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 1cjm_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRPPLEYVKG VPLIKYFAEA LGPLQSFQAR PDDLLINTYP KSGTTWVSQI DATA SEQUENCE LDMIYQXXXX XXXXXXXXXX RVPFLEVNDP GEPXXXETLK DTPPPRLIKS DATA SEQUENCE HLPLALLPQT LLDQKVKVVY VARNPKDVAV SYYHFHRMEK AHPEPGTWDS DATA SEQUENCE FLEKFMAGEV SYGSWYQHVQ EWWELSRTHP VLYLFYEDMK ENPKREIQKI DATA SEQUENCE LEFVGRSLXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGDWKTT FTVAQNERFD ADYAEKMAGC SLSFRS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.584 174.600 -0.026 0.000 1.055 8 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 8 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 9 R N 0.081 120.561 120.500 -0.034 0.000 3.144 9 R HA -0.095 4.242 4.340 -0.004 0.000 0.255 9 R C -2.849 173.440 176.300 -0.019 0.000 0.949 9 R CA 0.592 56.678 56.100 -0.023 0.000 0.649 9 R CB -1.921 28.378 30.300 -0.003 0.000 1.229 9 R HN 0.443 nan 8.270 nan 0.000 0.440 10 P HA 0.203 nan 4.420 nan 0.000 0.272 10 P C -2.087 175.195 177.300 -0.030 0.000 1.230 10 P CA -1.067 62.009 63.100 -0.040 0.000 0.788 10 P CB 0.382 32.041 31.700 -0.068 0.000 0.949 11 P HA 0.170 nan 4.420 nan 0.000 0.273 11 P C -0.616 176.681 177.300 -0.006 0.000 1.250 11 P CA -0.215 62.893 63.100 0.014 0.000 0.793 11 P CB 0.392 32.111 31.700 0.032 0.000 1.011 12 L N 0.005 121.238 121.223 0.018 0.000 2.331 12 L HA 0.452 4.790 4.340 -0.004 0.000 0.278 12 L C 1.125 178.004 176.870 0.014 0.000 1.106 12 L CA -0.231 54.587 54.840 -0.038 0.000 0.824 12 L CB 0.058 42.070 42.059 -0.079 0.000 1.142 12 L HN 0.380 nan 8.230 nan 0.000 0.443 13 E N 3.355 123.532 120.200 -0.038 0.000 2.156 13 E HA 0.390 4.738 4.350 -0.004 0.000 0.279 13 E C -1.448 175.165 176.600 0.021 0.000 0.965 13 E CA -0.591 55.839 56.400 0.049 0.000 0.789 13 E CB 1.007 30.714 29.700 0.012 0.000 1.098 13 E HN 0.392 nan 8.360 nan 0.000 0.397 14 Y N 0.571 120.876 120.300 0.009 0.000 2.304 14 Y HA 0.462 5.010 4.550 -0.004 0.000 0.328 14 Y C 0.270 176.181 175.900 0.018 0.000 1.123 14 Y CA -0.714 57.397 58.100 0.018 0.000 1.218 14 Y CB 1.871 40.344 38.460 0.021 0.000 1.207 14 Y HN 0.385 nan 8.280 nan 0.000 0.495 15 V N 4.276 124.274 119.914 0.139 0.000 2.447 15 V HA 0.255 4.372 4.120 -0.004 0.000 0.292 15 V C -0.264 175.890 176.094 0.099 0.000 1.021 15 V CA -1.684 60.674 62.300 0.096 0.000 0.850 15 V CB 1.301 33.158 31.823 0.056 0.000 1.005 15 V HN 0.826 nan 8.190 nan 0.000 0.426 16 K N 3.598 124.055 120.400 0.095 0.000 3.129 16 K HA -0.227 4.091 4.320 -0.004 0.000 0.273 16 K C 1.116 177.779 176.600 0.105 0.000 1.123 16 K CA 0.709 57.044 56.287 0.080 0.000 0.800 16 K CB -1.371 31.164 32.500 0.060 0.000 1.238 16 K HN 1.595 nan 8.250 nan 0.000 0.492 17 G N -1.250 107.647 108.800 0.161 0.000 2.205 17 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.261 17 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.261 17 G C 0.112 175.203 174.900 0.318 0.000 0.980 17 G CA 0.194 45.427 45.100 0.221 0.000 0.632 17 G HN 0.245 nan 8.290 nan 0.000 0.533 18 V N 3.335 123.371 119.914 0.203 0.000 2.394 18 V HA 0.520 4.638 4.120 -0.004 0.000 0.282 18 V C -1.502 174.522 176.094 -0.116 0.000 1.031 18 V CA -1.592 60.766 62.300 0.096 0.000 0.881 18 V CB 1.783 33.664 31.823 0.097 0.000 0.982 18 V HN 0.216 nan 8.190 nan 0.000 0.451 19 P HA 0.451 nan 4.420 nan 0.000 0.275 19 P C -1.048 176.074 177.300 -0.297 0.000 1.227 19 P CA -0.096 62.585 63.100 -0.699 0.000 0.781 19 P CB 1.558 32.794 31.700 -0.773 0.000 0.906 20 L N 1.865 122.924 121.223 -0.274 0.000 2.568 20 L HA 0.494 4.831 4.340 -0.004 0.000 0.257 20 L C 0.429 177.180 176.870 -0.199 0.000 1.024 20 L CA -1.419 53.295 54.840 -0.210 0.000 0.854 20 L CB 2.002 43.959 42.059 -0.170 0.000 1.460 20 L HN 0.350 nan 8.230 nan 0.000 0.409 21 I N -1.500 118.910 120.570 -0.267 0.000 2.581 21 I HA 0.348 4.515 4.170 -0.004 0.000 0.288 21 I C 1.264 177.196 176.117 -0.309 0.000 1.047 21 I CA -0.318 60.756 61.300 -0.377 0.000 1.374 21 I CB 1.022 38.608 38.000 -0.689 0.000 1.423 21 I HN 0.776 nan 8.210 nan 0.000 0.549 22 K N 3.926 124.187 120.400 -0.232 0.000 2.071 22 K HA -0.268 4.050 4.320 -0.004 0.000 0.217 22 K C 2.224 178.737 176.600 -0.145 0.000 1.054 22 K CA 3.159 59.357 56.287 -0.148 0.000 0.937 22 K CB -2.309 30.120 32.500 -0.118 0.000 0.719 22 K HN 0.974 nan 8.250 nan 0.000 0.454 23 Y N -0.417 119.739 120.300 -0.239 0.000 2.207 23 Y HA 0.056 4.603 4.550 -0.004 0.000 0.287 23 Y C 2.538 178.430 175.900 -0.013 0.000 1.156 23 Y CA 1.963 59.959 58.100 -0.173 0.000 1.182 23 Y CB -0.848 37.454 38.460 -0.263 0.000 0.979 23 Y HN 0.362 nan 8.280 nan 0.000 0.521 24 F N -0.076 119.818 119.950 -0.094 0.000 2.293 24 F HA 0.121 4.646 4.527 -0.003 0.000 0.297 24 F C 2.695 178.451 175.800 -0.073 0.000 1.089 24 F CA 0.390 58.335 58.000 -0.093 0.000 1.377 24 F CB -1.198 37.699 39.000 -0.171 0.000 1.051 24 F HN 0.307 nan 8.300 nan 0.000 0.511 25 A N 0.161 123.037 122.820 0.093 0.000 1.902 25 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 25 A C 2.169 179.783 177.584 0.049 0.000 1.181 25 A CA 1.678 53.743 52.037 0.047 0.000 0.623 25 A CB -0.757 18.248 19.000 0.010 0.000 0.818 25 A HN 0.402 nan 8.150 nan 0.000 0.443 26 E N -0.183 120.041 120.200 0.041 0.000 2.038 26 E HA -0.146 4.202 4.350 -0.004 0.000 0.195 26 E C 2.242 178.875 176.600 0.054 0.000 1.000 26 E CA 1.098 57.521 56.400 0.038 0.000 0.803 26 E CB -0.344 29.371 29.700 0.026 0.000 0.750 26 E HN 0.593 nan 8.360 nan 0.000 0.448 27 A N 1.061 123.926 122.820 0.076 0.000 2.125 27 A HA -0.085 4.233 4.320 -0.004 0.000 0.219 27 A C 2.402 180.025 177.584 0.066 0.000 1.156 27 A CA 1.500 53.583 52.037 0.077 0.000 0.671 27 A CB -0.978 18.084 19.000 0.103 0.000 0.794 27 A HN 0.250 nan 8.150 nan 0.000 0.459 28 L N -1.432 119.831 121.223 0.067 0.000 2.478 28 L HA 0.311 4.649 4.340 -0.004 0.000 0.223 28 L C 2.374 179.277 176.870 0.055 0.000 1.140 28 L CA 1.824 56.699 54.840 0.058 0.000 0.842 28 L CB -2.012 40.082 42.059 0.058 0.000 0.953 28 L HN 0.504 nan 8.230 nan 0.000 0.452 29 G N 0.218 109.049 108.800 0.052 0.000 2.394 29 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.214 29 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.214 29 G C -0.005 174.927 174.900 0.053 0.000 1.176 29 G CA 1.061 46.190 45.100 0.048 0.000 0.786 29 G HN 0.640 nan 8.290 nan 0.000 0.533 30 P HA 0.311 nan 4.420 nan 0.000 0.257 30 P C 1.680 179.028 177.300 0.081 0.000 1.281 30 P CA 0.317 63.455 63.100 0.063 0.000 0.826 30 P CB 0.140 31.876 31.700 0.059 0.000 1.237 31 L N -1.047 120.222 121.223 0.078 0.000 2.217 31 L HA 0.024 4.362 4.340 -0.004 0.000 0.211 31 L C 2.386 179.339 176.870 0.137 0.000 1.107 31 L CA 2.261 57.158 54.840 0.094 0.000 0.783 31 L CB -2.336 39.763 42.059 0.067 0.000 0.919 31 L HN 0.216 nan 8.230 nan 0.000 0.442 32 Q N -0.961 118.902 119.800 0.106 0.000 2.431 32 Q HA 0.163 4.501 4.340 -0.004 0.000 0.210 32 Q C 1.767 177.826 176.000 0.098 0.000 0.958 32 Q CA 1.130 56.993 55.803 0.100 0.000 0.957 32 Q CB -0.861 27.918 28.738 0.069 0.000 1.007 32 Q HN 0.832 nan 8.270 nan 0.000 0.511 33 S N -0.637 115.136 115.700 0.122 0.000 2.593 33 S HA 0.348 4.816 4.470 -0.004 0.000 0.236 33 S C -0.285 174.398 174.600 0.139 0.000 0.991 33 S CA -0.629 57.631 58.200 0.100 0.000 0.963 33 S CB -0.127 63.124 63.200 0.085 0.000 0.865 33 S HN 0.684 nan 8.310 nan 0.000 0.488 34 F N 3.441 123.409 119.950 0.031 0.000 2.385 34 F HA 0.487 5.012 4.527 -0.003 0.000 0.336 34 F C -0.098 175.720 175.800 0.029 0.000 1.100 34 F CA -0.576 57.443 58.000 0.032 0.000 1.116 34 F CB 0.679 39.702 