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 2oy4_1_A DATA FIRST_RESID 86 DATA SEQUENCE PKWERTNLTY RIRNYTPQLS EAEVERAIKD AFELWSVASP LIFTRISQGE DATA SEQUENCE ADINIAFYQR DHGDNSPFDG PNGILAHAFQ PGQGIGGDAH FDAEETWTNT DATA SEQUENCE SANYNLFLVA AHEFGHSLGL AHSSDPGALM YPNYAFRETS NYSLPQDDID DATA SEQUENCE GIQAIYG 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 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P C 0.000 177.180 177.300 -0.201 0.000 1.155 86 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 86 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 87 K N 0.109 120.391 120.400 -0.196 0.000 2.435 87 K HA 0.731 3.726 4.320 -2.210 0.000 0.251 87 K C -0.986 175.590 176.600 -0.041 0.000 0.954 87 K CA -0.682 55.519 56.287 -0.143 0.000 0.820 87 K CB 1.390 33.743 32.500 -0.245 0.000 1.292 87 K HN 0.218 nan 8.250 nan 0.000 0.436 88 W N 1.150 122.596 121.300 0.243 0.000 2.150 88 W HA 0.189 3.510 4.660 -2.232 0.000 0.341 88 W C 1.075 177.693 176.519 0.166 0.000 1.276 88 W CA -0.014 57.442 57.345 0.184 0.000 1.238 88 W CB 0.687 30.242 29.460 0.158 0.000 1.128 88 W HN 0.769 nan 8.180 nan 0.000 0.581 89 E N 0.552 120.968 120.200 0.360 0.000 2.431 89 E HA 0.130 3.154 4.350 -2.210 0.000 0.200 89 E C 0.135 176.830 176.600 0.159 0.000 0.995 89 E CA 0.416 56.938 56.400 0.204 0.000 0.915 89 E CB 0.322 30.103 29.700 0.135 0.000 0.930 89 E HN 0.270 nan 8.360 nan 0.000 0.496 90 R N -0.975 119.621 120.500 0.160 0.000 2.832 90 R HA 0.345 3.359 4.340 -2.210 0.000 0.271 90 R C 0.922 177.210 176.300 -0.020 0.000 0.996 90 R CA 0.344 56.475 56.100 0.051 0.000 0.977 90 R CB 1.365 31.675 30.300 0.017 0.000 1.168 90 R HN 0.030 nan 8.270 nan 0.000 0.482 91 T N -2.811 111.694 114.554 -0.082 0.000 3.009 91 T HA -0.040 2.984 4.350 -2.210 0.000 0.258 91 T C 0.727 175.247 174.700 -0.300 0.000 1.063 91 T CA 0.382 62.378 62.100 -0.174 0.000 1.139 91 T CB -0.016 68.775 68.868 -0.128 0.000 0.890 91 T HN 0.548 nan 8.240 nan 0.000 0.471 92 N N 1.149 119.705 118.700 -0.241 0.000 2.462 92 N HA 0.395 3.810 4.740 -2.210 0.000 0.242 92 N C -1.107 174.224 175.510 -0.297 0.000 1.010 92 N CA -0.397 52.486 53.050 -0.279 0.000 0.939 92 N CB 0.356 38.733 38.487 -0.185 0.000 1.127 92 N HN 0.310 nan 8.380 nan 0.000 0.509 93 L N 2.291 123.268 121.223 -0.409 0.000 2.334 93 L HA 0.467 3.481 4.340 -2.210 0.000 0.273 93 L C 0.540 177.265 176.870 -0.242 0.000 1.013 93 L CA -0.878 53.731 54.840 -0.385 0.000 0.816 93 L CB 1.902 43.634 42.059 -0.544 0.000 1.278 93 L HN 0.479 nan 8.230 nan 0.000 0.431 94 T N -1.257 113.172 114.554 -0.209 0.000 2.895 94 T HA 0.641 3.666 4.350 -2.210 0.000 0.283 94 T C -0.739 173.906 174.700 -0.090 0.000 1.014 94 T CA -0.602 61.401 62.100 -0.163 0.000 1.037 94 T CB 1.521 70.302 68.868 -0.145 0.000 1.006 94 T HN 0.476 nan 8.240 nan 0.000 0.468 95 Y N -0.146 120.038 120.300 -0.194 0.000 2.576 95 Y HA 0.823 4.080 4.550 -2.155 0.000 0.346 95 Y C -0.602 175.272 175.900 -0.044 0.000 1.018 95 Y CA -1.625 56.395 58.100 -0.134 0.000 1.050 95 Y CB 1.819 40.143 38.460 -0.226 0.000 1.280 95 Y HN 0.944 nan 8.280 nan 0.000 0.474 96 R N 3.340 123.954 120.500 0.189 0.000 2.538 96 R HA 0.569 3.583 4.340 -2.210 0.000 0.292 96 R C -1.972 174.427 176.300 0.165 0.000 1.008 96 R CA -0.720 55.441 56.100 0.101 0.000 0.896 96 R CB 1.420 31.748 30.300 0.047 0.000 1.187 96 R HN 0.966 nan 8.270 nan 0.000 0.440 97 I N 5.711 126.349 120.570 0.114 0.000 2.322 97 I HA 0.185 3.029 4.170 -2.210 0.000 0.292 97 I C 1.315 177.374 176.117 -0.098 0.000 1.060 97 I CA -0.201 61.083 61.300 -0.025 0.000 1.309 97 I CB 1.274 39.187 38.000 -0.144 0.000 1.415 97 I HN 0.622 nan 8.210 nan 0.000 0.492 98 R N 3.943 124.405 120.500 -0.062 0.000 2.100 98 R HA 0.049 3.063 4.340 -2.210 0.000 0.220 98 R C 0.022 176.316 176.300 -0.010 0.000 1.091 98 R CA 0.668 56.769 56.100 0.001 0.000 0.986 98 R CB -0.084 30.252 30.300 0.060 0.000 0.888 98 R HN 0.766 nan 8.270 nan 0.000 0.444 99 N N -1.703 116.946 118.700 -0.085 0.000 3.039 99 N HA 0.177 3.591 4.740 -2.210 0.000 0.257 99 N C -1.416 174.036 175.510 -0.096 0.000 1.497 99 N CA -0.806 52.246 53.050 0.003 0.000 0.861 99 N CB 0.607 39.157 38.487 0.105 0.000 1.479 99 N HN -0.149 nan 8.380 nan 0.000 0.547 100 Y N -1.672 118.633 120.300 0.008 0.000 2.633 100 Y HA 0.648 3.879 4.550 -2.198 0.000 0.339 100 Y C 0.486 176.018 175.900 -0.613 0.000 1.045 100 Y CA -0.986 56.986 58.100 -0.213 0.000 1.098 100 Y CB 2.141 40.524 38.460 -0.128 0.000 1.296 100 Y HN 0.599 nan 8.280 nan 0.000 0.494 101 T N 2.679 116.738 114.554 -0.825 0.000 2.875 101 T HA 0.290 3.314 4.350 -2.210 0.000 0.284 101 T C -1.887 172.690 174.700 -0.206 0.000 0.995 101 T CA -2.104 59.641 62.100 -0.592 0.000 1.060 101 T CB 0.850 69.302 68.868 -0.693 0.000 0.967 101 T HN 0.486 nan 8.240 nan 0.000 0.476 102 P HA 0.131 nan 4.420 nan 0.000 0.255 102 P C 0.566 177.843 177.300 -0.038 0.000 1.248 102 P CA 0.340 63.403 63.100 -0.060 0.000 0.807 102 P CB 0.243 31.920 31.700 -0.038 0.000 1.150 103 Q N -0.435 119.351 119.800 -0.023 0.000 2.451 103 Q HA 0.184 3.199 4.340 -2.210 0.000 0.206 103 Q C 0.491 176.497 176.000 0.011 0.000 0.947 103 Q CA 0.507 56.313 55.803 0.005 0.000 0.937 103 Q CB 0.097 28.859 28.738 0.040 0.000 1.025 103 Q HN 0.319 nan 8.270 nan 0.000 0.511 104 L N -0.167 121.055 121.223 -0.002 0.000 2.393 104 L HA 0.346 3.361 4.340 -2.210 0.000 0.260 104 L C -0.107 176.751 176.870 -0.020 0.000 1.002 104 L CA -1.100 53.744 54.840 0.005 0.000 0.818 104 L CB 2.089 44.168 42.059 0.034 0.000 1.369 104 L HN -0.049 nan 8.230 nan 0.000 0.412 105 S N -0.388 115.301 115.700 -0.019 0.000 2.573 105 S HA 0.064 3.208 4.470 -2.210 0.000 0.277 105 S C 0.767 175.335 174.600 -0.053 0.000 1.346 105 S CA -0.331 57.843 58.200 -0.044 0.000 1.034 105 S CB 0.805 63.986 63.200 -0.032 0.000 0.879 105 S HN 0.737 nan 8.310 nan 0.000 0.528 106 E N 1.928 122.046 120.200 -0.137 0.000 2.118 106 E HA -0.207 2.818 4.350 -2.210 0.000 0.195 106 E C 2.414 179.004 176.600 -0.017 0.000 0.992 106 E CA 1.304 57.572 56.400 -0.219 0.000 0.804 106 E CB -0.594 28.800 29.700 -0.509 0.000 0.741 106 E HN 0.856 nan 8.360 nan 0.000 0.458 107 A N 1.950 124.760 122.820 -0.016 0.000 1.884 107 A HA -0.266 2.728 4.320 -2.210 0.000 0.219 107 A C 2.077 179.695 177.584 0.057 0.000 1.197 107 A CA 1.631 53.685 52.037 0.028 0.000 0.637 107 A CB -0.399 18.606 19.000 0.008 0.000 0.827 107 A HN 0.099 nan 8.150 nan 0.000 0.450 108 E N -0.431 119.795 120.200 0.044 0.000 2.152 108 E HA -0.063 2.961 4.350 -2.210 0.000 0.192 108 E C 2.230 178.878 176.600 0.080 0.000 0.983 108 E CA 1.108 57.539 56.400 0.052 0.000 0.818 108 E CB -0.373 29.349 29.700 0.037 0.000 0.758 108 E HN 0.428 nan 8.360 nan 0.000 0.467 109 V N 1.217 121.197 119.914 0.110 0.000 2.307 109 V HA -0.234 2.561 4.120 -2.210 0.000 0.245 109 V C 2.099 178.290 176.094 0.162 0.000 1.045 109 V CA 1.825 64.211 62.300 0.143 0.000 1.024 109 V CB -0.460 31.516 31.823 0.255 0.000 0.651 109 V HN 0.208 nan 8.190 nan 0.000 0.449 110 E N -0.139 120.191 120.200 0.216 0.000 2.110 110 E HA -0.249 2.775 4.350 -2.210 0.000 0.193 110 E C 2.397 179.103 176.600 0.177 0.000 0.988 110 E CA 1.172 57.704 56.400 0.220 0.000 0.804 110 E CB -0.179 29.659 29.700 0.230 0.000 0.745 110 E HN 0.277 nan 8.360 nan 0.000 0.458 111 R N 0.958 121.536 120.500 0.130 0.000 2.075 111 R HA -0.039 2.976 4.340 -2.210 0.000 0.232 111 R C 1.964 178.327 176.300 0.106 0.000 1.126 111 R CA 1.587 57.748 56.100 0.100 0.000 0.963 111 R CB -0.723 29.609 30.300 0.053 0.000 0.858 111 R HN 0.170 nan 8.270 nan 0.000 0.435 112 A N 0.666 123.552 122.820 0.110 0.000 1.902 112 A HA -0.110 2.884 4.320 -2.210 0.000 0.217 112 A C 2.000 179.710 177.584 0.209 0.000 1.181 112 A CA 1.517 53.657 52.037 0.172 0.000 0.623 112 A CB -0.509 18.576 19.000 0.141 0.000 0.818 112 A HN 0.260 nan 8.150 nan 0.000 0.443 113 I N 0.059 120.710 120.570 0.134 0.000 2.252 113 I HA -0.192 2.652 4.170 -2.210 0.000 0.245 113 I C 2.322 178.559 176.117 0.198 0.000 1.102 113 I CA 1.803 63.185 61.300 0.136 0.000 1.385 113 I CB -1.269 36.800 38.000 0.114 0.000 1.064 113 I HN 0.440 nan 8.210 nan 0.000 0.414 114 K N 0.930 121.473 120.400 0.237 0.000 2.009 114 K HA -0.231 2.763 4.320 -2.210 0.000 0.210 114 K C 1.714 178.481 176.600 0.278 0.000 1.049 114 K CA 2.045 58.500 56.287 0.279 0.000 0.929 114 K CB -0.002 32.644 32.500 0.243 0.000 0.714 114 K HN 0.193 nan 8.250 nan 0.000 0.440 115 D N 0.261 120.814 120.400 0.255 0.000 2.117 115 D HA -0.124 3.190 4.640 -2.210 0.000 0.197 115 D C 1.822 178.397 176.300 0.460 0.000 0.987 115 D CA 1.307 55.486 54.000 0.298 0.000 0.829 115 D CB -0.373 40.498 40.800 0.118 0.000 0.961 115 D HN 0.369 nan 8.370 nan 0.000 0.460 116 A N 0.593 123.677 122.820 0.441 0.000 1.892 116 A HA -0.227 2.767 4.320 -2.210 0.000 0.218 116 A C 2.086 179.812 177.584 0.237 0.000 1.188 116 A CA 1.309 53.453 52.037 0.180 0.000 0.631 116 A CB -1.101 17.876 19.000 -0.037 0.000 0.822 116 A HN 0.145 nan 8.150 nan 0.000 0.447 117 F N -0.213 119.858 119.950 0.202 0.000 2.171 117 F HA -0.102 3.230 4.527 -1.993 0.000 0.300 117 F C 2.348 178.232 175.800 0.140 0.000 1.090 117 F CA 1.676 59.626 58.000 -0.084 0.000 1.293 117 F CB -0.590 38.118 39.000 -0.488 0.000 1.013 117 F HN 0.304 nan 8.300 nan 0.000 0.486 118 E N 0.602 121.022 120.200 0.368 0.000 2.118 118 E HA -0.187 2.837 4.350 -2.210 0.000 0.195 118 E C 2.152 178.893 176.600 0.236 0.000 0.992 118 E CA 1.141 57.721 56.400 0.300 0.000 0.804 118 E CB -0.512 29.329 29.700 0.236 0.000 0.741 118 E HN 0.408 nan 8.360 nan 0.000 0.458 119 L N -1.207 120.116 121.223 0.167 0.000 2.079 119 L HA -0.168 2.846 4.340 -2.210 0.000 0.210 119 L C 2.042 178.871 176.870 -0.068 0.000 1.081 119 L CA 1.469 56.296 54.840 -0.022 0.000 0.752 119 L CB -0.385 41.557 42.059 -0.194 0.000 0.896 119 L HN 0.302 nan 8.230 nan 0.000 0.433 120 W N -1.886 119.534 121.300 0.199 0.000 2.576 120 W HA -0.014 3.273 4.660 -2.288 0.000 0.275 120 W C 2.918 179.599 176.519 0.270 0.000 1.241 120 W CA 0.624 58.102 57.345 0.220 0.000 1.328 120 W CB -0.355 29.244 29.460 0.232 0.000 1.092 120 W HN -0.051 nan 8.180 nan 0.000 0.586 121 S N 0.837 116.862 115.700 0.542 0.000 2.399 121 S HA -0.175 2.969 4.470 -2.210 0.000 0.231 121 S C 1.862 176.582 174.600 0.200 0.000 1.022 121 S CA 1.724 60.147 58.200 0.372 0.000 0.983 121 S CB -0.569 62.860 63.200 0.380 0.000 0.803 121 S HN 0.128 nan 8.310 nan 0.000 0.480 122 V N -1.155 118.863 119.914 0.174 0.000 3.510 122 V HA 0.517 3.311 4.120 -2.210 0.000 0.270 122 V C 1.317 177.468 176.094 0.095 0.000 1.201 122 V CA 1.034 63.397 62.300 0.106 0.000 1.166 122 V CB -0.536 31.332 31.823 0.075 0.000 0.825 122 V HN 0.470 nan 8.190 nan 0.000 0.484 123 A N 0.058 122.959 122.820 0.136 0.000 2.603 123 A HA 0.707 3.701 4.320 -2.210 0.000 0.277 123 A C 0.693 178.380 177.584 0.172 0.000 1.158 123 A CA 0.492 52.612 52.037 0.138 0.000 0.962 123 A CB 0.162 19.246 19.000 0.140 0.000 1.189 123 A HN 0.891 nan 8.150 nan 0.000 0.552 124 S N -1.505 114.286 115.700 0.152 0.000 2.656 124 S HA 0.631 3.776 4.470 -2.210 0.000 