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 2ipx_1_A DATA FIRST_RESID 89 DATA SEQUENCE VEPHRHEGVF ICRXXXXXLV TKNLVPGESV YGEKRVSISX XXXKIEYRAW DATA SEQUENCE NPFRSKLAAA ILGGVDQIHI KPGAKVLYLG AASGTTVSHV SDIVGPDGLV DATA SEQUENCE YAVEFSHRSG RDLINLAKKR TNIIPVIEDA RHPHKYRXLI AXVDVIFADV DATA SEQUENCE AQPDQTRIVA LNAHTFLRNG GHFVISIKAN CIDSTASAEA VFASEVKKXQ DATA SEQUENCE QENXKPQEQL TLEPYERDHA VVVGVYRP 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 89 V HA 0.000 nan 4.120 nan 0.000 0.244 89 V C 0.000 176.042 176.094 -0.087 0.000 1.182 89 V CA 0.000 62.186 62.300 -0.190 0.000 1.235 89 V CB 0.000 31.485 31.823 -0.563 0.000 1.184 90 E N 4.451 124.655 120.200 0.006 0.000 2.369 90 E HA 0.758 5.107 4.350 -0.000 0.000 0.270 90 E C -3.135 173.586 176.600 0.202 0.000 0.909 90 E CA -2.567 53.889 56.400 0.094 0.000 0.775 90 E CB 2.993 32.716 29.700 0.038 0.000 1.270 90 E HN 0.374 nan 8.360 nan 0.000 0.445 91 P HA 0.000 nan 4.420 nan 0.000 0.271 91 P C -0.708 176.552 177.300 -0.067 0.000 1.216 91 P CA 0.099 63.176 63.100 -0.038 0.000 0.771 91 P CB 0.351 32.022 31.700 -0.048 0.000 0.864 92 H N 3.406 122.344 119.070 -0.219 0.000 2.603 92 H HA 0.154 4.709 4.556 -0.000 0.000 0.370 92 H C 1.509 176.724 175.328 -0.189 0.000 1.225 92 H CA -0.098 55.857 56.048 -0.156 0.000 1.410 92 H CB 0.906 30.604 29.762 -0.108 0.000 1.495 92 H HN 0.370 nan 8.280 nan 0.000 0.602 93 R N 0.624 120.861 120.500 -0.438 0.000 2.119 93 R HA -0.132 4.208 4.340 -0.000 0.000 0.246 93 R C 0.051 176.267 176.300 -0.140 0.000 1.146 93 R CA 1.144 57.059 56.100 -0.310 0.000 0.962 93 R CB -0.166 29.850 30.300 -0.473 0.000 0.863 93 R HN 0.562 nan 8.270 nan 0.000 0.442 94 H N 1.369 120.575 119.070 0.227 0.000 2.878 94 H HA 0.039 4.595 4.556 -0.000 0.000 0.290 94 H C -0.367 174.935 175.328 -0.044 0.000 1.065 94 H CA -0.110 55.972 56.048 0.057 0.000 1.477 94 H CB 0.457 30.234 29.762 0.024 0.000 1.484 94 H HN 0.303 nan 8.280 nan 0.000 0.504 95 E N 1.353 121.580 120.200 0.045 0.000 2.452 95 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 95 E C 0.813 177.380 176.600 -0.055 0.000 0.987 95 E CA 0.850 57.224 56.400 -0.043 0.000 0.926 95 E CB 0.303 30.000 29.700 -0.006 0.000 0.934 95 E HN 0.960 nan 8.360 nan 0.000 0.452 96 G N 2.589 111.299 108.800 -0.149 0.000 2.199 96 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 96 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 96 G C 0.030 174.891 174.900 -0.065 0.000 0.982 96 G CA 0.236 45.314 45.100 -0.035 0.000 0.632 96 G HN 0.494 nan 8.290 nan 0.000 0.529 97 V N 0.639 120.412 119.914 -0.235 0.000 2.547 97 V HA 0.859 4.979 4.120 -0.000 0.000 0.299 97 V C -0.094 175.782 176.094 -0.364 0.000 1.040 97 V CA -0.676 61.582 62.300 -0.071 0.000 0.913 97 V CB 1.528 33.368 31.823 0.028 0.000 0.992 97 V HN 0.227 nan 8.190 nan 0.000 0.449 98 F N 3.126 123.172 119.950 0.161 0.000 2.603 98 F HA 0.705 5.232 4.527 0.000 0.000 0.317 98 F C -0.388 175.451 175.800 0.066 0.000 1.066 98 F CA -0.825 57.225 58.000 0.084 0.000 0.941 98 F CB 2.109 41.081 39.000 -0.047 0.000 1.291 98 F HN 0.340 nan 8.300 nan 0.000 0.472 99 I N 1.663 122.359 120.570 0.210 0.000 2.411 99 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 99 I C -0.527 175.616 176.117 0.043 0.000 1.012 99 I CA -0.352 61.026 61.300 0.130 0.000 1.119 99 I CB 1.166 39.251 38.000 0.142 0.000 1.261 99 I HN 0.745 nan 8.210 nan 0.000 0.448 100 C N 8.815 128.128 119.300 0.021 0.000 3.506 100 C HA 0.474 4.934 4.460 -0.000 0.000 0.578 100 C C 1.071 176.065 174.990 0.006 0.000 1.153 100 C CA 0.069 59.077 59.018 -0.016 0.000 1.248 100 C CB -3.017 24.721 27.740 -0.003 0.000 1.532 100 C HN 1.023 nan 8.230 nan 0.000 0.646 108 V N -0.644 119.438 119.914 0.280 0.000 3.159 108 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 108 V C -0.567 175.789 176.094 0.438 0.000 1.190 108 V CA -0.175 62.322 62.300 0.329 0.000 1.037 108 V CB 2.177 34.131 31.823 0.218 0.000 1.060 108 V HN 0.912 nan 8.190 nan 0.000 0.437 109 T N -0.832 113.952 114.554 0.382 0.000 2.887 109 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 109 T C -0.543 174.316 174.700 0.265 0.000 1.021 109 T CA -0.755 61.555 62.100 0.351 0.000 1.000 109 T CB 1.817 70.742 68.868 0.095 0.000 1.034 109 T HN 1.084 nan 8.240 nan 0.000 0.467 110 K N 1.998 122.507 120.400 0.182 0.000 2.379 110 K HA 0.087 4.407 4.320 -0.000 0.000 0.284 110 K C 0.037 176.523 176.600 -0.190 0.000 1.044 110 K CA -0.487 55.662 56.287 -0.230 0.000 0.974 110 K CB 0.221 32.533 32.500 -0.314 0.000 0.962 110 K HN 0.581 nan 8.250 nan 0.000 0.474 111 N N 4.442 122.988 118.700 -0.257 0.000 2.438 111 N HA -0.065 4.675 4.740 -0.000 0.000 0.267 111 N C 0.748 176.150 175.510 -0.180 0.000 1.222 111 N CA 0.103 53.035 53.050 -0.197 0.000 0.930 111 N CB 0.636 39.011 38.487 -0.187 0.000 1.083 111 N HN 0.614 nan 8.380 nan 0.000 0.476 112 L N 4.411 125.541 121.223 -0.155 0.000 2.275 112 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 112 L C 0.205 177.001 176.870 -0.123 0.000 1.119 112 L CA 1.076 55.839 54.840 -0.130 0.000 0.790 112 L CB 0.361 42.346 42.059 -0.124 0.000 0.919 112 L HN 0.406 nan 8.230 nan 0.000 0.443 113 V N 0.923 120.758 119.914 -0.131 0.000 2.313 113 V HA 0.320 4.440 4.120 -0.000 0.000 0.262 113 V C -2.275 173.749 176.094 -0.117 0.000 1.011 113 V CA -1.546 60.686 62.300 -0.114 0.000 0.858 113 V CB 0.376 32.134 31.823 -0.109 0.000 1.104 113 V HN 0.058 nan 8.190 nan 0.000 0.456 114 P HA 0.168 nan 4.420 nan 0.000 0.265 114 P C 1.213 178.456 177.300 -0.095 0.000 1.187 114 P CA 1.719 64.749 63.100 -0.117 0.000 0.766 114 P CB 0.655 32.286 31.700 -0.114 0.000 0.820 115 G N 0.899 109.645 108.800 -0.090 0.000 2.205 115 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 115 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 115 G C 0.005 174.860 174.900 -0.076 0.000 0.980 115 G CA -0.185 44.871 45.100 -0.074 0.000 0.632 115 G HN 0.540 nan 8.290 nan 0.000 0.533 116 E N 0.828 120.973 120.200 -0.091 0.000 2.166 116 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 116 E C -0.531 175.996 176.600 -0.121 0.000 0.941 116 E CA -0.248 56.095 56.400 -0.096 0.000 0.784 116 E CB 1.680 31.322 29.700 -0.096 0.000 1.115 116 E HN 0.148 nan 8.360 nan 0.000 0.399 117 S N 1.282 116.908 115.700 -0.123 0.000 2.525 117 S HA 0.260 4.730 4.470 -0.000 0.000 0.290 117 S C 1.244 175.741 174.600 -0.171 0.000 1.152 117 S CA -0.644 57.452 58.200 -0.175 0.000 1.072 117 S CB 1.734 64.832 63.200 -0.170 0.000 1.027 117 S HN 0.295 nan 8.310 nan 0.000 0.500 118 V N 1.810 121.579 119.914 -0.243 0.000 2.426 118 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 118 V C 0.670 176.755 176.094 -0.014 0.000 1.036 118 V CA 1.260 63.483 62.300 -0.128 0.000 1.044 118 V CB -0.466 31.307 31.823 -0.083 0.000 0.688 118 V HN 1.009 nan 8.190 nan 0.000 0.462 119 Y N -1.273 119.010 120.300 -0.027 0.000 2.721 119 Y HA 0.711 5.261 4.550 -0.000 0.000 0.251 119 Y C 0.971 176.881 175.900 0.016 0.000 1.136 119 Y CA -0.168 57.931 58.100 -0.000 0.000 1.142 119 Y CB 0.329 38.799 38.460 0.016 0.000 1.212 119 Y HN 0.133 nan 8.280 nan 0.000 0.565 120 G N 0.351 109.074 108.800 -0.127 0.000 2.175 120 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 120 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 120 G C 0.079 174.905 174.900 -0.124 0.000 0.982 120 G CA 