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 2w80_1_H DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAPL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN GIRHIGLAAK QELE 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 80 G C 0.000 174.914 174.900 0.023 0.000 0.946 80 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 81 L N 0.734 121.940 121.223 -0.028 0.000 1.943 81 L HA -0.086 4.254 4.340 0.000 0.000 0.215 81 L C 3.153 180.128 176.870 0.174 0.000 1.074 81 L CA 2.009 56.840 54.840 -0.015 0.000 0.759 81 L CB -0.926 40.954 42.059 -0.300 0.000 0.888 81 L HN 0.266 nan 8.230 nan 0.000 0.433 82 A N -0.534 122.343 122.820 0.096 0.000 2.032 82 A HA -0.271 4.049 4.320 0.000 0.000 0.221 82 A C 2.002 179.654 177.584 0.112 0.000 1.165 82 A CA 2.124 54.231 52.037 0.116 0.000 0.645 82 A CB -0.590 18.447 19.000 0.060 0.000 0.807 82 A HN 0.472 nan 8.150 nan 0.000 0.453 83 D N -0.576 119.881 120.400 0.094 0.000 2.234 83 D HA 0.106 4.746 4.640 0.000 0.000 0.205 83 D C 2.083 178.441 176.300 0.096 0.000 0.962 83 D CA 1.063 55.107 54.000 0.073 0.000 0.855 83 D CB -0.082 40.745 40.800 0.044 0.000 0.951 83 D HN 0.358 nan 8.370 nan 0.000 0.500 84 A N 0.115 123.027 122.820 0.154 0.000 1.968 84 A HA -0.084 4.236 4.320 0.000 0.000 0.217 84 A C 1.976 179.646 177.584 0.145 0.000 1.169 84 A CA 0.722 52.855 52.037 0.159 0.000 0.638 84 A CB -0.275 18.876 19.000 0.252 0.000 0.812 84 A HN 0.204 nan 8.150 nan 0.000 0.446 85 L N -0.210 121.115 121.223 0.169 0.000 2.131 85 L HA -0.034 4.307 4.340 0.000 0.000 0.206 85 L C 2.682 179.595 176.870 0.072 0.000 1.087 85 L CA 2.431 57.353 54.840 0.138 0.000 0.767 85 L CB -0.993 41.162 42.059 0.161 0.000 0.917 85 L HN 0.645 nan 8.230 nan 0.000 0.441 86 T N -4.388 110.203 114.554 0.063 0.000 3.026 86 T HA 0.373 4.723 4.350 0.000 0.000 0.245 86 T C 0.982 175.695 174.700 0.022 0.000 1.004 86 T CA 0.303 62.421 62.100 0.030 0.000 1.069 86 T CB -0.193 68.691 68.868 0.026 0.000 1.005 86 T HN 0.105 nan 8.240 nan 0.000 0.472 87 A N 3.568 126.405 122.820 0.029 0.000 2.445 87 A HA 0.607 4.927 4.320 0.000 0.000 0.242 87 A C -2.362 175.227 177.584 0.008 0.000 1.075 87 A CA -1.102 50.943 52.037 0.013 0.000 0.777 87 A CB -0.301 18.706 19.000 0.013 0.000 1.013 87 A HN 0.364 nan 8.150 nan 0.000 0.493 88 P HA 0.262 nan 4.420 nan 0.000 0.278 88 P C -0.529 176.750 177.300 -0.035 0.000 1.266 88 P CA -0.658 62.431 63.100 -0.019 0.000 0.807 88 P CB 0.337 32.015 31.700 -0.036 0.000 1.094 89 L N -0.469 120.734 121.223 -0.033 0.000 2.704 89 L HA 0.202 4.542 4.340 0.000 0.000 0.279 89 L C 0.244 177.008 176.870 -0.176 0.000 1.147 89 L CA 0.582 55.401 54.840 -0.034 0.000 0.994 89 L CB -1.947 40.144 42.059 0.054 0.000 1.332 89 L HN 0.293 nan 8.230 nan 0.000 0.471 90 D N 2.327 122.656 120.400 -0.118 0.000 2.350 90 D HA 0.078 4.718 4.640 0.000 0.000 0.249 90 D C 0.889 177.150 176.300 -0.065 0.000 1.119 90 D CA -0.130 53.775 54.000 -0.159 0.000 0.886 90 D CB 0.680 41.439 40.800 -0.068 0.000 1.195 90 D HN 0.566 nan 8.370 nan 0.000 0.437 91 H N 1.549 120.621 119.070 0.003 0.000 2.539 91 H HA 0.152 4.708 4.556 0.000 0.000 0.269 91 H C 0.687 176.015 175.328 -0.000 0.000 0.980 91 H CA 0.115 56.164 56.048 0.003 0.000 1.152 91 H CB 0.866 30.631 29.762 0.005 0.000 1.407 91 H HN 0.207 nan 8.280 nan 0.000 0.564 92 K N 0.588 121.042 120.400 0.090 0.000 2.397 92 K HA 0.047 4.367 4.320 0.000 0.000 0.202 92 K C -0.368 176.249 176.600 0.028 0.000 1.022 92 K CA -0.152 56.165 56.287 0.050 0.000 1.141 92 K CB 0.705 33.223 32.500 0.031 0.000 0.857 92 K HN 0.188 nan 8.250 nan 0.000 0.514 93 D N 2.030 122.449 120.400 0.032 0.000 2.344 93 D HA 0.074 4.715 4.640 0.000 0.000 0.244 93 D C -0.161 176.139 176.300 0.001 0.000 1.134 93 D CA 0.088 54.095 54.000 0.012 0.000 0.930 93 D CB 0.876 41.684 40.800 0.013 0.000 1.175 93 D HN -0.109 nan 8.370 nan 0.000 0.437 94 K N 0.619 121.009 120.400 -0.017 0.000 2.349 94 K HA 0.354 4.674 4.320 0.000 0.000 0.288 94 K C 0.663 177.231 176.600 -0.053 0.000 1.058 94 K CA -0.429 55.836 56.287 -0.038 0.000 0.953 94 K CB 0.776 33.248 32.500 -0.046 0.000 0.997 94 K HN 0.367 nan 8.250 nan 0.000 0.477 95 G N 2.266 111.022 108.800 -0.073 0.000 2.664 95 G HA2 0.079 4.039 3.960 0.000 0.000 0.242 95 G HA3 0.079 4.039 3.960 0.000 0.000 0.242 95 G C -0.483 174.337 174.900 -0.134 0.000 1.225 95 G CA -0.646 44.395 45.100 -0.099 0.000 0.849 95 G HN 0.483 nan 8.290 nan 0.000 0.581 96 L N 0.215 121.360 121.223 -0.130 0.000 2.453 96 L HA 0.138 4.478 4.340 0.000 0.000 0.272 96 L C 1.640 178.474 176.870 -0.060 0.000 1.182 96 L CA 0.548 55.328 54.840 -0.100 0.000 0.858 96 L CB 0.904 42.898 42.059 -0.108 0.000 1.120 96 L HN 0.749 nan 8.230 nan 0.000 0.474 97 Q N 1.533 121.313 119.800 -0.033 0.000 2.204 97 Q HA 0.101 4.441 4.340 0.000 0.000 0.198 97 Q C 0.097 176.101 176.000 0.006 0.000 0.946 97 Q CA 0.704 56.507 55.803 -0.001 0.000 0.859 97 Q CB 0.364 29.120 28.738 0.029 0.000 0.946 97 Q HN 0.696 nan 8.270 nan 0.000 0.474 98 S N -0.120 115.578 115.700 -0.003 0.000 2.538 98 S HA 0.570 5.040 4.470 0.000 0.000 0.288 98 S C -1.667 172.923 174.600 -0.017 0.000 1.108 98 S CA -0.744 57.458 58.200 0.003 0.000 0.971 98 S CB 1.201 64.415 63.200 0.024 0.000 1.041 98 S HN 0.244 nan 8.310 nan 0.000 0.483 99 L N 4.241 125.452 121.223 -0.021 0.000 2.372 99 L HA 0.546 4.886 4.340 0.000 0.000 0.273 99 L C -0.500 176.357 176.870 -0.020 0.000 0.989 99 L CA -0.247 54.574 54.840 -0.033 0.000 0.841 99 L CB 1.833 43.861 42.059 -0.051 0.000 1.225 99 L HN 0.652 nan 8.230 nan 0.000 0.414 100 T N 5.936 120.491 114.554 0.001 0.000 2.761 100 T HA 0.373 4.723 4.350 0.000 0.000 0.296 100 T C 0.058 174.766 174.700 0.014 0.000 0.934 100 T CA -0.084 62.026 62.100 0.017 0.000 1.091 100 T CB 0.214 69.106 68.868 0.040 0.000 0.896 100 T HN 0.368 nan 8.240 nan 0.000 0.515 101 L N 4.223 125.446 121.223 -0.000 0.000 2.283 101 L HA 0.345 4.685 4.340 0.000 0.000 0.287 101 L C 1.050 177.936 176.870 0.027 0.000 1.073 101 L CA -0.268 54.572 54.840 -0.000 0.000 0.822 101 L CB 0.583 42.603 42.059 -0.065 0.000 1.186 101 L HN 0.621 nan 8.230 nan 0.000 0.436 102 D N 0.701 121.126 120.400 0.042 0.000 2.602 102 D HA -0.034 4.606 4.640 0.000 0.000 0.284 102 D C 1.385 177.709 176.300 0.040 0.000 1.065 102 D CA 0.724 54.749 54.000 0.041 0.000 0.923 102 D CB 0.632 41.461 40.800 0.049 0.000 1.373 102 D HN 0.507 nan 8.370 nan 0.000 0.492 103 Q N -0.173 119.661 119.800 0.056 0.000 2.356 103 Q HA 0.199 4.539 4.340 0.000 0.000 0.205 103 Q C 1.334 177.384 176.000 0.083 0.000 0.901 103 Q CA 0.218 56.054 55.803 0.055 0.000 0.938 103 Q CB 0.859 29.634 28.738 0.061 0.000 1.081 103 Q HN 0.066 nan 8.270 nan 0.000 0.517 104 S N -0.190 115.586 115.700 0.127 0.000 2.486 104 S HA 0.078 4.548 4.470 0.000 0.000 0.220 104 S C 0.476 175.110 174.600 0.056 0.000 1.011 104 S CA 0.178 58.531 58.200 0.255 0.000 0.921 104 S CB 0.733 64.118 63.200 0.309 0.000 0.785 104 S HN -0.017 nan 8.310 nan 0.000 0.517 105 V N 2.578 122.498 119.914 0.009 0.000 2.567 105 V HA 0.343 4.463 4.120 0.000 0.000 0.298 105 V C -0.260 175.824 176.094 -0.016 0.000 1.047 105 V CA -0.995 61.289 62.300 -0.025 0.000 0.880 105 V CB 1.832 33.653 31.823 -0.004 0.000 1.009 105 V HN 0.157 nan 8.190 nan 0.000 0.429 106 R N 2.090 122.570 120.500 -0.032 0.000 2.801 106 R HA 0.203 4.543 4.340 0.000 0.000 0.273 106 R C 1.401 177.697 176.300 -0.007 0.000 1.080 106 R CA -0.608 55.480 56.100 -0.020 0.000 1.197 106 R CB 0.358 30.641 30.300 -0.029 0.000 1.109 106 R HN 0.485 nan 8.270 nan 0.000 0.535 107 K N 1.544 121.942 120.400 -0.003 0.000 2.049 107 K HA -0.253 4.067 4.320 0.000 0.000 0.219 107 K C 0.527 177.129 176.600 0.003 0.000 1.056 107 K CA 2.144 58.432 56.287 0.002 0.000 0.946 107 K CB -0.317 32.184 32.500 0.001 0.000 0.723 107 K HN 0.581 nan 8.250 nan 0.000 0.453 108 N N 0.163 118.862 118.700 -0.001 0.000 2.200 108 N HA 0.023 4.763 4.740 0.000 0.000 0.224 108 N C -0.708 174.802 175.510 0.000 0.000 1.179 108 N CA -0.260 52.791 53.050 0.000 0.000 0.877 108 N CB 0.893 39.379 38.487 -0.001 0.000 1.072 108 N HN 0.353 nan 8.380 nan 0.000 0.519 109 E N 0.570 120.769 120.200 -0.001 0.000 2.250 109 E HA 0.331 4.681 4.350 0.000 0.000 0.269 109 E C -0.643 175.962 176.600 0.008 0.000 1.018 109 E CA -0.672 55.728 56.400 -0.000 0.000 0.873 109 E CB 1.090 30.783 29.700 -0.010 0.000 1.134 109 E HN -0.246 nan 8.360 nan 0.000 0.403 110 K N 1.779 122.188 120.400 0.015 0.000 2.221 110 K HA 0.402 4.722 4.320 0.000 0.000 0.258 110 K C -1.070 175.556 176.600 0.043 0.000 0.944 110 K CA -1.010 55.292 56.287 0.025 0.000 0.823 110 K CB 1.719 34.229 32.500 0.016 0.000 