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 1fze_1_F DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR DATA SEQUENCE LT 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.565 176.600 -0.058 0.000 1.382 92 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 92 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 93 I N -0.837 119.679 120.570 -0.090 0.000 2.233 93 I HA -0.005 4.165 4.170 0.000 0.000 0.243 93 I C 1.006 177.028 176.117 -0.159 0.000 1.093 93 I CA 0.641 61.865 61.300 -0.127 0.000 1.380 93 I CB -0.350 37.552 38.000 -0.163 0.000 1.067 93 I HN 0.002 nan 8.210 nan 0.000 0.413 94 M N 0.949 120.419 119.600 -0.217 0.000 2.393 94 M HA -0.213 4.267 4.480 0.000 0.000 0.201 94 M C 0.474 176.646 176.300 -0.213 0.000 0.403 94 M CA 0.977 56.160 55.300 -0.195 0.000 0.471 94 M CB -1.619 30.942 32.600 -0.064 0.000 1.669 94 M HN 0.296 nan 8.290 nan 0.000 0.864 95 K N -1.422 118.760 120.400 -0.363 0.000 2.630 95 K HA 0.019 4.339 4.320 0.000 0.000 0.204 95 K C 0.686 177.209 176.600 -0.128 0.000 1.024 95 K CA 0.231 56.382 56.287 -0.227 0.000 1.157 95 K CB 0.025 32.395 32.500 -0.218 0.000 0.899 95 K HN 0.453 nan 8.250 nan 0.000 0.501 96 Y N 0.633 120.924 120.300 -0.014 0.000 2.389 96 Y HA 0.034 4.585 4.550 0.000 0.000 0.292 96 Y C 1.588 177.477 175.900 -0.018 0.000 1.117 96 Y CA 0.055 58.145 58.100 -0.016 0.000 1.195 96 Y CB -0.032 38.425 38.460 -0.004 0.000 1.076 96 Y HN 0.122 nan 8.280 nan 0.000 0.548 97 E N 0.015 120.296 120.200 0.134 0.000 2.333 97 E HA -0.129 4.221 4.350 0.000 0.000 0.198 97 E C 1.947 178.572 176.600 0.042 0.000 1.007 97 E CA 0.818 57.262 56.400 0.074 0.000 0.845 97 E CB -0.075 29.652 29.700 0.046 0.000 0.766 97 E HN 0.400 nan 8.360 nan 0.000 0.507 98 A N 0.878 123.718 122.820 0.034 0.000 2.147 98 A HA -0.023 4.297 4.320 0.000 0.000 0.211 98 A C 2.181 179.760 177.584 -0.008 0.000 1.160 98 A CA 0.797 52.839 52.037 0.008 0.000 0.781 98 A CB 0.067 19.065 19.000 -0.003 0.000 0.842 98 A HN 0.256 nan 8.150 nan 0.000 0.475 99 S N 0.414 116.114 115.700 0.000 0.000 2.470 99 S HA -0.035 4.435 4.470 0.000 0.000 0.222 99 S C 1.782 176.288 174.600 -0.156 0.000 1.024 99 S CA 0.706 58.856 58.200 -0.083 0.000 0.931 99 S CB -0.826 62.343 63.200 -0.053 0.000 0.791 99 S HN 0.667 nan 8.310 nan 0.000 0.513 100 I N 1.977 122.523 120.570 -0.040 0.000 2.286 100 I HA -0.051 4.119 4.170 0.000 0.000 0.248 100 I C 2.108 178.242 176.117 0.028 0.000 1.115 100 I CA 1.012 62.323 61.300 0.017 0.000 1.392 100 I CB -1.079 36.953 38.000 0.054 0.000 1.065 100 I HN 0.318 nan 8.210 nan 0.000 0.418 101 L N -0.451 120.776 121.223 0.007 0.000 2.275 101 L HA 0.045 4.385 4.340 0.000 0.000 0.215 101 L C 2.104 178.979 176.870 0.009 0.000 1.119 101 L CA 1.760 56.609 54.840 0.015 0.000 0.790 101 L CB -2.277 39.787 42.059 0.008 0.000 0.919 101 L HN 0.174 nan 8.230 nan 0.000 0.443 102 T N -1.186 113.347 114.554 -0.035 0.000 2.812 102 T HA -0.103 4.248 4.350 0.000 0.000 0.264 102 T C 1.743 176.466 174.700 0.038 0.000 1.042 102 T CA 1.887 63.961 62.100 -0.043 0.000 1.140 102 T CB -0.530 68.260 68.868 -0.129 0.000 0.870 102 T HN 0.572 nan 8.240 nan 0.000 0.445 103 H N 0.203 119.281 119.070 0.014 0.000 2.428 103 H HA -0.025 4.531 4.556 0.000 0.000 0.296 103 H C 2.314 177.653 175.328 0.019 0.000 1.062 103 H CA 0.898 56.955 56.048 0.014 0.000 1.350 103 H CB 0.060 29.826 29.762 0.006 0.000 1.403 103 H HN 0.318 nan 8.280 nan 0.000 0.533 104 D N 0.199 120.683 120.400 0.140 0.000 2.123 104 D HA -0.169 4.471 4.640 0.000 0.000 0.196 104 D C 2.304 178.651 176.300 0.077 0.000 0.992 104 D CA 1.849 55.900 54.000 0.085 0.000 0.833 104 D CB 0.053 40.887 40.800 0.058 0.000 0.954 104 D HN 0.338 nan 8.370 nan 0.000 0.455 105 S N -1.207 114.538 115.700 0.074 0.000 2.414 105 S HA -0.059 4.411 4.470 0.000 0.000 0.227 105 S C 2.114 176.778 174.600 0.106 0.000 1.022 105 S CA 0.887 59.130 58.200 0.072 0.000 0.958 105 S CB -0.261 62.963 63.200 0.040 0.000 0.797 105 S HN 0.134 nan 8.310 nan 0.000 0.493 106 S N 2.366 118.136 115.700 0.117 0.000 2.356 106 S HA -0.003 4.467 4.470 0.000 0.000 0.223 106 S C 1.833 176.522 174.600 0.149 0.000 1.032 106 S CA 1.341 59.628 58.200 0.145 0.000 1.005 106 S CB -0.476 62.817 63.200 0.155 0.000 0.867 106 S HN 0.398 nan 8.310 nan 0.000 0.449 107 I N 1.930 122.558 120.570 0.097 0.000 2.127 107 I HA -0.146 4.024 4.170 0.000 0.000 0.241 107 I C 2.451 178.610 176.117 0.070 0.000 1.075 107 I CA 1.468 62.801 61.300 0.056 0.000 1.334 107 I CB -1.335 36.682 38.000 0.029 0.000 1.040 107 I HN 0.254 nan 8.210 nan 0.000 0.405 108 R N -0.551 120.000 120.500 0.086 0.000 2.103 108 R HA -0.260 4.080 4.340 0.000 0.000 0.242 108 R C 2.359 178.737 176.300 0.131 0.000 1.142 108 R CA 1.752 57.905 56.100 0.089 0.000 0.960 108 R CB -0.679 29.672 30.300 0.086 0.000 0.858 108 R HN 0.321 nan 8.270 nan 0.000 0.439 109 Y N 1.597 121.912 120.300 0.026 0.000 2.070 109 Y HA -0.220 4.330 4.550 0.000 0.000 0.280 109 Y C 1.924 177.845 175.900 0.035 0.000 1.148 109 Y CA 1.501 59.618 58.100 0.029 0.000 1.125 109 Y CB -0.507 37.970 38.460 0.028 0.000 0.975 109 Y HN -0.051 nan 8.280 nan 0.000 0.492 110 L N -0.160 121.048 121.223 -0.025 0.000 2.042 110 L HA -0.315 4.026 4.340 0.000 0.000 0.210 110 L C 2.480 179.314 176.870 -0.060 0.000 1.076 110 L CA 1.937 56.710 54.840 -0.112 0.000 0.749 110 L CB -0.928 41.119 42.059 -0.019 0.000 0.893 110 L HN 0.330 nan 8.230 nan 0.000 0.432 111 Q N 0.093 119.886 119.800 -0.011 0.000 2.077 111 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 111 Q C 2.072 178.108 176.000 0.059 0.000 0.989 111 Q CA 1.836 57.654 55.803 0.025 0.000 0.853 111 Q CB -0.197 28.550 28.738 0.015 0.000 0.907 111 Q HN 0.559 nan 8.270 nan 0.000 0.418 112 E N -0.074 120.127 120.200 0.001 0.000 2.204 112 E HA -0.160 4.190 4.350 0.000 0.000 0.195 112 E C 1.834 178.396 176.600 -0.063 0.000 0.990 112 E CA 0.545 56.937 56.400 -0.014 0.000 0.821 112 E CB 0.096 29.795 29.700 -0.002 0.000 0.750 112 E HN 0.326 nan 8.360 nan 0.000 0.477 113 I N 0.160 120.648 120.570 -0.137 0.000 2.339 113 I HA -0.200 3.970 4.170 0.000 0.000 0.245 113 I C 2.315 178.399 176.117 -0.054 0.000 1.096 113 I CA 1.023 62.231 61.300 -0.154 0.000 1.408 113 I CB -1.123 36.711 38.000 -0.276 0.000 1.092 113 I HN 0.140 nan 8.210 nan 0.000 0.423 114 Y N 2.820 123.055 120.300 -0.109 0.000 2.097 114 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 114 Y C 2.410 178.278 175.900 -0.054 0.000 1.152 114 Y CA 1.956 60.014 58.100 -0.070 0.000 1.136 114 Y CB -0.451 37.974 38.460 -0.058 0.000 0.975 114 Y HN 0.183 nan 8.280 nan 0.000 0.498 115 N N 0.156 118.882 118.700 0.044 0.000 2.166 115 N HA -0.182 4.558 4.740 0.000 0.000 0.186 115 N C 2.117 177.552 175.510 -0.125 0.000 1.019 115 N CA 1.679 54.698 53.050 -0.051 0.000 0.856 115 N CB -0.563 37.973 38.487 0.083 0.000 0.993 115 N HN 0.620 nan 8.380 nan 0.000 0.426 116 S N 0.542 116.185 115.700 -0.096 0.000 2.371 116 S HA -0.008 4.462 4.470 0.000 0.000 0.224 116 S C 1.671 176.201 174.600 -0.118 0.000 1.029 116 S CA 0.680 58.828 58.200 -0.087 0.000 0.978 116 S CB -0.493 62.669 63.200 -0.065 0.000 0.833 116 S HN 0.298 nan 8.310 nan 0.000 0.466 117 N N 2.081 120.688 118.700 -0.155 0.000 2.069 117 N HA -0.127 4.613 4.740 0.000 0.000 0.191 117 N C 1.549 176.945 175.510 -0.190 0.000 1.031 117 N CA 1.357 54.312 53.050 -0.159 0.000 0.852 117 N CB -0.364 38.023 38.487 -0.167 0.000 1.018 117 N HN 0.379 nan 8.380 nan 0.000 0.423 118 N N 1.158 119.677 118.700 -0.301 0.000 2.094 118 N HA -0.194 4.546 4.740 0.000 0.000 0.191 118 N C 1.780 177.197 175.510 -0.155 0.000 1.023 118 N CA 1.144 54.029 53.050 -0.275 0.000 0.857 118 N CB -0.390 37.871 38.487 -0.377 0.000 1.013 118 N HN 0.275 nan 8.380 nan 0.000 0.426 119 Q N 1.231 120.954 119.800 -0.128 0.000 2.016 119 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 119 Q C 1.649 177.609 176.000 -0.067 0.000 0.978 119 Q CA 1.617 57.372 55.803 -0.080 0.000 0.833 119 Q CB -0.108 28.593 28.738 -0.062 0.000 0.895 119 Q HN 0.270 nan 8.270 nan 0.000 0.427 120 K N -0.177 120.182 120.400 -0.070 0.000 2.103 120 K HA -0.135 4.185 4.320 0.000 0.000 0.207 120 K C 2.095 178.663 176.600 -0.053 0.000 1.048 120 K CA 1.459 57.713 56.287 -0.054 0.000 0.930 120 K CB -0.263 32.205 32.500 -0.053 0.000 0.716 120 K HN 0.293 nan 8.250 nan 0.000 0.444 121 I N 0.556 121.086 120.570 -0.068 0.000 2.252 121 I HA -0.260 3.910 4.170 0.000 0.000 0.245 121 I C 2.197 178.285 176.117 -0.048 0.000 1.102 121 I CA 0.975 62.239 61.300 -0.060 0.000 1.385 121 I CB -0.257 37.697 38.000 -0.076 0.000 1.064 121 I HN -0.071 nan 8.210 nan 0.000 0.414 122 V N 1.325 121.207 119.914 -0.052 0.000 2.332 122 V HA -0.311 3.809 4.120 0.000 0.000 0.248 122 V C 1.950 178.025 176.094 -0.031 0.000 1.055 122 V CA 2.357 64.634 62.300 -0.039 0.000 1.038 122 V CB -1.040 30.759 31.823 -0.040 0.000 0.651 122 V HN 0.500 nan 8.190 nan 0.000 0.450 123 N N -0.016 118.665 118.700 -0.032 0.000 2.084 123 N HA -0.180 4.560 4.740 0.000 0.000 0.190 123 N C 1.791 177.288 175.510 -0.022 0.000 1.030 123 N CA 1.141 54.176 53.050 -0.025 0.000 0.849 123 N CB -0.249 38.223 38.487 -0.025 0.000 1.012 123 N HN 0.299 nan 8.380 nan 0.000 0.423 124 L N 2.013 123.221 121.223 -0.025 0.000 2.081 124 L HA -0.168 4.172 4.340 0.000 0.000 0.212 124 L C 1.769 178.627 176.870 -0.019 0.000 1.080 124 L CA 1.737 56.563 54.840 -0.022 0.000 0.754 124 L CB -0.265 41.779 42.059 -0.025 0.000 0.893 124 L HN 0.054 nan 8.230 nan 0.000 0.433 125 K N -0.660 119.727 120.400 -0.021 0.000 2.148 125 K HA -0.136 4.184 4.320 0.000 0.000 0.204 125 K C 1.791 178.383 176.600 -0.015 0.000 1.050 125 K CA 1.470 57.746 56.287 -0.018 0.000 0.942 125 K CB -0.111 32.378 32.500 -0.019 0.000 0.724 125 K HN 0.489 nan 8.250 nan 0.000 0.446 126 E N 0.458 120.649 120.200 -0.015 0.000 2.418 126 E HA -0.088 4.262 4.350 0.000 0.000 0.197 126 E C 1.511 178.104 176.600 -0.012 0.000 1.026 126 E CA 0.523 56.915 56.400 -0.013 0.000 0.862 126 E CB 0.264 29.956 29.700 -0.013 0.000 0.799 126 E HN 0.162 nan 8.360 nan 0.000 0.518 127 K N 0.418 120.811 120.400 -0.012 0.000 2.166 127 K HA -0.025 4.295 4.320 0.000 0.000 0.201 127 K C 2.397 178.991 176.600 -0.010 0.000 1.052 127 K CA 0.938 57.219 56.287 -0.011 0.000 0.969 127 K CB -0.184 32.309 32.500 -0.012 0.000 0.761 127 K HN 0.142 nan 8.250 nan 0.000 0.459 128 V N -0.474 119.434 119.914 -0.010 0.000 2.427 128 V HA -0.058 4.062 4.120 0.000 0.000 0.248 128 V C 2.374 178.463 176.094 -0.008 0.000 1.051 128 V CA 1.696 63.990 62.300 -0.009 0.000 1.048 128 V CB -1.155 30.663 31.823 -0.010 0.000 0.666 128 V HN 0.110 nan 8.190 nan 0.000 0.456 129 A N -0.053 122.762 122.820 -0.009 0.000 1.902 129 A HA -0.283 4.037 4.320 0.000 