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 1okb_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGETWRR ELAAEFEKPY FKQLMSFVAD ERSRHTVYPP ADQVYSWTEM DATA SEQUENCE CDIQDVKVVI LGQDPYHGPN QAHGLCFSVQ KPVPPPPSLV NIYKELCTDI DATA SEQUENCE DGFKHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKDRG WETFTDAVIK DATA SEQUENCE WLSVNREGVV FLLWGSYAHK KGATIDRKRH HVLQAVHPSP LSAHRGFLGC DATA SEQUENCE KHFSKANGLL KLSGTEPINW RAL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 175.904 176.300 -0.659 0.000 1.140 82 M CA 0.000 54.813 55.300 -0.811 0.000 0.988 82 M CB 0.000 32.333 32.600 -0.445 0.000 1.302 83 E N 0.537 120.339 120.200 -0.664 0.000 2.447 83 E HA 0.051 4.402 4.350 0.001 0.000 0.195 83 E C 0.471 176.975 176.600 -0.161 0.000 1.028 83 E CA 0.376 56.599 56.400 -0.294 0.000 0.876 83 E CB -0.436 29.169 29.700 -0.158 0.000 0.885 83 E HN 0.539 nan 8.360 nan 0.000 0.500 84 F N 0.063 120.051 119.950 0.063 0.000 2.873 84 F HA 0.465 4.993 4.527 0.000 0.000 0.289 84 F C -0.602 175.234 175.800 0.060 0.000 1.206 84 F CA -1.708 56.328 58.000 0.060 0.000 1.401 84 F CB -0.534 38.517 39.000 0.085 0.000 0.996 84 F HN -0.166 nan 8.300 nan 0.000 0.511 85 F N 1.298 121.235 119.950 -0.021 0.000 2.612 85 F HA 0.698 5.225 4.527 0.000 0.000 0.332 85 F C 0.651 176.404 175.800 -0.079 0.000 1.167 85 F CA -1.665 56.275 58.000 -0.100 0.000 0.970 85 F CB 1.188 40.042 39.000 -0.244 0.000 1.234 85 F HN 0.198 nan 8.300 nan 0.000 0.453 86 G N 4.328 113.149 108.800 0.036 0.000 2.187 86 G HA2 -0.027 3.933 3.960 0.001 0.000 0.239 86 G HA3 -0.027 3.933 3.960 0.001 0.000 0.239 86 G C 0.664 175.785 174.900 0.368 0.000 1.200 86 G CA -0.086 45.127 45.100 0.188 0.000 0.888 86 G HN 0.834 nan 8.290 nan 0.000 0.482 87 E N 0.730 121.070 120.200 0.232 0.000 2.058 87 E HA -0.184 4.167 4.350 0.001 0.000 0.194 87 E C 2.865 179.559 176.600 0.155 0.000 0.997 87 E CA 2.212 58.711 56.400 0.165 0.000 0.801 87 E CB -0.220 29.534 29.700 0.090 0.000 0.746 87 E HN 0.711 nan 8.360 nan 0.000 0.450 88 T N -1.913 112.722 114.554 0.135 0.000 2.788 88 T HA -0.193 4.158 4.350 0.001 0.000 0.268 88 T C 1.621 176.271 174.700 -0.083 0.000 1.044 88 T CA 1.158 63.242 62.100 -0.025 0.000 1.139 88 T CB -0.631 68.152 68.868 -0.142 0.000 0.867 88 T HN 0.236 nan 8.240 nan 0.000 0.454 89 W N 1.700 123.005 121.300 0.009 0.000 2.381 89 W HA 0.251 4.911 4.660 0.000 0.000 0.301 89 W C 3.015 179.657 176.519 0.204 0.000 1.205 89 W CA 0.431 57.812 57.345 0.061 0.000 1.285 89 W CB -0.450 29.082 29.460 0.121 0.000 1.133 89 W HN 0.122 nan 8.180 nan 0.000 0.521 90 R N 1.036 121.851 120.500 0.524 0.000 2.091 90 R HA -0.198 4.142 4.340 0.001 0.000 0.238 90 R C 2.362 178.712 176.300 0.084 0.000 1.136 90 R CA 1.874 58.072 56.100 0.163 0.000 0.959 90 R CB -0.416 29.897 30.300 0.022 0.000 0.856 90 R HN 0.155 nan 8.270 nan 0.000 0.437 91 R N 0.211 120.739 120.500 0.047 0.000 2.066 91 R HA -0.109 4.232 4.340 0.001 0.000 0.232 91 R C 1.680 177.946 176.300 -0.056 0.000 1.131 91 R CA 1.579 57.676 56.100 -0.004 0.000 0.955 91 R CB -0.034 30.263 30.300 -0.006 0.000 0.851 91 R HN 0.188 nan 8.270 nan 0.000 0.432 92 E N 0.610 120.712 120.200 -0.163 0.000 2.208 92 E HA -0.114 4.237 4.350 0.001 0.000 0.193 92 E C 1.748 178.190 176.600 -0.264 0.000 0.988 92 E CA 0.845 57.063 56.400 -0.304 0.000 0.828 92 E CB 0.086 29.200 29.700 -0.978 0.000 0.763 92 E HN 0.440 nan 8.360 nan 0.000 0.478 93 L N 0.006 121.101 121.223 -0.212 0.000 2.667 93 L HA 0.264 4.605 4.340 0.001 0.000 0.232 93 L C 2.061 178.626 176.870 -0.509 0.000 1.138 93 L CA 0.025 54.720 54.840 -0.241 0.000 0.921 93 L CB -0.120 41.891 42.059 -0.080 0.000 1.180 93 L HN -0.044 nan 8.230 nan 0.000 0.487 94 A N 1.105 123.731 122.820 -0.323 0.000 1.927 94 A HA -0.303 4.017 4.320 0.001 0.000 0.220 94 A C 2.577 179.989 177.584 -0.287 0.000 1.185 94 A CA 2.110 53.992 52.037 -0.259 0.000 0.639 94 A CB -0.490 18.490 19.000 -0.033 0.000 0.820 94 A HN 0.429 nan 8.150 nan 0.000 0.451 95 A N -0.574 122.136 122.820 -0.185 0.000 1.978 95 A HA -0.189 4.131 4.320 0.001 0.000 0.220 95 A C 1.883 179.381 177.584 -0.142 0.000 1.170 95 A CA 1.835 53.812 52.037 -0.100 0.000 0.636 95 A CB -0.418 18.569 19.000 -0.022 0.000 0.810 95 A HN 0.522 nan 8.150 nan 0.000 0.448 96 E N -0.320 119.706 120.200 -0.291 0.000 2.106 96 E HA -0.152 4.198 4.350 0.001 0.000 0.192 96 E C 1.579 177.899 176.600 -0.466 0.000 0.984 96 E CA 0.899 57.149 56.400 -0.250 0.000 0.806 96 E CB -0.572 29.046 29.700 -0.136 0.000 0.750 96 E HN 0.690 nan 8.360 nan 0.000 0.458 97 F N 1.664 121.322 119.950 -0.485 0.000 2.307 97 F HA -0.120 4.408 4.527 0.001 0.000 0.301 97 F C 2.167 177.858 175.800 -0.182 0.000 1.076 97 F CA 1.238 58.895 58.000 -0.571 0.000 1.383 97 F CB -0.594 38.148 39.000 -0.430 0.000 1.055 97 F HN 0.220 nan 8.300 nan 0.000 0.526 98 E N 0.004 120.224 120.200 0.034 0.000 2.481 98 E HA 0.057 4.408 4.350 0.001 0.000 0.198 98 E C 0.237 176.865 176.600 0.047 0.000 1.027 98 E CA -0.175 56.256 56.400 0.052 0.000 0.900 98 E CB -0.021 29.703 29.700 0.039 0.000 0.993 98 E HN 0.188 nan 8.360 nan 0.000 0.482 99 K N 1.717 122.138 120.400 0.034 0.000 2.270 99 K HA 0.129 4.449 4.320 0.001 0.000 0.276 99 K C -1.885 174.737 176.600 0.036 0.000 1.023 99 K CA -1.816 54.514 56.287 0.073 0.000 0.955 99 K CB 0.936 33.548 32.500 0.186 0.000 0.975 99 K HN -0.177 nan 8.250 nan 0.000 0.471 100 P HA -0.231 nan 4.420 nan 0.000 0.216 100 P C 0.974 178.305 177.300 0.051 0.000 1.153 100 P CA 1.381 64.521 63.100 0.066 0.000 0.858 100 P CB -0.053 31.701 31.700 0.090 0.000 0.789 101 Y N -2.395 117.959 120.300 0.089 0.000 2.242 101 Y HA -0.121 4.430 4.550 0.002 0.000 0.291 101 Y C 2.069 178.001 175.900 0.053 0.000 1.137 101 Y CA 0.776 58.912 58.100 0.061 0.000 1.181 101 Y CB -1.493 37.017 38.460 0.084 0.000 0.989 101 Y HN -0.143 nan 8.280 nan 0.000 0.527 102 F N 1.867 121.146 119.950 -1.119 0.000 2.146 102 F HA -0.046 4.481 4.527 0.000 0.000 0.298 102 F C 2.580 178.166 175.800 -0.358 0.000 1.096 102 F CA 1.910 59.413 58.000 -0.828 0.000 1.275 102 F CB -0.382 38.197 39.000 -0.702 0.000 1.008 102 F HN 0.078 nan 8.300 nan 0.000 0.480 103 K N -0.139 120.181 120.400 -0.133 0.000 2.063 103 K HA -0.290 4.030 4.320 0.001 0.000 0.208 103 K C 2.198 178.705 176.600 -0.155 0.000 1.048 103 K CA 1.823 58.051 56.287 -0.098 0.000 0.928 103 K CB -0.308 32.180 32.500 -0.020 0.000 0.713 103 K HN 0.236 nan 8.250 nan 0.000 0.442 104 Q N 0.956 120.676 119.800 -0.134 0.000 2.119 104 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 104 Q C 1.951 177.859 176.000 -0.154 0.000 0.972 104 Q CA 1.265 57.008 55.803 -0.100 0.000 0.847 104 Q CB -0.298 28.409 28.738 -0.051 0.000 0.903 104 Q HN 0.395 nan 8.270 nan 0.000 0.433 105 L N -0.663 120.383 121.223 -0.296 0.000 2.017 105 L HA -0.113 4.227 4.340 0.001 0.000 0.208 105 L C 1.917 178.530 176.870 -0.429 0.000 1.073 105 L CA 1.767 56.349 54.840 -0.432 0.000 0.745 105 L CB -0.506 41.121 42.059 -0.719 0.000 0.894 105 L HN 0.250 nan 8.230 nan 0.000 0.432 106 M N -1.089 118.202 119.600 -0.516 0.000 2.117 106 M HA -0.164 4.316 4.480 0.001 0.000 0.262 106 M C 2.584 178.777 176.300 -0.179 0.000 1.065 106 M CA 1.797 56.880 55.300 -0.362 0.000 1.114 106 M CB -1.547 30.856 32.600 -0.328 0.000 1.361 106 M HN 0.499 nan 8.290 nan 0.000 0.408 107 S N 0.175 115.795 115.700 -0.133 0.000 2.368 107 S HA -0.154 4.317 4.470 0.001 0.000 0.225 107 S C 1.823 176.394 174.600 -0.049 0.000 1.030 107 S CA 1.078 59.237 58.200 -0.069 0.000 0.999 107 S CB -0.340 62.835 63.200 -0.041 0.000 0.844 107 S HN 0.413 nan 8.310 nan 0.000 0.459 108 F N 2.242 122.086 119.950 -0.178 0.000 2.075 108 F HA -0.066 4.463 4.527 0.002 0.000 0.297 108 F C 2.090 177.781 175.800 -0.181 0.000 1.113 108 F CA 1.754 59.648 58.000 -0.176 0.000 1.218 108 F CB -0.787 38.078 39.000 -0.225 0.000 0.984 