209 G N 0.866 109.318 108.800 -0.581 0.000 2.471 209 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 209 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 209 G C 1.637 176.482 174.900 -0.091 0.000 1.125 209 G CA 0.431 45.432 45.100 -0.165 0.000 0.775 209 G HN 0.237 nan 8.290 nan 0.000 0.548 210 Q N 1.342 121.084 119.800 -0.096 0.000 2.170 210 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 210 Q C 1.394 177.404 176.000 0.016 0.000 0.976 210 Q CA 1.866 57.673 55.803 0.006 0.000 0.858 210 Q CB 0.009 28.784 28.738 0.061 0.000 0.907 210 Q HN 0.598 nan 8.270 nan 0.000 0.433 211 D N -1.939 118.486 120.400 0.041 0.000 2.540 211 D HA 0.059 4.699 4.640 -0.000 0.000 0.229 211 D C 0.133 176.451 176.300 0.031 0.000 1.250 211 D CA -0.425 53.604 54.000 0.048 0.000 0.817 211 D CB -0.708 40.143 40.800 0.086 0.000 1.060 211 D HN 0.330 nan 8.370 nan 0.000 0.508 212 I N 1.302 121.832 120.570 -0.067 0.000 2.710 212 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 212 I C -0.080 175.811 176.117 -0.377 0.000 1.181 212 I CA 0.088 61.277 61.300 -0.184 0.000 1.430 212 I CB 0.390 38.086 38.000 -0.508 0.000 1.367 212 I HN -0.214 nan 8.210 nan 0.000 0.577 213 K N 6.488 126.734 120.400 -0.257 0.000 2.138 213 K HA 0.174 4.494 4.320 -0.000 0.000 0.263 213 K C -1.267 175.173 176.600 -0.266 0.000 0.965 213 K CA -0.340 55.796 56.287 -0.252 0.000 0.868 213 K CB 1.019 33.470 32.500 -0.081 0.000 1.083 213 K HN 0.624 nan 8.250 nan 0.000 0.443 214 W N 3.766 125.078 121.300 0.020 0.000 1.496 214 W HA 0.047 4.707 4.660 -0.000 0.000 0.422 214 W C 0.427 176.935 176.519 -0.019 0.000 0.638 214 W CA -0.544 56.798 57.345 -0.006 0.000 2.105 214 W CB -0.129 29.320 29.460 -0.018 0.000 1.639 214 W HN 0.582 nan 8.180 nan 0.000 0.304 215 N N -0.757 118.024 118.700 0.135 0.000 2.761 215 N HA 0.269 5.009 4.740 -0.000 0.000 0.283 215 N C 0.716 176.243 175.510 0.029 0.000 1.377 215 N CA -1.064 52.026 53.050 0.067 0.000 0.791 215 N CB 0.881 39.390 38.487 0.036 0.000 1.540 215 N HN 0.008 nan 8.380 nan 0.000 0.539 216 K N -0.211 120.189 120.400 -0.001 0.000 2.097 216 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 216 K C 1.346 177.936 176.600 -0.016 0.000 1.049 216 K CA 1.347 57.617 56.287 -0.028 0.000 0.933 216 K CB -0.067 32.419 32.500 -0.023 0.000 0.717 216 K HN 0.689 nan 8.250 nan 0.000 0.442 217 E N 0.423 120.619 120.200 -0.007 0.000 2.058 217 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 217 E C 1.336 177.936 176.600 -0.001 0.000 0.997 217 E CA 1.876 58.269 56.400 -0.011 0.000 0.801 217 E CB -0.004 29.684 29.700 -0.021 0.000 0.746 217 E HN 0.312 nan 8.360 nan 0.000 0.450 218 D N -0.354 120.060 120.400 0.023 0.000 2.149 218 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 218 D C 1.954 178.334 176.300 0.132 0.000 0.972 218 D CA 0.550 54.613 54.000 0.104 0.000 0.835 218 D CB -0.205 40.679 40.800 0.141 0.000 0.966 218 D HN 0.128 nan 8.370 nan 0.000 0.476 219 R N 0.814 121.341 120.500 0.045 0.000 2.080 219 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 219 R C 1.219 177.519 176.300 0.000 0.000 1.137 219 R CA 1.695 57.788 56.100 -0.012 0.000 0.943 219 R CB -0.073 30.146 30.300 -0.136 0.000 0.846 219 R HN 0.046 nan 8.270 nan 0.000 0.431 220 D N 0.716 121.117 120.400 0.003 0.000 2.123 220 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 220 D C 2.069 178.383 176.300 0.024 0.000 0.992 220 D CA 1.095 55.110 54.000 0.025 0.000 0.833 220 D CB -0.241 40.569 40.800 0.018 0.000 0.954 220 D HN 0.291 nan 8.370 nan 0.000 0.455 221 L N 0.272 121.514 121.223 0.032 0.000 2.046 221 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 221 L C 2.573 179.508 176.870 0.109 0.000 1.077 221 L CA 0.545 55.403 54.840 0.029 0.000 0.747 221 L CB -0.321 41.702 42.059 -0.059 0.000 0.896 221 L HN 0.056 nan 8.230 nan 0.000 0.432 222 L N -0.711 120.627 121.223 0.190 0.000 1.989 222 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 222 L C 2.510 179.239 176.870 -0.235 0.000 1.071 222 L CA 1.302 56.164 54.840 0.038 0.000 0.749 222 L CB -0.192 41.781 42.059 -0.143 0.000 0.890 222 L HN 0.179 nan 8.230 nan 0.000 0.431 223 L N -0.253 120.857 121.223 -0.189 0.000 2.042 223 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 223 L C 2.854 179.638 176.870 -0.144 0.000 1.076 223 L CA 2.049 56.752 54.840 -0.228 0.000 0.749 223 L CB -1.803 40.228 42.059 -0.047 0.000 0.893 223 L HN 0.421 nan 8.230 nan 0.000 0.432 224 A N -0.195 122.602 122.820 -0.037 0.000 1.933 224 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 224 A C 2.354 179.963 177.584 0.041 0.000 1.175 224 A CA 1.988 54.029 52.037 0.007 0.000 0.628 224 A CB -0.394 18.615 19.000 0.016 0.000 0.814 224 A HN 0.294 nan 8.150 nan 0.000 0.444 225 K N -0.794 119.650 120.400 0.075 0.000 2.057 225 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 225 K C 1.508 178.258 176.600 0.249 0.000 1.049 225 K CA 1.498 57.879 56.287 0.156 0.000 0.931 225 K CB -0.600 32.066 32.500 0.276 0.000 0.714 225 K HN 0.310 nan 8.250 nan 0.000 0.440 226 F N 1.420 121.340 119.950 -0.050 0.000 2.134 226 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 226 F C 2.317 178.063 175.800 -0.090 0.000 1.097 226 F CA 1.503 59.405 58.000 -0.163 0.000 1.264 226 F CB -1.123 37.404 39.000 -0.788 0.000 1.001 226 F HN 0.256 nan 8.300 nan 0.000 0.479 227 E N 0.734 120.967 120.200 0.056 0.000 2.058 227 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 227 E C 2.115 178.860 176.600 0.242 0.000 0.997 227 E CA 1.567 58.094 56.400 0.213 0.000 0.801 227 E CB -0.163 29.616 29.700 0.131 0.000 0.746 227 E HN 0.031 nan 8.360 nan 0.000 0.450 228 K N -0.281 120.205 120.400 0.143 0.000 2.032 228 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 228 K C 2.021 178.661 176.600 0.066 0.000 1.048 228 K CA 1.599 57.938 56.287 0.086 0.000 0.927 228 K CB -0.324 32.195 32.500 0.032 0.000 0.712 228 K HN 0.321 nan 8.250 nan 0.000 0.441 229 M N -0.474 119.163 119.600 0.062 0.000 2.117 229 M HA -0.158 4.321 4.480 -0.000 0.000 0.262 229 M C 2.187 178.582 176.300 0.157 0.000 1.065 229 M CA 1.322 56.606 55.300 -0.027 0.000 1.114 229 M CB -1.345 31.175 32.600 -0.134 0.000 1.361 229 M HN 0.112 nan 8.290 nan 0.000 0.408 230 Y N 1.661 122.151 120.300 0.316 0.000 2.151 230 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 230 Y C 2.446 178.418 175.900 0.120 0.000 1.166 230 Y CA 2.076 60.370 58.100 0.323 0.000 1.163 230 Y CB -0.233 38.484 38.460 0.428 0.000 0.974 230 Y HN 0.341 nan 8.280 nan 0.000 0.511 231 Q N -0.171 119.778 119.800 0.248 0.000 2.170 231 Q HA -0.155 4.184 4.340 -0.000 0.000 0.203 231 Q C 2.016 177.995 176.000 -0.036 0.000 0.976 231 Q CA 1.564 57.431 55.803 0.107 0.000 0.858 231 Q CB -0.176 28.624 28.738 0.104 0.000 0.907 231 Q HN 0.532 nan 8.270 nan 0.000 0.433 232 L N -1.120 120.051 121.223 -0.088 0.000 2.551 232 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 232 L C 1.214 177.944 176.870 -0.233 0.000 1.153 232 L CA 0.666 55.398 54.840 -0.180 0.000 0.851 232 L CB -0.115 41.790 42.059 -0.256 0.000 0.959 232 L HN 0.491 nan 8.230 nan 0.000 0.451 233 G N -0.769 107.885 108.800 -0.243 0.000 2.184 233 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 233 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 233 G C 0.228 174.946 174.900 -0.302 0.000 0.995 233 G CA -0.174 44.757 45.100 -0.281 0.000 0.651 233 G HN 0.036 nan 8.290 nan 0.000 0.511 234 V N 1.593 121.338 119.914 -0.282 0.000 2.655 234 V HA 0.439 4.559 4.120 -0.000 0.000 0.300 234 V C 1.332 177.302 176.094 -0.205 0.000 1.044 234 V CA 0.322 62.462 62.300 -0.266 0.000 1.095 234 V CB 1.392 33.035 31.823 -0.299 0.000 0.952 234 V HN 0.335 nan 8.190 nan 0.000 0.485 235 R N 1.667 122.049 120.500 -0.197 0.000 2.541 235 R HA 0.315 4.655 4.340 -0.000 0.000 0.332 235 R C -0.232 176.093 176.300 0.041 0.000 0.951 235 R CA -0.023 56.087 56.100 0.017 0.000 1.136 235 R CB 1.094 31.394 30.300 0.001 0.000 1.449 235 R HN 0.640 nan 8.270 nan 0.000 0.531 236 S N 0.209 115.734 115.700 -0.292 0.000 2.549 236 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 236 S C -1.164 173.088 174.600 -0.578 0.000 1.109 236 S CA -0.413 57.684 58.200 -0.171 0.000 0.905 236 S CB 1.897 65.055 63.200 -0.070 0.000 1.081 236 S HN 0.037 nan 8.310 nan 0.000 0.477 237 F N 0.604 120.529 119.950 -0.042 0.000 2.601 237 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 237 F C 0.006 175.721 175.800 -0.141 0.000 1.089 237 F CA -0.676 57.213 58.000 -0.186 0.000 0.940 237 F CB 1.920 40.671 39.000 -0.415 0.000 1.273 237 F HN 0.729 nan 8.300 nan 0.000 0.450 238 A N 1.130 123.935 122.820 -0.025 0.000 2.539 238 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 238 A C -2.015 175.546 177.584 -0.039 0.000 1.073 238 A CA -0.795 51.211 52.037 -0.053 0.000 0.700 238 A CB 1.779 20.627 19.000 -0.254 0.000 1.296 238 A HN 0.526 nan 8.150 nan 0.000 0.405 239 V N 1.983 121.923 119.914 0.044 0.000 2.444 239 V HA 0.537 4.657 4.120 -0.000 0.000 0.294 239 V C -1.378 174.708 176.094 -0.014 0.000 1.022 239 V CA -0.416 61.829 62.300 -0.091 0.000 0.850 239 V CB 1.040 32.864 31.823 0.001 0.000 0.992 239 V HN 0.665 nan 8.190 nan 0.000 0.426 240 F N 4.383 124.123 119.950 -0.350 0.000 2.436 240 F HA 0.612 5.138 4.527 -0.000 0.000 0.340 240 F C 0.165 175.666 175.800 -0.498 0.000 1.113 240 F CA -1.711 56.170 58.000 -0.199 0.000 1.022 240 F CB 1.476 40.514 39.000 0.063 0.000 1.128 240 F HN 0.394 nan 8.300 nan 0.000 0.466 241 F N 0.964 121.020 119.950 0.178 0.000 2.855 241 F HA 0.161 4.687 4.527 -0.000 0.000 0.317 241 F C 0.276 176.134 175.800 0.096 0.000 1.169 241 F CA -0.947 57.087 58.000 0.056 0.000 1.299 241 F CB -0.087 39.000 39.000 0.144 0.000 0.962 241 F HN 0.243 nan 8.300 nan 0.000 0.506 242 D N -1.007 119.513 120.400 0.200 0.000 2.304 242 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 242 D C 0.079 176.559 176.300 0.300 0.000 1.107 242 D CA -0.259 53.817 54.000 0.127 0.000 0.885 242 D CB 0.735 41.231 40.800 -0.506 0.000 1.192 242 D HN 0.034 nan 8.370 nan 0.000 0.436 243 N N -0.360 118.588 118.700 0.413 0.000 2.780 243 N HA -0.153 4.587 4.740 -0.000 0.000 0.247 243 N C -0.690 175.001 175.510 0.301 0.000 1.076 243 N CA 0.910 54.203 53.050 0.404 0.000 0.688 243 N CB -1.640 37.065 38.487 0.363 0.000 0.957 243 N HN 0.708 nan 8.380 nan 0.000 0.551 244 I N -4.070 116.638 120.570 0.230 0.000 3.145 244 I HA 0.873 5.043 4.170 -0.000 0.000 0.313 244 I C 0.180 176.356 176.117 0.098 0.000 1.122 244 I CA -0.947 60.442 61.300 0.149 0.000 0.987 244 I CB 2.549 40.616 38.000 0.111 0.000 1.236 244 I HN 0.066 nan 8.210 nan 0.000 0.453 245 S N 1.163 116.904 115.700 0.068 0.000 2.661 245 S HA 1.000 5.470 4.470 -0.000 0.000 0.285 245 S C 0.031 174.660 174.600 0.048 0.000 1.138 245 S CA -0.222 58.001 58.200 0.039 0.000 0.855 245 S CB 1.189 64.397 63.200 0.014 0.000 1.136 245 S HN 2.260 nan 8.310 nan 0.000 0.484 246 G N 1.098 109.924 108.800 0.043 0.000 2.568 246 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.222 246 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.222 246 G C 0.231 175.188 174.900 0.095 0.000 1.321 246 G CA 0.257 45.389 45.100 0.053 0.000 0.893 246 G HN 0.687 nan 8.290 nan 0.000 0.569 247 E N 0.786 121.052 120.200 0.109 0.000 2.204 247 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 247 E C 2.653 179.487 176.600 0.390 0.000 0.989 247 E CA 1.541 58.072 56.400 0.219 0.000 0.824 247 E CB -0.841 28.974 29.700 0.192 0.000 0.756 247 E HN 0.881 nan 8.360 nan 0.000 0.477 248 G N 0.962 109.882 108.800 0.200 0.000 2.586 248 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 248 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 248 G C 1.518 176.620 174.900 0.338 0.000 1.128 248 G CA 1.406 46.665 45.100 0.264 0.000 0.774 248 G HN 0.375 nan 8.290 nan 0.000 0.543 249 T N -2.178 112.524 114.554 0.247 0.000 3.107 249 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 249 T C 0.912 175.737 174.700 0.208 0.000 1.096 249 T CA -0.474 61.742 62.100 0.193 0.000 1.012 249 T CB -0.070 68.870 68.868 0.119 0.000 0.977 249 T HN 0.104 nan 8.240 nan 0.000 0.527 250 N N 3.563 122.361 118.700 0.164 0.000 2.427 250 N HA 0.088 4.828 4.740 -0.000 0.000 0.269 250 N C -1.334 174.056 175.510 -0.200 0.000 1.235 250 N CA -1.745 51.298 53.050 -0.011 0.000 0.934 250 N CB 1.629 40.055 38.487 -0.101 0.000 1.121 250 N HN 0.156 nan 8.380 nan 0.000 0.480 251 P HA -0.152 nan 4.420 nan 0.000 0.217 251 P C 1.142 178.195 177.300 -0.412 0.000 1.151 251 P CA 1.029 63.848 63.100 -0.467 0.000 0.828 251 P CB 0.464 31.743 31.700 -0.701 0.000 0.788 252 Q N 0.062 119.657 119.800 -0.342 0.000 2.084 252 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 252 Q C 2.178 177.925 176.000 -0.421 0.000 0.978 252 Q CA 1.440 57.053 55.803 -0.316 0.000 0.844 252 Q CB -0.079 28.510 28.738 -0.248 0.000 0.898 252 Q HN 0.060 nan 8.270 nan 0.000 0.426 253 K N 0.324 120.334 120.400 -0.650 0.000 2.062 253 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 253 K C 2.069 178.100 176.600 -0.948 0.000 1.051 253 K CA 1.144 56.786 56.287 -1.074 0.000 0.941 253 K CB -0.151 31.053 32.500 -2.160 0.000 0.719 253 K HN 0.368 nan 8.250 nan 0.000 0.440 254 Q N 0.216 119.564 119.800 -0.752 0.000 2.061 254 Q HA -0.138 4.201 4.340 -0.000 0.000 0.204 254 Q C 2.169 178.042 176.000 -0.210 0.000 0.984 254 Q CA 1.767 57.290 55.803 -0.467 0.000 0.846 254 Q CB -0.266 28.057 28.738 -0.692 0.000 0.902 254 Q HN 0.318 nan 8.270 nan 0.000 0.421 255 A N 1.269 123.945 122.820 -0.240 0.000 1.883 255 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 255 A C 1.866 179.405 177.584 -0.076 0.000 1.186 255 A CA 1.807 53.767 52.037 -0.129 0.000 0.624 255 A CB -0.592 18.312 19.000 -0.159 0.000 0.822 255 A HN 0.368 nan 8.150 nan 0.000 0.444 256 E N -0.910 119.209 120.200 -0.136 0.000 2.085 256 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 256 E C 1.965 178.578 176.600 0.021 0.000 0.994 256 E CA 1.338 57.693 56.400 -0.074 0.000 0.801 256 E CB -0.263 29.350 29.700 -0.144 0.000 0.743 256 E HN 0.532 nan 8.360 nan 0.000 0.453 257 L N 0.733 121.966 121.223 0.017 0.000 2.027 257 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 257 L C 2.031 179.024 176.870 0.205 0.000 1.074 257 L CA 1.489 56.419 54.840 0.151 0.000 0.745 257 L CB -0.336 41.894 42.059 0.284 0.000 0.898 257 L HN 0.148 nan 8.230 nan 0.000 0.433 258 L N 0.005 121.339 121.223 0.185 0.000 2.083 258 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 258 L C 2.349 179.323 176.870 0.173 0.000 1.083 258 L CA 1.504 56.465 54.840 0.202 0.000 0.752 258 L CB -1.663 40.515 42.059 0.198 0.000 0.899 258 L HN 0.436 nan 8.230 nan 0.000 0.433 259 N N -0.798 117.982 118.700 0.133 0.000 2.166 259 N HA -0.236 4.503 4.740 -0.000 0.000 0.186 259 N C 1.785 177.380 175.510 0.143 0.000 1.019 259 N CA 1.008 54.127 53.050 0.114 0.000 0.856 259 N CB -0.491 38.040 38.487 0.074 0.000 0.993 259 N HN 0.340 nan 8.380 nan 0.000 0.426 260 Y N 1.544 121.876 120.300 0.054 0.000 2.128 260 Y HA -0.109 4.441 4.550 -0.000 0.000 0.284 260 Y C 2.149 178.101 175.900 0.087 0.000 1.154 260 Y CA 1.410 59.545 58.100 0.057 0.000 1.149 260 Y CB -0.340 38.146 38.460 0.045 0.000 0.976 260 Y HN -0.035 nan 8.280 nan 0.000 0.505 261 I N 0.050 120.752 120.570 0.221 0.000 2.208 261 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 261 I C 2.236 178.461 176.117 0.180 0.000 1.097 261 I CA 1.824 63.240 61.300 0.193 0.000 1.363 261 I CB -0.520 37.640 38.000 0.268 0.000 1.051 261 I HN 0.255 nan 8.210 nan 0.000 0.413 262 D N 0.964 121.454 120.400 0.150 0.000 2.092 262 D HA -0.218 4.421 4.640 -0.000 0.000 0.193 262 D C 2.095 178.421 176.300 0.043 0.000 0.994 262 D CA 1.731 55.798 54.000 0.113 0.000 0.828 262 D CB 0.023 40.883 40.800 0.101 0.000 0.963 262 D HN 0.337 nan 8.370 nan 0.000 0.450 263 E N -0.816 119.381 120.200 -0.004 0.000 2.072 263 E HA -0.066 4.283 4.350 -0.000 0.000 0.190 263 E C 1.782 178.315 176.600 -0.112 0.000 0.982 263 E CA 0.733 57.103 56.400 -0.050 0.000 0.803 263 E CB 0.184 29.858 29.700 -0.044 0.000 0.755 263 E HN 0.171 nan 8.360 nan 0.000 0.453 264 K N -0.772 119.496 120.400 -0.220 0.000 2.393 264 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 264 K C 0.821 177.390 176.600 -0.052 0.000 1.026 264 K CA 0.312 56.449 56.287 -0.250 0.000 1.064 264 K CB 0.585 32.708 32.500 -0.629 0.000 0.833 264 K HN 0.106 nan 8.250 nan 0.000 0.521 265 F N 0.127 119.975 119.950 -0.171 0.000 1.901 265 F HA 0.257 4.784 4.527 -0.000 0.000 0.239 265 F C 1.886 177.628 175.800 -0.098 0.000 1.133 265 F CA 0.561 58.478 58.000 -0.138 0.000 1.271 265 F CB -0.374 38.562 39.000 -0.106 0.000 1.652 265 F HN -0.157 nan 8.300 nan 0.000 0.543 266 A N 0.205 123.025 122.820 0.000 0.000 1.933 266 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 266 A C 1.691 179.228 177.584 -0.077 0.000 1.175 266 A CA 1.686 53.683 52.037 -0.067 0.000 0.628 266 A CB -0.610 18.456 19.000 0.110 0.000 0.814 266 A HN 0.554 nan 8.150 nan 0.000 0.444 267 Q N -0.786 118.987 119.800 -0.046 0.000 2.360 267 Q HA 0.165 4.505 4.340 -0.000 0.000 0.202 267 Q C 1.561 177.520 176.000 -0.068 0.000 0.915 267 Q CA 0.475 56.256 55.803 -0.037 0.000 0.943 267 Q CB 0.326 29.056 28.738 -0.012 0.000 1.064 267 Q HN 0.494 nan 8.270 nan 0.000 0.511 268 V N -0.189 119.653 119.914 -0.121 0.000 3.212 268 V HA 0.035 4.154 4.120 -0.000 0.000 0.244 268 V C 0.782 176.772 176.094 -0.174 0.000 1.151 268 V CA 0.472 62.695 62.300 -0.129 0.000 1.119 268 V CB 0.330 32.081 31.823 -0.119 0.000 0.838 268 V HN 0.071 nan 8.190 nan 0.000 0.470 269 K N 1.543 121.774 120.400 -0.281 0.000 2.276 269 K HA 0.168 4.487 4.320 -0.000 0.000 0.259 269 K C -1.289 175.249 176.600 -0.102 0.000 1.001 269 K CA -1.566 54.553 56.287 -0.281 0.000 0.927 269 K CB 0.184 32.406 32.500 -0.464 0.000 0.969 269 K HN 0.068 nan 8.250 nan 0.000 0.490 270 P HA -0.095 nan 4.420 nan 0.000 0.221 270 P C -0.197 177.128 177.300 0.041 0.000 1.150 270 P CA 1.240 64.350 63.100 0.016 0.000 0.800 270 P CB 0.308 32.033 31.700 0.042 0.000 0.787 271 D N -1.674 118.775 120.400 0.081 0.000 3.216 271 D HA 0.150 4.790 4.640 -0.000 0.000 0.348 271 D C -0.178 176.194 176.300 0.121 0.000 1.407 271 D CA -0.460 53.593 54.000 0.088 0.000 0.744 271 D CB -1.105 39.740 40.800 0.075 0.000 1.264 271 D HN 0.107 nan 8.370 nan 0.000 0.543 272 I N 0.755 121.395 120.570 0.117 0.000 2.575 272 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 272 I C 0.922 177.122 176.117 0.139 0.000 1.085 272 I CA -0.097 61.299 61.300 0.161 0.000 1.403 272 I CB 0.883 38.958 38.000 0.125 0.000 1.409 272 I HN 0.012 nan 8.210 nan 0.000 0.557 273 N N 3.292 122.086 118.700 0.157 0.000 2.531 273 N HA 0.101 4.841 4.740 -0.000 0.000 0.223 273 N C -0.530 175.060 175.510 0.133 0.000 1.023 273 N CA -0.237 52.899 53.050 0.143 0.000 1.124 273 N CB 0.108 38.679 38.487 0.141 0.000 1.427 273 N HN 0.548 nan 8.380 nan 0.000 0.558 274 Q N 0.759 120.609 119.800 0.083 0.000 2.241 274 Q HA 0.479 4.818 4.340 -0.000 0.000 0.254 274 Q C -1.477 174.564 176.000 0.068 0.000 0.917 274 Q CA -0.540 55.258 55.803 -0.007 0.000 0.919 274 Q CB 2.447 31.072 28.738 -0.187 0.000 1.237 274 Q HN 0.174 nan 8.270 nan 0.000 0.434 275 L N 2.972 124.237 121.223 0.070 0.000 2.376 275 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 275 L C -1.597 175.303 176.870 0.049 0.000 0.987 275 L CA -0.604 54.309 54.840 0.121 0.000 0.828 275 L CB 1.908 44.078 42.059 0.186 0.000 1.249 275 L HN 0.414 nan 8.230 nan 0.000 0.409 276 V N 5.814 125.745 119.914 0.027 0.000 2.709 276 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 276 V C -0.239 175.920 176.094 0.109 0.000 1.062 276 V CA -0.521 61.750 62.300 -0.048 0.000 0.901 276 V CB 1.920 33.584 31.823 -0.265 0.000 1.003 276 V HN 0.918 nan 8.190 nan 0.000 0.425 277 M N 3.861 123.556 119.600 0.158 0.000 2.530 277 M HA 0.789 5.269 4.480 -0.000 0.000 0.307 277 M C -0.943 175.544 176.300 0.312 0.000 1.161 277 M CA -0.180 55.299 55.300 0.298 0.000 0.903 277 M CB 1.728 34.523 32.600 0.326 0.000 1.711 277 M HN 0.523 nan 8.290 nan 0.000 0.451 278 C N 4.852 124.386 119.300 0.390 0.000 2.298 278 C HA 0.838 5.298 4.460 -0.000 0.000 0.323 278 C C -2.300 172.895 174.990 0.341 0.000 1.284 278 C CA -1.468 57.681 59.018 0.217 0.000 1.577 278 C CB 1.048 28.681 27.740 -0.179 0.000 2.249 278 C HN 0.792 nan 8.230 nan 0.000 0.497 279 P HA 0.225 nan 4.420 nan 0.000 0.276 279 P C 0.560 178.128 177.300 0.446 0.000 1.252 279 P CA 0.159 63.556 63.100 0.495 0.000 0.802 279 P CB 0.721 32.761 31.700 0.567 0.000 1.035 280 T N -0.659 114.120 114.554 0.374 0.000 2.737 280 T HA -0.087 4.262 4.350 -0.000 0.000 0.265 280 T C 0.529 175.257 174.700 0.046 0.000 1.038 280 T CA 1.309 63.521 62.100 0.186 0.000 1.144 280 T CB -0.422 68.443 68.868 -0.006 0.000 0.866 280 T HN 0.507 nan 8.240 nan 0.000 0.434 281 E N 1.838 121.889 120.200 -0.249 0.000 1.814 281 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 281 E C -0.245 176.490 176.600 0.224 0.000 1.179 281 E CA -0.226 56.136 56.400 -0.064 0.000 0.972 281 E CB 0.044 29.698 29.700 -0.077 0.000 1.077 281 E HN 0.735 nan 8.360 nan 0.000 0.417 282 Y N 1.479 121.784 120.300 0.009 0.000 2.507 282 Y HA 0.256 4.806 4.550 -0.000 0.000 0.254 282 Y C -0.259 175.115 175.900 -0.876 0.000 1.171 282 Y CA -1.048 56.961 58.100 -0.151 0.000 1.238 282 Y CB -0.053 38.252 38.460 -0.260 0.000 1.148 282 Y HN 0.256 nan 8.280 nan 0.000 0.525 283 N N -1.801 116.196 118.700 -1.171 0.000 2.710 283 N HA 0.167 4.907 4.740 -0.000 0.000 0.257 283 N C -0.074 174.993 175.510 -0.737 0.000 1.327 283 N CA -1.064 51.075 53.050 -1.517 0.000 0.861 283 N CB 1.445 39.307 38.487 -1.042 0.000 1.532 283 N HN -0.045 nan 8.380 nan 0.000 0.499 284 K N 0.104 120.257 120.400 -0.412 0.000 2.074 284 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 284 K C 1.490 177.990 176.600 -0.166 0.000 1.048 284 K CA 2.299 58.484 56.287 -0.170 0.000 0.926 284 K CB -0.292 31.993 32.500 -0.358 0.000 0.713 284 K HN 0.694 nan 8.250 nan 0.000 0.444 285 S N -0.847 114.760 115.700 -0.156 0.000 2.419 285 S HA -0.147 4.322 4.470 -0.000 0.000 0.233 285 S C 1.324 176.001 174.600 0.128 0.000 1.016 285 S CA 0.760 58.952 58.200 -0.015 0.000 0.974 285 S CB -0.362 62.850 63.200 0.021 0.000 0.786 285 S HN 0.441 nan 8.310 nan 0.000 0.492 286 W N 2.471 123.585 121.300 -0.309 0.000 3.278 286 W HA 0.526 5.185 4.660 -0.000 0.000 0.308 286 W C 0.283 176.674 176.519 -0.214 0.000 1.253 286 W CA -1.152 55.999 57.345 -0.323 0.000 1.759 286 W CB -0.579 28.539 29.460 -0.569 0.000 1.093 286 W HN 0.139 nan 8.180 nan 0.000 0.648 287 S N 1.023 116.774 115.700 0.085 0.000 2.578 287 S HA 0.217 4.686 4.470 -0.000 0.000 0.283 287 S C -0.240 174.442 174.600 0.137 0.000 1.195 287 S CA -0.594 57.709 58.200 0.171 0.000 1.050 287 S CB 1.355 64.814 63.200 0.432 0.000 1.012 287 S HN -0.013 nan 8.310 nan 0.000 0.511 288 N N 2.069 120.857 118.700 0.147 0.000 2.527 288 N HA 0.358 5.098 4.740 -0.000 0.000 0.236 288 N C -2.156 173.476 175.510 0.203 0.000 0.999 288 N CA -2.273 50.853 53.050 0.127 0.000 0.935 288 N CB 1.137 39.665 38.487 0.068 0.000 1.132 288 N HN 0.129 nan 8.380 nan 0.000 0.511 289 P HA -0.017 nan 4.420 nan 0.000 0.221 289 P C -0.193 177.204 177.300 0.163 0.000 1.145 289 P CA 1.243 64.524 63.100 0.301 0.000 0.795 289 P CB 0.289 32.175 31.700 0.310 0.000 0.775 290 N N -1.498 117.272 118.700 0.117 0.000 2.230 290 N HA 0.193 4.933 4.740 -0.000 0.000 0.202 290 N C 0.744 176.291 175.510 0.061 0.000 1.119 290 N CA -0.135 52.959 53.050 0.073 0.000 0.851 290 N CB 0.426 38.947 38.487 0.057 0.000 0.990 290 N HN 0.078 nan 8.380 nan 0.000 0.497 291 G N -0.547 108.301 108.800 0.080 0.000 2.597 291 G HA2 0.230 4.190 3.960 -0.000 0.000 0.317 291 G HA3 0.230 4.190 3.960 -0.000 0.000 0.317 291 G C -0.135 174.815 174.900 0.083 0.000 1.230 291 G CA -0.656 44.490 45.100 0.077 0.000 0.996 291 G HN 0.150 nan 8.290 nan 0.000 0.490 292 N N -1.168 117.577 118.700 0.076 0.000 2.236 292 N HA 0.053 4.792 4.740 -0.000 0.000 0.196 292 N C 1.020 176.561 175.510 0.051 0.000 1.114 292 N CA -0.287 52.787 53.050 0.039 0.000 0.859 292 N CB 0.379 38.867 38.487 0.001 0.000 0.982 292 N HN 0.568 nan 8.380 nan 0.000 0.493 293 Y N 1.450 121.753 120.300 0.006 0.000 2.097 293 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 293 Y C 1.704 177.611 175.900 0.012 0.000 1.152 293 Y CA 1.537 59.643 58.100 0.009 0.000 1.136 293 Y CB 0.007 38.490 38.460 0.038 0.000 0.975 293 Y HN 0.022 nan 8.280 nan 0.000 0.498 294 L N -0.533 120.839 121.223 0.250 0.000 2.270 294 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 294 L C 2.524 179.369 176.870 -0.043 0.000 1.104 294 L CA 1.380 56.310 54.840 0.149 0.000 0.804 294 L CB -0.638 41.539 42.059 0.196 0.000 0.937 294 L HN 0.387 nan 8.230 nan 0.000 0.450 295 T N -4.989 109.530 114.554 -0.058 0.000 2.915 295 T HA -0.135 4.214 4.350 -0.000 0.000 0.269 295 T C 1.758 176.393 174.700 -0.108 0.000 1.071 295 T CA 1.518 63.562 62.100 -0.092 0.000 1.132 295 T CB -0.459 68.359 68.868 -0.083 0.000 0.878 295 T HN 0.134 nan 8.240 nan 0.000 0.479 296 T N 2.127 116.597 114.554 -0.140 0.000 2.812 296 T HA 0.207 4.557 4.350 -0.000 0.000 0.264 296 T C 1.868 176.453 174.700 -0.191 0.000 1.042 296 T CA 0.808 62.806 62.100 -0.170 0.000 1.140 296 T CB -0.378 68.365 68.868 -0.210 0.000 0.870 296 T HN 0.291 nan 8.240 nan 0.000 0.445 297 L N 0.651 121.730 121.223 -0.240 0.000 2.017 297 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 297 L C 3.045 179.858 176.870 -0.095 0.000 1.073 297 L CA 1.478 56.211 54.840 -0.179 0.000 0.745 297 L CB -1.122 40.837 42.059 -0.167 0.000 0.894 297 L HN 0.350 nan 8.230 nan 0.000 0.432 298 G N -0.337 108.411 108.800 -0.087 0.000 2.442 298 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 298 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 298 G C 1.141 176.005 174.900 -0.060 0.000 1.141 298 G CA 1.007 46.066 45.100 -0.067 0.000 0.763 298 G HN 0.319 nan 8.290 nan 0.000 0.554 299 D N -0.001 120.355 120.400 -0.072 0.000 2.183 299 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 299 D C 2.422 178.690 176.300 -0.054 0.000 0.962 299 D CA 0.701 54.664 54.000 -0.061 0.000 0.849 299 D CB 0.060 40.820 40.800 -0.067 0.000 0.978 299 D HN 0.125 nan 8.370 nan 0.000 0.488 300 K N 0.157 120.517 120.400 -0.068 0.000 2.202 300 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 300 K C 0.953 177.529 176.600 -0.039 0.000 1.051 300 K CA -0.121 56.129 56.287 -0.061 0.000 0.977 300 K CB 0.058 32.504 32.500 -0.091 0.000 0.792 300 K HN 0.158 nan 8.250 nan 0.000 0.469 301 L N 3.408 124.610 121.223 -0.035 0.000 2.513 301 L HA -0.017 4.323 4.340 -0.000 0.000 0.272 301 L C 0.146 177.025 176.870 0.016 0.000 1.187 301 L CA -0.233 54.606 54.840 -0.001 0.000 0.895 301 L CB 0.039 42.107 42.059 0.014 0.000 1.147 301 L HN 0.097 nan 8.230 nan 0.000 0.483 302 N N 5.994 124.713 118.700 0.032 0.000 2.353 302 N HA -0.038 4.702 4.740 -0.000 0.000 0.248 302 N C -1.425 174.113 175.510 0.046 0.000 1.240 302 N CA -1.024 52.049 53.050 0.038 0.000 0.862 302 N CB 0.329 38.845 38.487 0.049 0.000 1.086 302 N HN 0.391 nan 8.380 nan 0.000 0.453 303 P HA -0.085 nan 4.420 nan 0.000 0.226 303 P C 0.655 177.997 177.300 0.070 0.000 1.153 303 P CA 0.976 64.105 63.100 0.048 0.000 0.777 303 P CB 0.182 31.904 31.700 0.036 0.000 0.794 304 S N -1.233 114.513 115.700 0.077 0.000 2.558 304 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 304 S C 0.930 175.597 174.600 0.113 0.000 0.975 304 S CA -0.269 57.991 58.200 0.100 0.000 0.912 304 S CB -0.918 62.339 63.200 0.095 0.000 0.776 304 S HN 0.032 nan 8.310 nan 0.000 0.526 305 I N 3.166 123.797 120.570 0.102 0.000 2.396 305 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 305 I C 0.131 176.313 176.117 0.109 0.000 1.056 305 I CA -0.493 60.870 61.300 0.106 0.000 1.365 305 I CB 0.717 38.782 38.000 0.108 0.000 1.407 305 I HN 0.166 nan 8.210 nan 0.000 0.509 306 Q N 6.647 126.503 119.800 0.093 0.000 2.340 306 Q HA 0.481 4.820 4.340 -0.000 0.000 0.249 306 Q C -0.519 175.541 176.000 0.100 0.000 0.957 306 Q CA -0.074 55.793 55.803 0.107 0.000 0.882 306 Q CB 1.976 30.722 28.738 0.014 0.000 1.235 306 Q HN 0.530 nan 8.270 nan 0.000 0.439 307 I N 2.470 123.138 120.570 0.164 0.000 2.436 307 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 307 I C 0.013 176.297 176.117 0.278 0.000 1.010 307 I CA -0.410 61.008 61.300 0.197 0.000 1.098 307 I CB 1.357 39.464 38.000 0.178 0.000 1.266 307 I HN 0.351 nan 8.210 nan 0.000 0.434 308 M N 5.192 124.968 119.600 0.292 0.000 2.291 308 M HA 0.384 4.864 4.480 -0.000 0.000 0.324 308 M C -0.867 175.736 176.300 0.505 0.000 1.148 308 M CA -0.063 55.465 55.300 0.379 0.000 1.104 308 M CB 1.773 34.554 32.600 0.302 0.000 1.483 308 M HN 0.574 nan 8.290 nan 0.000 0.467 309 W N 0.826 122.253 121.300 0.211 0.000 3.624 309 W HA 0.205 4.865 4.660 -0.000 0.000 0.312 309 W C -0.469 176.130 176.519 0.133 0.000 1.203 309 W CA -0.604 56.843 57.345 0.171 0.000 1.225 309 W CB 1.854 31.426 29.460 0.185 0.000 1.321 309 W HN 0.807 nan 8.180 nan 0.000 0.506 310 T N 1.107 115.432 114.554 -0.381 0.000 3.054 310 T HA 0.491 4.841 4.350 -0.000 0.000 0.255 310 T C 0.740 175.203 174.700 -0.395 0.000 1.035 310 T CA 0.906 62.812 62.100 -0.323 0.000 0.941 310 T CB 0.704 69.312 68.868 -0.433 0.000 1.026 310 T HN 1.207 nan 8.240 nan 0.000 0.533 311 G N 1.391 109.727 108.800 -0.774 0.000 2.384 311 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.200 311 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.200 311 G C -0.382 174.301 174.900 -0.362 0.000 1.205 311 G CA 0.051 44.969 45.100 -0.304 0.000 1.116 311 G HN 0.176 nan 8.290 nan 0.000 0.547 312 D N 1.266 121.585 120.400 -0.135 0.000 2.317 312 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 312 D C 1.434 177.585 176.300 -0.250 0.000 0.966 312 D CA 1.074 54.990 54.000 -0.139 0.000 0.876 312 D CB 0.212 40.976 40.800 -0.059 0.000 0.927 312 D HN 0.428 nan 8.370 nan 0.000 0.519 313 R N -1.150 119.156 120.500 -0.324 0.000 2.781 313 R HA 0.286 4.626 4.340 -0.000 0.000 0.269 313 R C 1.001 176.957 176.300 -0.574 0.000 1.025 313 R CA -0.719 55.154 56.100 -0.378 0.000 0.914 313 R CB 1.404 31.569 30.300 -0.225 0.000 1.236 313 R HN -0.290 nan 8.270 nan 0.000 0.465 314 V N 1.119 120.577 119.914 -0.760 0.000 2.278 314 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 314 V C 1.050 176.689 176.094 -0.759 0.000 1.062 314 V CA 1.656 63.413 62.300 -0.904 0.000 1.038 314 V CB -0.213 30.880 31.823 -1.215 0.000 0.646 314 V HN 0.450 nan 8.190 nan 0.000 0.447 315 I N 0.977 121.111 120.570 -0.726 0.000 2.382 315 I HA 0.537 4.706 4.170 -0.000 0.000 0.285 315 I C -0.157 175.678 176.117 -0.469 0.000 1.007 315 I CA 0.356 61.246 61.300 -0.683 0.000 1.142 315 I CB 0.784 38.329 38.000 -0.758 0.000 1.289 315 I HN 0.391 nan 8.210 nan 0.000 0.453 316 S N 4.696 120.190 115.700 -0.343 0.000 2.587 316 S HA 0.588 5.058 4.470 -0.000 0.000 0.269 316 S C -1.470 173.287 174.600 0.262 0.000 1.154 316 S CA -0.934 57.263 58.200 -0.004 0.000 0.824 316 S CB 2.696 65.880 63.200 -0.026 0.000 1.118 316 S HN 0.382 nan 8.310 nan 0.000 0.462 317 D N 1.007 121.609 120.400 0.337 0.000 2.277 317 D HA 0.481 5.121 4.640 -0.000 0.000 0.250 317 D C -0.142 176.261 176.300 0.172 0.000 1.032 317 D CA -0.419 53.776 54.000 0.325 0.000 0.947 317 D CB 0.791 41.719 40.800 0.214 0.000 1.159 317 D HN 0.527 nan 8.370 nan 0.000 0.460 318 I N 1.441 122.069 120.570 0.098 0.000 2.325 318 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 318 I C 1.021 177.210 176.117 0.120 0.000 1.019 318 I CA -0.391 60.997 61.300 0.147 0.000 1.302 318 I CB 0.228 38.349 38.000 0.202 0.000 1.401 318 I HN 0.287 nan 8.210 nan 0.000 0.485 319 T N 2.831 117.470 114.554 0.141 0.000 2.952 319 T HA 0.427 4.777 4.350 -0.000 0.000 0.286 319 T C 1.080 175.856 174.700 0.127 0.000 1.024 319 T CA -0.750 61.419 62.100 0.116 0.000 1.029 319 T CB 2.340 71.270 68.868 0.103 0.000 1.094 319 T HN 0.654 nan 8.240 nan 0.000 0.515 320 R N 0.297 120.859 120.500 0.102 0.000 2.073 320 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 320 R C 1.337 177.703 176.300 0.110 0.000 1.134 320 R CA 2.014 58.172 56.100 0.096 0.000 0.952 320 R CB -0.546 29.798 30.300 0.074 0.000 0.850 320 R HN 0.725 nan 8.270 nan 0.000 0.433 321 D N -0.655 119.812 120.400 0.110 0.000 2.144 321 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 321 D C 1.674 178.081 176.300 0.179 0.000 0.984 321 D CA 1.518 55.595 54.000 0.129 0.000 0.834 321 D CB -0.469 40.396 40.800 0.107 0.000 0.955 321 D HN 0.515 nan 8.370 nan 0.000 0.465 322 G N 0.608 109.517 108.800 0.181 0.000 2.404 322 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 322 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 322 G C 1.727 176.810 174.900 0.305 0.000 1.174 322 G CA 0.162 45.411 45.100 0.248 0.000 0.780 322 G HN 0.305 nan 8.290 nan 0.000 0.537 323 I N 0.545 121.254 120.570 0.232 0.000 2.546 323 I HA -0.097 4.072 4.170 -0.000 0.000 0.255 323 I C 2.818 178.990 176.117 0.091 0.000 1.163 323 I CA 0.736 62.135 61.300 0.165 0.000 1.457 323 I CB 0.093 38.189 38.000 0.161 0.000 1.092 323 I HN 0.095 nan 8.210 nan 0.000 0.434 324 S N -0.001 115.770 115.700 0.117 0.000 2.370 324 S HA -0.278 4.191 4.470 -0.000 0.000 0.226 324 S C 1.473 176.118 174.600 0.076 0.000 1.033 324 S CA 1.813 60.061 58.200 0.080 0.000 1.011 324 S CB -0.490 62.767 63.200 0.096 0.000 0.852 324 S HN 0.693 nan 8.310 nan 0.000 0.457 325 W N 1.479 122.765 121.300 -0.024 0.000 2.355 325 W HA -0.140 4.520 4.660 -0.000 0.000 0.309 325 W C 1.961 178.391 176.519 -0.149 0.000 1.206 325 W CA 1.126 58.450 57.345 -0.035 0.000 1.284 325 W CB -0.401 29.083 29.460 0.040 0.000 1.145 325 W HN 0.246 nan 8.180 nan 0.000 0.502 326 I N 1.540 122.114 120.570 0.007 0.000 2.202 326 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 326 I C 1.892 177.782 176.117 -0.378 0.000 1.091 326 I CA 1.872 62.885 61.300 -0.479 0.000 1.368 326 I CB -1.031 36.159 38.000 -1.350 0.000 1.058 326 I HN -0.062 nan 8.210 nan 0.000 0.410 327 N N 0.767 119.328 118.700 -0.231 0.000 2.137 327 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 327 N C 1.847 177.263 175.510 -0.156 0.000 1.017 327 N CA 1.461 54.422 53.050 -0.148 0.000 0.859 327 N CB -0.407 38.038 38.487 -0.069 0.000 1.002 327 N HN 0.541 nan 8.380 nan 0.000 0.428 328 E N 0.182 120.268 120.200 -0.191 0.000 2.268 328 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 328 E C 1.579 178.038 176.600 -0.235 0.000 0.995 328 E CA 0.587 56.871 56.400 -0.193 0.000 0.836 328 E CB 0.216 29.792 29.700 -0.208 0.000 0.763 328 E HN 0.306 nan 8.360 nan 0.000 0.491 329 R N -0.285 120.027 120.500 -0.314 0.000 2.175 329 R HA 0.089 4.428 4.340 -0.000 0.000 0.202 329 R C 2.376 178.561 176.300 -0.192 0.000 1.018 329 R CA 0.735 56.656 56.100 -0.298 0.000 1.029 329 R CB 0.065 30.101 30.300 -0.440 0.000 0.959 329 R HN 0.247 nan 8.270 nan 0.000 0.480 330 I N -1.783 118.682 120.570 -0.176 0.000 3.603 330 I HA 0.142 4.312 4.170 -0.000 0.000 0.297 330 I C -0.256 175.820 176.117 -0.069 0.000 1.269 330 I CA 0.059 61.297 61.300 -0.102 0.000 1.361 330 I CB 0.350 38.305 38.000 -0.076 0.000 1.063 330 I HN -0.120 nan 8.210 nan 0.000 0.448 331 K N 2.299 122.650 120.400 -0.082 0.000 3.160 331 K HA -0.183 4.137 4.320 -0.000 0.000 0.280 331 K C -0.316 176.270 176.600 -0.024 0.000 1.154 331 K CA 1.160 57.414 56.287 -0.055 0.000 0.822 331 K CB -1.771 30.700 32.500 -0.048 0.000 1.239 331 K HN 0.887 nan 8.250 nan 0.000 0.489 332 R N -2.412 118.078 120.500 -0.017 0.000 2.712 332 R HA 0.457 4.797 4.340 -0.000 0.000 0.272 332 R C -3.400 172.914 176.300 0.024 0.000 1.032 332 R CA -1.785 54.326 56.100 0.018 0.000 0.874 332 R CB 1.100 31.429 30.300 0.047 0.000 1.256 332 R HN -0.298 nan 8.270 nan 0.000 0.468 333 P HA 0.168 nan 4.420 nan 0.000 0.276 333 P C -0.472 176.897 177.300 0.116 0.000 1.243 333 P CA -0.075 63.066 63.100 0.067 0.000 0.768 333 P CB 1.148 32.892 31.700 0.073 0.000 0.856 334 A N 4.007 126.889 122.820 0.103 0.000 2.520 334 A HA 0.023 4.343 4.320 -0.000 0.000 0.235 334 A C -0.570 177.183 177.584 0.283 0.000 1.065 334 A CA 0.178 52.322 52.037 0.179 0.000 0.764 334 A CB -0.467 18.616 19.000 0.137 0.000 1.002 334 A HN 0.608 nan 8.150 nan 0.000 0.502 335 Y N 3.622 124.046 120.300 0.207 0.000 2.504 335 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 335 Y C -0.028 176.005 175.900 0.221 0.000 0.974 335 Y CA -1.074 57.153 58.100 0.212 0.000 1.232 335 Y CB 0.339 38.912 38.460 0.188 0.000 1.108 335 Y HN 0.482 nan 8.280 nan 0.000 0.509 336 I N 6.070 126.790 120.570 0.251 0.000 2.598 336 I HA -0.177 3.993 4.170 -0.000 0.000 0.284 336 I C -0.117 176.074 176.117 0.124 0.000 1.140 336 I CA 0.004 61.411 61.300 0.180 0.000 1.420 336 I CB 0.159 38.176 38.000 0.028 0.000 1.387 336 I HN 0.734 nan 8.210 nan 0.000 0.553 337 W N 9.415 130.697 121.300 -0.029 0.000 2.309 337 W HA 0.206 4.865 4.660 -0.001 0.000 0.332 337 W C -1.169 175.263 176.519 -0.146 0.000 0.962 337 W CA -1.799 55.476 57.345 -0.116 0.000 1.497 337 W CB 0.735 30.090 29.460 -0.174 0.000 1.308 337 W HN 0.560 nan 8.180 nan 0.000 0.384 338 W N 7.447 128.687 121.300 -0.101 0.000 2.358 338 W HA 0.241 4.901 4.660 -0.000 0.000 0.307 338 W C 0.384 176.935 176.519 0.053 0.000 1.203 338 W CA -0.482 56.782 57.345 -0.135 0.000 1.279 338 W CB 0.502 29.739 29.460 -0.372 0.000 1.264 338 W HN 0.200 nan 8.180 nan 0.000 0.474 339 N N 6.907 125.416 118.700 -0.317 0.000 3.243 339 N HA 0.058 4.798 4.740 -0.000 0.000 0.310 339 N C -1.531 173.597 175.510 -0.636 0.000 1.313 339 N CA 0.289 53.109 53.050 -0.384 0.000 1.204 339 N CB -0.673 37.577 38.487 -0.396 0.000 1.483 339 N HN 0.336 nan 8.380 nan 0.000 0.553 340 F N 0.806 120.170 119.950 -0.976 0.000 2.615 340 F HA 0.353 4.880 4.527 -0.000 0.000 0.312 340 F C -2.314 173.190 175.800 -0.495 0.000 1.119 340 F CA -1.778 55.690 58.000 -0.887 0.000 0.979 340 F CB 2.469 40.574 39.000 -1.491 0.000 1.266 340 F HN -0.058 nan 8.300 nan 0.000 0.444 341 P HA 0.047 nan 4.420 nan 0.000 0.254 341 P C 0.143 177.036 177.300 -0.679 0.000 1.494 341 P CA 0.276 62.509 63.100 -1.445 0.000 0.961 341 P CB 0.406 31.405 31.700 -1.169 0.000 1.493 342 V N 2.056 121.731 119.914 -0.398 0.000 2.726 342 V HA -0.054 4.066 4.120 -0.000 0.000 0.304 342 V C 1.071 177.020 176.094 -0.242 0.000 1.115 342 V CA 1.687 63.850 62.300 -0.229 0.000 1.264 342 V CB 0.111 31.906 31.823 -0.047 0.000 0.867 342 V HN 0.416 nan 8.190 nan 0.000 0.498 343 S N 2.031 117.565 115.700 -0.277 0.000 2.855 343 S HA 0.180 4.649 4.470 -0.000 0.000 0.249 343 S C 0.687 175.122 174.600 -0.273 0.000 1.033 343 S CA 0.089 58.079 58.200 -0.351 0.000 1.038 343 S CB 0.161 63.200 63.200 -0.269 0.000 0.960 343 S HN 0.962 nan 8.310 nan 0.000 0.548 344 D N 1.683 122.018 120.400 -0.107 0.000 2.371 344 D HA -0.143 4.496 4.640 -0.000 0.000 0.221 344 D C 1.105 177.450 176.300 0.075 0.000 0.986 344 D CA 0.523 54.536 54.000 0.021 0.000 0.899 344 D CB -0.698 40.198 40.800 0.159 0.000 0.902 344 D HN 0.760 nan 8.370 nan 0.000 0.530 345 Y N -0.745 119.555 120.300 0.000 0.000 2.481 345 Y HA 0.384 4.934 4.550 -0.000 0.000 0.247 345 Y C 0.469 176.385 175.900 0.026 0.000 1.151 345 Y CA -0.650 57.446 58.100 -0.006 0.000 1.238 345 Y CB 0.256 38.722 38.460 0.010 0.000 1.179 345 Y HN -0.050 nan 8.280 nan 0.000 0.524 346 V N -1.518 118.183 119.914 -0.355 0.000 2.502 346 V HA 0.490 4.609 4.120 -0.000 0.000 0.261 346 V C 0.652 176.752 176.094 0.011 0.000 0.996 346 V CA -0.749 61.450 62.300 -0.168 0.000 1.095 346 V CB 0.362 31.973 31.823 -0.354 0.000 1.325 346 V HN 0.247 nan 8.190 nan 0.000 0.574 347 R N 1.277 121.827 120.500 0.084 0.000 2.237 347 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 347 R C 1.445 177.925 176.300 0.300 0.000 1.080 347 R CA 1.478 57.668 56.100 0.151 0.000 0.995 347 R CB 0.078 30.477 30.300 0.164 0.000 0.875 347 R HN 0.875 nan 8.270 nan 0.000 0.462 348 D N -0.845 119.734 120.400 0.298 0.000 2.363 348 D HA -0.082 4.558 4.640 -0.000 0.000 0.226 348 D C 0.170 176.723 176.300 0.422 0.000 1.020 348 D CA 0.648 54.851 54.000 0.338 0.000 0.892 348 D CB -0.129 40.759 40.800 0.147 0.000 0.900 348 D HN 0.213 nan 8.370 nan 0.000 0.531 349 H N -0.033 119.199 119.070 0.270 0.000 2.524 349 H HA 0.408 4.964 4.556 -0.000 0.000 0.353 349 H C -0.170 175.027 175.328 -0.217 0.000 1.136 349 H CA -0.861 55.253 56.048 0.110 0.000 1.193 349 H CB 2.160 31.931 29.762 0.016 0.000 1.558 349 H HN -0.077 nan 8.280 nan 0.000 0.515 350 L N 3.813 124.793 121.223 -0.405 0.000 2.307 350 L HA 0.293 4.633 4.340 -0.000 0.000 0.282 350 L C -0.031 176.707 176.870 -0.220 0.000 1.051 350 L CA -0.592 53.942 54.840 -0.510 0.000 0.804 350 L CB 1.067 42.645 42.059 -0.801 0.000 1.197 350 L HN 0.339 nan 8.230 nan 0.000 0.431 351 L N 5.715 126.825 121.223 -0.190 0.000 2.371 351 L HA 0.330 4.670 4.340 -0.000 0.000 0.262 351 L C 0.349 177.199 176.870 -0.034 0.000 1.054 351 L CA -0.085 54.702 54.840 -0.089 0.000 0.924 351 L CB 0.636 42.581 42.059 -0.191 0.000 1.295 351 L HN 0.662 nan 8.230 nan 0.000 0.441 352 L N 1.546 122.800 121.223 0.052 0.000 2.857 352 L HA 0.328 4.668 4.340 -0.000 0.000 0.249 352 L C 1.320 178.428 176.870 0.396 0.000 1.172 352 L CA -0.204 54.719 54.840 0.138 0.000 0.980 352 L CB 0.378 42.448 42.059 0.019 0.000 1.299 352 L HN 0.580 nan 8.230 nan 0.000 0.535 353 G N 0.817 109.832 108.800 0.358 0.000 2.616 353 G HA2 0.361 4.321 3.960 -0.000 0.000 0.268 353 G HA3 0.361 4.321 3.960 -0.000 0.000 0.268 353 G C -2.453 172.577 174.900 0.217 0.000 1.213 353 G CA -0.857 44.377 45.100 0.225 0.000 0.926 353 G HN -0.129 nan 8.290 nan 0.000 0.523 354 P HA 0.125 nan 4.420 nan 0.000 0.270 354 P C -0.212 177.150 177.300 0.103 0.000 1.223 354 P CA -0.310 62.672 63.100 -0.196 0.000 0.785 354 P CB 0.837 31.967 31.700 -0.952 0.000 0.923 355 V N 3.875 123.945 119.914 0.259 0.000 2.432 355 V HA 0.269 4.388 4.120 -0.000 0.000 0.271 355 V C 0.052 176.266 176.094 0.200 0.000 1.046 355 V CA 0.529 62.977 62.300 0.247 0.000 0.945 355 V CB -0.980 31.060 31.823 0.362 0.000 0.992 355 V HN 0.639 nan 8.190 nan 0.000 0.471 356 Y N 1.975 122.224 120.300 -0.084 0.000 2.725 356 Y HA 0.802 5.351 4.550 -0.000 0.000 0.333 356 Y C 0.620 176.448 175.900 -0.120 0.000 1.242 356 Y CA -0.432 57.601 58.100 -0.111 0.000 1.059 356 Y CB 1.396 39.770 38.460 -0.144 0.000 1.306 356 Y HN 0.755 nan 8.280 nan 0.000 0.454 357 G N 0.748 109.563 108.800 0.025 0.000 2.232 357 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.226 357 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.226 357 G C -0.691 174.164 174.900 -0.075 0.000 0.996 357 G CA -0.140 44.957 45.100 -0.005 0.000 0.626 357 G HN 0.727 nan 8.290 nan 0.000 0.509 358 N N 1.889 120.429 118.700 -0.267 0.000 2.472 358 N HA 0.322 5.062 4.740 -0.000 0.000 0.277 358 N C -0.647 174.812 175.510 -0.086 0.000 1.081 358 N CA -0.312 52.560 53.050 -0.296 0.000 0.973 358 N CB 1.302 39.327 38.487 -0.771 0.000 1.105 358 N HN 0.337 nan 8.380 nan 0.000 0.470 359 D N 0.861 121.276 120.400 0.025 0.000 2.493 359 D HA -0.046 4.594 4.640 -0.000 0.000 0.240 359 D C 0.758 177.140 176.300 0.138 0.000 1.142 359 D CA 0.437 54.485 54.000 0.080 0.000 0.872 359 D CB 0.811 41.658 40.800 0.079 0.000 1.173 359 D HN 0.547 nan 8.370 nan 0.000 0.467 360 T N -0.692 113.940 114.554 0.131 0.000 3.122 360 T HA -0.000 4.349 4.350 -0.000 0.000 0.250 360 T C 1.311 176.020 174.700 0.014 0.000 1.067 360 T CA 0.408 62.579 62.100 0.118 0.000 0.966 360 T CB -0.103 68.853 68.868 0.147 0.000 1.002 360 T HN 0.404 nan 8.240 nan 0.000 0.542 361 T N -0.280 114.287 114.554 0.022 0.000 3.044 361 T HA 0.322 4.672 4.350 -0.000 0.000 0.260 361 T C 1.174 175.873 174.700 -0.002 0.000 1.019 361 T CA -0.467 61.635 62.100 0.004 0.000 0.921 361 T CB -0.663 68.218 68.868 0.021 0.000 1.053 361 T HN 0.661 nan 8.240 nan 0.000 0.533 362 I N -1.831 118.738 120.570 -0.000 0.000 3.877 362 I HA 0.719 4.888 4.170 -0.000 0.000 0.332 362 I C 1.943 178.054 176.117 -0.010 0.000 1.525 362 I CA -0.749 60.560 61.300 0.014 0.000 1.146 362 I CB -0.212 37.822 38.000 0.057 0.000 1.137 362 I HN 0.074 nan 8.210 nan 0.000 0.424 363 A N 2.517 125.297 122.820 -0.066 0.000 1.917 363 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 363 A C 2.284 179.841 177.584 -0.045 0.000 1.182 363 A CA 1.849 53.828 52.037 -0.097 0.000 0.633 363 A CB -0.464 18.448 19.000 -0.148 0.000 0.819 363 A HN 0.560 nan 8.150 nan 0.000 0.448 364 K N -0.408 119.976 120.400 -0.026 0.000 2.442 364 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 364 K C 0.772 177.376 176.600 0.008 0.000 1.042 364 K CA 1.039 57.319 56.287 -0.011 0.000 0.958 364 K CB 0.044 32.540 32.500 -0.007 0.000 0.766 364 K HN 0.450 nan 8.250 nan 0.000 0.474 365 E N 0.362 120.574 120.200 0.021 0.000 2.474 365 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 365 E C 0.436 177.073 176.600 0.063 0.000 1.039 365 E CA 0.256 56.680 56.400 0.039 0.000 0.881 365 E CB 0.157 29.886 29.700 0.048 0.000 0.970 365 E HN 0.413 nan 8.360 nan 0.000 0.486 366 M N -1.312 118.326 119.600 0.062 0.000 2.393 366 M HA 0.431 4.911 4.480 -0.000 0.000 0.299 366 M C 0.561 176.901 176.300 0.067 0.000 1.103 366 M CA -0.691 54.665 55.300 0.094 0.000 0.910 366 M CB 2.230 34.913 32.600 0.138 0.000 1.659 366 M HN -0.204 nan 8.290 nan 0.000 0.445 367 S N 0.764 116.527 115.700 0.106 0.000 2.524 367 S HA 0.502 4.971 4.470 -0.000 0.000 0.216 367 S C 0.623 175.254 174.600 0.052 0.000 0.987 367 S CA 0.283 58.557 58.200 0.124 0.000 0.909 367 S CB 0.050 63.403 63.200 0.255 0.000 0.781 367 S HN 1.083 nan 8.310 nan 0.000 0.521 368 G N -0.011 108.714 108.800 -0.125 0.000 2.673 368 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 368 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 368 G C -2.128 172.658 174.900 -0.190 0.000 1.450 368 G CA -0.844 43.977 45.100 -0.465 0.000 0.837 368 G HN 0.229 nan 8.290 nan 0.000 0.505 369 F N 1.896 121.703 119.950 -0.239 0.000 2.671 369 F HA 0.557 5.084 4.527 -0.000 0.000 0.332 369 F C -0.303 175.500 175.800 0.005 0.000 1.189 369 F CA -0.780 57.197 58.000 -0.037 0.000 0.988 369 F CB 1.844 40.865 39.000 0.035 0.000 1.258 369 F HN 0.569 nan 8.300 nan 0.000 0.471 370 V N 2.037 121.886 119.914 -0.108 0.000 2.769 370 V HA 0.702 4.821 4.120 -0.000 0.000 0.312 370 V C -0.488 175.539 176.094 -0.113 0.000 1.061 370 V CA -0.602 61.668 62.300 -0.050 0.000 0.931 370 V CB 1.457 33.230 31.823 -0.083 0.000 1.010 370 V HN 0.699 nan 8.190 nan 0.000 0.433 371 T N 2.980 117.555 114.554 0.036 0.000 2.767 371 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 371 T C -0.217 174.433 174.700 -0.084 0.000 0.963 371 T CA -0.227 61.936 62.100 0.106 0.000 1.019 371 T CB 0.278 69.329 68.868 0.305 0.000 0.923 371 T HN 0.964 nan 8.240 nan 0.000 0.468 372 N N 6.576 125.208 118.700 -0.115 0.000 2.462 372 N HA 0.418 5.158 4.740 -0.000 0.000 0.242 372 N C -2.408 173.085 175.510 -0.028 0.000 1.010 372 N CA -1.930 51.061 53.050 -0.097 0.000 0.939 372 N CB 1.112 39.677 38.487 0.130 0.000 1.127 372 N HN 0.354 nan 8.380 nan 0.000 0.509 373 P HA 0.277 nan 4.420 nan 0.000 0.297 373 P C -0.183 177.044 177.300 -0.122 0.000 1.307 373 P CA -0.524 62.603 63.100 0.046 0.000 0.773 373 P CB 1.036 32.944 31.700 0.347 0.000 1.265 374 M N 0.131 119.637 119.600 -0.156 0.000 2.228 374 M HA 0.089 4.569 4.480 -0.000 0.000 0.326 374 M C 1.814 177.795 176.300 -0.533 0.000 1.122 374 M CA 0.136 55.217 55.300 -0.365 0.000 1.161 374 M CB 0.118 32.600 32.600 -0.198 0.000 1.437 374 M HN 0.474 nan 8.290 nan 0.000 0.465 375 E N 0.331 119.926 120.200 -1.008 0.000 2.331 375 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 375 E C -0.224 176.273 176.600 -0.171 0.000 1.008 375 E CA 1.092 57.008 56.400 -0.806 0.000 0.843 375 E CB -0.157 29.124 29.700 -0.699 0.000 0.761 375 E HN 0.507 nan 8.360 nan 0.000 0.507 376 H N 0.458 119.517 119.070 -0.018 0.000 2.911 376 H HA 0.329 4.885 4.556 -0.000 0.000 0.273 376 H C 0.618 175.902 175.328 -0.074 0.000 1.157 376 H CA 0.262 56.282 56.048 -0.047 0.000 1.402 376 H CB 1.401 31.073 29.762 -0.150 0.000 1.463 376 H HN 0.262 nan 8.280 nan 0.000 0.475 377 A N 3.721 126.435 122.820 -0.177 0.000 1.872 377 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 377 A C 2.107 179.415 177.584 -0.459 0.000 1.187 377 A CA 0.711 52.337 52.037 -0.684 0.000 0.614 377 A CB 0.133 18.255 19.000 -1.464 0.000 0.826 377 A HN 0.500 nan 8.150 nan 0.000 0.442 378 E N 0.535 120.528 120.200 -0.345 0.000 2.077 378 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 378 E C 2.276 178.734 176.600 -0.237 0.000 0.989 378 E CA 1.375 57.587 56.400 -0.313 0.000 0.800 378 E CB -0.595 28.956 29.700 -0.248 0.000 0.746 378 E HN 0.523 nan 8.360 nan 0.000 0.452 379 S N 0.985 116.591 115.700 -0.157 0.000 2.419 379 S HA -0.077 4.392 4.470 -0.000 0.000 0.233 379 S C 2.043 176.592 174.600 -0.085 0.000 1.016 379 S CA 0.829 58.958 58.200 -0.118 0.000 0.974 379 S CB -0.074 63.055 63.200 -0.118 0.000 0.786 379 S HN 0.132 nan 8.310 nan 0.000 0.492 380 S N 0.932 116.593 115.700 -0.065 0.000 2.522 380 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 380 S C 1.557 176.184 174.600 0.046 0.000 0.986 380 S CA 0.439 58.646 58.200 0.011 0.000 0.929 380 S CB -0.023 63.254 63.200 0.127 0.000 0.769 380 S HN 0.470 nan 8.310 nan 0.000 0.529 381 K N 0.989 121.339 120.400 -0.082 0.000 2.362 381 K HA 0.068 4.387 4.320 -0.000 0.000 0.200 381 K C 1.540 178.225 176.600 0.142 0.000 1.046 381 K CA 0.688 56.917 56.287 -0.097 0.000 0.952 381 K CB -0.206 31.917 32.500 -0.628 0.000 0.753 381 K HN 0.387 nan 8.250 nan 0.000 0.466 382 I N 0.827 121.445 120.570 0.079 0.000 2.142 382 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 382 I C 2.475 178.782 176.117 0.317 0.000 1.078 382 I CA 1.316 62.692 61.300 0.126 0.000 1.343 382 I CB -0.349 37.689 38.000 0.063 0.000 1.046 382 I HN 0.126 nan 8.210 nan 0.000 0.405 383 A N 0.642 123.661 122.820 0.331 0.000 1.929 383 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 383 A C 2.279 180.136 177.584 0.455 0.000 1.176 383 A CA 1.183 53.487 52.037 0.446 0.000 0.628 383 A CB -0.696 18.549 19.000 0.410 0.000 0.816 383 A HN 0.362 nan 8.150 nan 0.000 0.444 384 I N -2.032 118.793 120.570 0.425 0.000 2.252 384 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 384 I C 2.413 178.819 176.117 0.481 0.000 1.102 384 I CA 1.572 63.142 61.300 0.451 0.000 1.385 384 I CB -0.347 37.952 38.000 0.499 0.000 1.064 384 I HN 0.544 nan 8.210 nan 0.000 0.414 385 Y N 1.233 121.790 120.300 0.427 0.000 2.181 385 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 385 Y C 2.720 178.752 175.900 0.220 0.000 1.146 385 Y CA 1.967 60.230 58.100 0.271 0.000 1.164 385 Y CB -0.024 38.633 38.460 0.328 0.000 0.982 385 Y HN 0.059 nan 8.280 nan 0.000 0.515 386 S N -0.691 115.336 115.700 0.545 0.000 2.368 386 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 386 S C 2.042 176.804 174.600 0.269 0.000 1.029 386 S CA 1.267 59.757 58.200 0.483 0.000 0.988 386 S CB -0.608 62.915 63.200 0.538 0.000 0.838 386 S HN 0.322 nan 8.310 nan 0.000 0.462 387 V N 2.292 122.365 119.914 0.265 0.000 2.332 387 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 387 V C 2.657 178.822 176.094 0.119 0.000 1.055 387 V CA 1.722 64.135 62.300 0.187 0.000 1.038 387 V CB -1.260 30.795 31.823 0.387 0.000 0.651 387 V HN 0.539 nan 8.190 nan 0.000 0.450 388 A N -0.753 122.128 122.820 0.101 0.000 1.908 388 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 388 A C 2.564 180.134 177.584 -0.023 0.000 1.181 388 A CA 2.367 54.407 52.037 0.006 0.000 0.627 388 A CB -0.808 18.127 19.000 -0.108 0.000 0.818 388 A HN 0.486 nan 8.150 nan 0.000 0.445 389 S N -1.998 113.691 115.700 -0.019 0.000 2.355 389 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 389 S C 1.911 176.562 174.600 0.086 0.000 1.031 389 S CA 1.628 59.856 58.200 0.046 0.000 0.993 389 S CB -0.550 62.754 63.200 0.173 0.000 0.859 389 S HN 0.693 nan 8.310 nan 0.000 0.453 390 Y N 1.989 122.148 120.300 -0.235 0.000 2.114 390 Y HA -0.032 4.518 4.550 -0.000 0.000 0.284 390 Y C 2.360 178.041 175.900 -0.364 0.000 1.143 390 Y CA 1.571 59.333 58.100 -0.563 0.000 1.135 390 Y CB -0.983 36.766 38.460 -1.184 0.000 0.980 390 Y HN 0.278 nan 8.280 nan 0.000 0.499 391 A N 0.669 123.242 122.820 -0.412 0.000 1.969 391 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 391 A C 2.233 179.664 177.584 -0.254 0.000 1.169 391 A CA 1.355 53.133 52.037 -0.431 0.000 0.635 391 A CB -1.525 17.401 19.000 -0.123 0.000 0.810 391 A HN 0.865 nan 8.150 nan 0.000 0.445 392 W N 0.230 121.362 121.300 -0.281 0.000 2.407 392 W HA 0.015 4.675 4.660 -0.000 0.000 0.305 392 W C -0.073 176.293 176.519 -0.256 0.000 1.196 392 W CA 1.511 58.716 57.345 -0.233 0.000 1.311 392 W CB -0.032 29.302 29.460 -0.211 0.000 1.135 392 W HN 0.369 nan 8.180 nan 0.000 0.514 393 N N 0.477 119.182 118.700 0.007 0.000 2.790 393 N HA 0.165 4.905 4.740 -0.000 0.000 0.256 393 N C -1.970 173.469 175.510 -0.118 0.000 1.409 393 N CA -1.750 51.249 53.050 -0.083 0.000 0.799 393 N CB 0.909 39.431 38.487 0.057 0.000 1.170 393 N HN -0.142 nan 8.380 nan 0.000 0.507 394 P HA -0.079 nan 4.420 nan 0.000 0.217 394 P C 1.133 178.396 177.300 -0.061 0.000 1.150 394 P CA 0.809 63.718 63.100 -0.318 0.000 0.832 394 P CB 0.325 31.659 31.700 -0.611 0.000 0.787 395 A N 0.875 123.648 122.820 -0.077 0.000 1.948 395 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 395 A C 2.046 179.640 177.584 0.017 0.000 1.177 395 A CA 1.776 53.799 52.037 -0.024 0.000 0.636 395 A CB -1.072 17.901 19.000 -0.046 0.000 0.815 395 A HN 0.221 nan 8.150 nan 0.000 0.449 396 K N -1.679 118.735 120.400 0.023 0.000 2.397 396 K HA 0.116 4.435 4.320 -0.000 0.000 0.202 396 K C -0.457 176.193 176.600 0.083 0.000 1.022 396 K CA -0.446 55.864 56.287 0.038 0.000 1.141 396 K CB 0.130 32.639 32.500 0.016 0.000 0.857 396 K HN 0.516 nan 8.250 nan 0.000 0.514 397 Y N 2.606 122.916 120.300 0.017 0.000 2.650 397 Y HA -0.060 4.490 4.550 -0.000 0.000 0.331 397 Y C -0.224 175.719 175.900 0.071 0.000 1.165 397 Y CA -0.361 57.777 58.100 0.063 0.000 1.473 397 Y CB 0.261 38.804 38.460 0.139 0.000 1.224 397 Y HN -0.020 nan 8.280 nan 0.000 0.533 398 D N 5.016 125.048 120.400 -0.613 0.000 2.461 398 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 398 D C 0.599 176.498 176.300 -0.668 0.000 1.094 398 D CA -0.176 53.558 54.000 -0.444 0.000 0.868 398 D CB 1.361 42.072 40.800 -0.148 0.000 1.062 398 D HN 0.772 nan 8.370 nan 0.000 0.530 399 T N 2.341 116.507 114.554 -0.647 0.000 2.580 399 T HA -0.197 4.152 4.350 -0.000 0.000 0.265 399 T C 1.453 176.004 174.700 -0.248 0.000 1.063 399 T CA 1.462 63.264 62.100 -0.497 0.000 1.170 399 T CB -0.283 68.362 68.868 -0.371 0.000 0.863 399 T HN 0.551 nan 8.240 nan 0.000 0.418 400 W N 0.945 122.200 121.300 -0.074 0.000 2.418 400 W HA 0.022 4.682 4.660 -0.001 0.000 0.292 400 W C 2.856 179.466 176.519 0.152 0.000 1.213 400 W CA 0.281 57.644 57.345 0.030 0.000 1.283 400 W CB -0.384 29.049 29.460 -0.045 0.000 1.119 400 W HN 0.192 nan 8.180 nan 0.000 0.542 401 Q N 0.167 120.128 119.800 0.268 0.000 2.124 401 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 401 Q C 1.914 178.043 176.000 0.215 0.000 0.977 401 Q CA 2.513 58.439 55.803 0.206 0.000 0.850 401 Q CB -0.751 28.054 28.738 0.112 0.000 0.901 401 Q HN 0.117 nan 8.270 nan 0.000 0.429 402 T N -0.611 114.060 114.554 0.195 0.000 2.777 402 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 402 T C 1.027 175.944 174.700 0.360 0.000 1.040 402 T CA 1.057 63.337 62.100 0.299 0.000 1.141 402 T CB -0.624 68.429 68.868 0.307 0.000 0.868 402 T HN 0.535 nan 8.240 nan 0.000 0.444 403 W N 2.523 123.904 121.300 0.135 0.000 2.317 403 W HA -0.187 4.473 4.660 -0.000 0.000 0.318 403 W C 2.115 178.679 176.519 0.075 0.000 1.227 403 W CA 1.356 58.762 57.345 0.101 0.000 1.269 403 W CB -0.231 29.258 29.460 0.049 0.000 1.155 403 W HN 0.133 nan 8.180 nan 0.000 0.484 404 K N -0.374 120.200 120.400 0.291 0.000 2.032 404 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 404 K C 1.633 178.180 176.600 -0.087 0.000 1.048 404 K CA 1.887 58.197 56.287 0.038 0.000 0.927 404 K CB -0.586 32.036 32.500 0.203 0.000 0.712 404 K HN 0.099 nan 8.250 nan 0.000 0.441 405 D N 0.584 120.985 120.400 0.002 0.000 2.117 405 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 405 D C 1.859 177.910 176.300 -0.416 0.000 0.987 405 D CA 1.355 55.329 54.000 -0.043 0.000 0.829 405 D CB -0.236 40.684 40.800 0.200 0.000 0.961 405 D HN 0.226 nan 8.370 nan 0.000 0.460 406 A N 0.753 123.165 122.820 -0.680 0.000 1.877 406 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 406 A C 2.395 179.646 177.584 -0.556 0.000 1.186 406 A CA 0.950 52.318 52.037 -1.115 0.000 0.620 406 A CB -0.736 17.916 19.000 -0.581 0.000 0.822 406 A HN 0.194 nan 8.150 nan 0.000 0.443 407 I N -1.281 119.017 120.570 -0.454 0.000 2.226 407 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 407 I C 2.714 178.670 176.117 -0.268 0.000 1.100 407 I CA 1.646 62.715 61.300 -0.385 0.000 1.374 407 I CB -0.237 37.444 38.000 -0.532 0.000 1.057 407 I HN 0.324 nan 8.210 nan 0.000 0.413 408 R N 0.217 120.576 120.500 -0.235 0.000 2.148 408 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 408 R C 2.183 178.409 176.300 -0.123 0.000 1.088 408 R CA 1.566 57.576 56.100 -0.149 0.000 0.985 408 R CB -0.083 30.153 30.300 -0.107 0.000 0.880 408 R HN 0.255 nan 8.270 nan 0.000 0.451 409 T N 0.579 115.038 114.554 -0.159 0.000 2.770 409 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 409 T C 1.709 176.382 174.700 -0.045 0.000 1.039 409 T CA 1.324 63.377 62.100 -0.077 0.000 1.142 409 T CB -0.041 68.786 68.868 -0.069 0.000 0.868 409 T HN 0.160 nan 8.240 nan 0.000 0.435 410 I N -0.141 120.367 120.570 -0.104 0.000 2.353 410 I HA 0.041 4.210 4.170 -0.000 0.000 0.248 410 I C 0.735 176.783 176.117 -0.116 0.000 1.119 410 I CA 0.865 62.098 61.300 -0.112 0.000 1.417 410 I CB 0.217 38.112 38.000 -0.175 0.000 1.078 410 I HN 0.096 nan 8.210 nan 0.000 0.421 411 L N 1.413 122.562 121.223 -0.124 0.000 2.574 411 L HA 0.339 4.679 4.340 -0.000 0.000 0.258 411 L C -1.895 174.918 176.870 -0.095 0.000 1.520 411 L CA -1.223 53.551 54.840 -0.111 0.000 0.775 411 L CB 0.629 42.613 42.059 -0.125 0.000 1.028 411 L HN -0.196 nan 8.230 nan 0.000 0.516 412 P HA -0.150 nan 4.420 nan 0.000 0.218 412 P C 1.305 178.571 177.300 -0.056 0.000 1.148 412 P CA 1.475 64.537 63.100 -0.064 0.000 0.822 412 P CB 0.185 31.855 31.700 -0.051 0.000 0.784 413 S N -0.799 114.867 115.700 -0.056 0.000 2.481 413 S HA 0.168 4.638 4.470 -0.000 0.000 0.231 413 S C 1.467 176.038 174.600 -0.049 0.000 0.996 413 S CA 0.685 58.856 58.200 -0.048 0.000 0.942 413 S CB -0.566 62.606 63.200 -0.048 0.000 0.768 413 S HN 0.183 nan 8.310 nan 0.000 0.520 414 A N -0.272 122.512 122.820 -0.060 0.000 2.958 414 A HA 0.851 5.171 4.320 -0.000 0.000 0.214 414 A C 1.250 178.793 177.584 -0.068 0.000 0.902 414 A CA 0.100 52.102 52.037 -0.058 0.000 1.136 414 A CB -0.414 18.546 19.000 -0.067 0.000 1.250 414 A HN 0.465 nan 8.150 nan 0.000 0.497 415 A N 0.611 123.388 122.820 -0.072 0.000 1.883 415 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 415 A C 1.740 179.276 177.584 -0.079 0.000 1.186 415 A CA 1.964 53.944 52.037 -0.096 0.000 0.624 415 A CB -0.379 18.564 19.000 -0.094 0.000 0.822 415 A HN 0.630 nan 8.150 nan 0.000 0.444 416 E N -0.483 119.696 120.200 -0.035 0.000 2.077 416 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 416 E C 2.017 178.630 176.600 0.022 0.000 0.989 416 E CA 1.397 57.799 56.400 0.003 0.000 0.800 416 E CB -0.188 29.527 29.700 0.025 0.000 0.746 416 E HN 0.682 nan 8.360 nan 0.000 0.452 417 E N 0.824 121.029 120.200 0.009 0.000 2.051 417 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 417 E C 1.910 178.523 176.600 0.023 0.000 0.991 417 E CA 0.658 57.073 56.400 0.025 0.000 0.799 417 E CB -0.170 29.525 29.700 -0.008 0.000 0.748 417 E HN 0.095 nan 8.360 nan 0.000 0.449 418 L N 1.196 122.400 121.223 -0.033 0.000 2.093 418 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 418 L C 1.752 178.605 176.870 -0.028 0.000 1.085 418 L CA 1.761 56.579 54.840 -0.036 0.000 0.755 418 L CB -0.324 41.671 42.059 -0.106 0.000 0.904 418 L HN 0.084 nan 8.230 nan 0.000 0.435 419 E N -1.144 119.004 120.200 -0.087 0.000 2.058 419 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 419 E C 2.344 179.053 176.600 0.182 0.000 0.997 419 E CA 1.664 58.022 56.400 -0.070 0.000 0.801 419 E CB -0.475 29.205 29.700 -0.034 0.000 0.746 419 E HN 0.708 nan 8.360 nan 0.000 0.450 420 C N 0.368 119.773 119.300 0.175 0.000 2.413 420 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 420 C C 2.493 177.665 174.990 0.303 0.000 1.228 420 C CA 0.881 60.057 59.018 0.264 0.000 1.731 420 C CB -1.186 26.733 27.740 0.297 0.000 2.042 420 C HN 0.486 nan 8.230 nan 0.000 0.468 421 F N 2.142 122.082 119.950 -0.017 0.000 2.102 421 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 421 F C 2.313 178.032 175.800 -0.136 0.000 1.105 421 F CA 1.954 59.732 58.000 -0.369 0.000 1.239 421 F CB -0.836 37.870 39.000 -0.489 0.000 0.991 421 F HN 0.273 nan 8.300 nan 0.000 0.474 422 A N 0.164 122.981 122.820 -0.005 0.000 1.902 422 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 422 A C 2.387 180.086 177.584 0.192 0.000 1.181 422 A CA 1.812 53.894 52.037 0.075 0.000 0.623 422 A CB -0.947 18.203 19.000 0.250 0.000 0.818 422 A HN 0.549 nan 8.150 nan 0.000 0.443 423 M N -1.023 118.711 119.600 0.223 0.000 2.279 423 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 423 M C 0.877 177.050 176.300 -0.212 0.000 1.062 423 M CA 1.245 56.538 55.300 -0.011 0.000 1.099 423 M CB -0.089 32.408 32.600 -0.172 0.000 1.394 423 M HN 