1.113 110 K HN 0.481 nan 8.250 nan 0.000 0.431 111 L N 2.328 123.588 121.223 0.061 0.000 2.319 111 L HA 0.363 4.703 4.340 0.000 0.000 0.281 111 L C -0.490 176.450 176.870 0.117 0.000 1.005 111 L CA -0.201 54.687 54.840 0.081 0.000 0.828 111 L CB 1.111 43.175 42.059 0.008 0.000 1.227 111 L HN 0.457 nan 8.230 nan 0.000 0.415 112 K N 6.192 126.668 120.400 0.128 0.000 2.263 112 K HA 0.509 4.829 4.320 0.000 0.000 0.272 112 K C -1.503 175.183 176.600 0.145 0.000 1.033 112 K CA -0.512 55.840 56.287 0.108 0.000 0.884 112 K CB 0.679 33.225 32.500 0.077 0.000 1.107 112 K HN 0.684 nan 8.250 nan 0.000 0.460 113 L N 3.186 124.490 121.223 0.134 0.000 2.317 113 L HA 0.679 5.019 4.340 0.000 0.000 0.281 113 L C -0.405 176.574 176.870 0.182 0.000 1.024 113 L CA -0.817 54.105 54.840 0.137 0.000 0.810 113 L CB 1.835 43.884 42.059 -0.016 0.000 1.240 113 L HN 0.753 nan 8.230 nan 0.000 0.427 114 A N 2.941 125.921 122.820 0.266 0.000 2.486 114 A HA 0.964 5.284 4.320 0.000 0.000 0.300 114 A C -1.172 176.590 177.584 0.298 0.000 1.048 114 A CA -0.264 51.915 52.037 0.237 0.000 0.696 114 A CB 2.024 21.111 19.000 0.146 0.000 1.278 114 A HN 0.874 nan 8.150 nan 0.000 0.405 115 A N 1.041 123.999 122.820 0.231 0.000 2.585 115 A HA 0.611 4.931 4.320 0.000 0.000 0.299 115 A C -0.176 177.452 177.584 0.074 0.000 1.047 115 A CA 0.329 52.443 52.037 0.128 0.000 0.723 115 A CB 0.597 19.626 19.000 0.048 0.000 1.275 115 A HN 2.224 nan 8.150 nan 0.000 0.408 116 Q N 0.354 120.167 119.800 0.022 0.000 2.435 116 Q HA -0.096 4.244 4.340 0.000 0.000 0.286 116 Q C 1.171 177.186 176.000 0.026 0.000 1.229 116 Q CA 2.966 58.774 55.803 0.008 0.000 0.884 116 Q CB -1.556 27.172 28.738 -0.017 0.000 1.245 116 Q HN 2.905 nan 8.270 nan 0.000 0.488 117 G N -3.302 105.520 108.800 0.036 0.000 2.141 117 G HA2 0.006 3.967 3.960 0.000 0.000 0.242 117 G HA3 0.006 3.967 3.960 0.000 0.000 0.242 117 G C 0.150 175.076 174.900 0.042 0.000 0.982 117 G CA 0.355 45.474 45.100 0.032 0.000 0.662 117 G HN 1.416 nan 8.290 nan 0.000 0.527 118 A N -0.848 122.010 122.820 0.065 0.000 2.437 118 A HA 0.992 5.312 4.320 0.000 0.000 0.288 118 A C -0.213 177.425 177.584 0.090 0.000 1.201 118 A CA 0.273 52.354 52.037 0.073 0.000 0.795 118 A CB 1.862 20.916 19.000 0.091 0.000 1.359 118 A HN 1.078 nan 8.150 nan 0.000 0.435 119 E N -0.108 120.135 120.200 0.072 0.000 2.537 119 E HA 0.479 4.829 4.350 0.000 0.000 0.301 119 E C -1.762 174.842 176.600 0.006 0.000 0.990 119 E CA -0.413 56.022 56.400 0.057 0.000 0.828 119 E CB 1.389 31.112 29.700 0.038 0.000 1.243 119 E HN 0.657 nan 8.360 nan 0.000 0.414 120 K N 1.751 122.141 120.400 -0.017 0.000 2.556 120 K HA 0.507 4.827 4.320 0.000 0.000 0.274 120 K C -1.728 174.729 176.600 -0.237 0.000 0.966 120 K CA -0.534 55.648 56.287 -0.174 0.000 0.865 120 K CB 2.386 34.719 32.500 -0.279 0.000 1.444 120 K HN 0.423 nan 8.250 nan 0.000 0.433 121 T N 2.264 116.580 114.554 -0.398 0.000 2.807 121 T HA 0.535 4.886 4.350 0.000 0.000 0.279 121 T C -1.535 172.862 174.700 -0.505 0.000 0.993 121 T CA -0.429 61.499 62.100 -0.287 0.000 0.970 121 T CB 0.350 69.138 68.868 -0.134 0.000 0.950 121 T HN 0.331 nan 8.240 nan 0.000 0.441 122 Y N -0.116 120.142 120.300 -0.070 0.000 2.536 122 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 122 Y C 0.640 176.507 175.900 -0.055 0.000 1.000 122 Y CA -1.196 56.863 58.100 -0.068 0.000 1.051 122 Y CB 2.224 40.624 38.460 -0.100 0.000 1.259 122 Y HN 0.964 nan 8.280 nan 0.000 0.468 123 G N 2.434 111.298 108.800 0.107 0.000 2.730 123 G HA2 -0.172 3.788 3.960 0.000 0.000 0.644 123 G HA3 -0.172 3.788 3.960 0.000 0.000 0.644 123 G C -1.442 173.511 174.900 0.088 0.000 1.168 123 G CA -1.037 44.128 45.100 0.109 0.000 1.240 123 G HN 0.764 nan 8.290 nan 0.000 0.551 124 N N 1.074 119.804 118.700 0.050 0.000 2.401 124 N HA 0.481 5.221 4.740 0.000 0.000 0.255 124 N C 1.352 176.887 175.510 0.041 0.000 1.110 124 N CA 1.405 54.478 53.050 0.038 0.000 0.949 124 N CB 0.884 39.385 38.487 0.023 0.000 1.110 124 N HN 1.907 nan 8.380 nan 0.000 0.490 125 G N 2.946 111.772 108.800 0.044 0.000 2.179 125 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 125 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 125 G C -0.444 174.490 174.900 0.056 0.000 0.990 125 G CA -0.227 44.900 45.100 0.045 0.000 0.646 125 G HN 0.617 nan 8.290 nan 0.000 0.517 126 D N 0.794 121.240 120.400 0.076 0.000 2.302 126 D HA 0.520 5.160 4.640 0.000 0.000 0.248 126 D C 0.492 176.859 176.300 0.111 0.000 1.094 126 D CA 0.557 54.629 54.000 0.121 0.000 0.897 126 D CB 1.553 42.482 40.800 0.216 0.000 1.200 126 D HN 0.192 nan 8.370 nan 0.000 0.429 127 S N 1.727 117.497 115.700 0.117 0.000 2.537 127 S HA 0.404 4.874 4.470 0.000 0.000 0.275 127 S C -0.668 173.992 174.600 0.100 0.000 1.272 127 S CA -0.831 57.416 58.200 0.079 0.000 1.050 127 S CB 0.348 63.590 63.200 0.069 0.000 0.961 127 S HN 0.344 nan 8.310 nan 0.000 0.496 128 L N 5.397 126.615 121.223 -0.009 0.000 2.296 128 L HA 0.467 4.807 4.340 0.000 0.000 0.286 128 L C 0.260 177.129 176.870 -0.001 0.000 1.023 128 L CA -0.021 54.781 54.840 -0.063 0.000 0.812 128 L CB 1.015 42.938 42.059 -0.227 0.000 1.223 128 L HN 0.840 nan 8.230 nan 0.000 0.421 129 N N 3.383 122.108 118.700 0.042 0.000 2.971 129 N HA 0.025 4.765 4.740 0.000 0.000 0.294 129 N C -0.268 175.263 175.510 0.035 0.000 1.210 129 N CA -0.081 52.995 53.050 0.044 0.000 1.157 129 N CB 0.099 38.622 38.487 0.061 0.000 1.450 129 N HN 0.859 nan 8.380 nan 0.000 0.527 130 T N -1.192 113.369 114.554 0.011 0.000 2.766 130 T HA 0.395 4.746 4.350 0.000 0.000 0.295 130 T C 1.395 176.094 174.700 -0.001 0.000 1.024 130 T CA 0.206 62.308 62.100 0.002 0.000 1.018 130 T CB 1.468 70.319 68.868 -0.029 0.000 1.002 130 T HN 0.469 nan 8.240 nan 0.000 0.532 131 G N 0.781 109.571 108.800 -0.016 0.000 2.284 131 G HA2 -0.242 3.718 3.960 0.000 0.000 0.230 131 G HA3 -0.242 3.718 3.960 0.000 0.000 0.230 131 G C 0.944 175.839 174.900 -0.008 0.000 1.021 131 G CA 0.241 45.330 45.100 -0.019 0.000 0.619 131 G HN 0.671 nan 8.290 nan 0.000 0.510 132 K N 0.438 120.845 120.400 0.011 0.000 2.444 132 K HA 0.380 4.700 4.320 0.000 0.000 0.193 132 K C 1.152 177.760 176.600 0.014 0.000 1.024 132 K CA 0.216 56.514 56.287 0.019 0.000 1.077 132 K CB 0.226 32.752 32.500 0.044 0.000 0.833 132 K HN 0.491 nan 8.250 nan 0.000 0.517 133 L N 1.046 122.270 121.223 0.003 0.000 2.352 133 L HA 0.293 4.633 4.340 0.000 0.000 0.269 133 L C 0.272 177.103 176.870 -0.066 0.000 1.034 133 L CA -0.870 53.957 54.840 -0.021 0.000 0.806 133 L CB 1.096 43.150 42.059 -0.008 0.000 1.244 133 L HN -0.193 nan 8.230 nan 0.000 0.447 134 K N 1.351 121.695 120.400 -0.094 0.000 2.298 134 K HA 0.164 4.484 4.320 0.000 0.000 0.280 134 K C -0.587 175.910 176.600 -0.172 0.000 1.032 134 K CA -0.428 55.789 56.287 -0.117 0.000 0.958 134 K CB 0.488 32.918 32.500 -0.116 0.000 0.978 134 K HN 0.383 nan 8.250 nan 0.000 0.472 135 N N 2.054 120.660 118.700 -0.158 0.000 2.482 135 N HA 0.004 4.744 4.740 0.000 0.000 0.260 135 N C -0.740 174.612 175.510 -0.264 0.000 1.236 135 N CA 0.264 53.197 53.050 -0.195 0.000 0.938 135 N CB 0.462 38.875 38.487 -0.123 0.000 1.128 135 N HN 0.501 nan 8.380 nan 0.000 0.448 136 D N -0.449 119.717 120.400 -0.389 0.000 2.911 136 D HA -0.194 4.447 4.640 0.000 0.000 0.227 136 D C -0.752 175.214 176.300 -0.557 0.000 1.164 136 D CA 1.270 55.018 54.000 -0.421 0.000 0.782 136 D CB -0.739 40.014 40.800 -0.079 0.000 1.094 136 D HN 0.551 nan 8.370 nan 0.000 0.425 137 K N -1.036 118.895 120.400 -0.782 0.000 2.512 137 K HA 0.560 4.880 4.320 0.000 0.000 0.263 137 K C -0.547 175.730 176.600 -0.538 0.000 0.966 137 K CA -0.910 55.074 56.287 -0.505 0.000 0.851 137 K CB 2.592 34.932 32.500 -0.268 0.000 1.395 137 K HN -0.211 nan 8.250 nan 0.000 0.440 138 V N 2.264 121.995 119.914 -0.304 0.000 2.389 138 V HA 0.116 4.236 4.120 0.000 0.000 0.264 138 V C -0.172 175.800 176.094 -0.204 0.000 1.049 138 V CA -0.214 61.928 62.300 -0.263 0.000 0.932 138 V CB 0.891 32.567 31.823 -0.245 0.000 1.011 138 V HN 0.671 nan 8.190 nan 0.000 0.475 139 S N 6.104 121.693 115.700 -0.186 0.000 2.565 139 S HA 0.568 5.038 4.470 0.000 0.000 0.274 139 S C 0.038 174.546 174.600 -0.153 0.000 1.309 139 S CA -0.643 57.456 58.200 -0.169 0.000 1.043 139 S CB 0.684 63.836 63.200 -0.079 0.000 0.939 139 S HN 0.682 nan 8.310 nan 0.000 0.504 140 R N 1.557 121.895 120.500 -0.270 0.000 2.534 140 R HA 0.607 4.947 4.340 0.000 0.000 0.301 140 R C -1.398 174.708 176.300 -0.323 0.000 0.961 140 R CA -0.376 55.633 56.100 -0.152 0.000 0.871 140 R CB 1.269 31.524 30.300 -0.074 0.000 1.170 140 R HN 0.470 nan 8.270 nan 0.000 0.446 141 F N 