108 F HN 0.062 nan 8.300 nan 0.000 0.472 109 V N 0.845 120.591 119.914 -0.281 0.000 2.407 109 V HA -0.302 3.818 4.120 0.001 0.000 0.248 109 V C 2.777 178.741 176.094 -0.217 0.000 1.055 109 V CA 1.744 63.865 62.300 -0.299 0.000 1.049 109 V CB -1.733 30.067 31.823 -0.038 0.000 0.662 109 V HN 0.527 nan 8.190 nan 0.000 0.455 110 A N -0.083 122.646 122.820 -0.152 0.000 1.902 110 A HA -0.250 4.071 4.320 0.001 0.000 0.217 110 A C 2.015 179.523 177.584 -0.127 0.000 1.181 110 A CA 2.023 54.001 52.037 -0.099 0.000 0.623 110 A CB -0.617 18.342 19.000 -0.068 0.000 0.818 110 A HN 0.521 nan 8.150 nan 0.000 0.443 111 D N -0.199 120.095 120.400 -0.177 0.000 2.097 111 D HA -0.124 4.516 4.640 0.001 0.000 0.195 111 D C 1.978 178.168 176.300 -0.183 0.000 0.989 111 D CA 1.227 55.127 54.000 -0.167 0.000 0.827 111 D CB -0.284 40.414 40.800 -0.170 0.000 0.966 111 D HN 0.447 nan 8.370 nan 0.000 0.456 112 E N 0.570 120.583 120.200 -0.310 0.000 2.077 112 E HA -0.125 4.225 4.350 0.001 0.000 0.193 112 E C 2.183 178.761 176.600 -0.036 0.000 0.989 112 E CA 0.609 56.906 56.400 -0.172 0.000 0.800 112 E CB -0.132 29.361 29.700 -0.344 0.000 0.746 112 E HN 0.344 nan 8.360 nan 0.000 0.452 113 R N 0.655 121.112 120.500 -0.071 0.000 2.189 113 R HA -0.052 4.289 4.340 0.001 0.000 0.223 113 R C 2.487 178.755 176.300 -0.054 0.000 1.092 113 R CA 1.285 57.359 56.100 -0.042 0.000 0.989 113 R CB -0.122 30.159 30.300 -0.032 0.000 0.876 113 R HN 0.135 nan 8.270 nan 0.000 0.457 114 S N -0.057 115.600 115.700 -0.072 0.000 2.478 114 S HA 0.021 4.491 4.470 0.001 0.000 0.222 114 S C 1.785 176.316 174.600 -0.116 0.000 1.008 114 S CA 0.126 58.280 58.200 -0.077 0.000 0.928 114 S CB 0.187 63.345 63.200 -0.070 0.000 0.781 114 S HN 0.244 nan 8.310 nan 0.000 0.518 115 R N -0.207 120.196 120.500 -0.162 0.000 2.195 115 R HA 0.365 4.705 4.340 0.001 0.000 0.197 115 R C 0.158 176.125 176.300 -0.555 0.000 0.990 115 R CA 0.558 56.447 56.100 -0.351 0.000 1.048 115 R CB 0.131 30.183 30.300 -0.414 0.000 0.997 115 R HN 0.512 nan 8.270 nan 0.000 0.502 116 H N -1.721 117.306 119.070 -0.071 0.000 2.949 116 H HA 0.336 4.893 4.556 0.001 0.000 0.310 116 H C -0.827 174.430 175.328 -0.118 0.000 1.405 116 H CA -0.744 55.257 56.048 -0.079 0.000 1.253 116 H CB 1.315 31.032 29.762 -0.075 0.000 1.932 116 H HN -0.266 nan 8.280 nan 0.000 0.602 117 T N 1.747 116.290 114.554 -0.018 0.000 2.767 117 T HA 0.460 4.810 4.350 0.001 0.000 0.288 117 T C -0.626 173.839 174.700 -0.391 0.000 0.963 117 T CA -0.568 61.405 62.100 -0.213 0.000 1.019 117 T CB 0.304 69.010 68.868 -0.271 0.000 0.923 117 T HN 0.173 nan 8.240 nan 0.000 0.468 118 V N 4.465 124.165 119.914 -0.356 0.000 2.555 118 V HA 0.502 4.623 4.120 0.001 0.000 0.302 118 V C -1.181 174.734 176.094 -0.299 0.000 1.038 118 V CA -0.960 61.153 62.300 -0.312 0.000 0.887 118 V CB 1.342 33.143 31.823 -0.037 0.000 0.991 118 V HN 0.735 nan 8.190 nan 0.000 0.434 119 Y N 5.326 125.592 120.300 -0.057 0.000 2.446 119 Y HA 0.623 5.173 4.550 0.001 0.000 0.338 119 Y C -2.108 173.746 175.900 -0.076 0.000 1.055 119 Y CA -2.968 55.095 58.100 -0.061 0.000 1.101 119 Y CB 1.704 40.126 38.460 -0.065 0.000 1.221 119 Y HN 0.404 nan 8.280 nan 0.000 0.460 120 P HA 0.285 nan 4.420 nan 0.000 0.282 120 P C -2.736 174.605 177.300 0.069 0.000 1.287 120 P CA -1.933 61.229 63.100 0.104 0.000 0.792 120 P CB 0.652 32.352 31.700 -0.001 0.000 1.163 121 P HA -0.016 nan 4.420 nan 0.000 0.268 121 P C 0.829 178.078 177.300 -0.086 0.000 1.208 121 P CA 0.382 63.488 63.100 0.010 0.000 0.777 121 P CB -0.049 31.657 31.700 0.010 0.000 0.875 122 A N 3.080 125.840 122.820 -0.101 0.000 1.917 122 A HA -0.240 4.080 4.320 0.001 0.000 0.219 122 A C 1.667 178.953 177.584 -0.497 0.000 1.182 122 A CA 2.258 54.175 52.037 -0.200 0.000 0.633 122 A CB -1.379 17.562 19.000 -0.100 0.000 0.819 122 A HN 0.705 nan 8.150 nan 0.000 0.448 123 D N -0.920 119.236 120.400 -0.407 0.000 2.378 123 D HA -0.124 4.517 4.640 0.001 0.000 0.227 123 D C 1.331 177.421 176.300 -0.349 0.000 1.012 123 D CA 0.983 54.670 54.000 -0.521 0.000 0.905 123 D CB -0.336 40.396 40.800 -0.114 0.000 0.895 123 D HN 0.670 nan 8.370 nan 0.000 0.532 124 Q N -0.234 119.405 119.800 -0.267 0.000 2.189 124 Q HA 0.148 4.488 4.340 0.001 0.000 0.223 124 Q C 1.960 177.825 176.000 -0.225 0.000 0.828 124 Q CA -0.144 55.560 55.803 -0.166 0.000 0.967 124 Q CB 1.274 29.977 28.738 -0.058 0.000 1.139 124 Q HN 0.080 nan 8.270 nan 0.000 0.497 125 V N 0.174 119.873 119.914 -0.358 0.000 2.469 125 V HA -0.240 3.881 4.120 0.001 0.000 0.251 125 V C 0.800 176.543 176.094 -0.585 0.000 1.064 125 V CA 1.799 63.797 62.300 -0.503 0.000 1.066 125 V CB -0.380 31.033 31.823 -0.685 0.000 0.667 125 V HN 0.409 nan 8.190 nan 0.000 0.461 126 Y N -1.253 118.895 120.300 -0.254 0.000 2.720 126 Y HA 0.300 4.850 4.550 0.000 0.000 0.277 126 Y C 2.015 177.385 175.900 -0.883 0.000 1.144 126 Y CA -0.125 57.523 58.100 -0.753 0.000 1.221 126 Y CB -0.004 37.980 38.460 -0.794 0.000 1.163 126 Y HN -0.003 nan 8.280 nan 0.000 0.537 127 S N 0.618 116.104 115.700 -0.355 0.000 2.402 127 S HA -0.198 4.273 4.470 0.001 0.000 0.233 127 S C 1.715 176.138 174.600 -0.295 0.000 1.030 127 S CA 1.701 59.762 58.200 -0.231 0.000 1.003 127 S CB -0.357 62.790 63.200 -0.088 0.000 0.813 127 S HN 0.846 nan 8.310 nan 0.000 0.477 128 W N 2.212 123.340 121.300 -0.287 0.000 2.538 128 W HA -0.020 4.641 4.660 0.001 0.000 0.254 128 W C 1.529 177.627 176.519 -0.701 0.000 1.249 128 W CA 1.384 58.508 57.345 -0.368 0.000 1.253 128 W CB -1.748 27.510 29.460 -0.336 0.000 1.130 128 W HN 0.428 nan 8.180 nan 0.000 0.618 129 T N -2.443 111.312 114.554 -1.331 0.000 3.060 129 T HA 0.115 4.465 4.350 0.001 0.000 0.249 129 T C 1.206 175.449 174.700 -0.761 0.000 1.079 129 T CA 0.467 61.505 62.100 -1.769 0.000 1.013 129 T CB -0.125 67.584 68.868 -1.933 0.000 0.975 129 T HN 0.206 nan 8.240 nan 0.000 0.518 130 E N 0.291 120.240 120.200 -0.419 0.000 2.460 130 E HA 0.230 4.581 4.350 0.001 0.000 0.200 130 E C 1.507 178.096 176.600 -0.019 0.000 1.011 130 E CA -0.073 56.245 56.400 -0.137 0.000 0.912 130 E CB 0.136 29.778 29.700 -0.096 0.000 0.953 130 E HN 0.351 nan 8.360 nan 0.000 0.494 131 M N 0.293 119.887 119.600 -0.010 0.000 2.349 131 M HA 0.056 4.536 4.480 0.001 0.000 0.266 131 M C 1.197 177.575 176.300 0.130 0.000 1.076 131 M CA 0.577 55.919 55.300 0.070 0.000 1.126 131 M CB -0.551 32.101 32.600 0.086 0.000 1.392 131 M HN 0.205 nan 8.290 nan 0.000 0.440 132 C N -2.394 117.031 119.300 0.208 0.000 3.292 132 C HA 0.561 5.022 4.460 0.001 0.000 0.338 132 C C -1.090 174.156 174.990 0.427 0.000 1.323 132 C CA -1.692 57.479 59.018 0.256 0.000 1.232 132 C CB 1.009 28.887 27.740 0.229 0.000 1.517 132 C HN 0.238 nan 8.230 nan 0.000 0.470 133 D N 0.487 121.040 120.400 0.255 0.000 2.362 133 D HA 0.211 4.851 4.640 0.001 0.000 0.242 133 D C 1.052 177.288 176.300 -0.107 0.000 1.132 133 D CA -0.243 53.833 54.000 0.126 0.000 0.907 133 D CB 1.122 41.938 40.800 0.026 0.000 1.195 133 D HN 0.697 nan 8.370 nan 0.000 0.429 134 I N 0.794 120.915 120.570 -0.749 0.000 2.454 134 I HA -0.312 3.858 4.170 0.001 0.000 0.254 134 I C 1.514 177.403 176.117 -0.380 0.000 1.156 134 I CA 1.277 61.882 61.300 -1.159 0.000 1.433 134 I CB 0.264 37.236 38.000 -1.712 0.000 1.082 134 I HN 0.242 nan 8.210 nan 0.000 0.432 135 Q N 0.211 119.902 119.800 -0.182 0.000 2.369 135 Q HA -0.115 4.225 4.340 0.001 0.000 0.206 135 Q C 1.015 177.026 176.000 0.019 0.000 0.963 135 Q CA 0.939 56.745 55.803 0.005 0.000 0.894 135 Q CB 0.013 28.767 28.738 0.026 0.000 0.965 135 Q HN 0.447 nan 8.270 nan 0.000 0.475 136 D N -0.706 119.699 120.400 0.008 0.000 2.340 136 D HA 0.047 4.688 4.640 0.001 0.000 0.217 136 D C -0.418 175.917 176.300 0.058 0.000 1.081 136 D CA 0.060 54.085 54.000 0.042 0.000 0.842 136 D CB 0.587 41.421 40.800 0.057 0.000 0.934 136 