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 1is7_1_J DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.303 176.300 0.005 0.000 0.893 48 R CA 0.000 56.100 56.100 0.001 0.000 0.921 48 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 49 P HA 0.217 nan 4.420 nan 0.000 0.276 49 P C -0.581 176.730 177.300 0.017 0.000 1.235 49 P CA -0.508 62.602 63.100 0.017 0.000 0.772 49 P CB 0.924 32.628 31.700 0.007 0.000 0.871 50 R N 1.774 122.293 120.500 0.032 0.000 2.817 50 R HA 0.233 4.592 4.340 0.032 0.000 0.264 50 R C 0.132 176.447 176.300 0.024 0.000 1.009 50 R CA 0.591 56.707 56.100 0.027 0.000 1.133 50 R CB 0.239 30.573 30.300 0.056 0.000 1.013 50 R HN 0.794 nan 8.270 nan 0.000 0.453 51 S N 0.741 116.453 115.700 0.019 0.000 2.588 51 S HA 0.210 4.699 4.470 0.032 0.000 0.275 51 S C 0.250 174.863 174.600 0.021 0.000 1.130 51 S CA -1.095 57.116 58.200 0.018 0.000 0.855 51 S CB 1.790 64.997 63.200 0.012 0.000 1.116 51 S HN 0.629 nan 8.310 nan 0.000 0.472 52 E N 1.340 121.553 120.200 0.023 0.000 2.187 52 E HA -0.245 4.124 4.350 0.032 0.000 0.199 52 E C 1.554 178.168 176.600 0.024 0.000 1.004 52 E CA 1.801 58.217 56.400 0.026 0.000 0.813 52 E CB -0.227 29.487 29.700 0.024 0.000 0.736 52 E HN 0.884 nan 8.360 nan 0.000 0.468 53 E N 0.717 120.927 120.200 0.018 0.000 2.015 53 E HA -0.188 4.181 4.350 0.032 0.000 0.191 53 E C 1.470 178.079 176.600 0.015 0.000 0.991 53 E CA 1.288 57.697 56.400 0.016 0.000 0.802 53 E CB 0.098 29.805 29.700 0.011 0.000 0.759 53 E HN 0.095 nan 8.360 nan 0.000 0.447 54 D N 0.770 121.177 120.400 0.011 0.000 2.133 54 D HA -0.215 4.445 4.640 0.032 0.000 0.192 54 D C 1.700 178.007 176.300 0.011 0.000 1.001 54 D CA 1.021 55.025 54.000 0.006 0.000 0.844 54 D CB -0.645 40.156 40.800 0.001 0.000 0.944 54 D HN 0.214 nan 8.370 nan 0.000 0.447 55 N N 0.973 119.686 118.700 0.021 0.000 2.025 55 N HA -0.158 4.602 4.740 0.032 0.000 0.194 55 N C 1.715 177.245 175.510 0.033 0.000 1.044 55 N CA 1.041 54.109 53.050 0.030 0.000 0.851 55 N CB -0.403 38.108 38.487 0.041 0.000 1.036 55 N HN 0.448 nan 8.380 nan 0.000 0.422 56 E N 0.775 120.997 120.200 0.037 0.000 2.118 56 E HA -0.121 4.248 4.350 0.032 0.000 0.195 56 E C 1.933 178.557 176.600 0.040 0.000 0.992 56 E CA 0.677 57.104 56.400 0.045 0.000 0.804 56 E CB -0.194 29.530 29.700 0.040 0.000 0.741 56 E HN 0.368 nan 8.360 nan 0.000 0.458 57 L N 0.802 122.040 121.223 0.025 0.000 2.465 57 L HA -0.049 4.310 4.340 0.032 0.000 0.224 57 L C 1.690 178.566 176.870 0.009 0.000 1.145 57 L CA 0.434 55.285 54.840 0.017 0.000 0.834 57 L CB -0.253 41.811 42.059 0.009 0.000 0.944 57 L HN 0.134 nan 8.230 nan 0.000 0.451 58 N N -0.639 118.064 118.700 0.006 0.000 2.317 58 N HA 0.018 4.777 4.740 0.032 0.000 0.199 58 N C 1.709 177.208 175.510 -0.018 0.000 1.145 58 N CA 0.080 53.123 53.050 -0.012 0.000 0.882 58 N CB 0.570 39.046 38.487 -0.018 0.000 1.113 58 N HN 0.112 nan 8.380 nan 0.000 0.486 59 L N 2.913 124.142 121.223 0.009 0.000 2.021 59 L HA -0.100 4.259 4.340 0.032 0.000 0.215 59 L C -1.000 175.833 176.870 -0.062 0.000 1.074 59 L CA 2.340 57.184 54.840 0.007 0.000 0.760 59 L CB -1.349 40.761 42.059 0.084 0.000 0.889 59 L HN 0.019 nan 8.230 nan 0.000 0.433 60 P HA -0.129 nan 4.420 nan 0.000 0.215 60 P C 1.274 178.489 177.300 -0.143 0.000 1.153 60 P CA 1.516 64.582 63.100 -0.057 0.000 0.853 60 P CB -0.186 31.544 31.700 0.049 0.000 0.788 61 N N -0.478 118.164 118.700 -0.097 0.000 2.036 61 N HA -0.147 4.612 4.740 0.032 0.000 0.195 61 N C 1.791 177.197 175.510 -0.173 0.000 1.037 61 N CA 1.294 54.276 53.050 -0.114 0.000 0.855 61 N CB -0.903 37.533 38.487 -0.085 0.000 1.033 61 N HN 0.145 nan 8.380 nan 0.000 0.423 62 L N 1.124 122.244 121.223 -0.172 0.000 1.990 62 L HA -0.207 4.152 4.340 0.032 0.000 0.213 62 L C 2.613 179.336 176.870 -0.245 0.000 1.072 62 L CA 1.493 56.205 54.840 -0.214 0.000 0.755 62 L CB -0.701 41.299 42.059 -0.098 0.000 0.889 62 L HN 0.137 nan 8.230 nan 0.000 0.432 63 A N -0.111 122.511 122.820 -0.330 0.000 1.948 63 A HA -0.254 4.085 4.320 0.032 0.000 0.220 63 A C 2.478 179.800 177.584 -0.436 0.000 1.177 63 A CA 2.127 53.812 52.037 -0.586 0.000 0.636 63 A CB -0.750 17.397 19.000 -1.423 0.000 0.815 63 A HN 0.477 nan 8.150 nan 0.000 0.449 64 A N -0.526 122.098 122.820 -0.327 0.000 1.929 64 A HA 0.278 4.618 4.320 0.032 0.000 0.216 64 A C 2.493 179.980 177.584 -0.161 0.000 1.176 64 A CA 1.761 53.675 52.037 -0.204 0.000 0.628 64 A CB -0.931 17.982 19.000 -0.145 0.000 0.816 64 A HN 1.038 nan 8.150 nan 0.000 0.444 65 A N -1.182 121.509 122.820 -0.215 0.000 1.877 65 A HA -0.113 4.226 4.320 0.032 0.000 0.216 65 A C 2.112 179.566 177.584 -0.217 0.000 1.186 65 A CA 1.522 53.411 52.037 -0.246 0.000 0.620 65 A CB -0.862 17.916 19.000 -0.370 0.000 0.822 65 A HN 0.628 nan 8.150 nan 0.000 0.443 66 Y N -0.616 119.619 120.300 -0.108 0.000 2.200 66 Y HA -0.158 4.405 4.550 0.021 0.000 0.290 66 Y C 3.186 179.043 175.900 -0.072 0.000 1.137 66 Y CA 1.162 59.212 58.100 -0.083 0.000 1.163 66 Y CB -0.115 38.285 38.460 -0.101 0.000 0.988 66 Y HN 0.376 nan 8.280 nan 0.000 0.518 67 S N -0.838 114.886 115.700 0.040 0.000 2.399 67 S HA -0.233 4.257 4.470 0.032 0.000 0.231 67 S C 2.325 176.937 174.600 0.019 0.000 1.022 67 S CA 1.399 59.610 58.200 0.018 0.000 0.983 67 S CB -0.534 62.649 63.200 -0.029 0.000 0.803 67 S HN 0.455 nan 8.310 nan 0.000 0.480 68 S N 0.870 116.567 115.700 -0.004 0.000 2.345 68 S HA -0.027 4.462 4.470 0.032 0.000 0.220 68 S C 1.792 176.402 174.600 0.017 0.000 1.031 68 S CA 1.396 59.593 58.200 -0.005 0.000 0.996 68 S CB -0.599 62.582 63.200 -0.031 0.000 0.882 68 S HN 0.603 nan 8.310 nan 0.000 0.445 69 I N 1.256 121.845 120.570 0.031 0.000 2.151 69 I HA -0.220 3.970 4.170 0.032 0.000 0.243 69 I C 2.308 178.462 176.117 0.062 0.000 1.080 69 I CA 0.936 62.271 61.300 0.058 0.000 1.339 69 I CB -0.523 37.547 38.000 0.117 0.000 1.039 69 I HN 0.299 nan 8.210 nan 0.000 0.409 70 L N 0.619 121.884 121.223 0.070 0.000 2.021 70 L HA -0.253 4.107 4.340 0.032 0.000 0.215 70 L C 2.682 179.576 176.870 0.041 0.000 1.074 70 L CA 1.945 56.818 54.840 0.055 0.000 0.760 70 L CB -0.797 41.294 42.059 0.054 0.000 0.889 70 L HN 0.150 nan 8.230 nan 0.000 0.433 71 R N -1.341 119.180 120.500 0.035 0.000 2.062 71 R HA -0.097 4.262 4.340 0.032 0.000 0.231 71 R C 2.157 178.472 176.300 0.025 0.000 1.136 71 R CA 1.530 57.647 56.100 0.027 0.000 0.948 71 R CB -0.610 29.703 30.300 0.022 0.000 0.845 71 R HN 0.323 nan 8.270 nan 0.000 0.430 72 S N 1.179 116.894 115.700 0.024 0.000 2.462 72 S HA -0.102 4.388 4.470 0.032 0.000 0.243 72 S C 1.798 176.414 174.600 0.026 0.000 1.003 72 S CA 0.970 59.183 58.200 0.022 0.000 0.970 72 S CB -0.146 63.066 63.200 0.021 0.000 0.762 72 S HN 0.257 nan 8.310 nan 0.000 0.510 73 L N -0.578 