39.000 0.038 0.000 1.166 34 F HN -0.038 nan 8.300 nan 0.000 0.511 35 Q N 5.008 124.248 119.800 -0.934 0.000 2.327 35 Q HA 0.627 4.964 4.340 -0.004 0.000 0.270 35 Q C -0.957 174.375 176.000 -1.113 0.000 1.022 35 Q CA -1.122 54.240 55.803 -0.734 0.000 0.773 35 Q CB 1.883 30.419 28.738 -0.338 0.000 1.251 35 Q HN 0.826 nan 8.270 nan 0.000 0.457 36 A N 3.396 125.758 122.820 -0.764 0.000 2.328 36 A HA 0.464 4.782 4.320 -0.004 0.000 0.284 36 A C -0.208 177.281 177.584 -0.157 0.000 1.160 36 A CA -0.489 51.318 52.037 -0.382 0.000 0.818 36 A CB 0.489 19.484 19.000 -0.009 0.000 1.087 36 A HN 0.682 nan 8.150 nan 0.000 0.504 37 R N 2.523 122.986 120.500 -0.063 0.000 2.500 37 R HA 0.264 4.602 4.340 -0.004 0.000 0.275 37 R C -1.954 174.354 176.300 0.012 0.000 1.051 37 R CA -1.632 54.454 56.100 -0.024 0.000 1.088 37 R CB 0.394 30.696 30.300 0.003 0.000 1.063 37 R HN 0.423 nan 8.270 nan 0.000 0.511 38 P HA -0.156 nan 4.420 nan 0.000 0.220 38 P C 0.290 177.600 177.300 0.018 0.000 1.148 38 P CA 1.227 64.335 63.100 0.013 0.000 0.803 38 P CB 0.157 31.857 31.700 -0.000 0.000 0.782 39 D N -2.589 117.823 120.400 0.020 0.000 2.340 39 D HA 0.008 4.645 4.640 -0.004 0.000 0.217 39 D C 0.171 176.509 176.300 0.063 0.000 1.081 39 D CA 0.005 54.019 54.000 0.023 0.000 0.842 39 D CB -0.612 40.193 40.800 0.008 0.000 0.934 39 D HN 0.028 nan 8.370 nan 0.000 0.511 40 D N 0.767 121.216 120.400 0.081 0.000 2.354 40 D HA 0.323 4.960 4.640 -0.004 0.000 0.238 40 D C -0.194 176.171 176.300 0.109 0.000 1.250 40 D CA -0.059 54.011 54.000 0.117 0.000 0.911 40 D CB 1.127 42.019 40.800 0.154 0.000 1.163 40 D HN 0.123 nan 8.370 nan 0.000 0.456 41 L N 1.132 122.415 121.223 0.099 0.000 2.505 41 L HA 0.400 4.737 4.340 -0.004 0.000 0.266 41 L C -1.901 174.990 176.870 0.035 0.000 0.954 41 L CA -0.756 54.130 54.840 0.076 0.000 0.852 41 L CB 1.687 43.787 42.059 0.068 0.000 1.282 41 L HN 0.200 nan 8.230 nan 0.000 0.403 42 L N 5.884 127.143 121.223 0.060 0.000 2.322 42 L HA 0.663 5.001 4.340 -0.004 0.000 0.281 42 L C -1.169 175.680 176.870 -0.035 0.000 1.014 42 L CA -0.032 54.815 54.840 0.011 0.000 0.815 42 L CB 1.551 43.651 42.059 0.070 0.000 1.247 42 L HN 0.550 nan 8.230 nan 0.000 0.421 43 I N 5.621 126.119 120.570 -0.119 0.000 2.328 43 I HA 0.404 4.572 4.170 -0.004 0.000 0.287 43 I C -0.371 175.612 176.117 -0.223 0.000 1.012 43 I CA -0.245 60.953 61.300 -0.170 0.000 1.195 43 I CB 0.953 38.833 38.000 -0.200 0.000 1.350 43 I HN 0.591 nan 8.210 nan 0.000 0.464 44 N N 5.093 123.632 118.700 -0.268 0.000 2.295 44 N HA 0.550 5.288 4.740 -0.004 0.000 0.293 44 N C -1.213 174.035 175.510 -0.437 0.000 1.040 44 N CA -0.151 52.716 53.050 -0.304 0.000 0.840 44 N CB 2.381 40.590 38.487 -0.464 0.000 1.468 44 N HN 0.685 nan 8.380 nan 0.000 0.478 45 T N 0.126 114.492 114.554 -0.314 0.000 2.889 45 T HA 0.274 4.622 4.350 -0.004 0.000 0.315 45 T C -0.862 173.716 174.700 -0.204 0.000 1.291 45 T CA -0.638 61.161 62.100 -0.502 0.000 1.028 45 T CB 0.821 69.453 68.868 -0.393 0.000 1.235 45 T HN 0.325 nan 8.240 nan 0.000 0.491 46 Y N 2.692 122.655 120.300 -0.563 0.000 2.426 46 Y HA 0.413 4.960 4.550 -0.004 0.000 0.344 46 Y C -2.301 173.216 175.900 -0.639 0.000 1.256 46 Y CA -1.139 56.498 58.100 -0.771 0.000 1.451 46 Y CB 0.486 38.581 38.460 -0.608 0.000 1.342 46 Y HN 0.504 nan 8.280 nan 0.000 0.600 47 P HA -0.108 nan 4.420 nan 0.000 0.264 47 P C -0.860 176.026 177.300 -0.689 0.000 1.179 47 P CA 0.853 63.148 63.100 -1.342 0.000 0.763 47 P CB 0.312 31.094 31.700 -1.530 0.000 0.806 48 K N 0.160 120.248 120.400 -0.520 0.000 3.071 48 K HA -0.136 4.181 4.320 -0.004 0.000 0.265 48 K C -0.139 176.343 176.600 -0.197 0.000 1.060 48 K CA 0.851 56.982 56.287 -0.260 0.000 0.767 48 K CB -2.530 29.853 32.500 -0.195 0.000 1.241 48 K HN 0.459 nan 8.250 nan 0.000 0.486 49 S N -0.947 114.667 115.700 -0.143 0.000 2.846 49 S HA 0.367 4.835 4.470 -0.004 0.000 0.249 49 S C 0.967 175.629 174.600 0.104 0.000 1.028 49 S CA 0.174 58.309 58.200 -0.108 0.000 1.043 49 S CB 1.437 64.588 63.200 -0.081 0.000 0.990 49 S HN 0.679 nan 8.310 nan 0.000 0.564 50 G N 1.251 110.200 108.800 0.249 0.000 2.138 50 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.193 50 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.193 50 G C 0.683 175.666 174.900 0.138 0.000 0.998 50 G CA 0.351 45.662 45.100 0.352 0.000 0.668 50 G HN 0.384 nan 8.290 nan 0.000 0.516 51 T N 1.183 115.786 114.554 0.082 0.000 2.643 51 T HA -0.127 4.220 4.350 -0.004 0.000 0.264 51 T C 2.859 177.539 174.700 -0.032 0.000 1.045 51 T CA 3.198 65.278 62.100 -0.033 0.000 1.155 51 T CB -0.598 68.235 68.868 -0.059 0.000 0.863 51 T HN 0.996 nan 8.240 nan 0.000 0.420 52 T N -0.512 114.065 114.554 0.038 0.000 2.833 52 T HA -0.152 4.196 4.350 -0.004 0.000 0.269 52 T C 1.712 176.474 174.700 0.103 0.000 1.054 52 T CA 0.892 63.008 62.100 0.026 0.000 1.135 52 T CB -0.494 68.405 68.868 0.051 0.000 0.869 52 T HN 0.431 nan 8.240 nan 0.000 0.466 53 W N 2.174 123.452 121.300 -0.038 0.000 2.381 53 W HA -0.030 4.628 4.660 -0.003 0.000 0.321 53 W C 2.180 178.653 176.519 -0.076 0.000 1.196 53 W CA 0.300 57.616 57.345 -0.049 0.000 1.304 53 W CB -0.944 28.486 29.460 -0.049 0.000 1.166 53 W HN 0.149 nan 8.180 nan 0.000 0.473 54 V N 1.861 121.864 119.914 0.148 0.000 2.332 54 V HA -0.346 3.772 4.120 -0.004 0.000 0.248 54 V C 2.738 178.818 176.094 -0.024 0.000 1.055 54 V CA 2.727 65.014 62.300 -0.022 0.000 1.038 54 V CB -1.572 30.179 31.823 -0.119 0.000 0.651 54 V HN 0.348 nan 8.190 nan 0.000 0.450 55 S N 0.575 116.242 115.700 -0.055 0.000 2.370 55 S HA -0.301 4.166 4.470 -0.004 0.000 0.226 55 S C 2.168 176.724 174.600 -0.072 0.000 1.033 55 S CA 2.011 60.143 58.200 -0.114 0.000 1.011 55 S CB -0.741 62.350 63.200 -0.181 0.000 0.852 55 S HN 0.694 nan 8.310 nan 0.000 0.457 56 Q N 1.419 121.214 119.800 -0.008 0.000 2.124 56 Q HA 0.115 4.453 4.340 -0.004 0.000 0.202 56 Q C 2.204 178.220 176.000 0.027 0.000 0.977 56 Q CA 1.714 57.521 55.803 0.007 0.000 0.850 56 Q CB -1.139 27.615 28.738 0.028 0.000 0.901 56 Q HN 0.848 nan 8.270 nan 0.000 0.429 57 I N -0.126 120.483 120.570 0.065 0.000 2.133 57 I HA -0.203 3.965 4.170 -0.004 0.000 0.238 57 I C 2.518 178.651 176.117 0.025 0.000 1.074 57 I CA 1.192 62.530 61.300 0.063 0.000 1.342 57 I CB -0.234 37.812 38.000 0.075 0.000 1.053 57 I HN 0.293 nan 8.210 nan 0.000 0.404 58 L N 0.488 121.701 121.223 -0.018 0.000 2.187 58 L HA -0.250 4.088 4.340 -0.004 0.000 0.213 58 L C 2.087 178.886 176.870 -0.117 0.000 1.100 58 L CA 1.202 56.004 54.840 -0.063 0.000 0.765 58 L CB -0.552 41.416 42.059 -0.153 0.000 0.904 58 L HN 0.314 nan 8.230 nan 0.000 0.437 59 D N -0.168 120.173 120.400 -0.099 0.000 2.178 59 D HA -0.182 4.456 4.640 -0.004 0.000 0.202 59 D C 2.255 178.561 176.300 0.010 0.000 0.974 59 D CA 1.285 55.236 54.000 -0.081 0.000 0.841 59 D CB 0.136 40.896 40.800 -0.066 0.000 0.953 59 D HN 0.210 nan 8.370 nan 0.000 0.478 60 M N -0.614 119.004 119.600 0.030 0.000 2.236 60 M HA 0.030 4.508 4.480 -0.004 0.000 0.266 60 M C 2.128 178.481 176.300 0.088 0.000 1.070 60 M CA 0.628 55.960 55.300 0.053 0.000 1.137 60 M CB 0.021 32.647 32.600 0.044 0.000 1.378 60 M HN 0.061 nan 8.290 nan 0.000 0.426 61 I N -0.774 119.867 120.570 0.119 0.000 2.142 61 I HA -0.310 3.857 4.170 -0.004 0.000 0.240 61 I C 2.227 178.471 176.117 0.211 0.000 1.078 61 I CA 1.534 62.929 61.300 0.159 0.000 1.343 61 I CB -0.674 37.447 38.000 0.202 0.000 1.046 61 I HN 0.174 nan 8.210 nan 0.000 0.405 62 Y N 1.431 121.732 120.300 0.002 0.000 2.256 62 Y HA -0.187 4.361 4.550 -0.004 0.000 0.288 62 Y C 2.223 