D HN -0.001 nan 8.370 nan 0.000 0.511 137 V N 1.569 121.518 119.914 0.059 0.000 2.529 137 V HA -0.025 4.095 4.120 0.001 0.000 0.292 137 V C 1.406 177.514 176.094 0.023 0.000 1.028 137 V CA 0.665 63.011 62.300 0.077 0.000 1.074 137 V CB 1.333 33.214 31.823 0.096 0.000 0.958 137 V HN -0.017 nan 8.190 nan 0.000 0.481 138 K N 3.285 123.687 120.400 0.003 0.000 2.367 138 K HA 0.316 4.636 4.320 0.001 0.000 0.198 138 K C -0.276 176.287 176.600 -0.062 0.000 1.132 138 K CA 0.315 56.592 56.287 -0.018 0.000 0.941 138 K CB 1.003 33.493 32.500 -0.016 0.000 1.052 138 K HN 0.485 nan 8.250 nan 0.000 0.507 139 V N 1.706 121.578 119.914 -0.070 0.000 2.876 139 V HA 0.373 4.493 4.120 0.001 0.000 0.312 139 V C -0.878 175.134 176.094 -0.138 0.000 1.085 139 V CA -0.983 61.259 62.300 -0.097 0.000 0.945 139 V CB 2.376 34.222 31.823 0.039 0.000 1.017 139 V HN -0.202 nan 8.190 nan 0.000 0.428 140 V N 4.875 124.624 119.914 -0.274 0.000 2.531 140 V HA 0.571 4.692 4.120 0.001 0.000 0.301 140 V C -0.578 175.430 176.094 -0.143 0.000 1.034 140 V CA -0.369 61.797 62.300 -0.224 0.000 0.865 140 V CB 1.867 33.425 31.823 -0.441 0.000 0.995 140 V HN 0.688 nan 8.190 nan 0.000 0.424 141 I N 5.468 125.988 120.570 -0.082 0.000 2.436 141 I HA 0.466 4.637 4.170 0.001 0.000 0.289 141 I C -0.663 175.407 176.117 -0.077 0.000 1.010 141 I CA -0.483 60.706 61.300 -0.185 0.000 1.098 141 I CB 1.892 39.813 38.000 -0.132 0.000 1.266 141 I HN 0.341 nan 8.210 nan 0.000 0.434 142 L N 5.424 126.595 121.223 -0.088 0.000 2.307 142 L HA 0.699 5.040 4.340 0.001 0.000 0.282 142 L C 0.614 177.513 176.870 0.048 0.000 1.051 142 L CA -0.340 54.496 54.840 -0.007 0.000 0.804 142 L CB 1.543 43.630 42.059 0.046 0.000 1.197 142 L HN 0.681 nan 8.230 nan 0.000 0.431 143 G N 1.198 109.943 108.800 -0.092 0.000 2.932 143 G HA2 0.528 4.488 3.960 0.001 0.000 0.283 143 G HA3 0.528 4.488 3.960 0.001 0.000 0.283 143 G C -0.503 174.253 174.900 -0.240 0.000 1.336 143 G CA -0.216 44.708 45.100 -0.295 0.000 1.056 143 G HN 0.499 nan 8.290 nan 0.000 0.522 144 Q N -0.586 119.003 119.800 -0.351 0.000 1.952 144 Q HA 0.231 4.572 4.340 0.001 0.000 0.417 144 Q C 0.315 176.106 176.000 -0.348 0.000 0.963 144 Q CA 0.518 56.072 55.803 -0.414 0.000 0.833 144 Q CB 0.066 28.545 28.738 -0.432 0.000 2.051 144 Q HN 0.707 nan 8.270 nan 0.000 0.419 145 D N -0.447 119.759 120.400 -0.323 0.000 2.467 145 D HA 0.417 5.058 4.640 0.001 0.000 0.245 145 D C -2.551 173.562 176.300 -0.311 0.000 1.038 145 D CA -2.064 51.783 54.000 -0.256 0.000 1.038 145 D CB 0.402 41.112 40.800 -0.149 0.000 1.278 145 D HN -0.107 nan 8.370 nan 0.000 0.564 146 P HA 0.108 nan 4.420 nan 0.000 0.272 146 P C -0.608 176.586 177.300 -0.177 0.000 1.223 146 P CA -0.104 62.838 63.100 -0.263 0.000 0.784 146 P CB 0.040 31.648 31.700 -0.152 0.000 0.923 147 Y N 1.431 121.645 120.300 -0.143 0.000 2.702 147 Y HA -0.056 4.494 4.550 0.001 0.000 0.336 147 Y C 2.147 177.955 175.900 -0.152 0.000 1.235 147 Y CA 0.766 58.746 58.100 -0.201 0.000 1.492 147 Y CB -0.172 38.161 38.460 -0.211 0.000 1.308 147 Y HN 0.522 nan 8.280 nan 0.000 0.589 148 H N 0.632 119.774 119.070 0.120 0.000 2.520 148 H HA 0.342 4.898 4.556 0.001 0.000 0.284 148 H C 0.544 175.904 175.328 0.053 0.000 1.037 148 H CA 0.250 56.366 56.048 0.112 0.000 1.168 148 H CB -0.000 29.801 29.762 0.065 0.000 1.497 148 H HN 0.675 nan 8.280 nan 0.000 0.547 149 G N 1.899 110.595 108.800 -0.172 0.000 2.437 149 G HA2 0.374 4.335 3.960 0.001 0.000 0.319 149 G HA3 0.374 4.335 3.960 0.001 0.000 0.319 149 G C -2.811 171.831 174.900 -0.429 0.000 1.158 149 G CA -1.657 43.345 45.100 -0.163 0.000 0.899 149 G HN 0.024 nan 8.290 nan 0.000 0.502 150 P HA 0.011 nan 4.420 nan 0.000 0.264 150 P C 0.115 177.218 177.300 -0.327 0.000 1.183 150 P CA 0.186 63.090 63.100 -0.327 0.000 0.763 150 P CB 0.366 32.053 31.700 -0.022 0.000 0.807 151 N N 0.667 119.146 118.700 -0.368 0.000 2.778 151 N HA -0.218 4.523 4.740 0.001 0.000 0.249 151 N C 0.743 176.124 175.510 -0.215 0.000 1.069 151 N CA 1.091 54.003 53.050 -0.231 0.000 0.831 151 N CB -1.095 37.309 38.487 -0.139 0.000 1.142 151 N HN 0.629 nan 8.380 nan 0.000 0.573 152 Q N 0.344 119.979 119.800 -0.276 0.000 2.019 152 Q HA 0.298 4.639 4.340 0.001 0.000 0.195 152 Q C 0.968 176.973 176.000 0.009 0.000 0.981 152 Q CA 0.933 56.636 55.803 -0.166 0.000 0.832 152 Q CB 0.087 28.690 28.738 -0.225 0.000 0.902 152 Q HN 0.404 nan 8.270 nan 0.000 0.461 153 A N 1.517 124.344 122.820 0.011 0.000 2.498 153 A HA 0.087 4.407 4.320 0.001 0.000 0.239 153 A C -0.209 177.445 177.584 0.117 0.000 1.068 153 A CA 0.426 52.517 52.037 0.090 0.000 0.766 153 A CB -0.316 18.691 19.000 0.010 0.000 1.003 153 A HN 0.686 nan 8.150 nan 0.000 0.497 154 H N -0.558 118.497 119.070 -0.025 0.000 3.043 154 H HA 0.478 5.035 4.556 0.001 0.000 0.244 154 H C 0.677 175.987 175.328 -0.029 0.000 1.199 154 H CA 0.198 56.224 56.048 -0.035 0.000 0.956 154 H CB -0.174 29.570 29.762 -0.031 0.000 2.305 154 H HN 1.520 nan 8.280 nan 0.000 0.665 155 G N 0.605 109.283 108.800 -0.204 0.000 2.176 155 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 155 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 155 G C -0.244 174.582 174.900 -0.123 0.000 0.986 155 G CA 0.141 45.154 45.100 -0.144 0.000 0.643 155 G HN 0.370 nan 8.290 nan 0.000 0.522 156 L N 1.279 122.308 121.223 -0.324 0.000 2.362 156 L HA 0.523 4.864 4.340 0.001 0.000 0.275 156 L C 1.476 178.239 176.870 -0.179 0.000 0.998 156 L CA -1.059 53.662 54.840 -0.197 0.000 0.820 156 L CB 1.793 43.733 42.059 -0.199 0.000 1.270 156 L HN 0.476 nan 8.230 nan 0.000 0.415 157 C N 0.891 120.105 119.300 -0.144 0.000 2.657 157 C HA 0.302 4.763 4.460 0.001 0.000 0.420 157 C C 1.261 176.248 174.990 -0.004 0.000 1.323 157 C CA -0.281 58.595 59.018 -0.236 0.000 1.894 157 C CB -0.698 26.891 27.740 -0.250 0.000 2.681 157 C HN 0.907 nan 8.230 nan 0.000 0.613 158 F N 0.500 120.387 119.950 -0.105 0.000 2.732 158 F HA -0.200 4.327 4.527 0.000 0.000 0.443 158 F C 1.407 177.371 175.800 0.274 0.000 0.572 158 F CA 1.655 59.715 58.000 0.099 0.000 1.050 158 F CB -1.889 37.210 39.000 0.165 0.000 1.665 158 F HN 0.950 nan 8.300 nan 0.000 0.278 159 S N 0.080 115.981 115.700 0.334 0.000 2.586 159 S HA 0.712 5.182 4.470 0.001 0.000 0.274 159 S C -0.289 174.553 174.600 0.402 0.000 1.281 159 S CA 0.101 58.486 58.200 0.307 0.000 1.035 159 S CB 1.265 64.604 63.200 0.232 0.000 0.962 159 S HN 0.644 nan 8.310 nan 0.000 0.512 160 V N 2.764 122.849 119.914 0.285 0.000 2.789 160 V HA 0.595 4.716 4.120 0.001 0.000 0.311 160 V C -0.629 175.458 176.094 -0.011 0.000 1.073 160 V CA -1.133 61.256 62.300 0.148 0.000 0.921 160 V CB 1.374 33.150 31.823 -0.078 0.000 1.009 160 V HN 0.904 nan 8.190 nan 0.000 0.426 161 Q N 2.050 121.753 119.800 -0.161 0.000 2.361 161 Q HA 0.271 4.611 4.340 0.001 0.000 0.276 161 Q C -0.297 175.589 176.000 -0.189 0.000 1.022 161 Q CA 0.062 55.662 55.803 -0.338 0.000 0.898 161 Q CB 0.853 29.425 28.738 -0.277 0.000 1.246 161 Q HN 0.654 nan 8.270 nan 0.000 0.410 162 K N 2.985 123.263 120.400 -0.203 0.000 2.355 162 K HA 0.060 4.381 4.320 0.001 0.000 0.270 162 K C -1.613 174.920 176.600 -0.112 0.000 1.003 162 K CA -0.922 55.281 56.287 -0.141 0.000 0.957 162 K CB 0.336 32.715 32.500 -0.202 0.000 0.939 162 K HN 0.472 nan 8.250 nan 0.000 0.482 163 P HA 0.077 nan 4.420 nan 0.000 0.259 163 P C -0.392 176.896 177.300 -0.019 0.000 1.530 163 P CA -0.152 62.927 63.100 -0.036 0.000 1.022 163 P CB 0.268 31.953 31.700 -0.027 0.000 1.514 164 V N 4.450 124.335 119.914 -0.048 0.000 2.720 164 V HA -0.005 4.116 4.120 0.001 0.000 0.307 164 V C -1.512 174.565 176.094 -0.028 0.000 1.071 164 V CA -0.445 61.820 62.300 -0.059 0.000 1.199 164 V CB -0.355 31.406 31.823 -0.103 0.000 0.900 164 V HN 0.262 nan 8.190 nan 0.000 0.494 165 P HA 0.266 nan 4.420 nan 0.000 0.275 165 P C -2.767 174.511 177.300 -0.036 0.000 1.228 165 P CA -1.939 61.162 63.100 0.002 0.000 0.786 165 P CB 0.279 31.977 31.700 -0.003 0.000 0.927 166 P HA 0.158 nan 4.420 nan 0.000 0.263 166 P C -2.216 175.023 177.300 -0.101 0.000 1.195 166 P CA -0.382 62.680 63.100 -0.063 0.000 0.762 166 P CB -0.940 30.741 31.700 -0.031 0.000 0.799 167 P HA 0.070 nan 4.420 nan 0.000 0.273 167 P C -1.732 175.540 177.300 -0.046 0.000 1.250 167 P CA -1.144 61.855 63.100 -0.168 0.000 0.793 167 P CB -0.449 31.041 31.700 -0.351 0.000 1.011 168 P HA -0.215 nan 4.420 nan 0.000 0.216 168 P C 1.350 178.653 177.300 0.006 0.000 1.154 168 P CA 1.920 65.029 63.100 0.015 0.000 0.865 168 P CB -0.191 31.529 31.700 0.034 0.000 0.789 169 S N -0.932 114.810 115.700 0.069 0.000 2.368 169 S HA -0.133 4.338 4.470 0.001 0.000 0.225 169 S C 1.752 176.263 174.600 -0.148 0.000 1.030 169 S CA 0.937 59.147 58.200 0.017 0.000 0.999 169 S CB -1.083 62.311 63.200 0.323 0.000 0.844 169 S HN 0.061 nan 8.310 nan 0.000 0.459 170 L N 1.866 123.048 121.223 -0.068 0.000 2.141 170 L HA 0.028 4.368 4.340 0.001 0.000 0.209 170 L C 2.121 178.766 176.870 -0.376 0.000 1.094 170 L CA 1.312 55.987 54.840 -0.276 0.000 0.763 170 L CB -0.723 41.176 42.059 -0.266 0.000 0.908 170 L HN 0.106 nan 8.230 nan 0.000 0.437 171 V N 0.242 120.053 119.914 -0.172 0.000 2.332 171 V HA -0.303 3.818 4.120 0.001 0.000 0.248 171 V C 2.331 178.417 176.094 -0.013 0.000 1.055 171 V CA 1.955 64.237 62.300 -0.031 0.000 1.038 171 V CB -0.799 31.045 31.823 0.034 0.000 0.651 171 V HN 0.533 nan 8.190 nan 0.000 0.450 172 N N -0.247 118.400 118.700 -0.089 0.000 2.270 172 N HA 0.022 4.763 4.740 0.001 0.000 0.181 172 N C 1.753 177.261 175.510 -0.003 0.000 1.016 172 N CA 1.146 54.152 53.050 -0.073 0.000 0.870 172 N CB -0.163 38.213 38.487 -0.184 0.000 0.979 172 N HN 0.435 nan 8.380 nan 0.000 0.431 173 I N 0.244 120.725 120.570 -0.149 0.000 2.179 173 I HA -0.286 3.885 4.170 0.001 0.000 0.242 173 I C 1.804 177.913 176.117 -0.012 0.000 1.088 173 I CA 1.019 62.292 61.300 -0.044 0.000 1.357 173 I CB -0.232 37.660 38.000 -0.181 0.000 1.051 173 I HN 0.051 nan 8.210 nan 0.000 0.409 174 Y N 1.038 121.272 120.300 -0.110 0.000 2.224 174 Y HA -0.241 4.310 4.550 0.001 0.000 0.289 174 Y C 2.553 178.407 175.900 -0.077 0.000 1.146 174 Y CA 0.988 59.017 58.100 -0.118 0.000 1.182 174 Y CB -0.888 37.529 38.460 -0.071 0.000 0.983 174 Y HN 0.150 nan 8.280 nan 0.000 0.524 175 K N 0.332 120.821 120.400 0.148 0.000 2.032 175 K HA -0.257 4.063 4.320 0.001 0.000 0.209 175 K C 2.104 178.704 176.600 -0.000 0.000 1.048 175 K CA 1.850 58.191 56.287 0.090 0.000 0.927 175 K CB -0.042 32.501 32.500 0.071 0.000 0.712 175 K HN 0.112 nan 8.250 nan 0.000 0.441 176 E N 0.920 121.098 120.200 -0.037 0.000 2.077 176 E HA -0.145 4.205 4.350 0.001 0.000 0.193 176 E C 1.932 178.412 176.600 -0.201 0.000 0.989 176 E CA 1.219 57.544 56.400 -0.125 0.000 0.800 176 E CB -0.241 29.351 29.700 -0.180 0.000 0.746 176 E HN 0.345 nan 8.360 nan 0.000 0.452 177 L N -0.372 120.597 121.223 -0.423 0.000 2.046 177 L HA -0.241 4.099 4.340 0.001 0.000 0.208 177 L C 2.553 179.166 176.870 -0.428 0.000 1.077 177 L CA 1.197 55.559 54.840 -0.798 0.000 0.747 177 L CB -0.379 40.679 42.059 -1.668 0.000 0.896 177 L HN 0.323 nan 8.230 nan 0.000 0.432 178 C N -0.705 118.522 119.300 -0.122 0.000 2.411 178 C HA -0.155 4.305 4.460 0.001 0.000 0.279 178 C C 2.907 177.937 174.990 0.068 0.000 1.288 178 C CA 1.595 60.707 59.018 0.158 0.000 1.764 178 C CB -1.089 26.762 27.740 0.186 0.000 1.974 178 C HN 0.701 nan 8.230 nan 0.000 0.498 179 T N -2.923 111.628 114.554 -0.006 0.000 3.037 179 T HA -0.004 4.346 4.350 0.001 0.000 0.252 179 T C 1.218 175.903 174.700 -0.025 0.000 1.073 179 T CA 1.343 63.438 62.100 -0.008 0.000 1.091 179 T CB -0.195 68.659 68.868 -0.023 0.000 0.935 179 T HN 0.410 nan 8.240 nan 0.000 0.488 180 D N 0.666 121.029 120.400 -0.060 0.000 2.201 180 D HA 0.095 4.736 4.640 0.001 0.000 0.209 180 D C 0.268 176.557 176.300 -0.019 0.000 0.961 180 D CA 0.308 54.277 54.000 -0.052 0.000 0.861 180 D CB 0.070 40.835 40.800 -0.059 0.000 0.997 180 D HN 0.281 nan 8.370 nan 0.000 0.486 181 I N 2.266 122.821 120.570 -0.025 0.000 2.312 181 I HA 0.178 4.349 4.170 0.001 0.000 0.290 181 I C -0.341 175.852 176.117 0.128 0.000 1.008 181 I CA -0.734 60.605 61.300 0.065 0.000 1.226 181 I CB 0.982 39.032 38.000 0.083 0.000 1.371 181 I HN -0.049 nan 8.210 nan 0.000 0.468 182 D N 5.339 125.804 120.400 0.108 0.000 2.458 182 D HA 0.232 4.872 4.640 0.001 0.000 0.243 182 D C 1.304 177.676 176.300 0.120 0.000 1.146 182 D CA 0.934 54.992 54.000 0.097 0.000 0.877 182 D CB 1.197 42.039 40.800 0.071 0.000 1.176 182 D HN 0.916 nan 8.370 nan 0.000 0.461 183 G N 2.440 111.301 108.800 0.102 0.000 2.179 183 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 183 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 183 G C 0.318 175.270 174.900 0.087 0.000 0.977 183 G CA -0.029 45.118 45.100 0.079 0.000 0.641 183 G HN 0.503 nan 8.290 nan 0.000 0.533 184 F N 2.223 122.187 119.950 0.023 0.000 2.538 184 F HA 0.579 5.107 4.527 0.001 0.000 0.371 184 F C 0.582 176.372 175.800 -0.017 0.000 1.087 184 F CA 0.120 58.128 58.000 0.013 0.000 1.250 184 F CB 0.546 39.548 39.000 0.003 0.000 1.110 184 F HN 0.056 nan 8.300 nan 0.000 0.570 185 K N 4.707 124.538 120.400 -0.948 0.000 2.427 185 K HA 0.150 4.470 4.320 0.001 0.000 0.252 185 K C -1.010 175.054 176.600 -0.894 0.000 0.931 185 K CA -1.105 54.811 56.287 -0.619 0.000 0.793 185 K CB 1.352 33.658 32.500 -0.322 0.000 1.211 185 K HN 0.563 nan 8.250 nan 0.000 0.426 186 H N 5.374 124.113 119.070 -0.552 0.000 3.107 186 H HA 0.003 4.560 4.556 0.001 0.000 0.301 186 H C -1.498 173.527 175.328 -0.506 0.000 0.981 186 H CA -0.953 54.781 56.048 -0.522 0.000 1.443 186 H CB 0.857 30.480 29.762 -0.231 0.000 1.479 186 H HN 0.444 nan 8.280 nan 0.000 0.564 187 P HA 0.021 nan 4.420 nan 0.000 0.233 187 P C 0.845 178.053 177.300 -0.152 0.000 1.167 187 P CA 1.226 64.105 63.100 -0.369 0.000 0.770 187 P CB 0.427 31.736 31.700 -0.652 0.000 0.837 188 G N 0.383 109.289 108.800 0.177 0.000 2.176 188 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 188 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 188 G C 0.061 175.076 174.900 0.191 0.000 0.979 188 G CA 0.485 45.666 45.100 0.134 0.000 0.641 188 G HN 0.767 nan 8.290 nan 0.000 0.530 189 H N -3.873 115.310 119.070 0.189 0.000 2.966 189 H HA 0.672 5.228 4.556 0.001 0.000 0.330 189 H C 0.651 176.087 175.328 0.180 0.000 1.292 189 H CA -0.368 55.758 56.048 0.130 0.000 1.127 189 H CB 1.224 31.011 29.762 0.040 0.000 1.863 189 H HN 0.563 nan 8.280 nan 0.000 0.543 190 G N -0.448 108.537 108.800 0.308 0.000 3.805 190 G HA2 0.080 4.041 3.960 0.001 0.000 0.290 190 G HA3 0.080 4.041 3.960 0.001 0.000 0.290 190 G C -0.676 174.355 174.900 0.219 0.000 1.077 190 G CA -0.119 45.096 45.100 0.191 0.000 0.852 190 G HN 0.665 nan 8.290 nan 0.000 0.531 191 D N 1.088 121.740 120.400 0.420 0.000 2.339 191 D HA 0.169 4.810 4.640 0.001 0.000 0.241 191 D C 1.132 177.517 176.300 0.142 0.000 1.183 191 D CA -0.340 53.787 54.000 0.212 0.000 0.859 191 D CB 1.068 41.860 40.800 -0.013 0.000 1.067 191 D HN 0.084 nan 8.370 nan 0.000 0.484 192 L N 2.864 124.121 121.223 0.057 0.000 2.653 192 L HA 0.052 4.392 4.340 0.001 0.000 0.232 192 L C 2.034 178.903 176.870 -0.003 0.000 1.169 192 L CA -0.212 54.521 54.840 -0.179 0.000 0.951 192 L CB -0.072 41.862 42.059 -0.209 0.000 1.181 192 L HN 0.231 nan 8.230 nan 0.000 0.460 193 S N 1.003 116.763 115.700 0.100 0.000 2.402 193 S HA -0.173 4.297 4.470 0.001 0.000 0.233 193 S C 2.171 176.846 174.600 0.126 0.000 1.030 193 S CA 1.515 59.792 58.200 0.130 0.000 1.003 193 S CB -0.306 62.964 63.200 0.117 0.000 0.813 193 S HN 0.679 nan 8.310 nan 0.000 0.477 194 G N 0.262 109.118 108.800 0.094 