0.273 124 S C -2.686 171.935 174.600 0.035 0.000 1.168 124 S CA -0.627 57.643 58.200 0.117 0.000 0.817 124 S CB 1.277 64.540 63.200 0.106 0.000 1.146 124 S HN -0.070 nan 8.310 nan 0.000 0.475 125 P HA 0.227 nan 4.420 nan 0.000 0.236 125 P C 0.088 177.287 177.300 -0.168 0.000 1.177 125 P CA 0.119 63.186 63.100 -0.054 0.000 0.773 125 P CB -0.087 31.605 31.700 -0.013 0.000 0.878 126 L N 0.624 121.678 121.223 -0.282 0.000 2.456 126 L HA 0.190 3.204 4.340 -2.210 0.000 0.272 126 L C 0.673 177.141 176.870 -0.669 0.000 1.189 126 L CA -0.032 54.477 54.840 -0.553 0.000 0.846 126 L CB 0.147 41.787 42.059 -0.699 0.000 1.111 126 L HN -0.159 nan 8.230 nan 0.000 0.475 127 I N 2.508 122.610 120.570 -0.780 0.000 2.436 127 I HA 0.329 3.173 4.170 -2.210 0.000 0.289 127 I C -0.864 174.786 176.117 -0.778 0.000 1.010 127 I CA -0.298 60.641 61.300 -0.602 0.000 1.098 127 I CB 1.583 39.400 38.000 -0.305 0.000 1.266 127 I HN 0.245 nan 8.210 nan 0.000 0.434 128 F N 3.291 123.136 119.950 -0.175 0.000 2.436 128 F HA 0.534 3.778 4.527 -2.138 0.000 0.340 128 F C 0.415 176.127 175.800 -0.147 0.000 1.113 128 F CA -0.633 57.205 58.000 -0.270 0.000 1.022 128 F CB 1.931 40.611 39.000 -0.532 0.000 1.128 128 F HN 0.234 nan 8.300 nan 0.000 0.466 129 T N 3.531 118.055 114.554 -0.050 0.000 2.809 129 T HA 0.345 3.369 4.350 -2.210 0.000 0.284 129 T C -0.309 174.127 174.700 -0.439 0.000 0.992 129 T CA -0.741 61.260 62.100 -0.165 0.000 0.957 129 T CB 1.173 69.949 68.868 -0.153 0.000 0.942 129 T HN 0.484 nan 8.240 nan 0.000 0.439 130 R N 3.723 123.877 120.500 -0.576 0.000 2.340 130 R HA 0.541 3.555 4.340 -2.210 0.000 0.300 130 R C 0.012 176.061 176.300 -0.418 0.000 1.069 130 R CA -0.419 55.156 56.100 -0.875 0.000 0.984 130 R CB 0.281 30.184 30.300 -0.661 0.000 1.003 130 R HN 0.731 nan 8.270 nan 0.000 0.459 131 I N 0.567 120.922 120.570 -0.359 0.000 2.750 131 I HA 0.366 3.210 4.170 -2.210 0.000 0.308 131 I C -0.024 176.026 176.117 -0.112 0.000 1.016 131 I CA -0.650 60.543 61.300 -0.178 0.000 1.098 131 I CB 2.572 40.495 38.000 -0.128 0.000 1.279 131 I HN 0.491 nan 8.210 nan 0.000 0.454 132 S N 1.631 117.298 115.700 -0.054 0.000 2.441 132 S HA 0.179 3.323 4.470 -2.210 0.000 0.224 132 S C 0.515 175.123 174.600 0.013 0.000 1.043 132 S CA 0.212 58.408 58.200 -0.007 0.000 0.948 132 S CB -0.001 63.205 63.200 0.009 0.000 0.810 132 S HN 0.655 nan 8.310 nan 0.000 0.504 133 Q N -0.747 119.056 119.800 0.004 0.000 2.605 133 Q HA 0.599 3.614 4.340 -2.210 0.000 0.296 133 Q C 0.260 176.266 176.000 0.011 0.000 1.056 133 Q CA -0.185 55.629 55.803 0.018 0.000 0.778 133 Q CB 1.438 30.188 28.738 0.021 0.000 1.497 133 Q HN 0.379 nan 8.270 nan 0.000 0.443 134 G N 1.182 109.995 108.800 0.022 0.000 2.660 134 G HA2 -0.221 2.413 3.960 -2.210 0.000 0.215 134 G HA3 -0.221 2.413 3.960 -2.210 0.000 0.215 134 G C -0.961 173.956 174.900 0.028 0.000 1.345 134 G CA -0.077 45.035 45.100 0.020 0.000 0.877 134 G HN 0.559 nan 8.290 nan 0.000 0.549 135 E N 0.262 120.477 120.200 0.026 0.000 2.081 135 E HA 0.677 3.701 4.350 -2.210 0.000 0.276 135 E C 0.475 177.091 176.600 0.027 0.000 0.950 135 E CA 0.446 56.868 56.400 0.038 0.000 0.776 135 E CB 0.660 30.385 29.700 0.041 0.000 1.094 135 E HN 1.252 nan 8.360 nan 0.000 0.402 136 A N 3.834 126.674 122.820 0.034 0.000 2.269 136 A HA 0.311 3.305 4.320 -2.210 0.000 0.319 136 A C 0.582 178.189 177.584 0.039 0.000 1.110 136 A CA -0.466 51.578 52.037 0.012 0.000 0.847 136 A CB 0.589 19.592 19.000 0.004 0.000 1.161 136 A HN 0.780 nan 8.150 nan 0.000 0.497 137 D N -0.057 120.335 120.400 -0.013 0.000 2.123 137 D HA -0.085 3.229 4.640 -2.210 0.000 0.196 137 D C 0.201 176.553 176.300 0.087 0.000 0.992 137 D CA 1.740 55.737 54.000 -0.006 0.000 0.833 137 D CB -0.025 40.582 40.800 -0.322 0.000 0.954 137 D HN 0.479 nan 8.370 nan 0.000 0.455 138 I N 1.918 122.524 120.570 0.061 0.000 2.405 138 I HA 0.118 2.963 4.170 -2.210 0.000 0.280 138 I C -0.320 175.919 176.117 0.204 0.000 1.027 138 I CA -0.563 60.833 61.300 0.161 0.000 1.161 138 I CB 1.138 39.217 38.000 0.133 0.000 1.300 138 I HN -0.257 nan 8.210 nan 0.000 0.463 139 N N 6.887 125.720 118.700 0.222 0.000 2.488 139 N HA 0.444 3.858 4.740 -2.210 0.000 0.274 139 N C -0.643 175.036 175.510 0.281 0.000 1.111 139 N CA -0.065 53.125 53.050 0.234 0.000 0.974 139 N CB 1.967 40.601 38.487 0.246 0.000 1.089 139 N HN 0.404 nan 8.380 nan 0.000 0.465 140 I N 1.635 122.344 120.570 0.231 0.000 2.433 140 I HA 0.558 3.402 4.170 -2.210 0.000 0.292 140 I C -0.128 176.005 176.117 0.027 0.000 1.001 140 I CA -0.378 61.041 61.300 0.198 0.000 1.119 140 I CB 1.718 39.803 38.000 0.142 0.000 1.289 140 I HN 0.468 nan 8.210 nan 0.000 0.438 141 A N 5.343 128.122 122.820 -0.069 0.000 2.604 141 A HA 0.785 3.779 4.320 -2.210 0.000 0.295 141 A C -1.633 175.584 177.584 -0.611 0.000 1.067 141 A CA -0.476 51.318 52.037 -0.405 0.000 0.683 141 A CB 0.855 19.447 19.000 -0.680 0.000 1.281 141 A HN 0.407 nan 8.150 nan 0.000 0.407 142 F N 1.405 121.074 119.950 -0.468 0.000 2.415 142 F HA 0.727 3.953 4.527 -2.168 0.000 0.348 142 F C -0.492 175.142 175.800 -0.277 0.000 1.119 142 F CA 0.267 58.106 58.000 -0.268 0.000 1.069 142 F CB 1.275 40.182 39.000 -0.154 0.000 1.124 142 F HN 0.487 nan 8.300 nan 0.000 0.472 143 Y N 0.995 121.423 120.300 0.213 0.000 2.638 143 Y HA 0.413 3.642 4.550 -2.202 0.000 0.335 143 Y C -0.871 175.119 175.900 0.150 0.000 1.155 143 Y CA -1.618 56.543 58.100 0.101 0.000 1.046 143 Y CB 1.781 40.155 38.460 -0.143 0.000 1.303 143 Y HN 0.448 nan 8.280 nan 0.000 0.460 144 