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 2j0y_1_B DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.444 175.510 -0.110 0.000 1.280 71 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 71 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 72 P HA 0.157 nan 4.420 nan 0.000 0.223 72 P C 1.820 178.762 177.300 -0.597 0.000 1.151 72 P CA 0.588 63.549 63.100 -0.232 0.000 0.787 72 P CB 0.033 31.686 31.700 -0.079 0.000 0.788 73 c N -0.587 117.678 118.600 -0.558 0.000 2.432 73 c HA -0.101 4.468 4.570 -0.002 0.000 0.277 73 c C 2.431 176.241 174.090 -0.468 0.000 1.249 73 c CA 0.692 56.588 56.329 -0.722 0.000 1.725 73 c CB -1.644 40.724 42.510 -0.237 0.000 2.028 73 c HN 0.122 nan 8.230 nan 0.000 0.477 74 L N 0.776 121.839 121.223 -0.267 0.000 2.313 74 L HA -0.010 4.329 4.340 -0.002 0.000 0.214 74 L C 2.656 179.434 176.870 -0.153 0.000 1.119 74 L CA 1.892 56.634 54.840 -0.164 0.000 0.809 74 L CB -0.660 41.336 42.059 -0.105 0.000 0.933 74 L HN 0.649 nan 8.230 nan 0.000 0.449 75 T N -3.988 110.454 114.554 -0.187 0.000 3.015 75 T HA 0.139 4.487 4.350 -0.002 0.000 0.250 75 T C 1.141 175.760 174.700 -0.134 0.000 1.057 75 T CA 0.277 62.299 62.100 -0.131 0.000 1.066 75 T CB -0.113 68.698 68.868 -0.095 0.000 0.959 75 T HN 0.187 nan 8.240 nan 0.000 0.488 76 G N 3.207 111.858 108.800 -0.249 0.000 2.667 76 G HA2 0.507 4.466 3.960 -0.002 0.000 0.250 76 G HA3 0.507 4.466 3.960 -0.002 0.000 0.250 76 G C -2.539 172.356 174.900 -0.009 0.000 1.212 76 G CA -1.193 43.829 45.100 -0.129 0.000 0.874 76 G HN 0.267 nan 8.290 nan 0.000 0.561 77 P HA 0.291 nan 4.420 nan 0.000 0.277 77 P C -0.120 177.238 177.300 0.096 0.000 1.240 77 P CA -0.497 62.629 63.100 0.042 0.000 0.798 77 P CB 1.527 33.212 31.700 -0.024 0.000 0.979 78 R N -0.147 120.372 120.500 0.031 0.000 2.307 78 R HA 0.203 4.541 4.340 -0.002 0.000 0.200 78 R C 0.908 177.204 176.300 -0.007 0.000 0.893 78 R CA 0.542 56.665 56.100 0.038 0.000 1.042 78 R CB -0.571 29.740 30.300 0.019 0.000 1.059 78 R HN 0.642 nan 8.270 nan 0.000 0.530 79 T N -4.371 110.159 114.554 -0.041 0.000 2.841 79 T HA 0.226 4.575 4.350 -0.002 0.000 0.296 79 T C 1.023 175.658 174.700 -0.109 0.000 1.166 79 T CA -0.731 61.329 62.100 -0.066 0.000 1.007 79 T CB 1.589 70.413 68.868 -0.073 0.000 1.253 79 T HN -0.030 nan 8.240 nan 0.000 0.511 80 c N 0.459 118.987 118.600 -0.121 0.000 2.432 80 c HA 0.062 4.631 4.570 -0.002 0.000 0.280 80 c C 2.672 176.649 174.090 -0.189 0.000 1.353 80 c CA 0.952 57.178 56.329 -0.172 0.000 1.766 80 c CB -1.207 41.227 42.510 -0.127 0.000 1.924 80 c HN 1.060 nan 8.230 nan 0.000 0.509 81 K N 1.679 121.976 120.400 -0.172 0.000 2.057 81 K HA -0.119 4.199 4.320 -0.002 0.000 0.207 81 K C 1.419 177.929 176.600 -0.149 0.000 1.049 81 K CA 1.791 57.971 56.287 -0.179 0.000 0.931 81 K CB -0.505 31.883 32.500 -0.186 0.000 0.714 81 K HN 0.349 nan 8.250 nan 0.000 0.440 82 D N 0.292 120.615 120.400 -0.128 0.000 2.123 82 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 82 D C 1.900 178.125 176.300 -0.125 0.000 0.992 82 D CA 1.197 55.133 54.000 -0.106 0.000 0.833 82 D CB -0.172 40.579 40.800 -0.082 0.000 0.954 82 D HN 0.189 nan 8.370 nan 0.000 0.455 83 L N 0.019 121.131 121.223 -0.185 0.000 2.017 83 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 83 L C 2.371 179.135 176.870 -0.178 0.000 1.073 83 L CA 0.527 55.215 54.840 -0.253 0.000 0.745 83 L CB -0.330 41.415 42.059 -0.523 0.000 0.894 83 L HN 0.090 nan 8.230 nan 0.000 0.432 84 L N -0.106 120.983 121.223 -0.223 0.000 2.079 84 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 84 L C 1.910 178.624 176.870 -0.260 0.000 1.081 84 L CA 1.904 56.587 54.840 -0.261 0.000 0.752 84 L CB -0.704 41.247 42.059 -0.180 0.000 0.896 84 L HN 0.222 nan 8.230 nan 0.000 0.433 85 D N -0.296 120.010 120.400 -0.158 0.000 2.218 85 D HA -0.138 4.500 4.640 -0.002 0.000 0.204 85 D C 1.955 178.194 176.300 -0.100 0.000 0.976 85 D CA 1.077 55.013 54.000 -0.107 0.000 0.853 85 D CB -0.113 40.641 40.800 -0.078 0.000 0.939 85 D HN 0.392 nan 8.370 nan 0.000 0.481 86 R N -0.493 119.954 120.500 -0.088 0.000 2.335 86 R HA 0.293 4.632 4.340 -0.002 0.000 0.223 86 R C 1.001 177.208 176.300 -0.154 0.000 0.940 86 R CA 0.452 56.524 56.100 -0.046 0.000 1.086 86 R CB 0.380 30.716 30.300 0.061 0.000 1.073 86 R HN 0.099 nan 8.270 nan 0.000 0.504 87 G N 0.904 109.491 108.800 -0.355 0.000 2.142 87 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.225 87 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.225 87 G C -0.772 173.616 174.900 -0.853 0.000 1.015 87 G CA -0.420 44.286 45.100 -0.658 0.000 0.716 87 G HN 0.459 nan 8.290 nan 0.000 0.508 88 H N -0.497 118.178 119.070 -0.660 0.000 2.787 88 H HA 0.529 5.084 4.556 -0.002 0.000 0.275 88 H C 0.701 175.758 175.328 -0.451 0.000 1.183 88 H CA -0.531 55.275 56.048 -0.404 0.000 1.290 88 H CB 0.200 29.777 29.762 -0.308 0.000 1.438 88 H HN 0.197 nan 8.280 nan 0.000 0.487 89 F N 1.227 121.212 119.950 0.058 0.000 2.746 89 F HA 0.125 4.650 4.527 -0.002 0.000 0.297 89 F C 0.034 175.867 175.800 0.056 0.000 1.113 89 F CA -0.148 57.874 58.000 0.037 0.000 1.367 89 F CB 0.361 39.366 39.000 0.008 0.000 1.111 89 F HN 0.323 nan 8.300 nan 0.000 0.590 90 L N 0.084 121.441 121.223 0.224 0.000 2.289 90 L HA 0.335 4.674 4.340 -0.002 0.000 0.285 90 L C 0.586 177.563 176.870 0.178 0.000 1.049 90 L CA -0.630 54.317 54.840 0.179 0.000 0.804 90 L CB 1.098 43.251 42.059 0.157 0.000 1.195 90 L HN -0.174 nan 8.230 nan 0.000 0.428 91 S N 1.434 117.209 115.700 0.125 0.000 2.573 91 S HA 0.683 5.152 4.470 -0.002 0.000 0.277 91 S C 0.404 175.060 174.600 0.094 0.000 1.346 91 S CA 0.292 58.548 58.200 0.094 0.000 1.034 91 S CB 0.754 63.981 63.200 0.045 0.000 0.879 91 S HN 1.006 nan 8.310 nan 0.000 0.528 92 G N 0.640 109.462 108.800 0.037 0.000 2.337 92 G HA2 0.263 4.221 3.960 -0.002 0.000 0.298 92 G HA3 0.263 4.221 3.960 -0.002 0.000 0.298 92 G C -2.226 172.566 174.900 -0.181 0.000 1.335 92 G CA -1.169 43.904 45.100 -0.046 0.000 0.875 92 G HN 0.567 nan 8.290 nan 0.000 0.579 93 W N 0.876 122.074 121.300 -0.170 0.000 2.335 93 W HA 0.686 5.345 4.660 -0.002 0.000 0.306 93 W C 0.286 176.601 176.519 -0.340 0.000 1.216 93 W CA 0.183 57.425 57.345 -0.171 0.000 1.237 93 W CB 0.873 30.231 29.460 -0.170 0.000 1.243 93 W HN 0.573 nan 8.180 nan 0.000 0.493 94 H N -0.182 118.917 119.070 0.049 0.000 2.865 94 H HA 0.437 4.992 4.556 -0.002 0.000 0.372 94 H C -0.073 175.233 175.328 -0.037 0.000 1.173 94 H CA -1.063 54.969 56.048 -0.028 0.000 1.147 94 H CB 1.803 31.481 29.762 -0.140 0.000 1.805 94 H HN 0.188 nan 8.280 nan 0.000 0.553 95 T N 1.749 116.336 114.554 0.056 0.000 2.845 95 T HA 0.591 4.939 4.350 -0.002 0.000 0.288 95 T C -0.005 174.634 174.700 -0.102 0.000 0.980 95 T CA -0.654 61.408 62.100 -0.064 0.000 1.071 95 T CB -0.147 68.638 68.868 -0.138 0.000 0.941 95 T HN 0.560 nan 8.240 nan 0.000 0.487 96 I N 1.082 121.550 120.570 -0.171 0.000 3.108 96 I HA 0.674 4.843 4.170 -0.002 0.000 0.312 96 I C -1.636 174.331 176.117 -0.250 0.000 1.095 96 I CA -1.782 59.460 61.300 -0.097 0.000 1.000 96 I CB 1.919 39.891 38.000 -0.046 0.000 1.229 96 I HN 0.491 nan 8.210 nan 0.000 0.454 97 Y N 2.953 123.236 120.300 -0.028 0.000 2.334 97 Y HA 0.560 5.109 4.550 -0.002 0.000 0.336 97 Y C 0.121 176.007 175.900 -0.024 0.000 0.960 97 Y CA -0.622 57.465 58.100 -0.021 0.000 1.164 97 Y CB 1.351 39.799 38.460 -0.020 0.000 1.155 97 Y HN 0.382 nan 8.280 nan 0.000 0.478 98 L N 5.535 126.791 121.223 0.055 0.000 2.483 98 L HA 0.009 4.347 4.340 -0.002 0.000 0.277 98 L C -1.214 175.687 176.870 0.051 0.000 1.248 98 L CA -1.204 53.654 54.840 0.030 0.000 0.825 98 L CB 0.256 42.316 42.059 0.002 0.000 1.096 98 L HN 0.443 nan 8.230 nan 0.000 0.512 99 P HA -0.176 nan 4.420 nan 