0.000 0.217 129 A C 2.379 179.959 177.584 -0.007 0.000 1.181 129 A CA 2.216 54.248 52.037 -0.008 0.000 0.623 129 A CB -0.682 18.314 19.000 -0.008 0.000 0.818 129 A HN 0.697 nan 8.150 nan 0.000 0.443 130 Q N -1.025 118.771 119.800 -0.008 0.000 2.119 130 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 130 Q C 1.986 177.982 176.000 -0.007 0.000 0.972 130 Q CA 1.527 57.326 55.803 -0.007 0.000 0.847 130 Q CB -0.190 28.544 28.738 -0.007 0.000 0.903 130 Q HN 0.555 nan 8.270 nan 0.000 0.433 131 L N 1.147 122.366 121.223 -0.007 0.000 2.005 131 L HA -0.144 4.196 4.340 0.000 0.000 0.207 131 L C 2.235 179.102 176.870 -0.006 0.000 1.072 131 L CA 2.190 57.026 54.840 -0.007 0.000 0.744 131 L CB -0.673 41.382 42.059 -0.007 0.000 0.895 131 L HN 0.302 nan 8.230 nan 0.000 0.433 132 E N -0.428 119.768 120.200 -0.006 0.000 2.147 132 E HA -0.311 4.039 4.350 0.000 0.000 0.199 132 E C 1.997 178.594 176.600 -0.006 0.000 1.005 132 E CA 1.318 57.715 56.400 -0.006 0.000 0.810 132 E CB -0.182 29.515 29.700 -0.006 0.000 0.736 132 E HN 0.644 nan 8.360 nan 0.000 0.460 133 A N 0.701 123.517 122.820 -0.006 0.000 1.972 133 A HA -0.222 4.098 4.320 0.000 0.000 0.219 133 A C 2.099 179.680 177.584 -0.006 0.000 1.169 133 A CA 1.333 53.366 52.037 -0.006 0.000 0.635 133 A CB -0.335 18.661 19.000 -0.006 0.000 0.810 133 A HN 0.262 nan 8.150 nan 0.000 0.446 134 Q N -0.027 119.769 119.800 -0.006 0.000 1.965 134 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 134 Q C 1.511 177.508 176.000 -0.006 0.000 0.981 134 Q CA 1.492 57.291 55.803 -0.006 0.000 0.834 134 Q CB -1.100 27.635 28.738 -0.006 0.000 0.900 134 Q HN 0.699 nan 8.270 nan 0.000 0.426 135 C N 2.642 121.939 119.300 -0.005 0.000 3.329 135 C HA 0.183 4.644 4.460 0.000 0.000 0.537 135 C C 1.377 176.364 174.990 -0.005 0.000 1.034 135 C CA -0.391 58.624 59.018 -0.005 0.000 1.086 135 C CB -1.356 26.381 27.740 -0.005 0.000 1.392 135 C HN 0.324 nan 8.230 nan 0.000 0.612 136 Q N -0.019 119.778 119.800 -0.005 0.000 2.254 136 Q HA 0.131 4.471 4.340 0.000 0.000 0.259 136 Q C 0.348 176.345 176.000 -0.005 0.000 0.815 136 Q CA 0.415 56.215 55.803 -0.005 0.000 0.961 136 Q CB 0.733 29.468 28.738 -0.005 0.000 1.140 136 Q HN 0.673 nan 8.270 nan 0.000 0.502 137 E N 2.352 122.549 120.200 -0.006 0.000 2.242 137 E HA 0.386 4.736 4.350 0.000 0.000 0.275 137 E C -1.855 174.741 176.600 -0.006 0.000 1.002 137 E CA -1.637 54.759 56.400 -0.006 0.000 0.841 137 E CB 0.911 30.607 29.700 -0.007 0.000 1.109 137 E HN 0.083 nan 8.360 nan 0.000 0.394 138 P HA 0.237 nan 4.420 nan 0.000 0.277 138 P C -0.295 177.001 177.300 -0.007 0.000 1.271 138 P CA -0.476 62.620 63.100 -0.006 0.000 0.795 138 P CB 0.568 32.265 31.700 -0.005 0.000 1.101 139 C N 0.301 119.597 119.300 -0.007 0.000 2.662 139 C HA 0.162 4.623 4.460 0.000 0.000 0.420 139 C C 1.081 176.064 174.990 -0.011 0.000 1.314 139 C CA -0.228 58.784 59.018 -0.009 0.000 1.963 139 C CB -1.135 26.600 27.740 -0.009 0.000 2.686 139 C HN 0.486 nan 8.230 nan 0.000 0.609 140 K N 2.025 122.417 120.400 -0.012 0.000 2.312 140 K HA 0.103 4.423 4.320 0.000 0.000 0.287 140 K C -0.191 176.399 176.600 -0.016 0.000 1.062 140 K CA -0.091 56.188 56.287 -0.015 0.000 0.934 140 K CB 0.301 32.792 32.500 -0.016 0.000 1.027 140 K HN 0.668 nan 8.250 nan 0.000 0.478 141 D N 2.817 123.207 120.400 -0.017 0.000 2.325 141 D HA -0.021 4.619 4.640 0.000 0.000 0.251 141 D C 1.085 177.372 176.300 -0.023 0.000 1.196 141 D CA -0.096 53.893 54.000 -0.019 0.000 0.866 141 D CB 1.419 42.209 40.800 -0.017 0.000 1.101 141 D HN 0.669 nan 8.370 nan 0.000 0.476 142 T N 0.214 114.755 114.554 -0.022 0.000 2.897 142 T HA -0.112 4.238 4.350 0.000 0.000 0.271 142 T C 1.219 175.903 174.700 -0.025 0.000 1.084 142 T CA 0.768 62.855 62.100 -0.022 0.000 1.123 142 T CB -0.508 68.350 68.868 -0.018 0.000 0.865 142 T HN 0.238 nan 8.240 nan 0.000 0.496 143 V N -0.120 119.779 119.914 -0.025 0.000 2.530 143 V HA 0.609 4.729 4.120 0.000 0.000 0.282 143 V C -0.779 175.291 176.094 -0.040 0.000 1.048 143 V CA -0.922 61.363 62.300 -0.025 0.000 0.997 143 V CB 0.733 32.544 31.823 -0.020 0.000 0.987 143 V HN 0.489 nan 8.190 nan 0.000 0.477 144 Q N 4.243 124.008 119.800 -0.058 0.000 2.377 144 Q HA 0.635 4.975 4.340 0.000 0.000 0.279 144 Q C -1.197 174.723 176.000 -0.132 0.000 1.049 144 Q CA -0.676 55.066 55.803 -0.102 0.000 0.825 144 Q CB 3.075 31.723 28.738 -0.150 0.000 1.401 144 Q HN 0.827 nan 8.270 nan 0.000 0.404 145 I N 1.674 122.173 120.570 -0.119 0.000 2.488 145 I HA 0.287 4.457 4.170 0.000 0.000 0.299 145 I C -0.490 175.506 176.117 -0.202 0.000 0.984 145 I CA -0.799 60.447 61.300 -0.089 0.000 1.250 145 I CB 0.850 38.842 38.000 -0.013 0.000 1.389 145 I HN 0.554 nan 8.210 nan 0.000 0.488 146 H N 2.796 121.627 119.070 -0.397 0.000 2.548 146 H HA 0.136 4.692 4.556 0.000 0.000 0.331 146 H C -0.060 175.154 175.328 -0.189 0.000 1.093 146 H CA -0.525 55.256 56.048 -0.445 0.000 1.367 146 H CB 0.529 29.643 29.762 -1.080 0.000 1.455 146 H HN 0.496 nan 8.280 nan 0.000 0.519 147 D N 1.722 122.124 120.400 0.005 0.000 2.310 147 D HA -0.029 4.611 4.640 0.000 0.000 0.212 147 D C 0.107 176.473 176.300 0.109 0.000 0.965 147 D CA 0.595 54.627 54.000 0.053 0.000 0.879 147 D CB 0.063 40.875 40.800 0.020 0.000 0.921 147 D HN 0.475 nan 8.370 nan 0.000 0.510 148 I N 0.902 121.581 120.570 0.181 0.000 2.529 148 I HA 0.123 4.293 4.170 0.000 0.000 0.284 148 I C 0.220 176.493 176.117 0.261 0.000 1.082 148 I CA 0.187 61.624 61.300 0.229 0.000 1.406 148 I CB 0.927 39.121 38.000 0.323 0.000 1.405 148 I HN -0.194 nan 8.210 nan 0.000 0.548 149 T N 3.797 118.436 114.554 0.143 0.000 2.909 149 T HA 0.730 5.080 4.350 0.000 0.000 0.299 149 T C 0.022 174.743 174.700 0.035 0.000 1.073 149 T CA -0.634 61.530 62.100 0.106 0.000 0.999 149 T CB 2.177 71.094 68.868 0.083 0.000 1.098 149 T HN 0.932 nan 8.240 nan 0.000 0.477 150 G N 0.870 109.670 108.800 0.001 0.000 2.753 150 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 150 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 150 G C -0.454 174.423 174.900 -0.037 0.000 1.242 150 G CA -0.697 44.387 45.100 -0.026 0.000 0.810 150 G HN 0.458 nan 8.290 nan 0.000 0.515 151 K N 0.251 120.632 120.400 -0.032 0.000 2.314 151 K HA 0.252 4.572 4.320 0.000 0.000 0.198 151 K C 0.264 176.856 176.600 -0.013 0.000 1.045 151 K CA 1.021 57.299 56.287 -0.016 0.000 0.988 151 K CB 0.316 32.821 32.500 0.008 0.000 0.783 151 K HN 0.667 nan 8.250 nan 0.000 0.484 152 D N -3.041 117.340 120.400 -0.032 0.000 2.755 152 D HA -0.021 4.619 4.640 0.000 0.000 0.277 152 D C 0.323 176.571 176.300 -0.086 0.000 1.261 152 D CA -0.575 53.412 54.000 -0.023 0.000 0.759 152 D CB 0.292 41.149 40.800 0.095 0.000 1.279 152 D HN -0.106 nan 8.370 nan 0.000 0.420 153 c N -0.006 118.531 118.600 -0.104 0.000 2.398 153 c HA -0.168 4.402 4.570 0.000 0.000 0.279 153 c C 2.501 176.462 174.090 -0.215 0.000 1.250 153 c CA 1.608 57.814 56.329 -0.205 0.000 1.786 153 c CB -1.221 41.183 42.510 -0.176 0.000 2.018 153 c HN 0.631 nan 8.230 nan 0.000 0.494 154 Q N 1.387 121.091 119.800 -0.161 0.000 2.049 154 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 154 Q C 1.710 177.614 176.000 -0.159 0.000 0.971 154 Q CA 2.199 57.888 55.803 -0.190 0.000 0.833 154 Q CB -0.616 27.999 28.738 -0.204 0.000 0.896 154 Q HN 0.675 nan 8.270 nan 0.000 0.434 155 D N -0.628 119.700 120.400 -0.120 0.000 2.149 155 D HA -0.165 4.475 4.640 0.000 0.000 0.198 155 D C 1.686 177.923 176.300 -0.106 0.000 0.990 155 D CA 1.451 55.393 54.000 -0.096 0.000 0.839 155 D CB -0.147 40.615 40.800 -0.064 0.000 0.948 155 D HN 0.422 nan 8.370 nan 0.000 0.460 156 I N 0.339 120.824 120.570 -0.142 0.000 2.179 156 I HA -0.254 3.916 4.170 0.000 0.000 0.242 156 I C 2.539 178.557 176.117 -0.166 0.000 1.088 156 I CA 1.060 62.261 61.300 -0.165 0.000 1.357 156 I CB -0.506 37.315 38.000 -0.298 0.000 1.051 156 I HN 0.073 nan 8.210 nan 0.000 0.409 157 A N 1.336 124.033 122.820 -0.204 0.000 1.917 157 A HA -0.245 4.075 4.320 0.000 0.000 0.219 157 A C 2.012 179.529 177.584 -0.111 0.000 1.182 157 A CA 2.132 54.068 52.037 -0.168 0.000 0.633 157 A CB -0.778 18.112 19.000 -0.183 0.000 0.819 157 A HN 0.463 nan 8.150 nan 0.000 0.448 158 N N 0.224 118.859 118.700 -0.107 0.000 2.166 158 N HA -0.137 4.604 4.740 0.000 0.000 0.186 158 N C 1.481 176.957 175.510 -0.058 0.000 1.019 158 N CA 1.515 54.516 53.050 -0.081 0.000 0.856 158 N CB -0.359 38.079 38.487 -0.082 0.000 0.993 158 N HN 0.599 nan 8.380 nan 0.000 0.426 159 K N -0.575 119.793 120.400 -0.054 0.000 2.211 159 K HA 0.029 4.349 4.320 0.000 0.000 0.203 159 K C 1.214 177.804 176.600 -0.016 0.000 1.050 159 K CA 1.086 57.356 56.287 -0.029 0.000 0.945 159 K CB 0.235 32.723 32.500 -0.019 0.000 0.732 159 K HN 0.365 nan 8.250 nan 0.000 0.451 160 G N 0.022 108.808 108.800 -0.022 0.000 3.259 160 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 160 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 160 G C -0.006 174.899 174.900 0.008 0.000 0.993 160 G CA -0.226 44.872 45.100 -0.004 0.000 0.836 160 G HN 0.350 nan 8.290 nan 0.000 0.514 161 A N 0.691 123.513 122.820 0.004 0.000 2.598 161 A HA 0.461 4.781 4.320 0.000 0.000 0.239 161 A C 1.117 178.697 177.584 -0.005 0.000 1.032 161 A CA 1.515 53.568 52.037 0.026 0.000 0.760 161 A CB 0.128 19.050 19.000 -0.129 0.000 0.946 161 A HN 0.461 nan 8.150 nan 0.000 0.512 162 K N 0.884 121.312 120.400 0.046 0.000 2.474 162 K HA 0.089 4.409 4.320 0.000 0.000 0.204 162 K C 0.174 176.794 176.600 0.033 0.000 1.220 162 K CA 0.283 56.584 56.287 0.025 0.000 0.966 162 K CB 0.549 33.070 32.500 0.034 0.000 1.049 162 K HN 0.851 nan 8.250 nan 0.000 0.554 163 Q N 1.162 121.005 119.800 0.071 0.000 2.274 163 Q HA 0.230 4.570 4.340 0.000 0.000 0.260 163 Q C -0.774 175.238 176.000 0.020 0.000 0.974 163 Q CA -0.655 55.187 55.803 0.065 0.000 0.876 163 Q CB 2.091 30.903 28.738 0.124 0.000 1.297 163 Q HN 0.022 nan 8.270 nan 0.000 0.446 164 S N 0.562 116.256 115.700 -0.010 0.000 2.411 164 S HA 0.648 5.118 4.470 0.000 0.000 0.304 164 S C 0.044 174.595 174.600 -0.081 0.000 1.098 164 S CA -0.315 57.813 58.200 -0.121 0.000 1.068 164 S CB 0.608 63.739 63.200 -0.115 0.000 1.032 164 S HN 0.750 nan 8.310 nan 0.000 0.511 165 G N 2.117 110.850 108.800 -0.111 0.000 2.976 165 G HA2 0.557 4.517 3.960 0.000 0.000 0.276 165 G HA3 0.557 4.517 3.960 0.000 0.000 0.276 165 G C -1.243 173.664 174.900 0.011 0.000 1.207 165 G CA -1.097 43.999 45.100 -0.007 0.000 0.803 165 G HN 0.624 nan 8.290 nan 0.000 0.572 166 L N 0.905 122.141 121.223 0.023 0.000 2.275 166 L HA 0.582 4.922 4.340 0.000 0.000 0.288 166 L C -1.113 175.706 176.870 -0.084 0.000 1.046 166 L CA -0.535 54.319 54.840 0.024 0.000 0.805 166 L CB 0.910 42.964 42.059 -0.009 0.000 1.193 166 L HN 0.412 nan 8.230 nan 0.000 0.426 167 Y N 1.722 121.911 120.300 -0.184 0.000 2.605 167 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 167 Y C -0.599 175.159 175.900 -0.236 0.000 1.036 167 Y CA -0.908 57.107 58.100 -0.142 0.000 1.065 167 Y CB 1.710 40.092 38.460 -0.131 0.000 1.288 167 Y HN 0.213 nan 8.280 nan 0.000 0.481 168 F N 3.334 123.336 119.950 0.087 0.000 2.361 168 F HA 0.489 5.016 4.527 0.000 0.000 0.364 168 F C 0.209 175.931 175.800 -0.130 0.000 1.120 168 F CA -1.032 56.939 58.000 -0.049 0.000 1.102 168 F CB 0.417 39.401 39.000 -0.027 0.000 1.183 168 F HN 0.254 nan 8.300 nan 0.000 0.476 169 I N 0.733 121.217 120.570 -0.144 0.000 2.924 169 I HA 0.656 4.827 4.170 0.000 0.000 0.316 169 I C -0.805 175.120 176.117 -0.320 0.000 1.014 169 I CA -0.997 60.163 61.300 -0.234 0.000 1.106 169 I CB 2.128 39.946 38.000 -0.303 0.000 1.311 169 I HN 0.484 nan 8.210 nan 0.000 0.502 170 K N 3.678 123.971 120.400 -0.178 0.000 2.739 170 K HA 0.460 4.780 4.320 0.000 0.000 0.288 170 K C -2.916 173.674 176.600 -0.016 0.000 1.142 170 K CA -1.110 55.127 56.287 -0.084 0.000 1.060 170 K CB 1.687 34.169 32.500 -0.029 0.000 1.338 170 K HN 0.387 nan 8.250 nan 0.000 0.514 171 P HA 0.042 nan 4.420 nan 0.000 0.274 171 P C 0.881 178.202 177.300 0.035 0.000 1.264 171 P CA -0.384 62.740 63.100 0.039 0.000 0.795 171 P CB 0.666 32.401 31.700 0.059 0.000 1.064 172 L N -0.138 121.102 121.223 0.029 0.000 1.976 172 L HA -0.156 4.184 4.340 0.000 0.000 0.209 172 L C 1.602 178.488 176.870 0.026 0.000 1.071 172 L CA 1.859 56.713 54.840 0.023 0.000 0.746 172 L CB -0.832 41.240 42.059 0.021 0.000 0.890 172 L HN 0.330 nan 8.230 nan 0.000 0.432 173 K N 0.588 121.001 120.400 0.022 0.000 2.589 173 K HA 0.220 4.540 4.320 0.000 0.000 0.204 173 K C 0.307 176.931 176.600 0.041 0.000 1.029 173 K CA -0.295 56.007 56.287 0.025 0.000 1.177 173 K CB -0.020 32.487 32.500 0.012 0.000 0.902 173 K HN 0.202 nan 8.250 nan 0.000 0.501 174 A N 1.086 123.941 122.820 0.058 0.000 2.366 174 A HA 0.137 4.457 4.320 0.000 0.000 0.272 174 A C 0.558 178.190 177.584 0.080 0.000 1.135 174 A CA -0.489 51.604 52.037 0.093 0.000 0.804 174 A CB 0.221 19.308 19.000 0.145 0.000 1.064 174 A HN 0.324 nan 8.150 nan 0.000 0.499 175 N N -0.143 118.607 118.700 0.083 0.000 2.142 175 N HA -0.117 4.623 4.740 0.000 0.000 0.186 175 N C 0.550 176.101 175.510 0.069 0.000 1.023 175 N CA 1.162 54.252 53.050 0.066 0.000 0.852 175 N CB 0.102 38.626 38.487 0.062 0.000 0.998 175 N HN 0.748 nan 8.380 nan 0.000 0.424 176 Q N -0.015 119.848 119.800 0.105 0.000 2.565 176 Q HA 0.152 4.492 4.340 0.000 0.000 0.294 176 Q C -1.366 174.742 176.000 0.179 0.000 1.005 176 Q CA -0.766 55.100 55.803 0.105 0.000 0.771 176 Q CB 1.380 30.174 28.738 0.094 0.000 1.486 176 Q HN 0.137 nan 8.270 nan 0.000 0.422 177 Q N 0.701 120.573 119.800 0.120 0.000 2.414 177 Q HA 0.612 4.952 4.340 0.000 0.000 0.206 177 Q C -0.774 175.453 176.000 0.378 0.000 1.058 177 Q CA -0.430 55.452 55.803 0.132 0.000 1.025 177 Q CB 0.658 29.386 28.738 -0.017 0.000 1.196 177 Q HN 0.553 nan 8.270 nan 0.000 0.586 178 F N -3.077 117.092 119.950 0.365 0.000 2.708 178 F HA 0.435 4.962 4.527 0.000 0.000 0.309 178 F C -2.018 173.881 175.800 0.165 0.000 1.120 178 F CA -1.536 56.665 58.000 0.335 0.000 0.978 178 F CB 0.465 39.547 39.000 0.135 0.000 1.283 178 F HN 0.519 nan 8.300 nan 0.000 0.439 179 L N 3.953 125.170 121.223 -0.010 0.000 2.439 179 L HA 0.776 5.116 4.340 0.000 0.000 0.269 179 L C -0.302 176.524 176.870 -0.074 0.000 1.179 179 L CA -0.025 54.559 54.840 -0.426 0.000 0.828 179 L CB 1.350 43.066 42.059 -0.570 0.000 1.106 179 L HN 0.972 nan 8.230 nan 0.000 0.467 180 V N 1.777 121.615 119.914 -0.126 0.000 3.232 180 V HA 0.468 4.588 4.120 0.000 0.000 0.303 180 V C -1.574 174.519 176.094 -0.001 0.000 1.311 180 V CA -1.076 61.212 62.300 -0.019 0.000 1.061 180 V CB 1.391 33.240 31.823 0.044 0.000 1.085 180 V HN 0.702 nan 8.190 nan 0.000 0.447 181 Y N 1.301 121.550 120.300 -0.086 0.000 2.335 181 Y HA 0.774 5.324 4.550 0.000 0.000 0.339 181 Y C -0.131 175.788 175.900 0.032 0.000 0.987 181 Y CA -0.705 57.373 58.100 -0.036 0.000 1.140 181 Y CB 1.053 39.477 38.460 -0.058 0.000 1.173 181 Y HN 0.997 nan 8.280 nan 0.000 0.486 182 c N 5.537 123.754 118.600 -0.638 0.000 2.366 182 c HA 0.454 5.024 4.570 0.000 0.000 0.345 182 c C -0.258 173.398 174.090 -0.724 0.000 1.209 182 c CA -0.767 55.249 56.329 -0.522 0.000 2.050 182 c CB 0.941 43.166 42.510 -0.475 0.000 2.359 182 c HN 0.868 nan 8.230 nan 0.000 0.527 183 E N 2.164 122.204 120.200 -0.266 0.000 2.182 183 E HA 0.599 4.949 4.350 0.000 0.000 0.258 183 E C -1.458 175.207 176.600 0.109 0.000 0.879 183 E CA -0.236 56.122 56.400 -0.071 0.000 0.754 183 E CB 0.684 30.441 29.700 0.094 0.000 1.162 183 E HN 0.637 nan 8.360 nan 0.000 0.419 184 I N 4.508 125.088 120.570 0.015 0.000 2.389 184 I HA 0.245 4.415 4.170 0.000 0.000 0.288 184 I C -0.252 175.901 176.117 0.060 0.000 0.999 184 I CA -0.947 60.366 61.300 0.022 0.000 1.129 184 I CB 1.425 39.381 38.000 -0.074 0.000 1.288 184 I HN 0.538 nan 8.210 nan 0.000 0.444 185 D N 4.100 124.562 120.400 0.102 0.000 2.506 185 D HA 0.275 4.915 4.640 0.000 0.000 0.272 185 D C 1.392 177.713 176.300 0.034 0.000 1.214 185 D CA -0.617 53.432 54.000 0.083 0.000 1.067 185 D CB 0.610 41.494 40.800 0.141 0.000 1.117 185 D HN 0.503 nan 8.370 nan 0.000 0.578 186 G N -1.162 107.655 108.800 0.027 0.000 2.448 186 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 186 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 186 G C 1.370 176.270 174.900 0.000 0.000 1.127 186 G CA 0.840 45.946 45.100 0.010 0.000 0.766 186 G HN 0.459 nan 8.290 nan 0.000 0.552 187 S N -0.112 115.590 115.700 0.003 0.000 2.607 187 S HA 0.317 4.787 4.470 0.000 0.000 0.224 187 S C 1.588 176.165 174.600 -0.038 0.000 0.969 187 S CA 1.073 59.264 58.200 -0.015 0.000 0.927 187 S CB -0.524 62.670 63.200 -0.010 0.000 0.772 187 S HN 1.446 nan 8.310 nan 0.000 0.533 188 G N 1.954 110.732 108.800 -0.036 0.000 2.326 188 G HA2 -0.186 3.774 3.960 0.000 0.000 0.286 188 G HA3 -0.186 3.774 3.960 0.000 0.000 0.286 188 G C -0.615 174.218 174.900 -0.112 0.000 1.096 188 G CA -0.199 44.862 45.100 -0.065 0.000 1.003 188 G HN 0.500 nan 8.290 nan 0.000 0.503 189 N N -0.014 118.614 118.700 -0.121 0.000 2.362 189 N HA 0.634 5.374 4.740 0.000 0.000 0.298 189 N C 0.379 175.705 175.510 -0.306 0.000 1.048 189 N CA 0.308 53.198 53.050 -0.267 0.000 0.858 189 N CB 1.880 40.164 38.487 -0.338 0.000 1.218 189 N HN 0.550 nan 8.380 nan 0.000 0.488 190 G N 1.167 109.732 108.800 -0.392 0.000 2.504 190 G HA2 0.347 4.307 3.960 0.000 0.000 0.326 190 G HA3 0.347 4.307 3.960 0.000 0.000 0.326 190 G C -0.985 173.731 174.900 -0.307 0.000 1.073 190 G CA -0.559 44.361 45.100 -0.300 0.000 1.030 190 G HN 0.459 nan 8.290 nan 0.000 0.448 191 W N 2.569 123.806 121.300 -0.104 0.000 2.357 191 W HA 0.346 5.006 4.660 0.000 0.000 0.317 191 W C 0.403 176.893 176.519 -0.048 0.000 1.101 191 W CA -0.640 56.672 57.345 -0.054 0.000 1.380 191 W CB 1.002 30.429 29.460 -0.055 0.000 1.266 191 W HN 0.258 nan 8.180 nan 0.000 0.419 192 T N 3.502 118.180 114.554 0.207 0.000 2.738 192 T HA 0.221 4.571 4.350 0.000 0.000 0.294 192 T C 0.255 175.109 174.700 0.257 0.000 0.914 192 T CA -0.479 61.727 62.100 0.177 0.000 1.052 192 T CB 0.097 69.066 68.868 0.168 0.000 0.897 192 T HN 0.036 nan 8.240 nan 0.000 0.522 193 V N 5.409 125.482 119.914 0.264 0.000 2.498 193 V HA 0.294 4.414 4.120 0.000 0.000 0.279 193 V C 0.627 176.916 176.094 0.325 0.000 1.048 193 V CA -0.396 62.048 62.300 0.240 0.000 0.967 193 V CB 0.301 32.344 31.823 0.366 0.000 0.988 193 V HN 0.955 nan 8.190 nan 0.000 0.473 194 F N 0.937 120.931 119.950 0.074 0.000 2.706 194 F HA 0.528 5.055 4.527 0.000 0.000 0.313 194 F C 0.287 175.815 175.800 -0.453 0.000 1.096 194 F CA -0.254 57.691 58.000 -0.090 0.000 1.219 194 F CB 0.400 39.251 39.000 -0.248 0.000 1.051 194 F HN 0.448 nan 8.300 nan 0.000 0.568 195 Q N 2.113 121.465 119.800 -0.747 0.000 2.327 195 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 195 Q C -2.075 173.528 176.000 -0.662 0.000 0.993 195 Q CA -0.330 55.097 55.803 -0.626 0.000 0.885 195 Q CB 2.593 31.276 28.738 -0.092 0.000 1.379 195 Q HN 0.358 nan 8.270 nan 0.000 0.408 196 K N 2.737 122.719 120.400 -0.696 0.000 2.553 196 K HA 0.562 4.882 4.320 0.000 0.000 0.250 196 K C -1.624 174.843 176.600 -0.222 0.000 0.953 196 K CA -0.407 55.632 56.287 -0.413 0.000 0.800 196 K CB 1.194 33.478 32.500 -0.361 0.000 1.243 196 K HN 0.468 nan 8.250 nan 0.000 0.435 197 R N 4.007 124.405 120.500 -0.170 0.000 2.686 197 R HA 0.558 4.898 4.340 0.000 0.000 0.286 197 R C -0.365 175.890 176.300 -0.074 0.000 0.969 197 R CA -0.794 55.233 56.100 -0.123 0.000 0.898 197 R CB 1.221 31.443 30.300 -0.130 0.000 1.183 197 R HN 0.660 nan 8.270 nan 0.000 0.456 198 L N -1.508 119.661 121.223 -0.090 0.000 4.478 198 L HA 0.305 4.645 4.340 0.000 0.000 0.444 198 L C 0.172 176.913 176.870 -0.214 0.000 1.013 198 L CA 0.136 54.916 54.840 -0.100 0.000 1.688 198 L CB -0.145 41.849 42.059 -0.109 0.000 1.834 198 L HN 0.578 nan 8.230 nan 0.000 0.629 199 D N -1.088 118.991 120.400 -0.533 0.000 2.411 199 D HA 0.299 4.939 4.640 0.000 0.000 0.374 199 D C 1.377 177.063 176.300 -1.023 0.000 1.187 199 D CA 0.586 54.199 54.000 -0.644 0.000 0.928 199 D CB -0.083 40.567 40.800 -0.250 0.000 1.402 199 D HN 0.380 nan 8.370 nan 0.000 0.478 200 G N 0.860 108.966 108.800 -1.158 0.000 2.160 200 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 200 G HA3 -0.341 3.619 3.960 0.000 0.000 0.251 200 G C 1.145 175.929 174.900 -0.193 0.000 1.008 200 G CA 1.078 45.793 45.100 -0.641 0.000 0.724 200 G HN 0.903 nan 8.290 nan 0.000 0.514 201 S N -1.986 113.633 115.700 -0.134 0.000 2.481 201 S HA 0.330 4.800 4.470 0.000 0.000 0.231 201 S C 0.901 175.550 174.600 0.082 0.000 0.996 201 S CA 0.939 59.130 58.200 -0.014 0.000 0.942 201 S CB 0.563 63.761 63.200 -0.005 0.000 0.768 201 S HN 0.860 nan 8.310 nan 0.000 0.520 202 V N 2.692 122.701 119.914 0.159 0.000 2.398 202 V HA 0.366 4.486 4.120 0.000 0.000 0.286 202 V C -0.529 175.780 176.094 0.359 0.000 1.026 202 V CA -0.921 61.538 62.300 0.265 0.000 0.868 202 V CB 1.365 33.404 31.823 0.360 0.000 0.982 202 V HN 0.293 nan 8.190 nan 0.000 0.443 203 D N 3.205 123.735 120.400 0.216 0.000 2.339 203 D HA 0.182 4.822 4.640 0.000 0.000 0.256 203 D C 0.320 176.731 176.300 0.185 0.000 1.214 203 D CA 0.090 54.200 54.000 0.185 0.000 0.877 203 D CB 0.635 41.467 40.800 0.053 0.000 1.111 203 D HN 0.365 nan 8.370 nan 0.000 0.478 204 F N 2.338 122.356 119.950 0.114 0.000 2.797 204 F HA 0.134 4.662 4.527 0.000 0.000 0.302 204 F C 1.515 177.377 175.800 0.103 0.000 