120.664 121.223 0.031 0.000 2.408 73 L HA 0.284 4.644 4.340 0.032 0.000 0.215 73 L C 1.871 178.757 176.870 0.027 0.000 1.081 73 L CA 0.682 55.541 54.840 0.031 0.000 0.840 73 L CB -0.047 42.035 42.059 0.038 0.000 1.002 73 L HN 0.515 nan 8.230 nan 0.000 0.468 74 G N -0.893 107.922 108.800 0.025 0.000 2.273 74 G HA2 -0.130 3.849 3.960 0.032 0.000 0.162 74 G HA3 -0.130 3.849 3.960 0.032 0.000 0.162 74 G C 0.023 174.936 174.900 0.022 0.000 1.006 74 G CA -0.593 44.520 45.100 0.022 0.000 0.704 74 G HN 0.078 nan 8.290 nan 0.000 0.487 75 E N 0.758 120.973 120.200 0.026 0.000 2.318 75 E HA 0.426 4.796 4.350 0.032 0.000 0.265 75 E C -0.950 175.667 176.600 0.027 0.000 1.069 75 E CA -0.482 55.933 56.400 0.026 0.000 0.893 75 E CB 1.465 31.182 29.700 0.029 0.000 1.076 75 E HN 0.164 nan 8.360 nan 0.000 0.414 76 D N 2.299 122.715 120.400 0.026 0.000 2.456 76 D HA 0.206 4.865 4.640 0.032 0.000 0.219 76 D C -2.009 174.311 176.300 0.034 0.000 1.126 76 D CA -2.325 51.692 54.000 0.028 0.000 0.890 76 D CB 1.020 41.834 40.800 0.024 0.000 1.025 76 D HN -0.065 nan 8.370 nan 0.000 0.511 77 P HA -0.115 nan 4.420 nan 0.000 0.231 77 P C 0.720 178.056 177.300 0.059 0.000 1.154 77 P CA 0.807 63.939 63.100 0.054 0.000 0.762 77 P CB 0.284 32.019 31.700 0.058 0.000 0.790 78 Q N -1.558 118.270 119.800 0.046 0.000 2.384 78 Q HA 0.109 4.468 4.340 0.032 0.000 0.207 78 Q C 0.694 176.713 176.000 0.033 0.000 0.904 78 Q CA 0.215 56.044 55.803 0.042 0.000 0.933 78 Q CB -0.005 28.753 28.738 0.034 0.000 1.077 78 Q HN 0.391 nan 8.270 nan 0.000 0.522 79 R N 1.216 121.734 120.500 0.030 0.000 2.638 79 R HA -0.027 4.333 4.340 0.032 0.000 0.268 79 R C 1.746 178.059 176.300 0.021 0.000 1.006 79 R CA 0.754 56.867 56.100 0.023 0.000 1.088 79 R CB 0.103 30.416 30.300 0.021 0.000 0.950 79 R HN 0.297 nan 8.270 nan 0.000 0.419 80 Q N 2.254 122.063 119.800 0.015 0.000 2.217 80 Q HA -0.150 4.209 4.340 0.032 0.000 0.209 80 Q C 1.863 177.870 176.000 0.011 0.000 0.988 80 Q CA 2.143 57.953 55.803 0.010 0.000 0.878 80 Q CB -0.562 28.180 28.738 0.005 0.000 0.909 80 Q HN 0.919 nan 8.270 nan 0.000 0.424 81 G N -1.872 106.937 108.800 0.014 0.000 3.126 81 G HA2 0.362 4.342 3.960 0.032 0.000 0.224 81 G HA3 0.362 4.342 3.960 0.032 0.000 0.224 81 G C 0.973 175.885 174.900 0.020 0.000 1.142 81 G CA 0.468 45.576 45.100 0.013 0.000 0.759 81 G HN 0.390 nan 8.290 nan 0.000 0.550 82 L N 0.079 121.320 121.223 0.029 0.000 2.817 82 L HA 0.492 4.851 4.340 0.032 0.000 0.248 82 L C 2.263 179.173 176.870 0.066 0.000 1.133 82 L CA 0.372 55.236 54.840 0.040 0.000 0.935 82 L CB 0.002 42.083 42.059 0.037 0.000 1.266 82 L HN 0.074 nan 8.230 nan 0.000 0.535 83 L N -0.328 120.934 121.223 0.064 0.000 1.956 83 L HA -0.285 4.074 4.340 0.032 0.000 0.216 83 L C 1.807 178.767 176.870 0.149 0.000 1.073 83 L CA 1.719 56.613 54.840 0.090 0.000 0.762 83 L CB -0.428 41.660 42.059 0.048 0.000 0.889 83 L HN 0.177 nan 8.230 nan 0.000 0.433 84 K N -0.981 119.484 120.400 0.108 0.000 2.487 84 K HA -0.005 4.334 4.320 0.032 0.000 0.192 84 K C 1.798 178.519 176.600 0.201 0.000 1.027 84 K CA 0.394 56.773 56.287 0.154 0.000 1.054 84 K CB 0.014 32.541 32.500 0.046 0.000 0.824 84 K HN 0.285 nan 8.250 nan 0.000 0.510 85 T N 1.598 116.234 114.554 0.136 0.000 2.622 85 T HA -0.106 4.264 4.350 0.032 0.000 0.266 85 T C -1.006 173.730 174.700 0.061 0.000 1.047 85 T CA 1.162 63.303 62.100 0.069 0.000 1.159 85 T CB -0.835 68.048 68.868 0.025 0.000 0.863 85 T HN 0.101 nan 8.240 nan 0.000 0.422 86 P HA -0.157 nan 4.420 nan 0.000 0.218 86 P C 1.218 178.468 177.300 -0.082 0.000 1.152 86 P CA 1.162 64.254 63.100 -0.014 0.000 0.857 86 P CB -0.112 31.523 31.700 -0.109 0.000 0.787 87 W N -0.597 120.717 121.300 0.022 0.000 2.407 87 W HA 0.001 4.682 4.660 0.036 0.000 0.305 87 W C 2.459 178.964 176.519 -0.023 0.000 1.196 87 W CA 1.020 58.374 57.345 0.015 0.000 1.311 87 W CB -0.838 28.623 29.460 0.002 0.000 1.135 87 W HN -0.041 nan 8.180 nan 0.000 0.514 88 R N 0.341 120.935 120.500 0.157 0.000 2.080 88 R HA -0.146 4.213 4.340 0.032 0.000 0.236 88 R C 2.425 178.672 176.300 -0.088 0.000 1.137 88 R CA 1.858 57.972 56.100 0.022 0.000 0.943 88 R CB -1.007 29.293 30.300 -0.001 0.000 0.846 88 R HN 0.024 nan 8.270 nan 0.000 0.431 89 A N 1.336 124.049 122.820 -0.179 0.000 1.892 89 A HA -0.219 4.120 4.320 0.032 0.000 0.218 89 A C 2.398 179.805 177.584 -0.296 0.000 1.188 89 A CA 2.024 53.811 52.037 -0.418 0.000 0.631 89 A CB -0.812 17.666 19.000 -0.872 0.000 0.822 89 A HN 0.451 nan 8.150 nan 0.000 0.447 90 A N -1.050 121.736 122.820 -0.057 0.000 1.902 90 A HA -0.083 4.256 4.320 0.032 0.000 0.217 90 A C 2.315 179.919 177.584 0.033 0.000 1.181 90 A CA 2.341 54.464 52.037 0.144 0.000 0.623 90 A CB -1.359 17.684 19.000 0.071 0.000 0.818 90 A HN 0.479 nan 8.150 nan 0.000 0.443 91 T N 0.523 115.076 114.554 -0.003 0.000 2.720 91 T HA -0.045 4.325 4.350 0.032 0.000 0.268 91 T C 2.184 176.822 174.700 -0.104 0.000 1.037 91 T CA 1.626 63.716 62.100 -0.017 0.000 1.144 91 T CB -0.497 68.365 68.868 -0.009 0.000 0.864 91 T HN 0.600 nan 8.240 nan 0.000 0.444 92 A N 1.591 124.277 122.820 -0.224 0.000 1.877 92 A HA -0.046 4.293 4.320 0.032 0.000 0.216 92 A C 2.251 179.397 177.584 -0.731 0.000 1.186 92 A CA 1.866 53.588 52.037 -0.525 0.000 0.620 92 A CB -0.721 17.973 19.000 -0.511 0.000 0.822 92 A HN 0.403 nan 8.150 nan 0.000 0.443 93 M N -0.103 119.301 119.600 -0.326 0.000 2.358 93 M HA -0.138 4.361 4.480 0.032 0.000 0.264 93 M C 1.873 178.180 176.300 0.012 0.000 1.064 93 M CA 1.552 56.809 55.300 -0.072 0.000 1.093 93 M CB -0.547 32.166 32.600 0.188 0.000 1.401 93 M HN 0.528 nan 8.290 nan 0.000 0.440 94 Q N -1.897 117.900 119.800 -0.005 0.000 2.204 94 Q HA -0.058 4.301 4.340 0.032 0.000 0.198 94 Q C 1.895 177.938 176.000 0.071 0.000 0.946 94 Q CA 1.150 56.989 55.803 0.059 0.000 0.859 94 Q CB -0.244 28.531 28.738 0.062 0.000 0.946 94 Q HN 0.587 nan 8.270 nan 0.000 0.474 95 F N 0.602 120.478 119.950 -0.122 0.000 2.186 95 F HA -0.136 4.409 4.527 0.030 0.000 0.299 95 F C 1.567 177.420 175.800 0.088 0.000 1.090 95 F CA 1.314 59.273 58.000 -0.067 0.000 1.307 95 F CB -0.230 38.676 39.000 -0.156 0.000 1.019 95 F HN -0.023 nan 8.300 nan 0.000 0.489 96 F N -0.046 119.888 119.950 -0.026 0.000 2.293 96 F HA -0.145 4.398 4.527 0.028 0.000 0.300 96 F C 1.917 177.631 175.800 -0.143 0.000 1.086 96 F CA 0.919 58.849 58.000 -0.117 0.000 1.375 96 F CB -0.498 38.520 39.000 0.030 0.000 1.045 96 F HN 0.054 nan 8.300 nan 0.000 0.516 97 T N -2.527 112.092 114.554 0.108 0.000 3.174 97 T HA 0.087 4.456 4.350 0.032 0.000 0.269 97 T C 1.136 175.858 174.700 0.035 0.000 1.017 97 T CA -0.489 61.662 62.100 0.085 0.000 0.899 97 T CB -0.224 68.831 68.868 0.311 0.000 1.077 97 T HN 0.327 nan 8.240 nan 0.000 0.552 98 