0.507 nan 8.290 nan 0.000 0.426 424 H N -0.876 118.286 119.070 0.153 0.000 2.542 424 H HA 0.335 4.891 4.556 -0.000 0.000 0.283 424 H C -0.406 174.950 175.328 0.047 0.000 1.059 424 H CA 0.079 56.223 56.048 0.159 0.000 1.162 424 H CB -0.033 29.931 29.762 0.336 0.000 1.539 424 H HN 0.319 nan 8.280 nan 0.000 0.543 425 N N 0.779 119.459 118.700 -0.034 0.000 2.752 425 N HA 0.064 4.804 4.740 -0.000 0.000 0.260 425 N C 0.129 175.618 175.510 -0.036 0.000 1.562 425 N CA 0.169 53.141 53.050 -0.131 0.000 0.788 425 N CB 1.495 39.649 38.487 -0.554 0.000 1.192 425 N HN 0.214 nan 8.380 nan 0.000 0.503 426 S N -1.918 113.824 115.700 0.071 0.000 2.692 426 S HA 0.074 4.544 4.470 -0.000 0.000 0.269 426 S C 0.239 174.923 174.600 0.140 0.000 1.080 426 S CA -0.175 58.095 58.200 0.116 0.000 1.058 426 S CB 0.875 64.140 63.200 0.110 0.000 0.982 426 S HN 0.219 nan 8.310 nan 0.000 0.534 427 D N 0.880 121.355 120.400 0.126 0.000 2.354 427 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 427 D C 0.581 176.895 176.300 0.024 0.000 1.138 427 D CA -0.435 53.618 54.000 0.088 0.000 0.958 427 D CB 0.934 41.788 40.800 0.089 0.000 1.144 427 D HN 0.061 nan 8.370 nan 0.000 0.458 428 L N 1.076 122.242 121.223 -0.095 0.000 2.590 428 L HA 0.373 4.713 4.340 -0.000 0.000 0.227 428 L C 1.378 177.866 176.870 -0.636 0.000 1.099 428 L CA 0.648 55.279 54.840 -0.348 0.000 0.872 428 L CB -0.709 41.284 42.059 -0.110 0.000 1.088 428 L HN 0.742 nan 8.230 nan 0.000 0.479 429 G N 0.015 108.659 108.800 -0.261 0.000 2.888 429 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.441 429 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.441 429 G C -2.550 172.326 174.900 -0.040 0.000 1.461 429 G CA -0.961 44.088 45.100 -0.085 0.000 0.897 429 G HN 0.054 nan 8.290 nan 0.000 0.547 430 P HA 0.307 nan 4.420 nan 0.000 0.266 430 P C 0.027 177.358 177.300 0.051 0.000 1.195 430 P CA 0.446 63.573 63.100 0.044 0.000 0.768 430 P CB 0.485 32.217 31.700 0.054 0.000 0.838 431 N N -0.927 117.818 118.700 0.074 0.000 2.710 431 N HA 0.386 5.126 4.740 -0.000 0.000 0.257 431 N C 0.809 176.350 175.510 0.053 0.000 1.327 431 N CA -1.037 52.071 53.050 0.096 0.000 0.861 431 N CB 0.080 38.693 38.487 0.210 0.000 1.532 431 N HN 0.194 nan 8.380 nan 0.000 0.499 432 G N -1.128 107.652 108.800 -0.034 0.000 2.559 432 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 432 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 432 G C 0.371 175.194 174.900 -0.129 0.000 1.126 432 G CA 0.671 45.703 45.100 -0.113 0.000 0.778 432 G HN 0.675 nan 8.290 nan 0.000 0.543 433 H N -0.093 118.959 119.070 -0.030 0.000 2.563 433 H HA 0.162 4.718 4.556 -0.000 0.000 0.264 433 H C 2.280 177.614 175.328 0.009 0.000 0.957 433 H CA 0.174 56.158 56.048 -0.107 0.000 1.173 433 H CB 0.131 29.680 29.762 -0.355 0.000 1.420 433 H HN 0.363 nan 8.280 nan 0.000 0.551 434 G N 0.735 109.635 108.800 0.167 0.000 2.179 434 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 434 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 434 G C -0.143 174.865 174.900 0.179 0.000 1.010 434 G CA 0.536 45.717 45.100 0.135 0.000 0.736 434 G HN 0.503 nan 8.290 nan 0.000 0.513 435 Y N 1.398 121.754 120.300 0.093 0.000 2.330 435 Y HA 0.726 5.275 4.550 -0.000 0.000 0.336 435 Y C 0.482 176.428 175.900 0.077 0.000 1.036 435 Y CA -1.109 57.035 58.100 0.074 0.000 1.125 435 Y CB 0.751 39.263 38.460 0.085 0.000 1.194 435 Y HN 0.190 nan 8.280 nan 0.000 0.469 436 R N 4.815 125.098 120.500 -0.361 0.000 2.867 436 R HA 0.614 4.953 4.340 -0.000 0.000 0.268 436 R C -1.083 175.005 176.300 -0.354 0.000 1.014 436 R CA -1.160 54.806 56.100 -0.223 0.000 0.946 436 R CB 2.078 32.324 30.300 -0.089 0.000 1.208 436 R HN 0.694 nan 8.270 nan 0.000 0.477 437 R N 0.755 121.179 120.500 -0.128 0.000 2.771 437 R HA 0.348 4.687 4.340 -0.000 0.000 0.274 437 R C -0.330 176.006 176.300 0.061 0.000 0.987 437 R CA -0.869 55.210 56.100 -0.034 0.000 0.908 437 R CB 1.925 32.232 30.300 0.013 0.000 1.213 437 R HN 0.602 nan 8.270 nan 0.000 0.468 438 E N 1.527 121.800 120.200 0.121 0.000 2.408 438 E HA 0.104 4.454 4.350 -0.000 0.000 0.259 438 E C -0.390 176.259 176.600 0.083 0.000 1.110 438 E CA 0.212 56.657 56.400 0.076 0.000 0.929 438 E CB 0.863 30.583 29.700 0.033 0.000 0.971 438 E HN 0.389 nan 8.360 nan 0.000 0.438 439 E N -0.184 120.070 120.200 0.090 0.000 2.378 439 E HA 0.101 4.450 4.350 -0.000 0.000 0.283 439 E C -1.201 175.482 176.600 0.138 0.000 0.979 439 E CA -0.361 56.107 56.400 0.114 0.000 0.795 439 E CB 1.153 30.934 29.700 0.135 0.000 1.221 439 E HN 0.426 nan 8.360 nan 0.000 0.428 440 S N 3.083 118.883 115.700 0.168 0.000 3.587 440 S HA -0.202 4.268 4.470 -0.000 0.000 0.337 440 S C 1.063 175.744 174.600 0.135 0.000 1.119 440 S CA 0.950 59.307 58.200 0.261 0.000 0.976 440 S CB -0.820 62.605 63.200 0.375 0.000 0.922 440 S HN 0.632 nan 8.310 nan 0.000 0.503 441 M N 0.693 120.330 119.600 0.063 0.000 2.279 441 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 441 M C 1.789 178.081 176.300 -0.013 0.000 1.062 441 M CA 1.446 56.757 55.300 0.019 0.000 1.099 441 M CB -1.070 31.530 32.600 0.000 0.000 1.394 441 M HN 0.268 nan 8.290 nan 0.000 0.426 442 D N 0.798 121.179 120.400 -0.033 0.000 2.106 442 D HA -0.160 4.479 4.640 -0.000 0.000 0.191 442 D C 1.809 178.112 176.300 0.006 0.000 0.997 442 D CA 1.569 55.548 54.000 -0.035 0.000 0.834 442 D CB -0.267 40.520 40.800 -0.021 0.000 0.956 442 D HN 0.607 nan 8.370 nan 0.000 0.448 443 I N -1.859 118.739 120.570 0.047 0.000 3.728 443 I HA 0.074 4.244 4.170 -0.000 0.000 0.307 443 I C 2.008 178.139 176.117 0.024 0.000 1.276 443 I CA 0.086 61.399 61.300 0.022 0.000 1.285 443 I CB 0.019 38.022 38.000 0.004 0.000 1.038 443 I HN -0.194 nan 8.210 nan 0.000 0.445 444 Q N 2.438 122.263 119.800 0.042 0.000 2.077 444 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 444 Q C -0.386 175.644 176.000 0.051 0.000 0.989 444 Q CA 2.510 58.344 55.803 0.051 0.000 0.853 444 Q CB -1.182 27.588 28.738 0.053 0.000 0.907 444 Q HN 0.396 nan 8.270 nan 0.000 0.418 445 P HA -0.032 nan 4.420 nan 0.000 0.216 445 P C 0.901 178.239 177.300 0.065 0.000 1.153 445 P CA 1.966 65.095 63.100 0.048 0.000 0.844 445 P CB -0.361 31.358 31.700 0.031 0.000 0.787 446 A N 0.185 123.035 122.820 0.049 0.000 1.902 446 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 446 A C 2.298 179.939 177.584 0.096 0.000 1.181 446 A CA 2.159 54.233 52.037 0.061 0.000 0.623 446 A CB -1.615 17.390 19.000 0.010 0.000 0.818 446 A HN 0.184 nan 8.150 nan 0.000 0.443 447 A N -0.347 122.513 122.820 0.066 0.000 1.851 447 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 447 A C 2.036 179.732 177.584 0.186 0.000 1.195 447 A CA 1.932 54.034 52.037 0.107 0.000 0.622 447 A CB -0.718 18.325 19.000 0.071 0.000 0.831 447 A HN 0.646 nan 8.150 nan 0.000 0.444 448 E N -0.595 119.687 120.200 0.136 0.000 2.085 448 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 448 E C 2.331 179.019 176.600 0.147 0.000 0.994 448 E CA 1.296 57.774 56.400 0.130 0.000 0.801 448 E CB -0.084 29.673 29.700 0.095 0.000 0.743 448 E HN 0.559 nan 8.360 nan 0.000 0.453 449 R N -0.580 120.015 120.500 0.158 0.000 2.066 449 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 449 R C 2.369 178.801 176.300 0.220 0.000 1.131 449 R CA 1.374 57.575 56.100 0.167 0.000 0.955 449 R CB -0.486 29.909 30.300 0.159 0.000 0.851 449 R HN 0.252 nan 8.270 nan 0.000 0.432 450 F N 1.476 121.499 119.950 0.122 0.000 2.095 450 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 450 F C 2.010 177.922 175.800 0.185 0.000 1.104 450 F CA 1.383 59.463 58.000 0.133 0.000 1.232 450 F CB -0.357 38.651 39.000 0.013 0.000 0.987 450 F HN -0.060 nan 8.300 nan 0.000 0.475 451 L N 1.046 122.351 121.223 0.136 0.000 2.027 451 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 451 L C 2.498 179.423 176.870 0.092 0.000 1.074 451 L CA 2.242 57.138 54.840 0.093 0.000 0.745 451 L CB -1.183 40.995 42.059 0.199 0.000 0.898 451 L HN 0.270 nan 8.230 nan 0.000 0.433 452 K N -0.583 119.878 120.400 0.102 0.000 2.032 452 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 452 K C 1.995 178.646 176.600 0.085 0.000 1.048 452 K CA 1.705 58.045 56.287 0.088 0.000 0.927 452 K CB -0.355 32.196 32.500 0.084 0.000 0.712 452 K HN 0.372 nan 8.250 nan 0.000 0.441 453 A N 0.578 123.459 122.820 0.100 0.000 1.865 453 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 453 A C 2.117 179.788 177.584 0.145 0.000 1.191 453 A CA 1.672 53.781 52.037 0.120 0.000 0.623 453 A CB -1.007 18.097 19.000 0.173 0.000 0.826 453 A HN 0.542 nan 8.150 nan 0.000 0.444 454 F N 0.528 120.437 119.950 -0.069 0.000 2.134 454 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 454 F C 2.178 178.060 175.800 0.135 0.000 1.097 454 F CA 1.972 59.953 58.000 -0.032 0.000 1.264 454 F CB -0.240 38.530 39.000 -0.383 0.000 1.001 454 F HN 0.126 nan 8.300 nan 0.000 0.479 455 K N 0.087 120.510 120.400 0.038 0.000 2.097 455 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 455 K C 1.820 178.454 176.600 0.057 0.000 1.049 455 K CA 1.740 58.030 56.287 0.005 0.000 0.933 455 K CB -0.296 32.224 32.500 0.034 0.000 0.717 455 K HN 0.540 nan 8.250 nan 0.000 0.442 456 E N -0.729 119.495 120.200 0.041 0.000 2.479 456 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 456 E C 0.685 177.276 176.600 -0.015 0.000 1.049 456 E CA 0.596 57.011 56.400 0.025 0.000 0.870 456 E CB 0.505 30.220 29.700 0.025 0.000 0.944 456 E HN 0.291 nan 8.360 nan 0.000 0.492 457 G N 1.397 110.168 108.800 -0.048 0.000 2.141 457 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 457 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 457 G C -0.057 174.795 174.900 -0.080 0.000 0.984 457 G CA 0.234 45.249 45.100 -0.142 0.000 0.660 457 G HN 0.245 nan 8.290 nan 0.000 0.525 458 K N 0.172 120.564 120.400 -0.013 0.000 2.098 458 K HA 0.417 4.737 4.320 -0.000 0.000 0.261 458 K C 0.310 176.932 176.600 0.037 0.000 0.987 458 K CA -0.689 55.601 56.287 0.005 0.000 0.916 458 K CB 0.600 33.114 32.500 0.023 0.000 1.039 458 K HN 0.296 nan 8.250 nan 0.000 0.455 459 N N 1.814 120.506 118.700 -0.013 0.000 2.475 459 N HA 0.024 4.763 4.740 -0.000 0.000 0.267 459 N C -0.888 174.607 175.510 -0.024 0.000 1.169 459 N CA -0.162 52.834 53.050 -0.090 0.000 0.947 459 N CB 0.181 38.584 38.487 -0.141 0.000 1.061 459 N HN 0.349 nan 8.380 nan 0.000 0.466 460 Y N -0.584 119.789 120.300 0.122 0.000 2.300 460 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 460 Y C 0.406 176.409 175.900 0.171 0.000 1.270 460 Y CA -1.395 56.805 58.100 0.166 0.000 1.352 460 Y CB 0.434 39.044 38.460 0.250 0.000 1.286 460 Y HN 0.363 nan 8.280 nan 0.000 0.536 461 D N 1.882 122.508 120.400 0.376 0.000 2.390 461 D HA -0.014 4.625 4.640 -0.000 0.000 0.249 461 D C 0.902 177.432 176.300 0.383 0.000 1.144 461 D CA -0.043 54.111 54.000 0.256 0.000 0.880 461 D CB 1.221 42.136 40.800 0.191 0.000 1.182 461 D HN 0.836 nan 8.370 nan 0.000 0.451 462 K N 3.289 123.826 120.400 0.228 0.000 2.074 462 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 462 K C 1.582 178.330 176.600 0.245 0.000 1.048 462 K CA 1.511 57.939 56.287 0.235 0.000 0.926 462 K CB -0.091 32.464 32.500 0.091 0.000 0.713 462 K HN 0.458 nan 8.250 nan 0.000 0.444 463 A N 1.474 124.392 122.820 0.165 0.000 1.940 463 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 463 A C 1.615 179.265 177.584 0.109 0.000 1.176 463 A CA 2.046 54.150 52.037 0.111 0.000 0.631 463 A CB -0.479 18.561 19.000 0.068 0.000 0.814 463 A HN 0.437 nan 8.150 nan 0.000 0.446 464 D N -1.253 119.245 120.400 0.163 0.000 2.123 464 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 464 D C 1.603 177.901 176.300 -0.004 0.000 0.976 464 D CA 1.011 55.076 54.000 0.108 0.000 0.831 464 D CB -0.482 40.444 40.800 0.210 0.000 0.974 464 D HN 0.491 nan 8.370 nan 0.000 0.469 465 F N 1.857 121.763 119.950 -0.073 0.000 2.126 465 F HA -0.183 4.343 4.527 -0.000 0.000 0.299 465 F C 2.131 177.812 175.800 -0.199 0.000 1.096 465 F CA 1.546 59.386 58.000 -0.266 0.000 1.255 465 F CB 0.122 39.106 39.000 -0.027 0.000 0.997 465 F HN -0.085 nan 8.300 nan 0.000 0.479 466 E N -0.821 119.480 120.200 0.168 0.000 2.107 466 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 466 E C 2.118 178.684 176.600 -0.057 0.000 0.982 466 E CA 1.539 57.986 56.400 0.078 0.000 0.809 466 E CB -0.279 29.492 29.700 0.119 0.000 0.756 466 E HN 0.361 nan 8.360 nan 0.000 0.459 467 T N 1.701 116.205 114.554 -0.082 0.000 2.684 467 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 467 T C 1.942 176.500 174.700 -0.238 0.000 1.036 467 T CA 0.950 62.989 62.100 -0.102 0.000 1.148 467 T CB -0.221 68.596 68.868 -0.085 0.000 0.863 467 T HN 0.089 nan 8.240 nan 0.000 0.436 468 L N 0.720 121.673 121.223 -0.450 0.000 2.042 468 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 468 L C 2.951 179.172 176.870 -1.082 0.000 1.076 468 L CA 1.476 55.807 54.840 -0.849 0.000 0.749 468 L CB -0.691 40.821 42.059 -0.912 0.000 0.893 468 L HN 0.327 nan 8.230 nan 0.000 0.432 469 Q N -0.833 118.564 119.800 -0.673 0.000 2.061 469 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 469 Q C 2.195 178.050 176.000 -0.241 0.000 0.984 469 Q CA 2.237 57.801 55.803 -0.398 0.000 0.846 469 Q CB -0.426 28.189 28.738 -0.205 0.000 0.902 469 Q HN 0.510 nan 8.270 nan 0.000 0.421 470 Y N 1.553 121.697 120.300 -0.261 0.000 2.165 470 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 470 Y C 2.245 178.043 175.900 -0.171 0.000 1.155 470 Y CA 1.921 59.926 58.100 -0.158 0.000 1.164 470 Y CB -0.462 37.929 38.460 -0.114 0.000 0.978 470 Y HN -0.012 nan 8.280 nan 0.000 0.513 471 T N 1.188 115.512 114.554 -0.384 0.000 2.652 471 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 471 T C 1.512 176.011 174.700 -0.334 0.000 1.039 471 T CA 1.991 63.833 62.100 -0.430 0.000 1.153 471 T CB -0.659 67.942 68.868 -0.444 0.000 0.863 471 T HN 0.291 nan 8.240 nan 0.000 0.428 472 F N 1.494 121.276 119.950 -0.279 0.000 2.126 472 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 472 F C 2.516 178.172 175.800 -0.241 0.000 1.096 472 F CA 0.560 58.392 58.000 -0.280 0.000 1.255 472 F CB -1.100 37.743 39.000 -0.262 0.000 0.997 472 F HN 0.293 nan 8.300 nan 0.000 0.479 473 E N 0.305 120.467 120.200 -0.064 0.000 2.077 473 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 473 E C 2.417 178.936 176.600 -0.134 0.000 0.989 473 E CA 1.222 57.568 56.400 -0.090 0.000 0.800 473 E CB -0.016 29.631 29.700 -0.088 0.000 0.746 473 E HN 0.156 nan 8.360 nan 0.000 0.452 474 R N 0.137 120.475 120.500 -0.269 0.000 2.090 474 R HA -0.010 4.330 4.340 -0.000 0.000 0.228 474 R C 2.306 178.596 176.300 -0.018 0.000 1.110 474 R CA 1.526 57.497 56.100 -0.215 0.000 0.973 474 R CB -0.224 29.819 30.300 -0.429 0.000 0.869 474 R HN 0.243 nan 8.270 nan 0.000 0.440 475 M N 0.240 119.835 119.600 -0.009 0.000 2.106 475 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 475 M C 1.991 178.359 176.300 0.112 0.000 1.068 475 M CA 1.966 57.306 55.300 0.066 0.000 1.100 475 M CB -0.251 32.138 32.600 -0.352 0.000 1.351 475 M HN 0.073 nan 8.290 nan 0.000 0.404 476 K N 0.126 120.529 120.400 0.004 0.000 2.025 476 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 476 K C 1.843 178.474 176.600 0.051 0.000 1.049 476 K CA 1.469 57.769 56.287 0.021 0.000 0.933 476 K CB -0.233 32.257 32.500 -0.016 0.000 0.714 476 K HN 0.425 nan 8.250 nan 0.000 0.438 477 E N 0.693 120.913 120.200 