0.040 120.074 119.950 0.140 0.000 2.603 141 F HA 0.332 4.859 4.527 0.000 0.000 0.317 141 F C 0.081 176.023 175.800 0.236 0.000 1.066 141 F CA -1.014 57.102 58.000 0.193 0.000 0.941 141 F CB 1.779 40.944 39.000 0.275 0.000 1.291 141 F HN 0.264 nan 8.300 nan 0.000 0.472 142 D N 1.574 122.210 120.400 0.392 0.000 2.210 142 D HA 0.364 5.004 4.640 0.000 0.000 0.249 142 D C -0.883 175.622 176.300 0.343 0.000 1.062 142 D CA 0.140 54.308 54.000 0.280 0.000 0.891 142 D CB 1.528 42.417 40.800 0.148 0.000 1.186 142 D HN 0.336 nan 8.370 nan 0.000 0.432 143 F N 0.259 120.326 119.950 0.194 0.000 2.576 143 F HA 0.688 5.215 4.527 0.000 0.000 0.313 143 F C -1.495 174.377 175.800 0.120 0.000 1.078 143 F CA -1.083 57.007 58.000 0.151 0.000 0.921 143 F CB 1.165 40.283 39.000 0.197 0.000 1.232 143 F HN 0.140 nan 8.300 nan 0.000 0.459 144 I N 3.906 124.616 120.570 0.233 0.000 2.478 144 I HA 0.430 4.600 4.170 0.000 0.000 0.287 144 I C -0.796 175.478 176.117 0.262 0.000 1.042 144 I CA -0.797 60.574 61.300 0.120 0.000 1.067 144 I CB 2.128 40.153 38.000 0.041 0.000 1.233 144 I HN 0.757 nan 8.210 nan 0.000 0.431 145 R N 6.254 126.918 120.500 0.273 0.000 2.294 145 R HA 0.571 4.911 4.340 0.000 0.000 0.319 145 R C -1.118 175.235 176.300 0.089 0.000 0.984 145 R CA -0.291 55.918 56.100 0.181 0.000 0.861 145 R CB 1.203 31.607 30.300 0.173 0.000 1.104 145 R HN 0.650 nan 8.270 nan 0.000 0.451 146 Q N 3.890 123.724 119.800 0.056 0.000 2.456 146 Q HA 0.486 4.826 4.340 0.000 0.000 0.283 146 Q C -1.021 174.991 176.000 0.019 0.000 1.084 146 Q CA -0.998 54.826 55.803 0.034 0.000 0.801 146 Q CB 2.786 31.543 28.738 0.031 0.000 1.434 146 Q HN 0.633 nan 8.270 nan 0.000 0.419 147 I N -2.380 118.198 120.570 0.013 0.000 2.785 147 I HA 0.557 4.727 4.170 0.000 0.000 0.302 147 I C -0.696 175.424 176.117 0.006 0.000 1.069 147 I CA -1.015 60.289 61.300 0.006 0.000 1.045 147 I CB 2.128 40.129 38.000 0.002 0.000 1.236 147 I HN 0.508 nan 8.210 nan 0.000 0.429 148 E N 3.710 123.912 120.200 0.003 0.000 2.046 148 E HA 0.465 4.815 4.350 0.000 0.000 0.279 148 E C -1.510 175.090 176.600 0.000 0.000 0.989 148 E CA -0.567 55.835 56.400 0.002 0.000 0.798 148 E CB 1.127 30.827 29.700 0.001 0.000 1.086 148 E HN 0.562 nan 8.360 nan 0.000 0.399 149 V N 6.654 126.568 119.914 0.001 0.000 2.328 149 V HA 0.190 4.310 4.120 0.000 0.000 0.278 149 V C 0.242 176.335 176.094 -0.001 0.000 1.021 149 V CA -0.552 61.747 62.300 -0.002 0.000 0.838 149 V CB 0.673 32.494 31.823 -0.003 0.000 0.999 149 V HN 0.953 nan 8.190 nan 0.000 0.447 150 D N 4.793 125.192 120.400 -0.002 0.000 3.685 150 D HA -0.223 4.417 4.640 0.000 0.000 0.152 150 D C 1.232 177.532 176.300 -0.001 0.000 0.966 150 D CA 1.722 55.721 54.000 -0.002 0.000 1.085 150 D CB -0.889 39.910 40.800 -0.001 0.000 0.521 150 D HN 0.835 nan 8.370 nan 0.000 0.543 151 G N 0.158 108.958 108.800 0.000 0.000 3.805 151 G HA2 0.328 4.288 3.960 0.000 0.000 0.290 151 G HA3 0.328 4.288 3.960 0.000 0.000 0.290 151 G C -0.101 174.800 174.900 0.002 0.000 1.077 151 G CA 0.073 45.173 45.100 0.000 0.000 0.852 151 G HN 0.140 nan 8.290 nan 0.000 0.531 152 Q N 0.375 120.177 119.800 0.003 0.000 2.337 152 Q HA 0.640 4.981 4.340 0.000 0.000 0.266 152 Q C -0.818 175.185 176.000 0.006 0.000 1.023 152 Q CA -0.546 55.261 55.803 0.006 0.000 0.829 152 Q CB 1.902 30.644 28.738 0.008 0.000 1.306 152 Q HN 0.172 nan 8.270 nan 0.000 0.449 153 L N 4.122 125.350 121.223 0.008 0.000 2.282 153 L HA 0.569 4.909 4.340 0.000 0.000 0.288 153 L C -0.328 176.550 176.870 0.013 0.000 1.033 153 L CA -0.386 54.460 54.840 0.009 0.000 0.807 153 L CB 1.088 43.152 42.059 0.009 0.000 1.209 153 L HN 0.513 nan 8.230 nan 0.000 0.423 154 I N 2.034 122.613 120.570 0.015 0.000 2.404 154 I HA 0.229 4.399 4.170 0.000 0.000 0.293 154 I C 0.071 176.201 176.117 0.022 0.000 0.992 154 I CA -0.447 60.864 61.300 0.019 0.000 1.149 154 I CB 2.093 40.103 38.000 0.018 0.000 1.315 154 I HN 0.488 nan 8.210 nan 0.000 0.446 155 T N 7.027 121.595 114.554 0.024 0.000 2.737 155 T HA 0.277 4.627 4.350 0.000 0.000 0.296 155 T C 1.220 175.936 174.700 0.027 0.000 0.922 155 T CA -0.027 62.088 62.100 0.024 0.000 1.079 155 T CB 0.500 69.377 68.868 0.015 0.000 0.892 155 T HN 0.410 nan 8.240 nan 0.000 0.514 156 L N 2.502 123.745 121.223 0.034 0.000 2.357 156 L HA 0.349 4.689 4.340 0.000 0.000 0.211 156 L C 1.165 178.061 176.870 0.044 0.000 1.075 156 L CA 0.387 55.246 54.840 0.032 0.000 0.830 156 L CB 0.268 42.341 42.059 0.023 0.000 0.996 156 L HN 0.668 nan 8.230 nan 0.000 0.467 157 E N -0.386 119.855 120.200 0.069 0.000 2.388 157 E HA 0.429 4.779 4.350 0.000 0.000 0.280 157 E C -1.360 175.254 176.600 0.023 0.000 1.019 157 E CA -0.640 55.814 56.400 0.090 0.000 0.806 157 E CB 2.074 31.876 29.700 0.170 0.000 1.246 157 E HN -0.051 nan 8.360 nan 0.000 0.443 158 S N 1.106 116.703 115.700 -0.172 0.000 2.607 158 S HA 0.979 5.449 4.470 0.000 0.000 0.273 158 S C 0.199 174.372 174.600 -0.711 0.000 1.148 158 S CA 0.036 57.870 58.200 -0.609 0.000 0.833 158 S CB 1.742 64.761 63.200 -0.301 0.000 1.130 158 S HN 1.426 nan 8.310 nan 0.000 0.470 159 G N 0.762 108.961 108.800 -1.002 0.000 2.384 159 G HA2 0.258 4.218 3.960 0.000 0.000 0.150 159 G HA3 0.258 4.218 3.960 0.000 0.000 0.150 159 G C -1.781 173.050 174.900 -0.116 0.000 1.269 159 G CA -0.329 44.549 45.100 -0.370 0.000 1.094 159 G HN 0.959 nan 8.290 nan 0.000 0.467 160 E N -0.398 120.045 120.200 0.405 0.000 2.187 160 E HA 0.605 4.955 4.350 0.000 0.000 0.268 160 E C -1.634 175.390 176.600 0.706 0.000 0.896 160 E CA -0.816 55.898 56.400 0.523 0.000 0.766 160 E CB 1.527 31.410 29.700 0.305 0.000 1.142 160 E HN 0.358 nan 8.360 nan 0.000 0.408 161 F N 3.571 123.784 119.950 0.438 0.000 2.415 161 F HA 0.316 4.843 4.527 0.000 0.000 0.348 161 F C -0.564 175.280 175.800 0.073 0.000 1.119 161 F CA -0.314 57.703 58.000 0.029 0.000 1.069 161 F CB 1.119 40.105 39.000 -0.024 0.000 1.124 161 F HN 0.430 nan 8.300 nan 0.000 0.472 162 Q N 4.303 123.775 119.800 -0.548 0.000 2.309 162 Q HA 0.701 5.041 4.340 0.000 0.000 0.264 162 Q C -1.471 174.167 176.000 -0.604 0.000 1.008 162 Q CA -1.091 54.499 55.803 -0.355 0.000 0.853 162 Q CB 2.866 31.561 28.738 -0.071 0.000 1.314 162 Q HN 0.482 nan 8.270 nan 0.000 0.448 163 V N 2.566 122.279 119.914 -0.336 0.000 2.525 163 V HA 0.270 4.390 4.120 0.000 0.000 0.299 163 V C -1.548 174.443 176.094 -0.172 0.000 1.034 163 V CA -0.836 61.304 62.300 -0.265 0.000 0.863 163 V CB 1.136 32.869 31.823 -0.151 0.000 0.999 163 V HN 0.670 nan 8.190 nan 0.000 0.423 164 Y N 4.957 125.103 120.300 -0.257 0.000 2.328 164 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 164 Y C 0.088 175.904 175.900 -0.140 0.000 1.008 164 Y CA -0.389 57.564 58.100 -0.245 0.000 1.129 164 Y CB 1.224 39.497 38.460 -0.312 0.000 1.185 164 Y HN 0.609 nan 8.280 nan 0.000 0.476 165 K N 5.581 125.787 120.400 -0.323 0.000 2.207 165 K HA 0.480 4.800 4.320 0.000 0.000 0.255 165 K C -1.102 175.393 176.600 -0.176 0.000 0.941 165 K CA -0.453 55.724 56.287 -0.183 0.000 0.825 165 K CB 1.370 33.761 32.500 -0.182 0.000 1.119 165 K HN 0.881 nan 8.250 nan 0.000 0.430 166 Q N 0.578 120.343 119.800 -0.058 0.000 3.146 166 Q HA 0.288 4.628 4.340 0.000 0.000 0.318 166 Q C 0.429 176.376 176.000 -0.089 0.000 0.992 166 Q CA -0.818 54.972 55.803 -0.020 0.000 0.809 166 Q CB 1.699 30.494 28.738 0.095 0.000 1.490 166 Q HN 0.625 nan 8.270 nan 0.000 0.493 167 S N -0.272 115.365 115.700 -0.106 0.000 2.425 167 S HA 0.001 4.471 4.470 0.000 0.000 0.225 167 S C 0.690 174.945 174.600 -0.575 0.000 1.024 167 S CA 0.721 58.711 58.200 -0.349 0.000 0.951 167 S CB 0.042 62.983 63.200 -0.433 0.000 0.796 167 S HN 0.418 nan 8.310 nan 0.000 0.498 168 H N -0.160 118.909 119.070 -0.001 0.000 3.230 168 H HA 0.366 4.922 4.556 0.000 0.000 0.259 168 H C 0.063 175.309 175.328 -0.137 0.000 1.195 168 H CA 0.202 56.247 56.048 -0.005 0.000 1.112 168 H CB 0.486 30.301 29.762 0.089 0.000 1.638 168 H HN 0.374 nan 8.280 nan 0.000 0.624 169 S N 0.503 116.108 115.700 -0.157 0.000 2.656 169 S HA 0.857 5.327 4.470 0.000 0.000 0.273 169 S C -1.082 173.353 174.600 -0.275 0.000 1.168 169 S CA -0.371 57.532 58.200 -0.496 0.000 0.817 169 S CB 3.103 65.805 63.200 -0.831 0.000 1.146 169 S HN 0.372 nan 8.310 nan 0.000 0.475 170 A N 0.109 122.745 122.820 -0.306 0.000 2.581 170 A HA 0.630 4.951 4.320 0.000 0.000 0.294 170 A C -1.766 175.754 177.584 -0.106 0.000 1.035 170 A CA -0.606 51.361 52.037 -0.118 0.000 0.684 170 A CB 0.399 19.337 19.000 -0.104 0.000 1.282 170 A HN 2.092 nan 8.150 nan 0.000 0.417 171 L N -0.885 120.335 121.223 -0.005 0.000 2.376 171 L HA 1.028 5.368 4.340 0.000 0.000 0.258 171 