178.123 175.900 -0.000 0.000 1.155 62 Y CA 1.116 59.215 58.100 -0.001 0.000 1.203 62 Y CB -1.226 37.232 38.460 -0.003 0.000 0.980 62 Y HN 0.320 nan 8.280 nan 0.000 0.530 79 V N 4.360 124.216 119.914 -0.096 0.000 2.270 79 V HA 0.434 4.552 4.120 -0.004 0.000 0.263 79 V C -2.165 173.827 176.094 -0.170 0.000 1.066 79 V CA -1.894 60.313 62.300 -0.155 0.000 0.857 79 V CB 1.078 32.778 31.823 -0.205 0.000 1.099 79 V HN 0.788 nan 8.190 nan 0.000 0.476 80 P HA 0.281 nan 4.420 nan 0.000 0.275 80 P C -0.529 176.692 177.300 -0.133 0.000 1.228 80 P CA -0.408 62.645 63.100 -0.078 0.000 0.786 80 P CB 0.490 32.170 31.700 -0.033 0.000 0.927 81 F N 2.071 121.965 119.950 -0.092 0.000 2.456 81 F HA 0.084 4.609 4.527 -0.004 0.000 0.358 81 F C 1.545 177.264 175.800 -0.136 0.000 1.095 81 F CA -0.081 57.839 58.000 -0.133 0.000 1.216 81 F CB 0.752 39.683 39.000 -0.115 0.000 1.125 81 F HN 0.210 nan 8.300 nan 0.000 0.549 82 L N 3.355 124.620 121.223 0.069 0.000 2.201 82 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 82 L C 1.942 178.798 176.870 -0.023 0.000 1.105 82 L CA 1.671 56.477 54.840 -0.058 0.000 0.775 82 L CB -0.593 41.397 42.059 -0.114 0.000 0.913 82 L HN 0.697 nan 8.230 nan 0.000 0.440 83 E N -1.329 118.880 120.200 0.015 0.000 2.558 83 E HA 0.148 4.496 4.350 -0.004 0.000 0.205 83 E C -0.100 176.480 176.600 -0.032 0.000 1.006 83 E CA -0.032 56.345 56.400 -0.038 0.000 0.961 83 E CB -0.109 29.527 29.700 -0.106 0.000 1.044 83 E HN 0.223 nan 8.360 nan 0.000 0.465 84 V N 0.828 120.754 119.914 0.021 0.000 2.850 84 V HA 0.625 4.743 4.120 -0.004 0.000 0.315 84 V C 0.101 176.254 176.094 0.098 0.000 1.064 84 V CA -0.053 62.297 62.300 0.083 0.000 0.979 84 V CB 1.406 33.274 31.823 0.075 0.000 1.039 84 V HN 0.485 nan 8.190 nan 0.000 0.452 85 N N -0.230 118.536 118.700 0.109 0.000 2.599 85 N HA 0.537 5.275 4.740 -0.004 0.000 0.283 85 N C -0.600 174.956 175.510 0.077 0.000 1.160 85 N CA -0.044 53.056 53.050 0.083 0.000 0.869 85 N CB 1.158 39.688 38.487 0.073 0.000 1.448 85 N HN 0.960 nan 8.380 nan 0.000 0.535 86 D N 2.235 122.677 120.400 0.071 0.000 2.393 86 D HA 0.545 5.183 4.640 -0.004 0.000 0.232 86 D C -2.499 173.828 176.300 0.046 0.000 1.192 86 D CA -1.290 52.746 54.000 0.061 0.000 0.882 86 D CB 0.035 40.873 40.800 0.063 0.000 1.038 86 D HN 0.496 nan 8.370 nan 0.000 0.499 87 P HA 0.290 nan 4.420 nan 0.000 0.262 87 P C 1.388 178.705 177.300 0.027 0.000 1.182 87 P CA 1.585 64.703 63.100 0.029 0.000 0.761 87 P CB 1.195 32.908 31.700 0.021 0.000 0.795 88 G N 1.561 110.377 108.800 0.026 0.000 2.195 88 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.246 88 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.246 88 G C 0.024 174.940 174.900 0.026 0.000 0.984 88 G CA -0.156 44.958 45.100 0.023 0.000 0.633 88 G HN 0.550 nan 8.290 nan 0.000 0.525 89 E N 0.370 120.589 120.200 0.031 0.000 2.244 89 E HA 0.591 4.938 4.350 -0.004 0.000 0.260 89 E C -0.473 176.150 176.600 0.037 0.000 0.884 89 E CA 0.526 56.946 56.400 0.034 0.000 0.777 89 E CB 1.995 31.717 29.700 0.037 0.000 1.197 89 E HN 1.006 nan 8.360 nan 0.000 0.416 95 T N -0.250 114.340 114.554 0.060 0.000 3.054 95 T HA 0.418 4.766 4.350 -0.004 0.000 0.259 95 T C 2.395 177.131 174.700 0.060 0.000 1.092 95 T CA 2.194 64.326 62.100 0.053 0.000 1.121 95 T CB -0.160 68.734 68.868 0.043 0.000 0.912 95 T HN 1.215 nan 8.240 nan 0.000 0.489 96 L N 1.321 122.588 121.223 0.073 0.000 2.109 96 L HA 0.423 4.761 4.340 -0.004 0.000 0.207 96 L C 3.170 180.119 176.870 0.132 0.000 1.086 96 L CA 2.127 57.024 54.840 0.094 0.000 0.760 96 L CB -2.216 39.899 42.059 0.092 0.000 0.910 96 L HN 0.602 nan 8.230 nan 0.000 0.437 97 K N 0.445 120.934 120.400 0.148 0.000 2.147 97 K HA -0.108 4.210 4.320 -0.004 0.000 0.205 97 K C 1.826 178.473 176.600 0.078 0.000 1.049 97 K CA 2.099 58.461 56.287 0.126 0.000 0.936 97 K CB -1.996 30.574 32.500 0.117 0.000 0.722 97 K HN 0.971 nan 8.250 nan 0.000 0.446 98 D N 0.231 120.672 120.400 0.069 0.000 2.319 98 D HA 0.192 4.830 4.640 -0.004 0.000 0.230 98 D C 0.697 177.026 176.300 0.048 0.000 1.094 98 D CA 0.587 54.617 54.000 0.050 0.000 0.856 98 D CB -0.152 40.675 40.800 0.044 0.000 0.915 98 D HN 0.450 nan 8.370 nan 0.000 0.517 99 T N 1.667 116.256 114.554 0.058 0.000 2.867 99 T HA 0.529 4.876 4.350 -0.004 0.000 0.282 99 T C -2.557 172.175 174.700 0.054 0.000 1.000 99 T CA -1.126 61.007 62.100 0.054 0.000 1.042 99 T CB 1.794 70.698 68.868 0.059 0.000 0.973 99 T HN 0.037 nan 8.240 nan 0.000 0.465 100 P HA 0.327 nan 4.420 nan 0.000 0.276 100 P C -2.496 174.837 177.300 0.056 0.000 1.235 100 P CA -1.269 61.857 63.100 0.044 0.000 0.772 100 P CB -0.163 31.559 31.700 0.037 0.000 0.871 101 P HA 0.174 nan 4.420 nan 0.000 0.272 101 P C -2.176 175.152 177.300 0.048 0.000 1.223 101 P CA -1.017 62.117 63.100 0.056 0.000 0.784 101 P CB -0.687 31.033 31.700 0.033 0.000 0.923 102 P HA 0.268 nan 4.420 nan 0.000 0.285 102 P C -0.631 176.810 177.300 0.235 0.000 1.259 102 P CA -0.277 62.902 63.100 0.131 0.000 0.794 102 P CB 1.149 32.904 31.700 0.090 0.000 0.940 103 R N 2.013 122.617 120.500 0.172 0.000 2.459 103 R HA 0.538 4.876 4.340 -0.004 0.000 0.281 103 R C -0.084 176.257 176.300 0.069 0.000 1.050 103 R CA -0.825 55.350 56.100 0.125 0.000 1.055 103 R CB 0.821 31.190 30.300 0.115 0.000 1.045 103 R HN 0.489 nan 8.270 nan 0.000 0.495 104 L N 4.432 125.630 121.223 -0.042 0.000 2.305 104 L HA 0.519 4.857 4.340 -0.004 0.000 0.284 104 L C -0.541 176.255 176.870 -0.123 0.000 1.013 104 L CA -0.501 54.240 54.840 -0.166 0.000 0.819 104 L CB 1.225 43.092 42.059 -0.320 0.000 1.227 104 L HN 0.462 nan 8.230 nan 0.000 0.417 105 I N 4.191 124.690 120.570 -0.118 0.000 2.498 105 I HA 0.391 4.558 4.170 -0.004 0.000 0.290 105 I C -0.559 175.438 176.117 -0.199 0.000 1.032 105 I CA -0.723 60.491 61.300 -0.142 0.000 1.073 105 I CB 2.132 40.071 38.000 -0.101 0.000 1.251 105 I HN 0.547 nan 8.210 nan 0.000 0.426 106 K N 3.747 123.968 120.400 -0.298 0.000 2.259 106 K HA 0.869 5.187 4.320 -0.004 0.000 0.249 106 K C -0.925 175.444 176.600 -0.385 0.000 0.942 106 K CA -0.635 55.401 56.287 -0.418 0.000 0.816 106 K CB 2.580 34.693 32.500 -0.645 0.000 1.155 106 K HN 0.518 nan 8.250 nan 0.000 0.428 107 S N -0.140 115.380 115.700 -0.301 0.000 2.587 107 S HA 0.295 4.763 4.470 -0.004 0.000 0.269 107 S C -0.908 173.605 174.600 -0.146 0.000 1.154 107 S CA -0.694 57.452 58.200 -0.090 0.000 0.824 107 S CB 1.031 64.237 63.200 0.010 0.000 1.118 107 S HN 0.778 nan 8.310 nan 0.000 0.462 108 H N 1.508 120.581 119.070 0.005 0.000 2.755 108 H HA 0.400 4.954 4.556 -0.004 0.000 0.273 108 H C 0.078 175.418 175.328 0.020 0.000 1.055 108 H CA -0.049 55.828 56.048 -0.286 0.000 1.191 108 H CB 0.168 29.288 29.762 -1.070 0.000 1.536 108 H HN 0.347 nan 8.280 nan 0.000 0.529 109 L N 4.545 125.984 121.223 0.359 0.000 2.540 109 L HA 0.021 4.359 4.340 -0.004 0.000 0.276 109 L C -1.743 175.374 176.870 0.411 0.000 1.212 109 L CA -1.182 53.932 54.840 0.456 0.000 0.893 109 L CB 0.323 42.557 42.059 0.293 0.000 1.138 109 L HN -0.029 nan 8.230 nan 0.000 0.491 110 P HA -0.031 nan 4.420 nan 0.000 0.274 110 P C 0.547 177.891 177.300 0.074 0.000 1.246 110 P CA -0.579 62.560 63.100 0.066 0.000 0.795 110 P CB 1.058 32.845 31.700 0.145 0.000 1.006 111 L N 2.128 123.241 121.223 -0.184 0.000 2.127 111 L HA -0.173 4.165 4.340 -0.004 0.000 0.211 111 L C 2.433 179.171 176.870 -0.221 0.000 1.089 111 L CA 2.273 56.834 54.840 -0.466 0.000 0.757 111 L CB -1.662 39.866 42.059 -0.885 0.000 0.899 111 L HN 0.477 nan 8.230 nan 0.000 0.434 112 A N -1.175 121.575 122.820 -0.118 0.000 2.015 