0.052 45.108 45.100 -0.073 0.000 0.641 120 G HN 0.633 nan 8.290 nan 0.000 0.527 121 E N 1.440 121.442 120.200 -0.329 0.000 2.415 121 E HA 0.293 4.643 4.350 -0.000 0.000 0.262 121 E C 0.039 176.566 176.600 -0.123 0.000 1.038 121 E CA 0.034 56.300 56.400 -0.223 0.000 0.921 121 E CB 0.917 30.386 29.700 -0.386 0.000 0.950 121 E HN 0.254 nan 8.360 nan 0.000 0.438 122 K N 2.169 122.548 120.400 -0.035 0.000 2.107 122 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 122 K C 0.649 177.247 176.600 -0.003 0.000 1.012 122 K CA -0.420 55.858 56.287 -0.016 0.000 0.920 122 K CB 0.954 33.462 32.500 0.013 0.000 1.033 122 K HN 0.699 nan 8.250 nan 0.000 0.478 123 R N -1.544 118.955 120.500 -0.002 0.000 2.836 123 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 123 R C -0.827 175.491 176.300 0.029 0.000 1.010 123 R CA -0.956 55.154 56.100 0.017 0.000 0.930 123 R CB 1.021 31.312 30.300 -0.015 0.000 1.218 123 R HN 0.308 nan 8.270 nan 0.000 0.473 124 V N -1.706 118.245 119.914 0.060 0.000 2.709 124 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 124 V C -0.585 175.560 176.094 0.084 0.000 1.062 124 V CA -0.732 61.608 62.300 0.067 0.000 0.901 124 V CB 1.935 33.803 31.823 0.074 0.000 1.003 124 V HN 0.795 nan 8.190 nan 0.000 0.425 125 S N 5.138 120.867 115.700 0.048 0.000 2.475 125 S HA 0.806 5.275 4.470 -0.000 0.000 0.298 125 S C -0.560 174.073 174.600 0.054 0.000 1.119 125 S CA -0.538 57.681 58.200 0.032 0.000 1.085 125 S CB 1.178 64.374 63.200 -0.008 0.000 1.028 125 S HN 0.668 nan 8.310 nan 0.000 0.489 126 I N 3.202 123.815 120.570 0.072 0.000 2.436 126 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 126 I C 0.573 176.711 176.117 0.036 0.000 1.010 126 I CA -0.551 60.793 61.300 0.073 0.000 1.098 126 I CB 1.319 39.404 38.000 0.143 0.000 1.266 126 I HN 0.681 nan 8.210 nan 0.000 0.434 133 I N 2.699 123.206 120.570 -0.105 0.000 2.330 133 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 133 I C -0.665 175.261 176.117 -0.318 0.000 1.001 133 I CA -0.519 60.639 61.300 -0.236 0.000 1.193 133 I CB 1.649 39.504 38.000 -0.242 0.000 1.345 133 I HN 0.184 nan 8.210 nan 0.000 0.461 134 E N 6.064 126.022 120.200 -0.404 0.000 2.191 134 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 134 E C -1.700 174.584 176.600 -0.526 0.000 0.972 134 E CA -0.532 55.680 56.400 -0.313 0.000 0.804 134 E CB 1.225 30.811 29.700 -0.189 0.000 1.110 134 E HN 0.407 nan 8.360 nan 0.000 0.394 135 Y N 1.817 122.052 120.300 -0.108 0.000 2.485 135 Y HA 0.458 5.007 4.550 -0.000 0.000 0.345 135 Y C 0.093 175.969 175.900 -0.041 0.000 0.998 135 Y CA -1.012 57.031 58.100 -0.094 0.000 1.059 135 Y CB 1.701 40.100 38.460 -0.100 0.000 1.234 135 Y HN 0.318 nan 8.280 nan 0.000 0.461 136 R N 1.308 121.896 120.500 0.146 0.000 2.460 136 R HA 0.715 5.055 4.340 -0.000 0.000 0.303 136 R C -0.564 175.866 176.300 0.218 0.000 0.968 136 R CA -1.094 55.073 56.100 0.112 0.000 0.889 136 R CB 1.627 31.938 30.300 0.020 0.000 1.123 136 R HN 0.802 nan 8.270 nan 0.000 0.455 137 A N 2.548 125.475 122.820 0.178 0.000 2.565 137 A HA -0.030 4.290 4.320 -0.000 0.000 0.237 137 A C -0.982 176.801 177.584 0.330 0.000 1.053 137 A CA 0.378 52.542 52.037 0.212 0.000 0.755 137 A CB -0.005 19.086 19.000 0.151 0.000 0.980 137 A HN 0.711 nan 8.150 nan 0.000 0.506 138 W N 4.526 125.824 121.300 -0.004 0.000 2.391 138 W HA 0.307 4.967 4.660 -0.000 0.000 0.312 138 W C -0.595 175.832 176.519 -0.154 0.000 1.003 138 W CA -1.486 55.701 57.345 -0.263 0.000 1.375 138 W CB 0.784 29.967 29.460 -0.462 0.000 1.253 138 W HN 0.723 nan 8.180 nan 0.000 0.416 139 N N 7.473 126.274 118.700 0.167 0.000 2.422 139 N HA 0.137 4.877 4.740 -0.000 0.000 0.264 139 N C -1.477 173.925 175.510 -0.181 0.000 1.063 139 N CA -1.133 51.948 53.050 0.051 0.000 0.959 139 N CB 2.179 40.788 38.487 0.204 0.000 1.087 139 N HN 0.186 nan 8.380 nan 0.000 0.483 140 P HA -0.033 nan 4.420 nan 0.000 0.229 140 P C 0.905 177.806 177.300 -0.664 0.000 1.160 140 P CA 0.822 63.438 63.100 -0.807 0.000 0.777 140 P CB 0.005 30.848 31.700 -1.427 0.000 0.814 141 F N 0.449 120.278 119.950 -0.203 0.000 2.456 141 F HA 0.070 4.597 4.527 0.000 0.000 0.298 141 F C 2.586 178.369 175.800 -0.028 0.000 1.104 141 F CA 0.885 58.881 58.000 -0.006 0.000 1.435 141 F CB -0.389 38.660 39.000 0.083 0.000 1.078 141 F HN -0.174 nan 8.300 nan 0.000 0.546 142 R N -1.245 119.319 120.500 0.107 0.000 2.175 142 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 142 R C 0.616 176.923 176.300 0.012 0.000 1.018 142 R CA 0.483 56.619 56.100 0.060 0.000 1.029 142 R CB 0.150 30.483 30.300 0.054 0.000 0.959 142 R HN 0.008 nan 8.270 nan 0.000 0.480 143 S N 0.478 116.150 115.700 -0.047 0.000 2.530 143 S HA 0.247 4.717 4.470 -0.000 0.000 0.322 143 S C 0.259 174.775 174.600 -0.139 0.000 1.085 143 S CA -0.641 57.549 58.200 -0.015 0.000 1.096 143 S CB 1.495 64.767 63.200 0.120 0.000 0.988 143 S HN -0.041 nan 8.310 nan 0.000 0.466 144 K N 3.101 123.484 120.400 -0.028 0.000 2.147 144 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 144 K C 1.664 178.225 176.600 -0.065 0.000 1.049 144 K CA 1.033 57.273 56.287 -0.078 0.000 0.936 144 K CB -0.204 32.299 32.500 0.004 0.000 0.722 144 K HN 0.567 nan 8.250 nan 0.000 0.446 145 L N 0.506 121.738 121.223 0.015 0.000 2.027 145 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 145 L C 2.033 178.637 176.870 -0.444 0.000 1.074 145 L CA 1.839 56.649 54.840 -0.049 0.000 0.745 145 L CB -0.920 41.165 42.059 0.043 0.000 0.898 145 L HN 0.159 nan 8.230 nan 0.000 0.433 146 A N -0.280 122.011 122.820 -0.883 0.000 1.917 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 146 A C 2.467 179.569 177.584 -0.803 0.000 1.182 146 A CA 2.189 53.418 52.037 -1.346 0.000 0.633 146 A CB -1.286 16.700 19.000 -1.691 0.000 0.819 146 A HN 0.594 nan 8.150 nan 0.000 0.448 147 A N -0.273 122.156 122.820 -0.652 0.000 1.908 147 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 147 A C 2.531 179.942 177.584 -0.289 0.000 1.181 147 A CA 2.299 53.997 52.037 -0.565 0.000 0.627 147 A CB -1.072 17.678 19.000 -0.416 0.000 0.818 147 A HN 1.132 nan 8.150 nan 0.000 0.445 148 A N -0.088 122.592 122.820 -0.233 0.000 1.877 148 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 148 A C 2.138 179.649 177.584 -0.123 0.000 1.186 148 A CA 1.544 53.503 52.037 -0.130 0.000 0.620 148 A CB -0.624 18.325 19.000 -0.084 0.000 0.822 148 A HN 0.505 nan 8.150 nan 0.000 0.443 149 I N -0.341 120.104 120.570 -0.208 0.000 2.142 149 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 149 I C 2.407 178.468 176.117 -0.093 0.000 1.078 149 I CA 1.308 62.517 61.300 -0.152 0.000 1.343 149 I CB -0.404 37.405 38.000 -0.318 0.000 1.046 149 I HN 0.285 nan 8.210 nan 0.000 0.405 150 L N 0.436 121.550 121.223 -0.183 0.000 2.079 150 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 150 L C 2.429 179.299 176.870 -0.000 0.000 1.081 150 L CA 1.477 56.269 54.840 -0.080 0.000 0.752 150 L CB -0.985 40.995 42.059 -0.132 0.000 0.896 150 L HN 0.363 nan 8.230 nan 0.000 0.433 151 G N -1.281 107.513 108.800 -0.010 0.000 2.776 151 G HA2 0.175 4.135 3.960 -0.000 0.000 0.209 151 G HA3 0.175 4.135 3.960 -0.000 0.000 0.209 151 G C 1.166 176.071 174.900 0.009 0.000 1.145 151 G CA 0.492 45.599 45.100 0.013 0.000 0.791 151 G HN 0.552 nan 8.290 nan 0.000 0.530 152 G N -1.147 107.666 