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 1u0w_1_D DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQAMLAME DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCS TTTPDLPGAD YQLTKLLGLR DATA SEQUENCE PYVKRVGVFQ HGCFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLKGAV PDIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.094 176.094 0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 S N -0.054 115.646 115.700 0.001 0.000 2.632 3 S HA 0.660 5.131 4.470 0.000 0.000 0.267 3 S C 1.229 175.829 174.600 0.001 0.000 1.276 3 S CA 0.118 58.318 58.200 0.001 0.000 0.998 3 S CB 1.910 65.111 63.200 0.001 0.000 0.953 3 S HN 0.801 nan 8.310 nan 0.000 0.547 4 V N 1.688 121.603 119.914 0.001 0.000 2.295 4 V HA -0.152 3.968 4.120 0.000 0.000 0.246 4 V C 2.794 178.890 176.094 0.002 0.000 1.049 4 V CA 2.231 64.532 62.300 0.002 0.000 1.024 4 V CB -1.689 30.135 31.823 0.002 0.000 0.648 4 V HN 0.948 nan 8.190 nan 0.000 0.447 5 S N -0.475 115.226 115.700 0.002 0.000 2.372 5 S HA -0.329 4.141 4.470 0.000 0.000 0.227 5 S C 2.032 176.634 174.600 0.003 0.000 1.044 5 S CA 2.215 60.416 58.200 0.003 0.000 1.050 5 S CB -0.334 62.868 63.200 0.003 0.000 0.901 5 S HN 0.722 nan 8.310 nan 0.000 0.447 6 E N 0.461 120.663 120.200 0.003 0.000 2.051 6 E HA -0.094 4.257 4.350 0.000 0.000 0.192 6 E C 1.981 178.584 176.600 0.004 0.000 0.991 6 E CA 1.101 57.503 56.400 0.003 0.000 0.799 6 E CB -0.164 29.537 29.700 0.003 0.000 0.748 6 E HN 0.479 nan 8.360 nan 0.000 0.449 7 I N 0.250 120.823 120.570 0.004 0.000 2.163 7 I HA -0.292 3.878 4.170 0.000 0.000 0.243 7 I C 2.609 178.730 176.117 0.006 0.000 1.085 7 I CA 1.117 62.420 61.300 0.004 0.000 1.347 7 I CB -0.227 37.775 38.000 0.003 0.000 1.044 7 I HN 0.054 nan 8.210 nan 0.000 0.408 8 R N 1.536 122.040 120.500 0.006 0.000 2.096 8 R HA -0.232 4.108 4.340 0.000 0.000 0.240 8 R C 2.209 178.513 176.300 0.007 0.000 1.139 8 R CA 1.852 57.956 56.100 0.006 0.000 0.952 8 R CB -0.385 29.918 30.300 0.005 0.000 0.854 8 R HN 0.208 nan 8.270 nan 0.000 0.436 9 K N -0.876 119.528 120.400 0.006 0.000 2.032 9 K HA -0.087 4.233 4.320 0.000 0.000 0.209 9 K C 1.685 178.290 176.600 0.008 0.000 1.048 9 K CA 1.607 57.898 56.287 0.007 0.000 0.927 9 K CB -0.239 32.265 32.500 0.006 0.000 0.712 9 K HN 0.291 nan 8.250 nan 0.000 0.441 10 A N 0.413 123.238 122.820 0.008 0.000 2.206 10 A HA -0.093 4.227 4.320 0.000 0.000 0.211 10 A C 1.801 179.393 177.584 0.013 0.000 1.158 10 A CA 0.801 52.844 52.037 0.010 0.000 0.761 10 A CB -0.172 18.833 19.000 0.008 0.000 0.801 10 A HN 0.478 nan 8.150 nan 0.000 0.473 11 Q N -0.041 119.767 119.800 0.013 0.000 2.349 11 Q HA 0.013 4.353 4.340 0.000 0.000 0.209 11 Q C 1.021 177.032 176.000 0.019 0.000 0.920 11 Q CA -0.012 55.801 55.803 0.017 0.000 0.901 11 Q CB 0.160 28.907 28.738 0.016 0.000 1.021 11 Q HN 0.812 nan 8.270 nan 0.000 0.519 12 R N -0.336 120.172 120.500 0.013 0.000 2.577 12 R HA 0.612 4.952 4.340 0.000 0.000 0.269 12 R C -0.521 175.785 176.300 0.009 0.000 1.084 12 R CA -0.029 56.077 56.100 0.009 0.000 1.163 12 R CB 0.684 30.987 30.300 0.005 0.000 1.100 12 R HN -0.025 nan 8.270 nan 0.000 0.547 13 A N 0.640 123.462 122.820 0.003 0.000 2.252 13 A HA 0.192 4.512 4.320 0.000 0.000 0.305 13 A C 0.454 178.041 177.584 0.005 0.000 1.097 13 A CA -0.464 51.576 52.037 0.004 0.000 0.849 13 A CB 1.056 20.053 19.000 -0.005 0.000 1.142 13 A HN 0.959 nan 8.150 nan 0.000 0.499 14 E N 0.025 120.231 120.200 0.009 0.000 2.094 14 E HA 0.235 4.585 4.350 0.000 0.000 0.193 14 E C 1.137 177.745 176.600 0.013 0.000 0.950 14 E CA 1.178 57.585 56.400 0.012 0.000 0.842 14 E CB -0.289 29.419 29.700 0.014 0.000 0.816 14 E HN 0.805 nan 8.360 nan 0.000 0.465 15 G N 0.532 109.340 108.800 0.014 0.000 2.531 15 G HA2 0.419 4.379 3.960 0.000 0.000 0.281 15 G HA3 0.419 4.379 3.960 0.000 0.000 0.281 15 G C -2.360 172.550 174.900 0.016 0.000 1.382 15 G CA -1.011 44.101 45.100 0.019 0.000 1.045 15 G HN 0.143 nan 8.290 nan 0.000 0.533 16 P HA 0.346 nan 4.420 nan 0.000 0.278 16 P C -0.278 177.029 177.300 0.012 0.000 1.238 16 P CA -0.085 63.031 63.100 0.027 0.000 0.794 16 P CB 1.190 32.922 31.700 0.053 0.000 0.955 17 A N 3.033 125.851 122.820 -0.003 0.000 2.548 17 A HA 0.292 4.612 4.320 0.000 0.000 0.247 17 A C 0.349 177.931 177.584 -0.004 0.000 1.067 17 A CA 0.671 52.694 52.037 -0.024 0.000 0.757 17 A CB -0.845 18.128 19.000 -0.045 0.000 0.996 17 A HN 0.522 nan 8.150 nan 0.000 0.504 18 T N 3.712 118.258 114.554 -0.014 0.000 2.807 18 T HA 0.463 4.813 4.350 0.000 0.000 0.279 18 T C 0.074 174.764 174.700 -0.017 0.000 0.993 18 T CA -0.169 61.934 62.100 0.005 0.000 0.970 18 T CB 0.816 69.687 68.868 0.006 0.000 0.950 18 T HN 0.466 nan 8.240 nan 0.000 0.441 19 I N 4.036 124.621 120.570 0.026 0.000 2.452 19 I HA 0.141 4.312 4.170 0.000 0.000 0.287 19 I C 0.877 176.986 176.117 -0.013 0.000 1.079 19 I CA -0.001 61.304 61.300 0.008 0.000 1.387 19 I CB 0.707 38.769 38.000 0.104 0.000 1.404 19 I HN 0.585 nan 8.210 nan 0.000 0.522 20 L N 6.480 127.655 121.223 -0.080 0.000 2.638 20 L HA 0.492 4.832 4.340 0.000 0.000 0.232 20 L C 0.585 177.435 176.870 -0.033 0.000 1.099 20 L CA 0.037 54.841 54.840 -0.061 0.000 0.883 20 L CB 0.123 42.115 42.059 -0.111 0.000 1.136 20 L HN 0.745 nan 8.230 nan 0.000 0.492 21 A N 0.482 123.265 122.820 -0.062 0.000 2.597 21 A HA 0.750 5.070 4.320 0.000 0.000 0.292 21 A C -1.584 175.972 177.584 -0.048 0.000 1.057 21 A CA -0.357 51.664 52.037 -0.026 0.000 0.674 21 A CB 1.252 20.263 19.000 0.018 0.000 1.278 21 A HN 0.017 nan 8.150 nan 0.000 0.416 22 I N 0.744 121.289 120.570 -0.042 0.000 2.610 22 I HA 0.606 4.776 4.170 0.000 0.000 0.289 22 I C 0.233 176.288 176.117 -0.104 0.000 1.163 22 I CA -0.431 60.824 61.300 -0.076 0.000 1.044 22 I CB 2.572 40.535 38.000 -0.060 0.000 1.251 22 I HN 0.924 nan 8.210 nan 0.000 0.424 23 G N 2.977 111.693 108.800 -0.140 0.000 2.591 23 G HA2 0.754 4.715 3.960 0.000 0.000 0.306 23 G HA3 0.754 4.715 3.960 0.000 0.000 0.306 23 G C -0.771 173.974 174.900 -0.258 0.000 1.334 23 G CA -0.464 44.541 45.100 -0.158 0.000 0.981 23 G HN 0.559 nan 8.290 nan 0.000 0.491 24 T N -1.733 112.623 114.554 -0.329 0.000 2.888 24 T HA 0.916 5.266 4.350 0.000 0.000 0.288 24 T C -0.263 174.302 174.700 -0.225 0.000 1.063 24 T CA -0.398 61.414 62.100 -0.480 0.000 1.010 24 T CB 2.153 70.311 68.868 -1.183 0.000 1.214 24 T HN 2.001 nan 8.240 nan 0.000 0.533 25 A N 0.945 123.705 122.820 -0.099 0.000 2.605 25 A HA 0.787 5.107 4.320 0.000 0.000 0.294 25 A C -1.606 176.020 177.584 0.070 0.000 1.062 25 A CA -1.103 50.927 52.037 -0.012 0.000 0.682 25 A CB 1.106 20.097 19.000 -0.015 0.000 1.278 25 A HN 0.949 nan 8.150 nan 0.000 0.410 26 N N 0.243 118.944 118.700 0.001 0.000 2.494 26 N HA 0.705 5.445 4.740 0.000 0.000 0.270 26 N C -3.168 172.362 175.510 0.033 0.000 1.285 26 N CA -1.185 51.866 53.050 0.002 0.000 0.812 26 N CB 1.958 40.322 38.487 -0.204 0.000 1.557 26 N HN 0.400 nan 8.380 nan 0.000 0.487 27 P HA 0.097 nan 4.420 nan 0.000 0.269 27 P C -0.022 177.397 177.300 0.197 0.000 1.215 27 P CA -0.148 63.055 63.100 0.173 0.000 0.780 27 P CB 0.597 32.435 31.700 0.230 0.000 0.898 28 A N 2.330 125.241 122.820 0.152 0.000 1.969 28 A HA -0.147 4.173 4.320 0.000 0.000 0.218 28 A C 1.218 178.923 177.584 0.201 0.000 1.169 28 A CA 1.073 53.203 52.037 0.155 0.000 0.635 28 A CB -1.139 17.915 19.000 0.090 0.000 0.810 28 A HN 0.641 nan 8.150 nan 0.000 0.445 29 N N 0.240 119.027 118.700 0.146 0.000 2.412 29 N HA 0.059 4.799 4.740 0.000 0.000 0.279 29 N C -0.697 174.844 175.510 0.050 0.000 1.287 29 N CA 0.045 53.137 53.050 0.069 0.000 0.948 29 N CB -0.322 38.166 38.487 0.001 0.000 1.255 29 N HN 0.303 nan 8.380 nan 0.000 0.485 30 C N 4.768 124.054 119.300 -0.024 0.000 2.347 30 C HA 0.510 4.970 4.460 0.000 0.000 0.353 30 C C -0.250 174.588 174.990 -0.254 0.000 1.273 30 C CA -0.594 58.246 59.018 -0.295 0.000 1.861 30 C CB -0.860 26.757 27.740 -0.204 0.000 2.420 30 C HN 0.481 nan 8.230 nan 0.000 0.542 31 V N 7.692 127.418 119.914 -0.313 0.000 2.334 31 V HA 0.335 4.455 4.120 0.000 0.000 0.281 31 V C -0.051 175.935 176.094 -0.180 0.000 1.016 31 V CA -0.422 61.763 62.300 -0.191 0.000 0.832 31 V CB 1.180 32.917 31.823 -0.143 0.000 0.999 31 V HN 0.770 nan 8.190 nan 0.000 0.439 32 E N 3.150 123.290 120.200 -0.100 0.000 2.344 32 E HA 0.046 4.396 4.350 0.000 0.000 0.270 32 E C 0.728 177.317 176.600 -0.018 0.000 1.021 32 E CA -0.037 56.318 56.400 -0.075 0.000 0.887 32 E CB 1.548 31.225 29.700 -0.038 0.000 0.997 32 E HN 0.674 nan 8.360 nan 0.000 0.429 33 Q N 3.097 122.861 119.800 -0.060 0.000 2.020 33 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 33 Q C 1.873 177.893 176.000 0.033 0.000 0.982 33 Q CA 2.446 58.227 55.803 -0.036 0.000 0.838 33 Q CB -0.338 28.347 28.738 -0.089 0.000 0.899 33 Q HN 0.660 nan 8.270 nan 0.000 0.423 34 S N -0.840 114.861 115.700 0.002 0.000 2.406 34 S HA -0.280 4.190 4.470 0.000 0.000 0.242 34 S C 1.730 176.358 174.600 0.048 0.000 1.079 34 S CA 2.135 60.341 58.200 0.010 0.000 1.133 34 S CB -1.538 61.662 63.200 -0.000 0.000 1.005 34 S HN 0.632 nan 8.310 nan 0.000 0.443 35 T N -3.451 111.155 114.554 0.086 0.000 3.214 35 T HA 0.334 4.684 4.350 0.000 0.000 0.264 35 T C 0.883 175.719 174.700 0.227 0.000 1.012 35 T CA -0.293 61.881 62.100 0.122 0.000 0.901 35 T CB -0.279 68.646 68.868 0.096 0.000 1.070 35 T HN 0.376 nan 8.240 nan 0.000 0.561 36 Y N 3.201 123.573 120.300 0.120 0.000 2.163 36 Y HA 0.133 4.683 4.550 0.000 0.000 0.288 36 Y C -1.050 175.107 175.900 0.429 0.000 1.136 36 Y CA 0.784 59.035 58.100 0.251 0.000 1.147 36 Y CB -1.208 37.353 38.460 0.168 0.000 0.987 36 Y HN 0.216 nan 8.280 nan 0.000 0.509 37 P HA -0.189 nan 4.420 nan 0.000 0.218 37 P C 1.187 178.669 177.300 0.304 0.000 1.154 37 P CA 2.431 65.779 63.100 0.414 0.000 0.872 37 P CB 0.006 31.818 31.700 0.186 0.000 0.790 38 D N -1.585 118.928 120.400 0.188 0.000 2.078 38 D HA -0.171 4.469 4.640 0.000 0.000 0.193 38 D C 1.750 178.151 176.300 0.169 0.000 0.990 38 D CA 1.076 55.164 54.000 0.147 0.000 0.827 38 D CB -1.210 39.666 40.800 0.127 0.000 0.975 38 D HN 0.130 nan 8.370 nan 0.000 0.451 39 F N 0.492 120.482 119.950 0.067 0.000 2.134 39 F HA -0.258 4.270 4.527 0.000 0.000 0.299 39 F C 2.318 178.136 175.800 0.030 0.000 1.097 39 F CA 1.108 59.136 58.000 0.046 0.000 1.264 39 F CB -0.506 38.533 39.000 0.066 0.000 1.001 39 F HN -0.053 nan 8.300 nan 0.000 0.479 40 Y N 0.038 120.196 120.300 -0.235 0.000 2.070 40 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 40 Y C 2.110 177.865 175.900 -0.241 0.000 1.148 40 Y CA 2.022 59.931 58.100 -0.318 0.000 1.125 40 Y CB -1.198 37.038 38.460 -0.373 0.000 0.975 40 Y HN 0.070 nan 8.280 nan 0.000 0.492 41 F N 0.812 120.527 119.950 -0.392 0.000 2.216 41 F HA -0.125 4.402 4.527 0.000 0.000 0.300 41 F C 2.561 178.150 175.800 -0.353 0.000 1.085 41 F CA 1.876 59.611 58.000 -0.442 0.000 1.326 41 F CB -0.665 38.190 39.000 -0.241 0.000 1.027 41 F HN 0.052 nan 8.300 nan 0.000 0.497 42 K N 0.112 120.438 120.400 -0.124 0.000 2.025 42 K HA -0.157 4.164 4.320 0.000 0.000 0.207 42 K C 2.082 178.527 176.600 -0.258 0.000 1.049 42 K CA 1.151 57.349 56.287 -0.148 0.000 0.933 42 K CB -0.305 32.132 32.500 -0.104 0.000 0.714 42 K HN 0.106 nan 8.250 nan 0.000 0.438 43 I N 2.071 122.370 120.570 -0.452 0.000 2.830 43 I HA -0.127 4.043 4.170 0.000 0.000 0.263 43 I C 1.567 177.519 176.117 -0.276 0.000 1.230 43 I CA 1.438 62.489 61.300 -0.415 0.000 1.480 43 I CB -0.650 36.929 38.000 -0.702 0.000 1.095 43 I HN 0.341 nan 8.210 nan 0.000 0.455 44 T N -2.701 111.613 114.554 -0.399 0.000 3.163 44 T HA 0.144 4.494 4.350 0.000 0.000 0.252 44 T C 0.613 175.130 174.700 -0.305 0.000 1.056 44 T CA -0.002 61.859 62.100 -0.398 0.000 0.947 44 T CB -0.764 67.634 68.868 -0.783 0.000 1.016 44 T HN 0.375 nan 8.240 nan 0.000 0.554 45 N N 0.490 119.061 118.700 -0.214 0.000 2.735 45 N HA -0.153 4.588 4.740 0.000 0.000 0.248 45 N C -0.026 175.481 175.510 -0.005 0.000 1.083 45 N CA 0.782 53.782 53.050 -0.083 0.000 0.703 45 N CB -1.630 36.832 38.487 -0.042 0.000 1.005 45 N HN 0.434 nan 8.380 nan 0.000 0.550 46 S N -0.864 114.735 115.700 -0.168 0.000 2.741 46 S HA 0.088 4.558 4.470 0.000 0.000 0.247 46 S C 0.953 175.422 174.600 -0.218 0.000 1.050 46 S CA -0.592 57.408 58.200 -0.334 0.000 1.025 46 S CB 0.385 63.270 63.200 -0.526 0.000 0.897 46 S HN 0.378 nan 8.310 nan 0.000 0.508 47 E N 1.762 121.941 120.200 -0.036 0.000 2.267 47 E HA -0.219 4.131 4.350 0.000 0.000 0.197 47 E C 1.733 178.319 176.600 -0.024 0.000 0.998 47 E CA 1.321 57.733 56.400 0.022 0.000 0.830 47 E CB -0.373 29.356 29.700 0.048 0.000 0.751 47 E HN 0.760 nan 8.360 nan 0.000 0.491 48 H N 0.646 119.740 119.070 0.041 0.000 2.512 48 H HA 0.137 4.694 4.556 0.000 0.000 0.279 48 H C 0.645 175.992 175.328 0.032 0.000 0.999 48 H CA 0.389 56.450 56.048 0.021 0.000 1.283 48 H CB -0.020 29.745 29.762 0.005 0.000 1.421 48 H HN -0.089 nan 8.280 nan 0.000 0.554 49 K N 2.976 123.056 120.400 -0.532 0.000 3.233 49 K HA 0.009 4.329 4.320 0.000 0.000 0.283 49 K C 1.316 177.860 176.600 -0.093 0.000 1.209 49 K CA 0.586 56.753 56.287 -0.200 0.000 1.197 49 K CB -0.331 32.080 32.500 -0.148 0.000 1.431 49 K HN 0.529 nan 8.250 nan 0.000 0.326 50 T N -0.921 113.581 114.554 -0.086 0.000 2.649 50 T HA -0.252 4.098 4.350 0.000 0.000 0.268 50 T C 1.458 176.091 174.700 -0.112 0.000 1.036 50 T CA 1.328 63.365 62.100 -0.105 0.000 1.157 50 T CB 0.005 68.840 68.868 -0.055 0.000 0.861 50 T HN 0.281 nan 8.240 nan 0.000 0.445 51 E N 1.080 121.244 120.200 -0.059 0.000 