112 A HA -0.072 4.246 4.320 -0.004 0.000 0.219 112 A C 2.008 179.591 177.584 -0.003 0.000 1.163 112 A CA 1.645 53.652 52.037 -0.050 0.000 0.646 112 A CB -0.510 18.486 19.000 -0.006 0.000 0.806 112 A HN 0.476 nan 8.150 nan 0.000 0.448 113 L N -0.991 120.252 121.223 0.034 0.000 2.808 113 L HA 0.302 4.640 4.340 -0.004 0.000 0.246 113 L C 0.083 176.997 176.870 0.074 0.000 1.153 113 L CA -0.463 54.415 54.840 0.063 0.000 0.956 113 L CB 0.193 42.309 42.059 0.094 0.000 1.270 113 L HN 0.258 nan 8.230 nan 0.000 0.528 114 L N 1.951 123.210 121.223 0.060 0.000 2.380 114 L HA 0.319 4.657 4.340 -0.004 0.000 0.273 114 L C -1.992 174.921 176.870 0.071 0.000 1.138 114 L CA -1.217 53.676 54.840 0.088 0.000 0.832 114 L CB 0.254 42.371 42.059 0.097 0.000 1.124 114 L HN -0.185 nan 8.230 nan 0.000 0.454 115 P HA -0.018 nan 4.420 nan 0.000 0.260 115 P C -0.102 177.273 177.300 0.125 0.000 1.185 115 P CA 0.147 63.332 63.100 0.142 0.000 0.763 115 P CB 0.629 32.471 31.700 0.237 0.000 0.776 116 Q N 3.332 123.183 119.800 0.086 0.000 2.197 116 Q HA -0.210 4.128 4.340 -0.004 0.000 0.207 116 Q C 1.985 178.023 176.000 0.065 0.000 0.984 116 Q CA 2.492 58.327 55.803 0.052 0.000 0.869 116 Q CB -1.098 27.661 28.738 0.035 0.000 0.906 116 Q HN 0.541 nan 8.270 nan 0.000 0.426 117 T N -1.140 113.466 114.554 0.087 0.000 2.803 117 T HA -0.148 4.199 4.350 -0.004 0.000 0.269 117 T C 1.684 176.436 174.700 0.087 0.000 1.052 117 T CA 1.405 63.538 62.100 0.054 0.000 1.136 117 T CB -0.200 68.659 68.868 -0.016 0.000 0.864 117 T HN 0.366 nan 8.240 nan 0.000 0.467 118 L N -0.030 121.291 121.223 0.164 0.000 2.046 118 L HA 0.050 4.388 4.340 -0.004 0.000 0.208 118 L C 2.713 179.657 176.870 0.123 0.000 1.077 118 L CA 1.182 56.132 54.840 0.183 0.000 0.747 118 L CB -0.407 41.788 42.059 0.226 0.000 0.896 118 L HN 0.309 nan 8.230 nan 0.000 0.432 119 L N -0.434 120.833 121.223 0.074 0.000 2.179 119 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 119 L C 2.786 179.725 176.870 0.115 0.000 1.096 119 L CA 1.161 56.027 54.840 0.044 0.000 0.779 119 L CB -1.293 40.728 42.059 -0.062 0.000 0.922 119 L HN 0.378 nan 8.230 nan 0.000 0.443 120 D N -0.707 119.740 120.400 0.078 0.000 2.078 120 D HA -0.201 4.437 4.640 -0.004 0.000 0.193 120 D C 1.923 178.258 176.300 0.059 0.000 0.990 120 D CA 1.008 55.045 54.000 0.062 0.000 0.827 120 D CB -0.363 40.457 40.800 0.033 0.000 0.975 120 D HN 0.232 nan 8.370 nan 0.000 0.451 121 Q N -0.046 119.785 119.800 0.052 0.000 2.491 121 Q HA -0.014 4.324 4.340 -0.004 0.000 0.214 121 Q C 0.288 176.327 176.000 0.066 0.000 0.970 121 Q CA 0.222 56.050 55.803 0.043 0.000 0.960 121 Q CB 0.275 29.028 28.738 0.024 0.000 0.996 121 Q HN 0.452 nan 8.270 nan 0.000 0.524 122 K N 0.158 120.620 120.400 0.104 0.000 3.177 122 K HA -0.163 4.155 4.320 -0.004 0.000 0.266 122 K C 0.068 176.746 176.600 0.130 0.000 0.937 122 K CA 0.631 57.002 56.287 0.140 0.000 0.702 122 K CB -2.443 30.108 32.500 0.085 0.000 1.365 122 K HN 0.311 nan 8.250 nan 0.000 0.466 123 V N -1.471 118.524 119.914 0.136 0.000 2.740 123 V HA 0.123 4.241 4.120 -0.004 0.000 0.303 123 V C 0.885 177.079 176.094 0.168 0.000 1.054 123 V CA -0.405 61.972 62.300 0.129 0.000 1.106 123 V CB 0.723 32.632 31.823 0.142 0.000 0.957 123 V HN 0.215 nan 8.190 nan 0.000 0.486 124 K N 3.397 123.872 120.400 0.125 0.000 2.412 124 K HA 0.507 4.824 4.320 -0.004 0.000 0.281 124 K C -0.722 176.068 176.600 0.317 0.000 1.027 124 K CA -0.206 56.200 56.287 0.199 0.000 0.989 124 K CB 1.214 33.600 32.500 -0.190 0.000 0.935 124 K HN 0.683 nan 8.250 nan 0.000 0.475 125 V N 3.291 123.479 119.914 0.456 0.000 2.604 125 V HA 0.247 4.365 4.120 -0.004 0.000 0.305 125 V C -0.442 175.775 176.094 0.206 0.000 1.043 125 V CA -1.039 61.432 62.300 0.286 0.000 0.888 125 V CB 1.995 33.969 31.823 0.251 0.000 0.995 125 V HN 0.413 nan 8.190 nan 0.000 0.429 126 V N 4.942 124.906 119.914 0.083 0.000 2.311 126 V HA 0.365 4.483 4.120 -0.004 0.000 0.275 126 V C -0.872 175.132 176.094 -0.150 0.000 1.022 126 V CA -0.518 61.752 62.300 -0.051 0.000 0.830 126 V CB 0.876 32.689 31.823 -0.017 0.000 1.012 126 V HN 0.775 nan 8.190 nan 0.000 0.452 127 Y N 4.880 124.962 120.300 -0.363 0.000 2.387 127 Y HA 0.722 5.270 4.550 -0.003 0.000 0.336 127 Y C -0.387 175.176 175.900 -0.563 0.000 1.067 127 Y CA -0.616 57.170 58.100 -0.524 0.000 1.114 127 Y CB 1.917 39.995 38.460 -0.635 0.000 1.208 127 Y HN 0.356 nan 8.280 nan 0.000 0.458 128 V N 5.231 124.526 119.914 -1.031 0.000 2.531 128 V HA 0.750 4.868 4.120 -0.004 0.000 0.301 128 V C -0.614 175.036 176.094 -0.740 0.000 1.034 128 V CA -0.822 61.053 62.300 -0.707 0.000 0.865 128 V CB 1.247 32.850 31.823 -0.367 0.000 0.995 128 V HN 0.931 nan 8.190 nan 0.000 0.424 129 A N 5.244 127.806 122.820 -0.430 0.000 2.304 129 A HA 0.850 5.168 4.320 -0.004 0.000 0.323 129 A C -0.224 177.624 177.584 0.439 0.000 1.195 129 A CA -0.614 51.462 52.037 0.065 0.000 0.826 129 A CB 1.003 20.196 19.000 0.322 0.000 1.184 129 A HN 0.824 nan 8.150 nan 0.000 0.496 130 R N 1.852 122.630 120.500 0.463 0.000 2.828 130 R HA 0.252 4.590 4.340 -0.004 0.000 0.264 130 R C -0.156 176.313 176.300 0.281 0.000 1.022 130 R CA -0.820 55.489 56.100 0.348 0.000 1.021 130 R CB 0.926 31.198 30.300 -0.046 0.000 1.163 130 R HN 0.929 nan 8.270 nan 0.000 0.494 131 N N 2.267 121.009 118.700 0.071 0.000 2.412 131 N HA -0.032 4.705 4.740 -0.004 0.000 0.258 131 N C -1.900 173.262 175.510 -0.579 0.000 1.236 131 N CA -0.858 52.029 53.050 -0.272 0.000 0.882 131 N CB 1.224 39.591 38.487 -0.199 0.000 1.066 131 N HN 0.329 nan 8.380 nan 0.000 0.465 132 P HA -0.164 nan 4.420 nan 0.000 0.215 132 P C 0.778 177.509 177.300 -0.948 0.000 1.157 132 P CA 1.989 64.304 63.100 -1.308 0.000 0.874 132 P CB 0.217 31.250 31.700 -1.112 0.000 0.790 133 K N -0.771 118.936 120.400 -1.155 0.000 2.097 133 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 133 K C 1.822 178.055 176.600 -0.613 0.000 1.049 133 K CA 1.431 56.951 56.287 -1.279 0.000 0.933 133 K CB -0.550 30.439 32.500 -2.519 0.000 0.717 133 K HN 0.159 nan 8.250 nan 0.000 0.442 134 D N 0.391 120.497 120.400 -0.490 0.000 2.149 134 D HA -0.093 4.545 4.640 -0.004 0.000 0.201 134 D C 1.963 178.177 176.300 -0.143 0.000 0.972 134 D CA 0.890 54.807 54.000 -0.139 0.000 0.835 134 D CB 0.064 40.833 40.800 -0.053 0.000 0.966 134 D HN -0.058 nan 8.370 nan 0.000 0.476 135 V N 1.589 121.355 119.914 -0.247 0.000 2.358 135 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 135 V C 2.583 178.655 176.094 -0.037 0.000 1.047 135 V CA 1.681 63.907 62.300 -0.125 0.000 1.035 135 V CB -0.689 31.079 31.823 -0.092 0.000 0.658 135 V HN 0.144 nan 8.190 nan 0.000 0.452 136 A N 0.015 122.622 122.820 -0.355 0.000 1.877 136 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 136 A C 2.387 180.146 177.584 0.291 0.000 1.186 136 A CA 2.216 54.090 52.037 -0.272 0.000 0.620 136 A CB -0.731 17.928 19.000 -0.569 0.000 0.822 136 A HN 0.341 nan 8.150 nan 0.000 0.443 137 V N -0.417 119.566 119.914 0.115 0.000 2.295 137 V HA -0.211 3.907 4.120 -0.004 0.000 0.246 137 V C 2.768 178.795 176.094 -0.111 0.000 1.049 137 V CA 2.343 64.564 62.300 -0.132 0.000 1.024 137 V CB -0.902 30.841 31.823 -0.133 0.000 0.648 137 V HN 0.539 nan 8.190 nan 0.000 0.447 138 S N -1.492 114.251 115.700 0.071 0.000 2.368 138 S HA -0.161 4.306 4.470 -0.004 0.000 0.224 138 S C 1.957 176.723 174.600 0.277 0.000 1.029 138 S CA 1.268 59.568 58.200 0.166 0.000 0.988 138 S CB -0.397 62.869 63.200 0.110 0.000 0.838 138 S HN 0.603 nan 8.310 nan 0.000 0.462 139 Y N 0.796 121.205 120.300 0.183 0.000 2.293 139 Y