0.000 0.220 99 P C 0.481 177.794 177.300 0.022 0.000 1.144 99 P CA 1.203 64.311 63.100 0.012 0.000 0.800 99 P CB -0.028 31.665 31.700 -0.013 0.000 0.772 100 D N -2.694 117.724 120.400 0.029 0.000 2.328 100 D HA 0.003 4.641 4.640 -0.002 0.000 0.221 100 D C 0.397 176.730 176.300 0.054 0.000 1.072 100 D CA -0.448 53.573 54.000 0.035 0.000 0.850 100 D CB -1.115 39.705 40.800 0.033 0.000 0.922 100 D HN 0.081 nan 8.370 nan 0.000 0.516 101 c N -0.315 118.334 118.600 0.083 0.000 4.933 101 c HA -0.197 4.372 4.570 -0.002 0.000 0.249 101 c C 0.824 175.032 174.090 0.197 0.000 1.406 101 c CA 0.033 56.450 56.329 0.148 0.000 1.505 101 c CB -2.624 39.939 42.510 0.089 0.000 1.870 101 c HN 0.619 nan 8.230 nan 0.000 0.651 102 R N 2.366 122.925 120.500 0.099 0.000 2.421 102 R HA 0.267 4.606 4.340 -0.002 0.000 0.305 102 R C -1.954 174.313 176.300 -0.055 0.000 1.039 102 R CA -0.487 55.637 56.100 0.041 0.000 1.003 102 R CB 0.624 30.932 30.300 0.014 0.000 0.959 102 R HN 0.342 nan 8.270 nan 0.000 0.427 103 P HA 0.013 nan 4.420 nan 0.000 0.268 103 P C -1.016 176.136 177.300 -0.247 0.000 1.205 103 P CA 0.084 62.918 63.100 -0.443 0.000 0.771 103 P CB 0.817 32.281 31.700 -0.395 0.000 0.858 104 L N 2.176 123.248 121.223 -0.251 0.000 2.516 104 L HA 0.254 4.592 4.340 -0.002 0.000 0.267 104 L C -0.595 176.220 176.870 -0.093 0.000 0.957 104 L CA -0.416 54.346 54.840 -0.129 0.000 0.860 104 L CB 2.316 44.324 42.059 -0.085 0.000 1.265 104 L HN 0.258 nan 8.230 nan 0.000 0.403 105 T N 4.205 118.735 114.554 -0.041 0.000 2.727 105 T HA 0.364 4.713 4.350 -0.002 0.000 0.295 105 T C 0.067 174.898 174.700 0.217 0.000 0.915 105 T CA -0.201 61.932 62.100 0.055 0.000 1.066 105 T CB 0.626 69.507 68.868 0.021 0.000 0.891 105 T HN 0.424 nan 8.240 nan 0.000 0.516 106 V N 2.352 122.365 119.914 0.166 0.000 3.019 106 V HA 0.763 4.882 4.120 -0.002 0.000 0.317 106 V C -0.469 175.407 176.094 -0.364 0.000 1.094 106 V CA -1.489 60.816 62.300 0.009 0.000 1.000 106 V CB 1.723 33.513 31.823 -0.055 0.000 1.060 106 V HN 0.566 nan 8.190 nan 0.000 0.443 107 L N 3.064 123.662 121.223 -1.042 0.000 2.260 107 L HA 0.585 4.924 4.340 -0.002 0.000 0.289 107 L C -0.161 176.429 176.870 -0.466 0.000 1.057 107 L CA 0.163 54.233 54.840 -1.284 0.000 0.811 107 L CB -0.010 41.122 42.059 -1.545 0.000 1.184 107 L HN 0.933 nan 8.230 nan 0.000 0.429 108 c N 3.935 122.380 118.600 -0.258 0.000 2.307 108 c HA 0.352 4.921 4.570 -0.002 0.000 0.340 108 c C 0.118 174.177 174.090 -0.053 0.000 1.275 108 c CA -0.790 55.478 56.329 -0.102 0.000 1.811 108 c CB 0.422 42.873 42.510 -0.099 0.000 2.372 108 c HN 0.720 nan 8.230 nan 0.000 0.531 109 D N 3.676 124.087 120.400 0.019 0.000 2.396 109 D HA 0.257 4.896 4.640 -0.002 0.000 0.225 109 D C 0.518 176.894 176.300 0.126 0.000 1.121 109 D CA -0.287 53.752 54.000 0.066 0.000 0.853 109 D CB 0.718 41.559 40.800 0.067 0.000 1.043 109 D HN 0.348 nan 8.370 nan 0.000 0.500 110 M N 2.297 121.949 119.600 0.085 0.000 2.428 110 M HA 0.086 4.564 4.480 -0.002 0.000 0.239 110 M C 0.821 177.189 176.300 0.113 0.000 1.121 110 M CA 0.128 55.482 55.300 0.089 0.000 1.019 110 M CB -0.051 32.596 32.600 0.080 0.000 1.485 110 M HN 0.277 nan 8.290 nan 0.000 0.484 111 D N 0.376 120.835 120.400 0.099 0.000 2.379 111 D HA 0.040 4.678 4.640 -0.002 0.000 0.218 111 D C -0.072 176.261 176.300 0.054 0.000 1.006 111 D CA 0.828 54.868 54.000 0.066 0.000 0.893 111 D CB 0.726 41.549 40.800 0.037 0.000 1.019 111 D HN 0.071 nan 8.370 nan 0.000 0.503 112 T N 0.819 115.417 114.554 0.074 0.000 2.806 112 T HA 0.152 4.500 4.350 -0.002 0.000 0.290 112 T C -0.357 174.424 174.700 0.135 0.000 0.966 112 T CA -0.321 61.784 62.100 0.009 0.000 1.060 112 T CB 1.240 70.023 68.868 -0.142 0.000 0.927 112 T HN 0.040 nan 8.240 nan 0.000 0.485 113 D N 1.844 122.265 120.400 0.035 0.000 2.686 113 D HA -0.206 4.433 4.640 -0.002 0.000 0.235 113 D C 1.269 177.687 176.300 0.196 0.000 1.160 113 D CA 1.980 56.036 54.000 0.093 0.000 0.645 113 D CB -1.289 39.574 40.800 0.105 0.000 1.039 113 D HN 1.135 nan 8.370 nan 0.000 0.423 114 G N -1.515 107.348 108.800 0.105 0.000 2.253 114 G HA2 0.041 3.999 3.960 -0.002 0.000 0.251 114 G HA3 0.041 3.999 3.960 -0.002 0.000 0.251 114 G C 1.433 176.365 174.900 0.054 0.000 0.998 114 G CA 0.734 45.869 45.100 0.058 0.000 0.621 114 G HN 1.843 nan 8.290 nan 0.000 0.524 115 G N -1.044 107.843 108.800 0.146 0.000 2.782 115 G HA2 0.454 4.413 3.960 -0.002 0.000 0.228 115 G HA3 0.454 4.413 3.960 -0.002 0.000 0.228 115 G C 1.458 176.263 174.900 -0.158 0.000 1.372 115 G CA 1.299 46.469 45.100 0.117 0.000 0.862 115 G HN 2.588 nan 8.290 nan 0.000 0.547 116 G N -2.431 106.295 108.800 -0.123 0.000 2.132 116 G HA2 -0.100 3.858 3.960 -0.002 0.000 0.228 116 G HA3 -0.100 3.858 3.960 -0.002 0.000 0.228 116 G C 0.249 174.972 174.900 -0.296 0.000 1.000 116 G CA 0.878 45.832 45.100 -0.242 0.000 0.693 116 G HN 1.533 nan 8.290 nan 0.000 0.515 117 W N 0.467 121.723 121.300 -0.074 0.000 2.365 117 W HA 0.620 5.279 4.660 -0.002 0.000 0.316 117 W C 0.546 177.016 176.519 -0.082 0.000 1.164 117 W CA -0.488 56.816 57.345 -0.068 0.000 1.204 117 W CB 1.262 30.676 29.460 -0.076 0.000 1.213 117 W HN 0.047 nan 8.180 nan 0.000 0.539 118 T N 2.877 117.544 114.554 0.189 0.000 2.744 118 T HA 0.350 4.699 4.350 -0.002 0.000 0.291 118 T C -0.322 174.448 174.700 0.116 0.000 0.957 118 T CA -0.609 61.546 62.100 0.091 0.000 1.002 118 T CB 0.563 69.479 68.868 0.080 0.000 0.919 118 T HN 0.094 nan 8.240 nan 0.000 0.468 119 V N 5.705 125.633 119.914 0.024 0.000 2.406 119 V HA 0.267 4.386 4.120 -0.002 0.000 0.272 119 V C 0.555 176.722 176.094 0.123 0.000 1.043 119 V CA -0.400 61.888 62.300 -0.020 0.000 0.915 119 V CB 0.109 31.914 31.823 -0.030 0.000 0.988 119 V HN 0.974 nan 8.190 nan 0.000 0.466 120 F N 1.316 121.259 119.950 -0.013 0.000 2.704 120 F HA 0.492 5.018 4.527 -0.002 0.000 0.304 120 F C 0.508 176.158 175.800 -0.251 0.000 1.094 120 F CA -0.134 57.823 58.000 -0.071 0.000 1.275 120 F CB 0.355 39.213 39.000 -0.237 0.000 1.073 120 F HN 0.433 nan 8.300 nan 0.000 0.586 121 Q N 1.881 121.340 119.800 -0.569 0.000 2.315 121 Q HA 0.498 4.837 4.340 -0.002 0.000 0.273 121 Q C -1.674 173.973 176.000 -0.588 0.000 1.053 121 Q CA -0.591 54.944 55.803 -0.447 0.000 0.817 121 Q CB 2.953 31.667 28.738 -0.040 0.000 1.326 121 Q HN 0.548 nan 8.270 nan 0.000 0.423 122 R N 2.555 122.681 120.500 -0.624 0.000 2.515 122 R HA 0.466 4.805 4.340 -0.002 0.000 0.278 122 R C -1.406 174.774 176.300 -0.200 0.000 1.107 122 R CA -0.503 55.345 56.100 -0.420 0.000 0.945 122 R CB 1.150 31.183 30.300 -0.445 0.000 1.219 122 R HN 0.511 nan 8.270 nan 0.000 0.434 123 R N 3.216 123.624 120.500 -0.153 0.000 2.670 123 R HA 0.484 4.823 4.340 -0.002 0.000 0.289 123 R C -0.503 175.806 176.300 0.014 0.000 0.965 123 R CA -0.715 55.339 56.100 -0.077 0.000 0.899 123 R CB 2.012 32.261 30.300 -0.084 0.000 1.173 123 R HN 0.461 nan 8.270 nan 0.000 0.456 124 V N 0.806 120.739 119.914 0.031 0.000 3.289 124 V HA -0.010 4.109 4.120 -0.002 0.000 0.262 124 V C -0.610 175.461 176.094 -0.040 0.000 1.707 124 V CA 1.045 63.360 62.300 0.025 0.000 1.024 124 V CB 0.574 32.408 31.823 0.018 0.000 0.871 124 V HN 0.901 nan 8.190 nan 0.000 0.397 125 D N -1.535 118.660 120.400 -0.343 0.000 2.489 125 D HA 0.223 4.861 4.640 -0.002 0.000 0.343 125 D C 1.260 177.011 176.300 -0.916 0.000 1.295 125 D CA 0.807 54.530 54.000 -0.461 0.000 0.908 125 D CB 0.028 40.742 40.800 -0.143 0.000 1.382 125 D HN 0.763 nan 8.370 nan 0.000 0.468 126 G N 0.820 108.831 108.800 -1.315 0.000 2.153 126 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.252 126 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.252 126 G C 1.110 175.893 174.900 -0.195 0.000 0.994 126 G CA 1.023 45.642 45.100 -0.801 0.000 