1.130 204 F CA 0.069 58.182 58.000 0.188 0.000 1.387 204 F CB -0.111 39.061 39.000 0.286 0.000 1.107 204 F HN 0.296 nan 8.300 nan 0.000 0.577 205 K N 2.185 122.654 120.400 0.115 0.000 2.111 205 K HA 0.089 4.409 4.320 0.000 0.000 0.249 205 K C -0.446 176.142 176.600 -0.020 0.000 1.157 205 K CA 0.055 56.392 56.287 0.082 0.000 1.048 205 K CB -0.214 32.305 32.500 0.032 0.000 1.498 205 K HN -0.159 nan 8.250 nan 0.000 0.344 206 K N 2.232 122.641 120.400 0.015 0.000 2.318 206 K HA 0.184 4.504 4.320 0.000 0.000 0.249 206 K C -0.053 176.697 176.600 0.251 0.000 0.942 206 K CA -0.850 55.370 56.287 -0.112 0.000 0.808 206 K CB 1.413 33.358 32.500 -0.924 0.000 1.189 206 K HN 0.662 nan 8.250 nan 0.000 0.428 207 N N 0.671 119.524 118.700 0.254 0.000 2.294 207 N HA -0.003 4.737 4.740 0.000 0.000 0.248 207 N C 1.034 176.702 175.510 0.263 0.000 1.300 207 N CA -0.302 52.930 53.050 0.302 0.000 0.925 207 N CB 0.599 39.270 38.487 0.306 0.000 1.188 207 N HN 0.668 nan 8.380 nan 0.000 0.512 208 W N 0.608 121.903 121.300 -0.009 0.000 2.301 208 W HA -0.218 4.442 4.660 0.000 0.000 0.325 208 W C 1.631 178.222 176.519 0.119 0.000 1.250 208 W CA 1.109 58.482 57.345 0.048 0.000 1.261 208 W CB -0.247 29.184 29.460 -0.048 0.000 1.157 208 W HN 0.411 nan 8.180 nan 0.000 0.473 209 I N 1.251 121.942 120.570 0.202 0.000 2.208 209 I HA -0.323 3.847 4.170 0.000 0.000 0.245 209 I C 2.440 178.575 176.117 0.029 0.000 1.097 209 I CA 1.750 63.103 61.300 0.090 0.000 1.363 209 I CB -1.624 36.457 38.000 0.134 0.000 1.051 209 I HN 0.215 nan 8.210 nan 0.000 0.413 210 Q N -0.956 118.874 119.800 0.050 0.000 2.291 210 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 210 Q C 1.874 177.904 176.000 0.050 0.000 0.976 210 Q CA 1.376 57.175 55.803 -0.007 0.000 0.875 210 Q CB -0.085 28.557 28.738 -0.159 0.000 0.927 210 Q HN 0.521 nan 8.270 nan 0.000 0.450 211 Y N -0.167 120.108 120.300 -0.041 0.000 2.510 211 Y HA 0.025 4.575 4.550 0.000 0.000 0.273 211 Y C 2.142 177.962 175.900 -0.133 0.000 1.119 211 Y CA 0.512 58.585 58.100 -0.046 0.000 1.286 211 Y CB 0.475 38.816 38.460 -0.198 0.000 1.061 211 Y HN -0.074 nan 8.280 nan 0.000 0.542 212 K N 0.341 120.636 120.400 -0.176 0.000 2.021 212 K HA -0.100 4.220 4.320 0.000 0.000 0.205 212 K C 1.355 177.846 176.600 -0.182 0.000 1.047 212 K CA 1.408 57.494 56.287 -0.336 0.000 0.943 212 K CB 0.142 32.453 32.500 -0.314 0.000 0.725 212 K HN 0.135 nan 8.250 nan 0.000 0.439 213 E N 0.255 120.409 120.200 -0.077 0.000 2.371 213 E HA 0.077 4.427 4.350 0.000 0.000 0.194 213 E C 0.652 177.226 176.600 -0.042 0.000 1.012 213 E CA 0.728 57.090 56.400 -0.063 0.000 0.860 213 E CB 0.341 30.030 29.700 -0.018 0.000 0.811 213 E HN 0.520 nan 8.360 nan 0.000 0.502 214 G N 1.646 110.483 108.800 0.061 0.000 2.719 214 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 214 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 214 G C -0.602 174.388 174.900 0.150 0.000 1.201 214 G CA -0.421 44.750 45.100 0.119 0.000 0.768 214 G HN 0.180 nan 8.290 nan 0.000 0.629 215 F N -0.181 119.747 119.950 -0.037 0.000 2.643 215 F HA 0.972 5.499 4.527 0.000 0.000 0.314 215 F C 0.715 176.448 175.800 -0.111 0.000 1.096 215 F CA -0.262 57.649 58.000 -0.149 0.000 0.953 215 F CB 1.502 40.334 39.000 -0.280 0.000 1.345 215 F HN 2.462 nan 8.300 nan 0.000 0.468 216 G N 0.947 109.689 108.800 -0.097 0.000 2.466 216 G HA2 0.161 4.121 3.960 0.000 0.000 0.316 216 G HA3 0.161 4.121 3.960 0.000 0.000 0.316 216 G C -2.052 172.613 174.900 -0.393 0.000 1.270 216 G CA -0.755 44.242 45.100 -0.173 0.000 0.982 216 G HN 1.213 nan 8.290 nan 0.000 0.506 217 H N -1.319 117.792 119.070 0.068 0.000 2.679 217 H HA 0.731 5.287 4.556 0.000 0.000 0.367 217 H C 0.006 175.254 175.328 -0.132 0.000 1.162 217 H CA -0.753 55.282 56.048 -0.021 0.000 1.181 217 H CB 1.737 31.497 29.762 -0.002 0.000 1.693 217 H HN 0.492 nan 8.280 nan 0.000 0.538 218 L N 2.194 123.372 121.223 -0.074 0.000 2.296 218 L HA 0.457 4.797 4.340 0.000 0.000 0.286 218 L C -0.297 176.511 176.870 -0.103 0.000 1.023 218 L CA -0.642 54.056 54.840 -0.237 0.000 0.812 218 L CB 1.263 43.167 42.059 -0.259 0.000 1.223 218 L HN 0.654 nan 8.230 nan 0.000 0.421 219 S N 2.130 117.758 115.700 -0.120 0.000 2.503 219 S HA 0.530 5.000 4.470 0.000 0.000 0.301 219 S C -2.054 172.545 174.600 -0.001 0.000 1.087 219 S CA -1.382 56.781 58.200 -0.062 0.000 1.042 219 S CB 2.028 65.183 63.200 -0.075 0.000 1.043 219 S HN 0.462 nan 8.310 nan 0.000 0.489 220 P HA 0.067 nan 4.420 nan 0.000 0.242 220 P C 0.657 178.089 177.300 0.220 0.000 1.197 220 P CA 0.565 63.772 63.100 0.178 0.000 0.765 220 P CB -0.331 31.444 31.700 0.125 0.000 0.936 221 T N -6.132 108.477 114.554 0.092 0.000 3.111 221 T HA 0.392 4.742 4.350 0.000 0.000 0.284 221 T C 1.232 175.876 174.700 -0.093 0.000 0.983 221 T CA 0.260 62.398 62.100 0.064 0.000 0.900 221 T CB -0.457 68.426 68.868 0.026 0.000 1.132 221 T HN 0.135 nan 8.240 nan 0.000 0.531 222 G N 2.557 111.119 108.800 -0.396 0.000 2.366 222 G HA2 -0.272 3.688 3.960 0.000 0.000 0.299 222 G HA3 -0.272 3.688 3.960 0.000 0.000 0.299 222 G C 0.556 175.311 174.900 -0.242 0.000 1.020 222 G CA 0.724 45.465 45.100 -0.599 0.000 1.026 222 G HN 1.071 nan 8.290 nan 0.000 0.512 223 T N -3.576 110.888 114.554 -0.149 0.000 3.132 223 T HA 0.518 4.868 4.350 0.000 0.000 0.274 223 T C 0.654 175.321 174.700 -0.055 0.000 1.011 223 T CA 0.740 62.789 62.100 -0.086 0.000 0.899 223 T CB 1.237 70.069 68.868 -0.060 0.000 1.089 223 T HN 0.579 nan 8.240 nan 0.000 0.543 224 T N 1.072 115.603 114.554 -0.038 0.000 2.940 224 T HA 0.516 4.866 4.350 0.000 0.000 0.288 224 T C -1.244 173.538 174.700 0.136 0.000 1.033 224 T CA -0.590 61.538 62.100 0.047 0.000 1.033 224 T CB 2.039 70.942 68.868 0.057 0.000 1.079 224 T HN 0.385 nan 8.240 nan 0.000 0.496 225 E N 1.520 121.828 120.200 0.181 0.000 2.191 225 E HA 0.658 5.008 4.350 0.000 0.000 0.274 225 E C -1.016 175.792 176.600 0.347 0.000 0.948 225 E CA -0.673 55.846 56.400 0.199 0.000 0.802 225 E CB 0.835 30.631 29.700 0.160 0.000 1.137 225 E HN 0.524 nan 8.360 nan 0.000 0.397 226 F N 0.946 120.966 119.950 0.117 0.000 2.978 226 F HA 0.491 5.018 4.527 0.000 0.000 0.324 226 F C -2.341 173.433 175.800 -0.043 0.000 1.157 226 F CA -1.195 56.768 58.000 -0.061 0.000 0.879 226 F CB 1.027 39.963 39.000 -0.106 0.000 1.364 226 F HN 0.518 nan 8.300 nan 0.000 0.465 227 W N 4.109 125.157 121.300 -0.421 0.000 2.802 227 W HA 0.382 5.042 4.660 0.000 0.000 0.331 227 W C -0.519 175.951 176.519 -0.081 0.000 1.021 227 W CA -0.833 56.230 57.345 -0.470 0.000 1.259 227 W CB 2.068 30.789 29.460 -1.232 0.000 1.323 227 W HN 0.882 nan 8.180 nan 0.000 0.432 228 L N 5.160 126.248 121.223 -0.225 0.000 2.012 228 L HA 0.152 4.492 4.340 0.000 0.000 0.210 228 L C 0.926 177.611 176.870 -0.308 0.000 1.073 228 L CA 2.988 57.751 54.840 -0.129 0.000 0.748 228 L CB -0.623 41.434 42.059 -0.003 0.000 0.891 228 L HN 0.676 nan 8.230 nan 0.000 0.431 229 G N -1.733 106.719 108.800 -0.580 0.000 2.873 229 G HA2 -0.149 3.811 3.960 0.000 0.000 0.507 229 G HA3 -0.149 3.811 3.960 0.000 0.000 0.507 229 G C 0.046 174.697 174.900 -0.415 0.000 1.440 229 G CA -0.035 44.890 45.100 -0.290 0.000 1.016 229 G HN 0.278 nan 8.290 nan 0.000 0.615 230 N N 0.230 118.690 118.700 -0.399 0.000 2.060 230 N HA -0.242 4.498 4.740 0.000 0.000 0.195 230 N C 2.006 177.103 175.510 -0.689 0.000 1.028 230 N CA 1.715 54.306 53.050 -0.765 0.000 0.861 230 N CB 0.014 37.597 38.487 -1.506 0.000 1.029 230 N HN 0.636 nan 8.380 nan 0.000 0.428 231 E N 1.670 121.520 120.200 -0.583 0.000 2.085 231 E HA -0.184 4.166 4.350 0.000 0.000 0.194 231 E C 1.514 178.044 176.600 -0.118 0.000 0.994 231 E CA 1.556 57.880 56.400 -0.126 0.000 0.801 231 E CB 0.062 29.733 29.700 -0.049 0.000 0.743 231 E HN 0.297 nan 8.360 nan 0.000 0.453 232 K N -0.001 120.213 120.400 -0.310 0.000 1.985 232 K HA -0.090 4.230 4.320 0.000 0.000 0.210 232 K C 2.394 178.883 176.600 -0.186 0.000 1.047 232 K CA 1.684 57.730 56.287 -0.402 0.000 0.932 232 K CB -0.432 31.650 32.500 -0.696 0.000 0.716 232 K HN 0.203 nan 8.250 nan 0.000 0.439 233 I N 0.988 121.405 120.570 -0.256 0.000 2.248 233 I HA -0.331 3.839 4.170 0.000 0.000 0.248 233 I C 2.707 178.739 176.117 -0.141 0.000 1.107 233 I CA 1.549 62.695 61.300 -0.257 0.000 1.373 233 I CB -0.547 37.148 38.000 -0.509 0.000 1.055 233 I HN 0.280 nan 8.210 nan 0.000 0.418 234 H N 1.671 120.642 119.070 -0.166 0.000 2.270 234 H HA -0.160 4.396 4.556 0.000 0.000 0.299 234 H C 2.113 177.406 175.328 -0.058 0.000 1.077 234 H CA 1.902 57.912 56.048 -0.063 0.000 1.294 234 H CB -0.532 29.286 29.762 0.092 0.000 1.371 234 H HN 0.180 nan 8.280 nan 0.000 0.491 235 L N -0.295 120.764 121.223 -0.273 0.000 2.081 235 L HA -0.205 4.136 4.340 0.000 0.000 0.212 235 L C 2.622 179.387 176.870 -0.176 0.000 1.080 235 L CA 1.593 56.270 54.840 -0.270 0.000 0.754 235 L CB -0.462 41.571 42.059 -0.044 0.000 0.893 235 L HN 0.352 nan 8.230 nan 0.000 0.433 236 I N -0.709 119.785 120.570 -0.126 0.000 2.162 236 I HA -0.240 3.930 4.170 0.000 0.000 0.238 236 I C 2.809 178.649 176.117 -0.462 0.000 1.076 236 I CA 1.410 62.610 61.300 -0.167 0.000 1.353 236 I CB -0.603 37.339 38.000 -0.096 0.000 1.063 236 I HN 0.291 nan 8.210 nan 0.000 0.408 237 S N 0.276 115.669 115.700 -0.512 0.000 2.383 237 S HA -0.189 4.282 4.470 0.000 0.000 0.229 237 S C 1.702 176.117 174.600 -0.309 0.000 1.030 237 S CA 1.626 59.460 58.200 -0.610 0.000 1.002 237 S CB -1.281 61.715 63.200 -0.339 0.000 0.829 237 S HN 0.601 nan 8.310 nan 0.000 0.467 238 T N 0.412 114.827 114.554 -0.232 0.000 3.240 238 T HA 0.383 4.733 4.350 0.000 0.000 0.248 238 T C -0.067 174.581 174.700 -0.086 0.000 0.929 238 T CA -0.829 61.194 62.100 -0.129 0.000 0.939 238 T CB -0.542 68.229 68.868 -0.162 0.000 1.114 238 T HN 0.757 nan 8.240 nan 0.000 0.558 239 Q N -0.269 119.526 119.800 -0.008 0.000 2.345 239 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 239 Q C 0.364 176.423 176.000 0.098 0.000 1.054 239 Q CA -0.779 55.046 55.803 0.037 0.000 0.835 239 Q CB 1.625 30.386 28.738 0.039 0.000 1.339 239 Q HN 0.093 nan 8.270 nan 0.000 0.447 240 S N 1.411 117.148 115.700 0.061 0.000 3.143 240 S HA -0.341 4.129 4.470 0.000 0.000 0.291 240 S C 0.840 175.476 174.600 0.060 0.000 1.294 240 S CA 1.780 60.013 58.200 0.055 0.000 1.115 240 S CB -1.681 61.552 63.200 0.056 0.000 1.318 240 S HN 2.248 nan 8.310 nan 0.000 0.685 241 A N -0.988 121.874 122.820 0.070 0.000 2.790 241 A HA -0.241 4.079 4.320 0.000 0.000 0.277 241 A C 0.462 178.098 177.584 0.087 0.000 1.435 241 A CA 1.546 53.626 52.037 0.071 0.000 0.877 241 A CB -2.688 16.343 19.000 0.050 0.000 1.007 241 A HN 1.854 nan 8.150 nan 0.000 0.613 242 I N -1.974 118.661 120.570 0.109 0.000 