HA -0.113 4.435 4.550 -0.004 0.000 0.291 139 Y C 2.114 178.136 175.900 0.203 0.000 1.137 139 Y CA 0.437 58.756 58.100 0.365 0.000 1.202 139 Y CB -0.901 37.935 38.460 0.626 0.000 0.990 139 Y HN 0.365 nan 8.280 nan 0.000 0.537 140 Y N 0.075 120.196 120.300 -0.298 0.000 2.114 140 Y HA -0.256 4.292 4.550 -0.004 0.000 0.284 140 Y C 2.488 178.163 175.900 -0.376 0.000 1.143 140 Y CA 2.396 59.935 58.100 -0.936 0.000 1.135 140 Y CB -1.046 36.981 38.460 -0.722 0.000 0.980 140 Y HN 0.275 nan 8.280 nan 0.000 0.499 141 H N -2.065 116.854 119.070 -0.251 0.000 2.421 141 H HA -0.159 4.395 4.556 -0.004 0.000 0.298 141 H C 1.923 177.169 175.328 -0.137 0.000 1.087 141 H CA 1.332 57.219 56.048 -0.269 0.000 1.330 141 H CB -0.420 29.285 29.762 -0.096 0.000 1.388 141 H HN 0.409 nan 8.280 nan 0.000 0.526 142 F N 0.917 120.857 119.950 -0.015 0.000 2.186 142 F HA -0.160 4.365 4.527 -0.004 0.000 0.299 142 F C 2.002 177.674 175.800 -0.213 0.000 1.090 142 F CA 1.420 59.388 58.000 -0.053 0.000 1.307 142 F CB -0.287 38.753 39.000 0.068 0.000 1.019 142 F HN 0.125 nan 8.300 nan 0.000 0.489 143 H N -0.299 118.529 119.070 -0.404 0.000 2.421 143 H HA -0.015 4.539 4.556 -0.004 0.000 0.298 143 H C 2.351 177.441 175.328 -0.396 0.000 1.087 143 H CA 1.825 57.593 56.048 -0.467 0.000 1.330 143 H CB -0.111 29.453 29.762 -0.328 0.000 1.388 143 H HN 0.188 nan 8.280 nan 0.000 0.526 144 R N -0.500 119.826 120.500 -0.289 0.000 2.073 144 R HA -0.070 4.267 4.340 -0.004 0.000 0.229 144 R C 2.347 178.514 176.300 -0.221 0.000 1.120 144 R CA 1.417 57.365 56.100 -0.253 0.000 0.967 144 R CB -0.119 30.001 30.300 -0.299 0.000 0.862 144 R HN 0.351 nan 8.270 nan 0.000 0.436 145 M N 0.539 119.986 119.600 -0.255 0.000 2.193 145 M HA -0.029 4.449 4.480 -0.004 0.000 0.265 145 M C 0.322 176.447 176.300 -0.292 0.000 1.071 145 M CA 1.337 56.503 55.300 -0.224 0.000 1.140 145 M CB 0.432 32.934 32.600 -0.164 0.000 1.369 145 M HN -0.181 nan 8.290 nan 0.000 0.423 146 E N 2.429 122.311 120.200 -0.529 0.000 1.932 146 E HA 0.050 4.398 4.350 -0.004 0.000 0.275 146 E C -0.076 176.351 176.600 -0.288 0.000 1.159 146 E CA 0.153 56.242 56.400 -0.518 0.000 0.905 146 E CB 0.482 29.537 29.700 -1.075 0.000 1.059 146 E HN 0.414 nan 8.360 nan 0.000 0.400 147 K N 1.520 121.819 120.400 -0.167 0.000 2.555 147 K HA -0.020 4.298 4.320 -0.004 0.000 0.193 147 K C 1.150 177.705 176.600 -0.076 0.000 1.032 147 K CA 0.513 56.738 56.287 -0.103 0.000 1.004 147 K CB 0.337 32.789 32.500 -0.079 0.000 0.804 147 K HN 0.227 nan 8.250 nan 0.000 0.496 148 A N 0.246 123.023 122.820 -0.073 0.000 2.220 148 A HA 0.058 4.376 4.320 -0.004 0.000 0.211 148 A C 0.084 177.584 177.584 -0.141 0.000 1.176 148 A CA 0.078 52.056 52.037 -0.099 0.000 0.834 148 A CB -0.030 18.897 19.000 -0.121 0.000 0.868 148 A HN 0.187 nan 8.150 nan 0.000 0.488 149 H N 0.680 119.613 119.070 -0.228 0.000 2.547 149 H HA 0.356 4.909 4.556 -0.004 0.000 0.362 149 H C -2.237 173.038 175.328 -0.089 0.000 1.181 149 H CA -1.342 54.570 56.048 -0.226 0.000 1.376 149 H CB 0.531 30.009 29.762 -0.474 0.000 1.488 149 H HN 0.164 nan 8.280 nan 0.000 0.583 150 P HA -0.023 nan 4.420 nan 0.000 0.272 150 P C -0.399 177.015 177.300 0.189 0.000 1.230 150 P CA -0.329 62.845 63.100 0.123 0.000 0.788 150 P CB 0.667 32.447 31.700 0.133 0.000 0.949 151 E N 3.532 123.806 120.200 0.124 0.000 2.406 151 E HA -0.004 4.344 4.350 -0.004 0.000 0.258 151 E C -1.261 175.444 176.600 0.175 0.000 1.043 151 E CA -1.204 55.268 56.400 0.120 0.000 0.929 151 E CB -0.044 29.703 29.700 0.079 0.000 0.969 151 E HN 0.288 nan 8.360 nan 0.000 0.462 152 P HA 0.043 nan 4.420 nan 0.000 0.225 152 P C 0.743 178.220 177.300 0.295 0.000 1.156 152 P CA 1.038 64.309 63.100 0.286 0.000 0.787 152 P CB 0.095 31.900 31.700 0.174 0.000 0.802 153 G N 0.570 109.499 108.800 0.215 0.000 2.547 153 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.271 153 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.271 153 G C 0.086 175.133 174.900 0.245 0.000 1.209 153 G CA 0.450 45.657 45.100 0.178 0.000 0.959 153 G HN 0.627 nan 8.290 nan 0.000 0.563 154 T N -1.506 113.139 114.554 0.151 0.000 2.828 154 T HA 0.352 4.699 4.350 -0.004 0.000 0.290 154 T C 1.297 175.989 174.700 -0.015 0.000 1.019 154 T CA 0.716 62.892 62.100 0.125 0.000 1.031 154 T CB 1.276 70.177 68.868 0.055 0.000 1.001 154 T HN 1.235 nan 8.240 nan 0.000 0.531 155 W N 1.528 122.624 121.300 -0.341 0.000 2.342 155 W HA -0.199 4.459 4.660 -0.004 0.000 0.297 155 W C 1.309 177.597 176.519 -0.385 0.000 1.213 155 W CA 1.828 58.727 57.345 -0.744 0.000 1.251 155 W CB -0.337 28.765 29.460 -0.597 0.000 1.136 155 W HN 0.921 nan 8.180 nan 0.000 0.526 156 D N -0.003 120.115 120.400 -0.471 0.000 2.144 156 D HA -0.150 4.488 4.640 -0.004 0.000 0.200 156 D C 2.290 178.363 176.300 -0.377 0.000 0.978 156 D CA 2.017 55.714 54.000 -0.506 0.000 0.833 156 D CB -0.152 40.508 40.800 -0.232 0.000 0.961 156 D HN -0.070 nan 8.370 nan 0.000 0.470 157 S N -0.708 114.865 115.700 -0.212 0.000 2.356 157 S HA -0.113 4.355 4.470 -0.004 0.000 0.223 157 S C 1.613 176.136 174.600 -0.129 0.000 1.032 157 S CA 0.671 58.801 58.200 -0.116 0.000 1.005 157 S CB -0.495 62.696 63.200 -0.015 0.000 0.867 157 S HN 0.385 nan 8.310 nan 0.000 0.449 158 F N 2.318 122.089 119.950 -0.299 0.000 2.075 158 F HA -0.076 4.448 4.527 -0.004 0.000 0.297 158 F C 1.989 177.580 175.800 -0.348 0.000 1.113 158 F CA 1.071 58.910 58.000 -0.268 0.000 1.218 158 F CB -0.601 38.257 39.000 -0.238 0.000 0.984 158 F HN 0.138 nan 8.300 nan 0.000 0.472 159 L N 0.846 121.667 121.223 -0.670 0.000 2.129 159 L HA -0.235 4.103 4.340 -0.004 0.000 0.212 159 L C 2.121 178.787 176.870 -0.341 0.000 1.087 159 L CA 2.102 56.500 54.840 -0.737 0.000 0.757 159 L CB -1.026 40.283 42.059 -1.250 0.000 0.896 159 L HN 0.219 nan 8.230 nan 0.000 0.434 160 E N -0.245 119.769 120.200 -0.309 0.000 2.072 160 E HA -0.186 4.162 4.350 -0.004 0.000 0.191 160 E C 2.171 178.697 176.600 -0.123 0.000 0.985 160 E CA 1.401 57.702 56.400 -0.164 0.000 0.801 160 E CB -0.039 29.575 29.700 -0.143 0.000 0.750 160 E HN 0.503 nan 8.360 nan 0.000 0.452 161 K N -0.778 119.506 120.400 -0.192 0.000 2.025 161 K HA -0.106 4.212 4.320 -0.004 0.000 0.207 161 K C 2.089 178.610 176.600 -0.131 0.000 1.049 161 K CA 1.145 57.335 56.287 -0.162 0.000 0.933 161 K CB -0.350 32.017 32.500 -0.221 0.000 0.714 161 K HN 0.126 nan 8.250 nan 0.000 0.438 162 F N 1.899 121.606 119.950 -0.404 0.000 2.091 162 F HA -0.245 4.280 4.527 -0.003 0.000 0.299 162 F C 2.153 177.979 175.800 0.044 0.000 1.103 162 F CA 1.656 59.535 58.000 -0.203 0.000 1.228 162 F CB -0.110 38.734 39.000 -0.260 0.000 0.984 162 F HN -0.064 nan 8.300 nan 0.000 0.477 163 M N -0.339 119.412 119.600 0.252 0.000 2.213 163 M HA -0.137 4.341 4.480 -0.004 0.000 0.263 163 M C 2.032 178.385 176.300 0.089 0.000 1.062 163 M CA 1.541 56.981 55.300 0.234 0.000 1.105 163 M CB -0.504 32.164 32.600 0.113 0.000 1.385 163 M HN 0.276 nan 8.290 nan 0.000 0.417 164 A N -0.275 122.561 122.820 0.027 0.000 2.278 164 A HA 0.397 4.715 4.320 -0.004 0.000 0.212 164 A C 1.620 179.228 177.584 0.038 0.000 1.213 164 A CA 0.587 52.631 52.037 0.011 0.000 0.840 164 A CB -0.891 18.108 19.000 -0.001 0.000 0.866 164 A HN 0.631 nan 8.150 nan 0.000 0.489 165 G N -0.182 108.638 108.800 0.033 0.000 2.187 165 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.261 165 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.261 165 G C 0.269 175.217 174.900 0.080 0.000 1.000 165 G CA 0.683 45.817 45.100 0.056 0.000 0.718 165 G HN 0.691 nan 8.290 nan 0.000 0.519 166 E N 0.062 120.293 