L C -0.007 176.844 176.870 -0.032 0.000 1.013 171 L CA -0.219 54.620 54.840 -0.001 0.000 0.822 171 L CB 1.853 43.942 42.059 0.049 0.000 1.388 171 L HN 1.147 nan 8.230 nan 0.000 0.413 172 T N -0.995 113.496 114.554 -0.106 0.000 2.940 172 T HA 0.979 5.329 4.350 0.000 0.000 0.288 172 T C -0.238 174.276 174.700 -0.310 0.000 1.033 172 T CA -0.060 61.831 62.100 -0.349 0.000 1.033 172 T CB 1.686 70.322 68.868 -0.387 0.000 1.079 172 T HN 1.339 nan 8.240 nan 0.000 0.496 173 A N 1.066 123.548 122.820 -0.564 0.000 2.569 173 A HA 0.836 5.156 4.320 0.000 0.000 0.290 173 A C -1.710 175.421 177.584 -0.756 0.000 1.136 173 A CA -1.020 50.735 52.037 -0.471 0.000 0.710 173 A CB 1.270 20.166 19.000 -0.174 0.000 1.303 173 A HN 0.749 nan 8.150 nan 0.000 0.413 174 F N 0.083 119.812 119.950 -0.367 0.000 2.518 174 F HA 0.544 5.071 4.527 0.000 0.000 0.323 174 F C 0.129 175.899 175.800 -0.049 0.000 1.129 174 F CA -0.295 57.608 58.000 -0.161 0.000 0.920 174 F CB 2.585 41.467 39.000 -0.197 0.000 1.160 174 F HN 0.532 nan 8.300 nan 0.000 0.440 175 Q N 2.789 122.846 119.800 0.430 0.000 2.466 175 Q HA 0.330 4.671 4.340 0.000 0.000 0.242 175 Q C -0.781 175.512 176.000 0.487 0.000 1.046 175 Q CA -0.287 55.809 55.803 0.488 0.000 0.841 175 Q CB 0.919 29.932 28.738 0.459 0.000 1.193 175 Q HN 0.618 nan 8.270 nan 0.000 0.508 176 T N 4.229 119.021 114.554 0.397 0.000 2.834 176 T HA 0.121 4.471 4.350 0.000 0.000 0.298 176 T C 0.550 175.364 174.700 0.189 0.000 0.966 176 T CA -0.291 61.999 62.100 0.317 0.000 1.141 176 T CB 0.677 69.684 68.868 0.230 0.000 0.905 176 T HN 0.523 nan 8.240 nan 0.000 0.535 177 E N 2.063 122.330 120.200 0.111 0.000 2.372 177 E HA 0.119 4.469 4.350 0.000 0.000 0.201 177 E C 0.359 176.979 176.600 0.033 0.000 0.938 177 E CA 0.510 56.947 56.400 0.061 0.000 0.944 177 E CB 0.654 30.373 29.700 0.030 0.000 0.937 177 E HN 0.658 nan 8.360 nan 0.000 0.495 178 Q N 0.450 120.259 119.800 0.014 0.000 2.345 178 Q HA 0.543 4.883 4.340 0.000 0.000 0.275 178 Q C -0.650 175.362 176.000 0.020 0.000 1.063 178 Q CA -0.449 55.358 55.803 0.007 0.000 0.819 178 Q CB 3.063 31.790 28.738 -0.019 0.000 1.356 178 Q HN 0.077 nan 8.270 nan 0.000 0.418 179 I N -2.070 118.515 120.570 0.026 0.000 2.892 179 I HA 0.495 4.665 4.170 0.000 0.000 0.306 179 I C -0.563 175.569 176.117 0.025 0.000 1.078 179 I CA -1.172 60.146 61.300 0.031 0.000 1.032 179 I CB 2.096 40.118 38.000 0.036 0.000 1.229 179 I HN 0.580 nan 8.210 nan 0.000 0.435 180 Q N 2.605 122.421 119.800 0.027 0.000 2.300 180 Q HA 0.011 4.351 4.340 0.000 0.000 0.280 180 Q C -0.385 175.635 176.000 0.032 0.000 1.033 180 Q CA 0.148 55.969 55.803 0.030 0.000 0.903 180 Q CB 0.613 29.369 28.738 0.030 0.000 1.195 180 Q HN 0.757 nan 8.270 nan 0.000 0.386 181 D N 1.104 121.529 120.400 0.041 0.000 2.443 181 D HA -0.095 4.545 4.640 0.000 0.000 0.234 181 D C 0.866 177.191 176.300 0.042 0.000 1.172 181 D CA 0.927 54.954 54.000 0.044 0.000 0.878 181 D CB 0.840 41.676 40.800 0.060 0.000 1.204 181 D HN 0.613 nan 8.370 nan 0.000 0.453 182 S N 1.709 117.430 115.700 0.034 0.000 2.436 182 S HA -0.087 4.383 4.470 0.000 0.000 0.228 182 S C 1.199 175.814 174.600 0.025 0.000 1.014 182 S CA 0.479 58.694 58.200 0.025 0.000 0.950 182 S CB -0.024 63.187 63.200 0.019 0.000 0.784 182 S HN 0.548 nan 8.310 nan 0.000 0.504 183 E N 0.170 120.397 120.200 0.045 0.000 2.389 183 E HA 0.189 4.539 4.350 0.000 0.000 0.199 183 E C 0.016 176.653 176.600 0.062 0.000 0.978 183 E CA 0.377 56.805 56.400 0.046 0.000 0.912 183 E CB 0.137 29.873 29.700 0.060 0.000 0.907 183 E HN 0.570 nan 8.360 nan 0.000 0.494 184 H N 0.528 119.598 119.070 0.001 0.000 2.856 184 H HA 0.199 4.755 4.556 0.000 0.000 0.355 184 H C -0.947 174.381 175.328 0.001 0.000 1.079 184 H CA -0.545 55.504 56.048 0.001 0.000 1.240 184 H CB 1.716 31.479 29.762 0.001 0.000 1.701 184 H HN -0.113 nan 8.280 nan 0.000 0.527 185 S N 2.576 118.306 115.700 0.049 0.000 2.400 185 S HA 0.467 4.937 4.470 0.000 0.000 0.295 185 S C 1.057 175.814 174.600 0.262 0.000 1.113 185 S CA 0.345 58.609 58.200 0.106 0.000 1.064 185 S CB 0.417 63.612 63.200 -0.009 0.000 0.990 185 S HN 0.968 nan 8.310 nan 0.000 0.502 186 G N 2.171 111.088 108.800 0.194 0.000 2.370 186 G HA2 -0.110 3.850 3.960 0.000 0.000 0.174 186 G HA3 -0.110 3.850 3.960 0.000 0.000 0.174 186 G C -0.286 174.642 174.900 0.046 0.000 1.002 186 G CA -0.313 44.861 45.100 0.123 0.000 0.730 186 G HN 0.828 nan 8.290 nan 0.000 0.497 187 K N 1.033 121.473 120.400 0.066 0.000 2.376 187 K HA 0.709 5.029 4.320 0.000 0.000 0.257 187 K C -0.098 176.517 176.600 0.026 0.000 0.939 187 K CA -0.950 55.342 56.287 0.008 0.000 0.809 187 K CB 0.708 33.194 32.500 -0.023 0.000 1.121 187 K HN 0.007 nan 8.250 nan 0.000 0.425 188 M N 2.983 122.588 119.600 0.008 0.000 2.409 188 M HA 0.413 4.893 4.480 0.000 0.000 0.329 188 M C -0.491 175.813 176.300 0.008 0.000 1.180 188 M CA -1.005 54.301 55.300 0.009 0.000 1.053 188 M CB 1.488 34.088 32.600 -0.000 0.000 1.586 188 M HN 0.297 nan 8.290 nan 0.000 0.461 189 V N 1.236 121.157 119.914 0.012 0.000 2.709 189 V HA 0.564 4.685 4.120 0.000 0.000 0.308 189 V C -0.267 175.836 176.094 0.014 0.000 1.062 189 V CA -1.229 61.078 62.300 0.012 0.000 0.901 189 V CB 2.087 33.920 31.823 0.016 0.000 1.003 189 V HN 0.985 nan 8.190 nan 0.000 0.425 190 A N 5.005 127.832 122.820 0.012 0.000 2.473 190 A HA 0.470 4.790 4.320 0.000 0.000 0.282 190 A C 0.036 177.634 177.584 0.023 0.000 1.163 190 A CA 0.366 52.413 52.037 0.016 0.000 0.827 190 A CB -0.278 18.730 19.000 0.013 0.000 1.098 190 A HN 0.697 nan 8.150 nan 0.000 0.515 191 K N 3.018 123.437 120.400 0.031 0.000 2.535 191 K HA 0.372 4.692 4.320 0.000 0.000 0.250 191 K C -0.927 175.707 176.600 0.057 0.000 0.948 191 K CA -0.569 55.741 56.287 0.038 0.000 0.796 191 K CB 1.252 33.773 32.500 0.035 0.000 1.216 191 K HN 0.775 nan 8.250 nan 0.000 0.432 192 R N 3.467 124.003 120.500 0.060 0.000 2.229 192 R HA 0.271 4.611 4.340 0.000 0.000 0.332 192 R C -0.622 175.734 176.300 0.093 0.000 0.989 192 R CA -0.508 55.643 56.100 0.085 0.000 0.842 192 R CB 1.617 31.962 30.300 0.075 0.000 1.119 192 R HN 0.568 nan 8.270 nan 0.000 0.456 193 Q N 2.091 121.970 119.800 0.131 0.000 2.421 193 Q HA 0.442 4.782 4.340 0.000 0.000 0.280 193 Q C -1.568 174.567 176.000 0.225 0.000 1.085 193 Q CA -0.854 55.025 55.803 0.127 0.000 0.807 193 Q CB 3.013 31.795 28.738 0.074 0.000 1.405 193 Q HN 0.429 nan 8.270 nan 0.000 0.419 194 F N 2.133 122.089 119.950 0.011 0.000 2.539 194 F HA 0.574 5.101 4.527 0.000 0.000 0.318 194 F C -1.157 174.630 175.800 -0.022 0.000 1.135 194 F CA -0.452 57.575 58.000 0.046 0.000 0.915 194 F CB 1.219 40.242 39.000 0.039 0.000 1.176 194 F HN 0.515 nan 8.300 nan 0.000 0.440 195 R N 5.925 126.171 120.500 -0.424 0.000 2.740 195 R HA 0.649 4.989 4.340 0.000 0.000 0.273 195 R C -2.035 174.133 176.300 -0.220 0.000 0.998 195 R CA -0.999 55.066 56.100 -0.057 0.000 0.900 195 R CB 1.570 31.920 30.300 0.083 0.000 1.223 195 R HN 0.416 nan 8.270 nan 0.000 0.466 196 I N 2.514 123.092 120.570 0.014 0.000 2.395 196 I HA 0.273 4.443 4.170 0.000 0.000 0.289 196 I C 1.058 177.183 176.117 0.014 0.000 1.023 196 I CA 0.004 61.248 61.300 -0.093 0.000 1.350 196 I CB 0.920 38.849 38.000 -0.120 0.000 1.409 196 I HN 1.025 nan 8.210 nan 0.000 0.507 197 G N 5.785 114.609 108.800 0.040 0.000 3.226 197 G HA2 0.075 4.035 3.960 0.000 0.000 0.190 197 G HA3 0.075 4.035 3.960 0.000 0.000 0.190 197 G C -0.051 174.898 174.900 0.082 0.000 1.988 197 G CA -0.100 45.093 45.100 0.155 0.000 0.859 197 G HN 0.513 nan 8.290 nan 0.000 0.631 198 D N 0.312 120.758 120.400 0.077 0.000 2.339 198 D HA 0.420 5.060 4.640 0.000 0.000 0.245 198 D C -0.363 175.952 176.300 0.025 0.000 1.115 198 D CA 0.416 54.448 54.000 0.054 0.000 0.917 198 D CB 1.895 42.727 40.800 0.052 0.000 1.192 198 D HN 0.061 nan 8.370 nan 0.000 0.428 199 I N 1.507 122.105 120.570 0.047 0.000 2.542 199 I HA 0.447 4.617 4.170 0.000 0.000 0.278 199 I C -0.125 176.034 176.117 0.070 0.000 1.069 199 I CA -0.345 60.981 61.300 0.043 0.000 1.100 199 I CB 1.384 39.445 38.000 0.102 0.000 1.204 199 I HN 0.283 nan 8.210 nan 0.000 0.470 200 A N 4.148 126.906 122.820 -0.104 0.000 2.486 200 A HA 1.072 5.392 4.320 0.000 0.000 0.277 200 A C -0.019 177.246 177.584 -0.531 0.000 1.282 200 A CA -0.299 51.651 52.037 -0.145 0.000 0.784 200 A CB 1.669 20.641 19.000 -0.046 0.000 1.350 200 A HN 0.907 nan 8.150 nan 0.000 0.454 201 G N -1.038 107.538 108.800 -0.374 0.000 2.302 201 G HA2 0.278 4.238 3.960 0.000 0.000 0.276 201 G HA3 0.278 4.238 3.960 0.000 0.000 0.276 201 G C -0.948 173.872 174.900 -0.133 0.000 1.316 201 G CA -0.132 44.758 