Q N 2.023 122.035 119.800 0.353 0.000 2.394 144 Q HA 0.638 3.652 4.340 -2.210 0.000 0.273 144 Q C -0.050 176.155 176.000 0.342 0.000 1.089 144 Q CA -0.872 55.121 55.803 0.316 0.000 0.812 144 Q CB 2.819 31.687 28.738 0.216 0.000 1.353 144 Q HN 0.770 nan 8.270 nan 0.000 0.438 145 R N 0.462 121.181 120.500 0.366 0.000 3.657 145 R HA -0.194 2.820 4.340 -2.210 0.000 0.533 145 R C -0.569 175.933 176.300 0.338 0.000 0.241 145 R CA 1.644 57.922 56.100 0.296 0.000 1.659 145 R CB -2.186 28.223 30.300 0.182 0.000 0.920 145 R HN 0.862 nan 8.270 nan 0.000 0.599 146 D N 2.958 123.471 120.400 0.188 0.000 2.382 146 D HA 0.074 3.389 4.640 -2.210 0.000 0.259 146 D C 0.952 177.322 176.300 0.116 0.000 1.224 146 D CA 0.551 54.604 54.000 0.089 0.000 0.894 146 D CB 0.045 40.861 40.800 0.027 0.000 1.127 146 D HN 0.502 nan 8.370 nan 0.000 0.487 147 H N 0.997 120.024 119.070 -0.073 0.000 2.750 147 H HA 0.350 3.579 4.556 -2.211 0.000 0.239 147 H C 0.941 176.132 175.328 -0.228 0.000 1.210 147 H CA -0.177 55.749 56.048 -0.203 0.000 0.936 147 H CB 0.113 29.711 29.762 -0.274 0.000 2.074 147 H HN 0.546 nan 8.280 nan 0.000 0.622 148 G N 2.502 111.150 108.800 -0.254 0.000 2.176 148 G HA2 -0.316 2.318 3.960 -2.210 0.000 0.232 148 G HA3 -0.316 2.318 3.960 -2.210 0.000 0.232 148 G C 0.501 175.300 174.900 -0.168 0.000 0.986 148 G CA 0.476 45.466 45.100 -0.183 0.000 0.643 148 G HN 0.589 nan 8.290 nan 0.000 0.522 149 D N -0.450 119.810 120.400 -0.234 0.000 2.469 149 D HA 0.233 3.547 4.640 -2.210 0.000 0.213 149 D C 0.924 177.172 176.300 -0.087 0.000 1.135 149 D CA 0.231 54.165 54.000 -0.109 0.000 0.834 149 D CB -0.408 40.430 40.800 0.064 0.000 1.009 149 D HN 0.330 nan 8.370 nan 0.000 0.507 150 N N -0.741 117.876 118.700 -0.138 0.000 2.850 150 N HA -0.178 3.236 4.740 -2.210 0.000 0.249 150 N C -1.242 174.207 175.510 -0.102 0.000 1.060 150 N CA 1.006 53.997 53.050 -0.098 0.000 0.825 150 N CB -1.570 36.880 38.487 -0.060 0.000 1.132 150 N HN 0.125 nan 8.380 nan 0.000 0.564 151 S N 0.670 116.280 115.700 -0.149 0.000 2.259 151 S HA 0.347 3.491 4.470 -2.210 0.000 0.181 151 S C -2.609 171.923 174.600 -0.113 0.000 1.589 151 S CA -0.785 57.343 58.200 -0.120 0.000 1.234 151 S CB 2.137 65.196 63.200 -0.235 0.000 1.119 151 S HN 0.163 nan 8.310 nan 0.000 0.458 152 P HA 0.257 nan 4.420 nan 0.000 0.271 152 P C -0.474 176.879 177.300 0.087 0.000 1.218 152 P CA -0.361 62.737 63.100 -0.003 0.000 0.780 152 P CB 0.455 32.178 31.700 0.038 0.000 0.901 153 F N 1.451 121.585 119.950 0.306 0.000 2.368 153 F HA 0.149 3.340 4.527 -2.227 0.000 0.308 153 F C 1.634 177.492 175.800 0.096 0.000 1.198 153 F CA 0.176 58.268 58.000 0.152 0.000 1.130 153 F CB 0.102 39.157 39.000 0.092 0.000 1.300 153 F HN 0.330 nan 8.300 nan 0.000 0.537 154 D N -1.250 119.329 120.400 0.297 0.000 2.599 154 D HA 0.342 3.656 4.640 -2.210 0.000 0.249 154 D C 0.773 177.127 176.300 0.090 0.000 1.313 154 D CA 0.345 54.436 54.000 0.152 0.000 0.815 154 D CB -0.014 40.855 40.800 0.115 0.000 1.077 154 D HN 0.752 nan 8.370 nan 0.000 0.492 155 G N 1.300 110.152 108.800 0.086 0.000 2.598 155 G HA2 -0.219 2.415 3.960 -2.210 0.000 0.244 155 G HA3 -0.219 2.415 3.960 -2.210 0.000 0.244 155 G C -2.579 172.309 174.900 -0.020 0.000 1.302 155 G CA -0.636 44.485 45.100 0.035 0.000 0.903 155 G HN 0.290 nan 8.290 nan 0.000 0.575 156 P HA 0.197 nan 4.420 nan 0.000 0.268 156 P C 0.647 177.918 177.300 -0.048 0.000 1.204 156 P CA 0.695 63.764 63.100 -0.052 0.000 0.768 156 P CB 0.298 31.977 31.700 -0.036 0.000 0.842 157 N N 0.899 119.556 118.700 -0.072 0.000 1.870 157 N HA -0.266 3.148 4.740 -2.210 0.000 0.135 157 N C 0.905 176.346 175.510 -0.116 0.000 0.856 157 N CA 1.461 54.473 53.050 -0.063 0.000 0.877 157 N CB -1.633 36.880 38.487 0.044 0.000 0.915 157 N HN 0.781 nan 8.380 nan 0.000 0.658 158 G N 0.390 109.148 108.800 -0.070 0.000 2.622 158 G HA2 -0.335 2.299 3.960 -2.210 0.000 0.307 158 G HA3 -0.335 2.299 3.960 -2.210 0.000 0.307 158 G C 0.156 174.991 174.900 -0.109 0.000 1.226 158 G CA 0.762 45.828 45.100 -0.057 0.000 0.997 158 G HN 0.866 nan 8.290 nan 0.000 0.551 159 I N 2.002 122.544 120.570 -0.047 0.000 2.683 159 I HA 0.155 2.999 4.170 -2.210 0.000 0.286 159 I C 1.614 177.631 176.117 -0.167 0.000 1.175 159 I CA 0.154 61.439 61.300 -0.024 0.000 1.429 159 I CB 0.569 38.664 38.000 0.158 0.000 1.371 159 I HN 0.410 nan 8.210 nan 0.000 0.569 160 L N 5.944 127.037 121.223 -0.216 0.000 2.537 160 L HA 0.517 3.531 4.340 -2.210 0.000 0.224 160 L C 0.717 177.429 176.870 -0.264 0.000 1.065 160 L CA 0.088 54.731 54.840 -0.328 0.000 0.860 160 L CB 0.022 41.829 42.059 -0.420 0.000 1.086 160 L HN 0.810 nan 8.230 nan 0.000 0.482 161 A N -0.569 122.128 122.820 -0.205 0.000 2.522 161 A HA 0.576 3.571 4.320 -2.210 0.000 0.291 161 A C -1.602 175.953 177.584 -0.048 0.000 1.039 161 A CA -0.582 51.289 52.037 -0.277 0.000 0.643 161 A CB 0.842 19.463 19.000 -0.631 0.000 1.310 161 A HN 0.326 nan 8.150 nan 0.000 0.436 162 H N -1.179 117.895 119.070 0.008 0.000 3.042 162 H HA 0.856 4.079 4.556 -2.222 0.000 0.346 162 H C -0.759 174.424 175.328 -0.243 0.000 1.294 162 H CA -0.636 55.339 56.048 -0.122 0.000 1.141 162 H CB 1.631 31.291 29.762 -0.170 0.000 1.872 162 H HN 1.740 nan 8.280 nan 0.000 0.541 163 A N 1.795 124.540 122.820 -0.125 0.000 2.475 163 A HA 0.618 3.612 4.320 -2.210 0.000 0.301 163 A C -1.819 175.586 177.584 -0.297 0.000 1.059 163 A CA -0.731 51.252 52.037 -0.090 0.000 0.710 163 A CB 1.513 20.561 19.000 0.079 0.000 1.288 163 A HN 0.415 nan 8.150 nan 0.000 0.408 164 F N 