120.200 0.052 0.000 2.452 166 E HA 0.415 4.763 4.350 -0.004 0.000 0.293 166 E C 0.703 177.335 176.600 0.053 0.000 1.535 166 E CA 0.139 56.582 56.400 0.071 0.000 1.816 166 E CB -0.170 29.572 29.700 0.069 0.000 1.494 166 E HN 0.750 nan 8.360 nan 0.000 0.464 167 V N -2.753 117.220 119.914 0.099 0.000 3.160 167 V HA 0.459 4.577 4.120 -0.004 0.000 0.310 167 V C 0.149 176.399 176.094 0.259 0.000 1.181 167 V CA -1.268 61.153 62.300 0.201 0.000 1.047 167 V CB 1.629 33.630 31.823 0.296 0.000 1.068 167 V HN 0.029 nan 8.190 nan 0.000 0.441 168 S N 1.100 117.014 115.700 0.357 0.000 2.546 168 S HA 0.372 4.840 4.470 -0.004 0.000 0.290 168 S C -0.086 174.772 174.600 0.429 0.000 1.262 168 S CA 0.995 59.365 58.200 0.282 0.000 1.083 168 S CB -1.158 62.257 63.200 0.358 0.000 0.859 168 S HN 1.258 nan 8.310 nan 0.000 0.495 169 Y N 0.996 121.413 120.300 0.195 0.000 4.928 169 Y HA -0.218 4.330 4.550 -0.004 0.000 0.272 169 Y C 0.941 176.996 175.900 0.259 0.000 0.889 169 Y CA 1.369 59.573 58.100 0.173 0.000 1.783 169 Y CB -1.818 36.641 38.460 -0.003 0.000 1.218 169 Y HN 1.350 nan 8.280 nan 0.000 0.500 170 G N 0.276 109.273 108.800 0.328 0.000 2.645 170 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.239 170 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.239 170 G C 0.014 175.145 174.900 0.385 0.000 1.331 170 G CA -0.087 45.191 45.100 0.297 0.000 0.890 170 G HN 1.258 nan 8.290 nan 0.000 0.572 171 S N -0.507 115.355 115.700 0.270 0.000 2.544 171 S HA 0.156 4.624 4.470 -0.004 0.000 0.290 171 S C 1.096 175.790 174.600 0.157 0.000 1.276 171 S CA 1.112 59.430 58.200 0.198 0.000 1.075 171 S CB 0.125 63.456 63.200 0.218 0.000 0.849 171 S HN 1.343 nan 8.310 nan 0.000 0.494 172 W N 6.026 127.039 121.300 -0.478 0.000 2.388 172 W HA -0.105 4.553 4.660 -0.003 0.000 0.294 172 W C 1.019 177.318 176.519 -0.366 0.000 1.212 172 W CA 1.260 58.048 57.345 -0.927 0.000 1.271 172 W CB -0.482 28.197 29.460 -1.301 0.000 1.126 172 W HN 0.966 nan 8.180 nan 0.000 0.535 173 Y N 0.885 121.214 120.300 0.048 0.000 2.097 173 Y HA -0.312 4.236 4.550 -0.004 0.000 0.282 173 Y C 2.767 178.592 175.900 -0.125 0.000 1.152 173 Y CA 2.342 60.409 58.100 -0.056 0.000 1.136 173 Y CB -1.303 37.196 38.460 0.065 0.000 0.975 173 Y HN 0.063 nan 8.280 nan 0.000 0.498 174 Q N -1.168 118.724 119.800 0.153 0.000 2.016 174 Q HA -0.235 4.103 4.340 -0.004 0.000 0.200 174 Q C 2.257 178.333 176.000 0.128 0.000 0.978 174 Q CA 1.412 57.283 55.803 0.113 0.000 0.833 174 Q CB -0.430 28.382 28.738 0.124 0.000 0.895 174 Q HN 0.559 nan 8.270 nan 0.000 0.427 175 H N 0.205 119.328 119.070 0.089 0.000 2.319 175 H HA -0.134 4.420 4.556 -0.003 0.000 0.297 175 H C 2.024 177.491 175.328 0.232 0.000 1.097 175 H CA 1.579 57.771 56.048 0.240 0.000 1.285 175 H CB -0.079 29.895 29.762 0.353 0.000 1.368 175 H HN 0.056 nan 8.280 nan 0.000 0.495 176 V N 0.848 120.826 119.914 0.108 0.000 2.453 176 V HA -0.204 3.914 4.120 -0.004 0.000 0.247 176 V C 2.500 178.706 176.094 0.188 0.000 1.048 176 V CA 1.826 64.166 62.300 0.068 0.000 1.049 176 V CB -0.232 31.173 31.823 -0.697 0.000 0.672 176 V HN 0.459 nan 8.190 nan 0.000 0.457 177 Q N -0.728 119.118 119.800 0.077 0.000 2.096 177 Q HA -0.165 4.173 4.340 -0.004 0.000 0.197 177 Q C 2.220 178.307 176.000 0.145 0.000 0.964 177 Q CA 1.454 57.334 55.803 0.128 0.000 0.838 177 Q CB -0.097 28.684 28.738 0.073 0.000 0.906 177 Q HN 0.671 nan 8.270 nan 0.000 0.444 178 E N -0.010 120.226 120.200 0.059 0.000 2.077 178 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 178 E C 1.537 178.057 176.600 -0.133 0.000 0.989 178 E CA 0.984 57.337 56.400 -0.078 0.000 0.800 178 E CB -0.114 29.473 29.700 -0.187 0.000 0.746 178 E HN 0.442 nan 8.360 nan 0.000 0.452 179 W N 0.486 121.702 121.300 -0.140 0.000 2.519 179 W HA -0.089 4.569 4.660 -0.003 0.000 0.266 179 W C 2.081 178.594 176.519 -0.009 0.000 1.253 179 W CA 0.151 57.349 57.345 -0.246 0.000 1.274 179 W CB -0.171 28.778 29.460 -0.852 0.000 1.114 179 W HN 0.274 nan 8.180 nan 0.000 0.596 180 W N 1.202 122.526 121.300 0.040 0.000 2.409 180 W HA -0.153 4.505 4.660 -0.002 0.000 0.299 180 W C 1.497 177.925 176.519 -0.152 0.000 1.203 180 W CA 1.116 58.299 57.345 -0.270 0.000 1.298 180 W CB -0.046 29.191 29.460 -0.372 0.000 1.127 180 W HN -0.219 nan 8.180 nan 0.000 0.528 181 E N 1.040 121.174 120.200 -0.110 0.000 2.106 181 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 181 E C 2.045 178.534 176.600 -0.186 0.000 0.984 181 E CA 1.044 57.325 56.400 -0.198 0.000 0.806 181 E CB -1.004 28.648 29.700 -0.079 0.000 0.750 181 E HN 0.310 nan 8.360 nan 0.000 0.458 182 L N 1.249 122.384 121.223 -0.147 0.000 2.083 182 L HA -0.153 4.185 4.340 -0.004 0.000 0.209 182 L C 2.155 179.012 176.870 -0.022 0.000 1.083 182 L CA 1.937 56.708 54.840 -0.114 0.000 0.752 182 L CB -0.642 41.240 42.059 -0.295 0.000 0.899 182 L HN 0.115 nan 8.230 nan 0.000 0.433 183 S N -1.399 114.257 115.700 -0.073 0.000 2.469 183 S HA -0.190 4.277 4.470 -0.004 0.000 0.238 183 S C 2.046 176.546 174.600 -0.167 0.000 0.998 183 S CA 0.849 59.005 58.200 -0.073 0.000 0.957 183 S CB -0.460 62.679 63.200 -0.103 0.000 0.764 183 S HN 0.420 nan 8.310 nan 0.000 0.514 184 R N 1.358 121.715 120.500 -0.238 0.000 2.200 184 R HA 0.108 4.446 4.340 -0.004 0.000 0.208 184 R C 1.609 177.842 176.300 -0.111 0.000 1.033 184 R CA 1.443 57.411 56.100 -0.219 0.000 1.000 184 R CB -0.149 29.998 30.300 -0.256 0.000 0.906 184 R HN 0.728 nan 8.270 nan 0.000 0.462 185 T N -3.821 110.705 114.554 -0.047 0.000 3.337 185 T HA 0.352 4.700 4.350 -0.004 0.000 0.299 185 T C -0.421 174.178 174.700 -0.168 0.000 0.998 185 T CA -0.608 61.443 62.100 -0.082 0.000 0.948 185 T CB -0.117 68.705 68.868 -0.076 0.000 1.170 185 T HN 0.038 nan 8.240 nan 0.000 0.508 186 H N 0.816 119.871 119.070 -0.025 0.000 3.064 186 H HA 0.427 4.981 4.556 -0.003 0.000 0.352 186 H C -2.958 172.416 175.328 0.076 0.000 1.260 186 H CA -1.465 54.597 56.048 0.023 0.000 1.160 186 H CB 2.092 31.862 29.762 0.014 0.000 1.879 186 H HN -0.128 nan 8.280 nan 0.000 0.544 187 P HA 0.048 nan 4.420 nan 0.000 0.256 187 P C -0.888 176.652 177.300 0.399 0.000 1.688 187 P CA 0.137 63.424 63.100 0.313 0.000 1.162 187 P CB -0.089 31.778 31.700 0.278 0.000 1.870 188 V N 4.536 124.588 119.914 0.229 0.000 2.487 188 V HA 0.247 4.365 4.120 -0.004 0.000 0.298 188 V C 0.483 176.483 176.094 -0.157 0.000 1.028 188 V CA -0.817 61.558 62.300 0.126 0.000 0.860 188 V CB 2.753 34.707 31.823 0.218 0.000 0.991 188 V HN 0.369 nan 8.190 nan 0.000 0.427 189 L N 5.350 126.284 121.223 -0.483 0.000 2.328 189 L HA 0.415 4.752 4.340 -0.004 0.000 0.280 189 L C -0.928 175.824 176.870 -0.197 0.000 1.111 189 L CA -0.501 53.983 54.840 -0.594 0.000 0.909 189 L CB 0.176 41.602 42.059 -1.055 0.000 1.277 189 L HN 0.732 nan 8.230 nan 0.000 0.433 190 Y N 5.341 125.565 120.300 -0.127 0.000 2.539 190 Y HA 0.278 4.826 4.550 -0.004 0.000 0.352 190 Y C -0.200 175.594 175.900 -0.177 0.000 1.004 190 Y CA 0.061 58.140 58.100 -0.035 0.000 1.278 190 Y CB 0.292 38.849 38.460 0.160 0.000 1.136 190 Y HN 0.433 nan 8.280 nan 0.000 0.528 191 L N 5.138 126.149 121.223 -0.352 0.000 2.332 191 L HA 0.538 4.876 4.340 -0.004 0.000 0.269 191 L C -1.076 175.467 176.870 -0.545 0.000 1.016 191 L CA -1.076 53.579 54.840 -0.308 0.000 0.809 191 L CB 1.377 43.297 42.059 -0.233 0.000 1.280 191 L HN 0.361 nan 8.230 nan 0.000 0.447 192 F N -0.753 119.176 119.950 -0.034 0.000 2.507 192 F HA 0.246 4.771 4.527 -0.004 0.000 0.325 192 F C 0.577 176.391 175.800 0.024 0.000 1.116 192 F CA -0.520 57.496 58.000 0.026 0.000 0.930 192 F CB 