45.100 -0.351 0.000 0.988 201 G HN 0.927 nan 8.290 nan 0.000 0.479 202 E N 1.021 121.263 120.200 0.071 0.000 1.893 202 E HA 0.237 4.587 4.350 0.000 0.000 0.269 202 E C -0.187 176.511 176.600 0.164 0.000 1.129 202 E CA -0.537 55.930 56.400 0.111 0.000 0.904 202 E CB -0.286 29.506 29.700 0.153 0.000 1.077 202 E HN 0.441 nan 8.360 nan 0.000 0.407 203 H N 2.825 121.930 119.070 0.057 0.000 3.004 203 H HA -0.001 4.555 4.556 0.000 0.000 0.316 203 H C -0.028 175.198 175.328 -0.170 0.000 1.014 203 H CA 0.381 56.255 56.048 -0.290 0.000 1.454 203 H CB 0.610 29.864 29.762 -0.847 0.000 1.472 203 H HN 0.360 nan 8.280 nan 0.000 0.571 204 T N 2.864 117.389 114.554 -0.048 0.000 2.834 204 T HA 0.009 4.359 4.350 0.000 0.000 0.298 204 T C 0.859 175.627 174.700 0.113 0.000 0.966 204 T CA -0.206 61.910 62.100 0.027 0.000 1.141 204 T CB 0.653 69.528 68.868 0.013 0.000 0.905 204 T HN 0.494 nan 8.240 nan 0.000 0.535 205 S N 2.119 117.902 115.700 0.139 0.000 2.549 205 S HA 0.136 4.606 4.470 0.000 0.000 0.279 205 S C 0.993 175.689 174.600 0.160 0.000 1.321 205 S CA -0.731 57.581 58.200 0.186 0.000 1.054 205 S CB -0.101 63.183 63.200 0.140 0.000 0.899 205 S HN 0.634 nan 8.310 nan 0.000 0.497 206 F N 3.615 123.596 119.950 0.053 0.000 2.234 206 F HA -0.034 4.493 4.527 0.000 0.000 0.299 206 F C 1.673 177.494 175.800 0.034 0.000 1.087 206 F CA 1.631 59.655 58.000 0.040 0.000 1.340 206 F CB 0.047 39.057 39.000 0.017 0.000 1.031 206 F HN 0.621 nan 8.300 nan 0.000 0.500 207 D N 0.012 120.491 120.400 0.132 0.000 2.355 207 D HA -0.033 4.607 4.640 0.000 0.000 0.218 207 D C 1.145 177.427 176.300 -0.029 0.000 1.004 207 D CA 0.734 54.763 54.000 0.048 0.000 0.880 207 D CB -0.067 40.793 40.800 0.100 0.000 0.911 207 D HN 0.396 nan 8.370 nan 0.000 0.528 208 K N 0.226 120.605 120.400 -0.034 0.000 2.537 208 K HA 0.240 4.561 4.320 0.000 0.000 0.206 208 K C 0.324 176.866 176.600 -0.097 0.000 1.041 208 K CA -0.199 56.058 56.287 -0.049 0.000 1.090 208 K CB 1.206 33.698 32.500 -0.012 0.000 0.833 208 K HN -0.019 nan 8.250 nan 0.000 0.493 209 L N 2.273 123.408 121.223 -0.147 0.000 2.452 209 L HA 0.182 4.522 4.340 0.000 0.000 0.267 209 L C -1.963 174.764 176.870 -0.238 0.000 1.188 209 L CA -1.885 52.843 54.840 -0.186 0.000 0.821 209 L CB -0.020 41.944 42.059 -0.157 0.000 1.102 209 L HN -0.084 nan 8.230 nan 0.000 0.470 210 P HA 0.044 nan 4.420 nan 0.000 0.269 210 P C -0.288 176.894 177.300 -0.197 0.000 1.215 210 P CA -0.149 62.717 63.100 -0.390 0.000 0.780 210 P CB 0.621 31.878 31.700 -0.738 0.000 0.898 211 E N -0.131 120.006 120.200 -0.105 0.000 2.478 211 E HA 0.241 4.591 4.350 0.000 0.000 0.194 211 E C 0.795 177.418 176.600 0.038 0.000 1.045 211 E CA 0.226 56.612 56.400 -0.024 0.000 0.868 211 E CB 0.052 29.734 29.700 -0.029 0.000 0.885 211 E HN 0.679 nan 8.360 nan 0.000 0.505 212 G N -1.917 106.917 108.800 0.056 0.000 2.489 212 G HA2 0.500 4.460 3.960 0.000 0.000 0.305 212 G HA3 0.500 4.460 3.960 0.000 0.000 0.305 212 G C -0.332 174.663 174.900 0.157 0.000 1.311 212 G CA -0.259 44.908 45.100 0.111 0.000 0.813 212 G HN 0.352 nan 8.290 nan 0.000 0.480 213 G N -1.151 107.730 108.800 0.135 0.000 2.781 213 G HA2 0.201 4.161 3.960 0.000 0.000 0.683 213 G HA3 0.201 4.161 3.960 0.000 0.000 0.683 213 G C -0.634 174.396 174.900 0.217 0.000 1.390 213 G CA -0.100 45.086 45.100 0.143 0.000 0.850 213 G HN 0.861 nan 8.290 nan 0.000 0.557 214 R N -0.058 120.525 120.500 0.139 0.000 2.480 214 R HA 0.694 5.034 4.340 0.000 0.000 0.306 214 R C 0.116 176.475 176.300 0.098 0.000 0.958 214 R CA -0.148 56.003 56.100 0.086 0.000 0.861 214 R CB 2.050 32.355 30.300 0.009 0.000 1.171 214 R HN 1.215 nan 8.270 nan 0.000 0.445 215 A N 2.080 124.978 122.820 0.129 0.000 2.260 215 A HA 0.435 4.755 4.320 0.000 0.000 0.314 215 A C 0.086 177.632 177.584 -0.063 0.000 1.257 215 A CA -0.651 51.410 52.037 0.039 0.000 0.871 215 A CB 0.741 19.837 19.000 0.159 0.000 1.166 215 A HN 0.711 nan 8.150 nan 0.000 0.522 216 T N 0.311 114.794 114.554 -0.119 0.000 2.845 216 T HA 0.633 4.983 4.350 0.000 0.000 0.288 216 T C -0.632 173.971 174.700 -0.160 0.000 0.980 216 T CA -0.175 61.903 62.100 -0.036 0.000 1.071 216 T CB 0.412 69.280 68.868 -0.000 0.000 0.941 216 T HN 0.393 nan 8.240 nan 0.000 0.487 217 Y N 0.761 121.127 120.300 0.111 0.000 2.429 217 Y HA 0.651 5.201 4.550 0.000 0.000 0.342 217 Y C 0.813 176.782 175.900 0.114 0.000 1.004 217 Y CA -1.319 56.861 58.100 0.132 0.000 1.075 217 Y CB 2.041 40.609 38.460 0.179 0.000 1.214 217 Y HN 0.459 nan 8.280 nan 0.000 0.455 218 R N 1.287 121.924 120.500 0.229 0.000 2.686 218 R HA 0.789 5.129 4.340 0.000 0.000 0.283 218 R C -0.388 176.006 176.300 0.158 0.000 0.978 218 R CA -0.804 55.394 56.100 0.164 0.000 0.897 218 R CB 2.376 32.743 30.300 0.113 0.000 1.192 218 R HN 0.948 nan 8.270 nan 0.000 0.457 219 G N 0.402 109.280 108.800 0.130 0.000 2.485 219 G HA2 0.158 4.118 3.960 0.000 0.000 0.182 219 G HA3 0.158 4.118 3.960 0.000 0.000 0.182 219 G C -1.266 173.685 174.900 0.084 0.000 1.172 219 G CA -0.362 44.812 45.100 0.123 0.000 0.996 219 G HN 0.386 nan 8.290 nan 0.000 0.496 220 T N 0.517 115.083 114.554 0.020 0.000 2.895 220 T HA 0.725 5.075 4.350 0.000 0.000 0.283 220 T C -0.319 174.365 174.700 -0.026 0.000 1.014 220 T CA 0.443 62.542 62.100 -0.001 0.000 1.037 220 T CB 1.558 70.408 68.868 -0.030 0.000 1.006 220 T HN 1.407 nan 8.240 nan 0.000 0.468 221 A N 2.888 125.735 122.820 0.046 0.000 2.335 221 A HA 0.768 5.089 4.320 0.000 0.000 0.304 221 A C -1.009 176.636 177.584 0.102 0.000 1.118 221 A CA -0.819 51.224 52.037 0.011 0.000 0.757 221 A CB 0.292 19.268 19.000 -0.040 0.000 1.188 221 A HN 0.762 nan 8.150 nan 0.000 0.460 222 F N 1.051 120.957 119.950 -0.073 0.000 2.518 222 F HA 0.873 5.400 4.527 0.000 0.000 0.323 222 F C 0.248 175.989 175.800 -0.098 0.000 1.129 222 F CA -0.870 57.092 58.000 -0.063 0.000 0.920 222 F CB 1.207 40.197 39.000 -0.015 0.000 1.160 222 F HN 0.665 nan 8.300 nan 0.000 0.440 223 G N 0.482 109.147 108.800 -0.226 0.000 3.075 223 G HA2 0.447 4.408 3.960 0.000 0.000 0.253 223 G HA3 0.447 4.408 3.960 0.000 0.000 0.253 223 G C -1.159 173.160 174.900 -0.967 0.000 1.353 223 G CA -1.176 43.545 45.100 -0.631 0.000 1.051 223 G HN 0.786 nan 8.290 nan 0.000 0.553 224 S N 0.129 115.158 115.700 -1.118 0.000 2.515 224 S HA 0.257 4.727 4.470 0.000 0.000 0.285 224 S C 0.117 174.548 174.600 -0.282 0.000 1.265 224 S CA 0.610 58.397 58.200 -0.687 0.000 1.079 224 S CB -0.252 62.777 63.200 -0.286 0.000 0.877 224 S HN 0.497 nan 8.310 nan 0.000 0.493 225 D N 1.942 122.249 120.400 -0.155 0.000 2.981 225 D HA -0.139 4.501 4.640 0.000 0.000 0.223 225 D C -0.630 175.637 176.300 -0.054 0.000 1.151 225 D CA 1.513 55.478 54.000 -0.059 0.000 0.827 225 D CB -1.091 39.686 40.800 -0.038 0.000 1.101 225 D HN 0.652 nan 8.370 nan 0.000 0.426 226 D N -0.920 119.439 120.400 -0.068 0.000 2.333 226 D HA 0.465 5.106 4.640 0.000 0.000 0.225 226 D C -0.387 175.933 176.300 0.033 0.000 1.345 226 D CA -0.040 53.945 54.000 -0.025 0.000 0.971 226 D CB 0.543 41.317 40.800 -0.044 0.000 1.451 226 D HN -0.024 nan 8.370 nan 0.000 0.561 227 A N 2.060 124.917 122.820 0.062 0.000 2.545 227 A HA 0.540 4.860 4.320 0.000 0.000 0.277 227 A C 1.302 178.944 177.584 0.095 0.000 1.301 227 A CA 0.263 52.370 52.037 0.117 0.000 0.935 227 A CB 0.243 19.268 19.000 0.040 0.000 1.093 227 A HN 0.419 nan 8.150 nan 0.000 0.519 228 G N -0.375 108.470 108.800 0.075 0.000 3.393 228 G HA2 0.410 4.371 3.960 0.000 0.000 0.255 228 G HA3 0.410 4.371 3.960 0.000 0.000 0.255 228 G C 0.668 175.624 174.900 0.093 0.000 1.097 228 G CA 0.453 45.594 45.100 0.068 0.000 0.780 228 G HN 0.642 nan 8.290 nan 0.000 0.540 229 G N 0.380 109.238 108.800 0.097 0.000 2.483 229 G HA2 0.466 4.426 3.960 0.000 0.000 0.248 229 G HA3 0.466 4.426 3.960 0.000 0.000 0.248 229 G C -0.355 174.607 174.900 0.102 0.000 1.248 229 G CA -0.466 44.689 45.100 0.092 0.000 0.838 229 G HN 0.225 nan 8.290 nan 0.000 0.566 230 K N 0.699 121.163 120.400 0.107 0.000 2.244 230 K HA 0.407 4.727 4.320 0.000 0.000 0.260 230 K C -1.162 175.463 176.600 0.041 0.000 0.951 230 K CA -0.792 55.558 56.287 0.105 0.000 0.826 230 K CB 2.198 34.818 32.500 0.199 0.000 1.108 230 K HN 0.247 nan 8.250 nan 0.000 0.433 231 L N 2.006 123.256 121.223 0.046 0.000 2.322 231 L HA 0.498 4.838 4.340 0.000 0.000 0.281 231 L C -1.053 175.861 176.870 0.073 0.000 1.014 231 L CA 0.145 55.002 54.840 0.030 0.000 0.815 231 L CB 1.860 43.919 42.059 -0.001 0.000 1.247 231 L HN 0.574 nan 8.230 nan 0.000 0.421 232 T N 4.697 119.300 114.554 0.081 0.000 2.881 232 T HA 0.522 4.872 4.350 0.000 0.000 0.290 232 T C -1.730 173.085 174.700 