0.698 126 G HN 0.937 nan 8.290 nan 0.000 0.521 127 S N -1.899 113.730 115.700 -0.118 0.000 2.522 127 S HA 0.432 4.901 4.470 -0.002 0.000 0.227 127 S C 0.802 175.450 174.600 0.080 0.000 0.986 127 S CA 0.800 58.999 58.200 -0.002 0.000 0.929 127 S CB 0.670 63.872 63.200 0.004 0.000 0.769 127 S HN 0.872 nan 8.310 nan 0.000 0.529 128 V N 2.531 122.546 119.914 0.169 0.000 2.459 128 V HA 0.394 4.513 4.120 -0.002 0.000 0.295 128 V C -0.583 175.713 176.094 0.337 0.000 1.029 128 V CA -1.018 61.427 62.300 0.241 0.000 0.874 128 V CB 1.601 33.607 31.823 0.305 0.000 0.985 128 V HN 0.222 nan 8.190 nan 0.000 0.438 129 D N 2.561 123.078 120.400 0.195 0.000 2.358 129 D HA 0.178 4.817 4.640 -0.002 0.000 0.258 129 D C 0.085 176.477 176.300 0.154 0.000 1.223 129 D CA 0.222 54.338 54.000 0.193 0.000 0.886 129 D CB 0.695 41.542 40.800 0.078 0.000 1.120 129 D HN 0.383 nan 8.370 nan 0.000 0.482 130 F N 2.665 122.740 119.950 0.208 0.000 2.695 130 F HA 0.120 4.646 4.527 -0.002 0.000 0.303 130 F C 0.356 176.339 175.800 0.305 0.000 1.091 130 F CA -0.443 57.737 58.000 0.300 0.000 1.300 130 F CB -0.004 39.238 39.000 0.403 0.000 1.071 130 F HN 0.398 nan 8.300 nan 0.000 0.578 131 Y N 3.261 123.678 120.300 0.195 0.000 2.667 131 Y HA 0.356 4.905 4.550 -0.003 0.000 0.340 131 Y C 0.158 176.092 175.900 0.056 0.000 1.303 131 Y CA -0.914 57.272 58.100 0.144 0.000 1.769 131 Y CB -0.738 37.782 38.460 0.100 0.000 1.804 131 Y HN -0.169 nan 8.280 nan 0.000 0.451 132 R N 1.491 121.985 120.500 -0.010 0.000 2.902 132 R HA 0.299 4.638 4.340 -0.002 0.000 0.258 132 R C -0.342 175.960 176.300 0.002 0.000 1.071 132 R CA -0.867 55.132 56.100 -0.169 0.000 1.024 132 R CB 0.738 30.691 30.300 -0.578 0.000 1.184 132 R HN 0.544 nan 8.270 nan 0.000 0.492 133 D N -0.878 119.510 120.400 -0.019 0.000 2.451 133 D HA -0.024 4.614 4.640 -0.002 0.000 0.259 133 D C 0.991 177.451 176.300 0.267 0.000 1.201 133 D CA -0.598 53.459 54.000 0.095 0.000 1.028 133 D CB 0.551 41.383 40.800 0.053 0.000 1.095 133 D HN 0.503 nan 8.370 nan 0.000 0.539 134 W N 0.389 121.760 121.300 0.118 0.000 2.335 134 W HA -0.267 4.392 4.660 -0.001 0.000 0.311 134 W C 1.809 178.445 176.519 0.194 0.000 1.213 134 W CA 2.304 59.760 57.345 0.185 0.000 1.274 134 W CB -0.427 29.119 29.460 0.144 0.000 1.148 134 W HN 0.527 nan 8.180 nan 0.000 0.498 135 A N 0.258 123.253 122.820 0.291 0.000 1.972 135 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 135 A C 1.908 179.534 177.584 0.070 0.000 1.169 135 A CA 2.466 54.603 52.037 0.166 0.000 0.635 135 A CB -1.160 17.939 19.000 0.164 0.000 0.810 135 A HN 0.337 nan 8.150 nan 0.000 0.446 136 T N -1.744 112.841 114.554 0.053 0.000 2.851 136 T HA -0.076 4.272 4.350 -0.002 0.000 0.262 136 T C 1.724 176.467 174.700 0.071 0.000 1.043 136 T CA 1.441 63.537 62.100 -0.006 0.000 1.140 136 T CB -0.417 68.333 68.868 -0.197 0.000 0.872 136 T HN 0.524 nan 8.240 nan 0.000 0.446 137 Y N 1.682 121.999 120.300 0.028 0.000 2.274 137 Y HA -0.085 4.463 4.550 -0.002 0.000 0.290 137 Y C 2.527 178.360 175.900 -0.111 0.000 1.145 137 Y CA 1.226 59.328 58.100 0.004 0.000 1.203 137 Y CB -0.115 38.214 38.460 -0.217 0.000 0.984 137 Y HN 0.109 nan 8.280 nan 0.000 0.533 138 K N 0.740 121.059 120.400 -0.135 0.000 2.032 138 K HA -0.267 4.051 4.320 -0.002 0.000 0.209 138 K C 1.964 178.535 176.600 -0.049 0.000 1.048 138 K CA 2.060 58.229 56.287 -0.197 0.000 0.927 138 K CB -0.192 32.231 32.500 -0.130 0.000 0.712 138 K HN 0.515 nan 8.250 nan 0.000 0.441 139 Q N -0.450 119.365 119.800 0.025 0.000 2.398 139 Q HA 0.153 4.492 4.340 -0.002 0.000 0.204 139 Q C 0.341 176.371 176.000 0.049 0.000 0.932 139 Q CA 0.485 56.310 55.803 0.037 0.000 0.916 139 Q CB 0.482 29.246 28.738 0.044 0.000 1.024 139 Q HN 0.332 nan 8.270 nan 0.000 0.504 140 G N 1.191 110.061 108.800 0.117 0.000 2.663 140 G HA2 0.025 3.984 3.960 -0.002 0.000 0.686 140 G HA3 0.025 3.984 3.960 -0.002 0.000 0.686 140 G C -0.686 174.292 174.900 0.129 0.000 1.246 140 G CA -0.442 44.712 45.100 0.089 0.000 0.795 140 G HN 0.599 nan 8.290 nan 0.000 0.627 141 F N -1.199 118.749 119.950 -0.003 0.000 2.741 141 F HA 0.900 5.426 4.527 -0.001 0.000 0.311 141 F C 0.652 176.430 175.800 -0.036 0.000 1.149 141 F CA 0.115 58.065 58.000 -0.084 0.000 0.930 141 F CB 1.065 39.938 39.000 -0.211 0.000 1.312 141 F HN 2.498 nan 8.300 nan 0.000 0.450 142 G N 0.713 109.595 108.800 0.136 0.000 2.378 142 G HA2 0.409 4.367 3.960 -0.002 0.000 0.198 142 G HA3 0.409 4.367 3.960 -0.002 0.000 0.198 142 G C -1.353 173.585 174.900 0.063 0.000 1.223 142 G CA -0.348 44.819 45.100 0.112 0.000 1.088 142 G HN 1.714 nan 8.290 nan 0.000 0.530 143 S N -1.353 114.405 115.700 0.098 0.000 2.540 143 S HA 0.636 5.104 4.470 -0.002 0.000 0.275 143 S C 0.995 175.541 174.600 -0.091 0.000 1.123 143 S CA 0.016 58.200 58.200 -0.026 0.000 0.907 143 S CB 1.797 65.007 63.200 0.016 0.000 1.081 143 S HN 0.763 nan 8.310 nan 0.000 0.476 144 R N 1.964 122.201 120.500 -0.438 0.000 2.237 144 R HA 0.043 4.381 4.340 -0.002 0.000 0.219 144 R C 0.940 177.122 176.300 -0.195 0.000 1.080 144 R CA 0.922 56.528 56.100 -0.823 0.000 0.995 144 R CB -0.273 29.142 30.300 -1.474 0.000 0.875 144 R HN 0.503 nan 8.270 nan 0.000 0.462 145 L N -1.150 120.021 121.223 -0.086 0.000 2.554 145 L HA 0.089 4.428 4.340 -0.002 0.000 0.226 145 L C 1.309 178.255 176.870 0.128 0.000 1.137 145 L CA 1.047 55.905 54.840 0.029 0.000 0.863 145 L CB 0.347 42.404 42.059 -0.004 0.000 0.985 145 L HN 0.255 nan 8.230 nan 0.000 0.451 146 G N -2.154 106.767 108.800 0.202 0.000 3.454 146 G HA2 0.172 4.130 3.960 -0.002 0.000 0.162 146 G HA3 0.172 4.130 3.960 -0.002 0.000 0.162 146 G C -0.790 174.314 174.900 0.340 0.000 1.223 146 G CA -0.502 44.733 45.100 0.225 0.000 1.394 146 G HN 0.070 nan 8.290 nan 0.000 0.709 147 E N 0.249 120.625 120.200 0.295 0.000 2.277 147 E HA 0.583 4.932 4.350 -0.002 0.000 0.274 147 E C -1.145 175.724 176.600 0.449 0.000 1.022 147 E CA -0.375 56.228 56.400 0.338 0.000 0.853 147 E CB 1.753 31.679 29.700 0.377 0.000 1.086 147 E HN 0.468 nan 8.360 nan 0.000 0.397 148 F N -0.874 119.278 119.950 0.337 0.000 2.741 148 F HA 0.476 5.001 4.527 -0.002 0.000 0.311 148 F C -1.982 173.894 175.800 0.127 0.000 1.149 148 F CA -1.267 56.776 58.000 0.072 0.000 0.930 148 F CB 1.135 40.180 39.000 0.074 0.000 1.312 148 F HN 0.513 nan 8.300 nan 0.000 0.450 149 W N 5.828 126.862 121.300 -0.444 0.000 2.600 149 W HA 0.393 5.052 4.660 -0.001 0.000 0.325 149 W C -0.417 176.072 176.519 -0.050 0.000 1.034 149 W CA -0.908 56.255 57.345 -0.302 0.000 1.226 149 W CB 2.114 31.080 29.460 -0.823 0.000 1.379 149 W HN 0.862 nan 8.180 nan 0.000 0.466 150 L N 4.739 125.823 121.223 -0.231 0.000 2.201 150 L HA 0.081 4.420 4.340 -0.002 0.000 0.212 150 L C 0.865 177.614 176.870 -0.201 0.000 1.105 150 L CA 1.999 56.788 54.840 -0.086 0.000 0.775 150 L CB -0.397 41.657 42.059 -0.007 0.000 0.913 150 L HN 0.744 nan 8.230 nan 0.000 0.440 151 G N -0.740 107.826 108.800 -0.391 0.000 3.055 151 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.685 151 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.685 151 G C -0.066 174.710 174.900 -0.207 0.000 1.212 151 G CA -0.252 44.791 45.100 -0.096 0.000 0.822 151 G HN 0.074 nan 8.290 nan 0.000 0.610 152 N N 0.725 119.293 118.700 -0.220 0.000 2.166 152 N HA -0.078 4.660 4.740 -0.002 0.000 0.186 152 N C 1.659 176.896 175.510 -0.456 0.000 1.019 152 N CA 1.502 54.168 53.050 -0.640 0.000 0.856 152 N CB -0.057 37.470 38.487 -1.601 0.000 0.993 152 N HN 0.637 nan 8.380 nan 0.000 0.426 153 D N 0.785 121.064 120.400 -0.202 0.000 2.117 153 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 153 D C 1.505 177.832 176.300 0.045 0.000 0.987 153 D CA 0.778 54.817 54.000 0.064 0.000 0.829 153 D CB -0.307 40.546 40.800 0.089 