2.106 51 E HA 0.007 4.357 4.350 0.000 0.000 0.192 51 E C 2.241 178.817 176.600 -0.041 0.000 0.984 51 E CA 0.739 57.113 56.400 -0.044 0.000 0.806 51 E CB -0.635 29.055 29.700 -0.017 0.000 0.750 51 E HN 0.468 nan 8.360 nan 0.000 0.458 52 L N 1.772 122.987 121.223 -0.013 0.000 2.093 52 L HA -0.120 4.221 4.340 0.000 0.000 0.208 52 L C 2.296 179.146 176.870 -0.033 0.000 1.085 52 L CA 1.776 56.660 54.840 0.073 0.000 0.755 52 L CB -0.405 41.781 42.059 0.212 0.000 0.904 52 L HN -0.036 nan 8.230 nan 0.000 0.435 53 K N -0.560 119.558 120.400 -0.471 0.000 2.032 53 K HA -0.254 4.066 4.320 0.000 0.000 0.209 53 K C 2.148 178.538 176.600 -0.350 0.000 1.048 53 K CA 1.705 57.360 56.287 -1.054 0.000 0.927 53 K CB -0.300 31.561 32.500 -1.064 0.000 0.712 53 K HN 0.418 nan 8.250 nan 0.000 0.441 54 E N 1.008 121.084 120.200 -0.207 0.000 2.171 54 E HA -0.237 4.114 4.350 0.000 0.000 0.197 54 E C 1.599 178.179 176.600 -0.033 0.000 0.997 54 E CA 1.447 57.788 56.400 -0.099 0.000 0.810 54 E CB 0.132 29.788 29.700 -0.073 0.000 0.738 54 E HN 0.315 nan 8.360 nan 0.000 0.467 55 K N -0.520 119.886 120.400 0.010 0.000 2.062 55 K HA -0.114 4.206 4.320 0.000 0.000 0.205 55 K C 2.069 178.759 176.600 0.149 0.000 1.051 55 K CA 1.080 57.411 56.287 0.072 0.000 0.941 55 K CB -0.281 32.276 32.500 0.095 0.000 0.719 55 K HN 0.079 nan 8.250 nan 0.000 0.440 56 F N 2.527 122.495 119.950 0.029 0.000 2.146 56 F HA -0.201 4.326 4.527 0.000 0.000 0.298 56 F C 2.523 178.353 175.800 0.051 0.000 1.096 56 F CA 1.488 59.550 58.000 0.103 0.000 1.275 56 F CB -0.364 38.816 39.000 0.301 0.000 1.008 56 F HN -0.024 nan 8.300 nan 0.000 0.480 57 Q N 0.817 120.605 119.800 -0.021 0.000 2.061 57 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 57 Q C 2.314 178.246 176.000 -0.112 0.000 0.984 57 Q CA 2.135 57.873 55.803 -0.109 0.000 0.846 57 Q CB -0.315 28.385 28.738 -0.064 0.000 0.902 57 Q HN 0.412 nan 8.270 nan 0.000 0.421 58 R N -0.695 119.769 120.500 -0.060 0.000 2.091 58 R HA -0.127 4.213 4.340 0.000 0.000 0.238 58 R C 2.475 178.734 176.300 -0.068 0.000 1.136 58 R CA 1.818 57.889 56.100 -0.048 0.000 0.959 58 R CB -0.423 29.866 30.300 -0.018 0.000 0.856 58 R HN 0.373 nan 8.270 nan 0.000 0.437 59 M N -0.099 119.454 119.600 -0.079 0.000 2.086 59 M HA -0.222 4.258 4.480 0.000 0.000 0.261 59 M C 2.526 178.720 176.300 -0.177 0.000 1.067 59 M CA 1.513 56.754 55.300 -0.097 0.000 1.116 59 M CB -0.343 32.226 32.600 -0.052 0.000 1.348 59 M HN 0.264 nan 8.290 nan 0.000 0.407 60 C N 0.535 119.653 119.300 -0.302 0.000 2.429 60 C HA -0.137 4.323 4.460 0.000 0.000 0.277 60 C C 2.118 177.017 174.990 -0.151 0.000 1.262 60 C CA 0.788 59.640 59.018 -0.276 0.000 1.733 60 C CB -1.073 26.461 27.740 -0.343 0.000 2.010 60 C HN 0.534 nan 8.230 nan 0.000 0.483 61 D N 0.684 121.012 120.400 -0.120 0.000 2.309 61 D HA -0.076 4.564 4.640 0.000 0.000 0.212 61 D C 1.968 178.231 176.300 -0.062 0.000 0.968 61 D CA 0.987 54.941 54.000 -0.077 0.000 0.882 61 D CB -0.301 40.463 40.800 -0.060 0.000 0.918 61 D HN 0.506 nan 8.370 nan 0.000 0.503 62 K N 0.073 120.434 120.400 -0.065 0.000 2.353 62 K HA 0.104 4.424 4.320 0.000 0.000 0.195 62 K C 1.851 178.423 176.600 -0.046 0.000 1.031 62 K CA 0.128 56.387 56.287 -0.046 0.000 1.079 62 K CB 0.455 32.933 32.500 -0.036 0.000 0.857 62 K HN 0.100 nan 8.250 nan 0.000 0.535 63 S N 0.870 116.532 115.700 -0.063 0.000 2.419 63 S HA -0.111 4.359 4.470 0.000 0.000 0.233 63 S C 1.115 175.689 174.600 -0.042 0.000 1.016 63 S CA 0.557 58.722 58.200 -0.058 0.000 0.974 63 S CB -0.296 62.853 63.200 -0.085 0.000 0.786 63 S HN 0.238 nan 8.310 nan 0.000 0.492 64 M N -0.556 119.019 119.600 -0.042 0.000 2.732 64 M HA -0.092 4.388 4.480 0.000 0.000 0.207 64 M C -0.741 175.538 176.300 -0.035 0.000 0.513 64 M CA 0.517 55.799 55.300 -0.031 0.000 0.652 64 M CB -2.628 29.962 32.600 -0.017 0.000 2.410 64 M HN 0.499 nan 8.290 nan 0.000 0.660 65 I N -0.546 119.992 120.570 -0.053 0.000 2.418 65 I HA 0.222 4.393 4.170 0.000 0.000 0.287 65 I C 1.162 177.231 176.117 -0.080 0.000 1.008 65 I CA -0.478 60.783 61.300 -0.065 0.000 1.104 65 I CB 1.987 39.940 38.000 -0.079 0.000 1.264 65 I HN 0.024 nan 8.210 nan 0.000 0.438 66 K N 4.857 125.206 120.400 -0.085 0.000 2.166 66 K HA 0.170 4.490 4.320 0.000 0.000 0.201 66 K C 0.170 176.699 176.600 -0.119 0.000 1.052 66 K CA 0.779 57.013 56.287 -0.088 0.000 0.969 66 K CB 0.364 32.817 32.500 -0.078 0.000 0.761 66 K HN 0.588 nan 8.250 nan 0.000 0.459 67 R N -1.358 119.048 120.500 -0.158 0.000 2.728 67 R HA 0.466 4.806 4.340 0.000 0.000 0.274 67 R C -1.300 174.842 176.300 -0.263 0.000 1.030 67 R CA -0.987 54.978 56.100 -0.226 0.000 0.876 67 R CB 1.291 31.430 30.300 -0.267 0.000 1.259 67 R HN -0.172 nan 8.270 nan 0.000 0.468 68 R N 0.046 120.334 120.500 -0.353 0.000 2.817 68 R HA 0.457 4.797 4.340 0.000 0.000 0.268 68 R C -1.501 174.495 176.300 -0.507 0.000 1.027 68 R CA -0.915 55.020 56.100 -0.274 0.000 0.928 68 R CB 1.914 32.122 30.300 -0.153 0.000 1.228 68 R HN 0.497 nan 8.270 nan 0.000 0.469 69 Y N 0.724 121.047 120.300 0.039 0.000 2.364 69 Y HA 0.529 5.079 4.550 0.000 0.000 0.340 69 Y C 0.007 175.944 175.900 0.063 0.000 0.975 69 Y CA -0.605 57.529 58.100 0.057 0.000 1.089 69 Y CB 1.882 40.407 38.460 0.107 0.000 1.192 69 Y HN 0.175 nan 8.280 nan 0.000 0.454 70 M N 2.935 122.623 119.600 0.148 0.000 2.263 70 M HA 0.187 4.668 4.480 0.000 0.000 0.295 70 M C -0.029 176.362 176.300 0.153 0.000 1.028 70 M CA -0.831 54.557 55.300 0.146 0.000 0.921 70 M CB 1.891 34.547 32.600 0.093 0.000 1.601 70 M HN 0.873 nan 8.290 nan 0.000 0.440 71 Y N 3.680 124.025 120.300 0.074 0.000 2.242 71 Y HA 0.102 4.652 4.550 0.000 0.000 0.291 71 Y C 0.187 176.106 175.900 0.032 0.000 1.137 71 Y CA 1.204 59.338 58.100 0.056 0.000 1.181 71 Y CB 0.247 38.738 38.460 0.052 0.000 0.989 71 Y HN 0.539 nan 8.280 nan 0.000 0.527 72 L N 3.318 124.537 121.223 -0.007 0.000 2.530 72 L HA 0.113 4.453 4.340 0.000 0.000 0.273 72 L C 0.593 177.380 176.870 -0.138 0.000 1.141 72 L CA 0.229 54.980 54.840 -0.147 0.000 0.905 72 L CB -0.077 41.913 42.059 -0.115 0.000 1.202 72 L HN 0.302 nan 8.230 nan 0.000 0.473 73 T N -1.880 112.566 114.554 -0.180 0.000 2.938 73 T HA 0.205 4.555 4.350 0.000 0.000 0.285 73 T C 0.846 175.565 174.700 0.032 0.000 1.028 73 T CA -0.770 61.278 62.100 -0.086 0.000 1.005 73 T CB 1.868 70.664 68.868 -0.120 0.000 1.157 73 T HN 0.636 nan 8.240 nan 0.000 0.550 74 E N 0.029 120.308 120.200 0.131 0.000 2.085 74 E HA -0.248 4.103 4.350 0.000 0.000 0.194 74 E C 1.800 178.456 176.600 0.094 0.000 0.994 74 E CA 1.587 58.140 56.400 0.255 0.000 0.801 74 E CB -0.116 29.780 29.700 0.327 0.000 0.743 74 E HN 0.746 nan 8.360 nan 0.000 0.453 75 E N 0.811 121.033 120.200 0.036 0.000 2.077 75 E HA -0.167 4.183 4.350 0.000 0.000 0.193 75 E C 1.916 178.509 176.600 -0.012 0.000 0.989 75 E CA 1.499 57.904 56.400 0.008 0.000 0.800 75 E CB -0.299 29.396 29.700 -0.009 0.000 0.746 75 E HN 0.459 nan 8.360 nan 0.000 0.452 76 I N -0.030 120.510 120.570 -0.050 0.000 2.202 76 I HA -0.244 3.926 4.170 0.000 0.000 0.242 76 I C 2.307 178.410 176.117 -0.023 0.000 1.091 76 I CA 0.850 62.112 61.300 -0.062 0.000 1.368 76 I CB -0.210 37.685 38.000 -0.175 0.000 1.058 76 I HN 0.137 nan 8.210 nan 0.000 0.410 77 L N 0.311 121.517 121.223 -0.029 0.000 2.131 77 L HA -0.212 4.128 4.340 0.000 0.000 0.210 77 L C 2.576 179.453 176.870 0.011 0.000 1.092 77 L CA 1.178 56.010 54.840 -0.014 0.000 0.759 77 L CB -0.553 41.479 42.059 -0.044 0.000 0.903 77 L HN 0.196 nan 8.230 nan 0.000 0.435 78 K N -0.058 120.350 120.400 0.013 0.000 2.148 78 K HA -0.149 4.171 4.320 0.000 0.000 0.204 78 K C 1.795 178.404 176.600 0.014 0.000 1.050 78 K CA 1.002 57.297 56.287 0.014 0.000 0.942 78 K CB 0.134 32.645 32.500 0.019 0.000 0.724 78 K HN 0.281 nan 8.250 nan 0.000 0.446 79 E N 0.298 120.508 120.200 0.015 0.000 2.435 79 E HA -0.015 4.336 4.350 0.000 0.000 0.195 79 E C 0.021 176.636 176.600 0.026 0.000 1.029 79 E CA 0.387 56.799 56.400 0.019 0.000 0.865 79 E CB 0.204 29.915 29.700 0.018 0.000 0.833 79 E HN 0.243 nan 8.360 nan 0.000 0.510 80 N N 1.253 119.972 118.700 0.032 0.000 2.757 80 N HA 0.108 4.848 4.740 0.000 0.000 0.296 80 N C -2.104 173.435 175.510 0.048 0.000 1.874 80 N CA -0.976 52.100 53.050 0.044 0.000 0.885 80 N CB 1.431 39.954 38.487 0.061 0.000 1.242 80 N HN 0.020 nan 8.380 nan 0.000 0.488 81 P HA -0.165 nan 4.420 nan 0.000 0.221 81 P C 0.996 178.319 177.300 0.038 0.000 1.145 81 P CA 1.223 64.341 63.100 0.031 0.000 0.795 81 P CB 0.265 31.974 31.700 0.014 0.000 0.775 82 N N 0.480 119.202 118.700 0.037 0.000 2.223 82 N HA -0.089 4.651 4.740 0.000 0.000 0.185 82 N C 1.608 177.150 175.510 0.053 0.000 1.016 82 N CA 1.038 54.107 53.050 0.032 0.000 0.863 82 N CB -1.618 36.884 38.487 0.024 0.000 0.983 82 N HN 0.071 nan 8.380 nan 0.000 0.429 83 V N 0.771 120.742 119.914 0.095 0.000 2.626 83 V HA -0.150 3.971 4.120 0.000 0.000 0.252 83 V C 2.370 178.608 176.094 0.240 0.000 1.067 83 V CA 1.005 63.406 62.300 0.169 0.000 1.081 83 V CB -0.629 31.315 31.823 0.202 0.000 0.686 83 V HN 0.420 nan 8.190 nan 0.000 0.468 84 C N -0.752 118.658 119.300 0.184 0.000 2.481 84 C HA 0.063 4.523 4.460 0.000 0.000 0.275 84 C C 1.341 176.342 174.990 0.018 0.000 1.419 84 C CA -0.383 58.739 59.018 0.172 0.000 1.773 84 C CB -0.906 26.890 27.740 0.093 0.000 1.862 84 C HN 0.487 nan 8.230 nan 0.000 0.530 85 E N -0.187 120.019 120.200 0.010 0.000 2.391 85 E HA 0.022 4.373 4.350 0.000 0.000 0.255 85 E C 0.432 177.014 176.600 -0.030 0.000 1.187 85 E CA -0.168 56.221 56.400 -0.018 0.000 0.941 85 E CB 0.157 29.848 29.700 -0.016 0.000 1.010 85 E HN 0.475 nan 8.360 nan 0.000 0.458 86 Y N 0.809 121.026 120.300 -0.139 0.000 2.243 86 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 86 Y C 1.123 176.932 175.900 -0.151 0.000 1.124 86 Y CA 1.181 59.176 58.100 -0.175 0.000 1.159 86 Y CB 0.367 38.717 38.460 -0.183 0.000 1.008 86 Y HN 0.369 nan 8.280 nan 0.000 0.527 87 M N 0.694 120.023 119.600 -0.451 0.000 4.125 87 M HA 0.514 4.994 4.480 0.000 0.000 0.476 87 M C -1.118 175.055 176.300 -0.213 0.000 1.980 87 M CA -0.285 54.723 55.300 -0.488 0.000 0.547 87 M CB 0.401 32.586 32.600 -0.691 0.000 1.434 87 M HN 0.178 nan 8.290 nan 0.000 0.548 88 A N 0.624 123.366 122.820 -0.131 0.000 2.306 88 A HA 0.962 5.283 4.320 0.000 0.000 0.330 88 A C -2.626 174.926 177.584 -0.053 0.000 1.146 88 A CA -1.515 50.480 52.037 -0.069 0.000 0.827 88 A CB 0.195 19.173 19.000 -0.037 0.000 1.178 88 A HN 0.355 nan 8.150 nan 0.000 0.490 89 P HA 0.054 nan 4.420 nan 0.000 0.262 89 P C 0.336 177.632 177.300 -0.007 0.000 1.199 89 P CA 0.936 64.023 63.100 -0.022 0.000 0.763 89 P CB 0.659 32.350 31.700 -0.015 0.000 0.790 90 S N 1.529 117.229 115.700 0.001 0.000 2.760 90 S HA 0.036 4.506 4.470 0.000 0.000 0.263 90 S C 1.069 175.687 174.600 0.031 0.000 1.007 90 S CA -0.333 57.880 58.200 0.021 0.000 1.358 90 S CB -0.746 62.474 63.200 0.034 0.000 1.228 90 S HN 0.206 nan 8.310 nan 0.000 0.684 91 L N 3.177 124.412 121.223 0.021 0.000 2.012 91 L HA -0.019 4.321 4.340 0.000 0.000 0.210 91 L C 1.667 178.550 176.870 0.022 0.000 1.073 91 L CA 2.402 57.256 54.840 0.024 0.000 0.748 91 L CB -0.858 41.211 42.059 0.015 0.000 0.891 91 L HN 0.177 nan 8.230 nan 0.000 0.431 92 D N 0.012 120.422 120.400 0.016 0.000 2.116 92 D HA -0.213 4.427 4.640 0.000 0.000 0.193 92 D C 2.216 178.530 176.300 0.022 0.000 0.998 92 D CA 1.725 55.734 54.000 0.014 0.000 0.836 92 D CB -0.445 40.361 40.800 0.011 0.000 0.951 92 D HN 0.519 nan 8.370 nan 0.000 0.449 93 A N 0.855 123.694 122.820 0.032 0.000 1.940 93 A HA -0.216 4.105 4.320 0.000 0.000 0.219 93 A C 2.170 179.787 177.584 0.054 0.000 1.176 93 A CA 1.507 53.571 52.037 0.045 0.000 0.631 93 A CB -0.439 18.593 19.000 0.052 0.000 0.814 93 A HN 0.164 nan 8.150 nan 0.000 0.446 94 R N -0.975 119.558 120.500 0.055 0.000 2.075 94 R HA -0.087 4.253 4.340 0.000 0.000 0.232 94 R C 2.350 178.664 176.300 0.024 0.000 1.126 94 R CA 1.205 57.340 56.100 0.059 0.000 0.963 94 R CB -0.294 30.048 30.300 0.070 0.000 0.858 94 R HN 0.494 nan 8.270 nan 0.000 0.435 95 Q N 0.586 120.392 119.800 0.011 0.000 2.096 95 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 95 Q C 2.207 178.196 176.000 -0.018 0.000 0.982 95 Q CA 1.880 57.676 55.803 -0.013 0.000 0.850 95 Q CB -0.400 28.329 28.738 -0.014 0.000 0.901 95 Q HN 0.364 nan 8.270 nan 0.000 0.422 96 A N 0.574 123.394 122.820 -0.000 0.000 1.933 96 A HA -0.171 4.150 4.320 0.000 0.000 0.218 96 A C 2.181 179.762 177.584 -0.005 0.000 1.175 96 A CA 1.661 53.701 52.037 0.004 0.000 0.628 96 A CB -0.479 18.535 19.000 0.024 0.000 0.814 96 A HN 0.335 nan 8.150 nan 0.000 0.444 97 M N -0.676 118.922 119.600 -0.003 0.000 2.156 97 M HA -0.023 4.457 4.480 0.000 0.000 0.264 97 M C 2.053 178.230 176.300 -0.206 0.000 1.067 97 M CA 1.186 56.446 55.300 -0.067 0.000 1.131 97 M CB -0.451 32.153 32.600 0.007 0.000 1.368 97 M HN 0.326 nan 8.290 nan 0.000 0.416 98 L N -0.062 121.081 121.223 -0.134 0.000 2.083 98 L HA -0.156 4.185 4.340 0.000 0.000 0.209 98 L C 2.868 179.670 176.870 -0.113 0.000 1.083 98 L CA 1.080 55.839 54.840 -0.135 0.000 0.752 98 L CB -0.974 41.034 42.059 -0.084 0.000 0.899 98 L HN 0.316 nan 8.230 nan 0.000 0.433 99 A N -0.272 122.500 122.820 -0.081 0.000 1.940 99 A HA -0.225 4.096 4.320 0.000 0.000 0.219 99 A C 2.276 179.828 177.584 -0.053 0.000 1.176 99 A CA 1.870 53.873 52.037 -0.057 0.000 0.631 99 A CB -0.336 18.643 19.000 -0.034 0.000 0.814 99 A HN 0.365 nan 8.150 nan 0.000 0.446 100 M N -2.271 117.288 119.600 -0.068 0.000 2.276 