2.532 242 I HA 0.616 4.786 4.170 0.000 0.000 0.292 242 I C -1.724 174.472 176.117 0.133 0.000 1.014 242 I CA -2.461 58.888 61.300 0.082 0.000 1.340 242 I CB 0.774 38.784 38.000 0.018 0.000 1.422 242 I HN 0.144 nan 8.210 nan 0.000 0.528 243 P HA 0.117 nan 4.420 nan 0.000 0.266 243 P C -1.549 175.820 177.300 0.115 0.000 1.215 243 P CA 0.644 63.834 63.100 0.150 0.000 0.763 243 P CB 0.242 32.059 31.700 0.195 0.000 0.806 244 Y N 1.749 122.136 120.300 0.144 0.000 2.587 244 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 244 Y C 0.480 176.490 175.900 0.183 0.000 1.065 244 Y CA -0.502 57.707 58.100 0.181 0.000 1.126 244 Y CB 2.323 40.903 38.460 0.200 0.000 1.279 244 Y HN 0.516 nan 8.280 nan 0.000 0.489 245 A N 1.639 124.705 122.820 0.410 0.000 2.527 245 A HA 0.796 5.116 4.320 0.000 0.000 0.293 245 A C -2.336 175.385 177.584 0.227 0.000 1.117 245 A CA -0.678 51.516 52.037 0.262 0.000 0.723 245 A CB 1.684 20.872 19.000 0.313 0.000 1.313 245 A HN 0.631 nan 8.150 nan 0.000 0.411 246 L N 0.547 121.815 121.223 0.076 0.000 2.385 246 L HA 0.797 5.137 4.340 0.000 0.000 0.273 246 L C -0.293 176.583 176.870 0.009 0.000 0.990 246 L CA -0.287 54.479 54.840 -0.122 0.000 0.821 246 L CB 1.720 43.353 42.059 -0.710 0.000 1.279 246 L HN 0.823 nan 8.230 nan 0.000 0.412 247 R N 3.848 124.355 120.500 0.011 0.000 2.637 247 R HA 0.853 5.193 4.340 0.000 0.000 0.291 247 R C -1.888 174.278 176.300 -0.224 0.000 0.963 247 R CA -0.660 55.385 56.100 -0.092 0.000 0.901 247 R CB 1.891 32.096 30.300 -0.158 0.000 1.160 247 R HN 0.547 nan 8.270 nan 0.000 0.457 248 V N 3.665 123.411 119.914 -0.280 0.000 2.444 248 V HA 0.342 4.462 4.120 0.000 0.000 0.294 248 V C -0.669 175.150 176.094 -0.458 0.000 1.022 248 V CA -0.767 61.303 62.300 -0.383 0.000 0.850 248 V CB 1.630 33.162 31.823 -0.486 0.000 0.992 248 V HN 0.834 nan 8.190 nan 0.000 0.426 249 E N 4.926 124.865 120.200 -0.436 0.000 2.166 249 E HA 0.618 4.968 4.350 0.000 0.000 0.275 249 E C -1.371 174.965 176.600 -0.439 0.000 0.941 249 E CA -0.775 55.363 56.400 -0.436 0.000 0.784 249 E CB 2.235 31.710 29.700 -0.375 0.000 1.115 249 E HN 0.287 nan 8.360 nan 0.000 0.399 250 L N 1.831 122.739 121.223 -0.524 0.000 2.323 250 L HA 0.545 4.885 4.340 0.000 0.000 0.265 250 L C -0.258 176.409 176.870 -0.339 0.000 1.012 250 L CA -0.530 54.030 54.840 -0.466 0.000 0.820 250 L CB 1.627 43.272 42.059 -0.691 0.000 1.334 250 L HN 0.701 nan 8.230 nan 0.000 0.427 251 E N 0.713 120.859 120.200 -0.090 0.000 2.321 251 E HA 0.276 4.626 4.350 0.000 0.000 0.281 251 E C -1.494 175.207 176.600 0.169 0.000 0.910 251 E CA -0.545 55.881 56.400 0.045 0.000 0.770 251 E CB 2.164 31.814 29.700 -0.083 0.000 1.225 251 E HN 0.701 nan 8.360 nan 0.000 0.417 252 D N 2.065 122.671 120.400 0.343 0.000 2.469 252 D HA 0.077 4.717 4.640 0.000 0.000 0.278 252 D C 0.150 176.506 176.300 0.094 0.000 1.231 252 D CA -0.352 53.858 54.000 0.350 0.000 1.075 252 D CB 0.178 41.214 40.800 0.394 0.000 1.121 252 D HN 0.533 nan 8.370 nan 0.000 0.571 253 W N -0.729 120.702 121.300 0.217 0.000 3.364 253 W HA 0.340 5.000 4.660 0.000 0.000 0.397 253 W C 0.460 177.045 176.519 0.111 0.000 1.107 253 W CA -0.483 56.941 57.345 0.131 0.000 1.892 253 W CB -0.420 29.101 29.460 0.101 0.000 1.027 253 W HN 0.185 nan 8.180 nan 0.000 0.761 254 N N -0.423 118.415 118.700 0.231 0.000 2.307 254 N HA 0.096 4.836 4.740 0.000 0.000 0.248 254 N C 1.400 176.972 175.510 0.103 0.000 1.322 254 N CA 0.687 53.829 53.050 0.154 0.000 0.861 254 N CB 1.174 39.741 38.487 0.132 0.000 1.303 254 N HN 0.205 nan 8.380 nan 0.000 0.498 255 G N 1.789 110.636 108.800 0.078 0.000 2.228 255 G HA2 -0.369 3.591 3.960 0.000 0.000 0.270 255 G HA3 -0.369 3.591 3.960 0.000 0.000 0.270 255 G C 0.234 175.174 174.900 0.068 0.000 0.976 255 G CA 0.277 45.402 45.100 0.042 0.000 0.636 255 G HN 0.357 nan 8.290 nan 0.000 0.542 256 R N 1.336 121.912 120.500 0.128 0.000 2.489 256 R HA 0.468 4.808 4.340 0.000 0.000 0.287 256 R C 0.746 177.198 176.300 0.253 0.000 1.053 256 R CA 0.849 57.059 56.100 0.182 0.000 1.036 256 R CB 0.420 30.846 30.300 0.210 0.000 0.966 256 R HN 0.451 nan 8.270 nan 0.000 0.432 257 T N -1.301 113.325 114.554 0.120 0.000 2.926 257 T HA 0.697 5.047 4.350 0.000 0.000 0.289 257 T C -0.272 174.275 174.700 -0.254 0.000 1.054 257 T CA -0.873 61.177 62.100 -0.084 0.000 1.015 257 T CB 1.997 70.778 68.868 -0.144 0.000 1.167 257 T HN 0.615 nan 8.240 nan 0.000 0.526 258 S N -0.264 115.075 115.700 -0.601 0.000 2.588 258 S HA 0.845 5.316 4.470 0.000 0.000 0.269 258 S C -0.713 173.519 174.600 -0.613 0.000 1.157 258 S CA -0.567 57.234 58.200 -0.665 0.000 0.824 258 S CB 1.436 63.903 63.200 -1.222 0.000 1.126 258 S HN 1.536 nan 8.310 nan 0.000 0.464 259 T N -1.997 112.284 114.554 -0.454 0.000 2.883 259 T HA 0.915 5.265 4.350 0.000 0.000 0.296 259 T C -0.772 173.759 174.700 -0.280 0.000 1.117 259 T CA -0.645 61.219 62.100 -0.393 0.000 1.006 259 T CB 1.406 70.091 68.868 -0.305 0.000 1.191 259 T HN 2.008 nan 8.240 nan 0.000 0.508 260 A N 1.498 124.174 122.820 -0.239 0.000 2.465 260 A HA 0.679 4.999 4.320 0.000 0.000 0.292 260 A C -1.678 175.839 177.584 -0.112 0.000 1.041 260 A CA -0.846 51.174 52.037 -0.028 0.000 0.718 260 A CB 1.215 20.301 19.000 0.144 0.000 1.266 260 A HN 0.786 nan 8.150 nan 0.000 0.403 261 D N 0.817 121.038 120.400 -0.298 0.000 2.252 261 D HA 0.592 5.232 4.640 0.000 0.000 0.245 261 D C -1.407 174.579 176.300 -0.524 0.000 1.009 261 D CA 0.313 54.148 54.000 -0.275 0.000 0.870 261 D CB 1.328 42.013 40.800 -0.193 0.000 1.251 261 D HN 0.406 nan 8.370 nan 0.000 0.460 262 Y N 0.205 120.431 120.300 -0.124 0.000 2.326 262 Y HA 0.509 5.059 4.550 0.000 0.000 0.329 262 Y C 0.370 176.119 175.900 -0.252 0.000 0.973 262 Y CA -1.073 56.913 58.100 -0.191 0.000 1.162 262 Y CB 1.724 40.015 38.460 -0.283 0.000 1.147 262 Y HN 0.424 nan 8.280 nan 0.000 0.456 263 A N 2.816 125.357 122.820 -0.465 0.000 2.351 263 A HA 0.547 4.867 4.320 0.000 0.000 0.257 263 A C 0.416 177.691 177.584 -0.516 0.000 1.087 263 A CA -0.459 51.014 52.037 -0.941 0.000 0.798 263 A CB 0.072 18.091 19.000 -1.635 0.000 1.033 263 A HN 0.943 nan 8.150 nan 0.000 0.488 264 M N -0.207 119.115 119.600 -0.463 0.000 2.360 264 M HA -0.164 4.316 4.480 0.000 0.000 0.202 264 M C -0.350 176.014 176.300 0.107 0.000 0.390 264 M CA 0.432 55.675 55.300 -0.095 0.000 0.470 264 M CB -2.036 30.526 32.600 -0.064 0.000 1.637 264 M HN 0.666 nan 8.290 nan 0.000 0.885 265 F N 1.367 121.341 119.950 0.040 0.000 2.471 265 F HA 0.538 5.065 4.527 0.000 0.000 0.353 265 F C 0.499 176.349 175.800 0.083 0.000 1.113 265 F CA 0.397 58.464 58.000 0.113 0.000 1.262 265 F CB 0.500 39.583 39.000 0.138 0.000 1.146 265 F HN 0.221 nan 8.300 nan 0.000 0.578 266 K N 4.358 124.229 120.400 -0.883 0.000 2.598 266 K HA 0.552 4.872 4.320 0.000 0.000 0.271 266 K C -2.475 173.704 176.600 -0.703 0.000 0.947 266 K CA -0.770 55.133 56.287 -0.640 0.000 0.854 266 K CB 1.822 34.185 32.500 -0.227 0.000 1.401 266 K HN 0.483 nan 8.250 nan 0.000 0.415 267 V N 2.426 122.090 119.914 -0.416 0.000 2.487 267 V HA 0.504 4.624 4.120 0.000 0.000 0.298 267 V C 0.660 176.805 176.094 0.086 0.000 1.028 267 V CA -0.466 61.736 62.300 -0.164 0.000 0.860 267 V CB 1.453 33.227 31.823 -0.083 0.000 0.991 267 V HN 0.916 nan 8.190 nan 0.000 0.427 268 G N 5.496 114.320 108.800 0.039 0.000 2.651 268 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 268 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 268 G C -2.415 172.240 174.900 -0.407 0.000 1.216 268 G CA -0.940 44.129 45.100 -0.052 0.000 0.913 268 G HN 0.548 nan 8.290 nan 0.000 0.535 269 P HA 0.066 nan 4.420 nan 0.000 0.273 269 P C 0.454 177.265 177.300 -0.816 0.000 1.250 269 P CA -0.152 62.414 63.100 -0.889 0.000 0.793 269 P CB 1.373 32.832 31.700 -0.402 0.000 1.011 270 E N 0.876 120.519 120.200 -0.928 0.000 2.110 270 E HA -0.187 4.164 4.350 0.000 0.000 0.193 270 E C 1.923 178.302 176.600 -0.367 0.000 0.988 270 E CA 1.270 57.096 56.400 -0.957 0.000 0.804 270 E CB -0.531 28.906 29.700 -0.438 0.000 0.745 270 E HN 0.476 nan 8.360 nan 0.000 0.458 271 A N 0.733 123.405 122.820 -0.247 0.000 2.076 271 A HA -0.201 4.119 4.320 0.000 0.000 0.220 271 A C 1.530 179.041 177.584 -0.121 0.000 1.160 271 A CA 1.808 53.762 52.037 -0.137 0.000 0.653 271 A CB -0.206 18.734 19.000 -0.100 0.000 0.801 271 A HN 0.301 nan 8.150 nan 0.000 0.455 272 D N -1.244 119.063 120.400 -0.155 0.000 2.670 272 D HA 0.195 4.836 4.640 0.000 0.000 0.255 272 D C -0.056 176.227 176.300 -0.028 0.000 1.286 272 D CA -0.220 53.730 54.000 -0.083 0.000 0.830 272 D CB -0.129 40.627 40.800 -0.073 0.000 1.065 272 D HN 0.019 nan 8.370 nan 0.000 0.486 273 K N 0.445 120.837 120.400 -0.014 0.000 2.975 273 K HA -0.276 4.044 4.320 0.000 0.000 0.257 273 K C -0.488 176.329 176.600 0.361 0.000 1.005 273 K CA 0.590 57.025 56.287 0.245 0.000 0.738 273 K CB -2.666 29.983 32.500 0.247 0.000 1.236 273 K HN 0.592 nan 8.250 nan 0.000 0.483 274 Y N -1.516 118.883 120.300 0.165 0.000 3.168 274 Y HA -0.314 4.236 4.550 0.000 0.000 0.207 274 Y C 1.025 177.111 175.900 0.311 0.000 1.280 274 Y CA 1.199 59.366 58.100 0.111 0.000 1.235 274 Y CB -1.888 36.567 38.460 -0.009 0.000 1.370 274 Y HN 0.413 nan 8.280 nan 0.000 0.537 275 R N 1.025 121.710 120.500 0.309 0.000 2.585 275 R HA 0.284 4.625 4.340 0.000 0.000 0.275 275 R C 0.075 176.426 176.300 0.085 0.000 1.018 275 R CA -0.570 55.689 56.100 0.265 0.000 1.072 275 R CB 0.405 30.773 30.300 0.112 0.000 0.953 275 R HN 0.331 nan 8.270 nan 0.000 0.419 276 L N 3.709 124.850 121.223 -0.137 0.000 2.397 276 L HA 0.335 4.675 4.340 0.000 0.000 0.271 276 L C -0.466 176.215 176.870 -0.315 0.000 1.148 276 L CA 0.888 55.405 54.840 -0.538 0.000 0.825 276 L CB 1.563 42.924 42.059 -1.164 0.000 1.117 276 L HN 0.885 nan 8.230 nan 0.000 0.456 277 T N 4.174 118.552 114.554 -0.293 0.000 3.097 277 T HA 0.637 4.987 4.350 0.000 0.000 0.332 277 T C -1.603 173.059 174.700 -0.063 0.000 1.269 277 T CA -0.336 61.636 62.100 -0.213 0.000 1.076 277 T CB 0.540 69.311 68.868 -0.162 0.000 1.209 277 T HN 0.736 nan 8.240 nan 0.000 0.474 278 Y N 1.449 121.737 120.300 -0.019 0.000 2.558 278 Y HA 0.777 5.327 4.550 0.000 0.000 0.333 278 Y C 0.591 176.547 175.900 0.093 0.000 1.125 278 Y CA -0.753 57.383 58.100 0.061 0.000 1.039 278 Y CB 0.711 39.296 38.460 0.208 0.000 1.331 278 Y HN 0.627 nan 8.280 nan 0.000 0.456 279 A N 2.160 125.116 122.820 0.227 0.000 1.898 279 A HA 0.252 4.572 4.320 0.000 0.000 0.216 279 A C -0.007 177.896 177.584 0.532 0.000 1.181 279 A CA 2.397 54.594 52.037 0.266 0.000 0.620 279 A CB -0.761 18.394 19.000 0.260 0.000 0.819 279 A HN 1.233 nan 8.150 nan 0.000 0.442 280 Y N -5.967 114.667 120.300 0.557 0.000 2.925 280 Y HA 0.560 5.110 4.550 