0.000 0.961 153 D HN 0.220 nan 8.370 nan 0.000 0.460 154 N N 0.391 119.065 118.700 -0.043 0.000 2.142 154 N HA -0.060 4.679 4.740 -0.002 0.000 0.186 154 N C 2.101 177.561 175.510 -0.084 0.000 1.023 154 N CA 0.415 53.433 53.050 -0.054 0.000 0.852 154 N CB -0.185 38.259 38.487 -0.071 0.000 0.998 154 N HN 0.280 nan 8.380 nan 0.000 0.424 155 I N 0.623 121.098 120.570 -0.159 0.000 2.252 155 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 155 I C 2.478 178.535 176.117 -0.101 0.000 1.102 155 I CA 1.001 62.169 61.300 -0.219 0.000 1.385 155 I CB -0.378 37.367 38.000 -0.424 0.000 1.064 155 I HN 0.308 nan 8.210 nan 0.000 0.414 156 H N 1.551 120.564 119.070 -0.095 0.000 2.293 156 H HA -0.197 4.358 4.556 -0.002 0.000 0.300 156 H C 2.255 177.573 175.328 -0.017 0.000 1.082 156 H CA 1.828 57.867 56.048 -0.015 0.000 1.308 156 H CB 0.170 29.997 29.762 0.109 0.000 1.375 156 H HN 0.325 nan 8.280 nan 0.000 0.495 157 A N 1.268 123.994 122.820 -0.157 0.000 1.917 157 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 157 A C 2.727 180.210 177.584 -0.168 0.000 1.182 157 A CA 1.569 53.492 52.037 -0.191 0.000 0.633 157 A CB -0.914 18.057 19.000 -0.049 0.000 0.819 157 A HN 0.465 nan 8.150 nan 0.000 0.448 158 L N -0.538 120.617 121.223 -0.114 0.000 2.291 158 L HA -0.071 4.267 4.340 -0.002 0.000 0.214 158 L C 2.369 179.200 176.870 -0.066 0.000 1.120 158 L CA 1.561 56.359 54.840 -0.070 0.000 0.799 158 L CB -0.133 41.906 42.059 -0.034 0.000 0.925 158 L HN 0.672 nan 8.230 nan 0.000 0.446 159 T N -5.638 108.849 114.554 -0.112 0.000 3.040 159 T HA 0.280 4.629 4.350 -0.002 0.000 0.266 159 T C 1.693 176.314 174.700 -0.132 0.000 1.005 159 T CA 0.359 62.409 62.100 -0.084 0.000 0.906 159 T CB 0.426 69.252 68.868 -0.071 0.000 1.082 159 T HN 0.108 nan 8.240 nan 0.000 0.531 160 A N 1.049 123.723 122.820 -0.243 0.000 1.948 160 A HA 0.019 4.338 4.320 -0.002 0.000 0.220 160 A C 1.481 179.000 177.584 -0.109 0.000 1.177 160 A CA 1.290 53.178 52.037 -0.250 0.000 0.636 160 A CB -0.384 18.353 19.000 -0.438 0.000 0.815 160 A HN 0.513 nan 8.150 nan 0.000 0.449 161 Q N -1.527 118.221 119.800 -0.086 0.000 2.397 161 Q HA 0.503 4.842 4.340 -0.002 0.000 0.260 161 Q C -0.152 175.830 176.000 -0.031 0.000 1.002 161 Q CA 0.509 56.284 55.803 -0.047 0.000 0.716 161 Q CB 0.746 29.459 28.738 -0.041 0.000 1.258 161 Q HN 1.158 nan 8.270 nan 0.000 0.477 162 G N 1.266 110.054 108.800 -0.020 0.000 2.297 162 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.209 162 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.209 162 G C -1.231 173.669 174.900 0.001 0.000 1.267 162 G CA -0.315 44.779 45.100 -0.011 0.000 1.127 162 G HN 0.525 nan 8.290 nan 0.000 0.498 163 T N 1.343 115.901 114.554 0.008 0.000 2.934 163 T HA 0.652 5.001 4.350 -0.002 0.000 0.328 163 T C -0.267 174.457 174.700 0.041 0.000 1.068 163 T CA -0.034 62.083 62.100 0.028 0.000 1.018 163 T CB 1.220 70.104 68.868 0.026 0.000 1.009 163 T HN 0.805 nan 8.240 nan 0.000 0.471 164 S N 3.398 119.145 115.700 0.078 0.000 2.457 164 S HA 0.338 4.806 4.470 -0.002 0.000 0.289 164 S C 0.405 175.119 174.600 0.190 0.000 1.163 164 S CA -1.131 57.139 58.200 0.116 0.000 1.078 164 S CB 0.826 64.122 63.200 0.159 0.000 0.987 164 S HN 0.801 nan 8.310 nan 0.000 0.482 165 E N 1.946 122.254 120.200 0.180 0.000 2.349 165 E HA 0.536 4.884 4.350 -0.002 0.000 0.265 165 E C -0.767 176.065 176.600 0.388 0.000 1.064 165 E CA -0.890 55.672 56.400 0.270 0.000 0.886 165 E CB 0.713 30.559 29.700 0.244 0.000 1.036 165 E HN 0.362 nan 8.360 nan 0.000 0.413 166 L N 1.358 122.791 121.223 0.350 0.000 2.334 166 L HA 0.505 4.844 4.340 -0.002 0.000 0.276 166 L C -0.796 176.168 176.870 0.157 0.000 1.014 166 L CA -0.544 54.415 54.840 0.198 0.000 0.815 166 L CB 1.647 43.672 42.059 -0.056 0.000 1.268 166 L HN 0.657 nan 8.230 nan 0.000 0.428 167 R N 2.235 122.660 120.500 -0.126 0.000 2.628 167 R HA 0.671 5.009 4.340 -0.002 0.000 0.288 167 R C -1.409 174.711 176.300 -0.301 0.000 0.980 167 R CA -0.466 55.447 56.100 -0.312 0.000 0.891 167 R CB 1.966 31.704 30.300 -0.936 0.000 1.188 167 R HN 0.776 nan 8.270 nan 0.000 0.450 168 T N 2.845 117.287 114.554 -0.186 0.000 2.786 168 T HA 0.320 4.669 4.350 -0.002 0.000 0.283 168 T C -1.222 173.293 174.700 -0.309 0.000 0.992 168 T CA -0.721 61.215 62.100 -0.275 0.000 0.954 168 T CB 1.151 69.836 68.868 -0.305 0.000 0.934 168 T HN 0.410 nan 8.240 nan 0.000 0.440 169 D N 3.304 123.502 120.400 -0.337 0.000 2.391 169 D HA 0.505 5.143 4.640 -0.002 0.000 0.245 169 D C -0.563 175.513 176.300 -0.373 0.000 1.069 169 D CA -0.343 53.485 54.000 -0.286 0.000 0.831 169 D CB 2.211 42.870 40.800 -0.234 0.000 1.204 169 D HN 0.337 nan 8.370 nan 0.000 0.503 170 L N 1.355 122.326 121.223 -0.419 0.000 2.386 170 L HA 0.561 4.900 4.340 -0.002 0.000 0.271 170 L C -0.587 176.041 176.870 -0.403 0.000 0.993 170 L CA -1.055 53.430 54.840 -0.591 0.000 0.819 170 L CB 2.330 43.724 42.059 -1.110 0.000 1.294 170 L HN -0.022 nan 8.230 nan 0.000 0.414 171 V N 0.743 120.458 119.914 -0.331 0.000 2.540 171 V HA 0.369 4.488 4.120 -0.002 0.000 0.302 171 V C -0.570 175.498 176.094 -0.044 0.000 1.035 171 V CA -0.773 61.314 62.300 -0.355 0.000 0.873 171 V CB 1.911 33.325 31.823 -0.682 0.000 0.992 171 V HN 0.837 nan 8.190 nan 0.000 0.428 172 D N 2.427 122.838 120.400 0.018 0.000 2.451 172 D HA 0.252 4.891 4.640 -0.002 0.000 0.259 172 D C 0.347 176.636 176.300 -0.019 0.000 1.201 172 D CA -0.700 53.367 54.000 0.111 0.000 1.028 172 D CB 0.702 41.544 40.800 0.070 0.000 1.095 172 D HN 0.286 nan 8.370 nan 0.000 0.539 173 F N -0.968 119.085 119.950 0.172 0.000 2.804 173 F HA 0.143 4.669 4.527 -0.002 0.000 0.303 173 F C 1.353 177.205 175.800 0.086 0.000 1.154 173 F CA 0.143 58.204 58.000 0.101 0.000 1.401 173 F CB 0.072 39.116 39.000 0.074 0.000 1.106 173 F HN 0.307 nan 8.300 nan 0.000 0.568 174 E N -0.600 119.719 120.200 0.198 0.000 2.558 174 E HA 0.025 4.374 4.350 -0.002 0.000 0.205 174 E C -0.355 176.302 176.600 0.094 0.000 1.006 174 E CA 0.024 56.502 56.400 0.130 0.000 0.961 174 E CB 0.122 29.880 29.700 0.097 0.000 1.044 174 E HN 0.104 nan 8.360 nan 0.000 0.465 175 D N 1.569 122.009 120.400 0.068 0.000 2.945 175 D HA -0.131 4.508 4.640 -0.002 0.000 0.225 175 D C -0.712 175.685 176.300 0.161 0.000 1.158 175 D CA 0.580 54.636 54.000 0.093 0.000 0.805 175 D CB -1.152 39.746 40.800 0.163 0.000 1.098 175 D HN 0.204 nan 8.370 nan 0.000 0.426 176 N N 0.632 119.378 118.700 0.077 0.000 2.430 176 N HA 0.156 4.894 4.740 -0.002 0.000 0.265 176 N C -0.310 175.239 175.510 0.066 0.000 1.100 176 N CA 0.138 53.256 53.050 0.114 0.000 0.961 176 N CB 0.362 38.880 38.487 0.053 0.000 1.075 176 N HN 0.200 nan 8.380 nan 0.000 0.478 177 Y N 1.273 121.581 120.300 0.013 0.000 2.326 177 Y HA 0.228 4.776 4.550 -0.002 0.000 0.337 177 Y C 0.779 176.691 175.900 0.021 0.000 1.023 177 Y CA -0.374 57.725 58.100 -0.001 0.000 1.143 177 Y CB 1.206 39.657 38.460 -0.015 0.000 1.183 177 Y HN 0.228 nan 8.280 nan 0.000 0.485 178 Q N 3.580 123.423 119.800 0.072 0.000 2.451 178 Q HA 0.619 4.958 4.340 -0.002 0.000 0.281 178 Q C -1.452 174.559 176.000 0.019 0.000 1.099 178 Q CA -1.101 54.724 55.803 0.035 0.000 0.806 178 Q CB 3.147 31.842 28.738 -0.071 0.000 1.419 178 Q HN 0.643 nan 8.270 nan 0.000 0.427 179 F N -1.349 118.489 119.950 -0.187 0.000 2.686 179 F HA 0.922 5.448 4.527 -0.002 0.000 0.311 179 F C -1.949 173.745 175.800 -0.177 0.000 1.128 179 F CA -1.117 56.736 58.000 -0.245 0.000 0.946 179 F CB 1.151 40.034 39.000 -0.196 0.000 1.336 179 F HN 0.536 nan 8.300 nan 0.000 0.457 180 A N 2.186 124.935 122.820 -0.119 0.000 2.455 180 A HA 0.712 5.031 4.320 -0.002 0.000 0.300 180 A C -1.684 175.946 177.584 0.075 0.000 1.040 180 A CA -0.861 51.158 52.037 -0.030 0.000 0.697 180 A CB 