108.800 0.022 0.000 2.130 152 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 152 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 152 G C 0.374 175.300 174.900 0.042 0.000 0.999 152 G CA 0.032 45.152 45.100 0.034 0.000 0.686 152 G HN 1.003 nan 8.290 nan 0.000 0.515 153 V N 0.450 120.391 119.914 0.046 0.000 2.681 153 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 153 V C 1.715 177.869 176.094 0.100 0.000 1.077 153 V CA 1.654 63.979 62.300 0.041 0.000 1.224 153 V CB 1.056 32.878 31.823 -0.002 0.000 0.879 153 V HN 0.510 nan 8.190 nan 0.000 0.494 154 D N 3.767 124.196 120.400 0.050 0.000 2.097 154 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 154 D C 0.544 176.903 176.300 0.098 0.000 0.984 154 D CA 1.493 55.525 54.000 0.054 0.000 0.826 154 D CB 0.249 41.054 40.800 0.008 0.000 0.973 154 D HN 0.667 nan 8.370 nan 0.000 0.460 155 Q N -0.543 119.230 119.800 -0.044 0.000 2.372 155 Q HA 0.341 4.681 4.340 -0.000 0.000 0.273 155 Q C 0.456 176.212 176.000 -0.406 0.000 1.078 155 Q CA -0.438 55.194 55.803 -0.286 0.000 0.806 155 Q CB 2.331 30.733 28.738 -0.560 0.000 1.332 155 Q HN 0.362 nan 8.270 nan 0.000 0.435 156 I N -2.317 117.914 120.570 -0.565 0.000 4.323 156 I HA 0.152 4.321 4.170 -0.000 0.000 0.328 156 I C 0.349 176.353 176.117 -0.189 0.000 1.310 156 I CA 0.075 61.164 61.300 -0.352 0.000 1.186 156 I CB 0.308 38.073 38.000 -0.391 0.000 1.130 156 I HN 0.598 nan 8.210 nan 0.000 0.411 157 H N 1.179 120.162 119.070 -0.145 0.000 4.807 157 H HA -0.186 4.370 4.556 -0.000 0.000 0.103 157 H C 0.641 175.956 175.328 -0.021 0.000 0.622 157 H CA 1.644 57.628 56.048 -0.106 0.000 1.203 157 H CB -1.626 28.050 29.762 -0.143 0.000 0.637 157 H HN 0.386 nan 8.280 nan 0.000 0.601 158 I N 4.096 124.709 120.570 0.071 0.000 2.505 158 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 158 I C 0.860 176.990 176.117 0.021 0.000 1.104 158 I CA 0.811 62.145 61.300 0.058 0.000 1.387 158 I CB 0.369 38.395 38.000 0.045 0.000 1.404 158 I HN 0.214 nan 8.210 nan 0.000 0.528 159 K N 6.362 126.784 120.400 0.037 0.000 2.578 159 K HA 0.586 4.906 4.320 -0.000 0.000 0.287 159 K C -3.151 173.470 176.600 0.035 0.000 1.010 159 K CA -2.022 54.283 56.287 0.030 0.000 0.889 159 K CB 1.301 33.820 32.500 0.032 0.000 1.514 159 K HN -0.045 nan 8.250 nan 0.000 0.424 160 P HA -0.023 nan 4.420 nan 0.000 0.261 160 P C 0.583 177.904 177.300 0.036 0.000 1.173 160 P CA 1.997 65.118 63.100 0.034 0.000 0.760 160 P CB 0.404 32.129 31.700 0.041 0.000 0.783 161 G N 1.857 110.675 108.800 0.029 0.000 2.234 161 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 161 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 161 G C 0.500 175.427 174.900 0.045 0.000 0.987 161 G CA 0.054 45.173 45.100 0.033 0.000 0.625 161 G HN 0.860 nan 8.290 nan 0.000 0.532 162 A N 0.269 123.121 122.820 0.053 0.000 2.483 162 A HA 0.547 4.867 4.320 -0.000 0.000 0.238 162 A C 0.463 178.095 177.584 0.079 0.000 1.070 162 A CA 0.476 52.559 52.037 0.077 0.000 0.770 162 A CB 0.359 19.412 19.000 0.088 0.000 1.008 162 A HN 0.229 nan 8.150 nan 0.000 0.497 163 K N 1.795 122.262 120.400 0.112 0.000 2.263 163 K HA 0.499 4.819 4.320 -0.000 0.000 0.272 163 K C -1.063 175.650 176.600 0.189 0.000 1.033 163 K CA -0.361 56.016 56.287 0.150 0.000 0.884 163 K CB 1.293 33.914 32.500 0.201 0.000 1.107 163 K HN 0.325 nan 8.250 nan 0.000 0.460 164 V N 3.913 123.947 119.914 0.200 0.000 2.448 164 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 164 V C -0.601 175.665 176.094 0.286 0.000 1.025 164 V CA -1.135 61.293 62.300 0.213 0.000 0.859 164 V CB 1.780 33.709 31.823 0.177 0.000 0.988 164 V HN 0.522 nan 8.190 nan 0.000 0.431 165 L N 5.790 127.151 121.223 0.229 0.000 2.255 165 L HA 0.465 4.804 4.340 -0.000 0.000 0.289 165 L C -0.964 176.031 176.870 0.209 0.000 1.046 165 L CA -0.110 54.839 54.840 0.181 0.000 0.816 165 L CB 0.422 42.502 42.059 0.035 0.000 1.197 165 L HN 0.668 nan 8.230 nan 0.000 0.427 166 Y N 5.988 126.358 120.300 0.118 0.000 2.417 166 Y HA 0.502 5.053 4.550 0.000 0.000 0.336 166 Y C -0.778 175.179 175.900 0.096 0.000 0.961 166 Y CA -0.819 57.374 58.100 0.154 0.000 1.215 166 Y CB 0.813 39.341 38.460 0.113 0.000 1.120 166 Y HN 0.517 nan 8.280 nan 0.000 0.499 167 L N 6.353 127.660 121.223 0.140 0.000 2.260 167 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 167 L C 0.710 177.668 176.870 0.146 0.000 1.057 167 L CA -0.313 54.582 54.840 0.092 0.000 0.811 167 L CB 0.958 43.006 42.059 -0.017 0.000 1.184 167 L HN 1.020 nan 8.230 nan 0.000 0.429 168 G N 2.413 111.322 108.800 0.182 0.000 2.356 168 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.233 168 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.233 168 G C 0.698 175.810 174.900 0.353 0.000 1.105 168 G CA -0.010 45.209 45.100 0.198 0.000 0.861 168 G HN 0.847 nan 8.290 nan 0.000 0.493 169 A N -0.570 122.401 122.820 0.252 0.000 2.121 169 A HA 0.605 4.925 4.320 -0.000 0.000 0.218 169 A C 2.449 180.022 177.584 -0.018 0.000 1.154 169 A CA 2.135 54.179 52.037 0.013 0.000 0.679 169 A CB -0.422 18.515 19.000 -0.105 0.000 0.795 169 A HN 2.805 nan 8.150 nan 0.000 0.458 170 A N -1.509 121.346 122.820 0.059 0.000 5.584 170 A HA -0.286 4.034 4.320 -0.000 0.000 0.303 170 A C 1.639 179.221 177.584 -0.004 0.000 1.923 170 A CA 1.693 53.758 52.037 0.047 0.000 0.717 170 A CB -1.867 17.169 19.000 0.059 0.000 1.281 170 A HN 0.927 nan 8.150 nan 0.000 0.379 171 S N 0.108 115.799 115.700 -0.016 0.000 2.562 171 S HA 0.403 4.873 4.470 -0.000 0.000 0.221 171 S C 1.647 176.213 174.600 -0.058 0.000 0.975 171 S CA 1.581 59.765 58.200 -0.027 0.000 0.918 171 S CB 0.158 63.352 63.200 -0.011 0.000 0.772 171 S HN 2.560 nan 8.310 nan 0.000 0.531 172 G N 1.212 109.952 108.800 -0.100 0.000 2.148 172 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.203 172 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.203 172 G C 0.883 175.706 174.900 -0.129 0.000 0.993 172 G CA 0.734 45.745 45.100 -0.149 0.000 0.661 172 G HN 0.572 nan 8.290 nan 0.000 0.518 173 T N -2.229 112.245 114.554 -0.134 0.000 2.643 173 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 173 T C 2.225 176.918 174.700 -0.011 0.000 1.045 173 T CA 2.728 64.712 62.100 -0.193 0.000 1.155 173 T CB -0.781 67.722 68.868 -0.609 0.000 0.863 173 T HN 0.287 nan 8.240 nan 0.000 0.420 174 T N 1.663 116.216 114.554 -0.001 0.000 2.777 174 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 174 T C 2.165 176.796 174.700 -0.114 0.000 1.040 174 T CA 1.112 63.276 62.100 0.106 0.000 1.141 174 T CB -0.693 68.294 68.868 0.198 0.000 0.868 174 T HN 0.224 nan 8.240 nan 0.000 0.444 175 V N 2.511 122.201 119.914 -0.372 0.000 2.324 175 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 175 V C 2.854 178.778 176.094 -0.283 0.000 1.060 175 V CA 2.203 64.226 62.300 -0.462 0.000 1.042 175 V CB -1.070 30.422 31.823 -0.552 0.000 0.650 175 V HN 0.708 nan 8.190 nan 0.000 0.450 176 S N -0.730 114.822 115.700 -0.246 0.000 2.383 176 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 176 S C 1.905 176.248 174.600 -0.428 0.000 1.030 176 S CA 1.756 59.778 58.200 -0.296 0.000 1.002 176 S CB -0.701 62.340 63.200 -0.264 0.000 0.829 176 S HN 0.736 nan 8.310 nan 0.000 0.467 177 H N 0.835 119.687 119.070 -0.364 0.000 2.395 177 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 177 H C 2.463 