0.000 0.000 0.349 280 Y C -0.977 175.257 175.900 0.556 0.000 1.342 280 Y CA -2.425 56.035 58.100 0.599 0.000 1.093 280 Y CB 0.097 38.748 38.460 0.318 0.000 1.571 280 Y HN 0.056 nan 8.280 nan 0.000 0.438 281 F N 2.293 122.501 119.950 0.430 0.000 2.411 281 F HA 0.726 5.253 4.527 0.000 0.000 0.355 281 F C 0.613 176.448 175.800 0.058 0.000 1.117 281 F CA -0.942 57.004 58.000 -0.090 0.000 1.139 281 F CB 1.542 40.519 39.000 -0.038 0.000 1.120 281 F HN 0.784 nan 8.300 nan 0.000 0.493 282 A N 4.719 127.177 122.820 -0.602 0.000 2.302 282 A HA 0.523 4.844 4.320 0.000 0.000 0.219 282 A C 0.989 178.166 177.584 -0.679 0.000 1.243 282 A CA 0.427 52.235 52.037 -0.382 0.000 0.856 282 A CB -1.460 17.423 19.000 -0.194 0.000 0.893 282 A HN 1.747 nan 8.150 nan 0.000 0.491 283 G N -2.358 105.461 108.800 -1.636 0.000 2.705 283 G HA2 0.484 4.444 3.960 0.000 0.000 0.686 283 G HA3 0.484 4.444 3.960 0.000 0.000 0.686 283 G C 0.002 174.422 174.900 -0.801 0.000 1.285 283 G CA -0.466 43.930 45.100 -1.174 0.000 0.800 283 G HN 2.173 nan 8.290 nan 0.000 0.611 284 G N 0.510 109.187 108.800 -0.205 0.000 2.380 284 G HA2 0.638 4.598 3.960 0.000 0.000 0.305 284 G HA3 0.638 4.598 3.960 0.000 0.000 0.305 284 G C 0.327 175.289 174.900 0.103 0.000 1.672 284 G CA 0.704 45.788 45.100 -0.026 0.000 0.904 284 G HN 1.481 nan 8.290 nan 0.000 0.686 285 D N 0.500 120.899 120.400 -0.001 0.000 2.389 285 D HA -0.061 4.579 4.640 0.000 0.000 0.221 285 D C 1.816 178.126 176.300 0.016 0.000 0.974 285 D CA 1.155 55.170 54.000 0.024 0.000 0.923 285 D CB 0.126 40.920 40.800 -0.010 0.000 0.892 285 D HN 0.587 nan 8.370 nan 0.000 0.518 286 A N 0.268 123.037 122.820 -0.084 0.000 2.030 286 A HA 0.500 4.820 4.320 0.000 0.000 0.215 286 A C 1.345 179.135 177.584 0.343 0.000 1.164 286 A CA 0.898 52.844 52.037 -0.151 0.000 0.697 286 A CB -0.162 18.506 19.000 -0.552 0.000 0.827 286 A HN 0.656 nan 8.150 nan 0.000 0.457 287 G N -0.796 108.213 108.800 0.349 0.000 2.619 287 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 287 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 287 G C -1.024 173.908 174.900 0.053 0.000 1.256 287 G CA -0.106 45.148 45.100 0.256 0.000 0.826 287 G HN 0.279 nan 8.290 nan 0.000 0.619 288 D N 0.878 120.999 120.400 -0.466 0.000 2.564 288 D HA 0.576 5.216 4.640 0.000 0.000 0.226 288 D C 1.470 177.617 176.300 -0.256 0.000 1.149 288 D CA 0.632 54.227 54.000 -0.676 0.000 0.994 288 D CB 0.407 40.523 40.800 -1.140 0.000 1.029 288 D HN 0.893 nan 8.370 nan 0.000 0.517 289 A N 2.771 125.292 122.820 -0.498 0.000 2.067 289 A HA -0.127 4.193 4.320 0.000 0.000 0.219 289 A C 1.600 179.158 177.584 -0.042 0.000 1.158 289 A CA 0.591 52.230 52.037 -0.663 0.000 0.661 289 A CB -0.577 17.362 19.000 -1.767 0.000 0.801 289 A HN 0.480 nan 8.150 nan 0.000 0.452 290 F N 0.196 120.097 119.950 -0.081 0.000 2.451 290 F HA -0.067 4.460 4.527 0.000 0.000 0.299 290 F C 1.569 177.559 175.800 0.317 0.000 1.101 290 F CA 1.082 59.203 58.000 0.202 0.000 1.436 290 F CB -0.788 38.246 39.000 0.056 0.000 1.074 290 F HN 0.329 nan 8.300 nan 0.000 0.553 291 D N -0.272 120.371 120.400 0.405 0.000 2.324 291 D HA 0.304 4.944 4.640 0.000 0.000 0.235 291 D C 1.047 177.483 176.300 0.228 0.000 1.095 291 D CA 0.879 55.064 54.000 0.308 0.000 0.871 291 D CB -0.153 40.779 40.800 0.220 0.000 0.906 291 D HN 0.296 nan 8.370 nan 0.000 0.522 292 G N -0.149 108.805 108.800 0.256 0.000 2.698 292 G HA2 -0.095 3.865 3.960 0.000 0.000 0.225 292 G HA3 -0.095 3.865 3.960 0.000 0.000 0.225 292 G C -0.765 174.250 174.900 0.192 0.000 1.345 292 G CA -0.412 44.813 45.100 0.208 0.000 0.871 292 G HN 0.360 nan 8.290 nan 0.000 0.540 293 F N 0.325 120.196 119.950 -0.131 0.000 2.775 293 F HA 0.483 5.010 4.527 0.000 0.000 0.339 293 F C -1.031 174.506 175.800 -0.439 0.000 1.159 293 F CA -0.512 57.264 58.000 -0.373 0.000 1.145 293 F CB 1.627 40.236 39.000 -0.651 0.000 1.408 293 F HN 0.668 nan 8.300 nan 0.000 0.597 294 D N 5.427 125.379 120.400 -0.746 0.000 2.453 294 D HA 0.269 4.909 4.640 0.000 0.000 0.223 294 D C 0.789 176.687 176.300 -0.670 0.000 1.183 294 D CA 0.121 53.811 54.000 -0.517 0.000 0.933 294 D CB 0.358 40.935 40.800 -0.373 0.000 1.038 294 D HN 0.355 nan 8.370 nan 0.000 0.513 295 F N 1.894 121.661 119.950 -0.304 0.000 2.031 295 F HA 0.076 4.603 4.527 0.000 0.000 0.295 295 F C 2.469 178.187 175.800 -0.137 0.000 1.133 295 F CA 1.532 59.441 58.000 -0.151 0.000 1.188 295 F CB -0.132 38.884 39.000 0.027 0.000 0.974 295 F HN 0.560 nan 8.300 nan 0.000 0.473 296 G N -2.091 106.771 108.800 0.103 0.000 3.578 296 G HA2 -0.125 3.835 3.960 0.000 0.000 0.220 296 G HA3 -0.125 3.835 3.960 0.000 0.000 0.220 296 G C 0.773 175.694 174.900 0.036 0.000 0.933 296 G CA 0.201 45.321 45.100 0.032 0.000 0.847 296 G HN 0.211 nan 8.290 nan 0.000 0.612 297 D N 0.994 121.426 120.400 0.053 0.000 2.077 297 D HA 0.065 4.705 4.640 0.000 0.000 0.196 297 D C 0.251 176.563 176.300 0.019 0.000 0.986 297 D CA 1.228 55.247 54.000 0.032 0.000 0.829 297 D CB 0.243 41.054 40.800 0.018 0.000 0.983 297 D HN 0.470 nan 8.370 nan 0.000 0.453 298 D N -1.130 119.277 120.400 0.012 0.000 2.490 298 D HA 0.183 4.823 4.640 0.000 0.000 0.232 298 D C -2.010 174.250 176.300 -0.067 0.000 1.053 298 D CA -1.422 52.572 54.000 -0.008 0.000 0.914 298 D CB 2.846 43.660 40.800 0.023 0.000 1.431 298 D HN -0.155 nan 8.370 nan 0.000 0.483 299 P HA -0.016 nan 4.420 nan 0.000 0.249 299 P C 0.447 177.563 177.300 -0.307 0.000 1.241 299 P CA 0.427 63.443 63.100 -0.140 0.000 0.781 299 P CB 0.209 31.868 31.700 -0.069 0.000 1.088 300 S N -1.942 113.510 115.700 -0.414 0.000 2.503 300 S HA 0.016 4.486 4.470 0.000 0.000 0.215 300 S C 1.423 175.423 174.600 -1.000 0.000 1.003 300 S CA -0.016 57.575 58.200 -1.015 0.000 0.910 300 S CB -0.660 62.054 63.200 -0.809 0.000 0.790 300 S HN -0.113 nan 8.310 nan 0.000 0.514 301 D N 2.722 122.906 120.400 -0.360 0.000 2.191 301 D HA -0.197 4.443 4.640 0.000 0.000 0.190 301 D C 1.650 177.876 176.300 -0.124 0.000 1.007 301 D CA 1.653 55.615 54.000 -0.063 0.000 0.865 301 D CB -0.283 40.578 40.800 0.101 0.000 0.929 301 D HN 0.562 nan 8.370 nan 0.000 0.447 302 K N 0.076 120.267 120.400 -0.348 0.000 1.965 302 K HA -0.174 4.146 4.320 0.000 0.000 0.218 302 K C 2.121 178.643 176.600 -0.131 0.000 1.048 302 K CA 1.737 57.885 56.287 -0.232 0.000 0.960 302 K CB -0.414 31.952 32.500 -0.223 0.000 0.732 302 K HN 0.237 nan 8.250 nan 0.000 0.444 303 F N -1.015 118.937 119.950 0.002 0.000 2.722 303 F HA 0.066 4.594 4.527 0.000 0.000 0.298 303 F C 1.293 177.204 175.800 0.184 0.000 1.175 303 F CA 0.064 58.086 58.000 0.038 0.000 1.462 303 F CB -0.408 38.572 39.000 -0.035 0.000 1.111 303 F HN -0.020 nan 8.300 nan 0.000 0.592 304 F N 1.485 121.405 119.950 -0.050 0.000 2.727 304 F HA 0.174 4.701 4.527 0.000 0.000 0.302 304 F C 1.646 177.434 175.800 -0.021 0.000 1.097 304 F CA 0.282 58.290 58.000 0.013 0.000 1.330 304 F CB -0.673 38.282 39.000 -0.074 0.000 1.084 304 F HN 0.213 nan 8.300 nan 0.000 0.578 305 T N -3.765 110.901 114.554 0.187 0.000 3.209 305 T HA 0.173 4.523 4.350 0.000 0.000 0.295 305 T C 0.484 175.202 174.700 0.030 0.000 0.977 305 T CA -0.128 62.044 62.100 0.121 0.000 0.922 305 T CB -0.561 68.520 68.868 0.354 0.000 1.152 305 T HN 0.011 nan 8.240 nan 0.000 0.527 306 S N 0.851 116.585 115.700 0.057 0.000 2.565 306 S HA 0.380 4.850 4.470 0.000 0.000 0.274 306 S C 0.192 174.742 174.600 -0.082 0.000 1.309 306 S CA -0.400 57.865 58.200 0.108 0.000 1.043 306 S CB 0.710 64.007 63.200 0.162 0.000 0.939 306 S HN 0.452 nan 8.310 nan 0.000 0.504 307 H N 0.266 119.385 119.070 0.083 0.000 2.740 307 H HA 0.355 4.911 4.556 0.000 0.000 0.265 307 H C 0.259 175.462 175.328 -0.207 0.000 0.978 307 H CA -0.244 55.750 56.048 -0.090 0.000 1.198 307 H CB -0.024 29.536 29.762 -0.337 0.000 1.467 307 H HN 0.545 nan 8.280 nan 0.000 0.511 308 N N 0.892 119.569 118.700 -0.040 0.000 2.483 308 N HA 0.124 4.864 4.740 0.000 0.000 0.264 308 N C 1.203 176.603 175.510 -0.184 0.000 1.197 308 N CA 1.331 54.222 53.050 -0.266 0.000 0.927 308 N CB 0.509 38.694 38.487 -0.504 0.000 1.065 308 N HN 0.601 nan 8.380 nan 0.000 0.461 309 G N 2.445 111.123 108.800 -0.203 0.000 2.179 309 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 309 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 309 G C 0.068 174.949 174.900 -0.031 0.000 0.977 309 G CA 0.158 45.193 45.100 -0.108 0.000 0.641 309 G HN 0.499 nan 8.290 nan 0.000 0.533 310 M N 0.869 120.462 119.600 -0.011 0.000 2.249 310 M HA 0.362 4.842 4.480 0.000 0.000 0.351 310 M C 0.822 177.273 176.300 0.251 0.000 1.180 310 M CA -0.154 55.209 55.300 0.105 0.000 1.127 310 M CB 0.899 33.585 32.600 0.142 0.000 1.546 310 M HN 0.295 nan 8.290 nan 0.000 0.461 311 Q N 0.852 120.810 119.800 0.263 0.000 2.306 311 Q HA 0.349 4.689 4.340 0.000 0.000 0.241 311 Q C -0.901 175.360 176.000 0.435 0.000 0.948 311 Q CA -0.400 55.621 55.803 0.363 0.000 0.886 311 Q CB 1.163 30.030 28.738 0.215 0.000 1.227 311 Q HN 0.481 nan 8.270 nan 0.000 0.457 312 F N 0.857 120.972 119.950 0.274 0.000 2.429 312 F HA 0.152 4.679 4.527 0.000 0.000 0.348 312 F C -0.262 175.613 175.800 0.124 0.000 1.109 312 F CA 0.464 58.388 58.000 -0.126 0.000 1.232 312 F CB 0.816 39.615 39.000 -0.335 0.000 1.157 312 F HN 0.313 nan 8.300 nan 0.000 0.564 313 S N 2.121 117.546 115.700 -0.458 0.000 2.569 313 S HA 0.708 5.178 4.470 0.000 0.000 0.280 313 S C -0.615 173.802 174.600 -0.304 0.000 1.111 313 S CA -0.709 57.397 58.200 -0.157 0.000 0.887 313 S CB 1.993 65.123 63.200 -0.116 0.000 1.095 313 S HN 0.788 nan 8.310 nan 0.000 0.476 314 T N -1.247 113.274 114.554 -0.054 0.000 2.864 314 T HA 0.489 4.839 4.350 0.000 0.000 0.289 314 T C 1.089 175.751 174.700 -0.064 0.000 1.082 314 T CA -1.021 61.039 62.100 -0.067 0.000 1.009 314 T CB 0.779 69.680 68.868 0.055 0.000 1.234 314 T HN 0.842 nan 8.240 nan 0.000 0.526 315 W N 1.733 123.027 121.300 -0.011 0.000 2.350 315 W HA -0.072 4.588 4.660 0.000 0.000 0.289 315 W C 0.286 176.800 176.519 -0.009 0.000 1.215 315 W CA 1.854 59.192 57.345 -0.012 0.000 1.236 315 W CB -0.819 28.639 29.460 -0.003 0.000 1.130 315 W HN 0.745 nan 8.180 nan 0.000 0.541 316 D N -0.042 119.590 120.400 -1.280 0.000 2.395 316 D HA 0.053 4.693 4.640 0.000 0.000 0.226 316 D C -0.646 175.281 176.300 -0.622 0.000 1.146 316 D CA -0.167 53.078 54.000 -1.257 0.000 0.830 316 D CB -1.071 38.673 40.800 -1.759 0.000 0.958 316 D HN 0.256 nan 8.370 nan 0.000 0.501 317 N N 0.559 119.004 118.700 -0.424 0.000 2.926 317 N HA -0.009 4.731 4.740 0.000 0.000 0.201 317 N C -1.694 173.660 175.510 -0.260 0.000 1.419 317 N CA -0.349 52.441 53.050 -0.433 0.000 0.838 317 N CB 0.688 38.750 38.487 -0.709 0.000 1.534 317 N HN -0.027 nan 8.380 nan 0.000 