1.842 21.005 19.000 0.271 0.000 1.265 180 A HN 0.927 nan 8.150 nan 0.000 0.407 181 K N 1.958 122.269 120.400 -0.149 0.000 2.345 181 K HA 0.657 4.976 4.320 -0.002 0.000 0.255 181 K C -1.871 174.496 176.600 -0.389 0.000 0.934 181 K CA -0.404 55.822 56.287 -0.102 0.000 0.801 181 K CB 1.156 33.667 32.500 0.018 0.000 1.137 181 K HN 0.694 nan 8.250 nan 0.000 0.424 182 Y N 1.582 121.956 120.300 0.124 0.000 2.468 182 Y HA 0.334 4.883 4.550 -0.002 0.000 0.342 182 Y C 1.281 177.268 175.900 0.145 0.000 1.021 182 Y CA -0.900 57.294 58.100 0.157 0.000 1.079 182 Y CB 1.781 40.381 38.460 0.234 0.000 1.226 182 Y HN 0.604 nan 8.280 nan 0.000 0.460 183 R N 0.805 121.457 120.500 0.253 0.000 2.115 183 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 183 R C -0.262 176.152 176.300 0.189 0.000 1.100 183 R CA 1.151 57.355 56.100 0.173 0.000 0.980 183 R CB 0.176 30.549 30.300 0.122 0.000 0.875 183 R HN 0.742 nan 8.270 nan 0.000 0.445 184 S N -1.977 113.861 115.700 0.231 0.000 2.579 184 S HA 0.528 4.997 4.470 -0.002 0.000 0.272 184 S C -1.163 173.610 174.600 0.289 0.000 1.141 184 S CA -0.989 57.338 58.200 0.213 0.000 0.843 184 S CB 1.918 65.195 63.200 0.130 0.000 1.122 184 S HN 0.149 nan 8.310 nan 0.000 0.468 185 F N 0.903 120.885 119.950 0.053 0.000 2.623 185 F HA 0.724 5.250 4.527 -0.002 0.000 0.323 185 F C -1.338 174.441 175.800 -0.035 0.000 1.158 185 F CA -0.312 57.685 58.000 -0.006 0.000 1.030 185 F CB 1.348 40.369 39.000 0.035 0.000 1.280 185 F HN 0.980 nan 8.300 nan 0.000 0.474 186 K N 6.074 126.061 120.400 -0.689 0.000 2.525 186 K HA 0.694 5.012 4.320 -0.002 0.000 0.254 186 K C -1.992 174.209 176.600 -0.664 0.000 0.934 186 K CA -0.884 55.076 56.287 -0.545 0.000 0.802 186 K CB 2.288 34.664 32.500 -0.208 0.000 1.295 186 K HN 0.661 nan 8.250 nan 0.000 0.433 187 V N 1.627 121.266 119.914 -0.457 0.000 2.513 187 V HA 0.864 4.983 4.120 -0.002 0.000 0.299 187 V C 0.067 176.248 176.094 0.145 0.000 1.035 187 V CA -0.324 61.891 62.300 -0.142 0.000 0.889 187 V CB 1.037 32.868 31.823 0.014 0.000 0.988 187 V HN 0.948 nan 8.190 nan 0.000 0.440 188 A N 4.342 127.237 122.820 0.125 0.000 2.281 188 A HA 0.524 4.843 4.320 -0.002 0.000 0.271 188 A C 0.365 177.837 177.584 -0.186 0.000 1.196 188 A CA 0.309 52.379 52.037 0.054 0.000 0.807 188 A CB -0.089 18.911 19.000 -0.000 0.000 1.138 188 A HN 1.231 nan 8.150 nan 0.000 0.506 189 D N -1.420 118.638 120.400 -0.569 0.000 2.478 189 D HA 0.085 4.724 4.640 -0.002 0.000 0.269 189 D C 0.779 176.676 176.300 -0.672 0.000 1.232 189 D CA 0.036 53.594 54.000 -0.737 0.000 1.059 189 D CB 0.141 40.541 40.800 -0.667 0.000 1.104 189 D HN 0.648 nan 8.370 nan 0.000 0.566 190 E N -0.763 119.043 120.200 -0.656 0.000 2.153 190 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 190 E C 1.930 178.351 176.600 -0.298 0.000 0.988 190 E CA 1.043 57.016 56.400 -0.711 0.000 0.811 190 E CB -0.249 29.354 29.700 -0.162 0.000 0.746 190 E HN 0.524 nan 8.360 nan 0.000 0.466 191 A N 1.252 123.953 122.820 -0.199 0.000 1.902 191 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 191 A C 1.719 179.242 177.584 -0.101 0.000 1.181 191 A CA 1.378 53.349 52.037 -0.109 0.000 0.623 191 A CB -0.250 18.703 19.000 -0.078 0.000 0.818 191 A HN 0.199 nan 8.150 nan 0.000 0.443 192 E N -0.287 119.833 120.200 -0.133 0.000 2.445 192 E HA 0.077 4.426 4.350 -0.002 0.000 0.189 192 E C -0.289 176.292 176.600 -0.031 0.000 1.069 192 E CA 0.092 56.451 56.400 -0.069 0.000 0.871 192 E CB -0.243 29.423 29.700 -0.056 0.000 0.991 192 E HN 0.614 nan 8.360 nan 0.000 0.481 193 K N 0.216 120.564 120.400 -0.087 0.000 3.077 193 K HA -0.233 4.086 4.320 -0.002 0.000 0.264 193 K C -0.910 175.840 176.600 0.250 0.000 1.008 193 K CA 0.421 56.772 56.287 0.106 0.000 0.740 193 K CB -2.007 30.618 32.500 0.207 0.000 1.273 193 K HN 0.200 nan 8.250 nan 0.000 0.477 194 Y N -2.315 118.123 120.300 0.230 0.000 3.491 194 Y HA -0.347 4.202 4.550 -0.002 0.000 0.215 194 Y C 0.853 176.972 175.900 0.365 0.000 1.219 194 Y CA 0.786 59.018 58.100 0.220 0.000 1.485 194 Y CB -2.293 36.257 38.460 0.149 0.000 1.450 194 Y HN 0.507 nan 8.280 nan 0.000 0.603 195 N N 0.982 119.869 118.700 0.312 0.000 2.219 195 N HA -0.012 4.726 4.740 -0.002 0.000 0.263 195 N C -0.093 175.476 175.510 0.097 0.000 1.269 195 N CA 0.108 53.296 53.050 0.230 0.000 0.831 195 N CB 0.399 38.948 38.487 0.104 0.000 1.059 195 N HN 0.389 nan 8.380 nan 0.000 0.475 196 L N 5.290 126.477 121.223 -0.060 0.000 2.281 196 L HA 0.282 4.621 4.340 -0.002 0.000 0.285 196 L C -0.870 175.833 176.870 -0.278 0.000 1.074 196 L CA -0.404 54.163 54.840 -0.455 0.000 0.817 196 L CB 1.130 42.624 42.059 -0.942 0.000 1.168 196 L HN 0.226 nan 8.230 nan 0.000 0.434 197 V N 6.933 126.673 119.914 -0.291 0.000 2.293 197 V HA 0.372 4.491 4.120 -0.002 0.000 0.275 197 V C -0.257 175.740 176.094 -0.161 0.000 1.021 197 V CA -0.522 61.677 62.300 -0.168 0.000 0.815 197 V CB 1.046 32.803 31.823 -0.110 0.000 1.025 197 V HN 0.629 nan 8.190 nan 0.000 0.448 198 L N 4.834 126.005 121.223 -0.087 0.000 2.307 198 L HA 0.892 5.230 4.340 -0.002 0.000 0.284 198 L C 0.757 177.681 176.870 0.091 0.000 1.023 198 L CA 0.454 55.299 54.840 0.008 0.000 0.810 198 L CB 1.520 43.561 42.059 -0.029 0.000 1.231 198 L HN 0.628 nan 8.230 nan 0.000 0.423 199 G N 2.815 111.711 108.800 0.159 0.000 2.508 199 G HA2 0.543 4.502 3.960 -0.002 0.000 0.278 199 G HA3 0.543 4.502 3.960 -0.002 0.000 0.278 199 G C -0.537 174.529 174.900 0.275 0.000 1.389 199 G CA -0.313 44.895 45.100 0.180 0.000 1.050 199 G HN 0.989 nan 8.290 nan 0.000 0.522 200 A N -0.934 122.023 122.820 0.229 0.000 2.531 200 A HA 0.380 4.699 4.320 -0.002 0.000 0.236 200 A C -0.198 177.565 177.584 0.298 0.000 1.062 200 A CA -0.296 51.888 52.037 0.244 0.000 0.760 200 A CB -0.118 18.971 19.000 0.150 0.000 0.995 200 A HN 0.838 nan 8.150 nan 0.000 0.501 201 F N 3.927 123.960 119.950 0.139 0.000 2.502 201 F HA 0.318 4.844 4.527 -0.002 0.000 0.371 201 F C 0.906 176.648 175.800 -0.096 0.000 1.083 201 F CA -0.092 57.827 58.000 -0.135 0.000 1.174 201 F CB 0.468 39.409 39.000 -0.098 0.000 1.096 201 F HN 0.255 nan 8.300 nan 0.000 0.545 202 V N 4.753 124.277 119.914 -0.650 0.000 2.273 202 V HA -0.037 4.082 4.120 -0.002 0.000 0.242 202 V C 0.626 176.290 176.094 -0.717 0.000 1.035 202 V CA 1.796 63.813 62.300 -0.473 0.000 1.013 202 V CB -0.641 31.029 31.823 -0.256 0.000 0.652 202 V HN 0.873 nan 8.190 nan 0.000 0.452 203 E N -1.305 118.226 120.200 -1.114 0.000 2.429 203 E HA 0.493 4.842 4.350 -0.002 0.000 0.277 203 E C -0.796 175.322 176.600 -0.804 0.000 1.130 203 E CA -0.182 55.707 56.400 -0.852 0.000 0.875 203 E CB 1.431 30.978 29.700 -0.254 0.000 1.443 203 E HN 0.475 nan 8.360 nan 0.000 0.444 204 G N 0.051 108.538 108.800 -0.521 0.000 2.158 204 G HA2 0.194 4.153 3.960 -0.002 0.000 0.238 204 G HA3 0.194 4.153 3.960 -0.002 0.000 0.238 204 G C 0.156 174.660 174.900 -0.661 0.000 1.723 204 G CA 0.026 44.458 45.100 -1.113 0.000 0.911 204 G HN 0.809 nan 8.290 nan 0.000 0.741 205 S N 0.311 115.471 115.700 -0.899 0.000 2.469 205 S HA 0.110 4.579 4.470 -0.002 0.000 0.238 205 S C 2.310 176.802 174.600 -0.179 0.000 0.998 205 S CA 1.770 59.784 58.200 -0.309 0.000 0.957 205 S CB 0.191 63.309 63.200 -0.136 0.000 0.764 205 S HN 1.860 nan 8.310 nan 0.000 0.514 206 A N 1.309 123.981 122.820 -0.246 0.000 2.169 206 A HA 0.539 4.858 4.320 -0.002 0.000 0.212 206 A C 1.408 179.096 177.584 0.173 0.000 1.153 206 A CA 0.485 52.461 52.037 -0.102 0.000 0.756 206 A CB -1.192 17.559 19.000 -0.414 0.000 0.813 206 A HN 1.572 nan 8.150 nan 0.000 0.471 207 G N -0.475 108.404 108.800 0.131 0.000 2.787 207 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.685 207 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.685 207 G C -0.704 174.266 