K N 1.133 121.490 120.400 -0.072 0.000 2.515 98 K HA 0.120 4.459 4.320 0.032 0.000 0.196 98 K C 2.136 178.675 176.600 -0.102 0.000 1.038 98 K CA 0.951 57.200 56.287 -0.063 0.000 0.967 98 K CB -0.630 31.799 32.500 -0.118 0.000 0.780 98 K HN 0.297 nan 8.250 nan 0.000 0.483 99 G N 0.527 109.201 108.800 -0.211 0.000 2.443 99 G HA2 -0.208 3.771 3.960 0.032 0.000 0.219 99 G HA3 -0.208 3.771 3.960 0.032 0.000 0.219 99 G C 0.919 175.677 174.900 -0.236 0.000 1.131 99 G CA 0.371 45.308 45.100 -0.271 0.000 0.775 99 G HN 0.398 nan 8.290 nan 0.000 0.547 100 Y N 1.145 121.400 120.300 -0.075 0.000 2.333 100 Y HA -0.132 4.437 4.550 0.031 0.000 0.290 100 Y C 2.800 178.663 175.900 -0.061 0.000 1.144 100 Y CA 1.257 59.320 58.100 -0.061 0.000 1.228 100 Y CB 0.097 38.539 38.460 -0.030 0.000 0.985 100 Y HN 0.369 nan 8.280 nan 0.000 0.542 101 Q N 0.941 120.794 119.800 0.087 0.000 2.247 101 Q HA 0.185 4.544 4.340 0.032 0.000 0.234 101 Q C -0.755 175.240 176.000 -0.008 0.000 0.899 101 Q CA 0.260 56.086 55.803 0.039 0.000 0.951 101 Q CB -0.126 28.635 28.738 0.038 0.000 1.057 101 Q HN 0.451 nan 8.270 nan 0.000 0.444 102 E N 0.574 120.749 120.200 -0.042 0.000 2.430 102 E HA 0.429 4.799 4.350 0.032 0.000 0.279 102 E C -1.229 175.307 176.600 -0.107 0.000 1.003 102 E CA -0.730 55.626 56.400 -0.074 0.000 0.801 102 E CB 2.183 31.822 29.700 -0.101 0.000 1.313 102 E HN 0.355 nan 8.360 nan 0.000 0.459 103 T N -2.039 112.456 114.554 -0.097 0.000 2.900 103 T HA 0.348 4.717 4.350 0.032 0.000 0.303 103 T C 0.795 175.447 174.700 -0.081 0.000 1.142 103 T CA -0.806 61.235 62.100 -0.098 0.000 1.007 103 T CB 1.082 69.923 68.868 -0.045 0.000 1.156 103 T HN 0.638 nan 8.240 nan 0.000 0.490 104 I N 1.281 121.815 120.570 -0.060 0.000 2.502 104 I HA -0.224 3.965 4.170 0.032 0.000 0.258 104 I C 1.936 178.048 176.117 -0.009 0.000 1.172 104 I CA 1.571 62.867 61.300 -0.006 0.000 1.430 104 I CB -0.175 37.865 38.000 0.067 0.000 1.086 104 I HN 0.765 nan 8.210 nan 0.000 0.440 105 S N 0.956 116.648 115.700 -0.014 0.000 2.368 105 S HA -0.195 4.294 4.470 0.032 0.000 0.225 105 S C 1.499 176.088 174.600 -0.018 0.000 1.030 105 S CA 1.560 59.751 58.200 -0.014 0.000 0.999 105 S CB -0.447 62.746 63.200 -0.012 0.000 0.844 105 S HN 0.575 nan 8.310 nan 0.000 0.459 106 D N 1.180 121.567 120.400 -0.022 0.000 2.190 106 D HA -0.086 4.573 4.640 0.032 0.000 0.200 106 D C 1.973 178.262 176.300 -0.017 0.000 0.992 106 D CA 1.019 55.007 54.000 -0.020 0.000 0.854 106 D CB -0.264 40.522 40.800 -0.024 0.000 0.936 106 D HN 0.309 nan 8.370 nan 0.000 0.462 107 V N 0.761 120.664 119.914 -0.017 0.000 2.326 107 V HA -0.087 4.052 4.120 0.032 0.000 0.237 107 V C 1.898 177.982 176.094 -0.017 0.000 1.044 107 V CA 0.200 62.494 62.300 -0.010 0.000 1.035 107 V CB -0.610 31.211 31.823 -0.004 0.000 0.675 107 V HN 0.061 nan 8.190 nan 0.000 0.470 108 L N 1.533 122.745 121.223 -0.019 0.000 4.728 108 L HA -0.434 3.925 4.340 0.032 0.000 0.053 108 L C 2.394 179.235 176.870 -0.049 0.000 2.527 108 L CA 2.655 57.477 54.840 -0.030 0.000 1.877 108 L CB -1.091 40.951 42.059 -0.027 0.000 2.537 108 L HN 0.763 nan 8.230 nan 0.000 0.771 109 N N -0.321 118.344 118.700 -0.059 0.000 2.182 109 N HA -0.251 4.508 4.740 0.032 0.000 0.192 109 N C 1.197 176.635 175.510 -0.120 0.000 1.007 109 N CA 2.147 55.145 53.050 -0.088 0.000 0.873 109 N CB -1.186 37.257 38.487 -0.074 0.000 0.998 109 N HN 0.712 nan 8.380 nan 0.000 0.436 110 D N 1.212 121.561 120.400 -0.084 0.000 2.244 110 D HA -0.132 4.527 4.640 0.032 0.000 0.197 110 D C 0.356 176.578 176.300 -0.130 0.000 1.006 110 D CA 1.715 55.666 54.000 -0.081 0.000 0.888 110 D CB -0.060 40.720 40.800 -0.034 0.000 0.912 110 D HN 0.618 nan 8.370 nan 0.000 0.452 111 A N 0.383 123.113 122.820 -0.150 0.000 3.158 111 A HA 0.483 4.822 4.320 0.032 0.000 0.302 111 A C -0.647 176.810 177.584 -0.212 0.000 1.162 111 A CA -0.511 51.397 52.037 -0.215 0.000 0.824 111 A CB 0.435 19.516 19.000 0.136 0.000 1.322 111 A HN 0.155 nan 8.150 nan 0.000 0.510 112 I N 1.505 121.767 120.570 -0.513 0.000 2.497 112 I HA 0.727 4.916 4.170 0.032 0.000 0.284 112 I C -1.880 174.010 176.117 -0.379 0.000 1.060 112 I CA -0.784 60.383 61.300 -0.221 0.000 1.071 112 I CB 0.794 38.718 38.000 -0.126 0.000 1.216 112 I HN 0.305 nan 8.210 nan 0.000 0.442 113 F N 4.594 124.557 119.950 0.022 0.000 2.470 113 F HA 0.515 5.061 4.527 0.032 0.000 0.329 113 F C 0.266 176.088 175.800 0.036 0.000 1.072 113 F CA -0.782 57.233 58.000 0.026 0.000 0.989 113 F CB 0.792 39.807 39.000 0.026 0.000 1.193 113 F HN 0.306 nan 8.300 nan 0.000 0.481 114 D N 1.359 121.882 120.400 0.204 0.000 2.274 114 D HA 0.194 4.854 4.640 0.032 0.000 0.239 114 D C 0.165 176.553 176.300 0.145 0.000 1.104 114 D CA 0.233 54.316 54.000 0.140 0.000 0.840 114 D CB 1.769 42.622 40.800 0.088 0.000 1.100 114 D HN 0.593 nan 8.370 nan 0.000 0.477 115 E N 1.114 121.397 120.200 0.138 0.000 2.810 115 E HA 0.020 4.390 4.350 0.032 0.000 0.214 115 E C -0.687 175.990 176.600 0.128 0.000 0.980 115 E CA -0.373 56.095 56.400 0.114 0.000 1.159 115 E CB 0.003 29.755 29.700 0.087 0.000 1.047 115 E HN 0.434 nan 8.360 nan 0.000 0.484 116 D N 0.485 120.958 120.400 0.122 0.000 2.704 116 D HA -0.280 4.379 4.640 0.032 0.000 0.232 116 D C -1.172 175.220 176.300 0.154 0.000 1.183 116 D CA 0.897 54.962 54.000 0.108 0.000 0.647 116 D CB -1.012 39.836 40.800 0.079 0.000 1.013 116 D HN 0.372 nan 8.370 nan 0.000 0.415 117 H N 0.187 119.289 119.070 0.054 0.000 2.495 117 H HA 0.527 5.102 4.556 0.032 0.000 0.348 117 H C -0.103 175.258 175.328 0.055 0.000 1.113 117 H CA -0.489 55.588 56.048 0.048 0.000 1.195 117 H CB 1.218 31.011 29.762 0.051 0.000 1.521 117 H HN 0.195 nan 8.280 nan 0.000 0.509 118 D N 1.575 121.745 120.400 -0.383 0.000 2.692 118 D HA 0.163 4.822 4.640 0.032 0.000 0.290 118 D C -0.487 175.643 176.300 -0.284 0.000 1.455 118 D CA -0.379 53.490 54.000 -0.218 0.000 0.796 118 D CB 0.322 41.061 40.800 -0.102 0.000 1.131 118 D HN 0.396 nan 8.370 nan 0.000 0.467 119 E N 0.280 120.158 120.200 -0.538 0.000 2.277 119 E HA 0.307 4.676 4.350 0.032 0.000 0.266 119 E C -0.421 176.106 176.600 -0.122 0.000 0.901 119 E CA -1.280 54.947 56.400 -0.289 0.000 0.782 119 E CB 2.282 31.823 29.700 -0.265 0.000 1.228 119 E HN 0.147 nan 8.360 nan 0.000 0.424 120 M N 2.183 121.753 119.600 -0.051 0.000 2.226 120 M HA -0.032 4.467 4.480 0.032 0.000 0.352 120 M C -1.175 175.111 176.300 -0.023 0.000 1.226 120 M CA 0.546 55.834 55.300 -0.021 0.000 0.943 120 M CB 0.230 32.826 32.600 -0.007 0.000 1.805 120 M HN 0.199 nan 8.290 nan 0.000 0.465 121 V N 7.315 127.115 119.914 -0.190 0.000 2.540 121 V HA 0.564 4.703 4.120 0.032 0.000 0.302 121 V C -0.338 175.610 176.094 -0.244 0.000 1.035 121 V CA -0.626 61.517 62.300 -0.261 0.000 0.873 121 V CB 