0.192 0.000 1.000 232 T CA -0.299 61.873 62.100 0.121 0.000 0.978 232 T CB 1.075 69.984 68.868 0.069 0.000 0.997 232 T HN 0.439 nan 8.240 nan 0.000 0.443 233 Y N 1.371 121.714 120.300 0.071 0.000 2.442 233 Y HA 0.494 5.044 4.550 0.000 0.000 0.330 233 Y C -0.810 175.193 175.900 0.172 0.000 1.100 233 Y CA -0.511 57.626 58.100 0.061 0.000 1.034 233 Y CB 1.939 40.395 38.460 -0.007 0.000 1.285 233 Y HN 0.646 nan 8.280 nan 0.000 0.440 234 T N 6.846 121.193 114.554 -0.344 0.000 2.829 234 T HA 0.623 4.974 4.350 0.000 0.000 0.280 234 T C -0.742 173.757 174.700 -0.335 0.000 0.999 234 T CA -0.472 61.521 62.100 -0.177 0.000 0.983 234 T CB 0.930 69.710 68.868 -0.145 0.000 0.968 234 T HN 0.439 nan 8.240 nan 0.000 0.446 235 I N 2.713 123.203 120.570 -0.134 0.000 2.406 235 I HA 0.284 4.455 4.170 0.000 0.000 0.290 235 I C -0.503 175.351 176.117 -0.438 0.000 0.999 235 I CA -0.761 60.345 61.300 -0.324 0.000 1.124 235 I CB 1.621 39.379 38.000 -0.405 0.000 1.289 235 I HN 0.516 nan 8.210 nan 0.000 0.441 236 D N 6.151 126.344 120.400 -0.345 0.000 2.359 236 D HA 0.181 4.822 4.640 0.000 0.000 0.230 236 D C 0.374 176.535 176.300 -0.232 0.000 1.118 236 D CA -0.188 53.682 54.000 -0.216 0.000 0.844 236 D CB 0.820 41.557 40.800 -0.105 0.000 1.059 236 D HN 0.268 nan 8.370 nan 0.000 0.493 237 F N 2.316 122.272 119.950 0.011 0.000 2.558 237 F HA 0.106 4.634 4.527 0.000 0.000 0.298 237 F C 2.303 178.089 175.800 -0.022 0.000 1.119 237 F CA 0.428 58.424 58.000 -0.006 0.000 1.451 237 F CB -0.082 38.911 39.000 -0.011 0.000 1.091 237 F HN 0.519 nan 8.300 nan 0.000 0.563 238 A N -0.237 122.659 122.820 0.125 0.000 1.898 238 A HA 0.188 4.508 4.320 0.000 0.000 0.214 238 A C 2.283 179.892 177.584 0.041 0.000 1.183 238 A CA 1.244 53.323 52.037 0.070 0.000 0.622 238 A CB -0.907 18.123 19.000 0.050 0.000 0.824 238 A HN 0.219 nan 8.150 nan 0.000 0.444 239 A N -1.197 121.635 122.820 0.020 0.000 2.132 239 A HA 0.246 4.566 4.320 0.000 0.000 0.213 239 A C 1.032 178.624 177.584 0.014 0.000 1.154 239 A CA 0.743 52.786 52.037 0.009 0.000 0.753 239 A CB -0.348 18.647 19.000 -0.009 0.000 0.826 239 A HN 0.429 nan 8.150 nan 0.000 0.469 240 K N -0.341 120.063 120.400 0.006 0.000 3.156 240 K HA -0.194 4.126 4.320 0.000 0.000 0.266 240 K C -0.740 175.865 176.600 0.008 0.000 0.966 240 K CA 0.960 57.256 56.287 0.014 0.000 0.719 240 K CB -1.426 31.119 32.500 0.075 0.000 1.333 240 K HN 0.785 nan 8.250 nan 0.000 0.468 241 Q N -0.776 118.996 119.800 -0.046 0.000 2.413 241 Q HA 0.660 5.000 4.340 0.000 0.000 0.276 241 Q C 0.119 176.065 176.000 -0.090 0.000 1.099 241 Q CA -0.809 54.974 55.803 -0.034 0.000 0.814 241 Q CB 2.565 31.288 28.738 -0.024 0.000 1.379 241 Q HN 0.292 nan 8.270 nan 0.000 0.436 242 G N 1.271 110.049 108.800 -0.037 0.000 2.569 242 G HA2 0.691 4.651 3.960 0.000 0.000 0.300 242 G HA3 0.691 4.651 3.960 0.000 0.000 0.300 242 G C -1.344 173.438 174.900 -0.197 0.000 1.269 242 G CA -0.388 44.612 45.100 -0.165 0.000 0.959 242 G HN 0.619 nan 8.290 nan 0.000 0.478 243 N N -0.766 117.512 118.700 -0.704 0.000 2.935 243 N HA 0.664 5.404 4.740 0.000 0.000 0.248 243 N C -0.419 174.732 175.510 -0.598 0.000 1.276 243 N CA 0.107 52.925 53.050 -0.386 0.000 0.906 243 N CB 1.387 39.781 38.487 -0.155 0.000 1.564 243 N HN 1.202 nan 8.380 nan 0.000 0.500 244 G N 0.413 109.153 108.800 -0.101 0.000 2.664 244 G HA2 0.589 4.549 3.960 0.000 0.000 0.303 244 G HA3 0.589 4.549 3.960 0.000 0.000 0.303 244 G C -1.870 173.040 174.900 0.017 0.000 1.243 244 G CA -0.583 44.546 45.100 0.047 0.000 0.826 244 G HN 0.701 nan 8.290 nan 0.000 0.498 245 K N -0.610 119.807 120.400 0.027 0.000 2.562 245 K HA 0.592 4.912 4.320 0.000 0.000 0.267 245 K C -1.677 174.904 176.600 -0.031 0.000 0.938 245 K CA -0.673 55.603 56.287 -0.018 0.000 0.840 245 K CB 2.292 34.779 32.500 -0.021 0.000 1.390 245 K HN 0.405 nan 8.250 nan 0.000 0.428 246 I N 2.549 123.088 120.570 -0.050 0.000 2.433 246 I HA 0.389 4.559 4.170 0.000 0.000 0.292 246 I C -0.638 175.428 176.117 -0.086 0.000 1.001 246 I CA -0.590 60.675 61.300 -0.059 0.000 1.119 246 I CB 2.046 40.010 38.000 -0.060 0.000 1.289 246 I HN 0.561 nan 8.210 nan 0.000 0.438 247 E N 3.388 123.507 120.200 -0.133 0.000 2.383 247 E HA 0.464 4.814 4.350 0.000 0.000 0.275 247 E C -0.912 175.557 176.600 -0.219 0.000 0.918 247 E CA -0.802 55.423 56.400 -0.291 0.000 0.764 247 E CB 2.017 31.363 29.700 -0.590 0.000 1.252 247 E HN 0.744 nan 8.360 nan 0.000 0.449 248 H N -0.838 118.243 119.070 0.018 0.000 3.433 248 H HA -0.144 4.412 4.556 0.000 0.000 0.197 248 H C -0.284 175.049 175.328 0.009 0.000 1.059 248 H CA 0.037 56.094 56.048 0.015 0.000 1.185 248 H CB -1.260 28.513 29.762 0.018 0.000 1.106 248 H HN 0.268 nan 8.280 nan 0.000 0.329 249 L N 1.442 122.714 121.223 0.082 0.000 2.426 249 L HA 0.064 4.404 4.340 0.000 0.000 0.271 249 L C 1.669 178.557 176.870 0.030 0.000 1.169 249 L CA 0.170 55.033 54.840 0.038 0.000 0.836 249 L CB 0.627 42.683 42.059 -0.006 0.000 1.112 249 L HN 0.191 nan 8.230 nan 0.000 0.465 250 K N 0.611 121.020 120.400 0.015 0.000 2.147 250 K HA -0.085 4.235 4.320 0.000 0.000 0.205 250 K C 0.809 177.409 176.600 -0.001 0.000 1.049 250 K CA 0.746 57.040 56.287 0.011 0.000 0.936 250 K CB -0.005 32.495 32.500 -0.000 0.000 0.722 250 K HN 0.431 nan 8.250 nan 0.000 0.446 251 S N 1.247 116.934 115.700 -0.022 0.000 2.422 251 S HA 0.131 4.601 4.470 0.000 0.000 0.283 251 S C -1.972 172.603 174.600 -0.042 0.000 1.163 251 S CA -1.778 56.397 58.200 -0.040 0.000 1.054 251 S CB 0.839 63.999 63.200 -0.066 0.000 0.967 251 S HN -0.043 nan 8.310 nan 0.000 0.499 252 P HA -0.044 nan 4.420 nan 0.000 0.222 252 P C 0.655 177.923 177.300 -0.054 0.000 1.147 252 P CA 0.890 64.003 63.100 0.022 0.000 0.790 252 P CB 0.158 31.900 31.700 0.070 0.000 0.780 253 E N -0.793 119.257 120.200 -0.249 0.000 2.427 253 E HA 0.032 4.382 4.350 0.000 0.000 0.196 253 E C 1.519 177.811 176.600 -0.514 0.000 1.028 253 E CA 0.330 56.308 56.400 -0.704 0.000 0.864 253 E CB -0.268 29.126 29.700 -0.509 0.000 0.813 253 E HN 0.313 nan 8.360 nan 0.000 0.514 254 L N 0.660 121.746 121.223 -0.229 0.000 2.567 254 L HA 0.075 4.415 4.340 0.000 0.000 0.225 254 L C 0.457 177.287 176.870 -0.067 0.000 1.119 254 L CA -0.010 54.751 54.840 -0.132 0.000 0.871 254 L CB 0.066 42.067 42.059 -0.096 0.000 1.036 254 L HN -0.031 nan 8.230 nan 0.000 0.459 255 N N 1.698 120.385 118.700 -0.021 0.000 3.124 255 N HA 0.136 4.876 4.740 0.000 0.000 0.284 255 N C -0.096 175.478 175.510 0.106 0.000 1.209 255 N CA 0.114 53.182 53.050 0.030 0.000 1.149 255 N CB 0.579 39.090 38.487 0.039 0.000 1.434 255 N HN 0.034 nan 8.380 nan 0.000 0.529 256 V N -1.920 118.032 119.914 0.064 0.000 3.211 256 V HA 0.539 4.659 4.120 0.000 0.000 0.319 256 V C 0.178 176.290 176.094 0.030 0.000 1.096 256 V CA -0.941 61.420 62.300 0.102 0.000 1.029 256 V CB 1.720 33.592 31.823 0.082 0.000 1.137 256 V HN 0.054 nan 8.190 nan 0.000 0.453 257 D N 1.401 121.821 120.400 0.034 0.000 2.177 257 D HA 0.515 5.155 4.640 0.000 0.000 0.247 257 D C -0.738 175.545 176.300 -0.028 0.000 1.063 257 D CA -0.099 53.900 54.000 -0.002 0.000 0.867 257 D CB 1.746 42.551 40.800 0.009 0.000 1.168 257 D HN 0.370 nan 8.370 nan 0.000 0.445 258 L N 2.181 123.344 121.223 -0.101 0.000 2.302 258 L HA 0.344 4.684 4.340 0.000 0.000 0.285 258 L C 0.879 177.765 176.870 0.027 0.000 1.090 258 L CA -0.665 54.019 54.840 -0.260 0.000 0.866 258 L CB 0.034 41.703 42.059 -0.650 0.000 1.244 258 L HN 0.341 nan 8.230 nan 0.000 0.435 259 A N 2.703 125.640 122.820 0.195 0.000 2.492 259 A HA 0.561 4.881 4.320 0.000 0.000 0.236 259 A C 0.842 178.564 177.584 0.230 0.000 1.078 259 A CA 0.029 52.174 52.037 0.180 0.000 0.773 259 A CB 0.083 19.177 19.000 0.156 0.000 1.023 259 A HN 0.834 nan 8.150 nan 0.000 0.504 260 A N 0.448 123.336 122.820 0.114 0.000 2.566 260 A HA 0.470 4.790 4.320 0.000 0.000 0.245 260 A C 0.610 178.259 177.584 0.109 0.000 1.056 260 A CA 0.804 52.891 52.037 0.083 0.000 0.757 260 A CB -0.677 18.339 19.000 0.027 0.000 0.979 260 A HN 2.370 nan 8.150 nan 0.000 0.508 261 A N 2.947 125.840 122.820 0.122 0.000 2.556 261 A HA 0.664 4.984 4.320 0.000 0.000 0.294 261 A C -0.959 176.656 177.584 0.051 0.000 1.091 261 A CA -0.820 51.258 52.037 0.068 0.000 0.704 261 A CB 1.004 20.020 19.000 0.027 0.000 1.300 261 A HN 0.729 nan 8.150 nan 0.000 0.406 262 D N 0.993 121.405 120.400 0.021 0.000 2.255 262 D HA 0.423 5.063 4.640 0.000 0.000 0.249 262 D C -0.102 176.229 176.300 0.052 0.000 1.078 262 D CA 0.372 54.393 54.000 0.035 0.000 0.896 262 D CB 1.101 41.915 40.800 0.024 0.000 1.194 262 D HN 0.420 nan 8.370 nan 0.000 0.429 263 I N 2.017 122.650 