0.034 0.000 2.038 477 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 477 E C 2.204 178.835 176.600 0.052 0.000 1.000 477 E CA 1.616 58.034 56.400 0.031 0.000 0.803 477 E CB -0.047 29.662 29.700 0.014 0.000 0.750 477 E HN 0.156 nan 8.360 nan 0.000 0.448 478 S N 0.825 116.586 115.700 0.101 0.000 2.353 478 S HA -0.233 4.236 4.470 -0.000 0.000 0.222 478 S C 2.165 176.806 174.600 0.069 0.000 1.035 478 S CA 1.095 59.363 58.200 0.113 0.000 1.025 478 S CB -0.408 62.929 63.200 0.228 0.000 0.902 478 S HN 0.421 nan 8.310 nan 0.000 0.440 479 A N 2.322 125.244 122.820 0.170 0.000 1.865 479 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 479 A C 1.869 179.442 177.584 -0.020 0.000 1.191 479 A CA 1.947 54.032 52.037 0.080 0.000 0.623 479 A CB -0.864 18.281 19.000 0.242 0.000 0.826 479 A HN 0.396 nan 8.150 nan 0.000 0.444 480 D N -0.267 120.142 120.400 0.014 0.000 2.144 480 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 480 D C 1.899 178.180 176.300 -0.031 0.000 0.978 480 D CA 1.055 55.052 54.000 -0.006 0.000 0.833 480 D CB -0.288 40.519 40.800 0.011 0.000 0.961 480 D HN 0.537 nan 8.370 nan 0.000 0.470 481 I N 0.538 121.090 120.570 -0.030 0.000 2.252 481 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 481 I C 2.399 178.468 176.117 -0.079 0.000 1.102 481 I CA 0.571 61.845 61.300 -0.043 0.000 1.385 481 I CB -0.069 37.914 38.000 -0.028 0.000 1.064 481 I HN -0.044 nan 8.210 nan 0.000 0.414 482 L N 0.158 121.310 121.223 -0.118 0.000 2.046 482 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 482 L C 2.536 179.297 176.870 -0.182 0.000 1.077 482 L CA 1.249 55.980 54.840 -0.181 0.000 0.747 482 L CB -0.509 41.371 42.059 -0.299 0.000 0.896 482 L HN 0.263 nan 8.230 nan 0.000 0.432 483 L N -0.978 120.140 121.223 -0.175 0.000 2.081 483 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 483 L C 2.262 179.071 176.870 -0.101 0.000 1.080 483 L CA 1.144 55.888 54.840 -0.159 0.000 0.754 483 L CB -0.277 41.702 42.059 -0.133 0.000 0.893 483 L HN 0.371 nan 8.230 nan 0.000 0.433 484 M N -1.272 118.281 119.600 -0.078 0.000 2.428 484 M HA 0.073 4.553 4.480 -0.000 0.000 0.239 484 M C 0.563 176.828 176.300 -0.058 0.000 1.121 484 M CA 0.125 55.392 55.300 -0.054 0.000 1.019 484 M CB -0.931 31.647 32.600 -0.037 0.000 1.485 484 M HN 0.156 nan 8.290 nan 0.000 0.484 485 N N 1.971 120.626 118.700 -0.075 0.000 2.475 485 N HA 0.010 4.750 4.740 -0.000 0.000 0.267 485 N C 0.467 175.936 175.510 -0.069 0.000 1.169 485 N CA 0.706 53.712 53.050 -0.073 0.000 0.947 485 N CB 1.162 39.594 38.487 -0.091 0.000 1.061 485 N HN 0.213 nan 8.380 nan 0.000 0.466 486 T N -0.234 114.286 114.554 -0.057 0.000 3.085 486 T HA 0.100 4.450 4.350 -0.000 0.000 0.264 486 T C 1.119 175.787 174.700 -0.054 0.000 1.019 486 T CA -0.253 61.816 62.100 -0.052 0.000 0.910 486 T CB 0.216 69.060 68.868 -0.041 0.000 1.059 486 T HN 0.629 nan 8.240 nan 0.000 0.542 487 E N 1.696 121.859 120.200 -0.060 0.000 2.112 487 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 487 E C 0.491 177.050 176.600 -0.069 0.000 0.979 487 E CA 0.430 56.794 56.400 -0.060 0.000 0.814 487 E CB 0.209 29.873 29.700 -0.060 0.000 0.762 487 E HN 0.349 nan 8.360 nan 0.000 0.460 488 N N 0.428 119.079 118.700 -0.082 0.000 2.762 488 N HA 0.097 4.836 4.740 -0.000 0.000 0.252 488 N C -0.264 175.190 175.510 -0.094 0.000 1.269 488 N CA -0.098 52.895 53.050 -0.095 0.000 0.799 488 N CB 0.795 39.214 38.487 -0.114 0.000 1.173 488 N HN 0.002 nan 8.380 nan 0.000 0.516 489 K N 0.805 121.158 120.400 -0.079 0.000 2.063 489 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 489 K C -0.985 175.569 176.600 -0.075 0.000 1.048 489 K CA 1.452 57.697 56.287 -0.071 0.000 0.928 489 K CB -0.331 32.137 32.500 -0.053 0.000 0.713 489 K HN 0.367 nan 8.250 nan 0.000 0.442 490 P HA -0.168 nan 4.420 nan 0.000 0.217 490 P C 1.318 178.560 177.300 -0.096 0.000 1.150 490 P CA 0.825 63.875 63.100 -0.084 0.000 0.832 490 P CB 0.080 31.716 31.700 -0.105 0.000 0.787 491 L N -0.756 120.393 121.223 -0.122 0.000 2.012 491 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 491 L C 2.003 178.798 176.870 -0.125 0.000 1.073 491 L CA 2.024 56.784 54.840 -0.133 0.000 0.748 491 L CB -1.210 40.759 42.059 -0.150 0.000 0.891 491 L HN -0.162 nan 8.230 nan 0.000 0.431 492 I N -0.950 119.547 120.570 -0.122 0.000 2.226 492 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 492 I C 2.618 178.674 176.117 -0.102 0.000 1.100 492 I CA 1.134 62.353 61.300 -0.134 0.000 1.374 492 I CB -1.500 36.422 38.000 -0.129 0.000 1.057 492 I HN 0.112 nan 8.210 nan 0.000 0.413 493 V N 1.072 120.947 119.914 -0.065 0.000 2.282 493 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 493 V C 2.500 178.594 176.094 0.001 0.000 1.057 493 V CA 1.937 64.222 62.300 -0.025 0.000 1.032 493 V CB -0.764 31.054 31.823 -0.007 0.000 0.645 493 V HN 0.427 nan 8.190 nan 0.000 0.447 494 E N 0.117 120.309 120.200 -0.015 0.000 2.058 494 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 494 E C 2.073 178.652 176.600 -0.036 0.000 0.997 494 E CA 1.954 58.350 56.400 -0.007 0.000 0.801 494 E CB -0.230 29.440 29.700 -0.050 0.000 0.746 494 E HN 0.838 nan 8.360 nan 0.000 0.450 495 I N -2.089 118.441 120.570 -0.066 0.000 3.603 495 I HA 0.053 4.223 4.170 -0.000 0.000 0.297 495 I C 1.848 177.996 176.117 0.052 0.000 1.269 495 I CA 0.347 61.645 61.300 -0.004 0.000 1.361 495 I CB -0.051 37.880 38.000 -0.115 0.000 1.063 495 I HN -0.135 nan 8.210 nan 0.000 0.448 496 T N 2.866 117.389 114.554 -0.052 0.000 2.649 496 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 496 T C -0.371 174.246 174.700 -0.138 0.000 1.036 496 T CA 2.613 64.611 62.100 -0.170 0.000 1.157 496 T CB -1.200 67.582 68.868 -0.144 0.000 0.861 496 T HN 0.383 nan 8.240 nan 0.000 0.445 497 P HA -0.057 nan 4.420 nan 0.000 0.217 497 P C 1.358 178.598 177.300 -0.100 0.000 1.150 497 P CA 0.950 64.010 63.100 -0.067 0.000 0.832 497 P CB -0.209 31.305 31.700 -0.310 0.000 0.787 498 W N -0.544 120.770 121.300 0.024 0.000 2.388 498 W HA -0.086 4.574 4.660 -0.000 0.000 0.294 498 W C 1.970 178.613 176.519 0.206 0.000 1.212 498 W CA 0.662 58.094 57.345 0.145 0.000 1.271 498 W CB -1.049 28.552 29.460 0.234 0.000 1.126 498 W HN -0.196 nan 8.180 nan 0.000 0.535 499 V N -0.052 119.928 119.914 0.111 0.000 2.343 499 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 499 V C 2.259 178.390 176.094 0.061 0.000 1.051 499 V CA 1.851 64.056 62.300 -0.157 0.000 1.036 499 V CB -1.049 30.465 31.823 -0.514 0.000 0.654 499 V HN 0.161 nan 8.190 nan 0.000 0.451 500 H N -0.459 118.649 119.070 0.063 0.000 2.353 500 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 500 H C 2.377 177.745 175.328 0.067 0.000 1.090 500 H CA 2.099 58.172 56.048 0.042 0.000 1.327 500 H CB -0.212 29.547 29.762 -0.006 0.000 1.383 500 H HN 0.403 nan 8.280 nan 0.000 0.508 501 Q N 0.236 120.155 119.800 0.199 0.000 2.124 501 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 501 Q C 2.221 178.336 176.000 0.192 0.000 0.977 501 Q CA 1.172 57.051 55.803 0.127 0.000 0.850 501 Q CB -0.511 28.250 28.738 0.039 0.000 0.901 501 Q HN 0.370 nan 8.270 nan 0.000 0.429 502 F N 0.664 120.704 119.950 0.149 0.000 2.102 502 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 502 F C 2.093 177.944 175.800 0.085 0.000 1.105 502 F CA 1.871 59.976 58.000 0.174 0.000 1.239 502 F CB -0.173 39.067 39.000 0.400 0.000 0.991 502 F HN 0.027 nan 8.300 nan 0.000 0.474 503 K N 0.534 121.060 120.400 0.210 0.000 2.009 503 K HA -0.203 4.116 4.320 -0.000 0.000 0.210 503 K C 2.148 178.703 176.600 -0.074 0.000 1.049 503 K CA 2.073 58.382 56.287 0.037 0.000 0.929 503 K CB -0.480 32.082 32.500 0.104 0.000 0.714 503 K HN 0.392 nan 8.250 nan 0.000 0.440 504 L N 0.572 121.772 121.223 -0.038 0.000 2.013 504 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 504 L C 2.487 179.238 176.870 -0.199 0.000 1.073 504 L CA 1.905 56.681 54.840 -0.107 0.000 0.753 504 L CB -0.818 41.200 42.059 -0.068 0.000 0.890 504 L HN 0.358 nan 8.230 nan 0.000 0.432 505 T N -0.141 114.296 114.554 -0.194 0.000 2.635 505 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 505 T C 1.971 176.394 174.700 -0.463 0.000 1.040 505 T CA 1.579 63.507 62.100 -0.287 0.000 1.156 505 T CB -0.386 68.347 68.868 -0.226 0.000 0.863 505 T HN 0.495 nan 8.240 nan 0.000 0.430 506 A N 1.624 124.169 122.820 -0.458 0.000 1.877 506 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 506 A C 2.231 179.517 177.584 -0.496 0.000 1.186 506 A CA 1.709 53.444 52.037 -0.503 0.000 0.620 506 A CB -0.594 18.207 19.000 -0.332 0.000 0.822 506 A HN 0.615 nan 8.150 nan 0.000 0.443 507 E N -0.887 119.106 120.200 -0.345 0.000 2.085 507 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 507 E C 2.055 178.395 176.600 -0.432 0.000 0.994 507 E CA 1.493 57.700 56.400 -0.322 0.000 0.801 507 E CB -0.327 29.218 29.700 -0.257 0.000 0.743 507 E HN 0.750 nan 8.360 nan 0.000 0.453 508 M N 0.769 120.093 119.600 -0.461 0.000 2.117 508 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 508 M C 2.263 178.245 176.300 -0.529 0.000 1.065 508 M CA 2.083 57.101 55.300 -0.470 0.000 1.114 508 M CB -0.303 32.050 32.600 -0.412 0.000 1.361 508 M HN 0.149 nan 8.290 nan 0.000 0.408 509 G N 0.123 108.430 108.800 -0.822 0.000 2.476 509 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 509 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 509 G C 1.233 175.746 174.900 -0.646 0.000 1.164 509 G CA 1.232 45.596 45.100 -1.226 0.000 0.768 509 G HN 0.627 nan 8.290 nan 0.000 0.560 510 E N 0.168 120.085 120.200 -0.471 0.000 2.058 510 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 510 E C 2.542 179.072 176.600 -0.116 0.000 0.997 510 E CA 1.086 57.416 56.400 -0.117 0.000 0.801 510 E CB -0.064 29.582 29.700 -0.089 0.000 0.746 510 E HN 0.323 nan 8.360 nan 0.000 0.450 511 E N 0.454 120.527 120.200 -0.211 0.000 2.072 511 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 511 E C 2.337 178.863 176.600 -0.124 0.000 0.985 511 E CA 0.592 56.880 56.400 -0.186 0.000 0.801 511 E CB -0.282 29.220 29.700 -0.329 0.000 0.750 511 E HN 0.111 nan 8.360 nan 0.000 0.452 512 V N 1.575 121.409 119.914 -0.132 0.000 2.407 512 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 512 V C 2.461 178.577 176.094 0.036 0.000 1.055 512 V CA 1.236 63.525 62.300 -0.017 0.000 1.049 512 V CB -0.462 31.359 31.823 -0.004 0.000 0.662 512 V HN 0.206 nan 8.190 nan 0.000 0.455 513 L N -0.740 120.479 121.223 -0.007 0.000 2.141 513 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 513 L C 2.516 179.538 176.870 0.254 0.000 1.094 513 L CA 1.439 56.297 54.840 0.030 0.000 0.763 513 L CB -0.535 41.351 42.059 -0.290 0.000 0.908 513 L HN 0.278 nan 8.230 nan 0.000 0.437 514 K N -0.194 120.321 120.400 0.191 0.000 2.097 514 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 514 K C 2.141 178.926 176.600 0.308 0.000 1.050 514 K CA 1.300 57.764 56.287 0.294 0.000 0.938 514 K CB -0.101 32.548 32.500 0.248 0.000 0.718 514 K HN 0.215 nan 8.250 nan 0.000 0.442 515 M N 0.213 119.897 119.600 0.139 0.000 2.149 515 M HA -0.187 4.292 4.480 -0.000 0.000 0.261 515 M C 2.045 178.599 176.300 0.423 0.000 1.064 515 M CA 1.306 56.670 55.300 0.106 0.000 1.102 515 M CB -0.141 32.356 32.600 -0.172 0.000 1.369 515 M HN -0.047 nan 8.290 nan 0.000 0.408 516 V N 0.132 120.270 119.914 0.373 0.000 2.358 516 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 516 V C 2.030 178.381 176.094 0.428 0.000 1.047 516 V CA 1.815 64.360 62.300 0.409 0.000 1.035 516 V CB -0.717 31.257 31.823 0.251 0.000 0.658 516 V HN 0.473 nan 8.190 nan 0.000 0.452 517 E N -0.232 120.202 120.200 0.390 0.000 2.031 517 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 517 E C 2.052 178.845 176.600 0.321 0.000 0.994 517 E CA 1.200 57.769 56.400 0.282 0.000 0.800 517 E CB -0.334 29.509 29.700 0.238 0.000 0.752 517 E HN 0.616 nan 8.360 nan 0.000 0.447 518 G N 0.756 109.818 108.800 0.437 0.000 2.900 518 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.223 518 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.223 518 G C 0.645 175.836 174.900 0.484 0.000 1.293 518 G CA 0.664 46.101 45.100 0.563 0.000 0.792 518 G HN 0.288 nan 8.290 nan 0.000 0.527 519 R N -0.066 120.592 120.500 0.263 0.000 3.943 519 R HA -0.309 4.031 4.340 -0.000 0.000 0.368 519 R C 0.853 177.295 176.300 0.236 0.000 0.242 519 R CA 2.361 58.545 56.100 0.139 0.000 1.197 519 R CB -1.682 28.571 30.300 -0.077 0.000 0.990 519 R HN 1.136 nan 8.270 nan 0.000 0.565 520 N N 0.159 119.007 118.700 0.246 0.000 2.502 520 N HA 0.225 4.965 4.740 -0.000 0.000 0.280 520 N C 0.407 176.096 175.510 0.297 0.000 1.223 520 N CA -0.343 52.855 53.050 0.247 0.000 0.966 520 N CB 0.683 39.274 38.487 0.173 0.000 1.203 520 N HN 0.566 nan 8.380 nan 0.000 0.565 521 E N -0.295 120.010 120.200 0.174 0.000 2.038 521 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 521 E C 1.533 178.227 176.600 0.157 0.000 1.000 521 E CA 1.713 58.136 56.400 0.040 0.000 0.803 521 E CB -0.174 29.377 29.700 -0.249 0.000 0.750 521 E HN 0.627 nan 8.360 nan 0.000 0.448 522 S N -0.795 114.991 115.700 0.143 0.000 2.382 522 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 522 S C 1.957 176.664 174.600 0.180 0.000 1.027 522 S CA 1.387 59.668 58.200 0.135 0.000 0.991 522 S CB -0.485 62.785 63.200 0.116 0.000 0.823 522 S HN 0.534 nan 8.310 nan 0.000 0.469 523 Y N 0.718 121.091 120.300 0.123 0.000 2.220 523 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 523 Y C 1.905 177.887 175.900 0.138 0.000 1.129 523 Y CA 1.685 59.857 58.100 0.119 0.000 1.161 523 Y CB -0.748 37.791 38.460 0.131 0.000 0.997 523 Y HN 0.391 nan 8.280 nan 0.000 0.522 524 F N 0.203 120.222 119.950 0.114 0.000 2.095 524 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 524 F C 1.938 177.639 175.800 -0.165 0.000 1.104 524 F CA 1.849 59.839 58.000 -0.018 0.000 1.232 524 F CB -0.458 38.555 39.000 0.022 0.000 0.987 524 F HN 0.041 nan 8.300 nan 0.000 0.475 525 L N -0.195 121.076 121.223 0.080 0.000 2.083 525 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 525 L C 2.619 179.480 176.870 -0.016 0.000 1.083 525 L CA 1.341 56.182 54.840 0.002 0.000 0.752 525 L CB -0.573 41.494 42.059 0.015 0.000 0.899 525 L HN 0.062 nan 8.230 nan 0.000 0.433 526 R N -0.263 120.189 120.500 -0.079 0.000 2.081 526 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 526 R C 2.369 178.568 176.300 -0.169 0.000 1.131 526 R CA 1.076 57.103 56.100 -0.122 0.000 0.960 526 R CB -0.125 30.083 30.300 -0.154 0.000 0.856 526 R HN 0.196 nan 8.270 nan 0.000 0.436 527 K N 0.023 120.237 120.400 -0.310 0.000 2.026 527 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 527 K C 1.980 178.465 176.600 -0.193 0.000 1.048 527 K CA 1.395 57.507 56.287 -0.293 0.000 0.929 527 K CB -0.659 31.584 32.500 -0.428 0.000 0.713 527 K HN 0.274 nan 8.250 nan 0.000 0.439 528 Y N 2.529 122.608 120.300 -0.367 0.000 2.128 528 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 528 Y C 1.696 177.553 175.900 -0.072 0.000 1.154 528 Y CA 1.952 59.927 58.100 -0.208 0.000 1.149 528 Y CB -0.548 37.752 38.460 -0.266 0.000 0.976 528 Y HN 0.203 nan 8.280 nan 0.000 0.505 529 N N -1.435 117.229 118.700 -0.060 0.000 2.244 529 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 529 N C 1.808 177.243 175.510 -0.125 0.000 1.016 529 N CA 0.995 53.972 53.050 -0.122 0.000 0.866 529 N CB -0.388 38.092 38.487 -0.012 0.000 0.980 529 N