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 2jhl_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGYFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWSAA DATA SEQUENCE KGYKYSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.331 174.600 -0.448 0.000 1.055 81 S CA 0.000 58.060 58.200 -0.234 0.000 1.107 81 S CB 0.000 63.111 63.200 -0.149 0.000 0.593 82 c N 2.953 121.320 118.600 -0.389 0.000 2.544 82 c HA 0.378 4.961 4.570 0.022 0.000 0.280 82 c C 2.890 176.832 174.090 -0.246 0.000 1.295 82 c CA 1.289 57.352 56.329 -0.443 0.000 1.702 82 c CB -1.328 41.065 42.510 -0.195 0.000 2.090 82 c HN 1.139 nan 8.230 nan 0.000 0.493 83 A N 0.177 122.909 122.820 -0.146 0.000 2.178 83 A HA -0.082 4.251 4.320 0.022 0.000 0.218 83 A C 2.238 179.771 177.584 -0.085 0.000 1.157 83 A CA 2.355 54.340 52.037 -0.088 0.000 0.689 83 A CB -0.917 18.047 19.000 -0.061 0.000 0.787 83 A HN 0.847 nan 8.150 nan 0.000 0.465 84 T N -3.353 111.130 114.554 -0.118 0.000 3.039 84 T HA 0.334 4.697 4.350 0.022 0.000 0.250 84 T C 1.184 175.832 174.700 -0.086 0.000 1.052 84 T CA 0.675 62.722 62.100 -0.089 0.000 1.125 84 T CB -0.485 68.334 68.868 -0.082 0.000 0.908 84 T HN 0.414 nan 8.240 nan 0.000 0.473 85 G N 3.276 111.978 108.800 -0.164 0.000 2.667 85 G HA2 0.481 4.455 3.960 0.022 0.000 0.250 85 G HA3 0.481 4.455 3.960 0.022 0.000 0.250 85 G C -2.553 172.376 174.900 0.049 0.000 1.212 85 G CA -1.166 43.876 45.100 -0.097 0.000 0.874 85 G HN 0.323 nan 8.290 nan 0.000 0.561 86 P HA 0.216 nan 4.420 nan 0.000 0.275 86 P C -0.145 177.224 177.300 0.115 0.000 1.227 86 P CA -0.239 62.910 63.100 0.081 0.000 0.781 86 P CB 1.462 33.179 31.700 0.028 0.000 0.906 87 R N 1.739 122.267 120.500 0.047 0.000 2.308 87 R HA 0.161 4.514 4.340 0.022 0.000 0.202 87 R C 0.375 176.676 176.300 0.002 0.000 0.898 87 R CA 0.198 56.322 56.100 0.040 0.000 1.046 87 R CB -0.197 30.115 30.300 0.019 0.000 1.026 87 R HN 0.630 nan 8.270 nan 0.000 0.512 88 N N -2.856 115.829 118.700 -0.024 0.000 3.339 88 N HA 0.056 4.809 4.740 0.022 0.000 0.275 88 N C -0.227 175.234 175.510 -0.083 0.000 1.514 88 N CA -0.790 52.233 53.050 -0.046 0.000 0.879 88 N CB 0.136 38.598 38.487 -0.041 0.000 1.557 88 N HN -0.205 nan 8.380 nan 0.000 0.524 89 c N -1.025 117.518 118.600 -0.095 0.000 2.446 89 c HA 0.115 4.698 4.570 0.022 0.000 0.279 89 c C 2.249 176.246 174.090 -0.155 0.000 1.366 89 c CA 0.896 57.141 56.329 -0.140 0.000 1.763 89 c CB -1.153 41.293 42.510 -0.107 0.000 1.929 89 c HN 0.816 nan 8.230 nan 0.000 0.509 90 K N 1.789 122.102 120.400 -0.146 0.000 2.097 90 K HA -0.093 4.240 4.320 0.022 0.000 0.205 90 K C 1.417 177.944 176.600 -0.123 0.000 1.050 90 K CA 1.658 57.850 56.287 -0.158 0.000 0.938 90 K CB -0.532 31.861 32.500 -0.177 0.000 0.718 90 K HN 0.338 nan 8.250 nan 0.000 0.442 91 D N 0.354 120.696 120.400 -0.098 0.000 2.123 91 D HA -0.169 4.484 4.640 0.022 0.000 0.196 91 D C 1.889 178.149 176.300 -0.067 0.000 0.992 91 D CA 1.227 55.185 54.000 -0.070 0.000 0.833 91 D CB -0.149 40.624 40.800 -0.045 0.000 0.954 91 D HN 0.200 nan 8.370 nan 0.000 0.455 92 L N -0.012 121.146 121.223 -0.109 0.000 2.056 92 L HA -0.147 