0.000 2.450 194 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 194 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 194 G C 0.970 176.039 174.900 0.281 0.000 1.130 194 G CA 0.693 45.881 45.100 0.146 0.000 0.760 194 G HN 0.472 nan 8.290 nan 0.000 0.557 195 W N 0.756 122.133 121.300 0.128 0.000 2.441 195 W HA 0.306 4.966 4.660 0.000 0.000 0.302 195 W C 2.871 179.427 176.519 0.060 0.000 1.191 195 W CA 0.261 57.651 57.345 0.076 0.000 1.327 195 W CB -1.174 28.401 29.460 0.191 0.000 1.128 195 W HN 0.282 nan 8.180 nan 0.000 0.522 196 A N 0.748 123.774 122.820 0.345 0.000 1.940 196 A HA -0.231 4.090 4.320 0.001 0.000 0.219 196 A C 1.979 179.671 177.584 0.180 0.000 1.176 196 A CA 1.997 54.177 52.037 0.238 0.000 0.631 196 A CB -0.729 18.388 19.000 0.196 0.000 0.814 196 A HN 0.309 nan 8.150 nan 0.000 0.446 197 K N -0.552 119.943 120.400 0.159 0.000 2.283 197 K HA -0.107 4.213 4.320 0.001 0.000 0.202 197 K C 1.690 178.352 176.600 0.103 0.000 1.048 197 K CA 1.275 57.635 56.287 0.122 0.000 0.948 197 K CB -0.087 32.475 32.500 0.104 0.000 0.742 197 K HN 0.632 nan 8.250 nan 0.000 0.458 198 Q N -0.655 119.202 119.800 0.096 0.000 2.360 198 Q HA 0.081 4.422 4.340 0.001 0.000 0.202 198 Q C 0.522 176.536 176.000 0.024 0.000 0.915 198 Q CA 0.385 56.210 55.803 0.037 0.000 0.943 198 Q CB 0.998 29.723 28.738 -0.023 0.000 1.064 198 Q HN 0.473 nan 8.270 nan 0.000 0.511 199 G N 0.338 109.184 108.800 0.077 0.000 2.138 199 G HA2 -0.190 3.771 3.960 0.001 0.000 0.193 199 G HA3 -0.190 3.771 3.960 0.001 0.000 0.193 199 G C -0.126 174.821 174.900 0.079 0.000 0.998 199 G CA -0.390 44.761 45.100 0.085 0.000 0.668 199 G HN 0.166 nan 8.290 nan 0.000 0.516 200 V N 1.800 121.774 119.914 0.100 0.000 2.334 200 V HA 0.538 4.658 4.120 0.001 0.000 0.267 200 V C 0.617 176.828 176.094 0.195 0.000 1.040 200 V CA -0.706 61.669 62.300 0.124 0.000 0.866 200 V CB 1.289 33.210 31.823 0.165 0.000 1.019 200 V HN 0.463 nan 8.190 nan 0.000 0.468 201 L N 7.471 128.792 121.223 0.163 0.000 2.369 201 L HA 0.355 4.695 4.340 0.001 0.000 0.279 201 L C -0.145 176.797 176.870 0.121 0.000 1.108 201 L CA 0.496 55.446 54.840 0.184 0.000 0.852 201 L CB 0.299 42.486 42.059 0.214 0.000 1.169 201 L HN 0.542 nan 8.230 nan 0.000 0.452 202 L N 6.923 128.221 121.223 0.125 0.000 2.407 202 L HA 0.324 4.665 4.340 0.001 0.000 0.261 202 L C -0.587 176.231 176.870 -0.087 0.000 1.108 202 L CA -0.391 54.505 54.840 0.094 0.000 0.995 202 L CB 0.623 42.787 42.059 0.175 0.000 1.349 202 L HN 0.513 nan 8.230 nan 0.000 0.423 203 L N 2.720 123.837 121.223 -0.177 0.000 2.257 203 L HA 0.364 4.704 4.340 0.001 0.000 0.290 203 L C 0.012 176.684 176.870 -0.329 0.000 1.044 203 L CA 0.135 54.732 54.840 -0.406 0.000 0.810 203 L CB 0.915 42.717 42.059 -0.428 0.000 1.193 203 L HN 0.371 nan 8.230 nan 0.000 0.425 204 N N 2.965 121.423 118.700 -0.403 0.000 2.530 204 N HA 0.351 5.091 4.740 0.001 0.000 0.277 204 N C 0.866 176.225 175.510 -0.252 0.000 1.168 204 N CA 0.306 53.157 53.050 -0.331 0.000 0.979 204 N CB 1.463 39.726 38.487 -0.372 0.000 1.141 204 N HN 0.828 nan 8.380 nan 0.000 0.459 205 A N 1.851 124.595 122.820 -0.127 0.000 1.968 205 A HA 0.043 4.364 4.320 0.001 0.000 0.217 205 A C 0.543 178.156 177.584 0.048 0.000 1.169 205 A CA 0.874 52.929 52.037 0.030 0.000 0.638 205 A CB 0.242 19.391 19.000 0.249 0.000 0.812 205 A HN 0.408 nan 8.150 nan 0.000 0.446 206 V N 0.730 120.604 119.914 -0.066 0.000 2.448 206 V HA 0.266 4.386 4.120 0.001 0.000 0.295 206 V C 0.712 176.558 176.094 -0.413 0.000 1.025 206 V CA -0.369 61.886 62.300 -0.074 0.000 0.859 206 V CB 1.587 33.432 31.823 0.036 0.000 0.988 206 V HN 0.444 nan 8.190 nan 0.000 0.431 207 L N 3.434 124.041 121.223 -1.027 0.000 2.529 207 L HA 0.176 4.517 4.340 0.001 0.000 0.223 207 L C 0.972 177.421 176.870 -0.700 0.000 1.113 207 L CA 0.527 54.732 54.840 -1.057 0.000 0.861 207 L CB 0.005 41.160 42.059 -1.507 0.000 1.012 207 L HN 0.854 nan 8.230 nan 0.000 0.461 208 T N -3.218 111.091 114.554 -0.410 0.000 2.865 208 T HA 0.690 5.040 4.350 0.001 0.000 0.294 208 T C -0.797 173.948 174.700 0.074 0.000 1.119 208 T CA -0.768 61.359 62.100 0.046 0.000 1.007 208 T CB 2.843 71.990 68.868 0.465 0.000 1.225 208 T HN -0.211 nan 8.240 nan 0.000 0.515 209 V N -0.000 119.841 119.914 -0.122 0.000 3.000 209 V HA 0.606 4.727 4.120 0.001 0.000 0.300 209 V C -0.937 174.850 176.094 -0.513 0.000 1.251 209 V CA -1.062 61.004 62.300 -0.390 0.000 0.972 209 V CB 2.212 33.970 31.823 -0.110 0.000 1.065 209 V HN 1.162 nan 8.190 nan 0.000 0.431 210 R N 4.053 124.156 120.500 -0.663 0.000 2.438 210 R HA 0.681 5.022 4.340 0.001 0.000 0.287 210 R C 0.342 176.472 176.300 -0.283 0.000 1.077 210 R CA 0.389 56.234 56.100 -0.425 0.000 1.034 210 R CB 1.202 31.296 30.300 -0.344 0.000 0.993 210 R HN 1.167 nan 8.270 nan 0.000 0.459 211 A N 3.874 126.476 122.820 -0.363 0.000 2.584 211 A HA -0.026 4.294 4.320 0.001 0.000 0.239 211 A C 0.151 177.641 177.584 -0.158 0.000 1.043 211 A CA 0.594 52.426 52.037 -0.342 0.000 0.756 211 A CB -0.161 18.533 19.000 -0.509 0.000 0.963 211 A HN 1.132 nan 8.150 nan 0.000 0.511 212 H N -0.072 119.102 119.070 0.174 0.000 3.395 212 H HA -0.160 4.396 4.556 0.000 0.000 0.222 212 H C -0.237 174.935 175.328 -0.259 0.000 1.099 212 H CA 1.767 57.851 56.048 0.061 0.000 1.182 212 H CB -1.630 28.168 29.762 0.060 0.000 1.188 212 H HN 0.890 nan 8.280 nan 0.000 0.317 213 Q N 0.139 119.810 119.800 -0.216 0.000 2.674 213 Q HA 0.650 4.991 4.340 0.001 0.000 0.249 213 Q C 0.013 175.845 176.000 -0.281 0.000 1.011 213 Q CA 0.046 55.698 55.803 -0.252 0.000 0.734 213 Q CB 1.816 30.469 28.738 -0.143 0.000 1.201 213 Q HN 0.417 nan 8.270 nan 0.000 0.498 214 A N 2.343 124.916 122.820 -0.412 0.000 2.540 214 A HA 0.033 4.354 4.320 0.001 0.000 0.239 214 A C 0.653 178.180 177.584 -0.096 0.000 1.061 214 A CA 0.158 52.088 52.037 -0.178 0.000 0.758 214 A CB 0.058 18.996 19.000 -0.104 0.000 0.991 214 A HN 0.921 nan 8.150 nan 0.000 0.502 215 N N 0.197 118.863 118.700 -0.056 0.000 2.828 215 N HA -0.231 4.510 4.740 0.001 0.000 0.248 215 N C 1.167 176.690 175.510 0.022 0.000 1.044 215 N CA 1.515 54.551 53.050 -0.022 0.000 0.851 215 N CB -1.768 36.700 38.487 -0.031 0.000 1.136 215 N HN 1.056 nan 8.380 nan 0.000 0.572 216 S N -1.177 114.521 115.700 -0.003 0.000 2.442 216 S HA -0.099 4.372 4.470 0.001 0.000 0.236 216 S C 1.055 175.841 174.600 0.310 0.000 1.007 216 S CA 0.925 59.164 58.200 0.065 0.000 0.965 216 S CB -0.284 62.887 63.200 -0.049 0.000 0.773 216 S HN 0.649 nan 8.310 nan 0.000 0.504 217 H N 1.316 120.475 119.070 0.147 0.000 2.528 217 H HA 0.271 4.828 4.556 0.000 0.000 0.282 217 H C 0.266 175.697 175.328 0.172 0.000 1.097 217 H CA -0.710 55.489 56.048 0.251 0.000 1.121 217 H CB 0.373 30.382 29.762 0.411 0.000 1.590 217 H HN 0.555 nan 8.280 nan 0.000 0.553 218 K N 0.725 121.245 120.400 0.200 0.000 2.168 218 K HA 0.031 4.352 4.320 0.001 0.000 0.258 218 K C -0.357 176.283 176.600 0.067 0.000 1.010 218 K CA -0.405 55.968 56.287 0.143 0.000 0.929 218 K CB 0.712 33.268 32.500 0.094 0.000 0.998 218 K HN -0.031 nan 8.250 nan 0.000 0.479 219 D N 0.730 121.174 120.400 0.073 0.000 2.708 219 D HA -0.153 4.488 4.640 0.001 0.000 0.236 219 D C -0.096 176.151 176.300 -0.088 0.000 1.146 219 D CA 0.551 54.558 54.000 0.011 0.000 0.662 219 D CB -0.381 40.421 40.800 0.002 0.000 1.059 219 D HN 0.604 nan 8.370 nan 0.000 0.428 220 R N -1.038 119.393 120.500 -0.114 0.000 2.531 220 R HA 0.361 4.702 4.340 0.001 0.000 0.316 220 R C 1.717 177.895 176.300 -0.202 0.000 0.955 220 R CA 0.770 56.679 56.100 -0.318 0.000 1.120 220 R CB 1.253 31.159 30.300 -0.657 0.000 1.361 220 R HN 0.353 nan 8.270 nan 0.000 0.534 221 G N -0.460 108.324 108.800 -0.027 0.000 2.480 221 G HA2 -0.222 3.738 3.960 0.001 0.000 0.193 221 G HA3 -0.222 3.738 3.960 0.001 0.000 0.193 221 G C 0.847 