1.949 33.451 31.823 -0.535 0.000 0.992 121 V HN 0.763 nan 8.190 nan 0.000 0.428 122 I N 4.242 124.781 120.570 -0.051 0.000 2.608 122 I HA 0.586 4.775 4.170 0.032 0.000 0.295 122 I C -1.049 175.121 176.117 0.089 0.000 1.049 122 I CA -0.908 60.440 61.300 0.079 0.000 1.063 122 I CB 2.535 40.651 38.000 0.193 0.000 1.248 122 I HN 0.260 nan 8.210 nan 0.000 0.424 123 V N 6.180 126.178 119.914 0.140 0.000 2.409 123 V HA 0.377 4.516 4.120 0.032 0.000 0.290 123 V C -0.291 175.902 176.094 0.163 0.000 1.017 123 V CA -0.668 61.705 62.300 0.123 0.000 0.841 123 V CB 1.527 33.418 31.823 0.113 0.000 1.003 123 V HN 0.757 nan 8.190 nan 0.000 0.426 124 K N 2.069 122.566 120.400 0.162 0.000 2.306 124 K HA 0.660 5.000 4.320 0.032 0.000 0.236 124 K C -0.585 176.126 176.600 0.186 0.000 1.013 124 K CA -0.710 55.736 56.287 0.266 0.000 0.857 124 K CB 1.663 34.322 32.500 0.265 0.000 1.214 124 K HN 0.350 nan 8.250 nan 0.000 0.449 125 D N 0.485 121.026 120.400 0.236 0.000 2.716 125 D HA -0.149 4.511 4.640 0.032 0.000 0.239 125 D C -0.756 175.518 176.300 -0.043 0.000 1.125 125 D CA 0.850 54.896 54.000 0.076 0.000 0.681 125 D CB -1.094 39.774 40.800 0.114 0.000 1.070 125 D HN 0.507 nan 8.370 nan 0.000 0.432 126 I N 1.234 121.727 120.570 -0.127 0.000 2.337 126 I HA 0.043 4.233 4.170 0.032 0.000 0.291 126 I C 0.947 176.943 176.117 -0.202 0.000 1.046 126 I CA -0.378 60.852 61.300 -0.117 0.000 1.324 126 I CB 0.710 38.652 38.000 -0.097 0.000 1.409 126 I HN -0.178 nan 8.210 nan 0.000 0.494 127 D N 7.787 128.070 120.400 -0.194 0.000 2.414 127 D HA 0.329 4.989 4.640 0.032 0.000 0.242 127 D C -0.175 175.743 176.300 -0.636 0.000 1.129 127 D CA 0.314 54.088 54.000 -0.377 0.000 0.885 127 D CB 1.270 41.919 40.800 -0.252 0.000 1.198 127 D HN 0.360 nan 8.370 nan 0.000 0.437 128 M N 0.449 119.491 119.600 -0.931 0.000 2.433 128 M HA 0.648 5.147 4.480 0.032 0.000 0.290 128 M C -2.060 173.541 176.300 -1.165 0.000 1.173 128 M CA -0.734 54.025 55.300 -0.901 0.000 0.905 128 M CB 1.743 34.078 32.600 -0.441 0.000 1.692 128 M HN 0.038 nan 8.290 nan 0.000 0.462 129 F N 0.267 120.066 119.950 -0.252 0.000 2.540 129 F HA 0.914 5.460 4.527 0.031 0.000 0.317 129 F C 0.198 175.712 175.800 -0.476 0.000 1.104 129 F CA -0.665 57.128 58.000 -0.346 0.000 0.913 129 F CB 2.180 41.024 39.000 -0.260 0.000 1.170 129 F HN 0.892 nan 8.300 nan 0.000 0.450 130 S N 1.867 117.226 115.700 -0.568 0.000 2.705 130 S HA 0.787 5.277 4.470 0.032 0.000 0.280 130 S C -1.605 172.676 174.600 -0.533 0.000 1.174 130 S CA -0.730 57.065 58.200 -0.674 0.000 0.823 130 S CB 1.476 64.026 63.200 -1.083 0.000 1.162 130 S HN 0.493 nan 8.310 nan 0.000 0.487 131 M N 1.992 121.458 119.600 -0.224 0.000 2.321 131 M HA 0.352 4.851 4.480 0.032 0.000 0.315 131 M C -0.614 175.872 176.300 0.309 0.000 1.052 131 M CA -0.436 54.901 55.300 0.061 0.000 0.936 131 M CB 0.872 33.535 32.600 0.105 0.000 1.639 131 M HN 0.797 nan 8.290 nan 0.000 0.433 132 C N 5.178 124.707 119.300 0.383 0.000 2.540 132 C HA 0.137 4.616 4.460 0.032 0.000 0.377 132 C C 1.714 176.832 174.990 0.214 0.000 1.274 132 C CA -0.182 59.029 59.018 0.322 0.000 1.718 132 C CB -0.981 26.946 27.740 0.311 0.000 2.391 132 C HN 1.035 nan 8.230 nan 0.000 0.565 133 E N 2.509 122.792 120.200 0.139 0.000 2.396 133 E HA -0.243 4.127 4.350 0.032 0.000 0.200 133 E C 0.937 177.672 176.600 0.225 0.000 1.023 133 E CA 1.633 58.129 56.400 0.159 0.000 0.857 133 E CB -0.249 29.537 29.700 0.144 0.000 0.775 133 E HN 0.966 nan 8.360 nan 0.000 0.525 134 H N -0.840 118.281 119.070 0.085 0.000 2.384 134 H HA 0.062 4.637 4.556 0.030 0.000 0.300 134 H C 0.906 176.107 175.328 -0.211 0.000 1.057 134 H CA 1.184 57.191 56.048 -0.068 0.000 1.370 134 H CB 0.244 29.960 29.762 -0.077 0.000 1.417 134 H HN 0.339 nan 8.280 nan 0.000 0.527 135 H N -0.629 118.565 119.070 0.206 0.000 2.893 135 H HA 0.254 4.825 4.556 0.025 0.000 0.270 135 H C 0.245 175.660 175.328 0.144 0.000 1.095 135 H CA -0.114 56.023 56.048 0.148 0.000 1.186 135 H CB 0.708 30.547 29.762 0.128 0.000 1.562 135 H HN 0.055 nan 8.280 nan 0.000 0.536 136 L N 0.639 122.018 121.223 0.259 0.000 3.717 136 L HA -0.196 4.163 4.340 0.032 0.000 0.414 136 L C -1.001 176.002 176.870 0.223 0.000 1.228 136 L CA 0.057 55.031 54.840 0.224 0.000 0.918 136 L CB -1.625 40.551 42.059 0.195 0.000 1.865 136 L HN 0.083 nan 8.230 nan 0.000 0.922 137 V N -0.324 119.727 119.914 0.228 0.000 2.628 137 V HA 0.569 4.708 4.120 0.032 0.000 0.306 137 V C -1.703 174.490 176.094 0.165 0.000 1.045 137 V CA -1.249 61.155 62.300 0.173 0.000 0.905 137 V CB 2.093 34.004 31.823 0.146 0.000 0.997 137 V HN -0.032 nan 8.190 nan 0.000 0.436 138 P HA 0.349 nan 4.420 nan 0.000 0.276 138 P C -1.262 176.096 177.300 0.096 0.000 1.244 138 P CA -0.216 62.885 63.100 0.002 0.000 0.801 138 P CB 0.834 32.415 31.700 -0.198 0.000 1.006 139 F N -0.209 119.660 119.950 -0.134 0.000 2.507 139 F HA 0.599 5.143 4.527 0.029 0.000 0.328 139 F C -0.971 174.697 175.800 -0.221 0.000 1.136 139 F CA -1.499 56.347 58.000 -0.257 0.000 0.930 139 F CB 0.748 39.391 39.000 -0.595 0.000 1.166 139 F HN -0.050 nan 8.300 nan 0.000 0.436 140 V N 3.410 123.277 119.914 -0.079 0.000 2.713 140 V HA 0.997 5.136 4.120 0.032 0.000 0.307 140 V C 0.368 176.390 176.094 -0.120 0.000 1.052 140 V CA 0.109 62.336 62.300 -0.122 0.000 0.967 140 V CB 0.921 32.742 31.823 -0.003 0.000 1.019 140 V HN 1.288 nan 8.190 nan 0.000 0.459 141 G N 3.215 111.889 108.800 -0.210 0.000 2.450 141 G HA2 0.551 4.531 3.960 0.032 0.000 0.273 141 G HA3 0.551 4.531 3.960 0.032 0.000 0.273 141 G C -1.516 173.246 174.900 -0.231 0.000 1.221 141 G CA -0.858 44.148 45.100 -0.157 0.000 0.900 141 G HN 0.523 nan 8.290 nan 0.000 0.483 142 R N -1.190 119.193 120.500 -0.195 0.000 2.725 142 R HA 0.677 5.037 4.340 0.032 0.000 0.277 142 R C -1.476 174.593 176.300 -0.386 0.000 0.987 142 R CA -0.687 55.245 56.100 -0.280 0.000 0.901 142 R CB 2.754 32.925 30.300 -0.216 0.000 1.207 142 R HN 0.368 nan 8.270 nan 0.000 0.463 143 V N 2.696 122.340 119.914 -0.451 0.000 2.555 143 V HA 0.415 4.554 4.120 0.032 0.000 0.302 143 V C -0.653 175.129 176.094 -0.521 0.000 1.038 143 V CA -0.848 61.218 62.300 -0.389 0.000 0.887 143 V CB 1.813 33.523 31.823 -0.188 0.000 0.991 143 V HN 0.680 nan 8.190 nan 0.000 0.434 144 H N 4.841 123.950 119.070 0.066 0.000 2.589 144 H HA 0.611 5.187 4.556 0.033 0.000 0.335 144 H C -0.815 174.665 175.328 0.254 0.000 1.019 144 H CA -0.388 55.738 56.048 0.130 0.000 1.213 144 H CB 2.066 31.871 29.762 0.073 0.000 1.472 144 H HN 0.463 nan 8.280 nan 0.000 0.508 145 I N 1.553 122.319 120.570 0.327 0.000 2.603 145 I HA 0.577 4.767 4.170 0.032 0.000 0.300 145 I C 0.379 176.630 176.117 0.223 0.000 1.017 145 I CA -0.730 60.704 61.300 0.223 0.000 1.098 145 I CB 2.514 40.595 38.000 