177.469 175.328 -0.537 0.000 1.070 177 H CA 1.464 57.117 56.048 -0.658 0.000 1.356 177 H CB -0.508 28.403 29.762 -1.417 0.000 1.401 177 H HN 0.330 nan 8.280 nan 0.000 0.524 178 V N 0.715 120.468 119.914 -0.269 0.000 2.287 178 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 178 V C 2.796 178.804 176.094 -0.143 0.000 1.053 178 V CA 1.966 64.166 62.300 -0.166 0.000 1.027 178 V CB -0.733 31.045 31.823 -0.075 0.000 0.646 178 V HN 0.403 nan 8.190 nan 0.000 0.447 179 S N -0.164 115.435 115.700 -0.169 0.000 2.365 179 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 179 S C 1.790 176.308 174.600 -0.136 0.000 1.039 179 S CA 2.136 60.246 58.200 -0.150 0.000 1.033 179 S CB -0.534 62.562 63.200 -0.172 0.000 0.887 179 S HN 0.654 nan 8.310 nan 0.000 0.447 180 D N 1.146 121.444 120.400 -0.171 0.000 2.104 180 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 180 D C 1.922 178.187 176.300 -0.059 0.000 0.994 180 D CA 1.462 55.386 54.000 -0.126 0.000 0.830 180 D CB -0.483 40.228 40.800 -0.148 0.000 0.959 180 D HN 0.496 nan 8.370 nan 0.000 0.452 181 I N 0.721 121.246 120.570 -0.074 0.000 2.142 181 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 181 I C 2.551 178.668 176.117 -0.001 0.000 1.078 181 I CA 0.980 62.270 61.300 -0.017 0.000 1.343 181 I CB -0.362 37.613 38.000 -0.041 0.000 1.046 181 I HN -0.023 nan 8.210 nan 0.000 0.405 182 V N -0.610 119.291 119.914 -0.023 0.000 2.667 182 V HA 0.219 4.339 4.120 -0.000 0.000 0.252 182 V C 1.252 177.339 176.094 -0.011 0.000 1.065 182 V CA 0.596 62.891 62.300 -0.008 0.000 1.083 182 V CB -1.664 30.152 31.823 -0.012 0.000 0.692 182 V HN 0.614 nan 8.190 nan 0.000 0.468 183 G N 0.248 109.031 108.800 -0.028 0.000 2.750 183 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 183 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 183 G C -1.287 173.591 174.900 -0.037 0.000 1.367 183 G CA -0.076 45.008 45.100 -0.027 0.000 0.871 183 G HN 0.369 nan 8.290 nan 0.000 0.560 184 P HA 0.062 nan 4.420 nan 0.000 0.218 184 P C 0.965 178.246 177.300 -0.031 0.000 1.149 184 P CA 1.743 64.821 63.100 -0.037 0.000 0.817 184 P CB 0.052 31.733 31.700 -0.031 0.000 0.785 185 D N -1.604 118.785 120.400 -0.018 0.000 2.349 185 D HA 0.136 4.776 4.640 -0.000 0.000 0.214 185 D C 1.288 177.584 176.300 -0.007 0.000 1.063 185 D CA 0.354 54.349 54.000 -0.009 0.000 0.847 185 D CB -0.017 40.785 40.800 0.004 0.000 0.933 185 D HN 0.091 nan 8.370 nan 0.000 0.513 186 G N -0.021 108.769 108.800 -0.016 0.000 2.531 186 G HA2 0.684 4.644 3.960 -0.000 0.000 0.313 186 G HA3 0.684 4.644 3.960 -0.000 0.000 0.313 186 G C -0.691 174.176 174.900 -0.054 0.000 1.238 186 G CA -0.420 44.671 45.100 -0.014 0.000 0.994 186 G HN 0.068 nan 8.290 nan 0.000 0.493 187 L N -0.827 120.358 121.223 -0.064 0.000 2.445 187 L HA 0.479 4.819 4.340 -0.000 0.000 0.262 187 L C -0.998 175.779 176.870 -0.155 0.000 0.974 187 L CA -1.001 53.734 54.840 -0.174 0.000 0.822 187 L CB 2.756 44.636 42.059 -0.297 0.000 1.339 187 L HN 0.242 nan 8.230 nan 0.000 0.409 188 V N 1.927 121.707 119.914 -0.222 0.000 2.349 188 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 188 V C -1.055 174.924 176.094 -0.192 0.000 1.014 188 V CA -0.612 61.615 62.300 -0.122 0.000 0.826 188 V CB 1.071 32.839 31.823 -0.090 0.000 1.009 188 V HN 0.415 nan 8.190 nan 0.000 0.431 189 Y N 2.919 123.205 120.300 -0.022 0.000 2.452 189 Y HA 0.576 5.126 4.550 -0.000 0.000 0.348 189 Y C 0.768 176.640 175.900 -0.047 0.000 0.985 189 Y CA -0.328 57.731 58.100 -0.067 0.000 1.214 189 Y CB 1.183 39.573 38.460 -0.116 0.000 1.136 189 Y HN 0.689 nan 8.280 nan 0.000 0.523 190 A N 4.440 127.279 122.820 0.032 0.000 2.412 190 A HA 0.578 4.898 4.320 -0.000 0.000 0.334 190 A C -0.768 176.794 177.584 -0.037 0.000 1.419 190 A CA -0.635 51.397 52.037 -0.008 0.000 0.930 190 A CB -0.241 18.694 19.000 -0.109 0.000 1.149 190 A HN 0.535 nan 8.150 nan 0.000 0.515 191 V N 2.631 122.536 119.914 -0.013 0.000 2.406 191 V HA 0.497 4.617 4.120 -0.000 0.000 0.272 191 V C -0.018 176.063 176.094 -0.021 0.000 1.043 191 V CA -0.085 62.148 62.300 -0.110 0.000 0.915 191 V CB 0.901 32.607 31.823 -0.195 0.000 0.988 191 V HN 0.920 nan 8.190 nan 0.000 0.466 192 E N 3.844 124.028 120.200 -0.026 0.000 2.291 192 E HA 0.324 4.673 4.350 -0.000 0.000 0.276 192 E C -0.152 176.537 176.600 0.149 0.000 0.896 192 E CA -0.701 55.738 56.400 0.065 0.000 0.774 192 E CB 1.377 31.104 29.700 0.044 0.000 1.227 192 E HN 0.472 nan 8.360 nan 0.000 0.413 193 F N 2.070 122.005 119.950 -0.025 0.000 2.754 193 F HA 0.367 4.895 4.527 0.000 0.000 0.297 193 F C 0.813 176.609 175.800 -0.006 0.000 1.122 193 F CA -0.489 57.500 58.000 -0.017 0.000 1.400 193 F CB 0.586 39.612 39.000 0.043 0.000 1.117 193 F HN 0.330 nan 8.300 nan 0.000 0.587 194 S N 1.222 117.013 115.700 0.153 0.000 2.488 194 S HA 0.056 4.525 4.470 -0.000 0.000 0.278 194 S C 1.119 175.706 174.600 -0.021 0.000 1.259 194 S CA -0.444 57.743 58.200 -0.023 0.000 1.061 194 S CB -0.070 63.156 63.200 0.044 0.000 0.910 194 S HN 0.415 nan 8.310 nan 0.000 0.491 195 H N 3.956 122.997 119.070 -0.048 0.000 2.389 195 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 195 H C 2.227 177.547 175.328 -0.013 0.000 1.081 195 H CA 1.708 57.742 56.048 -0.022 0.000 1.345 195 H CB 0.172 29.916 29.762 -0.031 0.000 1.393 195 H HN 0.579 nan 8.280 nan 0.000 0.520 196 R N 1.114 121.667 120.500 0.088 0.000 2.070 196 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 196 R C 2.463 178.780 176.300 0.028 0.000 1.137 196 R CA 1.816 57.945 56.100 0.048 0.000 0.945 196 R CB -0.643 29.677 30.300 0.033 0.000 0.845 196 R HN 0.011 nan 8.270 nan 0.000 0.430 197 S N -0.272 115.444 115.700 0.026 0.000 2.370 197 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 197 S C 1.926 176.523 174.600 -0.005 0.000 1.033 197 S CA 1.256 59.467 58.200 0.018 0.000 1.011 197 S CB -0.851 62.372 63.200 0.039 0.000 0.852 197 S HN 0.694 nan 8.310 nan 0.000 0.457 198 G N 1.936 110.722 108.800 -0.024 0.000 2.505 198 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 198 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 198 G C 1.466 176.343 174.900 -0.038 0.000 1.145 198 G CA 0.732 45.795 45.100 -0.062 0.000 0.761 198 G HN 0.424 nan 8.290 nan 0.000 0.571 199 R N 0.193 120.687 120.500 -0.009 0.000 2.096 199 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 199 R C 2.175 178.469 176.300 -0.010 0.000 1.127 199 R CA 1.410 57.510 56.100 -0.000 0.000 0.968 199 R CB -0.269 30.040 30.300 0.016 0.000 0.861 199 R HN 0.292 nan 8.270 nan 0.000 0.440 200 D N 0.796 121.190 120.400 -0.010 0.000 2.117 200 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 200 D C 2.047 178.328 176.300 -0.030 0.000 0.982 200 D CA 0.851 54.842 54.000 -0.014 0.000 0.828 200 D CB -0.183 40.614 40.800 -0.005 0.000 0.967 200 D HN 0.157 nan 8.370 nan 0.000 0.464 201 L N 0.489 121.687 121.223 -0.041 0.000 2.012 201 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 201 L C 2.537 179.370 176.870 -0.060 0.000 1.073 201 L CA 0.835 55.638 54.840 -0.062 0.000 0.748 201 L CB -0.287 41.730 42.059 -0.071 0.000 0.891 201 L HN 0.016 nan 8.230 nan 0.000 0.431 202 I N -0.146 120.395 120.570 -0.048 0.000 2.179 202 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 202 I C 2.211 178.304 176.117 -0.040 0.000 1.088 202 I CA 1.145 62.419 61.300 -0.043 0.000 1.357 202 I CB -0.384 37.598 38.000 -0.030 0.000 1.051 202 I HN 0.347 nan 8.210 nan 0.000 0.409 203 N N 0.697 119.377 118.700 -0.033 0.000 2.166 203 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 203 N C 1.772 177.256 175.510 -0.043 0.000 1.019 203 N CA 1.136 54.167 53.050 -0.032 0.000 0.856 203 N CB -0.511 37.962 38.487 -0.023 0.000 0.993 203 N HN 0.203 nan 8.380 nan 0.000 0.426 204 L N 1.136 122.329 121.223 -0.050 0.000 2.012 204 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 204 L C 2.061 178.885 176.870 -0.076 0.000 1.073 204 L CA 1.704 56.505 54.840 -0.065 0.000 0.748 204 L CB -0.968 41.047 42.059 -0.073 0.000 0.891 204 L HN 0.149 nan 8.230 nan 0.000 0.431 205 A N -0.818 121.956 122.820 -0.077 0.000 1.972 205 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 205 A C 2.266 179.809 177.584 -0.069 0.000 1.169 205 A CA 1.860 53.848 52.037 -0.081 0.000 0.635 205 A CB -0.566 18.386 19.000 -0.080 0.000 0.810 205 A HN 0.542 nan 8.150 nan 0.000 0.446 206 K N -0.335 120.031 120.400 -0.056 0.000 2.160 206 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 206 K C 1.721 178.289 176.600 -0.053 0.000 1.047 206 K CA 1.793 58.051 56.287 -0.048 0.000 0.930 206 K CB -0.134 32.343 32.500 -0.039 0.000 0.720 206 K HN 0.454 nan 8.250 nan 0.000 0.450 207 K N -0.110 120.253 120.400 -0.061 0.000 2.352 207 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 207 K C 0.230 176.784 176.600 -0.077 0.000 1.038 207 K CA 0.188 56.435 56.287 -0.067 0.000 1.023 207 K CB 0.537 32.995 32.500 -0.069 0.000 0.840 207 K HN -0.060 nan 8.250 nan 0.000 0.519 208 R N 0.395 120.845 120.500 -0.085 0.000 2.412 208 R HA 0.095 4.435 4.340 -0.000 0.000 0.304 208 R C 0.344 176.587 176.300 -0.094 0.000 1.066 208 R CA -0.121 55.921 56.100 -0.096 0.000 0.923 208 R CB 1.462 31.693 30.300 -0.114 0.000 1.156 208 R HN -0.118 nan 8.270 nan 0.000 0.513 209 T N 1.032 115.535 114.554 -0.085 0.000 3.007 209 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 209 T C 1.243 175.883 174.700 -0.099 0.000 1.107 209 T CA 1.705 63.757 62.100 -0.081 0.000 1.118 209 T CB -0.025 68.803 68.868 -0.066 0.000 0.889 209 T HN 0.593 nan 8.240 nan 0.000 0.506 210 N N 0.598 119.231 118.700 -0.111 0.000 2.270 210 N HA 0.134 4.874 4.740 -0.000 0.000 0.198 210 N C -0.006 175.398 175.510 -0.177 0.000 1.117 210 N CA -0.116 52.852 53.050 -0.136 0.000 0.845 210 N CB -0.373 38.046 38.487 -0.114 0.000 0.980 210 N HN 0.416 nan 8.380 nan 0.000 0.486 211 I N 1.161 121.632 120.570 -0.164 0.000 2.354 211 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 211 I C -0.267 175.743 176.117 -0.179 0.000 0.989 211 I CA -0.755 60.438 61.300 -0.178 0.000 1.188 211 I CB 1.585 39.495 38.000 -0.150 0.000 1.342 211 I HN -0.129 nan 8.210 nan 0.000 0.457 212 I N 8.627 129.064 120.570 -0.222 0.000 2.371 212 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 212 I C -2.211 173.854 176.117 -0.086 0.000 1.031 212 I CA -1.982 59.221 61.300 -0.162 0.000 1.180 212 I CB 1.295 39.154 38.000 -0.234 0.000 1.336 212 I HN 0.246 nan 8.210 nan 0.000 0.467 213 P HA 0.096 nan 4.420 nan 0.000 0.271 213 P C -0.596 176.664 177.300 -0.066 0.000 1.220 213 P CA -0.056 63.001 63.100 -0.071 0.000 0.768 213 P CB 1.395 33.054 31.700 -0.068 0.000 0.848 214 V N 5.538 125.392 119.914 -0.101 0.000 2.385 214 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 214 V C 0.275 176.263 176.094 -0.177 0.000 1.012 214 V CA -0.427 61.776 62.300 -0.162 0.000 0.832 214 V CB 1.211 32.858 31.823 -0.294 0.000 1.028 214 V HN 0.383 nan 8.190 nan 0.000 0.436 215 I N 4.543 125.033 120.570 -0.133 0.000 2.243 215 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 215 I C 0.355 176.416 176.117 -0.093 0.000 1.140 215 I CA 0.208 61.416 61.300 -0.152 0.000 1.289 215 I CB -0.468 37.381 38.000 -0.252 0.000 1.498 215 I HN 0.576 nan 8.210 nan 0.000 0.561 216 E N 1.797 121.974 120.200 -0.040 0.000 2.449 216 E HA 0.255 4.604 4.350 -0.000 0.000 0.278 216 E C -1.172 175.533 176.600 0.175 0.000 0.992 216 E CA -0.737 55.718 56.400 0.090 0.000 0.807 216 E CB 2.112 31.885 29.700 0.121 0.000 1.350 216 E HN 0.158 nan 8.360 nan 0.000 0.462 217 D N 0.402 120.981 120.400 0.299 0.000 2.316 217 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 217 D C 0.547 177.006 176.300 0.264 0.000 1.171 217 D CA -0.153 54.016 54.000 0.281 0.000 0.856 217 D CB 1.333 42.371 40.800 0.397 0.000 1.090 217 D HN 0.467 nan 8.370 nan 0.000 0.476 218 A N 4.940 127.817 122.820 0.094 0.000 2.178 218 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 218 A C 1.964 179.581 177.584 0.056 0.000 1.157 218 A CA 0.842 52.972 52.037 0.154 0.000 0.689 218 A CB -0.204 18.798 19.000 0.004 0.000 0.787 218 A HN 0.648 nan 8.150 nan 0.000 0.465 219 R N -1.190 119.270 120.500 -0.066 0.000 2.236 219 R HA -0.015 4.325 4.340 -0.000 0.000 0.208 219 R C -0.235 175.767 176.300 -0.497 0.000 1.036 219 R CA 0.830 56.755 56.100 -0.291 0.000 1.001 219 R CB -0.090 29.976 30.300 -0.390 0.000 0.896 219 R HN 0.709 nan 8.270 nan 0.000 0.464 220 H N -0.288 118.796 119.070 0.024 0.000 2.336 220 H HA 0.151 4.707 4.556 0.000 0.000 0.230 220 H C -1.817 173.282 175.328 -0.381 0.000 1.426 220 H CA -1.710 54.275 56.048 -0.104 0.000 1.359 220 H CB 1.052 30.742 29.762 -0.121 0.000 1.555 220 H HN 0.008 nan 8.280 nan 0.000 0.512 221 P HA -0.221 nan 4.420 nan 0.000 0.222 221 P C 1.191 178.121 177.300 -0.617 0.000 1.147 221 P CA 1.283 63.911 63.100 -0.787 0.000 0.790 221 P CB 0.208 31.760 31.700 -0.247 0.000 0.780 222 H N 0.126 119.034 119.070 -0.271 0.000 2.457 222 H HA -0.017 4.539 4.556 -0.000 0.000 0.297 222 H C 1.660 176.924 175.328 -0.105 0.000 1.092 222 H CA 1.278 57.228 56.048 -0.163 0.000 1.309 222 H CB -0.891 28.819 29.762 -0.087 0.000 1.382 222 H HN 0.102 nan 8.280 nan 0.000 0.535 223 K N 0.257 120.286 120.400 -0.618 0.000 2.296 223 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 223 K C 0.259 176.850 176.600 -0.014 0.000 1.048 223 K CA 1.138 57.258 56.287 -0.279 0.000 0.966 223 K CB 0.135 32.484 32.500 -0.251 0.000 0.754 223 K HN 0.662 nan 8.250 nan 0.000 0.466 224 Y N 0.327 120.656 120.300 0.048 0.000 2.696 224 Y HA 0.302 4.852 4.550 -0.000 0.000 0.260 224 Y C 0.167 176.169 175.900 0.170 0.000 1.165 224 Y CA -1.424 56.726 58.100 0.083 0.000 1.189 224 Y CB -0.659 37.826 38.460 0.042 0.000 1.180 224 Y HN -0.152 nan 8.280 nan 0.000 0.538 228 I N 0.674 121.228 120.570 -0.027 0.000 2.465 228 I HA 0.698 4.868 4.170 -0.000 0.000 0.291 228 I C 0.212 176.219 176.117 -0.183 0.000 1.014 228 I CA -0.481 60.555 61.300 -0.440 0.000 1.093 228 I CB 1.963 39.319 38.000 -1.073 0.000 1.267 228 I HN 0.026 nan 8.210 nan 0.000 0.431 232 D N 0.437 120.925 120.400 0.145 0.000 2.249 232 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 232 D C 0.465 176.855 176.300 0.150 0.000 0.962 232 D CA 1.507 55.592 54.000 0.141 0.000 0.860 232 D CB 1.136 42.022 40.800 0.143 0.000 0.955 232 D HN 0.496 nan 8.370 nan 0.000 0.505 233 V N 1.267 121.275 119.914 0.157 0.000 2.888 233 V HA 0.349 4.469 4.120 -0.000 0.000 0.309 233 V C -0.438 175.753 176.094 0.161 0.000 1.114 233 V CA -0.792 61.609 62.300 0.168 0.000 0.940 233 V CB 2.992 34.933 31.823 0.195 0.000 1.021 233 V HN -0.129 nan 8.190 nan 0.000 0.426 234 I N 3.984 124.646 120.570 0.154 0.000 2.339 234 