174.900 0.116 0.000 1.437 207 G CA -0.081 45.074 45.100 0.091 0.000 0.872 207 G HN 0.443 nan 8.290 nan 0.000 0.566 208 D N -0.152 119.980 120.400 -0.446 0.000 2.338 208 D HA 0.512 5.151 4.640 -0.002 0.000 0.255 208 D C 0.816 177.005 176.300 -0.185 0.000 1.237 208 D CA 0.368 54.094 54.000 -0.457 0.000 0.883 208 D CB 0.424 40.674 40.800 -0.917 0.000 1.087 208 D HN 0.368 nan 8.370 nan 0.000 0.485 209 S N 3.514 119.071 115.700 -0.237 0.000 2.751 209 S HA 0.149 4.618 4.470 -0.002 0.000 0.247 209 S C 0.548 174.871 174.600 -0.463 0.000 1.103 209 S CA -0.448 57.285 58.200 -0.779 0.000 1.090 209 S CB 0.402 62.524 63.200 -1.798 0.000 0.928 209 S HN 0.453 nan 8.310 nan 0.000 0.502 210 L N 0.324 121.575 121.223 0.048 0.000 2.953 210 L HA 0.316 4.655 4.340 -0.002 0.000 0.258 210 L C 1.903 178.890 176.870 0.194 0.000 1.100 210 L CA 1.131 56.066 54.840 0.159 0.000 0.971 210 L CB -0.633 41.390 42.059 -0.060 0.000 1.474 210 L HN 0.156 nan 8.230 nan 0.000 0.540 211 T N 0.025 114.717 114.554 0.230 0.000 2.737 211 T HA -0.260 4.088 4.350 -0.002 0.000 0.269 211 T C 1.620 176.417 174.700 0.162 0.000 1.040 211 T CA 2.242 64.463 62.100 0.201 0.000 1.142 211 T CB -0.536 68.464 68.868 0.220 0.000 0.861 211 T HN 0.350 nan 8.240 nan 0.000 0.456 212 F N 1.336 121.284 119.950 -0.004 0.000 2.250 212 F HA -0.182 4.344 4.527 -0.002 0.000 0.301 212 F C 2.103 177.797 175.800 -0.177 0.000 1.077 212 F CA 1.342 59.270 58.000 -0.119 0.000 1.348 212 F CB -0.126 38.748 39.000 -0.209 0.000 1.040 212 F HN 0.333 nan 8.300 nan 0.000 0.509 213 H N -0.996 118.191 119.070 0.194 0.000 2.586 213 H HA 0.113 4.667 4.556 -0.002 0.000 0.273 213 H C 0.250 175.581 175.328 0.004 0.000 0.997 213 H CA -0.065 56.071 56.048 0.146 0.000 1.177 213 H CB -0.534 29.392 29.762 0.273 0.000 1.471 213 H HN 0.168 nan 8.280 nan 0.000 0.538 214 N N 1.982 120.709 118.700 0.045 0.000 2.412 214 N HA -0.150 4.589 4.740 -0.002 0.000 0.254 214 N C 0.675 176.173 175.510 -0.021 0.000 1.232 214 N CA 0.555 53.592 53.050 -0.021 0.000 0.880 214 N CB 0.234 38.718 38.487 -0.005 0.000 1.076 214 N HN 0.133 nan 8.380 nan 0.000 0.458 215 N N 0.117 118.797 118.700 -0.033 0.000 2.782 215 N HA -0.200 4.539 4.740 -0.002 0.000 0.251 215 N C -1.434 174.108 175.510 0.053 0.000 1.101 215 N CA 0.800 53.850 53.050 0.000 0.000 0.764 215 N CB -0.765 37.718 38.487 -0.007 0.000 1.122 215 N HN 0.580 nan 8.380 nan 0.000 0.561 216 Q N -0.021 119.844 119.800 0.109 0.000 2.235 216 Q HA 0.476 4.815 4.340 -0.002 0.000 0.256 216 Q C 0.140 176.348 176.000 0.346 0.000 0.951 216 Q CA -0.346 55.584 55.803 0.212 0.000 0.890 216 Q CB 1.493 30.406 28.738 0.292 0.000 1.279 216 Q HN 0.276 nan 8.270 nan 0.000 0.444 217 S N 0.954 116.844 115.700 0.317 0.000 2.600 217 S HA 0.312 4.781 4.470 -0.002 0.000 0.265 217 S C -0.156 174.716 174.600 0.455 0.000 1.325 217 S CA -0.454 57.982 58.200 0.394 0.000 1.002 217 S CB 0.281 63.644 63.200 0.273 0.000 0.921 217 S HN 0.463 nan 8.310 nan 0.000 0.554 218 F N 1.224 121.347 119.950 0.289 0.000 2.375 218 F HA 0.473 4.999 4.527 -0.002 0.000 0.333 218 F C 0.279 176.219 175.800 0.234 0.000 1.104 218 F CA 0.103 58.054 58.000 -0.081 0.000 1.149 218 F CB 0.782 39.641 39.000 -0.235 0.000 1.190 218 F HN 0.414 nan 8.300 nan 0.000 0.533 219 S N 1.817 117.282 115.700 -0.391 0.000 2.549 219 S HA 0.653 5.122 4.470 -0.002 0.000 0.280 219 S C -0.713 173.831 174.600 -0.092 0.000 1.109 219 S CA -0.738 57.493 58.200 0.053 0.000 0.905 219 S CB 1.934 65.239 63.200 0.173 0.000 1.081 219 S HN 0.803 nan 8.310 nan 0.000 0.477 220 T N -1.594 113.066 114.554 0.176 0.000 2.887 220 T HA 0.457 4.806 4.350 -0.002 0.000 0.292 220 T C 0.958 175.715 174.700 0.096 0.000 1.087 220 T CA -1.092 61.072 62.100 0.107 0.000 1.009 220 T CB 1.241 70.263 68.868 0.257 0.000 1.203 220 T HN 0.610 nan 8.240 nan 0.000 0.518 221 K N 0.589 120.998 120.400 0.016 0.000 2.160 221 K HA -0.187 4.131 4.320 -0.002 0.000 0.206 221 K C 1.093 177.693 176.600 -0.000 0.000 1.047 221 K CA 2.159 58.435 56.287 -0.019 0.000 0.930 221 K CB -0.459 31.899 32.500 -0.236 0.000 0.720 221 K HN 0.726 nan 8.250 nan 0.000 0.450 222 D N -0.183 120.230 120.400 0.022 0.000 2.379 222 D HA -0.063 4.576 4.640 -0.002 0.000 0.208 222 D C 0.097 176.407 176.300 0.017 0.000 1.065 222 D CA 0.081 54.094 54.000 0.021 0.000 0.848 222 D CB 0.263 41.082 40.800 0.030 0.000 0.949 222 D HN 0.361 nan 8.370 nan 0.000 0.509 223 Q N 1.011 120.844 119.800 0.054 0.000 2.589 223 Q HA 0.133 4.472 4.340 -0.002 0.000 0.245 223 Q C -1.707 174.285 176.000 -0.013 0.000 0.931 223 Q CA -0.569 55.194 55.803 -0.068 0.000 0.730 223 Q CB 1.189 29.735 28.738 -0.320 0.000 1.315 223 Q HN -0.119 nan 8.270 nan 0.000 0.469 224 D N 2.964 123.353 120.400 -0.017 0.000 2.374 224 D HA 0.098 4.737 4.640 -0.002 0.000 0.240 224 D C -0.403 175.905 176.300 0.014 0.000 1.229 224 D CA 0.074 54.087 54.000 0.022 0.000 0.895 224 D CB 0.627 41.434 40.800 0.013 0.000 1.046 224 D HN 0.486 nan 8.370 nan 0.000 0.498 225 N N 3.207 121.943 118.700 0.060 0.000 2.282 225 N HA 0.074 4.813 4.740 -0.002 0.000 0.240 225 N C -0.355 175.225 175.510 0.117 0.000 1.182 225 N CA -0.369 52.722 53.050 0.067 0.000 0.874 225 N CB 0.507 39.043 38.487 0.083 0.000 1.126 225 N HN 0.530 nan 8.380 nan 0.000 0.516 226 D N -0.551 119.927 120.400 0.130 0.000 2.478 226 D HA 0.173 4.811 4.640 -0.002 0.000 0.269 226 D C 0.882 177.252 176.300 0.116 0.000 1.232 226 D CA -0.511 53.590 54.000 0.168 0.000 1.059 226 D CB 0.810 41.740 40.800 0.218 0.000 1.104 226 D HN -0.103 nan 8.370 nan 0.000 0.566 227 L N -0.847 120.448 121.223 0.120 0.000 2.818 227 L HA 0.243 4.582 4.340 -0.002 0.000 0.243 227 L C 0.674 177.589 176.870 0.075 0.000 1.185 227 L CA -0.358 54.528 54.840 0.077 0.000 0.988 227 L CB -0.745 41.345 42.059 0.052 0.000 1.292 227 L HN 0.410 nan 8.230 nan 0.000 0.519 228 N N 0.537 119.290 118.700 0.089 0.000 2.487 228 N HA 0.073 4.812 4.740 -0.002 0.000 0.292 228 N C 1.159 176.699 175.510 0.050 0.000 1.108 228 N CA 0.197 53.294 53.050 0.078 0.000 0.956 228 N CB 2.061 40.609 38.487 0.103 0.000 1.176 228 N HN 0.051 nan 8.380 nan 0.000 0.484 229 T N -0.457 114.120 114.554 0.039 0.000 2.962 229 T HA 0.070 4.419 4.350 -0.002 0.000 0.270 229 T C 1.098 175.807 174.700 0.015 0.000 1.088 229 T CA 0.570 62.683 62.100 0.023 0.000 1.127 229 T CB -0.128 68.751 68.868 0.017 0.000 0.883 229 T HN 0.475 nan 8.240 nan 0.000 0.493 230 G N 0.499 109.309 108.800 0.017 0.000 2.702 230 G HA2 0.465 4.424 3.960 -0.002 0.000 0.254 230 G HA3 0.465 4.424 3.960 -0.002 0.000 0.254 230 G C -0.966 173.934 174.900 0.000 0.000 1.380 230 G CA -1.201 43.899 45.100 -0.000 0.000 1.042 230 G HN 0.419 nan 8.290 nan 0.000 0.557 231 N N -0.977 117.710 118.700 -0.023 0.000 2.527 231 N HA 0.221 4.959 4.740 -0.002 0.000 0.236 231 N C 1.130 176.595 175.510 -0.074 0.000 0.999 231 N CA -0.706 52.328 53.050 -0.027 0.000 0.935 231 N CB 0.603 39.080 38.487 -0.017 0.000 1.132 231 N HN 0.324 nan 8.380 nan 0.000 0.511 232 c N 2.240 120.782 118.600 -0.096 0.000 2.413 232 c HA -0.149 4.420 4.570 -0.002 0.000 0.276 232 c C 2.668 176.516 174.090 -0.404 0.000 1.248 232 c CA 1.163 57.349 56.329 -0.239 0.000 1.742 232 c CB -1.250 40.982 42.510 -0.465 0.000 2.017 232 c HN 0.904 nan 8.230 nan 0.000 0.481 233 A N -0.037 122.613 122.820 -0.284 0.000 1.972 233 A HA -0.057 4.261 4.320 -0.002 0.000 0.219 233 A C 2.245 179.920 177.584 0.151 0.000 1.169 233 A CA 1.975 54.022 52.037 0.017 0.000 0.635 233 A CB -0.503 18.608 19.000 0.185 0.000 0.810 233 A HN 0.403 nan 8.150 nan 0.000 0.446 234 V N -0.409 119.545 119.914 0.068 0.000 2.407 234 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 234 V C 2.565 178.594 176.094 -0.109 0.000 1.041 234 V CA 1.904 64.256 62.300 0.088 0.000 1.040 234 V CB -0.619 