HN 0.539 nan 8.380 nan 0.000 0.430 530 H N 0.232 119.173 119.070 -0.215 0.000 2.357 530 H HA -0.047 4.508 4.556 -0.000 0.000 0.301 530 H C 1.931 177.103 175.328 -0.260 0.000 1.082 530 H CA 0.868 56.787 56.048 -0.214 0.000 1.342 530 H CB 0.227 29.873 29.762 -0.193 0.000 1.389 530 H HN -0.010 nan 8.280 nan 0.000 0.511 531 V N 1.481 121.243 119.914 -0.254 0.000 2.287 531 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 531 V C 2.380 178.210 176.094 -0.439 0.000 1.053 531 V CA 1.767 63.823 62.300 -0.406 0.000 1.027 531 V CB -0.354 31.207 31.823 -0.436 0.000 0.646 531 V HN 0.406 nan 8.190 nan 0.000 0.447 532 K N 0.637 120.770 120.400 -0.446 0.000 2.063 532 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 532 K C 2.279 178.713 176.600 -0.277 0.000 1.048 532 K CA 1.780 57.844 56.287 -0.372 0.000 0.928 532 K CB -1.092 31.189 32.500 -0.364 0.000 0.713 532 K HN 0.498 nan 8.250 nan 0.000 0.442 533 A N 1.391 124.076 122.820 -0.224 0.000 1.902 533 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 533 A C 2.395 179.865 177.584 -0.191 0.000 1.181 533 A CA 1.262 53.185 52.037 -0.189 0.000 0.623 533 A CB -0.654 18.284 19.000 -0.102 0.000 0.818 533 A HN 0.201 nan 8.150 nan 0.000 0.443 534 L N -0.870 120.235 121.223 -0.196 0.000 2.093 534 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 534 L C 2.858 179.607 176.870 -0.201 0.000 1.085 534 L CA 1.442 56.155 54.840 -0.213 0.000 0.755 534 L CB -0.632 41.248 42.059 -0.298 0.000 0.904 534 L HN 0.475 nan 8.230 nan 0.000 0.435 535 Q N -0.201 119.458 119.800 -0.235 0.000 2.061 535 Q HA -0.274 4.065 4.340 -0.000 0.000 0.204 535 Q C 2.276 178.229 176.000 -0.079 0.000 0.984 535 Q CA 1.709 57.416 55.803 -0.161 0.000 0.846 535 Q CB -0.203 28.423 28.738 -0.187 0.000 0.902 535 Q HN 0.580 nan 8.270 nan 0.000 0.421 536 Q N 0.402 120.062 119.800 -0.234 0.000 2.084 536 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 536 Q C 2.125 178.051 176.000 -0.123 0.000 0.978 536 Q CA 1.247 56.780 55.803 -0.449 0.000 0.844 536 Q CB -0.078 28.166 28.738 -0.824 0.000 0.898 536 Q HN 0.447 nan 8.270 nan 0.000 0.426 537 Q N 0.030 119.757 119.800 -0.121 0.000 2.124 537 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 537 Q C 2.123 178.154 176.000 0.052 0.000 0.977 537 Q CA 1.200 56.976 55.803 -0.044 0.000 0.850 537 Q CB -0.079 28.602 28.738 -0.095 0.000 0.901 537 Q HN 0.477 nan 8.270 nan 0.000 0.429 538 M N -0.445 119.169 119.600 0.022 0.000 2.132 538 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 538 M C 2.051 178.399 176.300 0.081 0.000 1.065 538 M CA 1.299 56.615 55.300 0.027 0.000 1.122 538 M CB -0.389 32.204 32.600 -0.011 0.000 1.365 538 M HN 0.180 nan 8.290 nan 0.000 0.411 539 F N 0.448 120.399 119.950 0.003 0.000 2.120 539 F HA -0.325 4.202 4.527 -0.001 0.000 0.300 539 F C 2.363 178.186 175.800 0.038 0.000 1.095 539 F CA 1.865 59.895 58.000 0.049 0.000 1.249 539 F CB -0.567 38.543 39.000 0.182 0.000 0.995 539 F HN 0.109 nan 8.300 nan 0.000 0.480 540 Y N 0.728 121.052 120.300 0.039 0.000 2.181 540 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 540 Y C 2.172 177.965 175.900 -0.178 0.000 1.146 540 Y CA 2.037 60.087 58.100 -0.084 0.000 1.164 540 Y CB -0.525 37.915 38.460 -0.032 0.000 0.982 540 Y HN 0.131 nan 8.280 nan 0.000 0.515 541 I N 0.199 120.705 120.570 -0.106 0.000 2.179 541 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 541 I C 2.042 177.958 176.117 -0.334 0.000 1.088 541 I CA 2.032 63.195 61.300 -0.228 0.000 1.357 541 I CB -0.571 37.370 38.000 -0.099 0.000 1.051 541 I HN 0.232 nan 8.210 nan 0.000 0.409 542 D N 0.216 120.437 120.400 -0.298 0.000 2.263 542 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 542 D C 2.095 178.159 176.300 -0.393 0.000 0.971 542 D CA 1.078 54.888 54.000 -0.316 0.000 0.867 542 D CB 0.183 40.840 40.800 -0.239 0.000 0.929 542 D HN 0.228 nan 8.370 nan 0.000 0.492 543 Q N -1.372 118.111 119.800 -0.528 0.000 2.396 543 Q HA 0.091 4.431 4.340 -0.000 0.000 0.209 543 Q C 1.833 177.579 176.000 -0.423 0.000 0.906 543 Q CA 1.061 56.558 55.803 -0.509 0.000 0.927 543 Q CB 0.699 29.038 28.738 -0.665 0.000 1.069 543 Q HN 0.499 nan 8.270 nan 0.000 0.523 544 T N -3.941 110.313 114.554 -0.500 0.000 2.978 544 T HA 0.240 4.590 4.350 -0.000 0.000 0.248 544 T C 0.999 175.508 174.700 -0.319 0.000 1.018 544 T CA -0.189 61.636 62.100 -0.457 0.000 1.026 544 T CB 0.326 68.751 68.868 -0.738 0.000 1.032 544 T HN -0.125 nan 8.240 nan 0.000 0.485 545 S N 2.787 118.295 115.700 -0.321 0.000 2.578 545 S HA 0.515 4.985 4.470 -0.000 0.000 0.283 545 S C 0.132 174.593 174.600 -0.231 0.000 1.195 545 S CA -0.470 57.575 58.200 -0.258 0.000 1.050 545 S CB 0.902 63.921 63.200 -0.302 0.000 1.012 545 S HN 0.580 nan 8.310 nan 0.000 0.511 546 N N 1.772 120.384 118.700 -0.147 0.000 2.714 546 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 546 N C -0.780 174.698 175.510 -0.054 0.000 1.024 546 N CA 0.297 53.309 53.050 -0.062 0.000 0.726 546 N CB -0.756 37.671 38.487 -0.100 0.000 0.908 546 N HN 0.461 nan 8.380 nan 0.000 0.542 547 Q N 0.695 120.455 119.800 -0.066 0.000 3.181 547 Q HA 0.126 4.466 4.340 -0.000 0.000 0.293 547 Q C 0.199 176.171 176.000 -0.047 0.000 1.406 547 Q CA -0.152 55.605 55.803 -0.076 0.000 1.026 547 Q CB -0.770 27.908 28.738 -0.099 0.000 1.630 547 Q HN 0.760 nan 8.270 nan 0.000 0.553 548 N N -1.092 117.599 118.700 -0.015 0.000 2.445 548 N HA 0.229 4.969 4.740 -0.000 0.000 0.264 548 N C -2.107 173.326 175.510 -0.129 0.000 1.227 548 N CA -1.287 51.756 53.050 -0.011 0.000 0.963 548 N CB 0.517 39.065 38.487 0.101 0.000 1.188 548 N HN -0.143 nan 8.380 nan 0.000 0.491 549 P HA 0.031 nan 4.420 nan 0.000 0.242 549 P C -0.349 176.561 177.300 -0.650 0.000 1.197 549 P CA 0.943 63.691 63.100 -0.587 0.000 0.765 549 P CB -0.029 31.126 31.700 -0.908 0.000 0.936 550 Y N -1.194 119.118 120.300 0.019 0.000 2.569 550 Y HA 0.280 4.829 4.550 -0.000 0.000 0.278 550 Y C 0.791 176.708 175.900 0.028 0.000 1.130 550 Y CA 0.163 58.275 58.100 0.020 0.000 1.280 550 Y CB -0.345 38.128 38.460 0.022 0.000 1.379 550 Y HN -0.256 nan 8.280 nan 0.000 0.508 551 Q N 1.502 121.416 119.800 0.190 0.000 3.064 551 Q HA 0.309 4.649 4.340 -0.000 0.000 0.258 551 Q C -2.843 173.211 176.000 0.090 0.000 0.972 551 Q CA -2.151 53.729 55.803 0.129 0.000 0.761 551 Q CB 1.295 30.124 28.738 0.152 0.000 1.281 551 Q HN 0.081 nan 8.270 nan 0.000 0.455 552 P HA 0.360 nan 4.420 nan 0.000 0.272 552 P C 0.440 177.712 177.300 -0.047 0.000 1.223 552 P CA 0.696 63.785 63.100 -0.018 0.000 0.784 552 P CB 1.300 32.961 31.700 -0.065 0.000 0.923 553 G N 0.283 109.023 108.800 -0.101 0.000 2.526 553 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.250 553 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.250 553 G C -1.575 173.175 174.900 -0.249 0.000 1.289 553 G CA -0.437 44.551 45.100 -0.187 0.000 0.947 553 G HN 0.500 nan 8.290 nan 0.000 0.517 554 V N 1.700 121.421 119.914 -0.322 0.000 2.445 554 V HA 0.519 4.639 4.120 -0.000 0.000 0.283 554 V C -0.547 175.390 176.094 -0.262 0.000 1.014 554 V CA -1.068 60.914 62.300 -0.529 0.000 0.852 554 V CB 1.477 32.825 31.823 -0.792 0.000 1.021 554 V HN 0.703 nan 8.190 nan 0.000 0.435 555 K N 2.049 122.376 120.400 -0.122 0.000 2.138 555 K HA 0.836 5.155 4.320 -0.000 0.000 0.263 555 K C -0.225 176.390 176.600 0.025 0.000 0.965 555 K CA -0.448 55.758 56.287 -0.135 0.000 0.868 555 K CB 2.394 34.662 32.500 -0.387 0.000 1.083 555 K HN 0.640 nan 8.250 nan 0.000 0.443 556 T N -0.968 113.632 114.554 0.077 0.000 2.853 556 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 556 T C -1.067 173.736 174.700 0.171 0.000 1.307 556 T CA 0.220 62.438 62.100 0.195 0.000 1.019 556 T CB 0.867 69.944 68.868 0.347 0.000 1.264 556 T HN 0.674 nan 8.240 nan 0.000 0.497 557 A N 1.619 124.570 122.820 0.218 0.000 2.640 557 A HA -0.168 4.151 4.320 -0.000 0.000 0.300 557 A C 1.329 178.999 177.584 0.144 0.000 1.499 557 A CA 2.135 54.293 52.037 0.201 0.000 0.759 557 A CB -2.640 16.448 19.000 0.146 0.000 1.048 557 A HN 1.634 nan 8.150 nan 0.000 0.450 558 T N -2.942 111.711 114.554 0.165 0.000 3.043 558 T HA 0.037 4.386 4.350 -0.000 0.000 0.263 558 T C 1.638 176.424 174.700 0.143 0.000 1.094 558 T CA 1.187 63.382 62.100 0.157 0.000 1.127 558 T CB -0.045 68.962 68.868 0.231 0.000 0.905 558 T HN 0.691 nan 8.240 nan 0.000 0.490 559 R N 0.286 120.874 120.500 0.146 0.000 2.075 559 R HA 0.127 4.467 4.340 -0.000 0.000 0.226 559 R C 1.619 177.983 176.300 0.107 0.000 1.114 559 R CA 1.159 57.331 56.100 0.121 0.000 0.972 559 R CB 0.110 30.480 30.300 0.117 0.000 0.869 559 R HN 0.369 nan 8.270 nan 0.000 0.437 560 V N -0.704 119.277 119.914 0.112 0.000 3.102 560 V HA 0.049 4.169 4.120 -0.000 0.000 0.225 560 V C 1.928 178.075 176.094 0.088 0.000 1.301 560 V CA 0.185 62.545 62.300 0.100 0.000 1.308 560 V CB -0.007 31.879 31.823 0.104 0.000 1.129 560 V HN 0.141 nan 8.190 nan 0.000 0.502 561 I N 0.764 121.382 120.570 0.079 0.000 2.179 561 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 561 I C 2.519 178.660 176.117 0.040 0.000 1.088 561 I CA 1.759 63.094 61.300 0.057 0.000 1.357 561 I CB -0.200 37.802 38.000 0.003 0.000 1.051 561 I HN 0.255 nan 8.210 nan 0.000 0.409 562 K N 1.176 121.594 120.400 0.030 0.000 2.031 562 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 562 K C -0.728 175.891 176.600 0.032 0.000 1.049 562 K CA 1.372 57.661 56.287 0.004 0.000 0.939 562 K CB -1.304 31.204 32.500 0.013 0.000 0.717 562 K HN 0.077 nan 8.250 nan 0.000 0.438 563 P HA -0.162 nan 4.420 nan 0.000 0.215 563 P C 1.309 178.665 177.300 0.093 0.000 1.157 563 P CA 1.015 64.162 63.100 0.077 0.000 0.868 563 P CB -0.051 31.700 31.700 0.084 0.000 0.788 564 L N -0.571 120.712 121.223 0.101 0.000 1.989 564 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 564 L C 2.251 179.202 176.870 0.134 0.000 1.071 564 L CA 1.906 56.827 54.840 0.135 0.000 0.749 564 L CB -1.306 40.833 42.059 0.134 0.000 0.890 564 L HN -0.141 nan 8.230 nan 0.000 0.431 565 I N -0.166 120.448 120.570 0.073 0.000 2.163 565 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 565 I C 2.092 178.255 176.117 0.076 0.000 1.085 565 I CA 1.610 62.920 61.300 0.017 0.000 1.347 565 I CB -0.609 37.308 38.000 -0.138 0.000 1.044 565 I HN 0.349 nan 8.210 nan 0.000 0.408 566 D N 0.489 120.931 120.400 0.071 0.000 2.117 566 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 566 D C 2.378 178.797 176.300 0.198 0.000 0.982 566 D CA 1.145 55.215 54.000 0.116 0.000 0.828 566 D CB -0.201 40.644 40.800 0.075 0.000 0.967 566 D HN 0.280 nan 8.370 nan 0.000 0.464 567 R N -0.025 120.573 120.500 0.163 0.000 2.115 567 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 567 R C 2.195 178.613 176.300 0.197 0.000 1.100 567 R CA 1.077 57.272 56.100 0.159 0.000 0.980 567 R CB -0.294 30.087 30.300 0.135 0.000 0.875 567 R HN 0.129 nan 8.270 nan 0.000 0.445 568 T N 1.193 115.895 114.554 0.247 0.000 2.777 568 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 568 T C 1.371 176.252 174.700 0.302 0.000 1.040 568 T CA 1.228 63.515 62.100 0.312 0.000 1.141 568 T CB -0.321 68.724 68.868 0.295 0.000 0.868 568 T HN 0.176 nan 8.240 nan 0.000 0.444 569 F N 2.523 122.546 119.950 0.122 0.000 2.069 569 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 569 F C 2.487 178.363 175.800 0.127 0.000 1.113 569 F CA 1.278 59.338 58.000 0.099 0.000 1.214 569 F CB -0.809 38.206 39.000 0.025 0.000 0.978 569 F HN 0.143 nan 8.300 nan 0.000 0.474 570 A N -0.492 122.364 122.820 0.060 0.000 1.940 570 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 570 A C 2.174 179.667 177.584 -0.152 0.000 1.176 570 A CA 2.382 54.380 52.037 -0.065 0.000 0.631 570 A CB -1.456 17.583 19.000 0.065 0.000 0.814 570 A HN 0.505 nan 8.150 nan 0.000 0.446 571 T N -0.992 113.496 114.554 -0.109 0.000 2.701 571 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 571 T C 1.860 176.268 174.700 -0.487 0.000 1.040 571 T CA 1.404 63.287 62.100 -0.361 0.000 1.147 571 T CB -0.579 68.156 68.868 -0.223 0.000 0.865 571 T HN 0.174 nan 8.240 nan 0.000 0.426 572 V N 1.460 121.395 119.914 0.034 0.000 2.490 572 V HA -0.130 3.989 4.120 -0.000 0.000 0.250 572 V C 2.452 178.695 176.094 0.248 0.000 1.061 572 V CA 1.375 63.864 62.300 0.316 0.000 1.064 572 V CB -0.444 31.749 31.823 0.617 0.000 0.670 572 V HN 0.334 nan 8.190 nan 0.000 0.461 573 V N 0.144 120.072 119.914 0.022 0.000 2.358 573 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 573 V C 2.432 178.537 176.094 0.018 0.000 1.047 573 V CA 2.471 64.776 62.300 0.008 0.000 1.035 573 V CB -0.755 30.904 31.823 -0.273 0.000 0.658 573 V HN 0.611 nan 8.190 nan 0.000 0.452 574 K N -0.347 119.983 120.400 -0.118 0.000 2.032 574 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 574 K C 2.115 178.727 176.600 0.021 0.000 1.048 574 K CA 1.987 58.205 56.287 -0.115 0.000 0.927 574 K CB -0.249 32.093 32.500 -0.263 0.000 0.712 574 K HN 0.360 nan 8.250 nan 0.000 0.441 575 F N 0.258 120.220 119.950 0.019 0.000 2.146 575 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 575 F C 2.213 178.012 175.800 -0.002 0.000 1.096 575 F CA 0.584 58.575 58.000 -0.014 0.000 1.275 575 F CB -1.136 37.856 39.000 -0.013 0.000 1.008 575 F HN 0.049 nan 8.300 nan 0.000 0.480 576 F N 1.395 121.393 119.950 0.080 0.000 2.102 576 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 576 F C 2.230 178.047 175.800 0.029 0.000 1.105 576 F CA 1.607 59.579 58.000 -0.046 0.000 1.239 576 F CB -0.457 38.259 39.000 -0.474 0.000 0.991 576 F HN -0.137 nan 8.300 nan 0.000 0.474 577 N N 0.454 119.257 118.700 0.172 0.000 2.104 577 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 577 N C 1.781 177.239 175.510 -0.086 0.000 1.024 577 N CA 1.612 54.675 53.050 0.022 0.000 0.853 577 N CB -0.536 37.951 38.487 -0.001 0.000 1.008 577 N HN 0.514 nan 8.380 nan 0.000 0.424 578 Q N 0.481 120.253 119.800 -0.047 0.000 2.046 578 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 578 Q C 2.046 177.937 176.000 -0.182 0.000 0.975 578 Q CA 1.251 57.004 55.803 -0.082 0.000 0.836 578 Q CB -0.053 28.677 28.738 -0.013 0.000 0.896 578 Q HN 0.310 nan 8.270 nan 0.000 0.428 579 K N 0.017 120.261 120.400 -0.260 0.000 2.057 579 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 579 K C 0.865 177.038 176.600 -0.712 0.000 1.049 579 K CA 1.157 57.130 56.287 -0.523 0.000 0.931 579 K CB 0.096 32.189 32.500 -0.678 0.000 0.714 579 K HN 0.097 nan 8.250 nan 0.000 0.440 580 F N 0.742 120.405 119.950 -0.480 0.000 2.641 580 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 580 F C 0.295 175.920 175.800 -0.291 0.000 1.098 580 F CA -0.153 57.570 58.000 -0.462 0.000 1.318 580 F CB -0.339 38.179 39.000 -0.803 0.000 1.035 580 F HN 0.181 nan 8.300 nan 0.000 0.551 581 N N 0.573 119.190 118.700 -0.138 0.000 2.710 581 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 581 N C -0.093 175.311 175.510 -0.176 0.000 1.059 581 N CA 0.042 53.011 53.050 -0.136 0.000 0.720 581 N CB -0.529 37.915 38.487 -0.072 0.000 0.983 581 N HN 0.325 nan 8.380 nan 0.000 0.544 582 A N -0.085 122.624 122.820 -0.185 0.000 2.261 582 A HA 0.605 4.925 4.320 -0.000 0.000 0.323 582 A C -0.283 177.076 177.584 -0.376 0.000 1.107 582 A CA -0.272 51.694 52.037 -0.118 0.000 0.883 582 A CB 0.576 19.644 19.000 0.114 0.000 1.251 582 A HN 0.577 nan 8.150 nan 0.000 0.502 583 H N -0.337 118.779 119.070 0.076 0.000 2.779 583 H HA 0.345 4.901 4.556 -0.000 0.000 0.230 583 H C -0.807 174.550 175.328 0.049 0.000 1.365 583 H CA -0.339 55.743 56.048 0.058 0.000 1.086 583 H CB -0.033 29.758 29.762 0.048 0.000 2.038 583 H HN 0.385 nan 8.280 nan 0.000 0.558 584 L N 0.946 122.216 121.223 0.078 0.000 2.456 584 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 584 L C 0.684 177.615 176.870 0.103 0.000 1.189 584 L CA 0.064 54.892 54.840 -0.020 0.000 0.846 584 L CB 0.485 42.325 42.059 -0.365 0.000 1.111 584 L HN 0.427 nan 8.230 nan 0.000 0.475 585 D N 1.912 122.450 120.400 0.229 0.000 2.348 585 D HA 0.171 4.811 4.640 -0.000 0.000 0.253 585 D C 0.380 176.870 176.300 0.317 0.000 1.161 585 D CA -0.035 54.116 54.000 0.252 0.000 0.876 585 D CB 1.806 42.759 40.800 0.255 0.000 1.160 585 D HN 0.578 nan 8.370 nan 0.000 0.459 586 A N 3.200 126.141 122.820 0.201 0.000 2.308 586 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 586 A C 1.002 178.784 177.584 0.329 0.000 1.216 586 A CA 0.130 52.263 52.037 0.159 0.000 0.864 586 A CB -0.446 18.568 19.000 0.023 0.000 0.902 586 A HN 0.622 nan 8.150 nan 0.000 0.499 587 T N -1.792 112.931 114.554 0.282 0.000 2.926 587 T HA 0.291 4.641 4.350 -0.000 0.000 0.307 587 T C 0.975 175.805 174.700 0.217 0.000 1.059 587 T CA 0.654 62.875 62.100 0.203 0.000 1.122 587 T CB 1.039 69.966 68.868 0.098 0.000 0.972 587 T HN 0.400 nan 8.240 nan 0.000 0.545 588 T N -1.922 112.703 114.554 0.119 0.000 3.001 588 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 588 T C -0.064 174.602 174.700 -0.056 0.000 1.040 588 T CA -0.295 61.811 62.100 0.010 0.000 0.985 588 T CB 0.200 69.110 68.868 0.071 0.000 1.011 588 T HN 0.604 nan 8.240 nan 0.000 0.509 589 D N 1.073 121.466 120.400 -0.012 0.000 2.362 589 D HA 0.287 4.927 4.640 -0.000 0.000 0.247 589 D C -1.263 175.025 176.300 -0.021 0.000 1.050 589 D CA -0.634 53.367 54.000 0.003 0.000 0.839 589 D CB 1.644 42.468 40.800 0.041 0.000 1.283 589 D HN 0.224 nan 8.370 nan 0.000 0.477 590 Y N 2.274 122.488 120.300 -0.144 0.000 2.526 590 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 590 Y C -0.496 175.134 175.900 -0.451 0.000 1.156 590 Y CA -0.024 57.903 58.100 -0.288 0.000 1.419 590 Y CB 0.519 38.775 38.460 -0.339 0.000 1.250 590 Y HN 0.238 nan 8.280 nan 0.000 0.540 591 M N 10.367 129.269 119.600 -1.163 0.000 2.165 591 M HA 0.401 4.881 4.480 -0.000 0.000 0.283 591 M C -2.393 173.170 176.300 -1.229 0.000 0.978 591 M CA -2.612 52.061 55.300 -1.045 0.000 0.948 591 M CB 1.727 34.066 32.600 -0.436 0.000 1.599 591 M HN 0.376 nan 8.290 nan 0.000 0.450 592 P HA 0.056 nan 4.420 nan 0.000 0.227 592 P C -0.374 176.622 177.300 -0.507 0.000 1.161 592 P CA 0.942 63.554 63.100 -0.813 0.000 0.788 592 P CB 0.038 31.386 31.700 -0.587 0.000 0.822 593 H N 0.629 119.566 119.070 -0.221 0.000 2.481 593 H HA 0.383 4.939 4.556 -0.001 0.000 0.339 593 H C 0.530 175.770 175.328 -0.146 0.000 1.131 593 H CA -0.158 55.809 56.048 -0.134 0.000 1.301 593 H CB 1.231 30.940 29.762 -0.088 0.000 1.476 593 H HN -0.001 nan 8.280 nan 0.000 0.529 594 K N 1.669 122.074 120.400 0.008 0.000 2.156 594 K HA 0.370 4.690 4.320 -0.000 0.000 0.250 594 K C 0.154 176.746 176.600 -0.013 0.000 0.955 594 K CA -0.778 55.494 56.287 -0.024 0.000 0.855 594 K CB 2.387 34.873 32.500 -0.023 0.000 1.101 594 K HN 0.354 nan 8.250 nan 0.000 0.434 606 P HA 0.275 nan 4.420 nan 0.000 0.276 606 P C -0.396 176.906 177.300 0.004 0.000 1.235 606 P CA -0.245 62.857 63.100 0.004 0.000 0.772 606 P CB 0.922 32.633 31.700 0.018 0.000 0.871 607 L N 2.530 123.752 121.223 -0.003 0.000 2.467 607 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 607 L C 1.097 177.992 176.870 0.042 0.000 1.205 607 L CA 0.301 55.151 54.840 0.016 0.000 0.828 607 L CB -0.045 42.026 42.059 0.019 0.000 1.101 607 L HN 0.398 nan 8.230 nan 0.000 0.479 608 Q N 1.034 120.873 119.800 0.065 0.000 2.423 608 Q HA 0.589 4.929 4.340 -0.000 0.000 0.278 608 Q C -1.498 174.569 176.000 0.111 0.000 1.097 608 Q CA -0.809 55.047 55.803 0.088 0.000 0.809 608 Q CB 3.183 31.963 28.738 0.069 0.000 1.391 608 Q HN 0.298 nan 8.270 nan 0.000 0.428 609 V N 2.481 122.479 119.914 0.141 0.000 2.444 609 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 609 V C -0.797 175.314 176.094 0.028 0.000 1.022 609 V CA -0.695 61.679 62.300 0.123 0.000 0.850 609 V CB 1.534 33.504 31.823 0.245 0.000 0.992 609 V HN 0.543 nan 8.190 nan 0.000 0.426 610 K N 3.669 124.068 120.400 -0.002 0.000 2.545 610 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 610 K C 0.422 176.988 176.600 -0.057 0.000 0.948 610 K CA 0.238 56.503 56.287 -0.038 0.000 0.827 610 K CB 1.794 34.283 32.500 -0.019 0.000 1.128 610 K HN 0.918 nan 8.250 nan 0.000 0.429 611 A N 3.324 126.095 122.820 -0.083 0.000 5.395 611 A HA -0.347 3.973 4.320 -0.000 0.000 0.324 611 A C 0.717 178.256 177.584 -0.075 0.000 1.813 611 A CA 1.759 53.745 52.037 -0.085 0.000 0.714 611 A CB -1.433 17.517 19.000 -0.084 0.000 1.374 611 A HN 0.905 nan 8.150 nan 0.000 0.390 612 N N 1.233 119.888 118.700 -0.075 0.000 2.322 612 N HA 0.149 4.889 4.740 -0.000 0.000 0.216 612 N C 0.188 175.642 175.510 -0.093 0.000 1.144 612 N CA 0.509 53.507 53.050 -0.088 0.000 0.830 612 N CB -0.193 38.247 38.487 -0.078 0.000 1.034 612 N HN 0.658 nan 8.380 nan 0.000 0.484 613 R N -0.204 120.254 120.500 -0.069 0.000 2.474 613 R HA 0.575 4.915 4.340 -0.000 0.000 0.295 613 R C -0.946 175.329 176.300 -0.042 0.000 0.980 613 R CA -0.778 55.288 56.100 -0.056 0.000 0.934 613 R CB 2.179 32.458 30.300 -0.034 0.000 1.101 613 R HN -0.104 nan 8.270 nan 0.000 0.469 614 V N 5.196 125.078 119.914 -0.053 0.000 2.407 614 V HA 0.405 4.524 4.120 -0.000 0.000 0.291 614 V C -0.741 175.366 176.094 0.022 0.000 1.018 614 V CA -0.791 61.489 62.300 -0.033 0.000 0.842 614 V CB 1.240 32.955 31.823 -0.180 0.000 0.996 614 V HN 0.555 nan 8.190 nan 0.000 0.426 615 L N 3.546 124.802 121.223 0.056 0.000 2.376 615 L HA 0.802 5.142 4.340 -0.000 0.000 0.258 615 L C -0.725 176.190 176.870 0.075 0.000 1.013 615 L CA -0.771 54.124 54.840 0.092 0.000 0.822 615 L CB 1.921 44.028 42.059 0.079 0.000 1.388 615 L HN 0.384 nan 8.230 nan 0.000 0.413 616 I N 1.223 121.842 120.570 0.082 0.000 2.342 616 I HA 0.277 4.446 4.170 -0.000 0.000 0.291 616 I C 0.366 176.507 176.117 0.040 0.000 1.010 616 I CA -0.293 61.017 61.300 0.018 0.000 1.308 616 I CB 1.447 39.402 38.000 -0.074 0.000 1.400 616 I HN 0.694 nan 8.210 nan 0.000 0.488 617 S N 7.432 123.150 115.700 0.030 0.000 2.626 617 S HA 0.054 4.524 4.470 -0.000 0.000 0.303 617 S C -1.858 172.763 174.600 0.035 0.000 1.256 617 S CA -0.776 57.446 58.200 0.037 0.000 1.069 617 S CB -0.220 63.000 63.200 0.033 0.000 0.807 617 S HN 0.424 nan 8.310 nan 0.000 0.500 633 I N 3.117 123.717 120.570 0.049 0.000 2.436 633 I HA 0.310 4.479 4.170 -0.000 0.000 0.289 633 I C -0.493 175.613 176.117 -0.018 0.000 1.010 633 I CA -0.533 60.773 61.300 0.010 0.000 1.098 633 I CB 1.873 39.875 38.000 0.002 0.000 1.266 633 I HN 0.441 nan 8.210 nan 0.000 0.434 634 E N 7.665 127.813 120.200 -0.087 0.000 2.114 634 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 634 E C -1.169 175.324 176.600 -0.179 0.000 0.896 634 E CA -0.626 55.589 56.400 -0.309 0.000 0.750 634 E CB 1.116 30.596 29.700 -0.368 0.000 1.121 634 E HN 0.528 nan 8.360 nan 0.000 0.413 635 L N 3.358 124.471 121.223 -0.183 0.000 2.453 635 L HA 0.090 4.430 4.340 -0.000 0.000 0.261 635 L C 1.494 178.445 176.870 0.134 0.000 1.179 635 L CA -0.477 54.394 54.840 0.052 0.000 0.813 635 L CB 0.502 42.565 42.059 0.007 0.000 1.110 635 L HN 0.687 nan 8.230 nan 0.000 0.466 636 D N -0.081 120.543 120.400 0.375 0.000 2.378 636 D HA 0.046 4.686 4.640 -0.000 0.000 0.222 636 D C 0.267 176.615 176.300 0.080 0.000 0.980 636 D CA 0.739 54.834 54.000 0.157 0.000 0.907 636 D CB 0.262 41.130 40.800 0.113 0.000 0.899 636 D HN 0.503 nan 8.370 nan 0.000 0.527 637 A N -0.600 122.264 122.820 0.072 0.000 2.581 637 A HA 0.561 4.880 4.320 -0.000 0.000 0.290 637 A C -1.133 176.293 177.584 -0.263 0.000 1.119 637 A CA -0.945 50.980 52.037 -0.185 0.000 0.670 637 A CB 0.495 19.256 19.000 -0.397 0.000 1.280 637 A HN 0.079 nan 8.150 nan 0.000 0.425 638 I N 1.085 121.483 120.570 -0.286 0.000 2.471 638 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 638 I C -0.976 174.915 176.117 -0.376 0.000 1.079 638 I CA 0.363 61.550 61.300 -0.189 0.000 1.398 638 I CB 0.102 38.048 38.000 -0.090 0.000 1.403 638 I HN 0.533 nan 8.210 nan 0.000 0.530 639 Y N 6.201 126.502 120.300 0.001 0.000 2.536 639 Y HA 0.437 4.987 4.550 -0.000 0.000 0.347 639 Y C -2.364 173.537 175.900 0.002 0.000 1.000 639 Y CA -2.908 55.193 58.100 0.002 0.000 1.051 639 Y CB 1.382 39.838 38.460 -0.007 0.000 1.259 639 Y HN 0.384 nan 8.280 nan 0.000 0.468 640 P HA 0.144 nan 4.420 nan 0.000 0.271 640 P C -0.119 177.234 177.300 0.088 0.000 1.226 640 P CA -0.116 63.043 63.100 0.097 0.000 0.765 640 P CB 0.635 32.378 31.700 0.072 0.000 0.835 641 G N 2.701 111.537 108.800 0.059 0.000 2.395 641 G HA2 0.145 4.104 3.960 -0.000 0.000 0.283 641 G HA3 0.145 4.104 3.960 -0.000 0.000 0.283 641 G C 0.489 175.396 174.900 0.012 0.000 1.178 641 G CA -0.369 44.749 45.100 0.030 0.000 0.837 641 G HN 0.361 nan 8.290 nan 0.000 0.518 642 E N 0.709 120.905 120.200 -0.006 0.000 2.094 642 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 642 E C 0.856 177.445 176.600 -0.018 0.000 0.950 642 E CA 0.687 57.080 56.400 -0.011 0.000 0.842 642 E CB 0.299 29.988 29.700 -0.019 0.000 0.816 642 E HN 0.717 nan 8.360 nan 0.000 0.465 643 N N -0.089 118.594 118.700 -0.029 0.000 3.179 643 N HA 0.241 4.980 4.740 -0.000 0.000 0.250 643 N C -1.508 173.968 175.510 -0.057 0.000 1.507 643 N CA -0.520 52.507 53.050 -0.038 0.000 0.883 643 N CB 1.080 39.544 38.487 -0.038 0.000 1.435 643 N HN -0.080 nan 8.380 nan 0.000 0.532 644 I N 0.036 120.559 120.570 -0.079 0.000 2.545 644 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 644 I C -0.754 175.274 176.117 -0.148 0.000 1.040 644 I CA -0.348 60.874 61.300 -0.130 0.000 1.068 644 I CB 2.177 40.081 38.000 -0.159 0.000 1.251 644 I HN 0.407 nan 8.210 nan 0.000 0.424 645 Q N 6.036 125.731 119.800 -0.175 0.000 2.337 645 Q HA 0.721 5.061 4.340 -0.000 0.000 0.270 645 Q C -1.391 174.477 176.000 -0.219 0.000 1.043 645 Q CA -0.533 55.177 55.803 -0.154 0.000 0.794 645 Q CB 3.258 31.944 28.738 -0.086 0.000 1.281 645 Q HN 0.490 nan 8.270 nan 0.000 0.446 646 I N 1.771 122.224 120.570 -0.195 0.000 2.686 646 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 646 I C -0.625 175.453 176.117 -0.065 0.000 1.114 646 I CA -0.715 60.473 61.300 -0.186 0.000 1.038 646 I CB 2.167 39.988 38.000 -0.299 0.000 1.238 646 I HN 0.551 nan 8.210 nan 0.000 0.420 682 A N 1.074 123.859 122.820 -0.058 0.000 2.456 682 A HA 0.854 5.174 4.320 -0.000 0.000 0.288 682 A C 0.255 177.817 177.584 -0.037 0.000 1.042 682 A CA -0.215 51.797 52.037 -0.042 0.000 0.738 682 A CB 0.911 19.886 19.000 -0.041 0.000 1.266 682 A HN 1.951 nan 8.150 nan 0.000 0.407 683 G N 0.280 109.064 108.800 -0.026 0.000 2.491 683 G HA2 0.465 4.425 3.960 -0.000 0.000 0.242 683 G HA3 0.465 4.425 3.960 -0.000 0.000 0.242 683 G C 0.272 175.164 174.900 -0.014 0.000 1.266 683 G CA -0.285 44.803 45.100 -0.020 0.000 0.844 683 G HN 0.758 nan 8.290 nan 0.000 0.571 684 L N 0.783 122.000 121.223 -0.010 0.000 2.766 684 L HA 0.154 4.494 4.340 -0.000 0.000 0.242 684 L C 0.935 177.808 176.870 0.005 0.000 1.136 684 L CA -0.163 54.676 54.840 -0.002 0.000 0.933 684 L CB 0.115 42.174 42.059 0.001 0.000 1.241 684 L HN 0.502 nan 8.230 nan 0.000 0.522 685 Q N 0.488 120.290 119.800 0.003 0.000 2.461 685 Q HA -0.275 4.064 4.340 -0.000 0.000 0.273 685 Q C -0.058 175.949 176.000 0.011 0.000 1.163 685 Q CA 0.778 56.584 55.803 0.006 0.000 0.929 685 Q CB -1.789 26.952 28.738 0.006 0.000 1.334 685 Q HN 0.585 nan 8.270 nan 0.000 0.499 686 K N -3.732 116.676 120.400 0.014 0.000 3.281 686 K HA -0.190 4.130 4.320 -0.000 0.000 0.295 686 K C 0.349 176.965 176.600 0.027 0.000 1.233 686 K CA 1.138 57.438 56.287 0.022 0.000 0.866 686 K CB -2.222 30.291 32.500 0.020 0.000 1.265 686 K HN 0.629 nan 8.250 nan 0.000 0.482 687 A N 1.524 124.360 122.820 0.026 0.000 2.462 687 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 687 A C -2.009 175.600 177.584 0.041 0.000 1.076 687 A CA -0.766 51.289 52.037 0.030 0.000 0.773 687 A CB -0.041 18.976 19.000 0.028 0.000 1.010 687 A HN -0.066 nan 8.150 nan 0.000 0.493 688 P HA 0.217 nan 4.420 nan 0.000 0.263 688 P C -0.699 176.639 177.300 0.063 0.000 1.195 688 P CA 0.334 63.462 63.100 0.047 0.000 0.762 688 P CB 0.706 32.426 31.700 0.035 0.000 0.799 689 V N 4.430 124.392 119.914 0.080 0.000 2.686 689 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 689 V C 0.418 176.569 176.094 0.096 0.000 1.065 689 V CA -0.296 62.060 62.300 0.094 0.000 0.894 689 V CB 1.934 33.806 31.823 0.081 0.000 1.004 689 V HN 0.552 nan 8.190 nan 0.000 0.424 690 K N 4.164 124.616 120.400 0.088 0.000 2.556 690 K HA 0.387 4.706 4.320 -0.000 0.000 0.201 690 K C -0.540 175.935 176.600 -0.208 0.000 1.423 690 K CA -0.017 56.242 56.287 -0.045 0.000 1.010 690 K CB 0.567 33.019 32.500 -0.081 0.000 1.409 690 K HN 0.505 nan 8.250 nan 0.000 0.538 691 F N 1.400 121.377 119.950 0.046 0.000 2.469 691 F HA 0.440 4.967 4.527 -0.000 0.000 0.332 691 F C -0.107 175.721 175.800 0.047 0.000 1.103 691 F CA -0.896 57.129 58.000 0.042 0.000 0.979 691 F CB 1.977 40.998 39.000 0.034 0.000 1.137 691 F HN -0.319 nan 8.300 nan 0.000 0.463 709 F N 1.007 120.958 119.950 0.002 0.000 3.483 709 F HA 0.469 4.995 4.527 -0.001 0.000 0.402 709 F C -1.951 173.845 175.800 -0.007 0.000 1.202 709 F CA -0.401 57.599 58.000 -0.001 0.000 1.337 709 F CB 1.445 40.446 39.000 0.002 0.000 2.157 709 F HN 0.480 nan 8.300 nan 0.000 0.723 710 V N 5.459 125.382 119.914 0.016 0.000 2.378 710 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 710 V C -0.519 175.553 176.094 -0.036 0.000 1.016 710 V CA -0.752 61.562 62.300 0.023 0.000 0.840 710 V CB 1.630 33.453 31.823 0.000 0.000 0.994 710 V HN 0.488 nan 8.190 nan 0.000 0.431 711 L N 5.340 126.563 121.223 0.001 0.000 2.264 711 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 711 L C 0.282 177.118 176.870 -0.057 0.000 1.044 711 L CA 0.820 55.639 54.840 -0.035 0.000 0.807 711 L CB 1.515 43.564 42.059 -0.016 0.000 1.192 711 L HN 0.688 nan 8.230 nan 0.000 0.425 712 T N 6.929 121.447 114.554 -0.059 0.000 2.829 712 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 712 T C -0.057 174.604 174.700 -0.066 0.000 0.990 712 T CA -0.197 61.864 62.100 -0.064 0.000 1.028 712 T CB 0.778 69.616 68.868 -0.050 0.000 0.951 712 T HN 0.617 nan 8.240 nan 0.000 0.460 713 I N -0.742 119.774 120.570 -0.090 0.000 3.108 713 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 713 I C -0.318 175.767 176.117 -0.053 0.000 1.095 713 I CA -1.338 59.915 61.300 -0.079 0.000 1.000 713 I CB 2.041 39.931 38.000 -0.182 0.000 1.229 713 I HN 0.438 nan 8.210 nan 0.000 0.454 714 E N 2.750 122.953 120.200 0.005 0.000 2.229 714 E HA 0.411 4.760 4.350 -0.000 0.000 0.283 714 E C -1.157 175.472 176.600 0.047 0.000 1.030 714 E CA -0.363 56.053 56.400 0.026 0.000 0.836 714 E CB 1.133 30.864 29.700 0.051 0.000 1.068 714 E HN 0.578 nan 8.360 nan 0.000 0.401 715 K N 0.000 120.412 120.400 0.019 0.000 2.780 715 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 715 K CA 0.000 56.307 56.287 0.034 0.000 0.838 715 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 715 K HN 0.000 nan 8.250 nan 0.000 0.543