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 234 I C -1.028 175.170 176.117 0.135 0.000 0.994 234 I CA -0.314 61.060 61.300 0.124 0.000 1.191 234 I CB 1.397 39.433 38.000 0.060 0.000 1.343 234 I HN 0.587 nan 8.210 nan 0.000 0.458 235 F N 6.771 126.679 119.950 -0.070 0.000 2.427 235 F HA 0.742 5.269 4.527 -0.000 0.000 0.346 235 F C -0.219 175.377 175.800 -0.340 0.000 1.120 235 F CA -0.428 57.447 58.000 -0.208 0.000 1.033 235 F CB 1.137 39.936 39.000 -0.335 0.000 1.126 235 F HN 0.442 nan 8.300 nan 0.000 0.462 236 A N 4.531 126.885 122.820 -0.777 0.000 2.343 236 A HA 0.535 4.855 4.320 -0.000 0.000 0.308 236 A C -1.406 175.851 177.584 -0.545 0.000 1.092 236 A CA -0.449 51.292 52.037 -0.494 0.000 0.751 236 A CB 1.007 19.838 19.000 -0.282 0.000 1.203 236 A HN 0.668 nan 8.150 nan 0.000 0.452 237 D N 2.355 122.600 120.400 -0.258 0.000 2.968 237 D HA 0.201 4.841 4.640 -0.000 0.000 0.301 237 D C 0.562 176.875 176.300 0.022 0.000 1.226 237 D CA 0.325 54.280 54.000 -0.075 0.000 0.746 237 D CB 0.668 41.535 40.800 0.112 0.000 1.278 237 D HN 0.415 nan 8.370 nan 0.000 0.544 238 V N -1.028 118.865 119.914 -0.036 0.000 3.590 238 V HA 0.533 4.653 4.120 -0.000 0.000 0.265 238 V C 1.302 177.385 176.094 -0.020 0.000 1.239 238 V CA 0.467 62.746 62.300 -0.035 0.000 1.117 238 V CB -0.452 31.308 31.823 -0.106 0.000 0.818 238 V HN 0.572 nan 8.190 nan 0.000 0.451 239 A N 0.019 122.832 122.820 -0.012 0.000 2.610 239 A HA -0.161 4.159 4.320 -0.000 0.000 0.299 239 A C 0.172 177.750 177.584 -0.010 0.000 1.487 239 A CA 1.288 53.325 52.037 0.000 0.000 0.743 239 A CB -1.935 17.091 19.000 0.043 0.000 1.070 239 A HN 0.746 nan 8.150 nan 0.000 0.439 240 Q N -1.699 118.080 119.800 -0.035 0.000 2.372 240 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 240 Q C -2.032 173.945 176.000 -0.038 0.000 1.078 240 Q CA -1.811 53.971 55.803 -0.035 0.000 0.806 240 Q CB 1.682 30.381 28.738 -0.064 0.000 1.332 240 Q HN 0.228 nan 8.270 nan 0.000 0.435 241 P HA -0.132 nan 4.420 nan 0.000 0.218 241 P C 0.363 177.641 177.300 -0.038 0.000 1.149 241 P CA 1.296 64.379 63.100 -0.028 0.000 0.817 241 P CB 0.319 32.008 31.700 -0.018 0.000 0.785 242 D N -0.989 119.385 120.400 -0.044 0.000 2.395 242 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 242 D C 1.576 177.829 176.300 -0.077 0.000 1.146 242 D CA -0.120 53.847 54.000 -0.055 0.000 0.830 242 D CB -0.735 40.035 40.800 -0.050 0.000 0.958 242 D HN 0.189 nan 8.370 nan 0.000 0.501 243 Q N 0.682 120.433 119.800 -0.081 0.000 2.152 243 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 243 Q C 1.093 177.019 176.000 -0.123 0.000 0.985 243 Q CA 1.861 57.602 55.803 -0.103 0.000 0.863 243 Q CB -0.046 28.633 28.738 -0.099 0.000 0.904 243 Q HN 0.204 nan 8.270 nan 0.000 0.422 244 T N 0.387 114.873 114.554 -0.114 0.000 2.777 244 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 244 T C 1.674 176.282 174.700 -0.152 0.000 1.040 244 T CA 1.368 63.382 62.100 -0.144 0.000 1.141 244 T CB -0.233 68.565 68.868 -0.116 0.000 0.868 244 T HN 0.339 nan 8.240 nan 0.000 0.444 245 R N 0.663 121.095 120.500 -0.114 0.000 2.096 245 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 245 R C 2.362 178.588 176.300 -0.122 0.000 1.127 245 R CA 1.156 57.194 56.100 -0.103 0.000 0.968 245 R CB -0.419 29.837 30.300 -0.073 0.000 0.861 245 R HN 0.387 nan 8.270 nan 0.000 0.440 246 I N 0.407 120.903 120.570 -0.123 0.000 2.163 246 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 246 I C 2.304 178.338 176.117 -0.137 0.000 1.085 246 I CA 1.235 62.462 61.300 -0.122 0.000 1.347 246 I CB -0.277 37.654 38.000 -0.116 0.000 1.044 246 I HN 0.040 nan 8.210 nan 0.000 0.408 247 V N 1.083 120.892 119.914 -0.175 0.000 2.343 247 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 247 V C 2.739 178.647 176.094 -0.310 0.000 1.051 247 V CA 2.018 64.184 62.300 -0.223 0.000 1.036 247 V CB -1.081 30.579 31.823 -0.271 0.000 0.654 247 V HN 0.508 nan 8.190 nan 0.000 0.451 248 A N -0.086 122.534 122.820 -0.332 0.000 1.883 248 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 248 A C 2.219 179.509 177.584 -0.491 0.000 1.186 248 A CA 2.001 53.763 52.037 -0.458 0.000 0.624 248 A CB -0.594 18.234 19.000 -0.286 0.000 0.822 248 A HN 0.508 nan 8.150 nan 0.000 0.444 249 L N -0.303 120.779 121.223 -0.234 0.000 2.046 249 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 249 L C 2.407 179.180 176.870 -0.161 0.000 1.077 249 L CA 1.425 56.188 54.840 -0.129 0.000 0.747 249 L CB -0.676 41.334 42.059 -0.081 0.000 0.896 249 L HN 0.452 nan 8.230 nan 0.000 0.432 250 N N 0.008 118.632 118.700 -0.127 0.000 2.244 250 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 250 N C 1.882 177.331 175.510 -0.102 0.000 1.016 250 N CA 1.346 54.400 53.050 0.007 0.000 0.866 250 N CB -0.005 38.558 38.487 0.127 0.000 0.980 250 N HN 0.331 nan 8.380 nan 0.000 0.430 251 A N 1.296 123.903 122.820 -0.354 0.000 1.858 251 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 251 A C 1.724 178.966 177.584 -0.571 0.000 1.190 251 A CA 1.345 52.995 52.037 -0.645 0.000 0.617 251 A CB -1.103 17.221 19.000 -1.128 0.000 0.827 251 A HN 0.409 nan 8.150 nan 0.000 0.443 252 H N -0.816 118.066 119.070 -0.313 0.000 2.422 252 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 252 H C 2.225 177.457 175.328 -0.161 0.000 1.098 252 H CA 1.567 57.556 56.048 -0.098 0.000 1.315 252 H CB -0.094 29.640 29.762 -0.047 0.000 1.382 252 H HN 0.480 nan 8.280 nan 0.000 0.523 253 T N -0.337 114.082 114.554 -0.225 0.000 2.809 253 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 253 T C 0.912 175.240 174.700 -0.621 0.000 1.039 253 T CA 1.134 62.893 62.100 -0.570 0.000 1.141 253 T CB 0.018 68.262 68.868 -1.041 0.000 0.869 253 T HN 0.227 nan 8.240 nan 0.000 0.437 254 F N -0.555 119.365 119.950 -0.050 0.000 2.778 254 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 254 F C 0.163 175.945 175.800 -0.029 0.000 1.073 254 F CA -0.962 57.009 58.000 -0.049 0.000 1.218 254 F CB 0.122 39.077 39.000 -0.075 0.000 1.037 254 F HN 0.004 nan 8.300 nan 0.000 0.594 255 L N 3.091 124.369 121.223 0.091 0.000 2.319 255 L HA 0.370 4.709 4.340 -0.000 0.000 0.280 255 L C 0.738 177.725 176.870 0.194 0.000 1.099 255 L CA -0.659 54.232 54.840 0.085 0.000 0.828 255 L CB 0.411 42.420 42.059 -0.083 0.000 1.150 255 L HN 0.224 nan 8.230 nan 0.000 0.442 256 R N 2.886 123.490 120.500 0.174 0.000 2.738 256 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 256 R C -0.304 176.103 176.300 0.180 0.000 1.062 256 R CA -0.569 55.625 56.100 0.158 0.000 1.158 256 R CB -0.032 30.334 30.300 0.111 0.000 1.046 256 R HN 0.583 nan 8.270 nan 0.000 0.493 257 N N 0.671 119.432 118.700 0.103 0.000 2.357 257 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 257 N C 1.036 176.537 175.510 -0.016 0.000 1.250 257 N CA 1.457 54.511 53.050 0.006 0.000 0.862 257 N CB 0.747 39.217 38.487 -0.028 0.000 1.066 257 N HN 0.914 nan 8.380 nan 0.000 0.468 258 G N 0.142 108.891 108.800 -0.084 0.000 2.179 258 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 258 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 258 G C 0.596 175.327 174.900 -0.281 0.000 0.977 258 G CA 0.263 45.274 45.100 -0.148 0.000 0.641 258 G HN 0.900 nan 8.290 nan 0.000 0.533 259 G N -0.750 107.971 108.800 -0.132 0.000 2.667 259 G HA2 0.528 4.488 3.960 -0.000 0.000 0.250 259 G HA3 