120.570 0.104 0.000 2.441 263 I HA 0.156 4.326 4.170 0.000 0.000 0.287 263 I C 0.912 177.165 176.117 0.227 0.000 1.049 263 I CA -0.012 61.391 61.300 0.171 0.000 1.381 263 I CB 0.572 38.704 38.000 0.220 0.000 1.409 263 I HN -0.058 nan 8.210 nan 0.000 0.523 264 K N 7.099 127.554 120.400 0.092 0.000 2.395 264 K HA 0.566 4.886 4.320 0.000 0.000 0.247 264 K C -2.634 173.701 176.600 -0.441 0.000 0.973 264 K CA -1.713 54.462 56.287 -0.188 0.000 0.828 264 K CB 2.570 34.971 32.500 -0.166 0.000 1.272 264 K HN 0.233 nan 8.250 nan 0.000 0.439 265 P HA 0.138 nan 4.420 nan 0.000 0.281 265 P C -0.855 176.252 177.300 -0.322 0.000 1.249 265 P CA -0.252 62.431 63.100 -0.695 0.000 0.810 265 P CB 0.760 31.939 31.700 -0.868 0.000 1.008 266 D N 0.209 120.481 120.400 -0.214 0.000 2.447 266 D HA 0.284 4.925 4.640 0.000 0.000 0.265 266 D C 1.819 178.005 176.300 -0.191 0.000 1.250 266 D CA -0.216 53.678 54.000 -0.178 0.000 1.046 266 D CB 0.145 40.839 40.800 -0.177 0.000 1.095 266 D HN 0.387 nan 8.370 nan 0.000 0.555 267 G N -0.386 108.316 108.800 -0.163 0.000 2.484 267 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 267 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 267 G C 0.987 175.782 174.900 -0.176 0.000 1.130 267 G CA 0.542 45.557 45.100 -0.141 0.000 0.784 267 G HN 0.362 nan 8.290 nan 0.000 0.543 268 K N -0.516 119.719 120.400 -0.274 0.000 2.358 268 K HA 0.244 4.564 4.320 0.000 0.000 0.200 268 K C 0.576 176.873 176.600 -0.505 0.000 1.030 268 K CA -0.465 55.580 56.287 -0.403 0.000 1.097 268 K CB 0.558 32.726 32.500 -0.553 0.000 0.862 268 K HN 0.044 nan 8.250 nan 0.000 0.534 269 R N 0.540 120.832 120.500 -0.347 0.000 3.774 269 R HA -0.142 4.198 4.340 0.000 0.000 0.320 269 R C -1.025 175.222 176.300 -0.089 0.000 1.175 269 R CA 0.475 56.459 56.100 -0.193 0.000 0.849 269 R CB -2.643 27.598 30.300 -0.099 0.000 1.365 269 R HN 0.485 nan 8.270 nan 0.000 0.502 270 H N -0.171 118.873 119.070 -0.044 0.000 2.511 270 H HA 0.491 5.047 4.556 0.000 0.000 0.346 270 H C 0.657 175.988 175.328 0.005 0.000 1.128 270 H CA -0.159 55.867 56.048 -0.037 0.000 1.342 270 H CB 1.009 30.647 29.762 -0.207 0.000 1.470 270 H HN 0.331 nan 8.280 nan 0.000 0.546 271 A N 2.731 125.677 122.820 0.211 0.000 2.491 271 A HA 0.392 4.712 4.320 0.000 0.000 0.261 271 A C 0.076 177.706 177.584 0.077 0.000 1.101 271 A CA -0.306 51.865 52.037 0.223 0.000 0.772 271 A CB -0.521 18.600 19.000 0.201 0.000 1.043 271 A HN 0.517 nan 8.150 nan 0.000 0.501 272 V N 0.773 120.731 119.914 0.073 0.000 3.040 272 V HA 0.850 4.970 4.120 0.000 0.000 0.312 272 V C -0.632 175.471 176.094 0.015 0.000 1.115 272 V CA -0.940 61.362 62.300 0.004 0.000 0.998 272 V CB 1.792 33.594 31.823 -0.035 0.000 1.042 272 V HN 0.667 nan 8.190 nan 0.000 0.433 273 I N 1.693 122.255 120.570 -0.014 0.000 2.534 273 I HA 0.662 4.832 4.170 0.000 0.000 0.288 273 I C -0.410 175.621 176.117 -0.144 0.000 1.077 273 I CA -0.252 61.033 61.300 -0.025 0.000 1.051 273 I CB 2.241 40.281 38.000 0.066 0.000 1.234 273 I HN 0.693 nan 8.210 nan 0.000 0.425 274 S N 2.976 118.547 115.700 -0.216 0.000 2.557 274 S HA 0.907 5.377 4.470 0.000 0.000 0.291 274 S C -0.121 174.208 174.600 -0.451 0.000 1.116 274 S CA -0.644 57.328 58.200 -0.380 0.000 0.992 274 S CB 2.271 65.334 63.200 -0.229 0.000 1.028 274 S HN 0.933 nan 8.310 nan 0.000 0.484 275 G N 1.234 109.563 108.800 -0.785 0.000 2.731 275 G HA2 0.690 4.650 3.960 0.000 0.000 0.309 275 G HA3 0.690 4.650 3.960 0.000 0.000 0.309 275 G C -0.961 173.760 174.900 -0.298 0.000 1.273 275 G CA -0.555 44.259 45.100 -0.476 0.000 0.798 275 G HN 0.816 nan 8.290 nan 0.000 0.509 276 S N -1.622 114.093 115.700 0.025 0.000 2.722 276 S HA 0.790 5.260 4.470 0.000 0.000 0.292 276 S C -0.696 174.087 174.600 0.305 0.000 1.135 276 S CA -0.729 57.549 58.200 0.130 0.000 1.003 276 S CB 1.857 65.104 63.200 0.079 0.000 1.067 276 S HN 0.739 nan 8.310 nan 0.000 0.546 277 V N 1.358 121.396 119.914 0.206 0.000 2.513 277 V HA 0.490 4.610 4.120 0.000 0.000 0.299 277 V C -0.684 175.483 176.094 0.121 0.000 1.035 277 V CA -0.689 61.712 62.300 0.167 0.000 0.889 277 V CB 1.193 33.094 31.823 0.131 0.000 0.988 277 V HN 0.761 nan 8.190 nan 0.000 0.440 278 L N 4.868 126.156 121.223 0.108 0.000 2.362 278 L HA 0.532 4.872 4.340 0.000 0.000 0.275 278 L C -1.411 175.549 176.870 0.149 0.000 0.998 278 L CA -0.735 54.167 54.840 0.104 0.000 0.820 278 L CB 1.832 43.931 42.059 0.066 0.000 1.270 278 L HN 0.667 nan 8.230 nan 0.000 0.415 279 Y N 4.641 124.946 120.300 0.009 0.000 2.447 279 Y HA 0.324 4.875 4.550 0.000 0.000 0.325 279 Y C 0.280 176.181 175.900 0.002 0.000 0.976 279 Y CA -0.861 57.240 58.100 0.002 0.000 1.280 279 Y CB 0.629 39.091 38.460 0.003 0.000 1.104 279 Y HN 0.692 nan 8.280 nan 0.000 0.486 280 N N 4.945 123.424 118.700 -0.368 0.000 2.747 280 N HA -0.268 4.472 4.740 0.000 0.000 0.249 280 N C 0.030 175.448 175.510 -0.152 0.000 1.107 280 N CA 1.574 54.419 53.050 -0.343 0.000 0.707 280 N CB -1.134 37.030 38.487 -0.539 0.000 1.054 280 N HN 0.994 nan 8.380 nan 0.000 0.555 281 Q N -4.891 114.864 119.800 -0.075 0.000 2.360 281 Q HA -0.217 4.123 4.340 0.000 0.000 0.192 281 Q C -0.118 175.882 176.000 -0.000 0.000 0.615 281 Q CA 1.436 57.222 55.803 -0.028 0.000 1.355 281 Q CB -1.495 27.222 28.738 -0.036 0.000 1.324 281 Q HN 0.616 nan 8.270 nan 0.000 0.885 282 A N 1.079 123.909 122.820 0.017 0.000 2.301 282 A HA 0.441 4.762 4.320 0.000 0.000 0.312 282 A C -0.046 177.583 177.584 0.074 0.000 1.182 282 A CA -0.350 51.715 52.037 0.047 0.000 0.826 282 A CB 0.880 19.919 19.000 0.063 0.000 1.134 282 A HN 0.228 nan 8.150 nan 0.000 0.501 283 E N 1.238 121.474 120.200 0.060 0.000 2.351 283 E HA 0.093 4.443 4.350 0.000 0.000 0.266 283 E C -0.345 176.298 176.600 0.073 0.000 1.031 283 E CA 0.068 56.507 56.400 0.064 0.000 0.911 283 E CB 0.373 30.102 29.700 0.047 0.000 0.986 283 E HN 0.424 nan 8.360 nan 0.000 0.446 284 K N 2.300 122.750 120.400 0.084 0.000 2.619 284 K HA 0.279 4.599 4.320 0.000 0.000 0.201 284 K C 0.120 176.756 176.600 0.059 0.000 1.090 284 K CA 0.059 56.390 56.287 0.074 0.000 1.063 284 K CB 1.403 33.959 32.500 0.094 0.000 0.810 284 K HN 0.737 nan 8.250 nan 0.000 0.506 285 G N -0.211 108.627 108.800 0.062 0.000 2.320 285 G HA2 0.030 3.990 3.960 0.000 0.000 0.274 285 G HA3 0.030 3.990 3.960 0.000 0.000 0.274 285 G C -1.385 173.557 174.900 0.069 0.000 1.324 285 G CA -0.754 44.381 45.100 0.058 0.000 0.957 285 G HN -0.045 nan 8.290 nan 0.000 0.481 286 S N -1.046 114.692 115.700 0.062 0.000 2.595 286 S HA 0.861 5.331 4.470 0.000 0.000 0.281 286 S C -1.258 173.399 174.600 0.096 0.000 1.117 286 S CA -0.330 57.899 58.200 0.049 0.000 0.873 286 S CB 1.819 65.004 63.200 -0.024 0.000 1.108 286 S HN 1.576 nan 8.310 nan 0.000 0.477 287 Y N -1.180 119.099 120.300 -0.034 0.000 2.553 287 Y HA 0.883 5.433 4.550 0.000 0.000 0.347 287 Y C -0.906 174.956 175.900 -0.064 0.000 1.019 287 Y CA -0.809 57.255 58.100 -0.060 0.000 1.032 287 Y CB 1.249 39.672 38.460 -0.061 0.000 1.284 287 Y HN 0.481 nan 8.280 nan 0.000 0.466 288 S N 2.965 118.671 115.700 0.011 0.000 2.541 288 S HA 0.771 5.241 4.470 0.000 0.000 0.280 288 S C -1.396 173.223 174.600 0.033 0.000 1.112 288 S CA -0.778 57.383 58.200 -0.065 0.000 0.925 288 S CB 1.448 64.600 63.200 -0.080 0.000 1.067 288 S HN 0.673 nan 8.310 nan 0.000 0.479 289 L N 1.617 122.844 121.223 0.007 0.000 2.401 289 L HA 0.744 5.084 4.340 0.000 0.000 0.266 289 L C 0.460 177.330 176.870 0.001 0.000 0.991 289 L CA -0.795 54.044 54.840 -0.001 0.000 0.818 289 L CB 2.152 44.146 42.059 -0.109 0.000 1.321 289 L HN 0.784 nan 8.230 nan 0.000 0.413 290 G N 2.127 110.964 108.800 0.061 0.000 2.437 290 G HA2 0.717 4.677 3.960 0.000 0.000 0.319 290 G HA3 0.717 4.677 3.960 0.000 0.000 0.319 290 G C -0.698 174.032 174.900 -0.283 0.000 1.158 290 G CA -0.513 44.506 45.100 -0.136 0.000 0.899 290 G HN 0.428 nan 8.290 nan 0.000 0.502 291 I N 0.621 120.929 120.570 -0.436 0.000 2.354 291 I HA 0.373 4.543 4.170 0.000 0.000 0.292 291 I C -0.951 174.879 176.117 -0.478 0.000 0.989 291 I CA -0.372 60.773 61.300 -0.258 0.000 1.188 291 I CB 1.433 39.415 38.000 -0.030 0.000 1.342 291 I HN 0.190 nan 8.210 nan 0.000 0.457 292 F N 3.291 123.285 119.950 0.072 0.000 2.522 292 F HA 0.812 5.339 4.527 0.000 0.000 0.324 292 F C 0.682 176.481 175.800 -0.001 0.000 1.077 292 F CA -0.640 57.381 58.000 0.036 0.000 0.944 292 F CB 2.148 41.164 39.000 0.028 0.000 1.175 292 F HN 0.610 nan 8.300 nan 0.000 0.468 293 G N 0.806 109.662 108.800 0.094 0.000 2.697 293 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 293 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 293 G C 0.632 