1.250 40.258 39.000 0.012 0.000 1.146 192 F HN 0.294 nan 8.300 nan 0.000 0.447 193 Y N 1.717 122.087 120.300 0.115 0.000 2.151 193 Y HA -0.290 4.257 4.550 -0.004 0.000 0.284 193 Y C 1.946 177.867 175.900 0.035 0.000 1.166 193 Y CA 2.182 60.291 58.100 0.015 0.000 1.163 193 Y CB 0.110 38.621 38.460 0.086 0.000 0.974 193 Y HN 0.651 nan 8.280 nan 0.000 0.511 194 E N 0.181 120.574 120.200 0.321 0.000 2.097 194 E HA -0.224 4.123 4.350 -0.004 0.000 0.196 194 E C 1.736 178.373 176.600 0.062 0.000 1.000 194 E CA 1.724 58.247 56.400 0.204 0.000 0.804 194 E CB -0.372 29.451 29.700 0.206 0.000 0.740 194 E HN 0.530 nan 8.360 nan 0.000 0.454 195 D N -0.433 119.997 120.400 0.051 0.000 2.264 195 D HA -0.092 4.546 4.640 -0.004 0.000 0.208 195 D C 1.680 177.913 176.300 -0.111 0.000 0.966 195 D CA 0.840 54.837 54.000 -0.006 0.000 0.864 195 D CB -0.097 40.730 40.800 0.044 0.000 0.933 195 D HN 0.285 nan 8.370 nan 0.000 0.499 196 M N -0.071 119.369 119.600 -0.267 0.000 2.349 196 M HA -0.039 4.439 4.480 -0.004 0.000 0.266 196 M C 1.937 178.004 176.300 -0.388 0.000 1.076 196 M CA 0.734 55.722 55.300 -0.520 0.000 1.126 196 M CB 0.250 32.209 32.600 -1.068 0.000 1.392 196 M HN -0.195 nan 8.290 nan 0.000 0.440 197 K N 0.771 121.042 120.400 -0.215 0.000 2.021 197 K HA -0.039 4.279 4.320 -0.004 0.000 0.205 197 K C 1.701 178.335 176.600 0.057 0.000 1.047 197 K CA 1.337 57.658 56.287 0.056 0.000 0.943 197 K CB -0.305 32.255 32.500 0.100 0.000 0.725 197 K HN 0.403 nan 8.250 nan 0.000 0.439 198 E N 0.560 120.774 120.200 0.024 0.000 2.204 198 E HA -0.118 4.230 4.350 -0.004 0.000 0.194 198 E C 0.301 176.910 176.600 0.016 0.000 0.989 198 E CA 0.590 57.006 56.400 0.027 0.000 0.824 198 E CB 0.070 29.785 29.700 0.025 0.000 0.756 198 E HN 0.059 nan 8.360 nan 0.000 0.477 199 N N -0.899 117.798 118.700 -0.004 0.000 2.839 199 N HA 0.105 4.842 4.740 -0.004 0.000 0.230 199 N C -2.557 172.937 175.510 -0.027 0.000 1.388 199 N CA -1.352 51.696 53.050 -0.004 0.000 0.747 199 N CB 0.994 39.480 38.487 -0.003 0.000 1.411 199 N HN -0.256 nan 8.380 nan 0.000 0.556 200 P HA -0.103 nan 4.420 nan 0.000 0.216 200 P C 1.484 178.777 177.300 -0.013 0.000 1.153 200 P CA 1.974 65.064 63.100 -0.016 0.000 0.848 200 P CB 0.414 32.166 31.700 0.085 0.000 0.787 201 K N 1.078 121.483 120.400 0.009 0.000 1.977 201 K HA -0.247 4.071 4.320 -0.004 0.000 0.218 201 K C 2.171 178.772 176.600 0.003 0.000 1.051 201 K CA 2.594 58.888 56.287 0.012 0.000 0.953 201 K CB -2.030 30.480 32.500 0.016 0.000 0.727 201 K HN 0.257 nan 8.250 nan 0.000 0.445 202 R N 0.919 121.419 120.500 -0.000 0.000 2.159 202 R HA -0.103 4.235 4.340 -0.004 0.000 0.237 202 R C 1.982 178.277 176.300 -0.007 0.000 1.131 202 R CA 1.967 58.068 56.100 0.002 0.000 0.982 202 R CB -0.101 30.203 30.300 0.006 0.000 0.868 202 R HN 0.586 nan 8.270 nan 0.000 0.453 203 E N 0.790 120.971 120.200 -0.033 0.000 2.107 203 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 203 E C 2.089 178.659 176.600 -0.050 0.000 0.982 203 E CA 1.162 57.526 56.400 -0.060 0.000 0.809 203 E CB -0.132 29.490 29.700 -0.130 0.000 0.756 203 E HN 0.482 nan 8.360 nan 0.000 0.459 204 I N 0.974 121.522 120.570 -0.036 0.000 2.493 204 I HA -0.255 3.912 4.170 -0.004 0.000 0.254 204 I C 2.519 178.647 176.117 0.019 0.000 1.160 204 I CA 0.781 62.076 61.300 -0.008 0.000 1.445 204 I CB -0.052 37.954 38.000 0.010 0.000 1.086 204 I HN 0.055 nan 8.210 nan 0.000 0.433 205 Q N 1.516 121.327 119.800 0.018 0.000 2.046 205 Q HA -0.168 4.170 4.340 -0.004 0.000 0.200 205 Q C 2.063 178.090 176.000 0.045 0.000 0.975 205 Q CA 1.714 57.535 55.803 0.032 0.000 0.836 205 Q CB -0.020 28.733 28.738 0.026 0.000 0.896 205 Q HN 0.301 nan 8.270 nan 0.000 0.428 206 K N -0.164 120.257 120.400 0.035 0.000 2.032 206 K HA -0.144 4.174 4.320 -0.004 0.000 0.209 206 K C 2.084 178.736 176.600 0.088 0.000 1.048 206 K CA 1.637 57.952 56.287 0.047 0.000 0.927 206 K CB -0.309 32.197 32.500 0.011 0.000 0.712 206 K HN 0.271 nan 8.250 nan 0.000 0.441 207 I N 1.125 121.737 120.570 0.070 0.000 2.226 207 I HA -0.297 3.870 4.170 -0.004 0.000 0.245 207 I C 2.261 178.481 176.117 0.171 0.000 1.100 207 I CA 1.211 62.587 61.300 0.127 0.000 1.374 207 I CB -0.294 37.744 38.000 0.062 0.000 1.057 207 I HN 0.139 nan 8.210 nan 0.000 0.413 208 L N 0.336 121.626 121.223 0.111 0.000 2.017 208 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 208 L C 2.423 179.351 176.870 0.096 0.000 1.073 208 L CA 1.537 56.433 54.840 0.094 0.000 0.745 208 L CB -0.528 41.569 42.059 0.063 0.000 0.894 208 L HN 0.242 nan 8.230 nan 0.000 0.432 209 E N -0.822 119.442 120.200 0.107 0.000 2.338 209 E HA -0.207 4.141 4.350 -0.004 0.000 0.197 209 E C 1.817 178.516 176.600 0.164 0.000 1.007 209 E CA 0.791 57.255 56.400 0.106 0.000 0.849 209 E CB 0.006 29.762 29.700 0.094 0.000 0.774 209 E HN 0.367 nan 8.360 nan 0.000 0.506 210 F N 1.090 121.058 119.950 0.031 0.000 2.147 210 F HA -0.098 4.426 4.527 -0.004 0.000 0.291 210 F C 2.103 177.929 175.800 0.044 0.000 1.093 210 F CA 1.028 59.050 58.000 0.037 0.000 1.263 210 F CB -0.344 38.679 39.000 0.038 0.000 1.036 210 F HN -0.117 nan 8.300 nan 0.000 0.481 211 V N -1.180 118.701 119.914 -0.055 0.000 3.217 211 V HA 0.292 4.410 4.120 -0.004 0.000 0.264 211 V C 1.645 177.677 176.094 -0.103 0.000 1.135 211 V CA 0.867 63.082 62.300 -0.142 0.000 1.142 211 V CB -1.069 30.793 31.823 0.065 0.000 0.754 211 V HN 0.772 nan 8.190 nan 0.000 0.484 212 G N 0.484 109.256 108.800 -0.047 0.000 2.137 212 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.237 212 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.237 212 G C 0.123 175.001 174.900 -0.037 0.000 1.002 212 G CA 0.350 45.425 45.100 -0.042 0.000 0.702 212 G HN 0.702 nan 8.290 nan 0.000 0.515 213 R N -0.706 119.784 120.500 -0.017 0.000 2.902 213 R HA 0.833 5.171 4.340 -0.004 0.000 0.258 213 R C -0.315 175.989 176.300 0.007 0.000 1.071 213 R CA -0.301 55.787 56.100 -0.021 0.000 1.024 213 R CB 1.813 32.090 30.300 -0.037 0.000 1.184 213 R HN 0.200 nan 8.270 nan 0.000 0.492 214 S N 0.196 115.898 115.700 0.004 0.000 2.599 214 S HA 0.632 5.100 4.470 -0.004 0.000 0.294 214 S C -1.418 173.192 174.600 0.018 0.000 1.094 214 S CA -0.612 57.596 58.200 0.013 0.000 0.931 214 S CB 1.138 64.342 63.200 0.007 0.000 1.093 214 S HN 0.272 nan 8.310 nan 0.000 0.488 263 D N 0.234 120.502 120.400 -0.221 0.000 2.317 263 D HA 0.003 4.641 4.640 -0.004 0.000 0.211 263 D C 2.196 178.421 176.300 -0.123 0.000 0.966 263 D CA 0.846 54.766 54.000 -0.134 0.000 0.876 263 D CB 0.092 40.889 40.800 -0.004 0.000 0.927 263 D HN 0.684 nan 8.370 nan 0.000 0.519 264 W N 1.514 122.758 121.300 -0.093 0.000 2.519 264 W HA 0.031 4.689 4.660 -0.003 0.000 0.266 264 W C 1.006 177.499 176.519 -0.043 0.000 1.253 264 W CA 0.196 57.488 57.345 -0.088 0.000 1.274 264 W CB -0.572 28.769 29.460 -0.198 0.000 1.114 264 W HN -0.071 nan 8.180 nan 0.000 0.596 265 K N 1.122 121.055 120.400 -0.779 0.000 2.211 265 K HA -0.152 4.166 4.320 -0.004 0.000 0.204 265 K C 2.108 178.579 176.600 -0.215 0.000 1.047 265 K CA 2.428 58.312 56.287 -0.672 0.000 0.935 265 K CB -0.480 31.497 32.500 -0.871 0.000 0.728 265 K HN 0.211 nan 8.250 nan 0.000 0.452 266 T N -2.653 111.798 114.554 -0.171 0.000 3.148 266 T HA 0.048 4.396 4.350 -0.004 0.000 0.253 266 T C 1.475 176.130 174.700 -0.074 0.000 1.134 266 T CA 0.793 62.831 62.100 -0.102 0.000 1.051 266 T CB 0.225 69.032 68.868 -0.101 0.000 0.959 266 T HN -0.025 nan 8.240 nan 0.000 0.525 267 T N 0.140 114.664 114.554 -0.051 0.000 3.058 267 T HA 0.356 4.704 4.350 -0.004 0.000 0.247 267 T C -0.045 