31.241 31.823 0.063 0.000 0.671 234 V HN 0.554 nan 8.190 nan 0.000 0.455 235 M N -0.900 118.542 119.600 -0.264 0.000 2.159 235 M HA -0.092 4.386 4.480 -0.002 0.000 0.263 235 M C 1.342 177.173 176.300 -0.781 0.000 1.063 235 M CA 2.115 57.057 55.300 -0.597 0.000 1.110 235 M CB -0.158 31.917 32.600 -0.876 0.000 1.374 235 M HN 0.346 nan 8.290 nan 0.000 0.411 236 F N -0.369 119.532 119.950 -0.082 0.000 2.683 236 F HA 0.234 4.761 4.527 -0.001 0.000 0.306 236 F C 0.302 176.075 175.800 -0.045 0.000 1.102 236 F CA -0.479 57.497 58.000 -0.040 0.000 1.244 236 F CB -0.160 38.880 39.000 0.066 0.000 1.029 236 F HN 0.093 nan 8.300 nan 0.000 0.545 237 Q N 0.475 120.275 119.800 0.001 0.000 2.452 237 Q HA -0.173 4.166 4.340 -0.002 0.000 0.318 237 Q C 0.493 176.543 176.000 0.083 0.000 1.386 237 Q CA 0.649 56.343 55.803 -0.182 0.000 0.872 237 Q CB -1.830 26.681 28.738 -0.380 0.000 1.151 237 Q HN 0.665 nan 8.270 nan 0.000 0.417 238 G N -0.957 108.044 108.800 0.334 0.000 2.896 238 G HA2 0.877 4.835 3.960 -0.002 0.000 0.247 238 G HA3 0.877 4.835 3.960 -0.002 0.000 0.247 238 G C -1.766 173.328 174.900 0.324 0.000 1.187 238 G CA -0.076 45.231 45.100 0.345 0.000 0.837 238 G HN 0.664 nan 8.290 nan 0.000 0.559 239 A N -1.227 121.634 122.820 0.068 0.000 2.513 239 A HA 0.724 5.043 4.320 -0.002 0.000 0.296 239 A C -1.567 175.601 177.584 -0.693 0.000 1.052 239 A CA -0.303 51.501 52.037 -0.388 0.000 0.714 239 A CB 0.871 19.325 19.000 -0.911 0.000 1.279 239 A HN 1.257 nan 8.150 nan 0.000 0.397 240 W N 2.101 122.405 121.300 -1.661 0.000 2.882 240 W HA 0.298 4.956 4.660 -0.003 0.000 0.382 240 W C -1.371 174.341 176.519 -1.345 0.000 1.143 240 W CA -0.672 55.735 57.345 -1.563 0.000 1.155 240 W CB 0.751 29.270 29.460 -1.567 0.000 1.466 240 W HN 0.739 nan 8.180 nan 0.000 0.570 241 W N 3.947 124.807 121.300 -0.733 0.000 1.694 241 W HA 0.151 4.810 4.660 -0.001 0.000 0.425 241 W C -0.615 175.994 176.519 0.150 0.000 0.615 241 W CA -0.239 56.967 57.345 -0.232 0.000 2.237 241 W CB -1.099 28.244 29.460 -0.194 0.000 1.478 241 W HN 0.038 nan 8.180 nan 0.000 0.427 242 Y N 1.315 121.852 120.300 0.395 0.000 2.597 242 Y HA -0.075 4.474 4.550 -0.002 0.000 0.336 242 Y C 1.478 177.613 175.900 0.391 0.000 1.216 242 Y CA 0.765 59.171 58.100 0.510 0.000 1.463 242 Y CB 0.877 39.534 38.460 0.328 0.000 1.303 242 Y HN 0.124 nan 8.280 nan 0.000 0.576 243 K N 1.363 122.093 120.400 0.551 0.000 2.467 243 K HA 0.167 4.485 4.320 -0.002 0.000 0.231 243 K C 0.249 176.993 176.600 0.241 0.000 1.065 243 K CA 0.329 56.756 56.287 0.234 0.000 1.004 243 K CB 0.249 32.672 32.500 -0.128 0.000 1.309 243 K HN 0.767 nan 8.250 nan 0.000 0.462 244 N N -0.724 118.137 118.700 0.268 0.000 2.595 244 N HA 0.165 4.904 4.740 -0.002 0.000 0.291 244 N C -0.652 174.999 175.510 0.236 0.000 1.706 244 N CA -0.396 52.785 53.050 0.218 0.000 0.867 244 N CB 0.686 39.257 38.487 0.140 0.000 1.414 244 N HN 0.240 nan 8.380 nan 0.000 0.492 245 c N -0.580 118.145 118.600 0.209 0.000 2.485 245 c HA 0.304 4.873 4.570 -0.002 0.000 0.445 245 c C 0.148 174.567 174.090 0.549 0.000 1.404 245 c CA 0.047 56.554 56.329 0.297 0.000 2.577 245 c CB -0.163 42.447 42.510 0.166 0.000 2.780 245 c HN 0.634 nan 8.230 nan 0.000 0.574 246 H N -1.893 117.289 119.070 0.188 0.000 3.014 246 H HA 0.294 4.848 4.556 -0.002 0.000 0.337 246 H C -0.851 174.443 175.328 -0.057 0.000 1.320 246 H CA -0.116 56.131 56.048 0.331 0.000 1.128 246 H CB 1.362 31.352 29.762 0.379 0.000 1.862 246 H HN -0.149 nan 8.280 nan 0.000 0.536 247 T N 0.909 115.642 114.554 0.298 0.000 2.986 247 T HA 0.177 4.526 4.350 -0.002 0.000 0.264 247 T C -0.226 174.506 174.700 0.054 0.000 0.964 247 T CA 0.660 62.720 62.100 -0.068 0.000 0.895 247 T CB 0.017 68.545 68.868 -0.567 0.000 1.163 247 T HN 0.723 nan 8.240 nan 0.000 0.517 248 S N 1.039 116.876 115.700 0.228 0.000 2.569 248 S HA 0.736 5.205 4.470 -0.002 0.000 0.280 248 S C -0.895 173.170 174.600 -0.892 0.000 1.111 248 S CA -0.815 57.249 58.200 -0.227 0.000 0.887 248 S CB 2.021 65.062 63.200 -0.265 0.000 1.095 248 S HN 0.032 nan 8.310 nan 0.000 0.476 249 N N 0.486 118.568 118.700 -1.029 0.000 2.605 249 N HA 0.250 4.989 4.740 -0.002 0.000 0.265 249 N C -0.257 174.717 175.510 -0.893 0.000 1.625 249 N CA -0.186 52.088 53.050 -1.294 0.000 0.862 249 N CB 0.002 37.841 38.487 -1.080 0.000 1.415 249 N HN 0.453 nan 8.380 nan 0.000 0.513 250 L N 0.126 120.666 121.223 -1.138 0.000 2.362 250 L HA 0.172 4.510 4.340 -0.002 0.000 0.219 250 L C 0.949 177.683 176.870 -0.227 0.000 1.134 250 L CA 1.052 55.635 54.840 -0.429 0.000 0.807 250 L CB -0.429 41.578 42.059 -0.087 0.000 0.927 250 L HN 0.342 nan 8.230 nan 0.000 0.447 251 N N -0.318 118.263 118.700 -0.198 0.000 2.295 251 N HA 0.124 4.863 4.740 -0.002 0.000 0.221 251 N C 0.854 176.413 175.510 0.081 0.000 1.129 251 N CA 0.303 53.403 53.050 0.083 0.000 0.836 251 N CB 0.256 38.965 38.487 0.371 0.000 1.040 251 N HN 0.219 nan 8.380 nan 0.000 0.494 252 G N -0.092 108.664 108.800 -0.074 0.000 2.553 252 G HA2 0.227 4.186 3.960 -0.002 0.000 0.278 252 G HA3 0.227 4.186 3.960 -0.002 0.000 0.278 252 G C 0.301 175.208 174.900 0.011 0.000 1.349 252 G CA -0.528 44.556 45.100 -0.026 0.000 1.037 252 G HN 0.089 nan 8.290 nan 0.000 0.508 253 R N -1.232 119.251 120.500 -0.028 0.000 2.641 253 R HA 0.039 4.377 4.340 -0.002 0.000 0.269 253 R C -0.965 175.333 176.300 -0.003 0.000 1.074 253 R CA -0.266 55.831 56.100 -0.004 0.000 1.133 253 R CB 0.756 31.008 30.300 -0.081 0.000 1.029 253 R HN 0.517 nan 8.270 nan 0.000 0.488 254 Y N 3.296 123.582 120.300 -0.024 0.000 2.632 254 Y HA 0.080 4.628 4.550 -0.002 0.000 0.336 254 Y C 0.804 176.689 175.900 -0.025 0.000 1.237 254 Y CA 0.120 58.218 58.100 -0.003 0.000 1.595 254 Y CB -0.155 38.331 38.460 0.044 0.000 1.508 254 Y HN 0.486 nan 8.280 nan 0.000 0.480 255 L N 3.910 125.004 121.223 -0.215 0.000 2.592 255 L HA 0.194 4.533 4.340 -0.002 0.000 0.227 255 L C 0.414 177.152 176.870 -0.219 0.000 1.127 255 L CA 0.042 54.762 54.840 -0.200 0.000 0.884 255 L CB -0.151 41.684 42.059 -0.375 0.000 1.065 255 L HN 0.506 nan 8.230 nan 0.000 0.457 256 R N 0.803 121.109 120.500 -0.323 0.000 2.983 256 R HA -0.133 4.206 4.340 -0.002 0.000 0.272 256 R C 0.670 176.512 176.300 -0.764 0.000 0.926 256 R CA 0.211 55.988 56.100 -0.539 0.000 0.667 256 R CB -2.218 27.809 30.300 -0.455 0.000 1.540 256 R HN 0.579 nan 8.270 nan 0.000 0.467 257 G N -0.187 108.153 108.800 -0.767 0.000 2.498 257 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.245 257 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.245 257 G C 0.056 174.459 174.900 -0.829 0.000 1.204 257 G CA 0.177 44.562 45.100 -1.193 0.000 0.933 257 G HN 1.100 nan 8.290 nan 0.000 0.574 258 T N -0.792 113.504 114.554 -0.429 0.000 2.913 258 T HA 0.612 4.961 4.350 -0.002 0.000 0.297 258 T C 0.076 174.708 174.700 -0.113 0.000 1.029 258 T CA 0.853 62.832 62.100 -0.201 0.000 1.104 258 T CB 1.026 69.879 68.868 -0.024 0.000 0.964 258 T HN 1.929 nan 8.240 nan 0.000 0.532 259 H N -0.206 118.821 119.070 -0.072 0.000 2.806 259 H HA 0.655 5.210 4.556 -0.002 0.000 0.367 259 H C 0.984 176.318 175.328 0.011 0.000 1.136 259 H CA -0.887 55.133 56.048 -0.048 0.000 1.178 259 H CB 1.233 30.957 29.762 -0.064 0.000 1.718 259 H HN 0.635 nan 8.280 nan 0.000 0.540 260 G N 1.162 110.033 108.800 0.120 0.000 2.421 260 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.217 260 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.217 260 G C 0.385 175.384 174.900 0.164 0.000 1.143 260 G CA 0.400 45.559 45.100 0.097 0.000 0.784 260 G HN 0.851 nan 8.290 nan 0.000 0.541 261 S N -0.306 115.520 115.700 0.211 0.000 2.568 261 S HA 0.342 4.810 4.470 -0.002 0.000 0.282 261 S C -0.473 174.346 174.600 0.365 0.000 1.338 261 S CA -0.716 57.613 58.200 