100 M HA 0.001 4.482 4.480 0.000 0.000 0.262 100 M C 2.244 178.492 176.300 -0.086 0.000 1.098 100 M CA 1.564 56.832 55.300 -0.054 0.000 1.167 100 M CB -0.198 32.389 32.600 -0.022 0.000 1.337 100 M HN 0.416 nan 8.290 nan 0.000 0.446 101 E N 0.464 120.548 120.200 -0.193 0.000 2.072 101 E HA -0.105 4.245 4.350 0.000 0.000 0.191 101 E C 1.787 178.313 176.600 -0.123 0.000 0.985 101 E CA 1.121 57.392 56.400 -0.215 0.000 0.801 101 E CB -0.150 29.218 29.700 -0.553 0.000 0.750 101 E HN 0.171 nan 8.360 nan 0.000 0.452 102 V N 1.308 121.152 119.914 -0.116 0.000 2.255 102 V HA -0.208 3.912 4.120 0.000 0.000 0.247 102 V C -0.774 175.303 176.094 -0.028 0.000 1.051 102 V CA 2.443 64.709 62.300 -0.057 0.000 1.018 102 V CB -1.302 30.492 31.823 -0.048 0.000 0.641 102 V HN 0.304 nan 8.190 nan 0.000 0.445 103 P HA -0.132 nan 4.420 nan 0.000 0.216 103 P C 1.780 179.070 177.300 -0.017 0.000 1.153 103 P CA 1.291 64.381 63.100 -0.017 0.000 0.848 103 P CB -0.128 31.559 31.700 -0.021 0.000 0.787 104 R N -0.217 120.273 120.500 -0.018 0.000 2.080 104 R HA -0.153 4.187 4.340 0.000 0.000 0.236 104 R C 2.092 178.393 176.300 0.003 0.000 1.137 104 R CA 1.495 57.592 56.100 -0.004 0.000 0.943 104 R CB -1.153 29.152 30.300 0.009 0.000 0.846 104 R HN 0.089 nan 8.270 nan 0.000 0.431 105 L N 0.540 121.766 121.223 0.005 0.000 2.083 105 L HA -0.009 4.331 4.340 0.000 0.000 0.209 105 L C 2.227 179.101 176.870 0.007 0.000 1.083 105 L CA 2.235 57.085 54.840 0.017 0.000 0.752 105 L CB -0.900 41.175 42.059 0.027 0.000 0.899 105 L HN 0.341 nan 8.230 nan 0.000 0.433 106 G N -0.949 107.851 108.800 0.000 0.000 2.418 106 G HA2 -0.324 3.637 3.960 0.000 0.000 0.217 106 G HA3 -0.324 3.637 3.960 0.000 0.000 0.217 106 G C 1.703 176.595 174.900 -0.014 0.000 1.158 106 G CA 0.855 45.952 45.100 -0.005 0.000 0.771 106 G HN 0.434 nan 8.290 nan 0.000 0.545 107 K N 0.565 120.957 120.400 -0.014 0.000 2.057 107 K HA -0.111 4.209 4.320 0.000 0.000 0.207 107 K C 2.294 178.885 176.600 -0.015 0.000 1.049 107 K CA 1.595 57.872 56.287 -0.017 0.000 0.931 107 K CB -0.261 32.228 32.500 -0.018 0.000 0.714 107 K HN 0.430 nan 8.250 nan 0.000 0.440 108 E N -0.028 120.166 120.200 -0.011 0.000 2.070 108 E HA -0.243 4.108 4.350 0.000 0.000 0.197 108 E C 1.783 178.368 176.600 -0.025 0.000 1.004 108 E CA 1.390 57.783 56.400 -0.011 0.000 0.805 108 E CB -0.183 29.516 29.700 -0.003 0.000 0.744 108 E HN 0.458 nan 8.360 nan 0.000 0.451 109 A N 0.956 123.756 122.820 -0.034 0.000 1.898 109 A HA -0.052 4.269 4.320 0.000 0.000 0.216 109 A C 2.363 179.913 177.584 -0.056 0.000 1.181 109 A CA 1.736 53.735 52.037 -0.064 0.000 0.620 109 A CB -0.674 18.280 19.000 -0.078 0.000 0.819 109 A HN 0.419 nan 8.150 nan 0.000 0.442 110 A N -0.607 122.189 122.820 -0.039 0.000 1.969 110 A HA 0.048 4.368 4.320 0.000 0.000 0.218 110 A C 2.193 179.774 177.584 -0.006 0.000 1.169 110 A CA 1.605 53.625 52.037 -0.029 0.000 0.635 110 A CB -0.808 18.177 19.000 -0.024 0.000 0.810 110 A HN 0.348 nan 8.150 nan 0.000 0.445 111 V N 0.296 120.205 119.914 -0.007 0.000 2.343 111 V HA -0.286 3.834 4.120 0.000 0.000 0.247 111 V C 2.475 178.573 176.094 0.007 0.000 1.051 111 V CA 2.352 64.654 62.300 0.004 0.000 1.036 111 V CB -0.615 31.206 31.823 -0.003 0.000 0.654 111 V HN 0.540 nan 8.190 nan 0.000 0.451 112 K N 0.005 120.399 120.400 -0.011 0.000 2.057 112 K HA -0.146 4.174 4.320 0.000 0.000 0.207 112 K C 2.305 178.905 176.600 -0.001 0.000 1.049 112 K CA 1.502 57.779 56.287 -0.016 0.000 0.931 112 K CB -0.401 32.073 32.500 -0.044 0.000 0.714 112 K HN 0.484 nan 8.250 nan 0.000 0.440 113 A N 1.510 124.325 122.820 -0.008 0.000 1.902 113 A HA -0.134 4.186 4.320 0.000 0.000 0.217 113 A C 2.112 179.753 177.584 0.096 0.000 1.181 113 A CA 1.222 53.263 52.037 0.008 0.000 0.623 113 A CB -0.535 18.443 19.000 -0.036 0.000 0.818 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 I N -0.380 120.262 120.570 0.120 0.000 2.226 114 I HA -0.255 3.915 4.170 0.000 0.000 0.245 114 I C 2.588 178.812 176.117 0.179 0.000 1.100 114 I CA 1.700 63.146 61.300 0.243 0.000 1.374 114 I CB -0.238 37.874 38.000 0.187 0.000 1.057 114 I HN 0.385 nan 8.210 nan 0.000 0.413 115 K N 1.245 121.696 120.400 0.086 0.000 2.063 115 K HA -0.267 4.053 4.320 0.000 0.000 0.208 115 K C 2.018 178.650 176.600 0.053 0.000 1.048 115 K CA 1.803 58.115 56.287 0.042 0.000 0.928 115 K CB -0.151 32.360 32.500 0.018 0.000 0.713 115 K HN 0.339 nan 8.250 nan 0.000 0.442 116 E N -0.302 119.943 120.200 0.075 0.000 2.031 116 E HA -0.217 4.133 4.350 0.000 0.000 0.193 116 E C 1.842 178.529 176.600 0.144 0.000 0.994 116 E CA 1.338 57.783 56.400 0.076 0.000 0.800 116 E CB -0.364 29.369 29.700 0.057 0.000 0.752 116 E HN 0.453 nan 8.360 nan 0.000 0.447 117 W N 0.879 122.161 121.300 -0.030 0.000 2.304 117 W HA -0.207 4.453 4.660 0.000 0.000 0.315 117 W C 1.467 177.972 176.519 -0.023 0.000 1.233 117 W CA 2.843 60.172 57.345 -0.026 0.000 1.261 117 W CB -0.729 28.717 29.460 -0.023 0.000 1.150 117 W HN 0.361 nan 8.180 nan 0.000 0.494 118 G N -0.360 108.411 108.800 -0.048 0.000 2.159 118 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 118 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 118 G C 0.296 174.923 174.900 -0.454 0.000 0.977 118 G CA 0.377 45.350 45.100 -0.212 0.000 0.652 118 G HN 0.418 nan 8.290 nan 0.000 0.531 119 Q N 0.082 119.322 119.800 -0.933 0.000 2.248 119 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 119 Q C -2.426 173.146 176.000 -0.715 0.000 1.007 119 Q CA -1.855 53.314 55.803 -1.057 0.000 0.877 119 Q CB 1.330 28.894 28.738 -1.956 0.000 1.315 119 Q HN 0.191 nan 8.270 nan 0.000 0.454 120 P HA 0.017 nan 4.420 nan 0.000 0.269 120 P C 0.373 177.596 177.300 -0.129 0.000 1.209 120 P CA 0.008 62.981 63.100 -0.212 0.000 0.776 120 P CB 0.514 32.130 31.700 -0.139 0.000 0.876 121 K N 0.628 121.020 120.400 -0.014 0.000 2.360 121 K HA -0.108 4.213 4.320 0.000 0.000 0.201 121 K C 1.289 177.932 176.600 0.072 0.000 1.046 121 K CA 1.659 58.001 56.287 0.091 0.000 0.945 121 K CB -0.580 31.953 32.500 0.054 0.000 0.750 121 K HN 0.394 nan 8.250 nan 0.000 0.464 122 S N 0.787 116.498 115.700 0.018 0.000 2.547 122 S HA 0.013 4.484 4.470 0.000 0.000 0.235 122 S C 1.337 175.974 174.600 0.060 0.000 0.980 122 S CA 0.254 58.461 58.200 0.011 0.000 0.941 122 S CB 0.014 63.214 63.200 -0.000 0.000 0.763 122 S HN 0.231 nan 8.310 nan 0.000 0.532 123 K N 0.894 121.360 120.400 0.111 0.000 2.426 123 K HA 0.352 4.672 4.320 0.000 0.000 0.193 123 K C 0.368 177.148 176.600 0.300 0.000 1.028 123 K CA -0.082 56.324 56.287 0.198 0.000 1.047 123 K CB -0.194 32.418 32.500 0.187 0.000 0.821 123 K HN 0.500 nan 8.250 nan 0.000 0.513 124 I N 2.327 123.054 120.570 0.262 0.000 2.471 124 I HA -0.068 4.102 4.170 0.000 0.000 0.286 124 I C 1.558 177.734 176.117 0.099 0.000 1.079 124 I CA 0.188 61.590 61.300 0.170 0.000 1.398 124 I CB 1.108 39.176 38.000 0.114 0.000 1.403 124 I HN 0.112 nan 8.210 nan 0.000 0.530 125 T N 0.827 115.458 114.554 0.128 0.000 2.969 125 T HA 0.196 4.547 4.350 0.000 0.000 0.250 125 T C 0.377 175.048 174.700 -0.047 0.000 1.021 125 T CA 0.117 62.277 62.100 0.099 0.000 1.003 125 T CB 0.069 69.065 68.868 0.214 0.000 1.040 125 T HN 0.535 nan 8.240 nan 0.000 0.492 126 H N -0.016 119.047 119.070 -0.011 0.000 2.821 126 H HA 0.789 5.345 4.556 0.000 0.000 0.373 126 H C -1.576 173.722 175.328 -0.049 0.000 1.165 126 H CA -1.087 54.945 56.048 -0.026 0.000 1.154 126 H CB 2.010 31.751 29.762 -0.036 0.000 1.765 126 H HN 0.181 nan 8.280 nan 0.000 0.549 127 L N 2.522 123.784 121.223 0.066 0.000 2.439 127 L HA 0.555 4.896 4.340 0.000 0.000 0.270 127 L C -1.701 175.162 176.870 -0.011 0.000 0.972 127 L CA -0.254 54.590 54.840 0.006 0.000 0.836 127 L CB 1.033 43.086 42.059 -0.011 0.000 1.255 127 L HN 0.641 nan 8.230 nan 0.000 0.404 128 I N 5.815 126.358 120.570 -0.044 0.000 2.362 128 I HA 0.514 4.684 4.170 0.000 0.000 0.289 128 I C -0.865 175.191 176.117 -0.101 0.000 0.994 128 I CA -0.860 60.388 61.300 -0.086 0.000 1.158 128 I CB 1.894 39.829 38.000 -0.108 0.000 1.315 128 I HN 0.279 nan 8.210 nan 0.000 0.451 129 V N 5.910 125.749 119.914 -0.124 0.000 2.444 129 V HA 0.333 4.454 4.120 0.000 0.000 0.294 129 V C -0.507 175.464 176.094 -0.204 0.000 1.022 129 V CA -0.559 61.687 62.300 -0.089 0.000 0.850 129 V CB 1.866 33.706 31.823 0.029 0.000 0.992 129 V HN 0.888 nan 8.190 nan 0.000 0.426 130 C N 4.649 123.859 119.300 -0.150 0.000 2.455 130 C HA 0.906 5.367 4.460 0.000 0.000 0.320 130 C C -0.030 174.946 174.990 -0.023 0.000 1.226 130 C CA 0.002 58.899 59.018 -0.202 0.000 1.569 130 C CB 0.959 28.560 27.740 -0.231 0.000 2.200 130 C HN 0.949 nan 8.230 nan 0.000 0.491 131 S N 2.674 118.429 115.700 0.092 0.000 2.550 131 S HA 0.413 4.883 4.470 0.000 0.000 0.270 131 S C 0.771 175.446 174.600 0.125 0.000 1.145 131 S CA -0.113 58.161 58.200 0.123 0.000 0.852 131 S CB 1.851 65.160 63.200 0.182 0.000 1.119 131 S HN 0.853 nan 8.310 nan 0.000 0.465 132 T N 2.254 116.820 114.554 0.020 0.000 2.737 132 T HA -0.006 4.344 4.350 0.000 0.000 0.269 132 T C 0.889 175.625 174.700 0.061 0.000 1.040 132 T CA 2.050 64.147 62.100 -0.006 0.000 1.142 132 T CB -0.405 68.420 68.868 -0.072 0.000 0.861 132 T HN 0.938 nan 8.240 nan 0.000 0.456 133 T N -2.284 112.306 114.554 0.060 0.000 2.762 133 T HA 0.571 4.922 4.350 0.000 0.000 0.301 133 T C -1.070 173.561 174.700 -0.116 0.000 1.299 133 T CA -0.854 61.255 62.100 0.015 0.000 1.005 133 T CB 2.401 71.261 68.868 -0.014 0.000 1.377 133 T HN -0.116 nan 8.240 nan 0.000 0.504 134 T N 1.636 116.002 114.554 -0.313 0.000 2.971 134 T HA 0.597 4.947 4.350 0.000 0.000 0.304 134 T C -1.903 172.623 174.700 -0.291 0.000 1.038 134 T CA -1.509 60.297 62.100 -0.489 0.000 1.007 134 T CB 1.743 69.857 68.868 -1.257 0.000 1.055 134 T HN 0.575 nan 8.240 nan 0.000 0.451 135 P HA 0.205 nan 4.420 nan 0.000 0.227 135 P C -0.304 176.933 177.300 -0.104 0.000 1.161 135 P CA 0.642 63.671 63.100 -0.118 0.000 0.788 135 P CB 0.565 32.216 31.700 -0.082 0.000 0.822 136 D N -0.625 119.700 120.400 -0.126 0.000 2.837 136 D HA 0.500 5.141 4.640 0.000 0.000 0.294 136 D C -0.624 175.616 176.300 -0.101 0.000 1.158 136 D CA -0.442 53.503 54.000 -0.090 0.000 1.073 136 D CB 0.947 41.711 40.800 -0.060 0.000 1.419 136 D HN -0.157 nan 8.370 nan 0.000 0.584 137 L N 0.968 122.146 121.223 -0.076 0.000 2.406 137 L HA 0.401 4.741 4.340 0.000 0.000 0.272 137 L C -2.305 174.505 176.870 -0.100 0.000 0.980 137 L CA -1.163 53.631 54.840 -0.077 0.000 0.831 137 L CB 1.405 43.427 42.059 -0.062 0.000 1.253 137 L HN 0.116 nan 8.230 nan 0.000 0.406 138 P HA 0.321 nan 4.420 nan 0.000 0.271 138 P C 0.159 177.446 177.300 -0.021 0.000 1.233 138 P CA -0.419 62.610 63.100 -0.118 0.000 0.789 138 P CB 0.486 31.997 31.700 -0.315 0.000 0.951 139 G N -0.346 108.473 108.800 0.033 0.000 2.651 139 G HA2 0.326 4.287 3.960 0.000 0.000 0.260 139 G HA3 0.326 4.287 3.960 0.000 0.000 0.260 139 G C 0.990 175.939 174.900 0.082 0.000 1.216 139 G CA -0.066 45.023 45.100 -0.018 0.000 0.913 139 G HN 0.541 nan 8.290 nan 0.000 0.535 140 A N -0.185 122.646 122.820 0.019 0.000 2.076 140 A HA -0.089 4.231 4.320 0.000 0.000 0.220 140 A C 2.016 179.710 177.584 0.185 0.000 1.160 140 A CA 2.086 54.189 52.037 0.110 0.000 0.653 140 A CB -0.444 18.618 19.000 0.102 0.000 0.801 140 A HN 0.750 nan 8.150 nan 0.000 0.455 141 D N -1.244 119.323 120.400 0.278 0.000 2.144 141 D HA -0.256 4.384 4.640 0.000 0.000 0.199 141 D C 1.784 178.163 176.300 0.131 0.000 0.984 141 D CA 1.618 55.719 54.000 0.168 0.000 0.834 141 D CB -0.729 40.162 40.800 0.152 0.000 0.955 141 D HN 0.602 nan 8.370 nan 0.000 0.465 142 Y N 1.535 121.867 120.300 0.053 0.000 2.200 142 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 142 Y C 2.472 178.377 175.900 0.009 0.000 1.137 142 Y CA 1.673 59.786 58.100 0.023 0.000 1.163 142 Y CB -0.161 38.310 38.460 0.019 0.000 0.988 142 Y HN -0.185 nan 8.280 nan 0.000 0.518 143 Q N 0.353 120.138 119.800 -0.024 0.000 2.119 143 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 143 Q C 2.486 178.401 176.000 -0.141 0.000 0.972 143 Q CA 1.490 57.218 55.803 -0.124 0.000 0.847 143 Q CB -0.570 28.171 28.738 0.005 0.000 0.903 143 Q HN 0.571 nan 8.270 nan 0.000 0.433 144 L N 0.245 121.424 121.223 -0.073 0.000 2.093 144 L HA -0.160 4.181 4.340 0.000 0.000 0.208 144 L C 2.175 178.985 176.870 -0.100 0.000 1.085 144 L CA 1.202 56.005 54.840 -0.063 0.000 0.755 144 L CB -0.284 41.762 42.059 -0.022 0.000 0.904 144 L HN 0.214 nan 8.230 nan 0.000 0.435 145 T N -1.026 113.448 114.554 -0.134 0.000 2.821 145 T HA -0.191 4.159 4.350 0.000 0.000 0.267 145 T C 1.866 176.450 174.700 -0.193 0.000 1.046 145 T CA 1.118 63.129 62.100 -0.148 0.000 1.139 145 T CB 0.032 68.816 68.868 -0.140 0.000 0.871 145 T HN 0.056 nan 8.240 nan 0.000 0.454 146 K N 1.065 121.287 120.400 -0.296 0.000 2.007 146 K HA 0.184 4.504 4.320 0.000 0.000 0.206 146 K C 2.103 178.609 176.600 -0.156 0.000 1.047 146 K CA 0.914 57.037 56.287 -0.273 0.000 0.937 146 K CB -0.657 31.606 32.500 -0.395 0.000 0.718 146 K HN 0.227 nan 8.250 nan 0.000 0.438 147 L N 0.266 121.409 121.223 -0.133 0.000 2.042 147 L HA -0.188 4.152 4.340 0.000 0.000 0.210 147 L C 2.152 178.984 176.870 -0.064 0.000 1.076 147 L CA 1.226 56.018 54.840 -0.080 0.000 0.749 147 L CB -0.379 41.644 42.059 -0.061 0.000 0.893 147 L HN 0.211 nan 8.230 nan 0.000 0.432 148 L N -0.518 120.664 121.223 -0.069 0.000 2.395 148 L HA 0.028 4.368 4.340 0.000 0.000 0.218 148 L C 1.328 178.167 176.870 -0.052 0.000 1.130 148 L CA 0.607 55.417 54.840 -0.050 0.000 0.826 148 