0.135 0.000 1.279 145 I HN 0.618 nan 8.210 nan 0.000 0.437 146 G N 4.357 113.097 108.800 -0.099 0.000 2.746 146 G HA2 0.686 4.666 3.960 0.032 0.000 0.297 146 G HA3 0.686 4.666 3.960 0.032 0.000 0.297 146 G C -1.969 172.742 174.900 -0.315 0.000 1.426 146 G CA -0.421 44.555 45.100 -0.206 0.000 0.989 146 G HN 0.614 nan 8.290 nan 0.000 0.520 147 Y N -0.705 119.542 120.300 -0.088 0.000 2.581 147 Y HA 0.719 5.288 4.550 0.032 0.000 0.337 147 Y C -1.556 174.445 175.900 0.168 0.000 1.108 147 Y CA -1.668 56.379 58.100 -0.088 0.000 1.033 147 Y CB 1.631 40.009 38.460 -0.137 0.000 1.318 147 Y HN 0.458 nan 8.280 nan 0.000 0.459 148 L N 5.596 127.057 121.223 0.396 0.000 2.287 148 L HA 0.440 4.799 4.340 0.032 0.000 0.280 148 L C -2.266 174.760 176.870 0.260 0.000 1.055 148 L CA -2.060 52.928 54.840 0.247 0.000 0.863 148 L CB 1.383 43.570 42.059 0.214 0.000 1.245 148 L HN 0.486 nan 8.230 nan 0.000 0.432 149 P HA -0.054 nan 4.420 nan 0.000 0.268 149 P C -0.890 176.493 177.300 0.138 0.000 1.208 149 P CA -0.087 63.184 63.100 0.285 0.000 0.777 149 P CB 0.796 32.706 31.700 0.349 0.000 0.875 150 N N 1.607 120.371 118.700 0.107 0.000 3.012 150 N HA 0.094 4.854 4.740 0.032 0.000 0.270 150 N C 0.124 175.673 175.510 0.066 0.000 1.469 150 N CA -0.465 52.623 53.050 0.064 0.000 0.928 150 N CB -0.039 38.475 38.487 0.045 0.000 1.219 150 N HN 0.216 nan 8.380 nan 0.000 0.492 151 K N -0.744 119.704 120.400 0.081 0.000 4.998 151 K HA -0.263 4.077 4.320 0.032 0.000 0.444 151 K C -0.488 176.183 176.600 0.119 0.000 0.393 151 K CA 1.577 57.918 56.287 0.090 0.000 1.908 151 K CB -0.818 31.719 32.500 0.062 0.000 0.757 151 K HN 0.510 nan 8.250 nan 0.000 0.588 152 Q N 1.046 120.907 119.800 0.101 0.000 2.296 152 Q HA 0.390 4.750 4.340 0.032 0.000 0.262 152 Q C -0.551 175.539 176.000 0.151 0.000 0.981 152 Q CA -0.233 55.632 55.803 0.103 0.000 0.905 152 Q CB 1.545 30.310 28.738 0.045 0.000 1.186 152 Q HN 0.059 nan 8.270 nan 0.000 0.399 153 V N 3.610 123.640 119.914 0.194 0.000 2.769 153 V HA 0.447 4.586 4.120 0.032 0.000 0.312 153 V C -0.231 175.994 176.094 0.218 0.000 1.058 153 V CA -0.861 61.599 62.300 0.266 0.000 0.952 153 V CB 1.976 33.959 31.823 0.267 0.000 1.019 153 V HN 0.653 nan 8.190 nan 0.000 0.445 154 L N 1.901 123.247 121.223 0.205 0.000 2.325 154 L HA 0.740 5.100 4.340 0.032 0.000 0.278 154 L C 0.669 177.671 176.870 0.220 0.000 1.023 154 L CA -0.374 54.552 54.840 0.144 0.000 0.811 154 L CB 1.624 43.663 42.059 -0.033 0.000 1.249 154 L HN 0.822 nan 8.230 nan 0.000 0.431 155 G N 2.962 111.917 108.800 0.259 0.000 2.432 155 G HA2 0.255 4.235 3.960 0.032 0.000 0.257 155 G HA3 0.255 4.235 3.960 0.032 0.000 0.257 155 G C 0.903 175.882 174.900 0.131 0.000 1.238 155 G CA -0.543 44.684 45.100 0.212 0.000 0.838 155 G HN 0.720 nan 8.290 nan 0.000 0.547 156 L N 1.626 122.899 121.223 0.083 0.000 1.963 156 L HA -0.234 4.126 4.340 0.032 0.000 0.220 156 L C 3.167 180.077 176.870 0.068 0.000 1.076 156 L CA 2.104 56.986 54.840 0.070 0.000 0.772 156 L CB -0.749 41.335 42.059 0.042 0.000 0.892 156 L HN 0.571 nan 8.230 nan 0.000 0.435 157 S N -0.364 115.375 115.700 0.066 0.000 2.372 157 S HA -0.244 4.246 4.470 0.032 0.000 0.227 157 S C 1.919 176.556 174.600 0.061 0.000 1.044 157 S CA 1.635 59.872 58.200 0.061 0.000 1.050 157 S CB -0.244 62.995 63.200 0.065 0.000 0.901 157 S HN 0.254 nan 8.310 nan 0.000 0.447 158 K N 1.101 121.546 120.400 0.076 0.000 2.032 158 K HA 0.042 4.382 4.320 0.032 0.000 0.209 158 K C 1.981 178.610 176.600 0.048 0.000 1.048 158 K CA 0.758 57.081 56.287 0.060 0.000 0.927 158 K CB -0.972 31.570 32.500 0.070 0.000 0.712 158 K HN 0.233 nan 8.250 nan 0.000 0.441 159 L N 0.609 121.867 121.223 0.057 0.000 2.012 159 L HA -0.129 4.231 4.340 0.032 0.000 0.210 159 L C 1.973 178.870 176.870 0.044 0.000 1.073 159 L CA 2.223 57.093 54.840 0.050 0.000 0.748 159 L CB -1.049 41.056 42.059 0.078 0.000 0.891 159 L HN 0.199 nan 8.230 nan 0.000 0.431 160 A N -0.771 122.076 122.820 0.044 0.000 1.978 160 A HA -0.253 4.087 4.320 0.032 0.000 0.220 160 A C 2.539 180.140 177.584 0.029 0.000 1.170 160 A CA 1.837 53.894 52.037 0.034 0.000 0.636 160 A CB -0.646 18.377 19.000 0.039 0.000 0.810 160 A HN 0.517 nan 8.150 nan 0.000 0.448 161 R N -0.469 120.049 120.500 0.031 0.000 2.090 161 R HA 0.033 4.393 4.340 0.032 0.000 0.228 161 R C 1.873 178.184 176.300 0.017 0.000 1.110 161 R CA 1.199 57.310 56.100 0.018 0.000 0.973 161 R CB -0.294 30.015 30.300 0.016 0.000 0.869 161 R HN 0.573 nan 8.270 nan 0.000 0.440 162 I N 0.258 120.854 120.570 0.043 0.000 2.286 162 I HA -0.254 3.936 4.170 0.032 0.000 0.248 162 I C 2.052 178.255 176.117 0.144 0.000 1.115 162 I CA 1.004 62.364 61.300 0.099 0.000 1.392 162 I CB -0.082 37.975 38.000 0.095 0.000 1.065 162 I HN 0.045 nan 8.210 nan 0.000 0.418 163 V N 0.617 120.573 119.914 0.070 0.000 2.358 163 V HA -0.257 3.882 4.120 0.032 0.000 0.246 163 V C 2.454 178.561 176.094 0.022 0.000 1.047 163 V CA 2.011 64.338 62.300 0.043 0.000 1.035 163 V CB -0.558 31.258 31.823 -0.011 0.000 0.658 163 V HN 0.412 nan 8.190 nan 0.000 0.452 164 E N 0.526 120.725 120.200 -0.001 0.000 2.072 164 E HA -0.184 4.186 4.350 0.032 0.000 0.191 164 E C 2.031 178.581 176.600 -0.085 0.000 0.985 164 E CA 1.469 57.848 56.400 -0.036 0.000 0.801 164 E CB -0.298 29.389 29.700 -0.022 0.000 0.750 164 E HN 0.582 nan 8.360 nan 0.000 0.452 165 I N -0.290 120.221 120.570 -0.099 0.000 2.208 165 I HA -0.297 3.893 4.170 0.032 0.000 0.245 165 I C 1.508 177.422 176.117 -0.339 0.000 1.097 165 I CA 1.366 62.519 61.300 -0.247 0.000 1.363 165 I CB -0.205 37.592 38.000 -0.339 0.000 1.051 165 I HN 0.247 nan 8.210 nan 0.000 0.413 166 Y N -0.181 120.050 120.300 -0.115 0.000 2.510 166 Y HA -0.049 4.520 4.550 0.032 0.000 0.273 166 Y C 2.744 178.557 175.900 -0.146 0.000 1.119 166 Y CA 0.686 58.712 58.100 -0.123 0.000 1.286 166 Y CB -0.121 38.294 38.460 -0.076 0.000 1.061 166 Y HN 0.161 nan 8.280 nan 0.000 0.542 167 S N 0.179 115.871 115.700 -0.013 0.000 2.406 167 S HA -0.003 4.487 4.470 0.032 0.000 0.224 167 S C 1.080 175.579 174.600 -0.169 0.000 1.030 167 S CA 0.103 58.241 58.200 -0.104 0.000 0.958 167 S CB -0.230 62.888 63.200 -0.137 0.000 0.811 167 S HN 0.216 nan 8.310 nan 0.000 0.489 168 R N 3.055 123.445 120.500 -0.183 0.000 3.710 168 R HA 0.375 4.734 4.340 0.032 0.000 0.201 168 R C -0.027 176.099 176.300 -0.290 0.000 1.641 168 R CA -0.003 55.971 56.100 -0.211 0.000 1.390 168 R CB -0.709 29.445 30.300 -0.245 0.000 1.341 168 R HN 0.674 nan 8.270 nan 0.000 0.728 169 R N -0.991 119.345 120.500 -0.273 0.000 2.829 169 R HA 0.226 4.585 4.340 0.032 0.000 0.283 169 R C -1.217 175.033 176.300 -0.083 0.000 1.013 169 R CA -1.021 54.822 56.100 -0.428 0.000 0.848 169 R CB 0.456 30.053 30.300 -1.171 0.000 1.291 169 R