175.909 174.900 0.270 0.000 1.004 221 G CA -0.132 45.040 45.100 0.121 0.000 0.696 221 G HN 0.283 nan 8.290 nan 0.000 0.478 222 W N 1.379 122.825 121.300 0.244 0.000 2.338 222 W HA 0.129 4.789 4.660 0.000 0.000 0.304 222 W C 2.465 179.172 176.519 0.314 0.000 1.212 222 W CA 1.426 58.965 57.345 0.323 0.000 1.264 222 W CB 0.029 29.628 29.460 0.232 0.000 1.142 222 W HN 0.367 nan 8.180 nan 0.000 0.512 223 E N -0.586 119.876 120.200 0.437 0.000 2.118 223 E HA -0.195 4.155 4.350 0.001 0.000 0.195 223 E C 1.961 178.682 176.600 0.202 0.000 0.992 223 E CA 2.221 58.789 56.400 0.281 0.000 0.804 223 E CB -0.779 29.039 29.700 0.196 0.000 0.741 223 E HN 0.113 nan 8.360 nan 0.000 0.458 224 T N 0.308 114.946 114.554 0.140 0.000 2.777 224 T HA -0.114 4.237 4.350 0.001 0.000 0.266 224 T C 1.452 176.244 174.700 0.153 0.000 1.040 224 T CA 0.956 63.021 62.100 -0.058 0.000 1.141 224 T CB -0.365 68.164 68.868 -0.566 0.000 0.868 224 T HN 0.155 nan 8.240 nan 0.000 0.444 225 F N 2.653 122.822 119.950 0.365 0.000 2.134 225 F HA -0.142 4.385 4.527 0.000 0.000 0.299 225 F C 2.592 178.647 175.800 0.426 0.000 1.097 225 F CA 1.729 60.083 58.000 0.589 0.000 1.264 225 F CB -0.831 38.726 39.000 0.929 0.000 1.001 225 F HN 0.215 nan 8.300 nan 0.000 0.479 226 T N -3.027 111.710 114.554 0.305 0.000 2.951 226 T HA -0.110 4.241 4.350 0.001 0.000 0.268 226 T C 1.623 176.331 174.700 0.013 0.000 1.073 226 T CA 1.177 63.306 62.100 0.048 0.000 1.134 226 T CB -0.513 68.394 68.868 0.065 0.000 0.884 226 T HN 0.153 nan 8.240 nan 0.000 0.479 227 D N 1.982 122.414 120.400 0.054 0.000 2.144 227 D HA 0.076 4.716 4.640 0.001 0.000 0.200 227 D C 2.443 178.754 176.300 0.018 0.000 0.978 227 D CA 1.340 55.352 54.000 0.019 0.000 0.833 227 D CB -0.576 40.226 40.800 0.003 0.000 0.961 227 D HN 0.541 nan 8.370 nan 0.000 0.470 228 A N 0.478 123.309 122.820 0.018 0.000 1.933 228 A HA -0.148 4.172 4.320 0.001 0.000 0.218 228 A C 2.515 180.132 177.584 0.055 0.000 1.175 228 A CA 1.254 53.310 52.037 0.032 0.000 0.628 228 A CB -0.700 18.318 19.000 0.030 0.000 0.814 228 A HN 0.151 nan 8.150 nan 0.000 0.444 229 V N 0.175 120.080 119.914 -0.015 0.000 2.295 229 V HA -0.271 3.850 4.120 0.001 0.000 0.246 229 V C 2.423 178.634 176.094 0.195 0.000 1.049 229 V CA 2.072 64.432 62.300 0.100 0.000 1.024 229 V CB -0.685 31.164 31.823 0.044 0.000 0.648 229 V HN 0.580 nan 8.190 nan 0.000 0.447 230 I N -0.415 120.229 120.570 0.124 0.000 2.226 230 I HA -0.261 3.909 4.170 0.001 0.000 0.245 230 I C 2.551 178.727 176.117 0.099 0.000 1.100 230 I CA 1.650 63.035 61.300 0.141 0.000 1.374 230 I CB -0.421 37.612 38.000 0.055 0.000 1.057 230 I HN 0.276 nan 8.210 nan 0.000 0.413 231 K N -0.265 120.179 120.400 0.072 0.000 2.057 231 K HA -0.246 4.075 4.320 0.001 0.000 0.207 231 K C 1.940 178.587 176.600 0.078 0.000 1.049 231 K CA 1.858 58.170 56.287 0.041 0.000 0.931 231 K CB -0.355 32.166 32.500 0.035 0.000 0.714 231 K HN 0.341 nan 8.250 nan 0.000 0.440 232 W N 1.862 123.163 121.300 0.000 0.000 2.335 232 W HA -0.185 4.475 4.660 0.000 0.000 0.311 232 W C 1.545 178.071 176.519 0.012 0.000 1.213 232 W CA 1.386 58.733 57.345 0.003 0.000 1.274 232 W CB -0.197 29.265 29.460 0.003 0.000 1.148 232 W HN -0.065 nan 8.180 nan 0.000 0.498 233 L N -0.286 121.142 121.223 0.342 0.000 2.046 233 L HA -0.254 4.087 4.340 0.001 0.000 0.208 233 L C 2.796 179.654 176.870 -0.019 0.000 1.077 233 L CA 1.654 56.616 54.840 0.203 0.000 0.747 233 L CB -1.373 40.852 42.059 0.276 0.000 0.896 233 L HN -0.012 nan 8.230 nan 0.000 0.432 234 S N -0.406 115.270 115.700 -0.040 0.000 2.359 234 S HA -0.156 4.315 4.470 0.001 0.000 0.224 234 S C 1.911 176.588 174.600 0.128 0.000 1.035 234 S CA 1.576 59.762 58.200 -0.022 0.000 1.018 234 S CB -0.115 63.031 63.200 -0.091 0.000 0.876 234 S HN 0.185 nan 8.310 nan 0.000 0.448 235 V N 2.488 122.357 119.914 -0.076 0.000 2.407 235 V HA -0.032 4.089 4.120 0.001 0.000 0.245 235 V C 2.093 178.032 176.094 -0.258 0.000 1.041 235 V CA 1.656 63.865 62.300 -0.152 0.000 1.040 235 V CB -0.593 31.115 31.823 -0.192 0.000 0.671 235 V HN 0.529 nan 8.190 nan 0.000 0.455 236 N N -0.503 117.888 118.700 -0.514 0.000 2.424 236 N HA 0.056 4.796 4.740 0.001 0.000 0.178 236 N C 0.847 176.120 175.510 -0.396 0.000 1.060 236 N CA 0.329 52.985 53.050 -0.656 0.000 0.901 236 N CB 0.380 37.967 38.487 -1.501 0.000 0.979 236 N HN 0.338 nan 8.380 nan 0.000 0.451 237 R N 0.812 121.200 120.500 -0.187 0.000 2.893 237 R HA 0.450 4.791 4.340 0.001 0.000 0.245 237 R C -0.257 176.126 176.300 0.138 0.000 1.192 237 R CA -0.441 55.678 56.100 0.033 0.000 1.077 237 R CB 1.095 31.479 30.300 0.141 0.000 1.253 237 R HN 0.082 nan 8.270 nan 0.000 0.505 238 E N -1.438 118.812 120.200 0.083 0.000 2.335 238 E HA 0.373 4.723 4.350 0.001 0.000 0.280 238 E C -0.397 176.164 176.600 -0.065 0.000 0.918 238 E CA -0.015 56.279 56.400 -0.177 0.000 0.765 238 E CB 1.426 31.020 29.700 -0.177 0.000 1.218 238 E HN 0.682 nan 8.360 nan 0.000 0.425 239 G N 1.964 110.657 108.800 -0.179 0.000 2.147 239 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 239 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 239 G C 0.000 174.986 174.900 0.143 0.000 1.005 239 G CA 0.225 45.288 45.100 -0.063 0.000 0.713 239 G HN 0.416 nan 8.290 nan 0.000 0.515 240 V N 0.371 120.486 119.914 0.334 0.000 2.649 240 V HA 0.464 4.584 4.120 0.001 0.000 0.292 240 V C 0.960 177.120 176.094 0.110 0.000 1.055 240 V CA -0.523 61.854 62.300 0.129 0.000 1.023 240 V CB 1.832 33.602 31.823 -0.089 0.000 0.992 240 V HN 0.238 nan 8.190 nan 0.000 0.480 241 V N 5.582 125.487 119.914 -0.015 0.000 2.383 241 V HA 0.405 4.526 4.120 0.001 0.000 0.275 241 V C -0.474 175.528 176.094 -0.154 0.000 1.036 241 V CA -0.301 62.036 62.300 0.063 0.000 0.889 241 V CB 0.862 32.729 31.823 0.073 0.000 0.985 241 V HN 0.611 nan 8.190 nan 0.000 0.459 242 F N 5.223 125.163 119.950 -0.015 0.000 2.411 242 F HA 0.558 5.086 4.527 0.002 0.000 0.352 242 F C 0.122 175.836 175.800 -0.143 0.000 1.123 242 F CA -0.681 57.273 58.000 -0.076 0.000 1.044 242 F CB 1.336 40.293 39.000 -0.072 0.000 1.135 242 F HN 0.214 nan 8.300 nan 0.000 0.461 243 L N 5.671 126.830 121.223 -0.107 0.000 2.264 243 L HA 0.430 4.770 4.340 0.001 0.000 0.287 243 L C -0.772 175.842 176.870 -0.427 0.000 1.039 243 L CA -0.386 54.275 54.840 -0.298 0.000 0.829 243 L CB 0.667 42.456 42.059 -0.449 0.000 1.211 243 L HN 0.495 nan 8.230 nan 0.000 0.427 244 L N 3.339 124.502 121.223 -0.101 0.000 2.262 244 L HA 0.394 4.735 4.340 0.001 0.000 0.288 244 L C -0.945 176.158 176.870 0.389 0.000 1.035 244 L CA -0.392 54.502 54.840 0.090 0.000 0.820 244 L CB 0.818 43.033 42.059 0.261 0.000 1.204 244 L HN 0.508 nan 8.230 nan 0.000 0.424 245 W N 3.221 124.673 121.300 0.254 0.000 2.417 245 W HA 0.666 5.326 4.660 0.000 0.000 0.315 245 W C 0.622 177.175 176.519 0.056 0.000 1.045 245 W CA -0.967 56.481 57.345 0.172 0.000 1.221 245 W CB 1.311 30.782 29.460 0.018 0.000 1.309 245 W HN 0.675 nan 8.180 nan 0.000 0.453 246 G N 1.264 110.138 108.800 0.122 0.000 2.675 246 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 246 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 246 G C 0.628 175.196 174.900 -0.554 0.000 1.215 246 G CA -0.378 44.703 45.100 -0.032 0.000 0.777 246 G HN 0.332 nan 8.290 nan 0.000 0.638 247 S N 0.071 115.600 115.700 -0.285 0.000 2.370 247 S HA -0.187 4.284 4.470 0.001 0.000 0.226 247 S C 1.852 176.430 174.600 -0.037 0.000 1.033 247 S CA 2.339 60.441 58.200 -0.163 0.000 1.011 247 S CB -0.368 62.849 63.200 0.028 0.000 0.852 247 S HN 0.777 nan 8.310 nan 0.000 0.457 248 Y N 2.197 122.456 120.300 -0.068 0.000 2.128 248 Y HA -0.189 4.362 4.550 0.001 0.000 0.284 248 Y C 2.421 178.323 175.900 0.003 0.000 1.154 248 Y CA 1.205 59.297 58.100 -0.013 0.000 1.149 248 Y CB -0.736 37.724 38.460 0.001 0.000 0.976 248 Y HN 0.222 