L CB -0.506 41.527 42.059 -0.043 0.000 0.941 148 L HN 0.533 nan 8.230 nan 0.000 0.451 149 G N 0.959 109.717 108.800 -0.071 0.000 2.246 149 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 149 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 149 G C 0.152 175.008 174.900 -0.072 0.000 1.055 149 G CA -0.051 45.008 45.100 -0.068 0.000 0.851 149 G HN 0.221 nan 8.290 nan 0.000 0.500 150 L N -0.485 120.686 121.223 -0.088 0.000 2.475 150 L HA 0.483 4.823 4.340 0.000 0.000 0.253 150 L C 1.401 178.173 176.870 -0.162 0.000 1.198 150 L CA -1.169 53.610 54.840 -0.101 0.000 0.814 150 L CB 0.256 42.260 42.059 -0.092 0.000 1.134 150 L HN 0.076 nan 8.230 nan 0.000 0.478 151 R N 1.930 122.280 120.500 -0.251 0.000 2.585 151 R HA 0.037 4.377 4.340 0.000 0.000 0.275 151 R C -1.519 174.519 176.300 -0.436 0.000 1.018 151 R CA -1.511 54.312 56.100 -0.462 0.000 1.072 151 R CB -0.107 29.637 30.300 -0.927 0.000 0.953 151 R HN 0.395 nan 8.270 nan 0.000 0.419 152 P HA -0.134 nan 4.420 nan 0.000 0.223 152 P C 0.375 177.626 177.300 -0.083 0.000 1.144 152 P CA 1.378 64.402 63.100 -0.127 0.000 0.783 152 P CB -0.067 31.631 31.700 -0.003 0.000 0.771 153 Y N -1.796 118.502 120.300 -0.004 0.000 2.583 153 Y HA 0.425 4.975 4.550 0.000 0.000 0.294 153 Y C 0.679 176.551 175.900 -0.047 0.000 1.170 153 Y CA -1.552 56.537 58.100 -0.019 0.000 1.265 153 Y CB -1.138 37.311 38.460 -0.018 0.000 1.119 153 Y HN -0.305 nan 8.280 nan 0.000 0.522 154 V N 2.643 122.459 119.914 -0.163 0.000 2.585 154 V HA 0.097 4.218 4.120 0.000 0.000 0.296 154 V C 0.097 176.138 176.094 -0.088 0.000 1.035 154 V CA -0.696 61.529 62.300 -0.125 0.000 1.084 154 V CB 0.475 32.223 31.823 -0.126 0.000 0.953 154 V HN 0.441 nan 8.190 nan 0.000 0.483 155 K N 7.102 127.395 120.400 -0.177 0.000 2.349 155 K HA 0.391 4.711 4.320 0.000 0.000 0.288 155 K C -0.210 176.350 176.600 -0.067 0.000 1.058 155 K CA -0.043 56.151 56.287 -0.155 0.000 0.953 155 K CB 0.711 33.017 32.500 -0.323 0.000 0.997 155 K HN 0.679 nan 8.250 nan 0.000 0.477 156 R N 1.300 121.793 120.500 -0.011 0.000 2.540 156 R HA 0.462 4.802 4.340 0.000 0.000 0.287 156 R C -0.704 175.604 176.300 0.013 0.000 0.980 156 R CA -0.923 55.185 56.100 0.014 0.000 0.966 156 R CB 1.677 32.002 30.300 0.042 0.000 1.106 156 R HN 0.416 nan 8.270 nan 0.000 0.480 157 V N -0.960 118.947 119.914 -0.011 0.000 2.569 157 V HA 0.771 4.891 4.120 0.000 0.000 0.301 157 V C -0.415 175.594 176.094 -0.142 0.000 1.044 157 V CA -0.555 61.712 62.300 -0.055 0.000 0.874 157 V CB 1.749 33.533 31.823 -0.064 0.000 1.002 157 V HN 0.817 nan 8.190 nan 0.000 0.424 158 G N 3.434 112.111 108.800 -0.204 0.000 2.356 158 G HA2 0.613 4.573 3.960 0.000 0.000 0.322 158 G HA3 0.613 4.573 3.960 0.000 0.000 0.322 158 G C -0.960 173.360 174.900 -0.966 0.000 1.125 158 G CA -0.736 44.013 45.100 -0.585 0.000 0.885 158 G HN 1.202 nan 8.290 nan 0.000 0.467 159 V N 2.934 122.096 119.914 -1.253 0.000 2.284 159 V HA 0.430 4.550 4.120 0.000 0.000 0.274 159 V C -1.017 174.552 176.094 -0.875 0.000 1.023 159 V CA -0.582 61.149 62.300 -0.948 0.000 0.808 159 V CB -0.156 31.230 31.823 -0.730 0.000 1.035 159 V HN 0.513 nan 8.190 nan 0.000 0.445 160 F N 1.241 121.208 119.950 0.027 0.000 2.538 160 F HA 0.537 5.064 4.527 0.000 0.000 0.325 160 F C 0.903 176.835 175.800 0.219 0.000 1.066 160 F CA -1.455 56.597 58.000 0.087 0.000 0.946 160 F CB 1.537 40.562 39.000 0.042 0.000 1.199 160 F HN 0.405 nan 8.300 nan 0.000 0.473 161 Q N 0.829 120.793 119.800 0.274 0.000 2.453 161 Q HA -0.243 4.097 4.340 0.000 0.000 0.294 161 Q C 0.561 176.572 176.000 0.018 0.000 1.295 161 Q CA 0.700 56.571 55.803 0.113 0.000 0.853 161 Q CB -1.132 27.658 28.738 0.087 0.000 1.193 161 Q HN 0.797 nan 8.270 nan 0.000 0.461 162 H N -1.998 116.977 119.070 -0.158 0.000 2.460 162 H HA 0.240 4.796 4.556 0.000 0.000 0.297 162 H C 1.468 176.402 175.328 -0.657 0.000 1.023 162 H CA 0.846 56.703 56.048 -0.319 0.000 1.321 162 H CB 0.956 30.503 29.762 -0.358 0.000 1.455 162 H HN 0.533 nan 8.280 nan 0.000 0.539 163 G N 0.074 108.633 108.800 -0.402 0.000 2.472 163 G HA2 -0.260 3.700 3.960 0.000 0.000 0.205 163 G HA3 -0.260 3.700 3.960 0.000 0.000 0.205 163 G C 0.895 175.470 174.900 -0.542 0.000 1.270 163 G CA -0.181 44.659 45.100 -0.433 0.000 0.974 163 G HN 0.358 nan 8.290 nan 0.000 0.542 164 C N 0.713 119.757 119.300 -0.426 0.000 2.409 164 C HA 0.076 4.536 4.460 0.000 0.000 0.288 164 C C 2.444 177.124 174.990 -0.517 0.000 1.395 164 C CA 1.947 60.688 59.018 -0.462 0.000 1.792 164 C CB -2.134 25.406 27.740 -0.333 0.000 1.847 164 C HN 0.625 nan 8.230 nan 0.000 0.534 165 F N 0.221 120.047 119.950 -0.206 0.000 2.765 165 F HA 0.481 5.009 4.527 0.001 0.000 0.302 165 F C 1.822 177.542 175.800 -0.133 0.000 1.111 165 F CA 0.174 58.071 58.000 -0.171 0.000 1.359 165 F CB -1.097 37.869 39.000 -0.055 0.000 1.097 165 F HN -0.011 nan 8.300 nan 0.000 0.577 166 A N 1.263 123.858 122.820 -0.375 0.000 2.178 166 A HA 0.137 4.457 4.320 0.000 0.000 0.218 166 A C 2.394 179.906 177.584 -0.120 0.000 1.157 166 A CA 1.140 53.049 52.037 -0.214 0.000 0.689 166 A CB -1.560 17.236 19.000 -0.340 0.000 0.787 166 A HN 0.521 nan 8.150 nan 0.000 0.465 167 G N -0.288 108.448 108.800 -0.106 0.000 2.408 167 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 167 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 167 G C 1.432 176.297 174.900 -0.060 0.000 1.150 167 G CA 1.105 46.161 45.100 -0.072 0.000 0.776 167 G HN 0.611 nan 8.290 nan 0.000 0.542 168 G N 0.256 109.038 108.800 -0.030 0.000 2.394 168 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 168 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 168 G C 1.840 176.719 174.900 -0.034 0.000 1.165 168 G CA 1.628 46.705 45.100 -0.039 0.000 0.784 168 G HN 0.355 nan 8.290 nan 0.000 0.535 169 T N 1.532 116.105 114.554 0.031 0.000 2.665 169 T HA -0.208 4.142 4.350 0.000 0.000 0.268 169 T C 2.681 177.330 174.700 -0.084 0.000 1.035 169 T CA 2.178 64.284 62.100 0.009 0.000 1.151 169 T CB -0.661 68.248 68.868 0.068 0.000 0.862 169 T HN 0.356 nan 8.240 nan 0.000 0.438 170 V N 0.115 119.960 119.914 -0.115 0.000 2.626 170 V HA -0.017 4.104 4.120 0.000 0.000 0.252 170 V C 2.272 178.297 176.094 -0.115 0.000 1.067 170 V CA 1.326 63.545 62.300 -0.134 0.000 1.081 170 V CB -1.144 30.594 31.823 -0.142 0.000 0.686 170 V HN 0.412 nan 8.190 nan 0.000 0.468 171 L N -0.025 121.135 121.223 -0.104 0.000 2.072 171 L HA -0.044 4.296 4.340 0.000 0.000 0.205 171 L C 3.000 179.803 176.870 -0.112 0.000 1.079 171 L CA 2.102 56.879 54.840 -0.104 0.000 0.752 171 L CB -0.507 41.490 42.059 -0.104 0.000 0.906 171 L HN 0.312 nan 8.230 nan 0.000 0.436 172 R N 0.412 120.842 120.500 -0.117 0.000 2.081 172 R HA -0.163 4.177 4.340 0.000 0.000 0.235 172 R C 2.266 178.494 176.300 -0.120 0.000 1.131 172 R CA 1.345 57.366 56.100 -0.133 0.000 0.960 172 R CB -0.182 30.033 30.300 -0.141 0.000 0.856 172 R HN 0.279 nan 8.270 nan 0.000 0.436 173 L N 0.158 121.315 121.223 -0.111 0.000 2.027 173 L HA -0.073 4.268 4.340 0.000 0.000 0.206 173 L C 2.708 179.511 176.870 -0.111 0.000 1.074 173 L CA 1.281 56.058 54.840 -0.105 0.000 0.745 173 L CB -0.539 41.454 42.059 -0.110 0.000 0.898 173 L HN 0.344 nan 8.230 nan 0.000 0.433 174 A N -0.084 122.666 122.820 -0.117 0.000 1.978 174 A HA -0.270 4.050 4.320 0.000 0.000 0.220 174 A C 2.355 179.861 177.584 -0.130 0.000 1.170 174 A CA 1.986 53.946 52.037 -0.129 0.000 0.636 174 A CB -0.477 18.449 19.000 -0.123 0.000 0.810 174 A HN 0.362 nan 8.150 nan 0.000 0.448 175 K N -0.426 119.906 120.400 -0.113 0.000 2.026 175 K HA -0.211 4.109 4.320 0.000 0.000 0.208 175 K C 1.195 177.735 176.600 -0.100 0.000 1.048 175 K CA 1.822 58.049 56.287 -0.099 0.000 0.929 175 K CB -0.203 32.240 32.500 -0.095 0.000 0.713 175 K HN 0.376 nan 8.250 nan 0.000 0.439 176 D N 0.697 121.035 120.400 -0.104 0.000 2.183 176 D HA -0.096 4.544 4.640 0.000 0.000 0.203 176 D C 1.987 178.221 176.300 -0.110 0.000 0.969 176 D CA 0.800 54.745 54.000 -0.093 0.000 0.842 176 D CB 0.023 40.773 40.800 -0.082 0.000 0.957 176 D HN 0.263 nan 8.370 nan 0.000 0.484 177 L N 0.483 121.615 121.223 -0.153 0.000 2.056 177 L HA -0.057 4.283 4.340 0.000 0.000 0.207 177 L C 2.498 179.177 176.870 -0.319 0.000 1.078 177 L CA 1.056 55.744 54.840 -0.253 0.000 0.749 177 L CB -0.493 41.356 42.059 -0.350 0.000 0.901 177 L HN -0.028 nan 8.230 nan 0.000 0.433 178 A N 0.166 122.838 122.820 -0.247 0.000 1.874 178 A HA -0.152 4.168 4.320 0.000 0.000 0.214 178 A C 2.140 179.658 177.584 -0.111 0.000 1.189 178 A CA 1.135 53.058 52.037 -0.190 0.000 0.615 178 A CB -0.342 18.568 19.000 -0.150 0.000 0.830 178 A HN 0.388 nan 8.150 nan 0.000 0.443 179 E N -0.527 119.621 120.200 -0.087 0.000 2.150 179 E HA -0.173 4.177 4.350 0.000 0.000 0.193 179 E C 1.378 177.955 176.600 -0.040 0.000 0.985 179 E CA 1.191 57.560 56.400 -0.051 0.000 0.814 179 E CB -0.141 29.535 29.700 -0.040 0.000 0.752 179 E HN 0.625 nan 8.360 nan 0.000 0.466 180 N N 0.389 119.059 118.700 -0.050 0.000 2.336 180 N HA -0.007 4.733 4.740 0.000 0.000 0.189 180 N C -0.875 174.627 175.510 -0.014 0.000 1.113 180 N CA 0.129 53.162 53.050 -0.028 0.000 0.858 180 N CB 0.468 38.939 38.487 -0.027 0.000 0.970 180 N HN -0.036 nan 8.380 nan 0.000 0.471 181 N N 0.890 119.576 118.700 -0.024 0.000 2.540 181 N HA 0.035 4.775 4.740 0.000 0.000 0.275 181 N C -1.343 174.179 175.510 0.019 0.000 1.053 181 N CA -0.424 52.633 53.050 0.012 0.000 0.876 181 N CB 1.717 40.228 38.487 0.039 0.000 1.284 181 N HN 0.156 nan 8.380 nan 0.000 0.518 182 K N 0.725 121.142 120.400 0.029 0.000 2.491 182 K HA 0.042 4.362 4.320 0.000 0.000 0.279 182 K C 1.047 177.677 176.600 0.050 0.000 1.026 182 K CA 1.197 57.504 56.287 0.032 0.000 1.070 182 K CB 0.055 32.573 32.500 0.029 0.000 0.887 182 K HN 0.760 nan 8.250 nan 0.000 0.481 183 G N 2.102 110.932 108.800 0.050 0.000 2.184 183 G HA2 -0.330 3.631 3.960 0.000 0.000 0.264 183 G HA3 -0.330 3.631 3.960 0.000 0.000 0.264 183 G C 0.165 175.119 174.900 0.090 0.000 0.975 183 G CA 0.235 45.378 45.100 0.072 0.000 0.642 183 G HN 0.958 nan 8.290 nan 0.000 0.536 184 A N 0.239 123.099 122.820 0.068 0.000 2.488 184 A HA 0.636 4.956 4.320 0.000 0.000 0.249 184 A C 0.672 178.271 177.584 0.025 0.000 1.083 184 A CA 0.335 52.416 52.037 0.073 0.000 0.768 184 A CB 0.288 19.262 19.000 -0.044 0.000 1.017 184 A HN 0.336 nan 8.150 nan 0.000 0.496 185 R N 2.419 122.958 120.500 0.066 0.000 2.422 185 R HA 0.375 4.715 4.340 0.000 0.000 0.307 185 R C -1.432 174.827 176.300 -0.067 0.000 1.004 185 R CA -0.479 55.593 56.100 -0.046 0.000 0.882 185 R CB 1.325 31.646 30.300 0.034 0.000 1.164 185 R HN 0.468 nan 8.270 nan 0.000 0.489 186 V N 4.694 124.518 119.914 -0.150 0.000 2.383 186 V HA 0.268 4.389 4.120 0.000 0.000 0.275 186 V C 0.148 176.139 176.094 -0.172 0.000 1.036 186 V CA -0.898 61.333 62.300 -0.117 0.000 0.889 186 V CB 1.394 33.127 31.823 -0.150 0.000 0.985 186 V HN 0.439 nan 8.190 nan 0.000 0.459 187 L N 7.766 128.917 121.223 -0.119 0.000 2.255 187 L HA 0.581 4.921 4.340 0.000 0.000 0.289 187 L C -0.293 176.518 176.870 -0.098 0.000 1.046 187 L CA 0.332 55.093 54.840 -0.131 0.000 0.816 187 L CB 1.212 43.219 42.059 -0.087 0.000 1.197 187 L HN 0.433 nan 8.230 nan 0.000 0.427 188 V N 5.837 125.684 119.914 -0.112 0.000 2.483 188 V HA 0.625 4.746 4.120 0.000 0.000 0.295 188 V C -0.347 175.695 176.094 -0.087 0.000 1.035 188 V CA -0.626 61.615 62.300 -0.098 0.000 0.896 188 V CB 1.745 33.505 31.823 -0.106 0.000 0.986 188 V HN 0.530 nan 8.190 nan 0.000 0.447 189 V N 3.450 123.319 119.914 -0.076 0.000 2.569 189 V HA 0.366 4.486 4.120 0.000 0.000 0.301 189 V C -0.505 175.558 176.094 -0.052 0.000 1.044 189 V CA -0.434 61.831 62.300 -0.058 0.000 0.874 189 V CB 1.828 33.627 31.823 -0.041 0.000 1.002 189 V HN 0.978 nan 8.190 nan 0.000 0.424 190 C N 3.251 122.527 119.300 -0.039 0.000 2.303 190 C HA 0.778 5.238 4.460 0.000 0.000 0.326 190 C C 0.555 175.548 174.990 0.006 0.000 1.285 190 C CA -0.345 58.656 59.018 -0.028 0.000 1.675 190 C CB 1.018 28.743 27.740 -0.026 0.000 2.289 190 C HN 0.867 nan 8.230 nan 0.000 0.512 191 S N 2.931 118.636 115.700 0.009 0.000 2.779 191 S HA 0.461 4.931 4.470 0.000 0.000 0.293 191 S C -1.201 173.405 174.600 0.009 0.000 1.150 191 S CA -0.331 57.881 58.200 0.020 0.000 1.057 191 S CB 0.339 63.550 63.200 0.017 0.000 1.021 191 S HN 0.757 nan 8.310 nan 0.000 0.485 192 E N 2.989 123.192 120.200 0.004 0.000 2.199 192 E HA 0.505 4.855 4.350 0.000 0.000 0.265 192 E C -1.104 175.495 176.600 -0.002 0.000 0.882 192 E CA -0.639 55.750 56.400 -0.018 0.000 0.759 192 E CB 2.047 31.718 29.700 -0.049 0.000 1.148 192 E HN 0.402 nan 8.360 nan 0.000 0.412 193 V N 1.953 121.864 119.914 -0.006 0.000 2.588 193 V HA 0.172 4.292 4.120 0.000 0.000 0.304 193 V C 1.188 177.313 176.094 0.052 0.000 1.042 193 V CA -0.685 61.628 62.300 0.022 0.000 0.877 193 V CB 1.796 33.592 31.823 -0.045 0.000 0.996 193 V HN 0.832 nan 8.190 nan 0.000 0.425 194 T N 0.344 114.971 114.554 0.122 0.000 3.227 194 T HA 0.007 4.358 4.350 0.000 0.000 0.257 194 T C 1.574 176.424 174.700 0.250 0.000 1.162 194 T CA 0.813 63.030 62.100 0.194 0.000 1.051 194 T CB 0.040 69.076 68.868 0.280 0.000 0.953 194 T HN 0.789 nan 8.240 nan 0.000 0.535 195 A N 0.815 123.749 122.820 0.190 0.000 2.070 195 A HA 0.113 4.433 4.320 0.000 0.000 0.220 195 A C 2.390 180.084 177.584 0.184 0.000 1.159 195 A CA 1.098 53.255 52.037 0.201 0.000 0.656 195 A CB -0.783 18.291 19.000 0.123 0.000 0.800 195 A HN 0.488 nan 8.150 nan 0.000 0.453 196 V N 0.118 120.118 119.914 0.144 0.000 2.951 