0.528 4.488 3.960 -0.000 0.000 0.250 259 G C -0.309 174.353 174.900 -0.396 0.000 1.212 259 G CA 0.097 45.127 45.100 -0.117 0.000 0.874 259 G HN 0.603 nan 8.290 nan 0.000 0.561 260 H N -1.421 117.576 119.070 -0.121 0.000 2.731 260 H HA 0.580 5.136 4.556 -0.000 0.000 0.368 260 H C -0.563 174.704 175.328 -0.101 0.000 1.168 260 H CA -0.456 55.406 56.048 -0.311 0.000 1.181 260 H CB 1.883 31.162 29.762 -0.805 0.000 1.743 260 H HN 0.552 nan 8.280 nan 0.000 0.547 261 F N -1.004 118.987 119.950 0.068 0.000 2.532 261 F HA 0.737 5.263 4.527 -0.001 0.000 0.321 261 F C -1.296 174.528 175.800 0.039 0.000 1.089 261 F CA -1.267 56.745 58.000 0.020 0.000 0.926 261 F CB 0.843 39.813 39.000 -0.051 0.000 1.168 261 F HN 0.193 nan 8.300 nan 0.000 0.459 262 V N 4.473 124.490 119.914 0.171 0.000 2.447 262 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 262 V C -0.471 175.493 176.094 -0.217 0.000 1.021 262 V CA -0.597 61.735 62.300 0.054 0.000 0.850 262 V CB 1.368 33.307 31.823 0.193 0.000 1.005 262 V HN 0.752 nan 8.190 nan 0.000 0.426 263 I N 3.543 124.027 120.570 -0.143 0.000 2.418 263 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 263 I C 0.272 176.250 176.117 -0.231 0.000 1.008 263 I CA -0.319 60.835 61.300 -0.243 0.000 1.104 263 I CB 2.142 40.083 38.000 -0.098 0.000 1.264 263 I HN 0.592 nan 8.210 nan 0.000 0.438 264 S N 7.796 123.311 115.700 -0.308 0.000 2.465 264 S HA 0.605 5.075 4.470 -0.000 0.000 0.279 264 S C -0.558 174.016 174.600 -0.044 0.000 1.201 264 S CA -0.316 57.839 58.200 -0.076 0.000 1.053 264 S CB 0.127 63.329 63.200 0.004 0.000 0.953 264 S HN 0.462 nan 8.310 nan 0.000 0.488 265 I N 4.144 124.677 120.570 -0.061 0.000 2.411 265 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 265 I C -0.476 175.470 176.117 -0.285 0.000 1.012 265 I CA -0.818 60.417 61.300 -0.107 0.000 1.119 265 I CB 1.785 39.794 38.000 0.016 0.000 1.261 265 I HN 0.464 nan 8.210 nan 0.000 0.448 266 K N 5.354 125.501 120.400 -0.422 0.000 2.267 266 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 266 K C 0.789 177.325 176.600 -0.108 0.000 1.078 266 K CA -0.082 55.921 56.287 -0.474 0.000 0.903 266 K CB 1.311 33.594 32.500 -0.362 0.000 1.111 266 K HN 0.671 nan 8.250 nan 0.000 0.475 267 A N 4.191 127.017 122.820 0.011 0.000 1.892 267 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 267 A C 1.470 178.999 177.584 -0.090 0.000 1.188 267 A CA 2.208 54.192 52.037 -0.089 0.000 0.631 267 A CB -0.958 17.844 19.000 -0.329 0.000 0.822 267 A HN 0.953 nan 8.150 nan 0.000 0.447 268 N N -0.403 118.259 118.700 -0.063 0.000 2.571 268 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 268 N C 1.258 176.749 175.510 -0.030 0.000 1.154 268 N CA 1.337 54.360 53.050 -0.044 0.000 0.907 268 N CB -1.279 37.195 38.487 -0.022 0.000 0.977 268 N HN 0.564 nan 8.380 nan 0.000 0.449 269 C N -1.024 118.254 119.300 -0.035 0.000 2.512 269 C HA 0.369 4.829 4.460 -0.000 0.000 0.276 269 C C 2.016 176.991 174.990 -0.026 0.000 1.368 269 C CA -0.210 58.794 59.018 -0.024 0.000 1.755 269 C CB -1.022 26.702 27.740 -0.027 0.000 2.008 269 C HN 0.376 nan 8.230 nan 0.000 0.511 270 I N 0.973 121.521 120.570 -0.037 0.000 2.339 270 I HA 0.198 4.368 4.170 -0.000 0.000 0.245 270 I C 0.422 176.517 176.117 -0.038 0.000 1.096 270 I CA 1.466 62.745 61.300 -0.035 0.000 1.408 270 I CB -0.069 37.910 38.000 -0.035 0.000 1.092 270 I HN 0.320 nan 8.210 nan 0.000 0.423 271 D N -1.021 119.349 120.400 -0.051 0.000 2.616 271 D HA 0.129 4.769 4.640 -0.000 0.000 0.238 271 D C 0.714 176.982 176.300 -0.053 0.000 1.354 271 D CA 0.140 54.110 54.000 -0.049 0.000 0.970 271 D CB 1.377 42.143 40.800 -0.057 0.000 1.369 271 D HN 0.067 nan 8.370 nan 0.000 0.585 272 S N 1.516 117.195 115.700 -0.036 0.000 2.447 272 S HA -0.158 4.311 4.470 -0.000 0.000 0.233 272 S C 1.704 176.283 174.600 -0.034 0.000 1.006 272 S CA 1.656 59.837 58.200 -0.031 0.000 0.957 272 S CB -0.097 63.093 63.200 -0.016 0.000 0.773 272 S HN 0.535 nan 8.310 nan 0.000 0.507 273 T N 0.787 115.319 114.554 -0.037 0.000 3.010 273 T HA 0.461 4.811 4.350 -0.000 0.000 0.252 273 T C 0.830 175.501 174.700 -0.049 0.000 1.047 273 T CA 0.415 62.494 62.100 -0.035 0.000 1.140 273 T CB -0.604 68.248 68.868 -0.027 0.000 0.885 273 T HN 0.556 nan 8.240 nan 0.000 0.464 274 A N 2.140 124.923 122.820 -0.062 0.000 2.448 274 A HA 0.533 4.853 4.320 -0.000 0.000 0.239 274 A C 0.787 178.307 177.584 -0.106 0.000 1.080 274 A CA 0.098 52.088 52.037 -0.079 0.000 0.779 274 A CB -0.101 18.847 19.000 -0.087 0.000 1.026 274 A HN 0.859 nan 8.150 nan 0.000 0.499 275 S N 1.037 116.672 115.700 -0.109 0.000 2.549 275 S HA 0.372 4.842 4.470 -0.000 0.000 0.283 275 S C 1.224 175.681 174.600 -0.238 0.000 1.320 275 S CA -0.115 58.006 58.200 -0.132 0.000 1.058 275 S CB 0.998 64.140 63.200 -0.096 0.000 0.882 275 S HN 1.686 nan 8.310 nan 0.000 0.498 276 A N 2.994 125.629 122.820 -0.308 0.000 1.892 276 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 276 A C 2.037 179.060 177.584 -0.934 0.000 1.188 276 A CA 2.026 53.663 52.037 -0.667 0.000 0.631 276 A CB -1.239 17.462 19.000 -0.498 0.000 0.822 276 A HN 0.904 nan 8.150 nan 0.000 0.447 277 E N -0.073 119.880 120.200 -0.412 0.000 2.097 277 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 277 E C 2.211 178.730 176.600 -0.136 0.000 1.000 277 E CA 1.524 57.831 56.400 -0.155 0.000 0.804 277 E CB -0.519 29.171 29.700 -0.018 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 A N 0.186 122.910 122.820 -0.159 0.000 1.930 278 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 278 A C 2.451 179.962 177.584 -0.121 0.000 1.175 278 A CA 1.187 53.163 52.037 -0.102 0.000 0.627 278 A CB -0.519 18.429 19.000 -0.087 0.000 0.815 278 A HN 0.150 nan 8.150 nan 0.000 0.443 279 V N -0.634 119.134 119.914 -0.244 0.000 2.295 279 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 279 V C 2.346 178.398 176.094 -0.071 0.000 1.049 279 V CA 2.044 64.215 62.300 -0.214 0.000 1.024 279 V CB -1.054 30.569 31.823 -0.334 0.000 0.648 279 V HN 0.550 nan 8.190 nan 0.000 0.447 280 F N 1.175 121.113 119.950 -0.019 0.000 2.095 280 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 280 F C 2.516 178.311 175.800 -0.007 0.000 1.104 280 F CA 1.114 59.105 58.000 -0.013 0.000 1.232 280 F CB -1.709 37.289 39.000 -0.003 0.000 0.987 280 F HN 0.129 nan 8.300 nan 0.000 0.475 281 A N -0.797 122.120 122.820 0.162 0.000 1.933 281 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 281 A C 2.473 180.091 177.584 0.056 0.000 1.175 281 A CA 2.022 54.115 52.037 0.092 0.000 0.628 281 A CB -1.192 17.842 19.000 0.057 0.000 0.814 281 A HN 0.367 nan 8.150 nan 0.000 0.444 282 S N -0.794 114.925 115.700 0.033 0.000 2.368 282 S HA -0.154 4.315 4.470 -0.000 0.000 0.224 282 S C 1.947 176.558 174.600 0.019 0.000 1.029 282 S CA 1.494 59.702 58.200 0.014 0.000 0.988 282 S CB -0.347 62.849 63.200 -0.008 0.000 0.838 282 S HN 0.537 nan 8.310 nan 0.000 0.462 283 E N 0.927 121.149 120.200 0.037 0.000 2.051 283 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 283 E C 2.317 178.926 176.600 0.015 0.000 0.991 283 E CA 1.129 57.543 56.400 0.023 0.000 0.799 283 E CB -0.910 28.820 29.700 0.049 0.000 0.748 283 E HN 0.437 nan 8.360 nan 0.000 0.449 284 V N 1.478 121.420 119.914 0.046 0.000 2.392 284 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 284 V C 