nan 8.280 nan 0.000 0.505 249 A N -0.735 122.214 122.820 0.215 0.000 1.969 249 A HA -0.176 4.144 4.320 0.001 0.000 0.218 249 A C 1.887 179.558 177.584 0.144 0.000 1.169 249 A CA 1.729 53.870 52.037 0.174 0.000 0.635 249 A CB -1.180 17.938 19.000 0.196 0.000 0.810 249 A HN 0.771 nan 8.150 nan 0.000 0.445 250 H N -0.186 118.934 119.070 0.083 0.000 2.321 250 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 250 H C 2.113 177.425 175.328 -0.027 0.000 1.087 250 H CA 1.489 57.560 56.048 0.039 0.000 1.319 250 H CB -0.002 29.799 29.762 0.064 0.000 1.379 250 H HN 0.452 nan 8.280 nan 0.000 0.501 251 K N 0.948 121.383 120.400 0.058 0.000 2.026 251 K HA -0.137 4.183 4.320 0.001 0.000 0.208 251 K C 2.205 178.741 176.600 -0.106 0.000 1.048 251 K CA 1.006 57.261 56.287 -0.053 0.000 0.929 251 K CB -0.029 32.393 32.500 -0.130 0.000 0.713 251 K HN 0.134 nan 8.250 nan 0.000 0.439 252 K N 0.598 120.902 120.400 -0.160 0.000 2.147 252 K HA -0.114 4.206 4.320 0.001 0.000 0.205 252 K C 1.891 178.439 176.600 -0.087 0.000 1.049 252 K CA 1.438 57.641 56.287 -0.140 0.000 0.936 252 K CB -0.149 32.279 32.500 -0.121 0.000 0.722 252 K HN 0.262 nan 8.250 nan 0.000 0.446 253 G N -0.398 108.366 108.800 -0.060 0.000 2.848 253 G HA2 -0.036 3.924 3.960 0.001 0.000 0.208 253 G HA3 -0.036 3.924 3.960 0.001 0.000 0.208 253 G C 1.261 176.081 174.900 -0.134 0.000 1.152 253 G CA 0.484 45.517 45.100 -0.111 0.000 0.789 253 G HN 0.355 nan 8.290 nan 0.000 0.531 254 A N 1.036 123.800 122.820 -0.093 0.000 2.019 254 A HA -0.062 4.258 4.320 0.001 0.000 0.219 254 A C 2.624 180.146 177.584 -0.105 0.000 1.164 254 A CA 2.329 54.315 52.037 -0.086 0.000 0.644 254 A CB -0.802 18.160 19.000 -0.064 0.000 0.805 254 A HN 0.491 nan 8.150 nan 0.000 0.449 255 T N -1.539 112.945 114.554 -0.117 0.000 2.962 255 T HA 0.106 4.457 4.350 0.001 0.000 0.270 255 T C 0.805 175.414 174.700 -0.152 0.000 1.088 255 T CA 0.368 62.400 62.100 -0.114 0.000 1.127 255 T CB -0.740 68.069 68.868 -0.098 0.000 0.883 255 T HN 0.333 nan 8.240 nan 0.000 0.493 256 I N 3.011 123.438 120.570 -0.238 0.000 2.683 256 I HA 0.038 4.208 4.170 0.001 0.000 0.286 256 I C 0.455 176.467 176.117 -0.176 0.000 1.175 256 I CA -0.131 60.972 61.300 -0.329 0.000 1.429 256 I CB 0.218 37.838 38.000 -0.632 0.000 1.371 256 I HN 0.137 nan 8.210 nan 0.000 0.569 257 D N 7.357 127.710 120.400 -0.079 0.000 2.359 257 D HA 0.008 4.648 4.640 0.001 0.000 0.250 257 D C 1.183 177.468 176.300 -0.024 0.000 1.264 257 D CA -0.143 53.839 54.000 -0.031 0.000 0.911 257 D CB 0.655 41.454 40.800 -0.002 0.000 1.056 257 D HN 0.321 nan 8.370 nan 0.000 0.499 258 R N 3.267 123.735 120.500 -0.053 0.000 2.241 258 R HA -0.133 4.207 4.340 0.001 0.000 0.224 258 R C 1.685 177.950 176.300 -0.058 0.000 1.101 258 R CA 0.473 56.546 56.100 -0.045 0.000 0.995 258 R CB -0.121 30.154 30.300 -0.041 0.000 0.870 258 R HN 0.487 nan 8.270 nan 0.000 0.463 259 K N 0.867 121.221 120.400 -0.075 0.000 2.305 259 K HA -0.013 4.307 4.320 0.001 0.000 0.199 259 K C 1.485 177.989 176.600 -0.160 0.000 1.047 259 K CA 0.715 56.947 56.287 -0.093 0.000 0.976 259 K CB 0.299 32.752 32.500 -0.078 0.000 0.765 259 K HN 0.035 nan 8.250 nan 0.000 0.474 260 R N -0.970 119.388 120.500 -0.237 0.000 2.307 260 R HA 0.168 4.508 4.340 0.001 0.000 0.200 260 R C 0.272 176.096 176.300 -0.793 0.000 0.893 260 R CA 0.046 55.859 56.100 -0.479 0.000 1.042 260 R CB 0.507 30.481 30.300 -0.543 0.000 1.059 260 R HN 0.161 nan 8.270 nan 0.000 0.530 261 H N -0.750 118.213 119.070 -0.178 0.000 2.908 261 H HA 0.358 4.914 4.556 0.000 0.000 0.350 261 H C -0.576 174.597 175.328 -0.258 0.000 1.217 261 H CA -0.738 55.185 56.048 -0.207 0.000 1.168 261 H CB 1.395 31.217 29.762 0.101 0.000 1.891 261 H HN -0.017 nan 8.280 nan 0.000 0.566 262 H N 0.565 119.796 119.070 0.268 0.000 2.476 262 H HA 0.358 4.915 4.556 0.001 0.000 0.328 262 H C -0.499 174.930 175.328 0.168 0.000 1.073 262 H CA -0.534 55.599 56.048 0.142 0.000 1.229 262 H CB 1.666 31.479 29.762 0.084 0.000 1.432 262 H HN 0.101 nan 8.280 nan 0.000 0.477 263 V N 5.591 125.611 119.914 0.177 0.000 2.444 263 V HA 0.283 4.404 4.120 0.001 0.000 0.294 263 V C -0.018 176.075 176.094 -0.002 0.000 1.022 263 V CA -0.632 61.722 62.300 0.091 0.000 0.850 263 V CB 1.897 33.726 31.823 0.010 0.000 0.992 263 V HN 0.517 nan 8.190 nan 0.000 0.426 264 L N 5.119 126.293 121.223 -0.083 0.000 2.341 264 L HA 0.635 4.975 4.340 0.001 0.000 0.278 264 L C -0.315 176.490 176.870 -0.107 0.000 1.005 264 L CA -0.419 54.274 54.840 -0.246 0.000 0.818 264 L CB 1.959 43.613 42.059 -0.674 0.000 1.259 264 L HN 0.608 nan 8.230 nan 0.000 0.418 265 Q N 2.106 121.943 119.800 0.062 0.000 2.387 265 Q HA 0.896 5.237 4.340 0.001 0.000 0.273 265 Q C -1.024 175.231 176.000 0.424 0.000 1.089 265 Q CA -0.756 55.177 55.803 0.216 0.000 0.824 265 Q CB 3.181 31.793 28.738 -0.209 0.000 1.367 265 Q HN 0.759 nan 8.270 nan 0.000 0.443 266 A N 0.397 123.566 122.820 0.582 0.000 2.586 266 A HA 0.647 4.968 4.320 0.001 0.000 0.290 266 A C -0.773 177.092 177.584 0.467 0.000 1.086 266 A CA -0.673 51.586 52.037 0.369 0.000 0.665 266 A CB 0.457 19.479 19.000 0.035 0.000 1.279 266 A HN 0.564 nan 8.150 nan 0.000 0.423 267 V N -0.921 119.164 119.914 0.285 0.000 3.319 267 V HA 0.367 4.487 4.120 0.001 0.000 0.303 267 V C 0.831 177.053 176.094 0.213 0.000 1.094 267 V CA -0.423 62.025 62.300 0.247 0.000 1.106 267 V CB 0.206 32.130 31.823 0.169 0.000 1.099 267 V HN 0.964 nan 8.190 nan 0.000 0.476 268 H N 3.562 122.670 119.070 0.065 0.000 2.815 268 H HA 0.215 4.771 4.556 0.001 0.000 0.350 268 H C -1.767 173.379 175.328 -0.304 0.000 1.080 268 H CA -1.205 54.828 56.048 -0.026 0.000 1.433 268 H CB 1.923 31.703 29.762 0.030 0.000 1.432 268 H HN 0.534 nan 8.280 nan 0.000 0.592 269 P HA -0.092 nan 4.420 nan 0.000 0.237 269 P C 0.540 177.630 177.300 -0.351 0.000 1.178 269 P CA 0.247 62.642 63.100 -1.176 0.000 0.766 269 P CB 0.110 30.668 31.700 -1.904 0.000 0.876 270 S N 1.293 117.093 115.700 0.167 0.000 2.558 270 S HA 0.055 4.525 4.470 0.001 0.000 0.288 270 S C -1.279 173.341 174.600 0.034 0.000 1.318 270 S CA -0.793 57.490 58.200 0.139 0.000 1.056 270 S CB 0.175 63.441 63.200 0.110 0.000 0.853 270 S HN -0.081 nan 8.310 nan 0.000 0.505 271 P HA -0.082 nan 4.420 nan 0.000 0.218 271 P C 1.189 178.557 177.300 0.113 0.000 1.146 271 P CA 1.098 64.248 63.100 0.083 0.000 0.813 271 P CB 0.002 31.752 31.700 0.083 0.000 0.778 272 L N -1.290 119.975 121.223 0.070 0.000 2.265 272 L HA -0.122 4.218 4.340 0.001 0.000 0.215 272 L C 1.830 178.745 176.870 0.074 0.000 1.117 272 L CA 1.890 56.766 54.840 0.060 0.000 0.782 272 L CB -0.594 41.480 42.059 0.025 0.000 0.914 272 L HN 0.184 nan 8.230 nan 0.000 0.441 273 S N -2.884 112.863 115.700 0.078 0.000 2.648 273 S HA 0.233 4.703 4.470 0.001 0.000 0.270 273 S C 1.842 176.487 174.600 0.076 0.000 1.080 273 S CA 0.218 58.469 58.200 0.085 0.000 1.159 273 S CB 0.274 63.525 63.200 0.084 0.000 1.091 273 S HN 0.131 nan 8.310 nan 0.000 0.605 274 A N 2.577 125.406 122.820 0.016 0.000 1.958 274 A HA -0.217 4.103 4.320 0.001 0.000 0.221 274 A C 1.894 179.418 177.584 -0.100 0.000 1.178 274 A CA 1.906 53.902 52.037 -0.068 0.000 0.642 274 A CB -1.246 17.628 19.000 -0.210 0.000 0.816 274 A HN 0.743 nan 8.150 nan 0.000 0.453 275 H N -1.063 118.036 119.070 0.048 0.000 2.556 275 H HA 0.075 4.631 4.556 0.000 0.000 0.268 275 H C 0.938 176.283 175.328 0.027 0.000 0.996 275 H CA 0.713 56.781 56.048 0.033 0.000 1.157 275 H CB 0.073 29.849 29.762 0.023 0.000 1.355 275 H HN 0.485 nan 8.280 nan 0.000 0.597 276 R N 0.135 120.704 120.500 0.115 0.000 2.480 276 R HA 0.163 4.503 4.340 0.001 0.000 0.277 276 R C 0.780 177.114 176.300 0.057 0.000 1.008 276 R CA 0.365 56.515 56.100 0.084 0.000 1.090 276 R CB 0.858 31.209 30.300 0.084 0.000 1.234 276 R HN 0.381 nan 8.270 nan 0.000 0.549 