196 V HA -0.056 4.064 4.120 0.000 0.000 0.255 196 V C 2.131 178.345 176.094 0.200 0.000 1.088 196 V CA 2.443 64.822 62.300 0.130 0.000 1.109 196 V CB -0.190 31.674 31.823 0.069 0.000 0.724 196 V HN 0.788 nan 8.190 nan 0.000 0.471 197 T N -3.826 110.893 114.554 0.275 0.000 2.975 197 T HA 0.237 4.587 4.350 0.000 0.000 0.257 197 T C 0.375 175.363 174.700 0.480 0.000 1.003 197 T CA -0.241 62.108 62.100 0.416 0.000 0.932 197 T CB -0.298 68.815 68.868 0.407 0.000 1.087 197 T HN 0.262 nan 8.240 nan 0.000 0.512 198 F N 4.432 124.556 119.950 0.291 0.000 2.529 198 F HA 0.511 5.038 4.527 0.000 0.000 0.365 198 F C 0.504 176.439 175.800 0.226 0.000 1.102 198 F CA -0.482 57.690 58.000 0.286 0.000 1.271 198 F CB 0.512 39.672 39.000 0.267 0.000 1.120 198 F HN 0.369 nan 8.300 nan 0.000 0.579 199 R N 3.953 124.140 120.500 -0.522 0.000 2.728 199 R HA 0.560 4.900 4.340 0.000 0.000 0.274 199 R C -0.719 175.334 176.300 -0.412 0.000 1.032 199 R CA -0.787 55.114 56.100 -0.332 0.000 0.866 199 R CB 0.224 30.448 30.300 -0.126 0.000 1.263 199 R HN 0.836 nan 8.270 nan 0.000 0.475 200 G N 0.931 109.582 108.800 -0.249 0.000 2.716 200 G HA2 0.373 4.333 3.960 0.000 0.000 0.251 200 G HA3 0.373 4.333 3.960 0.000 0.000 0.251 200 G C -2.176 172.601 174.900 -0.204 0.000 1.224 200 G CA -0.943 43.971 45.100 -0.311 0.000 0.891 200 G HN 0.577 nan 8.290 nan 0.000 0.561 201 P HA 0.360 nan 4.420 nan 0.000 0.285 201 P C -0.947 176.084 177.300 -0.449 0.000 1.269 201 P CA -0.407 62.457 63.100 -0.393 0.000 0.844 201 P CB 2.066 33.391 31.700 -0.624 0.000 1.094 202 S N 0.317 115.759 115.700 -0.429 0.000 2.619 202 S HA 0.304 4.775 4.470 0.000 0.000 0.280 202 S C 0.328 174.822 174.600 -0.176 0.000 1.150 202 S CA -0.603 57.321 58.200 -0.461 0.000 0.978 202 S CB 0.369 63.038 63.200 -0.885 0.000 1.041 202 S HN 0.438 nan 8.310 nan 0.000 0.485 203 D N 3.063 123.393 120.400 -0.116 0.000 2.378 203 D HA 0.025 4.665 4.640 0.000 0.000 0.227 203 D C 1.060 177.312 176.300 -0.080 0.000 1.012 203 D CA 0.611 54.577 54.000 -0.057 0.000 0.905 203 D CB -0.111 40.672 40.800 -0.030 0.000 0.895 203 D HN 0.444 nan 8.370 nan 0.000 0.532 204 T N -1.224 113.260 114.554 -0.117 0.000 3.022 204 T HA 0.056 4.406 4.350 0.000 0.000 0.250 204 T C -0.400 173.976 174.700 -0.541 0.000 1.060 204 T CA 0.084 62.023 62.100 -0.270 0.000 1.013 204 T CB -0.013 68.694 68.868 -0.269 0.000 0.982 204 T HN 0.319 nan 8.240 nan 0.000 0.508 205 H N 0.889 119.878 119.070 -0.135 0.000 2.380 205 H HA 0.356 4.912 4.556 0.000 0.000 0.231 205 H C 0.536 175.820 175.328 -0.073 0.000 1.415 205 H CA -0.575 55.413 56.048 -0.100 0.000 1.433 205 H CB 0.154 29.849 29.762 -0.113 0.000 1.544 205 H HN -0.048 nan 8.280 nan 0.000 0.503 206 L N 0.909 122.146 121.223 0.023 0.000 2.217 206 L HA -0.107 4.233 4.340 0.000 0.000 0.211 206 L C 2.041 178.955 176.870 0.073 0.000 1.107 206 L CA 1.353 56.222 54.840 0.050 0.000 0.783 206 L CB -0.546 41.536 42.059 0.038 0.000 0.919 206 L HN 0.684 nan 8.230 nan 0.000 0.442 207 D N -0.909 119.531 120.400 0.068 0.000 2.117 207 D HA -0.155 4.485 4.640 0.000 0.000 0.198 207 D C 1.669 178.045 176.300 0.126 0.000 0.982 207 D CA 1.339 55.394 54.000 0.091 0.000 0.828 207 D CB -0.007 40.846 40.800 0.090 0.000 0.967 207 D HN 0.185 nan 8.370 nan 0.000 0.464 208 S N 0.296 116.045 115.700 0.082 0.000 2.436 208 S HA -0.025 4.445 4.470 0.000 0.000 0.228 208 S C 1.863 176.546 174.600 0.138 0.000 1.014 208 S CA 0.034 58.261 58.200 0.044 0.000 0.950 208 S CB -0.175 62.860 63.200 -0.274 0.000 0.784 208 S HN 0.175 nan 8.310 nan 0.000 0.504 209 L N 1.733 123.011 121.223 0.093 0.000 2.201 209 L HA 0.087 4.427 4.340 0.000 0.000 0.212 209 L C 2.158 179.127 176.870 0.165 0.000 1.105 209 L CA 1.103 55.996 54.840 0.087 0.000 0.775 209 L CB -0.577 41.529 42.059 0.079 0.000 0.913 209 L HN 0.186 nan 8.230 nan 0.000 0.440 210 V N -0.216 119.789 119.914 0.152 0.000 2.594 210 V HA -0.173 3.947 4.120 0.000 0.000 0.253 210 V C 2.331 178.379 176.094 -0.076 0.000 1.069 210 V CA 1.830 64.186 62.300 0.094 0.000 1.082 210 V CB -0.768 31.090 31.823 0.058 0.000 0.680 210 V HN 0.612 nan 8.190 nan 0.000 0.469 211 G N -1.356 107.345 108.800 -0.166 0.000 2.443 211 G HA2 -0.193 3.768 3.960 0.000 0.000 0.219 211 G HA3 -0.193 3.768 3.960 0.000 0.000 0.219 211 G C 1.357 175.853 174.900 -0.673 0.000 1.131 211 G CA 0.475 45.018 45.100 -0.929 0.000 0.775 211 G HN 0.530 nan 8.290 nan 0.000 0.547 212 Q N 0.238 119.968 119.800 -0.116 0.000 2.436 212 Q HA 0.158 4.499 4.340 0.000 0.000 0.209 212 Q C 2.440 178.542 176.000 0.171 0.000 0.965 212 Q CA 0.956 56.755 55.803 -0.005 0.000 0.910 212 Q CB -0.039 28.527 28.738 -0.287 0.000 0.980 212 Q HN 0.504 nan 8.270 nan 0.000 0.491 213 A N -0.577 122.322 122.820 0.133 0.000 2.220 213 A HA 0.180 4.500 4.320 0.000 0.000 0.211 213 A C 1.787 179.289 177.584 -0.136 0.000 1.176 213 A CA 0.154 52.184 52.037 -0.012 0.000 0.834 213 A CB 0.169 19.085 19.000 -0.140 0.000 0.868 213 A HN 0.257 nan 8.150 nan 0.000 0.488 214 L N -1.812 119.290 121.223 -0.203 0.000 2.467 214 L HA 0.308 4.648 4.340 0.000 0.000 0.213 214 L C -0.191 176.715 176.870 0.060 0.000 1.053 214 L CA -0.267 54.496 54.840 -0.127 0.000 0.847 214 L CB -0.253 41.715 42.059 -0.152 0.000 1.075 214 L HN 0.150 nan 8.230 nan 0.000 0.479 215 F N 1.768 121.701 119.950 -0.029 0.000 2.543 215 F HA 0.467 4.995 4.527 0.000 0.000 0.375 215 F C 0.977 176.772 175.800 -0.009 0.000 1.075 215 F CA -0.949 57.036 58.000 -0.025 0.000 1.225 215 F CB -0.182 38.795 39.000 -0.038 0.000 1.099 215 F HN -0.154 nan 8.300 nan 0.000 0.561 216 G N 2.000 110.915 108.800 0.192 0.000 2.658 216 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 216 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 216 G C -1.604 173.353 174.900 0.095 0.000 1.320 216 G CA -0.841 44.329 45.100 0.116 0.000 0.933 216 G HN 0.364 nan 8.290 nan 0.000 0.476 217 D N -0.949 119.524 120.400 0.121 0.000 2.217 217 D HA 0.724 5.364 4.640 0.000 0.000 0.248 217 D C 0.446 176.789 176.300 0.072 0.000 1.008 217 D CA 0.299 54.361 54.000 0.103 0.000 0.914 217 D CB 1.823 42.715 40.800 0.153 0.000 1.182 217 D HN 0.827 nan 8.370 nan 0.000 0.451 218 G N -1.187 107.638 108.800 0.041 0.000 2.355 218 G HA2 0.616 4.576 3.960 0.000 0.000 0.296 218 G HA3 0.616 4.576 3.960 0.000 0.000 0.296 218 G C -1.971 173.003 174.900 0.124 0.000 1.507 218 G CA -0.364 44.768 45.100 0.054 0.000 0.823 218 G HN 0.587 nan 8.290 nan 0.000 0.569 219 A N -0.817 122.134 122.820 0.219 0.000 2.486 219 A HA 1.075 5.395 4.320 0.000 0.000 0.300 219 A C -0.241 177.403 177.584 0.100 0.000 1.048 219 A CA 0.124 52.243 52.037 0.137 0.000 0.696 219 A CB 1.714 20.745 19.000 0.052 0.000 1.278 219 A HN 2.502 nan 8.150 nan 0.000 0.405 220 A N 0.593 123.425 122.820 0.021 0.000 2.422 220 A HA 0.919 5.239 4.320 0.000 0.000 0.302 220 A C -0.321 177.200 177.584 -0.105 0.000 1.041 220 A CA 0.081 52.030 52.037 -0.147 0.000 0.708 220 A CB 1.396 20.312 19.000 -0.139 0.000 1.257 220 A HN 2.460 nan 8.150 nan 0.000 0.414 221 A N 1.900 124.640 122.820 -0.133 0.000 2.386 221 A HA 0.859 5.179 4.320 0.000 0.000 0.311 221 A C -0.966 176.551 177.584 -0.112 0.000 1.068 221 A CA -0.432 51.543 52.037 -0.103 0.000 0.743 221 A CB 0.927 19.877 19.000 -0.083 0.000 1.258 221 A HN 0.922 nan 8.150 nan 0.000 0.429 222 L N 1.841 122.996 121.223 -0.113 0.000 2.350 222 L HA 0.630 4.970 4.340 0.000 0.000 0.260 222 L C -1.002 175.760 176.870 -0.180 0.000 1.015 222 L CA -0.862 53.903 54.840 -0.126 0.000 0.821 222 L CB 1.958 43.952 42.059 -0.107 0.000 1.370 222 L HN 0.458 nan 8.230 nan 0.000 0.416 223 I N 2.234 122.658 120.570 -0.243 0.000 2.406 223 I HA 0.495 4.666 4.170 0.000 0.000 0.290 223 I C -0.476 175.436 176.117 -0.342 0.000 0.999 223 I CA -0.481 60.565 61.300 -0.424 0.000 1.124 223 I CB 1.995 39.516 38.000 -0.798 0.000 1.289 223 I HN 0.197 nan 8.210 nan 0.000 0.441 224 V N 4.614 124.349 119.914 -0.298 0.000 2.680 224 V HA 0.979 5.099 4.120 0.000 0.000 0.309 224 V C 0.208 176.181 176.094 -0.201 0.000 1.052 224 V CA -0.510 61.669 62.300 -0.202 0.000 0.908 224 V CB 2.074 33.807 31.823 -0.150 0.000 1.001 224 V HN 0.962 nan 8.190 nan 0.000 0.431 225 G N 1.549 110.266 108.800 -0.138 0.000 2.616 225 G HA2 0.540 4.501 3.960 0.000 0.000 0.294 225 G HA3 0.540 4.501 3.960 0.000 0.000 0.294 225 G C -1.161 173.710 174.900 -0.048 0.000 1.489 225 G CA -0.456 44.587 45.100 -0.096 0.000 0.836 225 G HN 0.595 nan 8.290 nan 0.000 0.527 226 S N 0.254 115.935 115.700 -0.032 0.000 2.672 226 S HA 0.555 5.026 4.470 0.000 0.000 0.276 226 S C -0.337 174.268 174.600 0.009 0.000 1.207 226 S CA -0.307 57.887 58.200 -0.011 0.000 1.002 226 S CB 0.932 64.124 63.200 -0.014 0.000 0.998 226 S HN 0.732 nan 8.310 nan 0.000 0.542 227 D N 0.713 121.123 120.400 0.015 0.000 2.812 227 D HA -0.095 4.545 4.640 0.000 0.000 0.237 227 D C -2.548 173.773 176.300 0.036 0.000 1.162 227 D CA 0.155 54.169 54.000 0.024 0.000 0.740 227 D CB -1.597 39.218 40.800 0.025 0.000 1.000 227 D HN 0.242 nan 8.370 nan 0.000 0.416 228 P HA 0.059 nan 4.420 nan 0.000 0.266 228 P C 0.149 177.479 177.300 0.050 0.000 1.195 228 P CA -0.462 62.669 63.100 0.052 0.000 0.768 228 P CB 0.723 32.446 31.700 0.038 0.000 0.838 229 V N 6.241 126.195 119.914 0.066 0.000 2.415 229 V HA 0.117 4.237 4.120 0.000 0.000 0.267 229 V C -1.877 174.236 176.094 0.032 0.000 1.042 229 V CA -1.418 60.910 62.300 0.046 0.000 1.000 229 V CB 0.254 32.105 31.823 0.047 0.000 1.015 229 V HN 0.583 nan 8.190 nan 0.000 0.478 230 P HA 0.012 nan 4.420 nan 0.000 0.261 230 P C 0.730 178.033 177.300 0.006 0.000 1.173 230 P CA 0.547 63.652 63.100 0.010 0.000 0.760 230 P CB 0.315 32.019 31.700 0.005 0.000 0.783 231 E N 0.935 121.136 120.200 0.002 0.000 4.908 231 E HA -0.252 4.098 4.350 0.000 0.000 0.164 231 E C 1.363 177.961 176.600 -0.002 0.000 1.196 231 E CA 1.678 58.075 56.400 -0.004 0.000 2.347 231 E CB -1.670 28.025 29.700 -0.008 0.000 1.786 231 E HN 0.352 nan 8.360 nan 0.000 0.456 232 I N 1.354 121.924 120.570 0.000 0.000 2.202 232 I HA -0.042 4.129 4.170 0.000 0.000 0.242 232 I C 1.223 177.350 176.117 0.016 0.000 1.091 232 I CA 1.413 62.707 61.300 -0.009 0.000 1.368 232 I CB -0.744 37.244 38.000 -0.020 0.000 1.058 232 I HN 0.153 nan 8.210 nan 0.000 0.410 233 E N 0.907 121.141 120.200 0.056 0.000 2.212 233 E HA 0.403 4.753 4.350 0.000 0.000 0.270 233 E C -0.478 176.165 176.600 0.071 0.000 0.956 233 E CA -0.585 55.887 56.400 0.120 0.000 0.825 233 E CB 1.368 31.184 29.700 0.194 0.000 1.167 233 E HN 0.141 nan 8.360 nan 0.000 0.400 234 K N 2.520 122.963 120.400 0.072 0.000 2.572 234 K HA 0.352 4.672 4.320 0.000 0.000 0.244 234 K C -2.714 173.885 176.600 -0.002 0.000 0.965 234 K CA -1.872 54.426 56.287 0.020 0.000 0.943 234 K CB 1.476 33.979 32.500 0.004 0.000 1.154 234 K HN 0.172 nan 8.250 nan 0.000 0.447 235 P HA 0.033 nan 4.420 nan 0.000 0.266 235 P C -0.027 177.213 177.300 -0.101 0.000 1.193 235 P CA 0.184 63.260 63.100 -0.039 0.000 0.770 235 P CB 0.666 32.345 31.700 -0.035 0.000 0.836 236 I N 0.035 120.534 120.570 -0.119 0.000 3.971 236 I HA 0.211 4.381 4.170 0.000 0.000 0.303 236 I C 0.068 175.846 176.117 -0.565 0.000 1.233 236 I CA 0.516 61.633 61.300 -0.304 0.000 1.346 236 I CB 0.275 38.177 38.000 -0.163 0.000 1.273 236 I HN 0.204 nan 8.210 nan 0.000 0.448 237 F N 0.108 120.048 119.950 -0.016 0.000 2.693 237 F HA 0.405 4.932 4.527 0.000 0.000 0.309 237 F C -0.673 175.140 175.800 0.022 0.000 1.129 237 F CA -0.896 57.117 58.000 0.021 0.000 0.948 237 F CB 1.550 40.587 39.000 0.060 0.000 1.315 237 F HN -0.253 nan 8.300 nan 0.000 0.447 238 E N 2.132 122.491 120.200 0.265 0.000 2.212 238 E HA 0.562 4.912 4.350 0.000 0.000 0.268 238 E C -1.064 175.633 176.600 0.162 0.000 0.902 238 E CA -0.903 55.590 56.400 0.156 0.000 0.779 238 E CB 2.319 32.087 29.700 0.112 0.000 1.172 238 E HN 0.440 nan 8.360 nan 0.000 0.409 239 M N 2.316 121.975 119.600 0.099 0.000 2.216 239 M HA 0.199 4.679 4.480 0.000 0.000 0.356 239 M C 0.387 176.746 176.300 0.099 0.000 1.205 239 M CA -0.228 55.114 55.300 0.070 0.000 1.122 239 M CB 1.420 34.024 32.600 0.008 0.000 1.571 239 M HN 0.389 nan 8.290 nan 0.000 0.464 240 V N 1.317 121.307 119.914 0.126 0.000 2.996 240 V HA 0.225 4.345 4.120 0.000 0.000 0.235 240 V C -0.417 175.788 176.094 0.186 0.000 1.205 240 V CA 0.381 62.783 62.300 0.171 0.000 1.225 240 V CB 0.479 32.450 31.823 0.248 0.000 0.995 240 V HN 0.925 nan 8.190 nan 0.000 0.484 241 W N 0.426 121.665 121.300 -0.102 0.000 3.296 241 W HA 0.577 5.237 4.660 0.000 0.000 0.314 241 W C -1.068 175.354 176.519 -0.162 0.000 1.238 241 W CA -0.086 57.176 57.345 -0.138 0.000 1.193 241 W CB 1.658 31.003 29.460 -0.192 0.000 1.383 241 W HN 0.071 nan 8.180 nan 0.000 0.545 242 T N 1.494 115.521 114.554 -0.879 0.000 2.896 242 T HA 0.930 5.281 4.350 0.000 0.000 0.297 242 T C -0.870 173.075 174.700 -1.259 0.000 1.108 242 T CA -0.508 61.086 62.100 -0.845 0.000 1.004 242 T CB 1.662 70.257 68.868 -0.454 0.000 1.159 242 T HN 1.320 nan 8.240 nan 0.000 0.499 243 A N 1.015 123.351 122.820 -0.808 0.000 2.612 243 A HA 0.806 5.126 4.320 0.000 0.000 0.293 243 A C -1.530 175.883 177.584 -0.285 0.000 1.075 243 A CA -0.837 50.842 52.037 -0.597 0.000 0.680 243 A CB 2.040 20.679 19.000 -0.602 0.000 1.279 243 A HN 0.967 nan 8.150 nan 0.000 0.411 244 Q N 0.473 120.148 119.800 -0.208 0.000 2.289 244 Q HA 0.671 5.011 4.340 0.000 0.000 0.270 244 Q C -1.512 174.407 176.000 -0.135 0.000 1.038 244 Q CA -0.277 55.424 55.803 -0.170 0.000 0.812 244 Q CB 2.410 31.030 28.738 -0.196 0.000 1.300 244 Q HN 0.939 nan 8.270 