4.206 4.340 0.022 0.000 0.207 92 L C 2.390 179.228 176.870 -0.053 0.000 1.078 92 L CA 0.446 55.223 54.840 -0.106 0.000 0.749 92 L CB -0.341 41.474 42.059 -0.407 0.000 0.901 92 L HN 0.066 nan 8.230 nan 0.000 0.433 93 L N -0.091 121.041 121.223 -0.151 0.000 2.046 93 L HA -0.230 4.123 4.340 0.022 0.000 0.208 93 L C 1.942 178.668 176.870 -0.241 0.000 1.077 93 L CA 1.870 56.584 54.840 -0.210 0.000 0.747 93 L CB -0.679 41.285 42.059 -0.159 0.000 0.896 93 L HN 0.203 nan 8.230 nan 0.000 0.432 94 D N -0.310 120.002 120.400 -0.147 0.000 2.218 94 D HA -0.145 4.508 4.640 0.022 0.000 0.204 94 D C 1.923 178.147 176.300 -0.127 0.000 0.976 94 D CA 1.051 54.982 54.000 -0.114 0.000 0.853 94 D CB -0.069 40.685 40.800 -0.077 0.000 0.939 94 D HN 0.404 nan 8.370 nan 0.000 0.481 95 R N -0.708 119.715 120.500 -0.129 0.000 2.334 95 R HA 0.285 4.638 4.340 0.022 0.000 0.220 95 R C 1.035 177.132 176.300 -0.339 0.000 0.917 95 R CA 0.438 56.454 56.100 -0.139 0.000 1.073 95 R CB 0.542 30.839 30.300 -0.004 0.000 1.056 95 R HN 0.088 nan 8.270 nan 0.000 0.506 96 G N 0.347 108.832 108.800 -0.526 0.000 2.132 96 G HA2 -0.294 3.680 3.960 0.022 0.000 0.228 96 G HA3 -0.294 3.680 3.960 0.022 0.000 0.228 96 G C -0.439 173.849 174.900 -1.020 0.000 1.000 96 G CA -0.519 44.039 45.100 -0.904 0.000 0.693 96 G HN 0.355 nan 8.290 nan 0.000 0.515 97 Y N 0.197 120.121 120.300 -0.626 0.000 2.627 97 Y HA 0.531 5.094 4.550 0.021 0.000 0.347 97 Y C 1.242 176.913 175.900 -0.382 0.000 1.099 97 Y CA -0.720 57.149 58.100 -0.385 0.000 1.408 97 Y CB 0.094 38.346 38.460 -0.346 0.000 1.247 97 Y HN 0.125 nan 8.280 nan 0.000 0.506 98 F N 0.629 120.627 119.950 0.081 0.000 2.698 98 F HA 0.163 4.702 4.527 0.021 0.000 0.295 98 F C 0.490 176.325 175.800 0.059 0.000 1.124 98 F CA -0.008 58.018 58.000 0.044 0.000 1.426 98 F CB 0.127 39.134 39.000 0.012 0.000 1.120 98 F HN 0.183 nan 8.300 nan 0.000 0.583 99 L N -0.218 121.152 121.223 0.245 0.000 2.325 99 L HA 0.361 4.714 4.340 0.022 0.000 0.279 99 L C 0.551 177.521 176.870 0.167 0.000 1.054 99 L CA -0.752 54.197 54.840 0.181 0.000 0.804 99 L CB 1.226 43.382 42.059 0.162 0.000 1.200 99 L HN -0.196 nan 8.230 nan 0.000 0.436 100 S N 1.013 116.780 115.700 0.112 0.000 2.573 100 S HA 0.612 5.096 4.470 0.022 0.000 0.277 100 S C 0.414 175.062 174.600 0.081 0.000 1.346 100 S CA 0.168 58.414 58.200 0.077 0.000 1.034 100 S CB 1.178 64.393 63.200 0.026 0.000 0.879 100 S HN 0.944 nan 8.310 nan 0.000 0.528 101 G N 0.601 109.416 108.800 0.025 0.000 2.341 101 G HA2 0.273 4.246 3.960 0.022 0.000 0.293 101 G HA3 0.273 4.246 3.960 0.022 0.000 0.293 101 G C -2.227 172.548 174.900 -0.209 0.000 1.298 101 G CA -1.169 43.896 45.100 -0.059 0.000 0.868 101 G HN 0.561 nan 8.290 nan 0.000 0.540 102 W N 0.697 121.855 121.300 -0.236 0.000 2.322 102 W HA 0.698 5.369 4.660 0.020 0.000 0.307 102 W C 0.283 176.506 176.519 -0.495 0.000 1.220 102 W CA 0.230 57.423 57.345 -0.254 0.000 1.210 102 W CB 0.925 30.255 29.460 -0.217 0.000 1.223 102 W HN 0.576 nan 8.180 nan 0.000 0.511 103 H N 0.076 119.149 119.070 0.006 0.000 2.851 103 H HA 0.416 4.985 4.556 0.022 0.000 0.372 103 H C -0.288 174.979 