1.308 121.207 119.950 -0.087 0.000 2.425 164 F HA 0.444 3.639 4.527 -2.220 0.000 0.331 164 F C 1.241 177.011 175.800 -0.051 0.000 1.085 164 F CA -0.246 57.690 58.000 -0.106 0.000 1.028 164 F CB 1.460 40.396 39.000 -0.108 0.000 1.177 164 F HN 0.725 nan 8.300 nan 0.000 0.487 165 Q N 2.151 122.001 119.800 0.083 0.000 2.443 165 Q HA 0.323 3.337 4.340 -2.210 0.000 0.232 165 Q C -2.707 173.227 176.000 -0.110 0.000 1.026 165 Q CA -1.835 53.961 55.803 -0.013 0.000 0.924 165 Q CB -0.023 28.673 28.738 -0.069 0.000 1.256 165 Q HN 0.270 nan 8.270 nan 0.000 0.519 166 P HA 0.084 nan 4.420 nan 0.000 0.263 166 P C -0.460 176.432 177.300 -0.680 0.000 1.175 166 P CA 1.224 63.773 63.100 -0.919 0.000 0.761 166 P CB 0.243 31.309 31.700 -1.057 0.000 0.794 167 G N 1.165 109.494 108.800 -0.786 0.000 2.352 167 G HA2 0.075 2.709 3.960 -2.210 0.000 0.302 167 G HA3 0.075 2.709 3.960 -2.210 0.000 0.302 167 G C -1.608 173.186 174.900 -0.177 0.000 1.370 167 G CA -0.806 44.085 45.100 -0.349 0.000 0.918 167 G HN 0.416 nan 8.290 nan 0.000 0.610 168 Q N -0.509 119.251 119.800 -0.067 0.000 2.396 168 Q HA 0.495 3.509 4.340 -2.210 0.000 0.221 168 Q C 1.305 177.303 176.000 -0.003 0.000 1.025 168 Q CA 0.903 56.714 55.803 0.012 0.000 0.946 168 Q CB 1.047 29.791 28.738 0.011 0.000 1.224 168 Q HN 2.115 nan 8.270 nan 0.000 0.539 169 G N 0.830 109.643 108.800 0.022 0.000 2.556 169 G HA2 -0.369 2.265 3.960 -2.210 0.000 0.283 169 G HA3 -0.369 2.265 3.960 -2.210 0.000 0.283 169 G C 0.585 175.470 174.900 -0.025 0.000 1.177 169 G CA 0.335 45.429 45.100 -0.009 0.000 0.978 169 G HN 0.675 nan 8.290 nan 0.000 0.554 170 I N 3.418 123.910 120.570 -0.130 0.000 2.530 170 I HA 0.185 3.029 4.170 -2.210 0.000 0.257 170 I C 2.160 178.135 176.117 -0.236 0.000 1.179 170 I CA 1.718 62.847 61.300 -0.284 0.000 1.440 170 I CB -0.743 36.885 38.000 -0.621 0.000 1.087 170 I HN 1.032 nan 8.210 nan 0.000 0.440 171 G N 0.160 108.891 108.800 -0.114 0.000 2.138 171 G HA2 0.241 2.876 3.960 -2.210 0.000 0.244 171 G HA3 0.241 2.876 3.960 -2.210 0.000 0.244 171 G C 1.143 176.145 174.900 0.170 0.000 1.166 171 G CA 0.181 45.272 45.100 -0.015 0.000 0.902 171 G HN 0.891 nan 8.290 nan 0.000 0.460 172 G N 2.309 111.258 108.800 0.249 0.000 2.234 172 G HA2 -0.286 2.348 3.960 -2.210 0.000 0.260 172 G HA3 -0.286 2.348 3.960 -2.210 0.000 0.260 172 G C 0.329 175.451 174.900 0.369 0.000 0.987 172 G CA 0.531 45.912 45.100 0.469 0.000 0.625 172 G HN 0.849 nan 8.290 nan 0.000 0.532 173 D N 1.114 121.682 120.400 0.279 0.000 2.399 173 D HA 0.576 3.890 4.640 -2.210 0.000 0.241 173 D C 0.531 176.954 176.300 0.205 0.000 1.133 173 D CA 1.127 55.267 54.000 0.233 0.000 0.890 173 D CB 1.271 42.163 40.800 0.153 0.000 1.201 173 D HN 0.879 nan 8.370 nan 0.000 0.432 174 A N 2.352 125.298 122.820 0.210 0.000 2.330 174 A HA 0.524 3.518 4.320 -2.210 0.000 0.313 174 A C -1.041 176.655 177.584 0.188 0.000 1.124 174 A CA -0.653 51.473 52.037 0.149 0.000 0.774 174 A CB 0.650 19.853 19.000 0.338 0.000 1.198 174 A HN 0.682 nan 8.150 nan 0.000 0.465 175 H N 0.809 119.951 119.070 0.120 0.000 2.489 175 H HA 0.581 3.816 4.556 -2.202 0.000 0.343 175 H C -1.532 173.698 175.328 -0.163 0.000 1.086 175 H CA -0.475 55.666 56.048 0.155 0.000 1.198 175 H CB 1.791 31.834 29.762 0.469 0.000 1.490 175 H HN 0.570 nan 8.280 nan 0.000 0.504 176 F N 0.892 120.750 119.950 -0.153 0.000 2.469 176 F HA 0.105 3.189 4.527 -2.405 0.000 0.332 176 F C 0.403 175.974 175.800 -0.381 0.000 1.103 176 F CA -1.051 56.706 58.000 -0.404 0.000 0.979 176 F CB 1.274 39.700 39.000 -0.957 0.000 1.137 176 F HN 0.519 nan 8.300 nan 0.000 0.463 177 D N 2.298 122.400 120.400 -0.498 0.000 2.363 177 D HA 0.168 3.482 4.640 -2.210 0.000 0.263 177 D C 0.975 177.376 176.300 0.168 0.000 1.258 177 D CA 0.249 53.852 54.000 -0.662 0.000 0.907 177 D CB 1.378 41.629 40.800 -0.916 0.000 1.107 177 D HN 0.672 nan 8.370 nan 0.000 0.495 178 A N 4.450 127.398 122.820 0.214 0.000 2.070 178 A HA -0.162 2.832 4.320 -2.210 0.000 0.220 178 A C 1.672 179.373 177.584 0.195 0.000 1.159 178 A CA 1.052 53.285 52.037 0.327 0.000 0.656 178 A CB -0.232 18.923 19.000 0.258 0.000 0.800 178 A HN 0.717 nan 8.150 nan 0.000 0.453 179 E N 0.280 120.529 120.200 0.081 0.000 2.502 179 E HA -0.010 3.014 4.350 -2.210 0.000 0.194 179 E C -0.243 176.301 176.600 -0.094 0.000 1.062 179 E CA -0.069 56.336 56.400 0.007 0.000 0.867 179 E CB 0.140 29.845 29.700 0.009 0.000 0.888 179 E HN 0.518 nan 8.360 nan 0.000 0.510 180 E N 1.161 121.239 120.200 -0.203 0.000 2.349 180 E HA 0.113 3.138 4.350 -2.210 0.000 0.265 180 E C -0.232 176.063 176.600 -0.508 0.000 1.064 180 E CA -0.122 55.980 56.400 -0.497 0.000 0.886 180 E CB 0.970 29.994 29.700 -1.127 0.000 1.036 180 E HN -0.166 nan 8.360 nan 0.000 0.413 181 T N 2.478 116.795 114.554 -0.395 0.000 2.752 181 T HA 0.147 3.171 4.350 -2.210 0.000 0.295 181 T C -0.400 174.061 174.700 -0.399 0.000 0.923 181 T CA -0.046 61.883 62.100 -0.284 0.000 1.112 181 T CB -0.105 68.651 68.868 -0.187 0.000 0.884 181 T HN 0.184 nan 8.240 nan 0.000 0.525 182 W N 2.692 124.010 121.300 0.030 0.000 2.433 182 W HA 0.513 3.867 4.660 -2.177 0.000 0.315 182 W C 0.815 177.347 176.519 0.021 0.000 1.087 182 W CA -0.808 56.568 57.345 0.052 0.000 1.205 182 W CB 1.232 30.723 29.460 0.052 0.000 1.288 182 W HN 0.643 nan 8.180 nan 0.000 0.504 183 T N -0.891 113.842 114.554 0.300 0.000 2.864 183 T HA 0.345 3.369 4.350 -2.210 0.000 0.289 183 T C -0.056 174.751 174.700 0.179 0.000 1.082 183 T CA -0.990 61.204 62.100 0.157 0.000 1.009 183 T CB 1.576 