nan 0.000 0.427 245 T N 2.871 117.354 114.554 -0.118 0.000 2.843 245 T HA 0.616 4.966 4.350 0.000 0.000 0.302 245 T C -1.319 173.321 174.700 -0.101 0.000 1.232 245 T CA -0.460 61.589 62.100 -0.086 0.000 1.009 245 T CB 1.085 69.935 68.868 -0.031 0.000 1.254 245 T HN 0.531 nan 8.240 nan 0.000 0.504 246 I N 2.802 123.326 120.570 -0.077 0.000 2.339 246 I HA 0.560 4.730 4.170 0.000 0.000 0.290 246 I C 0.705 176.799 176.117 -0.038 0.000 0.994 246 I CA -1.058 60.201 61.300 -0.068 0.000 1.191 246 I CB 1.526 39.490 38.000 -0.060 0.000 1.343 246 I HN 0.750 nan 8.210 nan 0.000 0.458 247 A N 9.308 132.110 122.820 -0.031 0.000 2.477 247 A HA 0.428 4.748 4.320 0.000 0.000 0.246 247 A C -2.159 175.415 177.584 -0.016 0.000 1.078 247 A CA -1.038 50.986 52.037 -0.023 0.000 0.770 247 A CB -0.457 18.526 19.000 -0.028 0.000 1.011 247 A HN 0.471 nan 8.150 nan 0.000 0.494 248 P HA 0.046 nan 4.420 nan 0.000 0.270 248 P C -0.597 176.700 177.300 -0.005 0.000 1.223 248 P CA 0.128 63.223 63.100 -0.008 0.000 0.785 248 P CB 0.338 32.035 31.700 -0.006 0.000 0.923 249 D N -0.350 120.049 120.400 -0.001 0.000 2.737 249 D HA -0.132 4.508 4.640 0.000 0.000 0.233 249 D C 0.224 176.528 176.300 0.006 0.000 1.155 249 D CA 1.405 55.407 54.000 0.003 0.000 0.667 249 D CB -1.729 39.072 40.800 0.003 0.000 1.060 249 D HN 0.536 nan 8.370 nan 0.000 0.427 250 S N -0.651 115.053 115.700 0.007 0.000 2.588 250 S HA 0.085 4.556 4.470 0.000 0.000 0.245 250 S C 1.552 176.166 174.600 0.023 0.000 1.021 250 S CA -0.191 58.017 58.200 0.014 0.000 1.006 250 S CB 1.011 64.216 63.200 0.009 0.000 0.830 250 S HN 0.227 nan 8.310 nan 0.000 0.468 251 E N 2.630 122.843 120.200 0.021 0.000 2.444 251 E HA -0.215 4.135 4.350 0.000 0.000 0.222 251 E C 0.994 177.613 176.600 0.032 0.000 1.110 251 E CA 2.019 58.434 56.400 0.023 0.000 0.873 251 E CB -1.196 28.517 29.700 0.022 0.000 0.749 251 E HN 0.861 nan 8.360 nan 0.000 0.478 252 G N -1.243 107.583 108.800 0.043 0.000 4.887 252 G HA2 0.365 4.325 3.960 0.000 0.000 0.220 252 G HA3 0.365 4.325 3.960 0.000 0.000 0.220 252 G C 0.855 175.803 174.900 0.081 0.000 0.775 252 G CA 0.410 45.542 45.100 0.054 0.000 1.041 252 G HN 0.466 nan 8.290 nan 0.000 0.627 253 A N 0.181 123.046 122.820 0.076 0.000 1.940 253 A HA 0.313 4.633 4.320 0.000 0.000 0.219 253 A C 1.013 178.672 177.584 0.125 0.000 1.176 253 A CA 1.115 53.206 52.037 0.089 0.000 0.631 253 A CB -0.182 18.858 19.000 0.066 0.000 0.814 253 A HN 0.603 nan 8.150 nan 0.000 0.446 254 I N 0.491 121.134 120.570 0.121 0.000 2.529 254 I HA 0.370 4.540 4.170 0.000 0.000 0.284 254 I C -1.696 174.491 176.117 0.117 0.000 1.088 254 I CA -0.728 60.662 61.300 0.150 0.000 1.062 254 I CB 2.010 40.105 38.000 0.158 0.000 1.218 254 I HN 0.378 nan 8.210 nan 0.000 0.442 255 D N 4.212 124.683 120.400 0.118 0.000 2.664 255 D HA 0.844 5.484 4.640 0.000 0.000 0.292 255 D C -0.605 175.696 176.300 0.003 0.000 1.214 255 D CA -0.722 53.282 54.000 0.007 0.000 0.932 255 D CB 1.889 42.631 40.800 -0.097 0.000 1.420 255 D HN 0.587 nan 8.370 nan 0.000 0.471 256 G N -1.657 107.018 108.800 -0.208 0.000 2.698 256 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 256 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 256 G C -1.816 172.800 174.900 -0.474 0.000 1.437 256 G CA -0.806 44.195 45.100 -0.165 0.000 0.852 256 G HN 0.524 nan 8.290 nan 0.000 0.499 257 H N 0.998 120.139 119.070 0.117 0.000 2.840 257 H HA 0.278 4.834 4.556 0.000 0.000 0.340 257 H C -0.970 174.397 175.328 0.066 0.000 1.004 257 H CA -0.684 55.404 56.048 0.066 0.000 1.288 257 H CB 2.470 32.260 29.762 0.047 0.000 1.607 257 H HN 0.352 nan 8.280 nan 0.000 0.522 258 L N 4.824 126.131 121.223 0.140 0.000 2.295 258 L HA 0.277 4.617 4.340 0.000 0.000 0.288 258 L C -0.308 176.610 176.870 0.080 0.000 1.079 258 L CA 0.198 55.093 54.840 0.092 0.000 0.830 258 L CB -0.323 41.772 42.059 0.060 0.000 1.200 258 L HN 0.583 nan 8.230 nan 0.000 0.438 259 R N 3.064 123.604 120.500 0.067 0.000 3.018 259 R HA 0.293 4.633 4.340 0.000 0.000 0.243 259 R C 0.736 177.046 176.300 0.017 0.000 1.315 259 R CA -0.714 55.409 56.100 0.037 0.000 1.039 259 R CB 0.603 30.921 30.300 0.030 0.000 1.315 259 R HN 0.478 nan 8.270 nan 0.000 0.492 260 E N 0.704 120.905 120.200 0.001 0.000 2.265 260 E HA -0.094 4.256 4.350 0.000 0.000 0.196 260 E C 0.931 177.524 176.600 -0.012 0.000 0.996 260 E CA 1.440 57.836 56.400 -0.005 0.000 0.832 260 E CB 0.110 29.804 29.700 -0.011 0.000 0.756 260 E HN 0.534 nan 8.360 nan 0.000 0.491 261 A N 0.597 123.402 122.820 -0.025 0.000 2.379 261 A HA 0.464 4.784 4.320 0.000 0.000 0.236 261 A C 0.868 178.440 177.584 -0.021 0.000 1.272 261 A CA 0.548 52.557 52.037 -0.045 0.000 0.886 261 A CB 0.003 18.940 19.000 -0.106 0.000 0.962 261 A HN 0.256 nan 8.150 nan 0.000 0.504 262 G N -1.017 107.790 108.800 0.012 0.000 2.582 262 G HA2 0.090 4.050 3.960 0.000 0.000 0.222 262 G HA3 0.090 4.050 3.960 0.000 0.000 0.222 262 G C -0.603 174.337 174.900 0.067 0.000 1.311 262 G CA -0.319 44.809 45.100 0.046 0.000 0.915 262 G HN 1.127 nan 8.290 nan 0.000 0.528 263 L N 1.714 123.003 121.223 0.111 0.000 2.325 263 L HA 0.641 4.981 4.340 0.000 0.000 0.284 263 L C 1.310 178.303 176.870 0.205 0.000 1.089 263 L CA 0.643 55.576 54.840 0.155 0.000 0.836 263 L CB 0.426 42.584 42.059 0.166 0.000 1.184 263 L HN 1.252 nan 8.230 nan 0.000 0.444 264 T N 2.399 117.048 114.554 0.159 0.000 2.907 264 T HA 0.716 5.067 4.350 0.000 0.000 0.284 264 T C -0.385 174.439 174.700 0.207 0.000 1.004 264 T CA -0.566 61.561 62.100 0.045 0.000 1.063 264 T CB 0.948 69.834 68.868 0.030 0.000 0.992 264 T HN 0.416 nan 8.240 nan 0.000 0.483 265 F N -0.387 119.672 119.950 0.182 0.000 2.588 265 F HA 0.714 5.241 4.527 0.000 0.000 0.310 265 F C -1.176 174.745 175.800 0.202 0.000 1.082 265 F CA -1.404 56.751 58.000 0.259 0.000 0.929 265 F CB 1.143 40.282 39.000 0.232 0.000 1.254 265 F HN 0.564 nan 8.300 nan 0.000 0.455 266 H N 3.141 122.378 119.070 0.279 0.000 2.762 266 H HA 0.546 5.102 4.556 0.000 0.000 0.310 266 H C -1.337 174.139 175.328 0.247 0.000 1.004 266 H CA -0.831 55.348 56.048 0.218 0.000 1.267 266 H CB 1.707 31.571 29.762 0.169 0.000 1.437 266 H HN 0.806 nan 8.280 nan 0.000 0.498 267 L N 3.439 124.869 121.223 0.345 0.000 2.337 267 L HA 0.352 4.692 4.340 0.000 0.000 0.269 267 L C -0.395 176.589 176.870 0.189 0.000 1.018 267 L CA -0.486 54.516 54.840 0.271 0.000 0.876 267 L CB 0.217 42.447 42.059 0.285 0.000 1.236 267 L HN 0.405 nan 8.230 nan 0.000 0.436 268 K N 2.988 123.484 120.400 0.161 0.000 2.451 268 K HA 0.129 4.450 4.320 0.000 0.000 0.280 268 K C 1.223 177.877 176.600 0.089 0.000 1.020 268 K CA 0.556 56.912 56.287 0.115 0.000 1.008 268 K CB 0.731 33.290 32.500 0.098 0.000 0.917 268 K HN 0.821 nan 8.250 nan 0.000 0.478 269 G N 1.996 110.839 108.800 0.072 0.000 2.653 269 G HA2 -0.177 3.784 3.960 0.000 0.000 0.212 269 G HA3 -0.177 3.784 3.960 0.000 0.000 0.212 269 G C 0.993 175.916 174.900 0.037 0.000 1.138 269 G CA 0.604 45.736 45.100 0.054 0.000 0.782 269 G HN 0.663 nan 8.290 nan 0.000 0.535 270 A N -0.324 122.518 122.820 0.038 0.000 2.275 270 A HA 0.434 4.754 4.320 0.000 0.000 0.212 270 A C 2.217 179.807 177.584 0.010 0.000 1.201 270 A CA 0.407 52.456 52.037 0.021 0.000 0.843 270 A CB 0.086 19.099 19.000 0.022 0.000 0.873 270 A HN 0.165 nan 8.150 nan 0.000 0.492 271 V N 1.000 120.926 119.914 0.021 0.000 2.287 271 V HA -0.194 3.926 4.120 0.000 0.000 0.248 271 V C -0.056 176.010 176.094 -0.046 0.000 1.053 271 V CA 2.681 64.982 62.300 0.003 0.000 1.027 271 V CB -1.515 30.331 31.823 0.038 0.000 0.646 271 V HN 0.371 nan 8.190 nan 0.000 0.447 272 P HA -0.159 nan 4.420 nan 0.000 0.214 272 P C 1.326 178.580 177.300 -0.076 0.000 1.163 272 P CA 1.723 64.785 63.100 -0.063 0.000 0.889 272 P CB -0.088 31.595 31.700 -0.029 0.000 0.790 273 D N -0.684 119.688 120.400 -0.047 0.000 2.104 273 D HA -0.137 4.503 4.640 0.000 0.000 0.194 273 D C 2.015 178.280 176.300 -0.059 0.000 0.994 273 D CA 1.155 55.129 54.000 -0.043 0.000 0.830 273 D CB -0.562 40.224 40.800 -0.023 0.000 0.959 273 D HN 0.194 nan 8.370 nan 0.000 0.452 274 I N 0.845 121.379 120.570 -0.059 0.000 2.208 274 I HA -0.247 3.923 4.170 0.000 0.000 0.245 274 I C 2.545 178.591 176.117 -0.119 0.000 1.097 274 I CA 0.683 61.943 61.300 -0.068 0.000 1.363 274 I CB -0.289 37.681 38.000 -0.050 0.000 1.051 274 I HN -0.115 nan 8.210 nan 0.000 0.413 275 V N 0.552 120.351 119.914 -0.191 0.000 2.295 275 V HA -0.256 3.864 4.120 0.000 0.000 0.246 275 V C 2.533 178.484 176.094 -0.237 0.000 1.049 275 V CA 2.229 64.332 62.300 -0.329 0.000 1.024 275 V CB -0.807 30.670 31.823 -0.576 0.000 0.648 275 V HN 0.430 nan 8.190 nan 0.000 0.447 276 S N 0.303 115.907 115.700 -0.160 0.000 2.351 276 S HA -0.328 4.143 4.470 0.000 0.000 0.220 276 S C 1.989 176.550 174.600 -0.066 0.000 1.035 276 S CA 2.049 60.193 58.200 -0.094 0.000 1.031 276 S CB -0.479 62.685 63.200 -0.061 0.000 0.928 276 S HN 0.626 nan 8.310 nan 0.000 0.433 277 K N 1.299 121.664 120.400 -0.058 0.000 2.152 277 K HA -0.072 4.248 4.320 0.000 0.000 0.206 277 K C 1.276 177.855 176.600 -0.036 0.000 1.048 277 K CA 1.309 57.575 56.287 -0.036 0.000 0.933 277 K CB -0.106 32.376 32.500 -0.031 0.000 0.721 277 K HN 0.262 nan 8.250 nan 0.000 0.447 278 N N 0.246 118.908 118.700 -0.063 0.000 2.254 278 N HA -0.026 4.714 4.740 0.000 0.000 0.190 278 N C 1.416 176.886 175.510 -0.068 0.000 1.107 278 N CA 0.159 53.176 53.050 -0.055 0.000 0.869 278 N CB 0.294 38.746 38.487 -0.058 0.000 0.983 278 N HN 0.132 nan 8.380 nan 0.000 0.487 279 I N 1.627 122.136 120.570 -0.103 0.000 2.252 279 I HA -0.193 3.977 4.170 0.000 0.000 0.245 279 I C 1.932 178.019 176.117 -0.050 0.000 1.102 279 I CA 1.480 62.697 61.300 -0.139 0.000 1.385 279 I CB -0.426 37.486 38.000 -0.145 0.000 1.064 279 I HN -0.013 nan 8.210 nan 0.000 0.414 280 T N 0.402 114.953 114.554 -0.005 0.000 2.665 280 T HA -0.275 4.075 4.350 0.000 0.000 0.268 280 T C 1.921 176.647 174.700 0.044 0.000 1.035 280 T CA 1.938 64.057 62.100 0.030 0.000 1.151 280 T CB -0.317 68.599 68.868 0.080 0.000 0.862 280 T HN 0.188 nan 8.240 nan 0.000 0.438 281 K N 1.937 122.360 120.400 0.038 0.000 2.063 281 K HA 0.049 4.369 4.320 0.000 0.000 0.208 281 K C 2.259 178.895 176.600 0.061 0.000 1.048 281 K CA 1.556 57.870 56.287 0.047 0.000 0.928 281 K CB -0.873 31.647 32.500 0.033 0.000 0.713 281 K HN 0.258 nan 8.250 nan 0.000 0.442 282 A N 0.838 123.698 122.820 0.068 0.000 1.865 282 A HA -0.141 4.179 4.320 0.000 0.000 0.217 282 A C 2.282 179.960 177.584 0.156 0.000 1.191 282 A CA 1.902 54.028 52.037 0.148 0.000 0.623 282 A CB -0.848 18.262 19.000 0.184 0.000 0.826 282 A HN 0.333 nan 8.150 nan 0.000 0.444 283 L N -0.639 120.662 121.223 0.129 0.000 1.994 283 L HA -0.186 4.154 4.340 0.000 0.000 0.208 283 L C 2.553 179.489 176.870 0.110 0.000 1.071 283 L CA 1.361 56.258 54.840 0.096 0.000 0.745 283 L CB -0.755 41.140 42.059 -0.273 0.000 0.892 283 L HN 0.246 nan 8.230 nan 0.000 0.431 284 V N -0.224 119.759 119.914 0.114 0.000 2.317 284 V HA -0.313 3.807 4.120 0.000 0.000 0.251 284 V C 2.593 178.676 176.094 -0.019 0.000 1.065 284 V CA 1.844 64.213 62.300 0.116 0.000 1.049 284 V CB -0.559 31.325 31.823 0.102 0.000 0.651 284 V HN 0.468 nan 8.190 nan 0.000 0.450 285 E N 0.009 120.178 120.200 -0.052 0.000 2.077 285 E HA -0.202 4.149 4.350 0.000 0.000 0.193 285 E C 2.315 178.585 176.600 -0.549 0.000 0.989 285 E CA 1.637 57.950 56.400 -0.145 0.000 0.800 285 E CB -0.296 29.430 29.700 0.045 0.000 0.746 285 E HN 0.625 nan 8.360 nan 0.000 0.452 286 A N -0.023 122.374 122.820 -0.705 0.000 1.903 286 A HA -0.021 4.299 4.320 0.000 0.000 0.213 286 A C 1.767 178.654 177.584 -1.161 0.000 1.185 286 A CA 0.742 51.942 52.037 -1.394 0.000 0.628 286 A CB -0.326 18.018 19.000 -1.092 0.000 0.830 286 A HN 0.119 nan 8.150 nan 0.000 0.446 287 F N -0.583 119.138 119.950 -0.381 0.000 2.582 287 F HA 0.169 4.696 4.527 0.000 0.000 0.290 287 F C 2.034 177.681 175.800 -0.255 0.000 1.115 287 F CA 0.581 58.401 58.000 -0.301 0.000 1.445 287 F CB -0.296 38.636 39.000 -0.112 0.000 1.126 287 F HN 0.291 nan 8.300 nan 0.000 0.574 288 E N 1.076 121.253 120.200 -0.038 0.000 2.114 288 E HA -0.237 4.114 4.350 0.000 0.000 0.199 288 E C -0.731 175.788 176.600 -0.136 0.000 1.008 288 E CA 1.706 58.071 56.400 -0.058 0.000 0.810 288 E CB -0.893 28.773 29.700 -0.056 0.000 0.739 288 E HN 0.198 nan 8.360 nan 0.000 0.456 289 P HA -0.126 nan 4.420 nan 0.000 0.220 289 P C 0.662 177.821 177.300 -0.235 0.000 1.148 289 P CA 1.073 64.024 63.100 -0.247 0.000 0.803 289 P CB 0.061 31.541 31.700 -0.367 0.000 0.782 290 L N -2.392 118.669 121.223 -0.269 0.000 2.653 290 L HA 0.296 4.636 4.340 0.000 0.000 0.231 290 L C 1.491 178.253 176.870 -0.179 0.000 1.153 290 L CA 0.366 55.027 54.840 -0.299 0.000 0.933 290 L CB -0.917 40.841 42.059 -0.503 0.000 1.175 290 L HN 0.101 nan 8.230 nan 0.000 0.473 291 G N 0.987 109.717 108.800 -0.116 0.000 2.196 291 G HA2 -0.320 3.640 3.960 0.000 0.000 0.268 291 G HA3 -0.320 3.640 3.960 0.000 0.000 0.268 291 G C 0.390 175.253 174.900 -0.061 0.000 0.975 291 G CA 0.191 45.248 45.100 -0.072 0.000 0.648 291 G HN 0.366 nan 8.290 nan 0.000 0.538 292 I N 0.752 121.287 120.570 -0.059 0.000 2.441 292 I HA 0.424 4.594 4.170 0.000 0.000 0.287 292 I C 1.286 177.365 176.117 -0.063 0.000 1.049 292 I CA 0.667 61.926 61.300 -0.068 0.000 1.381 292 I CB 1.629 39.565 38.000 -0.107 0.000 1.409 292 I HN 0.119 nan 8.210 nan 0.000 0.523 293 S N 2.882 118.467 115.700 -0.190 0.000 2.651 293 S HA 0.033 4.504 4.470 0.000 0.000 0.259 293 S C 0.046 174.208 