175.460 174.900 -0.120 0.000 1.179 293 G CA -0.570 44.401 45.100 -0.215 0.000 0.765 293 G HN 1.176 nan 8.290 nan 0.000 0.649 294 G N -0.053 108.666 108.800 -0.135 0.000 2.462 294 G HA2 -0.066 3.894 3.960 0.000 0.000 0.220 294 G HA3 -0.066 3.894 3.960 0.000 0.000 0.220 294 G C 1.128 175.983 174.900 -0.075 0.000 1.121 294 G CA 1.430 46.491 45.100 -0.065 0.000 0.758 294 G HN 0.791 nan 8.290 nan 0.000 0.559 295 K N -0.062 120.276 120.400 -0.104 0.000 2.593 295 K HA 0.530 4.850 4.320 0.000 0.000 0.208 295 K C 0.829 177.398 176.600 -0.051 0.000 1.051 295 K CA 0.172 56.404 56.287 -0.091 0.000 1.111 295 K CB 0.857 33.309 32.500 -0.081 0.000 0.849 295 K HN 0.236 nan 8.250 nan 0.000 0.479 296 A N 1.280 124.099 122.820 -0.002 0.000 2.748 296 A HA -0.304 4.016 4.320 0.000 0.000 0.297 296 A C 1.179 178.928 177.584 0.275 0.000 1.508 296 A CA 1.076 53.205 52.037 0.153 0.000 0.799 296 A CB -1.750 17.378 19.000 0.214 0.000 1.011 296 A HN 0.517 nan 8.150 nan 0.000 0.500 297 Q N -0.355 119.528 119.800 0.139 0.000 2.170 297 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 297 Q C 0.840 177.081 176.000 0.401 0.000 0.976 297 Q CA 1.968 57.873 55.803 0.172 0.000 0.858 297 Q CB 0.115 28.885 28.738 0.053 0.000 0.907 297 Q HN 0.927 nan 8.270 nan 0.000 0.433 298 E N -1.422 119.044 120.200 0.443 0.000 2.416 298 E HA 0.591 4.941 4.350 0.000 0.000 0.273 298 E C -1.513 175.262 176.600 0.292 0.000 0.935 298 E CA -0.778 55.893 56.400 0.453 0.000 0.784 298 E CB 2.771 32.697 29.700 0.377 0.000 1.301 298 E HN -0.253 nan 8.360 nan 0.000 0.454 299 V N 0.905 120.907 119.914 0.146 0.000 2.638 299 V HA 0.743 4.863 4.120 0.000 0.000 0.306 299 V C -1.131 175.032 176.094 0.115 0.000 1.052 299 V CA -0.567 61.737 62.300 0.007 0.000 0.885 299 V CB 1.628 33.213 31.823 -0.397 0.000 0.999 299 V HN 0.765 nan 8.190 nan 0.000 0.424 300 A N 3.174 126.148 122.820 0.258 0.000 2.398 300 A HA 1.023 5.343 4.320 0.000 0.000 0.301 300 A C 0.008 177.686 177.584 0.157 0.000 1.041 300 A CA 0.217 52.350 52.037 0.160 0.000 0.711 300 A CB 1.913 nan 19.000 nan 0.000 1.240 300 A HN 1.388 nan 8.150 nan 0.000 0.420 301 G N -0.231 108.585 108.800 0.028 0.000 2.604 301 G HA2 0.693 4.653 3.960 0.000 0.000 0.242 301 G HA3 0.693 4.653 3.960 0.000 0.000 0.242 301 G C -0.743 174.124 174.900 -0.054 0.000 1.208 301 G CA 0.445 45.553 45.100 0.012 0.000 0.912 301 G HN 1.827 nan 8.290 nan 0.000 0.502 302 S N -1.449 114.219 115.700 -0.053 0.000 2.550 302 S HA 0.791 5.261 4.470 0.000 0.000 0.270 302 S C -1.080 173.492 174.600 -0.046 0.000 1.145 302 S CA 0.521 58.664 58.200 -0.096 0.000 0.852 302 S CB 1.346 64.465 63.200 -0.134 0.000 1.119 302 S HN 2.107 nan 8.310 nan 0.000 0.465 303 A N 2.457 125.240 122.820 -0.062 0.000 2.386 303 A HA 0.823 5.143 4.320 0.000 0.000 0.311 303 A C -1.070 176.505 177.584 -0.015 0.000 1.068 303 A CA -0.642 51.394 52.037 -0.001 0.000 0.743 303 A CB 1.335 20.330 19.000 -0.008 0.000 1.258 303 A HN 0.792 nan 8.150 nan 0.000 0.429 304 E N 1.348 121.559 120.200 0.017 0.000 2.207 304 E HA 0.465 4.815 4.350 0.000 0.000 0.250 304 E C -1.285 175.366 176.600 0.085 0.000 0.890 304 E CA -0.428 56.020 56.400 0.080 0.000 0.749 304 E CB 1.930 31.648 29.700 0.031 0.000 1.193 304 E HN 0.387 nan 8.360 nan 0.000 0.423 305 V N 2.971 122.933 119.914 0.080 0.000 2.547 305 V HA 0.279 4.399 4.120 0.000 0.000 0.299 305 V C 0.080 176.184 176.094 0.017 0.000 1.040 305 V CA -0.903 61.416 62.300 0.032 0.000 0.913 305 V CB 1.768 33.584 31.823 -0.013 0.000 0.992 305 V HN 0.516 nan 8.190 nan 0.000 0.449 306 K N 3.032 123.435 120.400 0.005 0.000 2.285 306 K HA 0.481 4.801 4.320 0.000 0.000 0.286 306 K C 0.225 176.799 176.600 -0.043 0.000 1.072 306 K CA -0.161 56.125 56.287 -0.002 0.000 0.913 306 K CB 1.154 33.664 32.500 0.016 0.000 1.067 306 K HN 0.977 nan 8.250 nan 0.000 0.479 307 T N -2.017 112.508 114.554 -0.048 0.000 2.905 307 T HA 0.204 4.554 4.350 0.000 0.000 0.283 307 T C 1.057 175.736 174.700 -0.035 0.000 1.031 307 T CA -0.862 61.194 62.100 -0.074 0.000 1.002 307 T CB 1.138 69.954 68.868 -0.088 0.000 1.200 307 T HN 0.229 nan 8.240 nan 0.000 0.560 308 V N -0.224 119.671 119.914 -0.032 0.000 3.592 308 V HA 0.310 4.431 4.120 0.000 0.000 0.272 308 V C 0.633 176.722 176.094 -0.010 0.000 1.228 308 V CA 0.627 62.920 62.300 -0.011 0.000 1.173 308 V CB -1.445 30.377 31.823 -0.003 0.000 0.873 308 V HN 0.736 nan 8.190 nan 0.000 0.476 309 N N -0.020 118.670 118.700 -0.016 0.000 2.118 309 N HA 0.309 5.049 4.740 0.000 0.000 0.226 309 N C 1.185 176.690 175.510 -0.009 0.000 1.305 309 N CA 0.958 54.001 53.050 -0.011 0.000 0.890 309 N CB 1.627 40.105 38.487 -0.014 0.000 1.118 309 N HN 0.556 nan 8.380 nan 0.000 0.511 310 G N -0.006 108.788 108.800 -0.009 0.000 2.604 310 G HA2 0.310 4.270 3.960 0.000 0.000 0.202 310 G HA3 0.310 4.270 3.960 0.000 0.000 0.202 310 G C -0.002 174.891 174.900 -0.012 0.000 1.212 310 G CA -0.105 44.988 45.100 -0.012 0.000 0.627 310 G HN 0.057 nan 8.290 nan 0.000 0.850 311 I N 2.850 123.419 120.570 -0.001 0.000 2.352 311 I HA 0.391 4.561 4.170 0.000 0.000 0.290 311 I C -0.300 175.820 176.117 0.005 0.000 1.036 311 I CA -0.374 60.935 61.300 0.016 0.000 1.336 311 I CB 0.901 38.924 38.000 0.039 0.000 1.407 311 I HN 0.013 nan 8.210 nan 0.000 0.497 312 R N 5.423 125.945 120.500 0.035 0.000 2.750 312 R HA 0.511 4.851 4.340 0.000 0.000 0.281 312 R C -0.826 175.589 176.300 0.192 0.000 0.972 312 R CA -0.957 55.169 56.100 0.042 0.000 0.912 312 R CB 1.635 31.937 30.300 0.003 0.000 1.187 312 R HN 0.610 nan 8.270 nan 0.000 0.464 313 H N 1.648 120.790 119.070 0.120 0.000 2.467 313 H HA 0.520 5.076 4.556 0.000 0.000 0.331 313 H C -0.044 175.346 175.328 0.103 0.000 1.120 313 H CA -0.660 55.460 56.048 0.119 0.000 1.270 313 H CB 1.788 31.635 29.762 0.142 0.000 1.466 313 H HN 0.249 nan 8.280 nan 0.000 0.504 314 I N 1.781 122.411 120.570 0.101 0.000 2.447 314 I HA 0.256 4.426 4.170 0.000 0.000 0.287 314 I C 0.577 176.546 176.117 -0.248 0.000 1.023 314 I CA -0.756 60.491 61.300 -0.090 0.000 1.083 314 I CB 2.000 39.937 38.000 -0.105 0.000 1.245 314 I HN 0.645 nan 8.210 nan 0.000 0.434 315 G N 6.817 115.245 108.800 -0.620 0.000 2.432 315 G HA2 0.613 4.573 3.960 0.000 0.000 0.257 315 G HA3 0.613 4.573 3.960 0.000 0.000 0.257 315 G C -0.685 173.902 174.900 -0.522 0.000 1.238 315 G CA -0.311 44.266 45.100 -0.873 0.000 0.838 315 G HN 0.483 nan 8.290 nan 0.000 0.547 316 L N 1.158 122.225 121.223 -0.260 0.000 2.410 316 L HA 0.733 5.073 4.340 0.000 0.000 0.270 316 L C -0.049 176.747 176.870 -0.123 0.000 0.983 316 L CA -0.868 53.870 54.840 -0.170 0.000 0.822 316 L CB 2.308 44.266 42.059 -0.168 0.000 1.285 316 L HN 0.677 nan 8.230 nan 0.000 0.409 317 A N 2.667 125.395 122.820 -0.154 0.000 2.465 317 A HA 0.930 5.250 4.320 0.000 0.000 0.292 317 A C -1.142 176.427 177.584 -0.026 0.000 1.041 317 A CA -0.161 51.810 52.037 -0.111 0.000 0.718 317 A CB 1.763 20.624 19.000 -0.232 0.000 1.266 317 A HN 0.822 nan 8.150 nan 0.000 0.403 318 A N 2.231 125.097 122.820 0.076 0.000 2.566 318 A HA 0.979 5.299 4.320 0.000 0.000 0.292 318 A C -0.711 177.052 177.584 0.298 0.000 1.112 318 A CA -0.409 51.736 52.037 0.180 0.000 0.707 318 A CB 1.561 20.681 19.000 0.200 0.000 1.302 318 A HN 1.437 nan 8.150 nan 0.000 0.409 319 K N 0.056 120.656 120.400 0.332 0.000 2.512 319 K HA 0.610 4.930 4.320 0.000 0.000 0.263 319 K C -1.052 175.678 176.600 0.217 0.000 0.966 319 K CA -0.756 55.746 56.287 0.359 0.000 0.851 319 K CB 1.553 34.203 32.500 0.251 0.000 1.395 319 K HN 0.856 nan 8.250 nan 0.000 0.440 320 Q N 0.851 120.687 119.800 0.060 0.000 2.230 320 Q HA 0.196 4.536 4.340 0.000 0.000 0.253 320 Q C -0.899 175.085 176.000 -0.028 0.000 0.919 320 Q CA -0.781 54.938 55.803 -0.140 0.000 0.908 320 Q CB 1.511 29.983 28.738 -0.445 0.000 1.245 320 Q HN 0.649 nan 8.270 nan 0.000 0.437 321 E N 3.117 123.302 120.200 -0.024 0.000 2.351 321 E HA 0.120 4.470 4.350 0.000 0.000 0.266 321 E C -0.730 175.870 176.600 -0.000 0.000 1.031 321 E CA -0.480 55.923 56.400 0.005 0.000 0.911 321 E CB 0.530 30.236 29.700 0.009 0.000 0.986 321 E HN 0.432 nan 8.360 nan 0.000 0.446 322 L N 2.734 123.968 121.223 0.018 0.000 2.642 322 L HA 0.541 4.881 4.340 0.000 0.000 0.229 322 L C 0.702 177.580 176.870 0.012 0.000 1.179 322 L CA -0.317 54.533 54.840 0.018 0.000 0.834 322 L CB -0.127 41.954 42.059 0.037 0.000 1.515 322 L HN 0.940 nan 8.230 nan 0.000 0.512 323 E N 0.000 120.207 120.200 0.012 0.000 2.725 323 E HA 0.000 4.350 4.350 0.000 0.000 0.291 323 E CA 0.000 56.404 56.400 0.007 0.000 0.976 323 E CB 0.000 29.701 29.700 0.002 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440