HN 0.058 nan 8.270 nan 0.000 0.496 170 L N 2.151 123.461 121.223 0.145 0.000 2.513 170 L HA 0.156 4.516 4.340 0.032 0.000 0.272 170 L C 0.122 177.092 176.870 0.167 0.000 1.187 170 L CA 0.271 55.233 54.840 0.203 0.000 0.895 170 L CB 0.156 42.374 42.059 0.265 0.000 1.147 170 L HN 0.539 nan 8.230 nan 0.000 0.483 171 Q N 2.494 122.408 119.800 0.190 0.000 2.683 171 Q HA 0.650 5.010 4.340 0.032 0.000 0.302 171 Q C -1.323 174.779 176.000 0.171 0.000 1.042 171 Q CA -0.733 55.191 55.803 0.202 0.000 0.773 171 Q CB 3.110 31.994 28.738 0.243 0.000 1.508 171 Q HN 0.338 nan 8.270 nan 0.000 0.459 172 V N 1.469 121.448 119.914 0.108 0.000 2.612 172 V HA 0.106 4.245 4.120 0.032 0.000 0.301 172 V C 0.986 177.081 176.094 0.001 0.000 1.059 172 V CA -0.245 62.021 62.300 -0.057 0.000 0.886 172 V CB 1.837 33.611 31.823 -0.081 0.000 1.007 172 V HN 0.771 nan 8.190 nan 0.000 0.426 173 Q N 2.294 122.020 119.800 -0.123 0.000 2.118 173 Q HA -0.299 4.060 4.340 0.032 0.000 0.211 173 Q C 1.567 177.584 176.000 0.028 0.000 0.998 173 Q CA 2.799 58.600 55.803 -0.003 0.000 0.872 173 Q CB 0.288 28.980 28.738 -0.077 0.000 0.925 173 Q HN 0.887 nan 8.270 nan 0.000 0.414 174 E N -0.132 120.061 120.200 -0.012 0.000 2.038 174 E HA -0.213 4.156 4.350 0.032 0.000 0.195 174 E C 1.861 178.462 176.600 0.002 0.000 1.000 174 E CA 1.419 57.818 56.400 -0.003 0.000 0.803 174 E CB -0.258 29.436 29.700 -0.011 0.000 0.750 174 E HN 0.256 nan 8.360 nan 0.000 0.448 175 R N 0.254 120.759 120.500 0.009 0.000 2.073 175 R HA -0.135 4.224 4.340 0.032 0.000 0.234 175 R C 2.282 178.577 176.300 -0.008 0.000 1.134 175 R CA 1.208 57.312 56.100 0.007 0.000 0.952 175 R CB -0.404 29.915 30.300 0.031 0.000 0.850 175 R HN 0.231 nan 8.270 nan 0.000 0.433 176 L N 0.962 122.205 121.223 0.032 0.000 2.079 176 L HA -0.146 4.214 4.340 0.032 0.000 0.210 176 L C 1.883 178.728 176.870 -0.042 0.000 1.081 176 L CA 2.099 56.951 54.840 0.020 0.000 0.752 176 L CB -0.778 41.347 42.059 0.110 0.000 0.896 176 L HN 0.154 nan 8.230 nan 0.000 0.433 177 T N -0.584 113.962 114.554 -0.013 0.000 2.674 177 T HA -0.231 4.138 4.350 0.032 0.000 0.265 177 T C 1.916 176.571 174.700 -0.074 0.000 1.039 177 T CA 1.841 63.925 62.100 -0.027 0.000 1.150 177 T CB -0.203 68.668 68.868 0.005 0.000 0.864 177 T HN 0.315 nan 8.240 nan 0.000 0.427 178 K N 0.720 121.077 120.400 -0.073 0.000 2.026 178 K HA -0.122 4.217 4.320 0.032 0.000 0.208 178 K C 2.557 179.055 176.600 -0.170 0.000 1.048 178 K CA 1.295 57.525 56.287 -0.094 0.000 0.929 178 K CB -0.060 32.403 32.500 -0.062 0.000 0.713 178 K HN 0.387 nan 8.250 nan 0.000 0.439 179 Q N 0.195 119.847 119.800 -0.246 0.000 2.096 179 Q HA -0.162 4.198 4.340 0.032 0.000 0.204 179 Q C 2.131 177.753 176.000 -0.630 0.000 0.982 179 Q CA 1.663 57.172 55.803 -0.490 0.000 0.850 179 Q CB -0.126 28.202 28.738 -0.682 0.000 0.901 179 Q HN 0.393 nan 8.270 nan 0.000 0.422 180 I N 0.534 120.827 120.570 -0.461 0.000 2.286 180 I HA -0.264 3.925 4.170 0.032 0.000 0.248 180 I C 2.401 178.394 176.117 -0.207 0.000 1.115 180 I CA 0.896 62.014 61.300 -0.304 0.000 1.392 180 I CB -0.411 37.497 38.000 -0.152 0.000 1.065 180 I HN 0.166 nan 8.210 nan 0.000 0.418 181 A N 0.439 123.150 122.820 -0.182 0.000 1.898 181 A HA -0.118 4.221 4.320 0.032 0.000 0.216 181 A C 2.414 179.907 177.584 -0.153 0.000 1.181 181 A CA 1.494 53.437 52.037 -0.157 0.000 0.620 181 A CB -0.829 18.089 19.000 -0.136 0.000 0.819 181 A HN 0.231 nan 8.150 nan 0.000 0.442 182 V N -0.140 119.682 119.914 -0.154 0.000 2.427 182 V HA -0.198 3.942 4.120 0.032 0.000 0.248 182 V C 3.037 179.066 176.094 -0.107 0.000 1.051 182 V CA 1.715 63.943 62.300 -0.120 0.000 1.048 182 V CB -1.179 30.580 31.823 -0.107 0.000 0.666 182 V HN 0.603 nan 8.190 nan 0.000 0.456 183 A N 0.148 122.889 122.820 -0.131 0.000 1.908 183 A HA -0.199 4.140 4.320 0.032 0.000 0.218 183 A C 2.170 179.712 177.584 -0.070 0.000 1.181 183 A CA 2.031 54.033 52.037 -0.058 0.000 0.627 183 A CB -0.550 18.445 19.000 -0.009 0.000 0.818 183 A HN 0.519 nan 8.150 nan 0.000 0.445 184 I N -0.434 120.068 120.570 -0.113 0.000 2.315 184 I HA -0.189 4.000 4.170 0.032 0.000 0.248 184 I C 2.452 178.468 176.117 -0.168 0.000 1.117 184 I CA 1.600 62.805 61.300 -0.159 0.000 1.404 184 I CB -0.616 37.267 38.000 -0.195 0.000 1.071 184 I HN 0.270 nan 8.210 nan 0.000 0.419 185 T N 0.284 114.757 114.554 -0.135 0.000 2.746 185 T HA -0.161 4.208 4.350 0.032 0.000 0.267 185 T C 1.709 176.360 174.700 -0.082 0.000 1.039 185 T CA 1.327 63.362 62.100 -0.109 0.000 1.142 185 T CB -0.245 68.570 68.868 -0.089 0.000 0.866 185 T HN 0.437 nan 8.240 nan 0.000 0.444 186 E N 1.347 121.506 120.200 -0.068 0.000 2.107 186 E HA 0.045 4.414 4.350 0.032 0.000 0.191 186 E C 2.339 178.908 176.600 -0.051 0.000 0.982 186 E CA 0.864 57.236 56.400 -0.046 0.000 0.809 186 E CB -0.160 29.523 29.700 -0.028 0.000 0.756 186 E HN 0.462 nan 8.360 nan 0.000 0.459 187 A N 0.311 123.091 122.820 -0.066 0.000 2.235 187 A HA 0.045 4.384 4.320 0.032 0.000 0.208 187 A C 1.671 179.202 177.584 -0.090 0.000 1.172 187 A CA 0.681 52.676 52.037 -0.070 0.000 0.786 187 A CB 0.030 18.988 19.000 -0.070 0.000 0.804 187 A HN 0.164 nan 8.150 nan 0.000 0.479 188 L N -3.616 117.546 121.223 -0.101 0.000 3.679 188 L HA 0.125 4.485 4.340 0.032 0.000 0.342 188 L C 0.048 176.882 176.870 -0.060 0.000 1.170 188 L CA -0.215 54.565 54.840 -0.100 0.000 1.221 188 L CB 0.289 42.234 42.059 -0.192 0.000 1.654 188 L HN 0.212 nan 8.230 nan 0.000 0.628 189 Q N 0.973 120.741 119.800 -0.053 0.000 2.439 189 Q HA -0.153 4.206 4.340 0.032 0.000 0.325 189 Q C -2.261 173.732 176.000 -0.012 0.000 1.372 189 Q CA 0.385 56.171 55.803 -0.028 0.000 0.909 189 Q CB -1.361 27.368 28.738 -0.016 0.000 1.167 189 Q HN 0.317 nan 8.270 nan 0.000 0.418 190 P HA 0.186 nan 4.420 nan 0.000 0.276 190 P C 0.071 177.400 177.300 0.047 0.000 1.261 190 P CA 0.220 63.338 63.100 0.030 0.000 0.800 190 P CB 1.016 32.733 31.700 0.028 0.000 1.066 191 A N 0.192 123.062 122.820 0.084 0.000 2.119 191 A HA 0.380 4.719 4.320 0.032 0.000 0.217 191 A C 1.080 178.732 177.584 0.114 0.000 1.153 191 A CA 1.439 53.525 52.037 0.081 0.000 0.692 191 A CB -0.988 18.058 19.000 0.077 0.000 0.799 191 A HN 0.804 nan 8.150 nan 0.000 0.458 192 G N -2.682 106.207 108.800 0.149 0.000 2.368 192 G HA2 0.511 4.491 3.960 0.032 0.000 0.293 192 G HA3 0.511 4.491 3.960 0.032 0.000 0.293 192 G C -1.515 173.364 174.900 -0.035 0.000 1.467 192 G CA 0.203 45.413 45.100 0.184 0.000 0.804 192 G HN 1.317 nan 8.290 nan 0.000 0.535 193 V N -0.791 118.842 119.914 -0.468 0.000 3.023 193 V HA 0.937 5.077 4.120 0.032 0.000 0.294 193 V C -0.443 174.905 176.094 -1.242 0.000 1.324 193 V CA 0.546 62.301 62.300 -0.908 0.000 0.979 193 V CB 1.911 33.508 31.823 -0.376 0.000 1.093 193 V HN 