174.600 -0.730 0.000 1.073 293 S CA -0.286 57.705 58.200 -0.348 0.000 1.090 293 S CB 0.156 63.240 63.200 -0.192 0.000 1.042 293 S HN 0.745 nan 8.310 nan 0.000 0.581 294 D N 0.868 120.981 120.400 -0.478 0.000 2.313 294 D HA 0.260 4.901 4.640 0.000 0.000 0.239 294 D C -0.193 175.908 176.300 -0.333 0.000 1.142 294 D CA -0.336 53.423 54.000 -0.402 0.000 0.847 294 D CB 0.504 41.205 40.800 -0.165 0.000 1.082 294 D HN 0.247 nan 8.370 nan 0.000 0.480 295 Y N 2.369 122.708 120.300 0.065 0.000 2.470 295 Y HA 0.244 4.794 4.550 0.000 0.000 0.284 295 Y C 1.386 177.434 175.900 0.247 0.000 1.188 295 Y CA -0.367 57.839 58.100 0.175 0.000 1.269 295 Y CB -0.215 38.454 38.460 0.348 0.000 1.094 295 Y HN 0.446 nan 8.280 nan 0.000 0.518 296 N N -0.716 118.098 118.700 0.190 0.000 2.299 296 N HA -0.034 4.706 4.740 0.000 0.000 0.187 296 N C 1.380 176.977 175.510 0.145 0.000 1.099 296 N CA 0.755 53.888 53.050 0.137 0.000 0.867 296 N CB 0.282 38.802 38.487 0.056 0.000 0.974 296 N HN 0.315 nan 8.380 nan 0.000 0.477 297 S N -0.023 115.752 115.700 0.125 0.000 2.556 297 S HA 0.184 4.654 4.470 0.000 0.000 0.216 297 S C 0.817 175.503 174.600 0.143 0.000 0.970 297 S CA -0.520 57.745 58.200 0.108 0.000 0.912 297 S CB -0.336 62.894 63.200 0.050 0.000 0.790 297 S HN 0.261 nan 8.310 nan 0.000 0.504 298 I N -1.199 119.468 120.570 0.162 0.000 2.693 298 I HA 0.771 4.942 4.170 0.000 0.000 0.303 298 I C -0.420 175.872 176.117 0.291 0.000 1.025 298 I CA -1.819 59.536 61.300 0.091 0.000 1.086 298 I CB 1.336 39.160 38.000 -0.293 0.000 1.268 298 I HN 0.051 nan 8.210 nan 0.000 0.440 299 F N 0.935 121.006 119.950 0.203 0.000 2.389 299 F HA 0.648 5.175 4.527 0.001 0.000 0.337 299 F C -1.057 174.889 175.800 0.245 0.000 1.112 299 F CA -0.765 57.391 58.000 0.260 0.000 1.192 299 F CB 0.227 39.350 39.000 0.205 0.000 1.185 299 F HN 0.419 nan 8.300 nan 0.000 0.552 300 W N 3.383 124.846 121.300 0.271 0.000 2.573 300 W HA 0.707 5.367 4.660 0.000 0.000 0.326 300 W C -1.394 175.230 176.519 0.175 0.000 1.049 300 W CA -0.768 56.679 57.345 0.169 0.000 1.220 300 W CB 1.888 31.448 29.460 0.167 0.000 1.373 300 W HN 0.303 nan 8.180 nan 0.000 0.507 301 I N 3.375 124.104 120.570 0.264 0.000 2.500 301 I HA 0.577 4.747 4.170 0.000 0.000 0.286 301 I C -0.363 175.876 176.117 0.203 0.000 1.063 301 I CA -0.583 60.837 61.300 0.199 0.000 1.062 301 I CB 1.493 39.531 38.000 0.062 0.000 1.223 301 I HN 0.420 nan 8.210 nan 0.000 0.435 302 A N 3.803 126.799 122.820 0.293 0.000 2.371 302 A HA 0.616 4.936 4.320 0.000 0.000 0.311 302 A C -0.934 176.763 177.584 0.189 0.000 1.068 302 A CA -0.686 51.531 52.037 0.301 0.000 0.744 302 A CB 0.587 19.932 19.000 0.574 0.000 1.239 302 A HN 0.766 nan 8.150 nan 0.000 0.435 303 H N 4.160 123.198 119.070 -0.053 0.000 3.145 303 H HA 0.229 4.786 4.556 0.000 0.000 0.288 303 H C -1.888 173.569 175.328 0.215 0.000 0.969 303 H CA -0.963 55.105 56.048 0.032 0.000 1.444 303 H CB 0.664 30.391 29.762 -0.057 0.000 1.500 303 H HN 0.327 nan 8.280 nan 0.000 0.552 304 P HA 0.043 nan 4.420 nan 0.000 0.232 304 P C 1.055 178.196 177.300 -0.265 0.000 1.738 304 P CA 0.331 63.329 63.100 -0.170 0.000 0.948 304 P CB -0.142 31.506 31.700 -0.087 0.000 1.943 305 G N 1.008 109.721 108.800 -0.145 0.000 2.503 305 G HA2 -0.043 3.917 3.960 0.000 0.000 0.221 305 G HA3 -0.043 3.917 3.960 0.000 0.000 0.221 305 G C 0.732 175.694 174.900 0.104 0.000 1.131 305 G CA 0.741 45.910 45.100 0.115 0.000 0.756 305 G HN 0.642 nan 8.290 nan 0.000 0.572 306 G N -2.032 106.810 108.800 0.070 0.000 2.576 306 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 306 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 306 G C -2.237 172.683 174.900 0.033 0.000 1.442 306 G CA 0.067 45.195 45.100 0.046 0.000 0.792 306 G HN -0.122 nan 8.290 nan 0.000 0.491 307 P HA 0.003 nan 4.420 nan 0.000 0.220 307 P C 1.885 179.193 177.300 0.014 0.000 1.152 307 P CA 1.510 64.618 63.100 0.014 0.000 0.812 307 P CB 0.261 31.961 31.700 -0.000 0.000 0.792 308 A N 0.508 123.334 122.820 0.010 0.000 1.908 308 A HA -0.161 4.159 4.320 0.000 0.000 0.218 308 A C 2.369 179.951 177.584 -0.003 0.000 1.181 308 A CA 1.381 53.419 52.037 0.002 0.000 0.627 308 A CB -1.558 17.442 19.000 0.001 0.000 0.818 308 A HN 0.110 nan 8.150 nan 0.000 0.445 309 I N -0.182 120.390 120.570 0.003 0.000 2.127 309 I HA -0.313 3.858 4.170 0.000 0.000 0.241 309 I C 2.440 178.565 176.117 0.012 0.000 1.075 309 I CA 1.462 62.750 61.300 -0.020 0.000 1.334 309 I CB -0.503 37.495 38.000 -0.003 0.000 1.040 309 I HN 0.327 nan 8.210 nan 0.000 0.405 310 L N 0.220 121.476 121.223 0.055 0.000 1.989 310 L HA -0.264 4.076 4.340 0.000 0.000 0.211 310 L C 2.332 179.206 176.870 0.007 0.000 1.071 310 L CA 1.461 56.338 54.840 0.062 0.000 0.749 310 L CB -1.004 41.094 42.059 0.065 0.000 0.890 310 L HN 0.289 nan 8.230 nan 0.000 0.431 311 D N 0.007 120.405 120.400 -0.003 0.000 2.092 311 D HA -0.221 4.420 4.640 0.000 0.000 0.193 311 D C 2.304 178.588 176.300 -0.026 0.000 0.994 311 D CA 1.366 55.355 54.000 -0.018 0.000 0.828 311 D CB -0.332 40.461 40.800 -0.013 0.000 0.963 311 D HN 0.424 nan 8.370 nan 0.000 0.450 312 Q N 0.139 119.925 119.800 -0.024 0.000 2.170 312 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 312 Q C 2.396 178.377 176.000 -0.032 0.000 0.976 312 Q CA 0.611 56.398 55.803 -0.028 0.000 0.858 312 Q CB 0.120 28.838 28.738 -0.033 0.000 0.907 312 Q HN 0.150 nan 8.270 nan 0.000 0.433 313 V N 0.916 120.811 119.914 -0.032 0.000 2.358 313 V HA -0.249 3.872 4.120 0.000 0.000 0.246 313 V C 2.135 178.194 176.094 -0.058 0.000 1.047 313 V CA 1.940 64.227 62.300 -0.021 0.000 1.035 313 V CB -0.443 31.400 31.823 0.033 0.000 0.658 313 V HN 0.393 nan 8.190 nan 0.000 0.452 314 E N -0.304 119.842 120.200 -0.090 0.000 2.031 314 E HA -0.273 4.077 4.350 0.000 0.000 0.193 314 E C 2.365 178.921 176.600 -0.073 0.000 0.994 314 E CA 1.318 57.639 56.400 -0.131 0.000 0.800 314 E CB -0.170 29.463 29.700 -0.113 0.000 0.752 314 E HN 0.510 nan 8.360 nan 0.000 0.447 315 Q N 0.789 120.563 119.800 -0.045 0.000 2.084 315 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 315 Q C 2.109 178.103 176.000 -0.011 0.000 0.978 315 Q CA 1.316 57.104 55.803 -0.025 0.000 0.844 315 Q CB -0.061 28.665 28.738 -0.020 0.000 0.898 315 Q HN 0.087 nan 8.270 nan 0.000 0.426 316 K N 0.117 120.513 120.400 -0.007 0.000 2.097 316 K HA -0.060 4.261 4.320 0.000 0.000 0.206 316 K C 1.867 178.492 176.600 0.041 0.000 1.049 316 K CA 0.735 57.029 56.287 0.013 0.000 0.933 316 K CB 0.040 32.545 32.500 0.009 0.000 0.717 316 K HN 0.267 nan 8.250 nan 0.000 0.442 317 L N 0.002 121.252 121.223 0.045 0.000 2.640 317 L HA 0.168 4.508 4.340 0.000 0.000 0.230 317 L C 0.352 177.263 176.870 0.068 0.000 1.123 317 L CA 0.411 55.315 54.840 0.106 0.000 0.900 317 L CB -0.452 41.709 42.059 0.169 0.000 1.146 317 L HN 0.110 nan 8.230 nan 0.000 0.484 318 A N 1.200 124.028 122.820 0.014 0.000 2.519 318 A HA -0.213 4.107 4.320 0.000 0.000 0.297 318 A C 0.182 177.754 177.584 -0.019 0.000 1.472 318 A CA 0.479 52.514 52.037 -0.004 0.000 0.739 318 A CB -2.251 16.756 19.000 0.010 0.000 1.096 318 A HN 0.342 nan 8.150 nan 0.000 0.414 319 L N 0.978 122.158 121.223 -0.071 0.000 2.379 319 L HA 0.402 4.743 4.340 0.000 0.000 0.269 319 L C 0.870 177.686 176.870 -0.091 0.000 1.084 319 L CA -1.168 53.605 54.840 -0.112 0.000 0.802 319 L CB 0.561 42.443 42.059 -0.295 0.000 1.175 319 L HN 0.273 nan 8.230 nan 0.000 0.448 320 K N 2.150 122.510 120.400 -0.067 0.000 2.436 320 K HA 0.059 4.380 4.320 0.000 0.000 0.275 320 K C -1.645 174.920 176.600 -0.058 0.000 0.999 320 K CA -1.777 54.485 56.287 -0.042 0.000 0.980 320 K CB 0.211 32.701 32.500 -0.016 0.000 0.919 320 K HN 0.232 nan 8.250 nan 0.000 0.484 321 P HA -0.212 nan 4.420 nan 0.000 0.218 321 P C 0.913 178.198 177.300 -0.025 0.000 1.146 321 P CA 1.285 64.364 63.100 -0.035 0.000 0.813 321 P CB 0.208 31.897 31.700 -0.019 0.000 0.778 322 E N -0.274 119.918 120.200 -0.012 0.000 2.347 322 E HA -0.136 4.215 4.350 0.000 0.000 0.196 322 E C 1.271 177.883 176.600 0.021 0.000 1.008 322 E CA 0.735 57.142 56.400 0.012 0.000 0.852 322 E CB -0.484 29.230 29.700 0.024 0.000 0.783 322 E HN 0.158 nan 8.360 nan 0.000 0.505 323 K N 0.701 121.088 120.400 -0.022 0.000 2.097 323 K HA -0.023 4.297 4.320 0.000 0.000 0.206 323 K C 1.800 178.415 176.600 0.024 0.000 1.049 323 K CA 0.978 57.248 56.287 -0.028 0.000 0.933 323 K CB -0.177 32.168 32.500 -0.258 0.000 0.717 323 K HN 0.289 nan 8.250 nan 0.000 0.442 324 M N 0.816 120.406 119.600 -0.017 0.000 2.563 324 M HA 0.042 4.522 4.480 0.000 0.000 0.231 324 M C 1.045 177.392 176.300 0.078 0.000 1.136 324 M CA 0.251 55.580 55.300 0.048 0.000 1.026 324 M CB -0.964 31.639 32.600 0.004 0.000 1.597 324 M HN 0.192 nan 8.290 nan 0.000 0.495 325 N N 1.120 119.864 118.700 0.073 0.000 2.018 325 N HA -0.171 4.569 4.740 0.000 0.000 0.196 325 N C 1.823 177.391 175.510 0.097 0.000 1.043 325 N CA 1.600 54.694 53.050 0.073 0.000 0.856 325 N CB 0.019 38.545 38.487 0.065 0.000 1.042 325 N HN 0.374 nan 8.380 nan 0.000 0.423 326 A N 0.598 123.493 122.820 0.125 0.000 1.908 326 A HA -0.160 4.160 4.320 0.000 0.000 0.218 326 A C 2.338 180.011 177.584 0.149 0.000 1.181 326 A CA 1.915 54.036 52.037 0.141 0.000 0.627 326 A CB -1.060 18.038 19.000 0.162 0.000 0.818 326 A HN 0.264 nan 8.150 nan 0.000 0.445 327 T N -0.314 114.335 114.554 0.158 0.000 2.746 327 T HA -0.136 4.214 4.350 0.000 0.000 0.267 327 T C 2.024 176.794 174.700 0.115 0.000 1.039 327 T CA 1.574 63.765 62.100 0.151 0.000 1.142 327 T CB -0.246 68.729 68.868 0.179 0.000 0.866 327 T HN 0.525 nan 8.240 nan 0.000 0.444 328 R N 0.650 121.207 120.500 0.095 0.000 2.148 328 R HA -0.054 4.287 4.340 0.000 0.000 0.227 328 R C 2.500 178.838 176.300 0.064 0.000 1.103 328 R CA 1.155 57.295 56.100 0.066 0.000 0.983 328 R CB -0.167 30.161 30.300 0.047 0.000 0.874 328 R HN 0.365 nan 8.270 nan 0.000 0.451 329 E N 0.959 121.209 120.200 0.083 0.000 2.051 329 E HA -0.131 4.220 4.350 0.000 0.000 0.192 329 E C 1.817 178.481 176.600 0.107 0.000 0.991 329 E CA 1.313 57.762 56.400 0.081 0.000 0.799 329 E CB -0.105 29.654 29.700 0.099 0.000 0.748 329 E HN 0.024 nan 8.360 nan 0.000 0.449 330 V N 0.850 120.868 119.914 0.173 0.000 2.295 330 V HA -0.214 3.906 4.120 0.000 0.000 0.246 330 V C 2.477 178.677 176.094 0.176 0.000 1.049 330 V CA 1.653 64.120 62.300 0.277 0.000 1.024 330 V CB -0.718 31.260 31.823 0.259 0.000 0.648 330 V HN 0.358 nan 8.190 nan 0.000 0.447 331 L N 0.381 121.661 121.223 0.094 0.000 2.013 331 L HA -0.182 4.158 4.340 0.000 0.000 0.212 331 L C 2.624 179.504 176.870 0.017 0.000 1.073 331 L CA 2.583 57.449 54.840 0.044 0.000 0.753 331 L CB -0.918 41.155 42.059 0.024 0.000 0.890 331 L HN 0.345 nan 8.230 nan 0.000 0.432 332 S N -1.122 114.581 115.700 0.005 0.000 2.356 332 S HA -0.171 4.299 4.470 0.000 0.000 0.223 332 S C 1.903 176.449 174.600 -0.090 0.000 1.032 332 S CA 1.446 59.625 58.200 -0.035 0.000 1.005 332 S CB -0.337 62.849 63.200 -0.024 0.000 0.867 332 S HN 0.604 nan 8.310 nan 0.000 0.449 333 E N -0.650 119.465 120.200 -0.142 0.000 2.230 333 E HA 0.058 4.408 4.350 0.000 0.000 0.192 333 E C 0.996 177.292 176.600 -0.506 0.000 0.987 333 E CA 0.814 56.992 56.400 -0.370 0.000 0.841 333 E CB -0.047 29.319 29.700 -0.557 0.000 0.783 333 E HN 0.751 nan 8.360 nan 0.000 0.481 334 Y N -0.899 119.418 120.300 0.028 0.000 2.423 334 Y HA 0.357 4.907 4.550 0.000 0.000 0.257 334 Y C 1.285 177.156 175.900 -0.049 0.000 1.087 334 Y CA 0.292 58.395 58.100 0.004 0.000 1.258 334 Y CB 0.796 39.157 38.460 -0.166 0.000 1.237 334 Y HN 0.035 nan 8.280 nan 0.000 0.517 335 G N 1.411 110.252 108.800 0.068 0.000 2.681 335 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 335 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 335 G C -0.696 174.229 174.900 0.041 0.000 1.353 335 G CA -0.420 44.698 45.100 0.030 0.000 0.872 335 G HN 0.262 nan 8.290 nan 0.000 0.557 336 N N 0.583 119.330 118.700 0.078 0.000 2.439 336 N HA 0.418 5.159 4.740 0.000 0.000 0.243 336 N C 0.979 176.541 175.510 0.086 0.000 1.088 336 N CA -0.228 52.879 53.050 0.095 0.000 0.940 336 N CB 0.105 38.732 38.487 0.232 0.000 1.180 336 N HN 0.478 nan 8.380 nan 0.000 0.505 337 M N 2.199 121.804 119.600 0.009 0.000 2.723 337 M HA 0.078 4.558 4.480 0.000 0.000 0.270 337 M C 0.948 177.236 176.300 -0.019 0.000 1.282 337 M CA -0.235 55.041 55.300 -0.040 0.000 0.995 337 M CB -0.397 32.105 32.600 -0.163 0.000 1.430 337 M HN 0.647 nan 8.290 nan 0.000 0.477 338 S N 0.856 116.581 115.700 0.042 0.000 3.736 338 S HA -0.311 4.160 4.470 0.000 0.000 0.627 338 S C 1.506 176.106 174.600 -0.000 0.000 2.426 338 S CA 1.893 60.088 58.200 -0.008 0.000 4.022 338 S CB -1.273 61.816 63.200 -0.185 0.000 0.237 338 S HN 0.753 nan 8.310 nan 0.000 0.967 339 S N 1.697 117.325 115.700 -0.120 0.000 2.392 339 S HA -0.109 4.361 4.470 0.000 0.000 0.232 339 S C 2.096 176.691 174.600 -0.008 0.000 1.041 339 S CA 2.468 60.602 58.200 -0.111 0.000 1.026 339 S CB -1.340 61.773 63.200 -0.144 0.000 0.845 339 S HN 1.769 nan 8.310 nan 0.000 0.465 340 A N 0.622 123.460 122.820 0.030 0.000 2.019 340 A HA -0.008 4.312 4.320 0.000 0.000 0.219 340 A C 2.469 180.169 177.584 0.194 0.000 1.164 340 A CA 1.213 53.324 52.037 0.124 0.000 0.644 340 A CB -1.591 17.511 19.000 0.169 0.000 0.805 340 A HN 0.713 nan 8.150 nan 0.000 0.449 341 C N -0.769 118.603 119.300 0.120 0.000 2.367 341 C HA -0.205 4.255 4.460 0.000 0.000 0.276 341 C C 2.848 177.941 174.990 0.171 0.000 1.195 341 C CA 1.735 60.821 59.018 0.115 0.000 1.756 341 C CB -1.465 26.361 