70.475 68.868 0.051 0.000 1.234 183 T HN 0.416 nan 8.240 nan 0.000 0.526 184 N N -0.260 118.509 118.700 0.113 0.000 2.338 184 N HA 0.241 3.655 4.740 -2.210 0.000 0.251 184 N C 0.158 175.727 175.510 0.099 0.000 1.199 184 N CA -0.199 52.923 53.050 0.119 0.000 0.879 184 N CB 0.291 38.824 38.487 0.078 0.000 1.159 184 N HN 0.947 nan 8.380 nan 0.000 0.514 185 T N -4.136 110.450 114.554 0.053 0.000 2.724 185 T HA 0.378 3.403 4.350 -2.210 0.000 0.274 185 T C 0.997 175.509 174.700 -0.312 0.000 0.984 185 T CA -0.048 62.022 62.100 -0.051 0.000 1.024 185 T CB 0.728 69.542 68.868 -0.090 0.000 1.320 185 T HN -0.003 nan 8.240 nan 0.000 0.555 186 S N -0.193 115.108 115.700 -0.665 0.000 2.507 186 S HA 0.250 3.394 4.470 -2.210 0.000 0.235 186 S C 1.132 175.263 174.600 -0.782 0.000 0.988 186 S CA -0.012 57.275 58.200 -1.521 0.000 0.944 186 S CB -1.006 61.568 63.200 -1.043 0.000 0.762 186 S HN 1.147 nan 8.310 nan 0.000 0.526 187 A N 2.280 124.854 122.820 -0.411 0.000 2.425 187 A HA 0.442 3.436 4.320 -2.210 0.000 0.249 187 A C 0.126 177.539 177.584 -0.285 0.000 1.084 187 A CA -0.707 51.157 52.037 -0.289 0.000 0.781 187 A CB -0.062 18.813 19.000 -0.208 0.000 1.019 187 A HN 0.349 nan 8.150 nan 0.000 0.490 188 N N 0.980 119.431 118.700 -0.414 0.000 2.359 188 N HA 0.164 3.578 4.740 -2.210 0.000 0.261 188 N C -1.233 173.889 175.510 -0.646 0.000 1.267 188 N CA 1.138 53.685 53.050 -0.837 0.000 0.864 188 N CB -0.225 37.452 38.487 -1.351 0.000 1.063 188 N HN 0.530 nan 8.380 nan 0.000 0.474 189 Y N 0.112 120.226 120.300 -0.309 0.000 2.409 189 Y HA 0.256 3.482 4.550 -2.206 0.000 0.343 189 Y C 0.751 176.722 175.900 0.118 0.000 0.973 189 Y CA -1.022 56.901 58.100 -0.294 0.000 1.064 189 Y CB 1.211 39.271 38.460 -0.667 0.000 1.207 189 Y HN 0.410 nan 8.280 nan 0.000 0.452 190 N N 3.464 122.449 118.700 0.475 0.000 2.416 190 N HA -0.040 3.374 4.740 -2.210 0.000 0.265 190 N C 0.738 176.565 175.510 0.528 0.000 1.195 190 N CA 0.100 53.452 53.050 0.502 0.000 0.943 190 N CB 0.902 39.739 38.487 0.585 0.000 1.115 190 N HN 0.871 nan 8.380 nan 0.000 0.481 191 L N 6.505 128.007 121.223 0.464 0.000 2.083 191 L HA -0.085 2.929 4.340 -2.210 0.000 0.209 191 L C 1.834 178.785 176.870 0.135 0.000 1.083 191 L CA 1.612 56.606 54.840 0.255 0.000 0.752 191 L CB -0.809 41.291 42.059 0.069 0.000 0.899 191 L HN 0.631 nan 8.230 nan 0.000 0.433 192 F N -0.158 119.821 119.950 0.049 0.000 2.069 192 F HA -0.247 2.975 4.527 -2.174 0.000 0.298 192 F C 2.016 177.785 175.800 -0.052 0.000 1.113 192 F CA 2.060 60.047 58.000 -0.023 0.000 1.214 192 F CB -0.575 38.423 39.000 -0.003 0.000 0.978 192 F HN 0.049 nan 8.300 nan 0.000 0.474 193 L N -0.377 120.700 121.223 -0.242 0.000 1.989 193 L HA -0.247 2.767 4.340 -2.210 0.000 0.211 193 L C 2.451 179.258 176.870 -0.105 0.000 1.071 193 L CA 1.437 56.078 54.840 -0.332 0.000 0.749 193 L CB -1.105 40.901 42.059 -0.089 0.000 0.890 193 L HN 0.077 nan 8.230 nan 0.000 0.431 194 V N 0.242 120.246 119.914 0.151 0.000 2.255 194 V HA -0.336 2.458 4.120 -2.210 0.000 0.247 194 V C 2.791 178.893 176.094 0.013 0.000 1.051 194 V CA 2.001 64.411 62.300 0.183 0.000 1.018 194 V CB -1.022 31.036 31.823 0.392 0.000 0.641 194 V HN 0.509 nan 8.190 nan 0.000 0.445 195 A N -0.077 122.688 122.820 -0.092 0.000 1.908 195 A HA -0.149 2.845 4.320 -2.210 0.000 0.218 195 A C 2.457 179.568 177.584 -0.788 0.000 1.181 195 A CA 2.241 53.969 52.037 -0.515 0.000 0.627 195 A CB -0.910 17.684 19.000 -0.677 0.000 0.818 195 A HN 0.614 nan 8.150 nan 0.000 0.445 196 A N -0.702 121.827 122.820 -0.485 0.000 1.892 196 A HA -0.279 2.715 4.320 -2.210 0.000 0.218 196 A C 2.042 179.665 177.584 0.064 0.000 1.188 196 A CA 2.349 54.229 52.037 -0.261 0.000 0.631 196 A CB -1.014 17.676 19.000 -0.516 0.000 0.822 196 A HN 0.853 nan 8.150 nan 0.000 0.447 197 H N -0.673 118.342 119.070 -0.092 0.000 2.326 197 H HA -0.088 3.122 4.556 -2.242 0.000 0.301 197 H C 2.040 177.316 175.328 -0.087 0.000 1.081 197 H CA 1.652 57.702 56.048 0.005 0.000 1.334 197 H CB 0.034 29.808 29.762 0.020 0.000 1.385 197 H HN 0.379 nan 8.280 nan 0.000 0.504 198 E N 0.415 120.606 120.200 -0.014 0.000 2.097 198 E HA -0.178 2.846 4.350 -2.210 0.000 0.196 198 E C 2.066 178.644 176.600 -0.037 0.000 1.000 198 E CA 0.926 57.280 56.400 -0.077 0.000 0.804 198 E CB -0.504 29.016 29.700 -0.299 0.000 0.740 198 E HN 0.529 nan 8.360 nan 0.000 0.454 199 F N 0.704 120.575 119.950 -0.131 0.000 2.269 199 F HA -0.018 4.469 4.527 -0.067 0.000 0.301 199 F C 2.457 177.939 175.800 -0.530 0.000 1.082 199 F CA 0.814 58.643 58.000 -0.285 0.000 1.360 199 F CB -1.522 37.217 39.000 -0.436 0.000 1.041 199 F HN 0.067 nan 8.300 nan 0.000 0.512 200 G N -0.313 108.211 108.800 -0.460 0.000 2.446 200 G HA2 -0.262 2.373 3.960 -2.210 0.000 0.217 200 G HA3 -0.262 2.373 3.960 -2.210 0.000 0.217 200 G C 1.622 176.233 174.900 -0.483 0.000 1.168 200 G CA 1.082 45.654 45.100 -0.879 0.000 0.771 200 G HN 0.330 nan 8.290 nan 0.000 0.551 201 H N 0.902 119.824 119.070 -0.247 0.000 2.319 201 H HA -0.044 3.177 4.556 -2.226 0.000 0.299 201 H C 3.031 178.325 175.328 -0.056 0.000 1.092 201 H CA 1.455 57.400 56.048 -0.171 0.000 1.302 201 H CB -0.731 28.922 29.762 -0.182 0.000 1.373 201 H HN 0.274 nan 8.280 nan 0.000 0.497 202 S N 0.307 116.097 115.700 0.150 0.000 2.440 202 S HA -0.084 3.060 4.470 -2.210 0.000 0.240 202 S C 2.062 176.894 174.600 0.387 0.000 1.014 202 S CA 0.815 59.175 58.200 0.265 0.000 0.980 202 S CB -0.085 63.292 63.200 0.296 0.000 0.775 202 S HN 0.302 nan 8.310 nan 0.000 0.499 203 L N -0.934 120.418 121.223 0.214 0.000 2.731 203 L HA 0.345 3.359 4.340 -2.210 0.000 0.240 203 L C 1.531 178.557 176.870 0.261 0.000 1.120 203 L CA 0.407 55.454 54.840 0.345 0.000 0.913 203 L CB 0.386 42.499 42.059 0.091 0.000 1.213 203 L HN 0.447 nan 8.230 nan 0.000 0.515 204 G N 0.177 109.021 108.800 0.072 0.000 2.205 204 G HA2 -0.169 2.466 3.960 -2.210 0.000 0.180 204 G HA3 -0.169 2.466 3.960 -2.210 0.000 0.180 204 G C -0.196 174.687 174.900 -0.029 0.000 1.004 204 G CA -0.640 44.460 45.100 -0.001 0.000 0.670 204 G HN 0.042 nan 8.290 nan 0.000 0.496 205 L N 1.486 122.674 121.223 -0.058 0.000 2.418 205 L HA 0.786 3.801 4.340 -2.210 0.000 0.265 205 L C 0.963 177.821 176.870 -0.020 0.000 1.143 205 L CA 0.619 55.417 54.840 -0.070 0.000 0.809 205 L CB 1.346 43.310 42.059 -0.159 0.000 1.124 205 L HN 0.440 nan 8.230 nan 0.000 0.456 206 A N 1.199 124.016 122.820 -0.005 0.000 2.263 206 A HA 0.534 3.528 4.320 -2.210 0.000 0.318 206 A C -0.486 177.130 177.584 0.053 0.000 1.111 206 A CA -0.489 51.559 52.037 0.019 0.000 0.901 206 A CB 0.162 19.171 19.000 0.015 0.000 1.280 206 A HN 0.763 nan 8.150 nan 0.000 0.503 207 H N -0.214 118.930 119.070 0.123 0.000 2.690 207 H HA 0.353 3.581 4.556 -2.214 0.000 0.365 207 H C 0.582 175.952 175.328 0.071 0.000 1.142 207 H CA 0.871 56.979 56.048 0.100 0.000 1.417 207 H CB 0.829 30.650 29.762 0.097 0.000 1.446 207 H HN 0.625 nan 8.280 nan 0.000 0.599 208 S N 0.417 116.263 115.700 0.242 0.000 2.593 208 S HA 0.116 3.260 4.470 -2.210 0.000 0.297 208 S C 1.055 175.764 174.600 0.182 0.000 1.112 208 S CA -0.327 57.983 58.200 0.184 0.000 1.043 208 S CB 1.182 64.495 63.200 0.188 0.000 1.054 208 S HN 0.731 nan 8.310 nan 0.000 0.516 209 S N 1.548 117.345 115.700 0.163 0.000 2.558 209 S HA 0.077 3.221 4.470 -2.210 0.000 0.217 209 S C 0.253 175.020 174.600 0.278 0.000 0.975 209 S CA -0.085 58.229 58.200 0.190 0.000 0.912 209 S CB -0.347 62.923 63.200 0.117 0.000 0.776 209 S HN 0.757 nan 8.310 nan 0.000 0.526 210 D N 3.546 124.084 120.400 0.231 0.000 2.338 210 D HA 0.221 3.535 4.640 -2.210 0.000 0.255 210 D C -1.528 174.793 176.300 0.036 0.000 1.237 210 D CA -2.240 51.835 54.000 0.126 0.000 0.883 210 D CB 1.569 42.418 40.800 0.081 0.000 1.087 210 D HN 0.079 nan 8.370 nan 0.000 0.485 211 P HA -0.012 nan 4.420 nan 0.000 0.228 211 P C 1.017 178.023 177.300 -0.490 0.000 1.151 211 P CA 0.537 63.107 63.100 -0.884 0.000 0.770 211 P CB 0.313 31.653 31.700 -0.600 0.000 0.786 212 G N -0.730 107.941 108.800 -0.216 0.000 2.887 212 G HA2 0.299 2.933 3.960 -2.210 0.000 0.211 212 G HA3 0.299 2.933 3.960 -2.210 0.000 0.211 212 G C 0.646 175.520 174.900 -0.043 0.000 1.152 212 G CA 0.279 45.308 45.100 -0.119 0.000 0.769 212 G HN 0.429 nan 8.290 nan 0.000 0.541 213 A N 0.211 123.037 122.820 0.010 0.000 2.386 213 A HA 0.485 3.479 4.320 -2.210 0.000 0.248 213 A C 1.430 179.095 177.584 0.136 0.000 1.082 213 A CA -0.411 51.677 52.037 0.084 0.000 0.789 213 A CB 0.607 19.690 19.000 0.138 0.000 1.025 213 A HN 0.365 nan 8.150 nan 0.000 0.490 214 L N 1.792 123.100 121.223 0.142 0.000 2.042 214 L HA -0.132 2.883 4.340 -2.210 0.000 0.210 214 L C 1.822 178.900 176.870 0.348 0.000 1.076 214 L CA 2.018 56.975 54.840 0.195 0.000 0.749 214 L CB -0.429 41.713 42.059 0.138 0.000 0.893 214 L HN 0.667 nan 8.230 nan 0.000 0.432 215 M N -1.143 118.629 119.600 0.288 0.000 2.686 215 M HA -0.020 3.134 4.480 -2.210 0.000 0.246 215 M C 0.117 176.660 176.300 0.406 0.000 1.096 215 M CA -0.253 55.207 55.300 0.266 0.000 1.076 215 M CB -1.785 30.890 32.600 0.126 0.000 1.504 215 M HN 0.190 nan 8.290 nan 0.000 0.524 216 Y N 3.005 123.429 120.300 0.207 0.000 2.811 216 Y HA -0.016 3.205 4.550 -2.214 0.000 0.334 216 Y C -1.285 174.633 175.900 0.030 0.000 1.247 216 Y CA -0.870 57.288 58.100 0.097 0.000 1.526 216 Y CB 0.397 38.884 38.460 0.045 0.000 1.284 216 Y HN 0.080 nan 8.280 nan 0.000 0.586 217 P HA -0.119 nan 4.420 nan 0.000 0.218 217 P C -0.852 176.252 177.300 -0.327 0.000 1.149 217 P CA 1.449 64.101 63.100 -0.746 0.000 0.817 217 P CB 0.208 31.397 31.700 -0.852 0.000 0.785 218 N N -1.307 117.301 118.700 -0.153 0.000 2.443 218 N HA 0.203 3.617 4.740 -2.210 0.000 0.295 218 N C -0.721 174.882 175.510 0.155 0.000 1.076 218 N CA -0.828 52.254 53.050 0.054 0.000 0.919 218 N CB 0.648 39.221 38.487 0.143 0.000 1.176 218 N HN -0.054 nan 8.380 nan 0.000 0.487 219 Y N 1.997 122.306 120.300 0.017 0.000 2.511 219 Y HA 0.352 3.566 4.550 -2.226 0.000 0.332 219 Y C -0.632 175.334 175.900 0.109 0.000 1.177 219 Y CA -0.524 57.606 58.100 0.050 0.000 1.422 219 Y CB 0.377 38.883 38.460 0.077 0.000 1.271 219 Y HN 0.515 nan 8.280 nan 0.000 0.550 220 A N 7.177 129.701 122.820 -0.494 0.000 2.437 220 A HA 0.429 3.423 4.320 -2.210 0.000 0.293 220 A C -1.668 175.580 177.584 -0.558 0.000 1.038 220 A CA -0.715 51.090 52.037 -0.386 0.000 0.708 220 A CB 0.272 19.184 19.000 -0.148 0.000 1.251 220 A HN 0.755 nan 8.150 nan 0.000 0.409 221 F N 2.124 121.784 119.950 -0.484 0.000 2.518 221 F HA 0.569 3.767 4.527 -2.215 0.000 0.359 221 F C 0.591 176.301 175.800 -0.149 0.000 1.118 221 F CA 0.723 58.550 58.000 -0.288 0.000 1.287 221 F CB 0.569 39.527 39.000 -0.069 0.000 1.132 221 F HN 0.612 nan 8.300 nan 0.000 0.587 222 R N 3.573 123.426 120.500 -1.079 0.000 2.628 222 R HA 0.257 3.272 4.340 -2.210 0.000 0.288 222 R C -0.986 174.695 176.300 -1.033 0.000 0.980 222 R CA -1.063 54.591 56.100 -0.744 0.000 0.891 222 R CB 1.460 31.593 30.300 -0.279 0.000 1.188 222 R HN 0.493 nan 8.270 nan 0.000 0.450 223 E N 1.562 121.455 120.200 -0.511 0.000 2.652 223 E HA -0.084 2.940 4.350 -2.210 0.000 0.255 223 E C 0.679 177.223 176.600 -0.094 0.000 0.952 223 E CA 0.655 56.923 56.400 -0.221 0.000 0.947 223 E CB 0.459 30.146 29.700 -0.021 0.000 0.912 223 E HN 0.779 nan 8.360 nan 0.000 0.489 224 T N -1.342 113.203 114.554 -0.015 0.000 3.037 224 T HA -0.083 2.941 4.350 -2.210 0.000 0.252 224 T C 1.710 176.442 174.700 0.054 0.000 1.073 224 T CA 0.523 62.665 62.100 0.071 0.000 1.091 224 T CB -0.032 68.889 68.868 0.088 0.000 0.935 224 T HN 0.317 nan 8.240 nan 0.000 0.488 225 S N 3.569 119.292 115.700 0.039 0.000 2.380 225 S HA -0.209 2.935 4.470 -2.210 0.000 0.229 225 S C 1.406 176.019 174.600 0.022 0.000 1.050 225 S CA 1.386 59.594 58.200 0.014 0.000 1.100 225 S CB -0.726 62.489 63.200 0.025 0.000 0.984 225 S HN 0.633 nan 8.310 nan 0.000 0.434 226 N N 0.125 118.855 118.700 0.049 0.000 2.535 226 N HA 0.218 3.632 4.740 -2.210 0.000 0.294 226 N C -1.133 174.414 175.510 0.062 0.000 1.408 226 N CA -0.191 52.884 53.050 0.041 0.000 0.927 226 N CB 0.379 38.872 38.487 0.010 0.000 1.276 226 N HN 0.391 nan 8.380 nan 0.000 0.505 227 Y N 2.961 123.270 120.300 0.014 0.000 2.721 227 Y HA -0.074 3.151 4.550 -2.208 0.000 0.329 227 Y C 0.703 176.628 175.900 0.041 0.000 1.211 227 Y CA 0.125 58.254 58.100 0.048 0.000 1.512 227 Y CB 0.315 38.886 38.460 0.185 0.000 1.249 227 Y HN 0.104 nan 8.280 nan 0.000 0.549 228 S N 5.432 120.768 115.700 -0.606 0.000 2.599 228 S HA 0.579 3.724 4.470 -2.210 0.000 0.287 228 S C -1.092 173.047 174.600 -0.768 0.000 1.105 228 S CA -1.213 56.716 58.200 -0.452 0.000 0.899 228 S CB 1.102 64.159 63.200 -0.239 0.000 1.100 228 S HN 0.676 nan 8.310 nan 0.000 0.482 229 L N 2.078 123.020 121.223 -0.469 0.000 2.540 229 L HA 0.227 3.241 4.340 -2.210 0.000 0.276 229 L C -2.019 174.656 176.870 -0.326 0.000 1.212 229 L CA -1.236 53.352 54.840 -0.421 0.000 0.893 229 L CB -0.340 41.491 42.059 -0.381 0.000 1.138 229 L HN 0.526 nan 8.230 nan 0.000 0.491 230 P HA -0.048 nan 4.420 nan 0.000 0.268 230 P C 0.075 177.321 177.300 -0.090 0.000 1.208 230 P CA -0.205 62.807 63.100 -0.146 0.000 0.777 230 P CB 0.540 32.194 31.700 -0.076 0.000 0.875 231 Q N 1.366 121.130 119.800 -0.061 0.000 2.170 231 Q HA -0.211 2.803 4.340 -2.210 0.000 0.203 231 Q C 1.485 177.490 176.000 0.007 0.000 0.976 231 Q CA 1.835 57.621 55.803 -0.028 0.000 0.858 231 Q CB -0.876 27.849 28.738 -0.022 0.000 0.907 231 Q HN 0.473 nan 8.270 nan 0.000 0.433 232 D N -0.480 119.929 120.400 0.016 0.000 2.149 232 D HA -0.165 3.149 4.640 -2.210 0.000 0.198 232 D C 0.971 177.323 176.300 0.087 0.000 0.990 232 D CA 1.518 55.548 54.000 0.051 0.000 0.839 232 D CB 0.065 40.900 40.800 0.059 0.000 0.948 232 D HN 0.354 nan 8.370 nan 0.000 0.460 233 D N -0.398 120.052 120.400 0.082 0.000 2.194 233 D HA -0.054 3.260 4.640 -2.210 0.000 0.204 233 D C 2.262 178.689 176.300 0.211 0.000 0.964 233 D CA 0.367 54.467 54.000 0.167 0.000 0.846 233 D CB 0.167 41.016 40.800 0.081 0.000 0.962 233 D HN 0.375 nan 8.370 nan 0.000 0.490 234 I N 1.784 122.414 120.570 0.100 0.000 2.163 234 I HA -0.261 2.583 4.170 -2.210 0.000 0.243 234 I C 2.017 178.215 176.117 0.135 0.000 1.085 234 I CA 1.120 62.488 61.300 0.113 0.000 1.347 234 I CB -0.229 37.797 38.000 0.044 0.000 1.044 234 I HN -0.173 nan 8.210 nan 0.000 0.408 235 D N 1.155 121.615 120.400 0.101 0.000 2.133 235 D HA -0.171 3.143 4.640 -2.210 0.000 0.195 235 D C 2.133 178.501 176.300 0.113 0.000 0.997 235 D CA 1.660 55.715 54.000 0.091 0.000 0.840 235 D CB -0.736 40.106 40.800 0.070 0.000 0.947 235 D HN 0.433 nan 8.370 nan 0.000 0.452 236 G N 0.908 109.794 108.800 0.144 0.000 2.587 236 G HA2 -0.286 2.348 3.960 -2.210 0.000 0.217 236 G HA3 -0.286 2.348 3.960 -2.210 0.000 0.217 236 G C 1.655 176.662 174.900 0.178 0.000 1.240 236 G CA 0.743 45.937 45.100 0.156 0.000 0.794 236 G HN 0.295 nan 8.290 nan 0.000 0.580 237 I N 0.396 121.135 120.570 0.280 0.000 2.614 237 I HA -0.068 2.776 4.170 -2.210 0.000 0.258 237 I C 2.689 178.977 176.117 0.285 0.000 1.189 237 I CA 0.960 62.459 61.300 0.332 0.000 1.462 237 I CB -0.055 38.226 38.000 0.468 0.000 1.092 237 I HN 0.158 nan 8.210 nan 0.000 0.442 238 Q N -0.008 119.914 119.800 0.203 0.000 2.172 238 Q HA -0.022 2.992 4.340 -2.210 0.000 0.200 238 Q C 2.311 178.372 176.000 0.101 0.000 0.964 238 Q CA 1.377 57.271 55.803 0.152 0.000 0.855 238 Q CB -0.282 28.526 28.738 0.118 0.000 0.918 238 Q HN 0.618 nan 8.270 nan 0.000 0.444 239 A N 0.620 123.486 122.820 0.077 0.000 1.968 239 A HA -0.085 2.910 4.320 -2.210 0.000 0.217 239 A C 2.029 179.599 177.584 -0.023 0.000 1.169 239 A CA 0.761 52.816 52.037 0.029 0.000 0.638 239 A CB -0.345 18.671 19.000 0.027 0.000 0.812 239 A HN 0.260 nan 8.150 nan 0.000 0.446 240 I N -2.921 117.619 120.570 -0.050 0.000 2.296 240 I HA -0.123 2.722 4.170 -2.210 0.000 0.242 240 I C 1.909 177.786 176.117 -0.400 0.000 1.087 240 I CA 1.296 62.432 61.300 -0.273 0.000 1.393 240 I CB -0.193 37.569 38.000 -0.398 0.000 1.093 240 I HN 0.368 nan 8.210 nan 0.000 0.421 241 Y N 0.426 120.765 120.300 0.066 0.000 2.430 241 Y HA 0.369 3.592 4.550 -2.212 0.000 0.254 241 Y C 1.634 177.569 175.900 0.057 0.000 1.088 241 Y CA -0.363 57.777 58.100 0.066 0.000 1.267 241 Y CB -0.365 38.146 38.460 0.086 0.000 1.204 241 Y HN -0.034 nan 8.280 nan 0.000 0.515 242 G N 0.000 108.912 108.800 0.187 0.000 5.446 242 G HA2 0.000 2.634 3.960 -2.210 0.000 0.244 242 G HA3 0.000 2.634 3.960 -2.210 0.000 0.244 242 G CA 0.000 45.177 45.100 0.129 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925