0.216 0.000 1.045 261 S CB 0.992 64.255 63.200 0.106 0.000 0.873 261 S HN 0.190 nan 8.310 nan 0.000 0.516 262 F N 3.150 123.187 119.950 0.144 0.000 2.391 262 F HA 0.529 5.054 4.527 -0.003 0.000 0.359 262 F C 0.930 176.895 175.800 0.275 0.000 1.122 262 F CA -0.318 57.780 58.000 0.163 0.000 1.120 262 F CB 0.075 39.118 39.000 0.072 0.000 1.142 262 F HN 1.164 nan 8.300 nan 0.000 0.483 263 A N 4.296 126.963 122.820 -0.256 0.000 2.816 263 A HA -0.339 3.980 4.320 -0.002 0.000 0.270 263 A C 1.001 178.722 177.584 0.228 0.000 1.413 263 A CA 1.366 53.277 52.037 -0.210 0.000 0.866 263 A CB -2.649 15.643 19.000 -1.180 0.000 1.032 263 A HN 0.957 nan 8.150 nan 0.000 0.642 264 N N -0.068 118.737 118.700 0.175 0.000 2.235 264 N HA 0.333 5.072 4.740 -0.002 0.000 0.209 264 N C 0.604 176.047 175.510 -0.112 0.000 1.122 264 N CA 0.903 53.996 53.050 0.072 0.000 0.845 264 N CB -0.154 38.326 38.487 -0.012 0.000 1.004 264 N HN 0.785 nan 8.380 nan 0.000 0.499 265 G N 0.239 108.949 108.800 -0.149 0.000 2.795 265 G HA2 0.536 4.495 3.960 -0.002 0.000 0.267 265 G HA3 0.536 4.495 3.960 -0.002 0.000 0.267 265 G C -0.343 174.518 174.900 -0.064 0.000 1.362 265 G CA -0.891 44.076 45.100 -0.222 0.000 1.048 265 G HN 0.182 nan 8.290 nan 0.000 0.547 266 I N 2.357 122.901 120.570 -0.043 0.000 2.270 266 I HA 0.112 4.281 4.170 -0.002 0.000 0.300 266 I C -0.442 175.788 176.117 0.188 0.000 1.186 266 I CA -0.245 61.058 61.300 0.005 0.000 1.431 266 I CB -0.680 37.317 38.000 -0.006 0.000 1.485 266 I HN 0.119 nan 8.210 nan 0.000 0.650 267 N N 5.221 123.996 118.700 0.125 0.000 2.370 267 N HA 0.360 5.099 4.740 -0.002 0.000 0.303 267 N C -1.269 174.416 175.510 0.292 0.000 1.103 267 N CA -0.459 52.735 53.050 0.240 0.000 0.848 267 N CB 2.584 41.201 38.487 0.217 0.000 1.235 267 N HN 0.508 nan 8.380 nan 0.000 0.496 268 W N 3.391 124.787 121.300 0.160 0.000 2.591 268 W HA 0.196 4.855 4.660 -0.002 0.000 0.311 268 W C 0.825 177.329 176.519 -0.026 0.000 1.003 268 W CA -0.590 56.804 57.345 0.082 0.000 1.332 268 W CB 1.047 30.583 29.460 0.128 0.000 1.272 268 W HN 0.690 nan 8.180 nan 0.000 0.412 269 K N 1.897 122.113 120.400 -0.308 0.000 2.034 269 K HA -0.243 4.076 4.320 -0.002 0.000 0.214 269 K C 1.891 178.334 176.600 -0.263 0.000 1.051 269 K CA 2.804 58.793 56.287 -0.496 0.000 0.931 269 K CB -0.209 31.839 32.500 -0.754 0.000 0.715 269 K HN 0.393 nan 8.250 nan 0.000 0.446 270 S N -0.727 114.842 115.700 -0.219 0.000 2.500 270 S HA -0.033 4.436 4.470 -0.002 0.000 0.239 270 S C 1.623 176.302 174.600 0.130 0.000 0.989 270 S CA 0.692 58.857 58.200 -0.057 0.000 0.951 270 S CB -0.244 62.922 63.200 -0.056 0.000 0.759 270 S HN 0.488 nan 8.310 nan 0.000 0.523 271 G N 1.763 110.771 108.800 0.345 0.000 2.542 271 G HA2 0.176 4.135 3.960 -0.002 0.000 0.211 271 G HA3 0.176 4.135 3.960 -0.002 0.000 0.211 271 G C 1.053 176.035 174.900 0.137 0.000 1.702 271 G CA -0.185 45.125 45.100 0.350 0.000 0.935 271 G HN 0.346 nan 8.290 nan 0.000 0.509 272 K N 0.937 121.400 120.400 0.104 0.000 2.358 272 K HA 0.308 4.627 4.320 -0.002 0.000 0.197 272 K C 0.956 177.489 176.600 -0.112 0.000 1.025 272 K CA 0.616 56.809 56.287 -0.156 0.000 1.104 272 K CB 0.722 32.909 32.500 -0.522 0.000 0.855 272 K HN 0.722 nan 8.250 nan 0.000 0.531 273 G N 0.797 109.553 108.800 -0.074 0.000 2.660 273 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.247 273 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.247 273 G C -0.135 174.702 174.900 -0.106 0.000 1.328 273 G CA -0.605 44.404 45.100 -0.152 0.000 0.884 273 G HN 0.097 nan 8.290 nan 0.000 0.531 274 Y N 0.947 121.227 120.300 -0.033 0.000 2.529 274 Y HA 0.233 4.783 4.550 -0.001 0.000 0.290 274 Y C 2.216 178.046 175.900 -0.116 0.000 1.177 274 Y CA 0.779 58.817 58.100 -0.103 0.000 1.305 274 Y CB 0.372 38.722 38.460 -0.183 0.000 1.047 274 Y HN 0.420 nan 8.280 nan 0.000 0.522 275 N N -1.064 117.607 118.700 -0.049 0.000 2.365 275 N HA 0.018 4.756 4.740 -0.002 0.000 0.257 275 N C -1.441 173.730 175.510 -0.565 0.000 1.287 275 N CA 0.126 52.920 53.050 -0.428 0.000 0.882 275 N CB 0.678 39.078 38.487 -0.146 0.000 1.250 275 N HN 0.147 nan 8.380 nan 0.000 0.507 276 Y N 0.670 120.709 120.300 -0.435 0.000 2.362 276 Y HA 0.288 4.837 4.550 -0.002 0.000 0.326 276 Y C -1.031 174.812 175.900 -0.095 0.000 1.083 276 Y CA -0.779 57.168 58.100 -0.256 0.000 1.073 276 Y CB 1.461 39.767 38.460 -0.258 0.000 1.211 276 Y HN -0.180 nan 8.280 nan 0.000 0.433 277 S N 6.033 121.598 115.700 -0.225 0.000 2.429 277 S HA 0.458 4.926 4.470 -0.002 0.000 0.302 277 S C -1.002 173.479 174.600 -0.197 0.000 1.115 277 S CA -0.319 57.819 58.200 -0.102 0.000 1.095 277 S CB 0.053 63.176 63.200 -0.129 0.000 0.987 277 S HN 0.561 nan 8.310 nan 0.000 0.474 278 Y N 3.367 123.667 120.300 -0.000 0.000 2.550 278 Y HA 0.087 4.636 4.550 -0.002 0.000 0.343 278 Y C 1.775 177.507 175.900 -0.279 0.000 1.245 278 Y CA 0.393 58.478 58.100 -0.025 0.000 1.462 278 Y CB 0.584 39.005 38.460 -0.065 0.000 1.340 278 Y HN 0.707 nan 8.280 nan 0.000 0.604 279 K N 0.584 120.761 120.400 -0.370 0.000 2.062 279 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 279 K C -0.512 175.964 176.600 -0.207 0.000 1.051 279 K CA 0.979 56.783 56.287 -0.805 0.000 0.941 279 K CB 0.140 31.794 32.500 -1.410 0.000 0.719 279 K HN 0.421 nan 8.250 nan 0.000 0.440 280 V N 0.722 120.532 119.914 -0.175 0.000 2.588 280 V HA 0.267 4.386 4.120 -0.002 0.000 0.304 280 V C -1.008 174.979 176.094 -0.179 0.000 1.042 280 V CA -0.867 61.352 62.300 -0.135 0.000 0.877 280 V CB 1.606 33.310 31.823 -0.199 0.000 0.996 280 V HN 0.214 nan 8.190 nan 0.000 0.425 281 S N 4.035 119.639 115.700 -0.161 0.000 2.557 281 S HA 0.741 5.209 4.470 -0.002 0.000 0.291 281 S C -1.159 173.305 174.600 -0.226 0.000 1.116 281 S CA -0.517 57.547 58.200 -0.227 0.000 0.992 281 S CB 1.630 64.720 63.200 -0.182 0.000 1.028 281 S HN 0.808 nan 8.310 nan 0.000 0.484 282 E N 3.316 123.353 120.200 -0.271 0.000 2.290 282 E HA 0.399 4.748 4.350 -0.002 0.000 0.274 282 E C -1.274 175.103 176.600 -0.371 0.000 0.889 282 E CA -0.409 55.809 56.400 -0.303 0.000 0.760 282 E CB 2.159 31.697 29.700 -0.269 0.000 1.206 282 E HN 0.645 nan 8.360 nan 0.000 0.419 283 M N 3.323 122.616 119.600 -0.511 0.000 2.311 283 M HA 0.479 4.958 4.480 -0.002 0.000 0.325 283 M C -0.679 175.070 176.300 -0.919 0.000 1.061 283 M CA -0.722 54.150 55.300 -0.714 0.000 0.957 283 M CB 1.832 33.922 32.600 -0.850 0.000 1.646 283 M HN 0.334 nan 8.290 nan 0.000 0.434 284 K N 1.388 121.451 120.400 -0.562 0.000 2.551 284 K HA 0.818 5.137 4.320 -0.002 0.000 0.269 284 K C -1.448 175.248 176.600 0.161 0.000 0.949 284 K CA -0.962 55.203 56.287 -0.204 0.000 0.849 284 K CB 2.284 34.674 32.500 -0.184 0.000 1.411 284 K HN 0.580 nan 8.250 nan 0.000 0.432 285 V N -1.512 118.645 119.914 0.405 0.000 2.960 285 V HA 0.803 4.922 4.120 -0.002 0.000 0.315 285 V C -0.792 175.519 176.094 0.361 0.000 1.087 285 V CA -0.956 61.622 62.300 0.464 0.000 0.982 285 V CB 1.803 33.833 31.823 0.344 0.000 1.039 285 V HN 1.032 nan 8.190 nan 0.000 0.437 286 R N 2.676 123.247 120.500 0.118 0.000 2.604 286 R HA 0.582 4.921 4.340 -0.002 0.000 0.270 286 R C -3.198 173.007 176.300 -0.159 0.000 1.052 286 R CA -1.606 54.343 56.100 -0.251 0.000 0.902 286 R CB 2.976 32.675 30.300 -1.002 0.000 1.233 286 R HN 0.663 nan 8.270 nan 0.000 0.455 287 P HA 0.139 nan 4.420 nan 0.000 0.271 287 P C -0.890 176.352 177.300 -0.098 0.000 1.216 287 P CA -0.054 62.995 63.100 -0.084 0.000 0.776 287 P CB 1.369 33.022 31.700 -0.079 0.000 0.881 288 A N 0.000 122.794 122.820 -0.044 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 288 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 288 A CB 0.000 19.002 19.000 0.003 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486