27.740 0.142 0.000 2.046 341 C HN 0.717 nan 8.230 nan 0.000 0.453 342 V N -0.338 119.673 119.914 0.161 0.000 2.594 342 V HA -0.145 3.975 4.120 0.000 0.000 0.253 342 V C 1.972 178.114 176.094 0.081 0.000 1.069 342 V CA 1.930 64.293 62.300 0.106 0.000 1.082 342 V CB -0.980 30.874 31.823 0.052 0.000 0.680 342 V HN 0.629 nan 8.190 nan 0.000 0.469 343 L N -1.748 119.532 121.223 0.096 0.000 2.109 343 L HA 0.024 4.364 4.340 0.000 0.000 0.207 343 L C 2.582 179.486 176.870 0.056 0.000 1.086 343 L CA 1.505 56.370 54.840 0.041 0.000 0.760 343 L CB -0.654 41.409 42.059 0.006 0.000 0.910 343 L HN 0.254 nan 8.230 nan 0.000 0.437 344 F N 0.489 120.408 119.950 -0.051 0.000 2.171 344 F HA -0.181 4.346 4.527 0.000 0.000 0.300 344 F C 2.381 178.188 175.800 0.011 0.000 1.090 344 F CA 1.362 59.322 58.000 -0.068 0.000 1.293 344 F CB -0.368 38.538 39.000 -0.158 0.000 1.013 344 F HN -0.067 nan 8.300 nan 0.000 0.486 345 I N -0.629 120.075 120.570 0.223 0.000 2.315 345 I HA -0.297 3.873 4.170 0.000 0.000 0.248 345 I C 2.226 178.420 176.117 0.129 0.000 1.117 345 I CA 1.095 62.499 61.300 0.172 0.000 1.404 345 I CB -0.531 37.560 38.000 0.152 0.000 1.071 345 I HN 0.117 nan 8.210 nan 0.000 0.419 346 L N 0.308 121.575 121.223 0.073 0.000 2.046 346 L HA -0.249 4.092 4.340 0.000 0.000 0.208 346 L C 2.248 179.224 176.870 0.176 0.000 1.077 346 L CA 1.407 56.278 54.840 0.051 0.000 0.747 346 L CB -0.567 41.457 42.059 -0.059 0.000 0.896 346 L HN 0.247 nan 8.230 nan 0.000 0.432 347 D N -0.097 120.359 120.400 0.094 0.000 2.097 347 D HA -0.240 4.400 4.640 0.000 0.000 0.195 347 D C 2.052 178.404 176.300 0.087 0.000 0.989 347 D CA 1.153 55.188 54.000 0.057 0.000 0.827 347 D CB 0.164 40.924 40.800 -0.066 0.000 0.966 347 D HN 0.215 nan 8.370 nan 0.000 0.456 348 E N -0.167 120.105 120.200 0.119 0.000 2.110 348 E HA -0.170 4.180 4.350 0.000 0.000 0.193 348 E C 2.147 178.819 176.600 0.121 0.000 0.988 348 E CA 1.039 57.520 56.400 0.135 0.000 0.804 348 E CB -0.416 29.392 29.700 0.180 0.000 0.745 348 E HN 0.381 nan 8.360 nan 0.000 0.458 349 M N 0.166 119.854 119.600 0.146 0.000 2.099 349 M HA -0.146 4.334 4.480 0.000 0.000 0.262 349 M C 2.221 178.581 176.300 0.100 0.000 1.067 349 M CA 2.091 57.476 55.300 0.142 0.000 1.124 349 M CB -0.122 32.595 32.600 0.195 0.000 1.353 349 M HN 0.137 nan 8.290 nan 0.000 0.410 350 R N 0.052 120.628 120.500 0.127 0.000 2.092 350 R HA -0.077 4.263 4.340 0.000 0.000 0.231 350 R C 1.801 178.086 176.300 -0.025 0.000 1.119 350 R CA 1.630 57.722 56.100 -0.013 0.000 0.970 350 R CB -0.730 29.538 30.300 -0.054 0.000 0.864 350 R HN 0.284 nan 8.270 nan 0.000 0.440 351 K N 0.269 120.678 120.400 0.015 0.000 2.097 351 K HA -0.011 4.309 4.320 0.000 0.000 0.205 351 K C 1.874 178.479 176.600 0.010 0.000 1.050 351 K CA 1.161 57.453 56.287 0.008 0.000 0.938 351 K CB 0.084 32.600 32.500 0.027 0.000 0.718 351 K HN 0.046 nan 8.250 nan 0.000 0.442 352 K N 0.414 120.828 120.400 0.024 0.000 2.062 352 K HA 0.020 4.340 4.320 0.000 0.000 0.205 352 K C 2.228 178.829 176.600 0.001 0.000 1.051 352 K CA 1.050 57.350 56.287 0.022 0.000 0.941 352 K CB -0.336 32.188 32.500 0.040 0.000 0.719 352 K HN -0.040 nan 8.250 nan 0.000 0.440 353 S N 0.808 116.499 115.700 -0.015 0.000 2.359 353 S HA -0.122 4.348 4.470 0.000 0.000 0.224 353 S C 2.030 176.601 174.600 -0.048 0.000 1.035 353 S CA 1.923 60.098 58.200 -0.041 0.000 1.018 353 S CB -0.378 62.771 63.200 -0.084 0.000 0.876 353 S HN 0.385 nan 8.310 nan 0.000 0.448 354 T N 1.862 116.384 114.554 -0.054 0.000 2.737 354 T HA -0.144 4.206 4.350 0.000 0.000 0.265 354 T C 1.953 176.634 174.700 -0.031 0.000 1.038 354 T CA 1.403 63.472 62.100 -0.052 0.000 1.144 354 T CB -0.353 68.481 68.868 -0.057 0.000 0.866 354 T HN 0.491 nan 8.240 nan 0.000 0.434 355 Q N 1.093 120.882 119.800 -0.019 0.000 2.135 355 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 355 Q C 0.646 176.641 176.000 -0.008 0.000 0.981 355 Q CA 1.161 56.959 55.803 -0.008 0.000 0.856 355 Q CB -0.003 28.736 28.738 0.002 0.000 0.902 355 Q HN 0.347 nan 8.270 nan 0.000 0.425 356 N N -0.109 118.586 118.700 -0.008 0.000 2.453 356 N HA 0.137 4.877 4.740 0.000 0.000 0.270 356 N C -0.263 175.240 175.510 -0.013 0.000 1.195 356 N CA 0.689 53.735 53.050 -0.006 0.000 0.902 356 N CB 0.775 39.263 38.487 0.001 0.000 1.186 356 N HN 0.375 nan 8.380 nan 0.000 0.510 357 G N 0.955 109.744 108.800 -0.019 0.000 2.467 357 G HA2 -0.287 3.673 3.960 0.000 0.000 0.302 357 G HA3 -0.287 3.673 3.960 0.000 0.000 0.302 357 G C 0.213 175.096 174.900 -0.027 0.000 0.930 357 G CA 0.316 45.401 45.100 -0.024 0.000 1.008 357 G HN 0.205 nan 8.290 nan 0.000 0.512 358 L N -0.785 120.418 121.223 -0.033 0.000 2.476 358 L HA 0.339 4.679 4.340 0.000 0.000 0.255 358 L C 1.919 178.759 176.870 -0.049 0.000 1.218 358 L CA -0.280 54.539 54.840 -0.036 0.000 0.819 358 L CB 0.425 42.461 42.059 -0.037 0.000 1.119 358 L HN -0.006 nan 8.230 nan 0.000 0.485 359 K N -0.106 120.267 120.400 -0.045 0.000 2.097 359 K HA -0.042 4.278 4.320 0.000 0.000 0.206 359 K C 0.582 177.134 176.600 -0.080 0.000 1.049 359 K CA 1.162 57.417 56.287 -0.052 0.000 0.933 359 K CB -0.220 32.257 32.500 -0.038 0.000 0.717 359 K HN 0.910 nan 8.250 nan 0.000 0.442 360 T N -4.032 110.460 114.554 -0.103 0.000 2.838 360 T HA 0.208 4.558 4.350 0.000 0.000 0.292 360 T C 1.028 175.596 174.700 -0.219 0.000 1.113 360 T CA -0.311 61.693 62.100 -0.159 0.000 1.008 360 T CB 1.625 70.399 68.868 -0.157 0.000 1.259 360 T HN 0.069 nan 8.240 nan 0.000 0.520 361 T N -2.136 112.217 114.554 -0.334 0.000 3.035 361 T HA 0.188 4.538 4.350 0.000 0.000 0.268 361 T C 1.438 175.882 174.700 -0.427 0.000 1.109 361 T CA 0.675 62.509 62.100 -0.443 0.000 1.119 361 T CB -0.620 67.763 68.868 -0.809 0.000 0.900 361 T HN 1.026 nan 8.240 nan 0.000 0.503 362 G N 1.523 110.010 108.800 -0.523 0.000 4.198 362 G HA2 0.416 4.376 3.960 0.000 0.000 0.282 362 G HA3 0.416 4.376 3.960 0.000 0.000 0.282 362 G C -0.153 174.529 174.900 -0.364 0.000 1.262 362 G CA -0.791 43.770 45.100 -0.899 0.000 1.473 362 G HN 0.541 nan 8.290 nan 0.000 0.624 363 E N -0.776 119.325 120.200 -0.165 0.000 2.440 363 E HA -0.305 4.045 4.350 0.000 0.000 0.246 363 E C 1.578 178.170 176.600 -0.014 0.000 1.165 363 E CA 0.440 56.820 56.400 -0.034 0.000 0.726 363 E CB -1.590 28.141 29.700 0.053 0.000 1.271 363 E HN 1.268 nan 8.360 nan 0.000 0.397 364 G N -0.720 108.046 108.800 -0.057 0.000 2.284 364 G HA2 -0.371 3.589 3.960 0.000 0.000 0.261 364 G HA3 -0.371 3.589 3.960 0.000 0.000 0.261 364 G C 0.469 175.374 174.900 0.010 0.000 0.997 364 G CA 0.665 45.748 45.100 -0.028 0.000 0.621 364 G HN 0.302 nan 8.290 nan 0.000 0.534 365 L N 0.143 121.406 121.223 0.066 0.000 2.475 365 L HA 0.442 4.782 4.340 0.000 0.000 0.253 365 L C 1.651 178.622 176.870 0.169 0.000 1.198 365 L CA 0.271 55.211 54.840 0.167 0.000 0.814 365 L CB 0.734 42.985 42.059 0.321 0.000 1.134 365 L HN 0.353 nan 8.230 nan 0.000 0.478 366 E N 0.377 120.666 120.200 0.149 0.000 2.079 366 E HA -0.016 4.334 4.350 0.000 0.000 0.191 366 E C -0.354 176.223 176.600 -0.040 0.000 0.961 366 E CA 0.272 56.636 56.400 -0.060 0.000 0.823 366 E CB 0.185 29.724 29.700 -0.268 0.000 0.789 366 E HN 0.482 nan 8.360 nan 0.000 0.459 367 W N -0.253 121.192 121.300 0.242 0.000 2.516 367 W HA 0.635 5.296 4.660 0.001 0.000 0.343 367 W C 0.230 176.465 176.519 -0.473 0.000 1.094 367 W CA -0.443 56.938 57.345 0.060 0.000 1.250 367 W CB 1.698 31.196 29.460 0.064 0.000 1.308 367 W HN 0.105 nan 8.180 nan 0.000 0.588 368 G N -0.085 108.298 108.800 -0.695 0.000 2.684 368 G HA2 0.577 4.538 3.960 0.000 0.000 0.290 368 G HA3 0.577 4.538 3.960 0.000 0.000 0.290 368 G C -2.281 172.257 174.900 -0.604 0.000 1.425 368 G CA -0.784 43.359 45.100 -1.595 0.000 0.822 368 G HN 0.544 nan 8.290 nan 0.000 0.482 369 V N 0.200 119.757 119.914 -0.594 0.000 2.876 369 V HA 0.875 4.995 4.120 0.000 0.000 0.312 369 V C -1.361 174.383 176.094 -0.584 0.000 1.085 369 V CA -0.966 61.014 62.300 -0.533 0.000 0.945 369 V CB 1.878 33.324 31.823 -0.628 0.000 1.017 369 V HN 0.923 nan 8.190 nan 0.000 0.428 370 L N 5.461 126.330 121.223 -0.590 0.000 2.409 370 L HA 0.709 5.050 4.340 0.000 0.000 0.272 370 L C -1.887 174.675 176.870 -0.513 0.000 0.980 370 L CA -0.277 54.316 54.840 -0.412 0.000 0.826 370 L CB 1.652 43.558 42.059 -0.256 0.000 1.268 370 L HN 0.637 nan 8.230 nan 0.000 0.407 371 F N 2.617 122.437 119.950 -0.217 0.000 2.469 371 F HA 0.751 5.278 4.527 0.000 0.000 0.332 371 F C 0.764 176.245 175.800 -0.532 0.000 1.103 371 F CA -0.752 57.028 58.000 -0.367 0.000 0.979 371 F CB 2.227 40.956 39.000 -0.451 0.000 1.137 371 F HN 0.444 nan 8.300 nan 0.000 0.463 372 G N 2.526 111.190 108.800 -0.225 0.000 2.470 372 G HA2 0.633 4.594 3.960 0.000 0.000 0.320 372 G HA3 0.633 4.594 3.960 0.000 0.000 0.320 372 G C -1.902 172.892 174.900 -0.177 0.000 1.245 372 G CA -0.364 44.615 45.100 -0.202 0.000 0.935 372 G HN 0.274 nan 8.290 nan 0.000 0.476 373 F N 1.257 121.317 119.950 0.184 0.000 2.518 373 F HA 0.803 5.330 4.527 0.000 0.000 0.323 373 F C 0.652 176.560 175.800 0.180 0.000 1.129 373 F CA -1.015 57.093 58.000 0.180 0.000 0.920 373 F CB 2.322 41.443 39.000 0.201 0.000 1.160 373 F HN 0.775 nan 8.300 nan 0.000 0.440 374 G N 1.759 110.854 108.800 0.492 0.000 2.731 374 G HA2 0.592 4.552 3.960 0.000 0.000 0.309 374 G HA3 0.592 4.552 3.960 0.000 0.000 0.309 374 G C -3.303 171.838 174.900 0.401 0.000 1.273 374 G CA -1.721 43.643 45.100 0.439 0.000 0.798 374 G HN 0.196 nan 8.290 nan 0.000 0.509 375 P HA 0.254 nan 4.420 nan 0.000 0.261 375 P C 0.748 178.183 177.300 0.226 0.000 1.165 375 P CA 2.041 65.279 63.100 0.230 0.000 0.759 375 P CB 0.931 32.732 31.700 0.167 0.000 0.772 376 G N 2.717 111.587 108.800 0.117 0.000 3.957 376 G HA2 -0.121 3.839 3.960 0.000 0.000 0.131 376 G HA3 -0.121 3.839 3.960 0.000 0.000 0.131 376 G C -0.644 174.274 174.900 0.030 0.000 2.236 376 G CA -0.467 44.666 45.100 0.055 0.000 1.096 376 G HN 0.578 nan 8.290 nan 0.000 0.322 377 L N 3.039 124.279 121.223 0.028 0.000 2.319 377 L HA 0.659 5.000 4.340 0.000 0.000 0.280 377 L C -0.083 176.787 176.870 -0.000 0.000 1.099 377 L CA -0.102 54.765 54.840 0.046 0.000 0.828 377 L CB 1.356 43.440 42.059 0.042 0.000 1.150 377 L HN 0.341 nan 8.230 nan 0.000 0.442 378 T N 6.099 120.642 114.554 -0.019 0.000 2.875 378 T HA 0.553 4.903 4.350 0.000 0.000 0.284 378 T C -0.208 174.445 174.700 -0.078 0.000 0.995 378 T CA -0.202 61.766 62.100 -0.219 0.000 1.060 378 T CB 1.097 69.472 68.868 -0.822 0.000 0.967 378 T HN 0.382 nan 8.240 nan 0.000 0.476 379 I N 2.571 123.097 120.570 -0.074 0.000 2.447 379 I HA 0.310 4.481 4.170 0.000 0.000 0.287 379 I C -0.027 176.098 176.117 0.013 0.000 1.023 379 I CA -0.799 60.562 61.300 0.101 0.000 1.083 379 I CB 1.728 39.821 38.000 0.155 0.000 1.245 379 I HN 0.407 nan 8.210 nan 0.000 0.434 380 E N 4.664 124.887 120.200 0.040 0.000 2.175 380 E HA 0.452 4.803 4.350 0.000 0.000 0.278 380 E C -0.843 175.794 176.600 0.062 0.000 0.969 380 E CA -0.374 56.019 56.400 -0.010 0.000 0.796 380 E CB 2.369 32.068 29.700 -0.002 0.000 1.104 380 E HN 0.427 nan 8.360 nan 0.000 0.395 381 T N 1.654 116.190 114.554 -0.030 0.000 2.812 381 T HA 0.417 4.767 4.350 0.000 0.000 0.282 381 T C -0.436 174.138 174.700 -0.209 0.000 0.990 381 T CA -0.568 61.481 62.100 -0.086 0.000 0.960 381 T CB 1.272 70.194 68.868 0.091 0.000 0.948 381 T HN 0.092 nan 8.240 nan 0.000 0.438 382 V N 3.697 123.450 119.914 -0.267 0.000 2.443 382 V HA 0.406 4.527 4.120 0.000 0.000 0.293 382 V C -0.066 175.901 176.094 -0.211 0.000 1.021 382 V CA -0.886 61.290 62.300 -0.207 0.000 0.848 382 V CB 1.793 33.504 31.823 -0.188 0.000 0.998 382 V HN 0.703 nan 8.190 nan 0.000 0.424 383 V N 6.818 126.677 119.914 -0.092 0.000 2.498 383 V HA 0.482 4.602 4.120 0.000 0.000 0.279 383 V C 0.015 176.115 176.094 0.011 0.000 1.048 383 V CA -0.067 62.163 62.300 -0.117 0.000 0.967 383 V CB 1.381 33.112 31.823 -0.153 0.000 0.988 383 V HN 0.650 nan 8.190 nan 0.000 0.473 384 L N 4.963 126.205 121.223 0.031 0.000 2.279 384 L HA 0.745 5.085 4.340 0.000 0.000 0.262 384 L C -0.162 176.907 176.870 0.332 0.000 1.019 384 L CA -0.824 54.107 54.840 0.151 0.000 0.823 384 L CB 1.991 44.105 42.059 0.090 0.000 1.358 384 L HN 0.504 nan 8.230 nan 0.000 0.432 385 R N 0.156 120.879 120.500 0.373 0.000 2.575 385 R HA 0.500 4.840 4.340 0.000 0.000 0.293 385 R C -0.615 175.902 176.300 0.361 0.000 0.983 385 R CA -0.386 55.849 56.100 0.227 0.000 0.887 385 R CB 1.998 32.242 30.300 -0.093 0.000 1.184 385 R HN 0.857 nan 8.270 nan 0.000 0.445 386 S N 1.582 117.478 115.700 0.326 0.000 2.641 386 S HA 0.464 4.935 4.470 0.000 0.000 0.261 386 S C -0.040 174.492 174.600 -0.115 0.000 1.257 386 S CA -0.645 57.589 58.200 0.056 0.000 0.983 386 S CB 1.368 64.473 63.200 -0.159 0.000 0.990 386 S HN 0.273 nan 8.310 nan 0.000 0.572 387 V N 0.402 120.167 119.914 -0.247 0.000 2.823 387 V HA 0.703 4.823 4.120 0.000 0.000 0.312 387 V C 0.399 176.382 176.094 -0.186 0.000 1.072 387 V CA -0.891 61.291 62.300 -0.196 0.000 0.937 387 V CB 1.520 33.218 31.823 -0.208 0.000 1.013 387 V HN 1.221 nan 8.190 nan 0.000 0.430 388 A N 5.080 127.820 122.820 -0.132 0.000 2.545 388 A HA 0.502 4.822 4.320 0.000 0.000 0.253 388 A C 0.238 177.756 177.584 -0.110 0.000 1.074 388 A CA 0.346 52.318 52.037 -0.109 0.000 0.760 388 A CB -0.809 18.143 19.000 -0.080 0.000 1.005 388 A HN 0.933 nan 8.150 nan 0.000 0.506 389 I N 0.000 120.505 120.570 -0.108 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 389 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494