2.172 nan 8.190 nan 0.000 0.434 194 G N 3.620 111.525 108.800 -1.492 0.000 2.638 194 G HA2 0.720 4.700 3.960 0.032 0.000 0.302 194 G HA3 0.720 4.700 3.960 0.032 0.000 0.302 194 G C -1.762 172.886 174.900 -0.421 0.000 1.365 194 G CA -0.610 43.964 45.100 -0.878 0.000 0.987 194 G HN 1.190 nan 8.290 nan 0.000 0.495 195 V N 1.042 120.922 119.914 -0.056 0.000 2.760 195 V HA 0.696 4.836 4.120 0.032 0.000 0.309 195 V C -0.636 175.580 176.094 0.203 0.000 1.077 195 V CA -0.721 61.631 62.300 0.087 0.000 0.910 195 V CB 1.952 33.769 31.823 -0.010 0.000 1.008 195 V HN 0.646 nan 8.190 nan 0.000 0.424 196 V N 5.436 125.504 119.914 0.257 0.000 2.686 196 V HA 0.588 4.727 4.120 0.032 0.000 0.306 196 V C -0.723 175.455 176.094 0.141 0.000 1.065 196 V CA -0.362 62.067 62.300 0.215 0.000 0.894 196 V CB 2.134 34.107 31.823 0.250 0.000 1.004 196 V HN 0.725 nan 8.190 nan 0.000 0.424 197 I N 4.328 124.953 120.570 0.092 0.000 2.465 197 I HA 0.554 4.743 4.170 0.032 0.000 0.291 197 I C -0.461 175.695 176.117 0.065 0.000 1.014 197 I CA -0.514 60.810 61.300 0.039 0.000 1.093 197 I CB 2.232 40.255 38.000 0.039 0.000 1.267 197 I HN 0.780 nan 8.210 nan 0.000 0.431 198 E N 5.852 126.079 120.200 0.044 0.000 2.224 198 E HA 0.861 5.230 4.350 0.032 0.000 0.265 198 E C -1.390 175.230 176.600 0.032 0.000 0.878 198 E CA -0.972 55.464 56.400 0.060 0.000 0.759 198 E CB 2.613 32.363 29.700 0.084 0.000 1.164 198 E HN 0.621 nan 8.360 nan 0.000 0.414 199 A N 2.393 125.243 122.820 0.050 0.000 2.606 199 A HA 0.634 4.974 4.320 0.032 0.000 0.293 199 A C -0.815 176.780 177.584 0.019 0.000 1.082 199 A CA -0.810 51.239 52.037 0.019 0.000 0.685 199 A CB 2.190 21.224 19.000 0.057 0.000 1.284 199 A HN 0.484 nan 8.150 nan 0.000 0.408 200 T N 2.105 116.653 114.554 -0.010 0.000 2.795 200 T HA 0.453 4.823 4.350 0.032 0.000 0.282 200 T C -0.707 173.979 174.700 -0.023 0.000 0.980 200 T CA -0.029 62.088 62.100 0.028 0.000 1.012 200 T CB 0.075 68.961 68.868 0.030 0.000 0.936 200 T HN 0.493 nan 8.240 nan 0.000 0.457 201 H N 4.208 123.307 119.070 0.048 0.000 2.597 201 H HA 0.210 4.784 4.556 0.030 0.000 0.303 201 H C 0.721 176.064 175.328 0.025 0.000 1.057 201 H CA -0.442 55.633 56.048 0.046 0.000 1.261 201 H CB 1.302 31.032 29.762 -0.053 0.000 1.397 201 H HN 0.549 nan 8.280 nan 0.000 0.461 202 M N 2.384 122.055 119.600 0.118 0.000 2.623 202 M HA -0.124 4.375 4.480 0.032 0.000 0.258 202 M C 1.828 178.148 176.300 0.033 0.000 1.067 202 M CA 0.922 56.262 55.300 0.066 0.000 1.068 202 M CB -0.097 32.537 32.600 0.056 0.000 1.409 202 M HN 0.633 nan 8.290 nan 0.000 0.504 203 C N -1.798 117.511 119.300 0.014 0.000 2.559 203 C HA 0.359 4.838 4.460 0.032 0.000 0.300 203 C C 1.521 176.450 174.990 -0.101 0.000 1.288 203 C CA -0.435 58.514 59.018 -0.115 0.000 1.699 203 C CB -1.332 26.212 27.740 -0.326 0.000 1.819 203 C HN 0.681 nan 8.230 nan 0.000 0.600 204 M N -1.093 118.492 119.600 -0.025 0.000 2.109 204 M HA 0.167 4.667 4.480 0.032 0.000 0.372 204 M C 1.099 177.400 176.300 0.003 0.000 0.840 204 M CA 0.405 55.694 55.300 -0.018 0.000 1.128 204 M CB 0.629 33.223 32.600 -0.009 0.000 2.136 204 M HN 0.211 nan 8.290 nan 0.000 0.723 205 V N 0.938 120.861 119.914 0.015 0.000 2.256 205 V HA -0.134 4.006 4.120 0.032 0.000 0.240 205 V C 2.051 178.153 176.094 0.012 0.000 1.036 205 V CA 1.773 64.085 62.300 0.019 0.000 1.008 205 V CB -0.388 31.452 31.823 0.027 0.000 0.648 205 V HN 0.436 nan 8.190 nan 0.000 0.453 206 M N -0.929 118.677 119.600 0.011 0.000 2.171 206 M HA 0.061 4.561 4.480 0.032 0.000 0.260 206 M C 1.484 177.787 176.300 0.004 0.000 1.087 206 M CA 1.252 56.559 55.300 0.011 0.000 1.154 206 M CB -0.242 32.368 32.600 0.016 0.000 1.331 206 M HN 0.146 nan 8.290 nan 0.000 0.431 207 R N -0.239 120.256 120.500 -0.008 0.000 2.896 207 R HA 0.248 4.608 4.340 0.032 0.000 0.258 207 R C 1.301 177.591 176.300 -0.017 0.000 1.240 207 R CA 0.444 56.534 56.100 -0.017 0.000 1.109 207 R CB -0.423 29.847 30.300 -0.050 0.000 1.081 207 R HN 0.501 nan 8.270 nan 0.000 0.562 208 G N -1.083 107.707 108.800 -0.018 0.000 2.623 208 G HA2 -0.396 3.584 3.960 0.032 0.000 0.241 208 G HA3 -0.396 3.584 3.960 0.032 0.000 0.241 208 G C 0.644 175.542 174.900 -0.003 0.000 1.114 208 G CA 1.250 46.343 45.100 -0.012 0.000 0.682 208 G HN 0.717 nan 8.290 nan 0.000 0.524 209 V N -3.502 116.412 119.914 -0.001 0.000 6.957 209 V HA 0.331 4.470 4.120 0.032 0.000 0.063 209 V C -0.864 175.233 176.094 0.005 0.000 0.896 209 V CA 1.792 64.094 62.300 0.003 0.000 0.694 209 V CB -0.198 31.627 31.823 0.003 0.000 0.632 209 V HN 1.395 nan 8.190 nan 0.000 0.762 210 Q N 1.337 121.140 119.800 0.005 0.000 4.091 210 Q HA 0.317 4.676 4.340 0.032 0.000 0.152 210 Q C -1.384 174.621 176.000 0.008 0.000 0.856 210 Q CA 0.003 55.811 55.803 0.008 0.000 0.802 210 Q CB 0.708 29.451 28.738 0.008 0.000 1.506 210 Q HN 0.836 nan 8.270 nan 0.000 0.468 211 K N 2.580 122.985 120.400 0.009 0.000 3.163 211 K HA 0.299 4.639 4.320 0.032 0.000 0.186 211 K C 0.971 177.583 176.600 0.020 0.000 1.111 211 K CA -0.141 56.153 56.287 0.012 0.000 0.918 211 K CB 0.580 33.084 32.500 0.007 0.000 1.059 211 K HN 0.345 nan 8.250 nan 0.000 0.558 212 M N 0.303 119.916 119.600 0.021 0.000 2.492 212 M HA -0.058 4.442 4.480 0.032 0.000 0.262 212 M C 0.992 177.307 176.300 0.026 0.000 1.090 212 M CA 1.488 56.804 55.300 0.026 0.000 1.110 212 M CB -0.009 32.605 32.600 0.023 0.000 1.407 212 M HN 0.409 nan 8.290 nan 0.000 0.470 213 N N -0.078 118.635 118.700 0.021 0.000 2.058 213 N HA -0.121 4.639 4.740 0.032 0.000 0.191 213 N C 0.612 176.136 175.510 0.024 0.000 1.037 213 N CA 0.793 53.854 53.050 0.019 0.000 0.848 213 N CB -0.090 38.405 38.487 0.014 0.000 1.021 213 N HN 0.288 nan 8.380 nan 0.000 0.422 214 S N 0.868 116.583 115.700 0.025 0.000 2.573 214 S HA -0.021 4.468 4.470 0.032 0.000 0.297 214 S C -0.321 174.307 174.600 0.047 0.000 1.280 214 S CA 0.404 58.622 58.200 0.029 0.000 1.061 214 S CB 0.320 63.534 63.200 0.024 0.000 0.812 214 S HN 0.080 nan 8.310 nan 0.000 0.500 215 K N 2.458 122.886 120.400 0.046 0.000 2.422 215 K HA 0.505 4.844 4.320 0.032 0.000 0.251 215 K C -0.983 175.657 176.600 0.066 0.000 0.933 215 K CA -0.452 55.871 56.287 0.062 0.000 0.798 215 K CB 2.211 34.737 32.500 0.044 0.000 1.238 215 K HN 0.553 nan 8.250 nan 0.000 0.428 216 T N 1.607 116.222 114.554 0.102 0.000 2.779 216 T HA 0.488 4.858 4.350 0.032 0.000 0.280 216 T C -0.902 173.842 174.700 0.074 0.000 0.987 216 T CA -0.659 61.491 62.100 0.084 0.000 0.966 216 T CB 0.936 69.878 68.868 0.125 0.000 0.933 216 T HN 0.154 nan 8.240 nan 0.000 0.442 217 V N 4.306 124.250 119.914 0.049 0.000 2.495 217 V HA 0.730 4.870 4.120 0.032 0.000 0.298 217 V C 0.326 176.448 176.094 0.046 0.000 1.031 217 V CA -0.800 61.532 62.300 0.053 0.000 0.871 217 V CB 