174.596 174.700 -0.098 0.000 0.987 267 T CA -0.392 61.579 62.100 -0.215 0.000 1.062 267 T CB -0.085 68.494 68.868 -0.482 0.000 1.048 267 T HN 0.298 nan 8.240 nan 0.000 0.468 268 F N 3.912 123.885 119.950 0.039 0.000 2.504 268 F HA 0.303 4.828 4.527 -0.004 0.000 0.369 268 F C 1.458 177.368 175.800 0.184 0.000 1.082 268 F CA -0.638 57.520 58.000 0.263 0.000 1.216 268 F CB 0.415 39.641 39.000 0.376 0.000 1.108 268 F HN 0.033 nan 8.300 nan 0.000 0.554 269 T N 0.020 114.764 114.554 0.318 0.000 2.849 269 T HA 0.261 4.609 4.350 -0.004 0.000 0.284 269 T C 1.133 175.971 174.700 0.230 0.000 1.004 269 T CA -0.935 61.289 62.100 0.206 0.000 1.021 269 T CB 1.269 70.224 68.868 0.145 0.000 1.013 269 T HN 0.305 nan 8.240 nan 0.000 0.527 270 V N 1.598 121.607 119.914 0.159 0.000 2.490 270 V HA -0.097 4.020 4.120 -0.004 0.000 0.250 270 V C 2.993 179.174 176.094 0.144 0.000 1.061 270 V CA 2.056 64.444 62.300 0.146 0.000 1.064 270 V CB -1.720 30.160 31.823 0.095 0.000 0.670 270 V HN 1.067 nan 8.190 nan 0.000 0.461 271 A N -0.502 122.393 122.820 0.124 0.000 1.873 271 A HA -0.247 4.071 4.320 -0.004 0.000 0.215 271 A C 2.213 179.877 177.584 0.133 0.000 1.186 271 A CA 1.721 53.820 52.037 0.103 0.000 0.616 271 A CB -0.451 18.592 19.000 0.071 0.000 0.823 271 A HN 0.572 nan 8.150 nan 0.000 0.442 272 Q N -0.809 119.086 119.800 0.158 0.000 2.084 272 Q HA -0.214 4.123 4.340 -0.004 0.000 0.202 272 Q C 2.079 178.299 176.000 0.366 0.000 0.978 272 Q CA 1.649 57.565 55.803 0.187 0.000 0.844 272 Q CB -0.266 28.534 28.738 0.103 0.000 0.898 272 Q HN 0.758 nan 8.270 nan 0.000 0.426 273 N N 0.551 119.503 118.700 0.421 0.000 2.188 273 N HA -0.169 4.569 4.740 -0.004 0.000 0.184 273 N C 1.346 177.001 175.510 0.243 0.000 1.018 273 N CA 1.226 54.488 53.050 0.353 0.000 0.858 273 N CB 0.175 38.839 38.487 0.296 0.000 0.989 273 N HN 0.225 nan 8.380 nan 0.000 0.426 274 E N -0.265 120.053 120.200 0.195 0.000 2.107 274 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 274 E C 1.996 178.686 176.600 0.149 0.000 0.982 274 E CA 0.571 57.058 56.400 0.145 0.000 0.809 274 E CB -0.063 29.702 29.700 0.108 0.000 0.756 274 E HN 0.350 nan 8.360 nan 0.000 0.459 275 R N 0.235 120.831 120.500 0.160 0.000 2.115 275 R HA -0.144 4.194 4.340 -0.004 0.000 0.230 275 R C 2.089 178.486 176.300 0.162 0.000 1.111 275 R CA 0.965 57.142 56.100 0.127 0.000 0.976 275 R CB -0.207 30.152 30.300 0.100 0.000 0.870 275 R HN 0.129 nan 8.270 nan 0.000 0.445 276 F N 1.609 121.621 119.950 0.103 0.000 2.128 276 F HA -0.093 4.432 4.527 -0.004 0.000 0.295 276 F C 1.407 177.268 175.800 0.101 0.000 1.100 276 F CA 1.857 59.930 58.000 0.122 0.000 1.260 276 F CB -0.209 38.884 39.000 0.155 0.000 1.009 276 F HN 0.043 nan 8.300 nan 0.000 0.476 277 D N 0.353 120.960 120.400 0.344 0.000 2.144 277 D HA -0.149 4.488 4.640 -0.004 0.000 0.199 277 D C 2.288 178.684 176.300 0.159 0.000 0.984 277 D CA 1.435 55.566 54.000 0.219 0.000 0.834 277 D CB -0.509 40.370 40.800 0.132 0.000 0.955 277 D HN 0.367 nan 8.370 nan 0.000 0.465 278 A N 0.418 123.303 122.820 0.107 0.000 1.897 278 A HA -0.171 4.147 4.320 -0.004 0.000 0.215 278 A C 1.938 179.532 177.584 0.016 0.000 1.181 278 A CA 1.885 53.959 52.037 0.062 0.000 0.620 278 A CB -0.674 18.353 19.000 0.045 0.000 0.821 278 A HN 0.245 nan 8.150 nan 0.000 0.443 279 D N -2.194 118.187 120.400 -0.030 0.000 2.144 279 D HA -0.210 4.427 4.640 -0.004 0.000 0.200 279 D C 1.722 177.911 176.300 -0.184 0.000 0.978 279 D CA 1.381 55.299 54.000 -0.136 0.000 0.833 279 D CB -0.233 40.450 40.800 -0.195 0.000 0.961 279 D HN 0.503 nan 8.370 nan 0.000 0.470 280 Y N 0.708 120.860 120.300 -0.248 0.000 2.200 280 Y HA -0.033 4.515 4.550 -0.003 0.000 0.290 280 Y C 2.148 178.028 175.900 -0.033 0.000 1.137 280 Y CA 1.618 59.639 58.100 -0.131 0.000 1.163 280 Y CB -0.618 37.822 38.460 -0.033 0.000 0.988 280 Y HN 0.046 nan 8.280 nan 0.000 0.518 281 A N 0.814 123.754 122.820 0.199 0.000 1.940 281 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 281 A C 2.116 179.692 177.584 -0.014 0.000 1.176 281 A CA 2.135 54.249 52.037 0.128 0.000 0.631 281 A CB -0.805 18.268 19.000 0.123 0.000 0.814 281 A HN 0.773 nan 8.150 nan 0.000 0.446 282 E N -0.432 119.729 120.200 -0.065 0.000 2.140 282 E HA -0.066 4.281 4.350 -0.004 0.000 0.191 282 E C 1.803 178.317 176.600 -0.142 0.000 0.973 282 E CA 0.827 57.173 56.400 -0.089 0.000 0.829 282 E CB -0.287 29.365 29.700 -0.080 0.000 0.781 282 E HN 0.539 nan 8.360 nan 0.000 0.466 283 K N 0.021 120.279 120.400 -0.237 0.000 2.148 283 K HA 0.053 4.371 4.320 -0.004 0.000 0.204 283 K C 1.822 178.296 176.600 -0.210 0.000 1.050 283 K CA 0.985 57.107 56.287 -0.275 0.000 0.942 283 K CB 0.044 32.233 32.500 -0.518 0.000 0.724 283 K HN 0.176 nan 8.250 nan 0.000 0.446 284 M N 0.555 119.993 119.600 -0.270 0.000 2.563 284 M HA 0.123 4.601 4.480 -0.004 0.000 0.231 284 M C 0.197 176.439 176.300 -0.097 0.000 1.136 284 M CA 0.042 55.210 55.300 -0.219 0.000 1.026 284 M CB -0.373 31.946 32.600 -0.468 0.000 1.597 284 M HN -0.077 nan 8.290 nan 0.000 0.495 285 A N 0.746 123.519 122.820 -0.078 0.000 2.522 285 A HA 0.442 4.760 4.320 -0.004 0.000 0.256 285 A C 1.217 178.793 177.584 -0.013 0.000 1.086 285 A CA 0.652 52.671 52.037 -0.030 0.000 0.763 285 A CB -0.648 18.334 19.000 -0.031 0.000 1.024 285 A HN 0.797 nan 8.150 nan 0.000 0.502 286 G N 0.352 109.158 108.800 0.010 0.000 2.473 286 G HA2 0.069 4.027 3.960 -0.004 0.000 0.289 286 G HA3 0.069 4.027 3.960 -0.004 0.000 0.289 286 G C -0.158 174.766 174.900 0.040 0.000 1.084 286 G CA 0.187 45.301 45.100 0.024 0.000 1.215 286 G HN 2.341 nan 8.290 nan 0.000 0.527 287 C N 1.905 121.239 119.300 0.056 0.000 3.072 287 C HA 0.559 5.017 4.460 -0.004 0.000 0.400 287 C C 1.593 176.625 174.990 0.070 0.000 1.075 287 C CA 0.367 59.436 59.018 0.086 0.000 1.272 287 C CB -0.034 27.734 27.740 0.047 0.000 1.670 287 C HN 1.678 nan 8.230 nan 0.000 0.516 288 S N 3.790 119.586 115.700 0.160 0.000 2.559 288 S HA -0.082 4.386 4.470 -0.004 0.000 0.250 288 S C 0.728 175.264 174.600 -0.106 0.000 0.977 288 S CA 0.538 58.819 58.200 0.135 0.000 0.958 288 S CB -0.525 62.876 63.200 0.334 0.000 0.751 288 S HN 0.795 nan 8.310 nan 0.000 0.534 289 L N 1.987 122.991 121.223 -0.366 0.000 2.525 289 L HA 0.195 4.532 4.340 -0.004 0.000 0.278 289 L C 0.480 177.258 176.870 -0.154 0.000 1.218 289 L CA 0.162 54.683 54.840 -0.532 0.000 0.878 289 L CB 0.725 42.582 42.059 -0.337 0.000 1.127 289 L HN 0.242 nan 8.230 nan 0.000 0.492 290 S N 2.973 118.495 115.700 -0.296 0.000 2.668 290 S HA 0.487 4.955 4.470 -0.004 0.000 0.277 290 S C -0.782 173.580 174.600 -0.397 0.000 1.170 290 S CA -0.594 57.524 58.200 -0.138 0.000 0.994 290 S CB 0.518 63.637 63.200 -0.136 0.000 1.051 290 S HN 0.335 nan 8.310 nan 0.000 0.484 291 F N 3.491 123.382 119.950 -0.098 0.000 2.461 291 F HA 0.424 4.949 4.527 -0.004 0.000 0.321 291 F C 1.290 177.026 175.800 -0.107 0.000 1.203 291 F CA -0.632 57.289 58.000 -0.132 0.000 1.238 291 F CB 0.121 39.147 39.000 0.044 0.000 1.528 291 F HN 0.710 nan 8.300 nan 0.000 0.554 292 R N 0.640 121.112 120.500 -0.048 0.000 2.587 292 R HA 0.438 4.776 4.340 -0.004 0.000 0.268 292 R C 0.488 176.801 176.300 0.022 0.000 0.978 292 R CA 0.877 56.966 56.100 -0.019 0.000 1.097 292 R CB -1.189 29.072 30.300 -0.064 0.000 0.917 292 R HN 0.719 nan 8.270 nan 0.000 0.414 293 S N 0.000 115.720 115.700 0.033 0.000 2.498 293 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 293 S CA 0.000 58.230 58.200 0.049 0.000 1.107 293 S CB 0.000 63.236 63.200 0.061 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517