0.569 318 D N 0.453 120.732 120.400 -0.202 0.000 2.425 318 D HA 0.128 4.768 4.640 0.000 0.000 0.247 318 D C -0.071 176.161 176.300 -0.113 0.000 1.147 318 D CA 0.696 54.623 54.000 -0.121 0.000 0.879 318 D CB 0.757 41.497 40.800 -0.100 0.000 1.179 318 D HN 0.554 nan 8.370 nan 0.000 0.456 319 N N 1.358 120.022 118.700 -0.059 0.000 2.039 319 N HA 0.049 4.789 4.740 0.000 0.000 0.228 319 N C -1.139 174.375 175.510 0.007 0.000 1.369 319 N CA -0.494 52.540 53.050 -0.028 0.000 0.806 319 N CB 0.608 39.102 38.487 0.012 0.000 1.190 319 N HN 0.427 nan 8.380 nan 0.000 0.506 320 D N 0.220 120.625 120.400 0.008 0.000 2.360 320 D HA 0.074 4.715 4.640 0.000 0.000 0.242 320 D C 0.382 176.702 176.300 0.033 0.000 1.184 320 D CA -0.214 53.808 54.000 0.036 0.000 0.930 320 D CB 0.790 41.630 40.800 0.066 0.000 1.161 320 D HN -0.225 nan 8.370 nan 0.000 0.447 321 K N 0.283 120.703 120.400 0.034 0.000 2.708 321 K HA 0.162 4.482 4.320 0.000 0.000 0.219 321 K C -0.765 175.853 176.600 0.030 0.000 1.068 321 K CA -0.391 55.906 56.287 0.017 0.000 1.212 321 K CB -0.723 31.787 32.500 0.016 0.000 0.978 321 K HN 0.393 nan 8.250 nan 0.000 0.475 322 F N 1.068 120.935 119.950 -0.139 0.000 2.508 322 F HA 0.252 4.780 4.527 0.000 0.000 0.325 322 F C 1.386 177.122 175.800 -0.106 0.000 1.090 322 F CA -1.559 56.346 58.000 -0.159 0.000 0.945 322 F CB 1.733 40.638 39.000 -0.160 0.000 1.156 322 F HN -0.084 nan 8.300 nan 0.000 0.463 323 E N 2.692 122.589 120.200 -0.505 0.000 2.110 323 E HA -0.016 4.335 4.350 0.000 0.000 0.193 323 E C 0.886 177.011 176.600 -0.792 0.000 0.988 323 E CA 1.005 57.089 56.400 -0.527 0.000 0.804 323 E CB -0.163 29.312 29.700 -0.375 0.000 0.745 323 E HN 0.847 nan 8.360 nan 0.000 0.458 324 G N -0.106 107.632 108.800 -1.770 0.000 2.543 324 G HA2 0.117 4.078 3.960 0.000 0.000 0.267 324 G HA3 0.117 4.078 3.960 0.000 0.000 0.267 324 G C -0.338 174.260 174.900 -0.502 0.000 1.406 324 G CA -0.517 43.914 45.100 -1.115 0.000 1.048 324 G HN 0.193 nan 8.290 nan 0.000 0.548 325 N N -0.783 117.860 118.700 -0.095 0.000 2.816 325 N HA 0.165 4.905 4.740 0.000 0.000 0.236 325 N C 1.144 176.745 175.510 0.152 0.000 1.076 325 N CA -0.725 52.357 53.050 0.054 0.000 0.902 325 N CB 0.447 38.954 38.487 0.034 0.000 1.149 325 N HN 0.325 nan 8.380 nan 0.000 0.506 326 c N 1.828 120.568 118.600 0.234 0.000 2.385 326 c HA -0.240 4.330 4.570 0.000 0.000 0.275 326 c C 2.736 176.816 174.090 -0.016 0.000 1.207 326 c CA 1.522 57.884 56.329 0.056 0.000 1.760 326 c CB -1.147 41.354 42.510 -0.015 0.000 2.051 326 c HN 0.876 nan 8.230 nan 0.000 0.467 327 A N -0.049 122.778 122.820 0.011 0.000 1.865 327 A HA -0.264 4.056 4.320 0.000 0.000 0.217 327 A C 2.092 179.718 177.584 0.070 0.000 1.191 327 A CA 2.098 54.144 52.037 0.015 0.000 0.623 327 A CB -0.767 18.225 19.000 -0.014 0.000 0.826 327 A HN 0.721 nan 8.150 nan 0.000 0.444 328 E N -0.473 119.793 120.200 0.110 0.000 2.077 328 E HA -0.243 4.107 4.350 0.000 0.000 0.193 328 E C 2.208 178.818 176.600 0.018 0.000 0.989 328 E CA 1.347 57.826 56.400 0.133 0.000 0.800 328 E CB -0.168 29.638 29.700 0.177 0.000 0.746 328 E HN 0.753 nan 8.360 nan 0.000 0.452 329 Q N 0.171 119.935 119.800 -0.061 0.000 2.002 329 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 329 Q C 1.842 177.622 176.000 -0.366 0.000 0.988 329 Q CA 1.873 57.498 55.803 -0.296 0.000 0.843 329 Q CB -0.120 28.353 28.738 -0.443 0.000 0.908 329 Q HN 0.276 nan 8.270 nan 0.000 0.420 330 D N -1.083 119.189 120.400 -0.213 0.000 2.224 330 D HA 0.038 4.678 4.640 0.000 0.000 0.205 330 D C 0.307 176.652 176.300 0.075 0.000 0.965 330 D CA 1.095 55.075 54.000 -0.033 0.000 0.852 330 D CB 0.054 40.906 40.800 0.086 0.000 0.947 330 D HN 0.456 nan 8.370 nan 0.000 0.494 331 G N 0.180 109.019 108.800 0.064 0.000 2.470 331 G HA2 -0.057 3.904 3.960 0.000 0.000 0.286 331 G HA3 -0.057 3.904 3.960 0.000 0.000 0.286 331 G C 0.141 175.128 174.900 0.146 0.000 1.115 331 G CA 0.438 45.591 45.100 0.088 0.000 1.122 331 G HN 0.599 nan 8.290 nan 0.000 0.522 332 S N -1.497 114.302 115.700 0.165 0.000 2.714 332 S HA 0.894 5.364 4.470 0.000 0.000 0.280 332 S C -0.121 174.480 174.600 0.002 0.000 1.200 332 S CA 0.058 58.381 58.200 0.205 0.000 0.900 332 S CB 1.331 64.708 63.200 0.294 0.000 1.235 332 S HN 1.970 nan 8.310 nan 0.000 0.512 333 G N 0.040 108.704 108.800 -0.228 0.000 2.683 333 G HA2 0.609 4.569 3.960 0.000 0.000 0.299 333 G HA3 0.609 4.569 3.960 0.000 0.000 0.299 333 G C -1.508 173.000 174.900 -0.653 0.000 1.432 333 G CA -0.536 43.986 45.100 -0.963 0.000 0.978 333 G HN 0.680 nan 8.290 nan 0.000 0.513 334 W N 3.041 123.574 121.300 -1.280 0.000 2.982 334 W HA 0.346 5.006 4.660 0.000 0.000 0.344 334 W C -1.363 174.677 176.519 -0.798 0.000 1.215 334 W CA -1.316 55.553 57.345 -0.794 0.000 1.182 334 W CB 1.233 30.703 29.460 0.017 0.000 1.437 334 W HN 0.462 nan 8.180 nan 0.000 0.570 335 W N 5.414 126.433 121.300 -0.467 0.000 2.365 335 W HA 0.241 4.902 4.660 0.000 0.000 0.371 335 W C -0.089 176.564 176.519 0.223 0.000 1.006 335 W CA -0.237 57.044 57.345 -0.107 0.000 1.528 335 W CB -0.027 29.374 29.460 -0.097 0.000 1.497 335 W HN -0.139 nan 8.180 nan 0.000 0.367 336 M N 1.937 121.713 119.600 0.294 0.000 2.277 336 M HA 0.141 4.621 4.480 0.000 0.000 0.350 336 M C 0.672 177.026 176.300 0.090 0.000 1.180 336 M CA -0.199 55.241 55.300 0.234 0.000 1.103 336 M CB 1.271 33.935 32.600 0.107 0.000 1.577 336 M HN 0.269 nan 8.290 nan 0.000 0.459 337 N N 1.775 120.467 118.700 -0.013 0.000 1.785 337 N HA 0.178 4.918 4.740 0.000 0.000 0.207 337 N C -0.049 175.404 175.510 -0.096 0.000 1.228 337 N CA 0.219 53.242 53.050 -0.045 0.000 0.988 337 N CB 0.597 39.032 38.487 -0.086 0.000 1.281 337 N HN 0.342 nan 8.380 nan 0.000 0.374 338 K N 1.061 121.345 120.400 -0.193 0.000 3.173 338 K HA 0.270 4.590 4.320 0.000 0.000 0.255 338 K C -0.237 176.111 176.600 -0.419 0.000 1.235 338 K CA -0.223 55.827 56.287 -0.395 0.000 1.250 338 K CB -1.127 30.914 32.500 -0.766 0.000 1.382 338 K HN 0.507 nan 8.250 nan 0.000 0.421 339 c N -1.304 117.106 118.600 -0.316 0.000 3.148 339 c HA -0.236 4.334 4.570 0.000 0.000 0.176 339 c C 0.080 174.058 174.090 -0.188 0.000 1.308 339 c CA 0.753 56.862 56.329 -0.368 0.000 1.247 339 c CB -1.347 40.758 42.510 -0.674 0.000 3.219 339 c HN 0.871 nan 8.230 nan 0.000 0.955 340 H N -1.192 117.863 119.070 -0.025 0.000 2.905 340 H HA 0.786 5.342 4.556 0.000 0.000 0.280 340 H C -0.234 175.306 175.328 0.354 0.000 1.445 340 H CA 0.129 56.310 56.048 0.222 0.000 1.165 340 H CB 0.952 30.857 29.762 0.237 0.000 1.857 340 H HN 1.454 nan 8.280 nan 0.000 0.567 341 A N -0.665 122.638 122.820 0.805 0.000 2.414 341 A HA 0.548 4.868 4.320 0.000 0.000 0.165 341 A C 0.617 178.272 177.584 0.119 0.000 1.718 341 A CA 0.449 52.806 52.037 0.534 0.000 1.268 341 A CB 0.108 19.353 19.000 0.407 0.000 1.547 341 A HN 1.234 nan 8.150 nan 0.000 0.462 342 G N -0.125 108.753 108.800 0.129 0.000 2.954 342 G HA2 0.496 4.456 3.960 0.000 0.000 0.290 342 G HA3 0.496 4.456 3.960 0.000 0.000 0.290 342 G C -1.278 173.651 174.900 0.048 0.000 1.574 342 G CA -0.085 44.979 45.100 -0.061 0.000 1.088 342 G HN 0.344 nan 8.290 nan 0.000 0.557 343 H N 4.191 123.047 119.070 -0.357 0.000 2.786 343 H HA 0.283 4.839 4.556 0.000 0.000 0.284 343 H C 0.345 175.194 175.328 -0.799 0.000 1.104 343 H CA -0.738 54.702 56.048 -1.014 0.000 1.339 343 H CB 1.109 30.244 29.762 -1.045 0.000 1.427 343 H HN 0.346 nan 8.280 nan 0.000 0.497 344 L N 2.919 123.474 121.223 -1.113 0.000 2.341 344 L HA -0.027 4.313 4.340 0.000 0.000 0.214 344 L C 1.045 177.675 176.870 -0.401 0.000 1.115 344 L CA 0.311 54.888 54.840 -0.440 0.000 0.820 344 L CB -0.075 42.055 42.059 0.118 0.000 0.944 344 L HN 0.534 nan 8.230 nan 0.000 0.452 345 N N 0.659 119.072 118.700 -0.478 0.000 2.370 345 N HA 0.060 4.800 4.740 0.000 0.000 0.198 345 N C 0.836 176.095 175.510 -0.418 0.000 1.156 345 N CA 0.132 53.089 53.050 -0.156 0.000 0.839 345 N CB 0.054 38.834 38.487 0.488 0.000 0.989 345 N HN 0.157 nan 8.380 nan 0.000 0.468 346 G N -0.159 108.115 108.800 -0.875 0.000 2.716 346 G HA2 0.172 4.132 3.960 0.000 0.000 0.251 346 G HA3 0.172 4.132 3.960 0.000 0.000 0.251 346 G C 0.120 174.848 174.900 -0.286 0.000 1.224 346 G CA -0.415 44.303 45.100 -0.637 0.000 0.891 346 G HN 0.027 nan 8.290 nan 0.000 0.561 347 V N 0.515 120.309 119.914 -0.201 0.000 2.599 347 V HA -0.059 4.062 4.120 0.000 0.000 0.300 347 V C 0.131 175.967 176.094 -0.430 0.000 1.034 347 V CA 0.011 62.117 62.300 -0.323 0.000 1.115 347 V CB 0.351 31.843 31.823 -0.552 0.000 0.934 347 V HN 0.510 nan 8.190 nan 0.000 0.485 348 Y N 6.338 126.413 120.300 -0.375 0.000 2.674 348 Y HA 0.238 4.788 4.550 0.000 0.000 0.354 348 Y C -0.237 175.488 175.900 -0.293 0.000 1.089 348 Y CA -0.190 57.769 58.100 -0.236 0.000 1.444 348 Y CB -0.163 38.222 38.460 -0.124 0.000 1.187 348 Y HN 0.564 nan 8.280 nan 0.000 0.523 349 Y N 4.379 124.489 120.300 -0.316 0.000 2.367 349 Y HA 0.223 4.773 4.550 0.000 0.000 0.342 349 Y C 0.429 176.177 175.900 -0.253 0.000 0.979 349 Y CA -0.694 57.263 58.100 -0.239 0.000 1.161 349 Y CB 0.734 38.991 38.460 -0.339 0.000 1.155 349 Y HN 0.517 nan 8.280 nan 0.000 0.503 350 Q N 1.433 121.244 119.800 0.018 0.000 2.361 350 Q HA 0.350 4.690 4.340 0.000 0.000 0.276 350 Q C 1.211 176.773 176.000 -0.730 0.000 1.022 350 Q CA 1.546 57.269 55.803 -0.132 0.000 0.898 350 Q CB 0.591 29.355 28.738 0.043 0.000 1.246 350 Q HN 0.949 nan 8.270 nan 0.000 0.410 351 G N 1.716 109.383 108.800 -1.888 0.000 2.284 351 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 351 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 351 G C 0.870 174.687 174.900 -1.805 0.000 0.997 351 G CA 0.617 44.706 45.100 -1.686 0.000 0.621 351 G HN 1.723 nan 8.290 nan 0.000 0.534 352 G N -1.456 106.475 108.800 -1.448 0.000 4.890 352 G HA2 -0.112 3.848 3.960 0.000 0.000 0.221 352 G HA3 -0.112 3.848 3.960 0.000 0.000 0.221 352 G C 0.621 175.228 174.900 -0.488 0.000 1.472 352 G CA 0.812 45.370 45.100 -0.904 0.000 0.962 352 G HN 1.793 nan 8.290 nan 0.000 0.671 353 T N 2.601 116.961 114.554 -0.324 0.000 2.902 353 T HA 0.524 4.874 4.350 0.000 0.000 0.301 353 T C 0.019 174.725 174.700 0.009 0.000 1.012 353 T CA 1.228 63.318 62.100 -0.018 0.000 1.151 353 T CB 0.568 69.466 68.868 0.051 0.000 0.946 353 T HN 1.153 nan 8.240 nan 0.000 0.542 354 Y N 0.119 120.315 120.300 -0.174 0.000 3.071 354 Y HA 0.838 5.388 4.550 0.000 0.000 0.301 354 Y C -0.186 175.557 175.900 -0.262 0.000 1.657 354 Y CA -1.239 56.687 58.100 -0.291 0.000 1.078 354 Y CB 0.770 38.808 38.460 -0.704 0.000 1.465 354 Y HN 0.745 nan 8.280 nan 0.000 0.496 355 S N -1.178 114.294 115.700 -0.379 0.000 2.683 355 S HA 0.362 4.832 4.470 0.000 0.000 0.269 355 S C -0.688 173.658 