277 G N 0.021 108.838 108.800 0.028 0.000 3.110 277 G HA2 -0.275 3.686 3.960 0.001 0.000 0.205 277 G HA3 -0.275 3.686 3.960 0.001 0.000 0.205 277 G C 0.461 175.306 174.900 -0.091 0.000 1.019 277 G CA -0.393 44.698 45.100 -0.014 0.000 0.826 277 G HN 0.279 nan 8.290 nan 0.000 0.481 278 F N 2.031 121.858 119.950 -0.205 0.000 2.084 278 F HA 0.401 4.928 4.527 0.000 0.000 0.296 278 F C 1.231 176.819 175.800 -0.352 0.000 1.111 278 F CA 0.864 58.650 58.000 -0.357 0.000 1.224 278 F CB -0.114 38.638 39.000 -0.415 0.000 0.991 278 F HN 0.028 nan 8.300 nan 0.000 0.471 279 L N 1.055 122.147 121.223 -0.217 0.000 2.500 279 L HA 0.219 4.560 4.340 0.001 0.000 0.272 279 L C 1.242 177.953 176.870 -0.264 0.000 1.149 279 L CA 0.633 55.317 54.840 -0.259 0.000 0.897 279 L CB -0.183 41.781 42.059 -0.157 0.000 1.178 279 L HN 0.594 nan 8.230 nan 0.000 0.473 280 G N 1.605 110.215 108.800 -0.316 0.000 2.195 280 G HA2 -0.299 3.661 3.960 0.001 0.000 0.224 280 G HA3 -0.299 3.661 3.960 0.001 0.000 0.224 280 G C 0.896 175.626 174.900 -0.284 0.000 0.990 280 G CA 0.166 45.127 45.100 -0.231 0.000 0.639 280 G HN 0.842 nan 8.290 nan 0.000 0.514 281 C N 0.491 119.505 119.300 -0.476 0.000 2.432 281 C HA 0.412 4.872 4.460 0.001 0.000 0.282 281 C C 1.804 176.585 174.990 -0.349 0.000 1.388 281 C CA 1.124 59.845 59.018 -0.495 0.000 1.777 281 C CB -0.923 26.252 27.740 -0.941 0.000 1.882 281 C HN 0.724 nan 8.230 nan 0.000 0.520 282 K N 0.081 120.264 120.400 -0.362 0.000 3.071 282 K HA -0.283 4.038 4.320 0.001 0.000 0.262 282 K C 0.437 176.933 176.600 -0.173 0.000 0.977 282 K CA 0.975 57.135 56.287 -0.212 0.000 0.721 282 K CB -2.081 30.349 32.500 -0.116 0.000 1.293 282 K HN 0.799 nan 8.250 nan 0.000 0.475 283 H N -1.152 117.602 119.070 -0.527 0.000 2.457 283 H HA -0.106 4.450 4.556 0.000 0.000 0.294 283 H C 1.661 176.624 175.328 -0.609 0.000 1.064 283 H CA 1.245 56.971 56.048 -0.537 0.000 1.330 283 H CB -0.020 29.417 29.762 -0.542 0.000 1.395 283 H HN 0.288 nan 8.280 nan 0.000 0.541 284 F N 0.604 120.383 119.950 -0.285 0.000 2.163 284 F HA -0.186 4.341 4.527 0.001 0.000 0.297 284 F C 2.894 178.578 175.800 -0.194 0.000 1.094 284 F CA 1.134 58.772 58.000 -0.603 0.000 1.290 284 F CB -0.556 37.730 39.000 -1.190 0.000 1.017 284 F HN 0.136 nan 8.300 nan 0.000 0.483 285 S N 0.016 115.724 115.700 0.013 0.000 2.395 285 S HA -0.110 4.361 4.470 0.001 0.000 0.225 285 S C 1.849 176.474 174.600 0.042 0.000 1.027 285 S CA 0.666 58.906 58.200 0.066 0.000 0.965 285 S CB -0.498 62.721 63.200 0.031 0.000 0.812 285 S HN 0.338 nan 8.310 nan 0.000 0.482 286 K N 1.712 122.104 120.400 -0.014 0.000 2.097 286 K HA 0.104 4.425 4.320 0.001 0.000 0.206 286 K C 2.539 179.122 176.600 -0.030 0.000 1.049 286 K CA 1.115 57.380 56.287 -0.036 0.000 0.933 286 K CB -0.534 31.927 32.500 -0.066 0.000 0.717 286 K HN 0.484 nan 8.250 nan 0.000 0.442 287 A N 2.092 124.912 122.820 -0.001 0.000 1.877 287 A HA -0.201 4.120 4.320 0.001 0.000 0.216 287 A C 1.822 179.467 177.584 0.103 0.000 1.186 287 A CA 1.701 53.773 52.037 0.058 0.000 0.620 287 A CB -0.493 18.605 19.000 0.164 0.000 0.822 287 A HN 0.224 nan 8.150 nan 0.000 0.443 288 N N 0.102 118.908 118.700 0.176 0.000 2.244 288 N HA -0.092 4.648 4.740 0.001 0.000 0.183 288 N C 1.787 177.331 175.510 0.058 0.000 1.016 288 N CA 1.312 54.444 53.050 0.138 0.000 0.866 288 N CB -0.699 37.907 38.487 0.198 0.000 0.980 288 N HN 0.491 nan 8.380 nan 0.000 0.430 289 G N 0.998 109.817 108.800 0.031 0.000 2.402 289 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 289 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 289 G C 1.672 176.543 174.900 -0.049 0.000 1.162 289 G CA 0.307 45.402 45.100 -0.008 0.000 0.777 289 G HN 0.233 nan 8.290 nan 0.000 0.539 290 L N -0.091 121.078 121.223 -0.090 0.000 2.093 290 L HA 0.029 4.370 4.340 0.001 0.000 0.208 290 L C 2.886 179.710 176.870 -0.077 0.000 1.085 290 L CA 0.447 55.167 54.840 -0.201 0.000 0.755 290 L CB -0.340 41.524 42.059 -0.325 0.000 0.904 290 L HN 0.178 nan 8.230 nan 0.000 0.435 291 L N -0.374 120.847 121.223 -0.002 0.000 2.017 291 L HA -0.229 4.111 4.340 0.001 0.000 0.208 291 L C 2.646 179.530 176.870 0.022 0.000 1.073 291 L CA 1.459 56.319 54.840 0.033 0.000 0.745 291 L CB -0.507 41.570 42.059 0.031 0.000 0.894 291 L HN 0.211 nan 8.230 nan 0.000 0.432 292 K N -0.140 120.267 120.400 0.012 0.000 2.063 292 K HA -0.231 4.090 4.320 0.001 0.000 0.208 292 K C 2.037 178.641 176.600 0.008 0.000 1.048 292 K CA 1.268 57.562 56.287 0.011 0.000 0.928 292 K CB -0.357 32.149 32.500 0.009 0.000 0.713 292 K HN 0.077 nan 8.250 nan 0.000 0.442 293 L N 1.134 122.354 121.223 -0.004 0.000 2.079 293 L HA -0.141 4.199 4.340 0.001 0.000 0.210 293 L C 1.534 178.419 176.870 0.025 0.000 1.081 293 L CA 1.751 56.590 54.840 -0.003 0.000 0.752 293 L CB -0.244 41.793 42.059 -0.037 0.000 0.896 293 L HN -0.038 nan 8.230 nan 0.000 0.433 294 S N 0.057 115.786 115.700 0.048 0.000 2.701 294 S HA 0.282 4.752 4.470 0.001 0.000 0.220 294 S C 1.168 175.792 174.600 0.041 0.000 0.954 294 S CA 0.486 58.727 58.200 0.068 0.000 0.936 294 S CB -0.632 62.639 63.200 0.117 0.000 0.777 294 S HN 0.732 nan 8.310 nan 0.000 0.518 295 G N 1.911 110.728 108.800 0.028 0.000 2.273 295 G HA2 -0.241 3.720 3.960 0.001 0.000 0.280 295 G HA3 -0.241 3.720 3.960 0.001 0.000 0.280 295 G C -0.009 174.903 174.900 0.021 0.000 1.047 295 G CA 0.399 45.511 45.100 0.020 0.000 0.869 295 G HN 0.472 nan 8.290 nan 0.000 0.502 296 T N -0.036 114.532 114.554 0.023 0.000 2.887 296 T HA 0.501 4.851 4.350 0.001 0.000 0.288 296 T C 0.049 174.757 174.700 0.012 0.000 1.021 296 T CA -0.724 61.388 62.100 0.020 0.000 1.000 296 T CB 1.947 70.832 68.868 0.027 0.000 1.034 296 T HN 0.332 nan 8.240 nan 0.000 0.467 297 E N 3.595 123.798 120.200 0.005 0.000 2.384 297 E HA 0.136 4.487 4.350 0.001 0.000 0.266 297 E C -1.949 174.641 176.600 -0.017 0.000 1.012 297 E CA -1.382 55.017 56.400 -0.002 0.000 0.901 297 E CB 0.418 30.116 29.700 -0.004 0.000 0.967 297 E HN 0.330 nan 8.360 nan 0.000 0.435 298 P HA 0.076 nan 4.420 nan 0.000 0.274 298 P C -0.361 176.869 177.300 -0.118 0.000 1.256 298 P CA -0.266 62.813 63.100 -0.034 0.000 0.795 298 P CB 0.790 32.496 31.700 0.010 0.000 1.038 299 I N 1.875 122.294 120.570 -0.251 0.000 2.428 299 I HA 0.107 4.277 4.170 0.001 0.000 0.289 299 I C 1.028 176.830 176.117 -0.525 0.000 1.019 299 I CA -0.257 60.716 61.300 -0.544 0.000 1.351 299 I CB -0.299 36.974 38.000 -1.210 0.000 1.412 299 I HN 0.369 nan 8.210 nan 0.000 0.513 300 N N 6.037 124.546 118.700 -0.318 0.000 2.602 300 N HA 0.057 4.797 4.740 0.001 0.000 0.238 300 N C 0.535 176.026 175.510 -0.031 0.000 1.084 300 N CA -0.304 52.690 53.050 -0.095 0.000 0.952 300 N CB 0.143 38.637 38.487 0.012 0.000 1.244 300 N HN 0.426 nan 8.380 nan 0.000 0.512 301 W N 2.086 123.450 121.300 0.106 0.000 2.468 301 W HA -0.015 4.645 4.660 0.001 0.000 0.262 301 W C 1.761 178.635 176.519 0.591 0.000 1.241 301 W CA 0.062 57.503 57.345 0.160 0.000 1.232 301 W CB 0.146 29.533 29.460 -0.123 0.000 1.124 301 W HN 0.402 nan 8.180 nan 0.000 0.597 302 R N 0.323 121.173 120.500 0.583 0.000 2.193 302 R HA 0.118 4.458 4.340 0.001 0.000 0.213 302 R C 1.389 177.827 176.300 0.231 0.000 1.055 302 R CA 0.693 57.023 56.100 0.383 0.000 0.995 302 R CB -0.515 29.903 30.300 0.197 0.000 0.893 302 R HN -0.038 nan 8.270 nan 0.000 0.459 303 A N 2.257 125.234 122.820 0.261 0.000 3.030 303 A HA 0.217 4.538 4.320 0.001 0.000 0.273 303 A C 0.057 177.757 177.584 0.194 0.000 1.841 303 A CA 0.231 52.377 52.037 0.182 0.000 1.479 303 A CB -0.610 18.480 19.000 0.150 0.000 1.048 303 A HN 0.129 nan 8.150 nan 0.000 0.612 304 L N 0.000 121.300 121.223 0.128 0.000 2.949 304 L HA 0.000 4.340 4.340 0.001 0.000 0.249 304 L CA 0.000 54.892 54.840 0.087 0.000 0.813 304 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502