2.419 178.533 176.094 0.032 0.000 1.059 284 V CA 1.816 64.144 62.300 0.047 0.000 1.051 284 V CB -0.423 31.444 31.823 0.074 0.000 0.658 284 V HN 0.149 nan 8.190 nan 0.000 0.455 285 K N 0.670 121.087 120.400 0.027 0.000 2.103 285 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 285 K C 1.128 177.732 176.600 0.007 0.000 1.048 285 K CA 1.206 57.505 56.287 0.019 0.000 0.930 285 K CB -0.171 32.338 32.500 0.015 0.000 0.716 285 K HN 0.478 nan 8.250 nan 0.000 0.444 289 Q N 0.345 120.164 119.800 0.032 0.000 2.515 289 Q HA -0.006 4.334 4.340 -0.000 0.000 0.212 289 Q C 0.121 176.165 176.000 0.074 0.000 0.970 289 Q CA 1.068 56.892 55.803 0.036 0.000 0.941 289 Q CB 0.347 29.098 28.738 0.023 0.000 0.998 289 Q HN 0.287 nan 8.270 nan 0.000 0.518 290 E N 0.858 121.122 120.200 0.106 0.000 2.501 290 E HA 0.114 4.464 4.350 -0.000 0.000 0.201 290 E C -0.308 176.457 176.600 0.276 0.000 1.016 290 E CA -0.342 56.201 56.400 0.238 0.000 0.920 290 E CB -0.029 29.752 29.700 0.134 0.000 1.023 290 E HN 0.310 nan 8.360 nan 0.000 0.474 294 P HA 0.011 nan 4.420 nan 0.000 0.268 294 P C -0.406 176.943 177.300 0.081 0.000 1.204 294 P CA 0.216 63.432 63.100 0.194 0.000 0.768 294 P CB 0.987 32.794 31.700 0.179 0.000 0.842 295 Q N 0.968 120.786 119.800 0.031 0.000 2.369 295 Q HA 0.086 4.426 4.340 -0.000 0.000 0.254 295 Q C 0.398 176.413 176.000 0.026 0.000 0.858 295 Q CA 0.329 56.149 55.803 0.028 0.000 0.961 295 Q CB 0.734 29.489 28.738 0.028 0.000 1.119 295 Q HN 0.659 nan 8.270 nan 0.000 0.538 296 E N -0.023 120.188 120.200 0.019 0.000 2.430 296 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 296 E C -1.383 175.219 176.600 0.004 0.000 1.003 296 E CA -0.905 55.502 56.400 0.012 0.000 0.801 296 E CB 1.704 31.407 29.700 0.005 0.000 1.313 296 E HN -0.087 nan 8.360 nan 0.000 0.459 297 Q N 1.735 121.528 119.800 -0.011 0.000 2.345 297 Q HA 0.599 4.939 4.340 -0.000 0.000 0.275 297 Q C -1.792 174.174 176.000 -0.057 0.000 1.063 297 Q CA -0.882 54.892 55.803 -0.047 0.000 0.819 297 Q CB 2.063 30.771 28.738 -0.049 0.000 1.356 297 Q HN 0.709 nan 8.270 nan 0.000 0.418 298 L N -0.321 120.848 121.223 -0.091 0.000 2.469 298 L HA 0.801 5.140 4.340 -0.000 0.000 0.256 298 L C -0.733 176.071 176.870 -0.111 0.000 1.006 298 L CA -0.800 53.996 54.840 -0.073 0.000 0.832 298 L CB 2.134 44.169 42.059 -0.040 0.000 1.421 298 L HN 0.679 nan 8.230 nan 0.000 0.410 299 T N -1.149 113.366 114.554 -0.066 0.000 2.944 299 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 299 T C 0.438 175.133 174.700 -0.008 0.000 1.010 299 T CA -0.816 61.259 62.100 -0.042 0.000 1.025 299 T CB 1.484 70.372 68.868 0.034 0.000 1.079 299 T HN 0.655 nan 8.240 nan 0.000 0.516 300 L N 1.351 122.585 121.223 0.019 0.000 2.851 300 L HA 0.264 4.604 4.340 -0.000 0.000 0.237 300 L C 0.478 177.368 176.870 0.033 0.000 1.257 300 L CA -0.337 54.510 54.840 0.011 0.000 1.061 300 L CB -1.427 40.598 42.059 -0.057 0.000 1.372 300 L HN 0.869 nan 8.230 nan 0.000 0.493 301 E N -0.520 119.678 120.200 -0.003 0.000 3.365 301 E HA -0.289 4.061 4.350 -0.000 0.000 0.286 301 E C -1.788 174.712 176.600 -0.168 0.000 1.466 301 E CA 1.267 57.618 56.400 -0.081 0.000 1.995 301 E CB -1.598 28.033 29.700 -0.115 0.000 1.981 301 E HN 0.160 nan 8.360 nan 0.000 0.495 302 P HA -0.044 nan 4.420 nan 0.000 0.231 302 P C 0.774 177.871 177.300 -0.339 0.000 1.168 302 P CA 1.445 64.339 63.100 -0.344 0.000 0.779 302 P CB -0.023 31.435 31.700 -0.404 0.000 0.844 303 Y N 0.746 120.926 120.300 -0.201 0.000 2.181 303 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 303 Y C 1.225 177.075 175.900 -0.083 0.000 1.146 303 Y CA 0.835 58.763 58.100 -0.286 0.000 1.164 303 Y CB -0.583 37.596 38.460 -0.468 0.000 0.982 303 Y HN -0.026 nan 8.280 nan 0.000 0.515 304 E N 0.080 120.320 120.200 0.068 0.000 2.292 304 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 304 E C -1.099 175.570 176.600 0.115 0.000 0.881 304 E CA -0.926 55.523 56.400 0.082 0.000 0.754 304 E CB 2.328 32.010 29.700 -0.031 0.000 1.201 304 E HN 0.121 nan 8.360 nan 0.000 0.425 305 R N 1.811 122.397 120.500 0.143 0.000 2.349 305 R HA 0.150 4.490 4.340 -0.000 0.000 0.299 305 R C -0.687 175.723 176.300 0.184 0.000 1.027 305 R CA -0.057 56.120 56.100 0.130 0.000 0.958 305 R CB 0.332 30.688 30.300 0.094 0.000 1.047 305 R HN 0.300 nan 8.270 nan 0.000 0.468 306 D N 2.341 122.853 120.400 0.188 0.000 2.697 306 D HA -0.242 4.398 4.640 -0.000 0.000 0.235 306 D C -1.331 175.205 176.300 0.393 0.000 1.167 306 D CA 1.236 55.386 54.000 0.250 0.000 0.656 306 D CB -0.833 40.030 40.800 0.104 0.000 1.025 306 D HN 0.503 nan 8.370 nan 0.000 0.419 307 H N -0.644 118.589 119.070 0.272 0.000 2.924 307 H HA 0.659 5.215 4.556 -0.000 0.000 0.333 307 H C -0.864 174.430 175.328 -0.057 0.000 0.979 307 H CA -0.208 55.937 56.048 0.162 0.000 1.326 307 H CB 1.180 30.996 29.762 0.090 0.000 1.600 307 H HN 0.144 nan 8.280 nan 0.000 0.520 308 A N 4.091 126.812 122.820 -0.166 0.000 2.311 308 A HA 0.663 4.983 4.320 -0.000 0.000 0.334 308 A C -0.788 176.694 177.584 -0.170 0.000 1.139 308 A CA -0.622 51.129 52.037 -0.477 0.000 0.830 308 A CB 1.357 19.497 19.000 -1.434 0.000 1.234 308 A HN 0.369 nan 8.150 nan 0.000 0.483 309 V N 1.622 121.443 119.914 -0.155 0.000 2.448 309 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 309 V C -0.547 175.486 176.094 -0.100 0.000 1.025 309 V CA -0.435 61.808 62.300 -0.095 0.000 0.859 309 V CB 1.530 33.326 31.823 -0.045 0.000 0.988 309 V HN 0.635 nan 8.190 nan 0.000 0.431 310 V N 5.788 125.667 119.914 -0.059 0.000 2.417 310 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 310 V C -0.227 175.913 176.094 0.077 0.000 1.024 310 V CA -0.556 61.752 62.300 0.014 0.000 0.861 310 V CB 1.876 33.731 31.823 0.053 0.000 0.985 310 V HN 0.595 nan 8.190 nan 0.000 0.436 311 V N 3.841 123.773 119.914 0.030 0.000 2.555 311 V HA 0.999 5.118 4.120 -0.000 0.000 0.302 311 V C 0.538 176.508 176.094 -0.207 0.000 1.038 311 V CA 0.097 62.367 62.300 -0.051 0.000 0.887 311 V CB 1.511 33.335 31.823 0.000 0.000 0.991 311 V HN 1.070 nan 8.190 nan 0.000 0.434 312 G N 2.073 110.424 108.800 -0.749 0.000 2.606 312 G HA2 0.595 4.555 3.960 -0.000 0.000 0.300 312 G HA3 0.595 4.555 3.960 -0.000 0.000 0.300 312 G C -1.971 172.281 174.900 -1.080 0.000 1.360 312 G CA -0.487 44.063 45.100 -0.918 0.000 0.783 312 G HN 0.666 nan 8.290 nan 0.000 0.484 313 V N -0.149 119.455 119.914 -0.516 0.000 2.628 313 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 313 V C -1.560 174.567 176.094 0.055 0.000 1.045 313 V CA -0.929 61.161 62.300 -0.350 0.000 0.905 313 V CB 1.586 33.243 31.823 -0.277 0.000 0.997 313 V HN 0.878 nan 8.190 nan 0.000 0.436 314 Y N 5.975 126.235 120.300 -0.067 0.000 2.352 314 Y HA 0.613 5.164 4.550 0.001 0.000 0.339 314 Y C 0.694 176.590 175.900 -0.007 0.000 0.992 314 Y CA -1.049 57.099 58.100 0.080 0.000 1.100 314 Y CB 0.970 39.504 38.460 0.123 0.000 1.192 314 Y HN 0.819 nan 8.280 nan 0.000 0.458 315 R N 4.023 124.152 120.500 -0.618 0.000 3.158 315 R HA -0.173 4.167 4.340 -0.000 0.000 0.244 315 R C -2.510 173.644 176.300 -0.243 0.000 0.900 315 R CA 0.408 56.207 56.100 -0.503 0.000 0.618 315 R CB -1.402 28.462 30.300 -0.726 0.000 1.061 315 R HN 0.521 nan 8.270 nan 0.000 0.471 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 316 P CB 0.000 31.657 31.700 -0.072 0.000 0.726