174.600 -0.424 0.000 1.165 355 S CA -1.096 56.601 58.200 -0.839 0.000 0.840 355 S CB 1.457 64.262 63.200 -0.658 0.000 1.169 355 S HN 0.643 nan 8.310 nan 0.000 0.490 356 K N 0.147 120.218 120.400 -0.549 0.000 2.525 356 K HA 0.243 4.563 4.320 0.000 0.000 0.192 356 K C 1.624 178.145 176.600 -0.131 0.000 1.029 356 K CA 0.679 56.870 56.287 -0.160 0.000 1.029 356 K CB -0.285 32.129 32.500 -0.143 0.000 0.814 356 K HN 0.592 nan 8.250 nan 0.000 0.503 357 A N 0.970 123.690 122.820 -0.168 0.000 1.984 357 A HA -0.055 4.265 4.320 0.000 0.000 0.214 357 A C 1.839 179.403 177.584 -0.035 0.000 1.173 357 A CA 0.834 52.807 52.037 -0.107 0.000 0.673 357 A CB -0.054 18.868 19.000 -0.131 0.000 0.830 357 A HN 0.263 nan 8.150 nan 0.000 0.453 358 S N -0.182 115.519 115.700 0.002 0.000 2.786 358 S HA 0.211 4.681 4.470 0.000 0.000 0.223 358 S C 0.132 174.819 174.600 0.145 0.000 0.956 358 S CA 0.491 58.745 58.200 0.089 0.000 0.961 358 S CB -0.653 62.627 63.200 0.132 0.000 0.784 358 S HN 0.329 nan 8.310 nan 0.000 0.519 359 T N 2.264 116.872 114.554 0.090 0.000 3.041 359 T HA 0.376 4.726 4.350 0.000 0.000 0.321 359 T C -2.312 172.388 174.700 0.000 0.000 1.184 359 T CA -1.148 61.007 62.100 0.093 0.000 1.050 359 T CB 2.284 71.244 68.868 0.153 0.000 1.159 359 T HN -0.151 nan 8.240 nan 0.000 0.469 360 P HA -0.110 nan 4.420 nan 0.000 0.214 360 P C 0.661 177.899 177.300 -0.103 0.000 1.163 360 P CA 1.496 64.576 63.100 -0.034 0.000 0.889 360 P CB 0.167 31.866 31.700 -0.002 0.000 0.790 361 N N -1.358 117.218 118.700 -0.206 0.000 2.398 361 N HA 0.236 4.976 4.740 0.000 0.000 0.188 361 N C 0.422 175.633 175.510 -0.498 0.000 1.122 361 N CA 0.700 53.532 53.050 -0.363 0.000 0.866 361 N CB -0.208 37.996 38.487 -0.471 0.000 0.970 361 N HN 0.180 nan 8.380 nan 0.000 0.462 362 G N 0.916 109.504 108.800 -0.353 0.000 2.460 362 G HA2 -0.271 3.689 3.960 0.000 0.000 0.259 362 G HA3 -0.271 3.689 3.960 0.000 0.000 0.259 362 G C -1.036 173.784 174.900 -0.133 0.000 0.959 362 G CA -0.197 44.796 45.100 -0.179 0.000 1.330 362 G HN 0.213 nan 8.290 nan 0.000 0.451 363 Y N -0.029 120.408 120.300 0.228 0.000 2.567 363 Y HA 0.544 5.094 4.550 0.000 0.000 0.333 363 Y C 0.722 176.870 175.900 0.413 0.000 1.106 363 Y CA -1.244 57.006 58.100 0.249 0.000 1.157 363 Y CB 1.447 40.023 38.460 0.195 0.000 1.277 363 Y HN 0.372 nan 8.280 nan 0.000 0.490 364 D N -0.873 119.837 120.400 0.517 0.000 3.163 364 D HA 0.035 4.675 4.640 0.000 0.000 0.284 364 D C -0.242 176.338 176.300 0.467 0.000 1.368 364 D CA -0.382 53.899 54.000 0.468 0.000 0.895 364 D CB -1.189 39.547 40.800 -0.107 0.000 1.061 364 D HN 0.800 nan 8.370 nan 0.000 0.496 365 N N -0.497 118.485 118.700 0.471 0.000 2.416 365 N HA 0.070 4.810 4.740 0.000 0.000 0.215 365 N C 0.669 176.331 175.510 0.253 0.000 1.208 365 N CA -0.626 52.641 53.050 0.360 0.000 0.834 365 N CB 0.293 38.963 38.487 0.306 0.000 1.072 365 N HN 0.154 nan 8.380 nan 0.000 0.472 366 G N 0.383 109.292 108.800 0.183 0.000 2.511 366 G HA2 0.427 4.387 3.960 0.000 0.000 0.316 366 G HA3 0.427 4.387 3.960 0.000 0.000 0.316 366 G C -0.079 174.777 174.900 -0.074 0.000 1.210 366 G CA -1.002 44.119 45.100 0.035 0.000 0.969 366 G HN 0.284 nan 8.290 nan 0.000 0.492 367 I N 1.481 121.969 120.570 -0.136 0.000 2.577 367 I HA 0.118 4.288 4.170 0.000 0.000 0.299 367 I C 0.350 176.456 176.117 -0.018 0.000 1.157 367 I CA 0.507 61.694 61.300 -0.189 0.000 1.418 367 I CB -0.871 37.018 38.000 -0.185 0.000 1.467 367 I HN 0.253 nan 8.210 nan 0.000 0.624 368 I N 2.391 122.962 120.570 0.003 0.000 2.957 368 I HA 0.605 4.775 4.170 0.000 0.000 0.310 368 I C -1.099 175.186 176.117 0.279 0.000 1.063 368 I CA -0.770 60.623 61.300 0.154 0.000 1.033 368 I CB 2.892 40.966 38.000 0.124 0.000 1.230 368 I HN 0.549 nan 8.210 nan 0.000 0.447 369 W N 3.683 125.019 121.300 0.060 0.000 2.527 369 W HA 0.433 5.093 4.660 0.000 0.000 0.293 369 W C 0.263 176.762 176.519 -0.035 0.000 1.036 369 W CA -0.367 57.002 57.345 0.040 0.000 1.233 369 W CB 2.063 31.586 29.460 0.106 0.000 1.116 369 W HN 0.921 nan 8.180 nan 0.000 0.335 370 A N 1.906 124.493 122.820 -0.387 0.000 1.958 370 A HA -0.318 4.002 4.320 0.000 0.000 0.221 370 A C 2.006 179.100 177.584 -0.817 0.000 1.178 370 A CA 3.209 54.762 52.037 -0.806 0.000 0.642 370 A CB -0.854 17.158 19.000 -1.646 0.000 0.816 370 A HN 0.638 nan 8.150 nan 0.000 0.453 371 T N -5.685 108.508 114.554 -0.601 0.000 2.951 371 T HA -0.152 4.199 4.350 0.000 0.000 0.268 371 T C 1.510 176.326 174.700 0.193 0.000 1.073 371 T CA 1.361 63.371 62.100 -0.150 0.000 1.134 371 T CB -0.247 68.582 68.868 -0.065 0.000 0.884 371 T HN 0.632 nan 8.240 nan 0.000 0.479 372 W N 1.619 123.001 121.300 0.137 0.000 2.644 372 W HA 0.553 5.213 4.660 0.000 0.000 0.279 372 W C 0.635 177.198 176.519 0.075 0.000 1.164 372 W CA 0.053 57.498 57.345 0.166 0.000 1.457 372 W CB 0.457 30.074 29.460 0.262 0.000 1.087 372 W HN -0.015 nan 8.180 nan 0.000 0.573 373 K N -1.057 119.406 120.400 0.105 0.000 2.372 373 K HA 0.402 4.722 4.320 0.000 0.000 0.251 373 K C -0.000 176.601 176.600 0.002 0.000 1.055 373 K CA -0.552 55.681 56.287 -0.090 0.000 0.879 373 K CB 1.378 33.843 32.500 -0.058 0.000 1.384 373 K HN -0.378 nan 8.250 nan 0.000 0.465 374 T N 1.006 115.570 114.554 0.016 0.000 2.734 374 T HA 0.031 4.381 4.350 0.000 0.000 0.314 374 T C 1.130 175.868 174.700 0.063 0.000 1.057 374 T CA -0.088 62.050 62.100 0.063 0.000 1.047 374 T CB 0.283 69.219 68.868 0.113 0.000 0.991 374 T HN 0.623 nan 8.240 nan 0.000 0.540 375 R N -0.293 120.175 120.500 -0.054 0.000 2.299 375 R HA 0.026 4.366 4.340 0.000 0.000 0.197 375 R C 0.296 176.320 176.300 -0.460 0.000 0.971 375 R CA 0.582 56.538 56.100 -0.240 0.000 1.030 375 R CB 0.187 30.201 30.300 -0.476 0.000 0.932 375 R HN 0.580 nan 8.270 nan 0.000 0.477 376 W N 0.514 121.710 121.300 -0.173 0.000 2.570 376 W HA 0.257 4.917 4.660 0.000 0.000 0.410 376 W C -1.030 175.321 176.519 -0.280 0.000 0.889 376 W CA -1.105 55.817 57.345 -0.705 0.000 2.386 376 W CB 0.032 29.070 29.460 -0.704 0.000 1.228 376 W HN -0.024 nan 8.180 nan 0.000 0.692 377 Y N 0.983 121.365 120.300 0.138 0.000 2.349 377 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 377 Y C -0.165 175.909 175.900 0.289 0.000 1.005 377 Y CA -0.478 57.736 58.100 0.191 0.000 1.240 377 Y CB 0.979 39.487 38.460 0.079 0.000 1.117 377 Y HN -0.243 nan 8.280 nan 0.000 0.463 378 S N 6.618 122.308 115.700 -0.017 0.000 2.537 378 S HA 0.463 4.933 4.470 0.000 0.000 0.275 378 S C 0.057 174.615 174.600 -0.070 0.000 1.272 378 S CA -0.809 57.392 58.200 0.002 0.000 1.050 378 S CB 0.195 63.398 63.200 0.004 0.000 0.961 378 S HN 0.654 nan 8.310 nan 0.000 0.496 379 M N 4.003 123.620 119.600 0.029 0.000 2.250 379 M HA 0.142 4.622 4.480 0.000 0.000 0.325 379 M C 1.358 177.573 176.300 -0.141 0.000 1.084 379 M CA 0.426 55.757 55.300 0.051 0.000 1.161 379 M CB 0.130 32.759 32.600 0.048 0.000 1.481 379 M HN 0.803 nan 8.290 nan 0.000 0.449 380 K N 1.415 121.574 120.400 -0.402 0.000 2.128 380 K HA 0.053 4.373 4.320 0.000 0.000 0.202 380 K C -0.102 176.274 176.600 -0.373 0.000 1.050 380 K CA 1.093 56.793 56.287 -0.978 0.000 0.966 380 K CB 0.603 32.203 32.500 -1.501 0.000 0.759 380 K HN 0.520 nan 8.250 nan 0.000 0.454 381 K N 0.379 120.637 120.400 -0.236 0.000 2.464 381 K HA 0.294 4.615 4.320 0.000 0.000 0.253 381 K C -1.468 175.047 176.600 -0.141 0.000 0.933 381 K CA -0.674 55.525 56.287 -0.146 0.000 0.801 381 K CB 2.437 34.837 32.500 -0.168 0.000 1.271 381 K HN -0.149 nan 8.250 nan 0.000 0.430 382 T N 0.643 115.113 114.554 -0.141 0.000 2.912 382 T HA 0.455 4.805 4.350 0.000 0.000 0.299 382 T C -1.257 173.321 174.700 -0.203 0.000 1.052 382 T CA -0.681 61.316 62.100 -0.172 0.000 0.996 382 T CB 1.884 70.668 68.868 -0.141 0.000 1.070 382 T HN 0.637 nan 8.240 nan 0.000 0.465 383 T N 2.619 117.025 114.554 -0.246 0.000 3.237 383 T HA 0.601 4.951 4.350 0.000 0.000 0.319 383 T C -1.441 173.050 174.700 -0.348 0.000 1.037 383 T CA -0.699 61.228 62.100 -0.287 0.000 1.048 383 T CB 0.579 69.292 68.868 -0.259 0.000 1.081 383 T HN 0.511 nan 8.240 nan 0.000 0.455 384 M N 5.383 124.700 119.600 -0.471 0.000 2.181 384 M HA 0.537 5.017 4.480 0.000 0.000 0.323 384 M C -0.527 175.252 176.300 -0.869 0.000 1.004 384 M CA -0.747 54.135 55.300 -0.695 0.000 0.941 384 M CB 1.980 34.023 32.600 -0.928 0.000 1.579 384 M HN 0.668 nan 8.290 nan 0.000 0.427 385 K N 3.693 123.809 120.400 -0.473 0.000 2.508 385 K HA 0.883 5.203 4.320 0.000 0.000 0.260 385 K C -1.233 175.455 176.600 0.146 0.000 0.949 385 K CA -0.950 55.266 56.287 -0.117 0.000 0.834 385 K CB 2.483 34.992 32.500 0.014 0.000 1.365 385 K HN 0.782 nan 8.250 nan 0.000 0.437 386 I N -1.207 119.561 120.570 0.330 0.000 3.170 386 I HA 0.778 4.948 4.170 0.000 0.000 0.312 386 I C -0.860 175.466 176.117 0.347 0.000 1.085 386 I CA -1.352 60.161 61.300 0.355 0.000 0.999 386 I CB 2.048 40.269 38.000 0.368 0.000 1.233 386 I HN 0.837 nan 8.210 nan 0.000 0.467 387 I N 1.555 122.299 120.570 0.291 0.000 2.800 387 I HA 0.356 4.526 4.170 0.000 0.000 0.294 387 I C -2.830 173.259 176.117 -0.047 0.000 1.538 387 I CA -1.796 59.498 61.300 -0.011 0.000 1.010 387 I CB 2.993 40.631 38.000 -0.604 0.000 1.381 387 I HN 0.470 nan 8.210 nan 0.000 0.462 388 P HA -0.022 nan 4.420 nan 0.000 0.262 388 P C 0.571 177.767 177.300 -0.174 0.000 1.199 388 P CA 0.226 62.992 63.100 -0.557 0.000 0.763 388 P CB 0.257 31.613 31.700 -0.574 0.000 0.790 389 F N 5.978 125.814 119.950 -0.190 0.000 2.106 389 F HA -0.293 4.234 4.527 0.000 0.000 0.299 389 F C 1.865 177.602 175.800 -0.106 0.000 1.082 389 F CA 2.403 60.347 58.000 -0.093 0.000 1.244 389 F CB -1.367 37.618 39.000 -0.024 0.000 0.997 389 F HN 0.441 nan 8.300 nan 0.000 0.486 390 N N -0.218 118.330 118.700 -0.253 0.000 2.588 390 N HA -0.196 4.544 4.740 0.000 0.000 0.190 390 N C 0.822 176.152 175.510 -0.299 0.000 1.094 390 N CA 0.711 53.565 53.050 -0.327 0.000 0.921 390 N CB -0.249 38.117 38.487 -0.200 0.000 0.959 390 N HN 0.054 nan 8.380 nan 0.000 0.448 391 R N 1.176 121.508 120.500 -0.280 0.000 2.752 391 R HA 0.172 4.512 4.340 0.000 0.000 0.279 391 R C 0.218 176.392 176.300 -0.211 0.000 1.212 391 R CA -0.365 55.589 56.100 -0.243 0.000 1.169 391 R CB -1.099 29.026 30.300 -0.291 0.000 1.286 391 R HN 0.514 nan 8.270 nan 0.000 0.564 392 L N -0.658 120.404 121.223 -0.268 0.000 2.492 392 L HA 0.121 4.461 4.340 0.000 0.000 0.280 392 L C 0.737 177.539 176.870 -0.113 0.000 1.240 392 L CA -0.330 54.383 54.840 -0.213 0.000 0.831 392 L CB -0.006 41.835 42.059 -0.364 0.000 1.100 392 L HN 0.024 nan 8.230 nan 0.000 0.505 393 T N 0.000 114.522 114.554 -0.054 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 393 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658