1.733 33.582 31.823 0.043 0.000 0.988 217 V HN 1.108 nan 8.190 nan 0.000 0.432 218 T N 0.731 115.319 114.554 0.056 0.000 2.906 218 T HA 0.904 5.273 4.350 0.032 0.000 0.295 218 T C -0.471 174.268 174.700 0.066 0.000 1.075 218 T CA -0.658 61.471 62.100 0.049 0.000 1.005 218 T CB 2.076 70.967 68.868 0.038 0.000 1.136 218 T HN 0.969 nan 8.240 nan 0.000 0.498 219 S N -0.181 115.557 115.700 0.063 0.000 2.547 219 S HA 0.722 5.212 4.470 0.032 0.000 0.270 219 S C -1.304 173.332 174.600 0.060 0.000 1.150 219 S CA -0.880 57.371 58.200 0.086 0.000 0.850 219 S CB 1.717 64.990 63.200 0.123 0.000 1.118 219 S HN 0.909 nan 8.310 nan 0.000 0.461 220 T N 3.424 118.008 114.554 0.050 0.000 2.937 220 T HA 0.566 4.935 4.350 0.032 0.000 0.297 220 T C -1.012 173.690 174.700 0.002 0.000 0.991 220 T CA -0.619 61.489 62.100 0.013 0.000 0.990 220 T CB 1.167 70.019 68.868 -0.026 0.000 0.991 220 T HN 0.655 nan 8.240 nan 0.000 0.440 221 M N 4.815 124.429 119.600 0.024 0.000 2.085 221 M HA 0.494 4.994 4.480 0.032 0.000 0.309 221 M C -1.016 175.298 176.300 0.023 0.000 0.947 221 M CA -0.424 54.900 55.300 0.041 0.000 0.918 221 M CB 1.089 33.774 32.600 0.142 0.000 1.504 221 M HN 0.431 nan 8.290 nan 0.000 0.420 222 L N 1.099 122.301 121.223 -0.034 0.000 2.322 222 L HA 0.967 5.326 4.340 0.032 0.000 0.269 222 L C 1.115 178.011 176.870 0.044 0.000 1.012 222 L CA -0.646 54.187 54.840 -0.012 0.000 0.815 222 L CB 1.625 43.648 42.059 -0.060 0.000 1.295 222 L HN 0.907 nan 8.230 nan 0.000 0.438 223 G N 0.630 109.461 108.800 0.052 0.000 2.566 223 G HA2 -0.299 3.680 3.960 0.032 0.000 0.280 223 G HA3 -0.299 3.680 3.960 0.032 0.000 0.280 223 G C 0.829 175.802 174.900 0.123 0.000 1.225 223 G CA 0.600 45.749 45.100 0.081 0.000 0.966 223 G HN 1.028 nan 8.290 nan 0.000 0.560 224 V N -2.413 117.590 119.914 0.148 0.000 2.594 224 V HA 0.033 4.172 4.120 0.032 0.000 0.253 224 V C 2.490 178.645 176.094 0.102 0.000 1.069 224 V CA 2.863 65.219 62.300 0.093 0.000 1.082 224 V CB -0.977 30.869 31.823 0.038 0.000 0.680 224 V HN 0.635 nan 8.190 nan 0.000 0.469 225 F N 0.435 120.370 119.950 -0.025 0.000 2.451 225 F HA 0.033 4.579 4.527 0.033 0.000 0.299 225 F C 2.730 178.531 175.800 0.002 0.000 1.101 225 F CA 1.768 59.754 58.000 -0.024 0.000 1.436 225 F CB -0.121 38.834 39.000 -0.075 0.000 1.074 225 F HN 0.095 nan 8.300 nan 0.000 0.553 226 R N 0.304 120.911 120.500 0.178 0.000 2.087 226 R HA -0.039 4.321 4.340 0.032 0.000 0.216 226 R C 1.885 178.223 176.300 0.064 0.000 1.114 226 R CA 0.893 57.056 56.100 0.105 0.000 1.002 226 R CB 0.043 30.387 30.300 0.075 0.000 0.903 226 R HN 0.065 nan 8.270 nan 0.000 0.445 227 E N 0.658 120.889 120.200 0.052 0.000 2.230 227 E HA -0.071 4.299 4.350 0.032 0.000 0.192 227 E C -0.244 176.364 176.600 0.013 0.000 0.987 227 E CA 0.579 56.996 56.400 0.028 0.000 0.841 227 E CB -0.078 29.636 29.700 0.024 0.000 0.783 227 E HN 0.238 nan 8.360 nan 0.000 0.481 228 D N 1.474 121.875 120.400 0.001 0.000 2.412 228 D HA 0.080 4.739 4.640 0.032 0.000 0.224 228 D C -1.584 174.697 176.300 -0.032 0.000 1.093 228 D CA -2.487 51.499 54.000 -0.023 0.000 0.850 228 D CB 1.509 42.282 40.800 -0.046 0.000 1.046 228 D HN -0.218 nan 8.370 nan 0.000 0.507 229 P HA -0.208 nan 4.420 nan 0.000 0.218 229 P C 0.993 178.276 177.300 -0.028 0.000 1.148 229 P CA 0.878 63.971 63.100 -0.011 0.000 0.822 229 P CB 0.453 32.150 31.700 -0.005 0.000 0.784 230 K N -0.302 120.073 120.400 -0.042 0.000 2.057 230 K HA -0.047 4.292 4.320 0.032 0.000 0.207 230 K C 2.257 178.805 176.600 -0.087 0.000 1.049 230 K CA 1.433 57.688 56.287 -0.053 0.000 0.931 230 K CB -1.540 30.930 32.500 -0.050 0.000 0.714 230 K HN 0.174 nan 8.250 nan 0.000 0.440 231 T N 1.113 115.582 114.554 -0.142 0.000 2.746 231 T HA -0.129 4.241 4.350 0.032 0.000 0.267 231 T C 1.982 176.522 174.700 -0.266 0.000 1.039 231 T CA 1.159 63.093 62.100 -0.276 0.000 1.142 231 T CB -0.055 68.550 68.868 -0.439 0.000 0.866 231 T HN 0.265 nan 8.240 nan 0.000 0.444 232 R N 0.823 121.236 120.500 -0.144 0.000 2.073 232 R HA -0.122 4.237 4.340 0.032 0.000 0.234 232 R C 2.321 178.669 176.300 0.080 0.000 1.134 232 R CA 1.693 57.814 56.100 0.034 0.000 0.952 232 R CB -0.126 30.218 30.300 0.074 0.000 0.850 232 R HN 0.487 nan 8.270 nan 0.000 0.433 233 E N -0.062 120.147 120.200 0.015 0.000 2.051 233 E HA -0.243 4.126 4.350 0.032 0.000 0.192 233 E C 1.894 178.494 176.600 -0.001 0.000 0.991 233 E CA 1.610 58.012 56.400 0.004 0.000 0.799 233 E CB -0.025 29.668 29.700 -0.013 0.000 0.748 233 E HN 0.426 nan 8.360 nan 0.000 0.449 234 E N 0.004 120.201 120.200 -0.007 0.000 2.106 234 E HA -0.214 4.155 4.350 0.032 0.000 0.192 234 E C 1.848 178.484 176.600 0.059 0.000 0.984 234 E CA 0.824 57.224 56.400 -0.001 0.000 0.806 234 E CB -0.127 29.557 29.700 -0.027 0.000 0.750 234 E HN 0.219 nan 8.360 nan 0.000 0.458 235 F N 1.456 121.363 119.950 -0.071 0.000 2.102 235 F HA -0.111 4.435 4.527 0.032 0.000 0.298 235 F C 1.796 177.605 175.800 0.016 0.000 1.105 235 F CA 1.378 59.385 58.000 0.011 0.000 1.239 235 F CB -0.453 38.616 39.000 0.115 0.000 0.991 235 F HN 0.010 nan 8.300 nan 0.000 0.474 236 L N -0.488 120.620 121.223 -0.192 0.000 2.191 236 L HA -0.208 4.151 4.340 0.032 0.000 0.212 236 L C 2.297 179.032 176.870 -0.225 0.000 1.103 236 L CA 1.565 56.218 54.840 -0.312 0.000 0.769 236 L CB -1.075 40.902 42.059 -0.136 0.000 0.908 236 L HN 0.211 nan 8.230 nan 0.000 0.438 237 T N -0.164 114.314 114.554 -0.128 0.000 2.732 237 T HA -0.084 4.286 4.350 0.032 0.000 0.261 237 T C 1.736 176.372 174.700 -0.106 0.000 1.040 237 T CA 0.771 62.813 62.100 -0.096 0.000 1.145 237 T CB -0.041 68.795 68.868 -0.053 0.000 0.866 237 T HN 0.023 nan 8.240 nan 0.000 0.427 238 L N 1.592 122.764 121.223 -0.083 0.000 2.450 238 L HA 0.093 4.452 4.340 0.032 0.000 0.224 238 L C 1.995 178.798 176.870 -0.112 0.000 1.149 238 L CA 1.233 56.037 54.840 -0.059 0.000 0.816 238 L CB -0.954 41.114 42.059 0.015 0.000 0.932 238 L HN 0.502 nan 8.230 nan 0.000 0.449 239 I N -5.198 115.230 120.570 -0.237 0.000 4.139 239 I HA 0.083 4.272 4.170 0.032 0.000 0.320 239 I C 2.452 178.376 176.117 -0.322 0.000 1.290 239 I CA -0.026 61.080 61.300 -0.324 0.000 1.253 239 I CB -0.192 37.468 38.000 -0.567 0.000 1.122 239 I HN -0.028 nan 8.210 nan 0.000 0.421 240 R N 1.953 122.298 120.500 -0.259 0.000 2.179 240 R HA -0.197 4.162 4.340 0.032 0.000 0.238 240 R C 1.643 177.855 176.300 -0.146 0.000 1.119 240 R CA 2.282 58.268 56.100 -0.191 0.000 0.915 240 R CB -0.467 29.753 30.300 -0.134 0.000 0.870 240 R HN 0.519 nan 8.270 nan 0.000 0.432 241 S N 0.000 115.635 115.700 -0.108 0.000 2.498 241 S HA 0.000 4.489 4.470 0.032 0.000 0.327 241 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 241 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517