175.328 -0.101 0.000 1.158 103 H CA -0.973 55.013 56.048 -0.104 0.000 1.159 103 H CB 1.460 31.075 29.762 -0.244 0.000 1.757 103 H HN 0.082 nan 8.280 nan 0.000 0.546 104 T N 3.226 117.769 114.554 -0.019 0.000 2.832 104 T HA 0.412 4.775 4.350 0.022 0.000 0.296 104 T C 0.273 174.857 174.700 -0.193 0.000 0.968 104 T CA -0.371 61.647 62.100 -0.137 0.000 1.107 104 T CB -0.240 68.517 68.868 -0.185 0.000 0.916 104 T HN 0.443 nan 8.240 nan 0.000 0.517 105 I N -0.515 119.894 120.570 -0.269 0.000 3.170 105 I HA 0.720 4.903 4.170 0.022 0.000 0.312 105 I C -1.479 174.346 176.117 -0.486 0.000 1.085 105 I CA -1.527 59.635 61.300 -0.229 0.000 0.999 105 I CB 1.360 39.307 38.000 -0.089 0.000 1.233 105 I HN 0.439 nan 8.210 nan 0.000 0.467 106 Y N 2.552 122.839 120.300 -0.021 0.000 2.328 106 Y HA 0.650 5.213 4.550 0.022 0.000 0.336 106 Y C -0.191 175.697 175.900 -0.019 0.000 0.960 106 Y CA -0.662 57.428 58.100 -0.017 0.000 1.134 106 Y CB 1.389 39.840 38.460 -0.015 0.000 1.166 106 Y HN 0.402 nan 8.280 nan 0.000 0.464 107 L N 5.134 126.397 121.223 0.067 0.000 2.476 107 L HA 0.177 4.530 4.340 0.022 0.000 0.255 107 L C -1.284 175.615 176.870 0.047 0.000 1.218 107 L CA -1.602 53.257 54.840 0.031 0.000 0.819 107 L CB 0.377 42.440 42.059 0.006 0.000 1.119 107 L HN 0.413 nan 8.230 nan 0.000 0.485 108 P HA -0.194 nan 4.420 nan 0.000 0.216 108 P C 0.502 177.818 177.300 0.026 0.000 1.150 108 P CA 1.312 64.419 63.100 0.011 0.000 0.843 108 P CB -0.042 31.647 31.700 -0.018 0.000 0.787 109 D N -2.360 118.060 120.400 0.033 0.000 2.336 109 D HA -0.024 4.629 4.640 0.022 0.000 0.229 109 D C 0.285 176.618 176.300 0.054 0.000 1.061 109 D CA -0.325 53.699 54.000 0.041 0.000 0.875 109 D CB -1.287 39.539 40.800 0.043 0.000 0.904 109 D HN 0.118 nan 8.370 nan 0.000 0.525 110 c N -0.467 118.179 118.600 0.077 0.000 4.593 110 c HA -0.199 4.384 4.570 0.022 0.000 0.263 110 c C 0.817 175.009 174.090 0.169 0.000 1.378 110 c CA -0.011 56.395 56.329 0.127 0.000 1.666 110 c CB -2.821 39.733 42.510 0.073 0.000 1.603 110 c HN 0.633 nan 8.230 nan 0.000 0.704 111 R N 2.311 122.871 120.500 0.100 0.000 2.449 111 R HA 0.301 4.654 4.340 0.022 0.000 0.296 111 R C -2.107 174.200 176.300 0.012 0.000 1.047 111 R CA -0.480 55.657 56.100 0.062 0.000 1.018 111 R CB 0.664 30.981 30.300 0.030 0.000 0.962 111 R HN 0.313 nan 8.270 nan 0.000 0.428 112 P HA 0.107 nan 4.420 nan 0.000 0.279 112 P C -1.374 175.800 177.300 -0.210 0.000 1.239 112 P CA -0.346 62.563 63.100 -0.318 0.000 0.789 112 P CB 1.150 32.672 31.700 -0.298 0.000 0.933 113 L N 2.502 123.579 121.223 -0.244 0.000 2.464 113 L HA 0.464 4.817 4.340 0.022 0.000 0.266 113 L C -0.763 176.039 176.870 -0.113 0.000 0.965 113 L CA -0.120 54.640 54.840 -0.133 0.000 0.833 113 L CB 2.112 44.119 42.059 -0.087 0.000 1.296 113 L HN 0.198 nan 8.230 nan 0.000 0.405 114 T N 4.598 119.121 114.554 -0.052 0.000 2.743 114 T HA 0.627 4.990 4.350 0.022 0.000 0.293 114 T C -0.280 174.533 174.700 0.189 0.000 0.945 114 T CA -0.142 61.980 62.100 0.038 0.000 1.030 114 T CB 0.724 69.599 68.868 0.013 0.000 0.912 114 T HN 0.642 nan 8.240 nan 0.000 0.483 115 V N 2.043 122.052 119.914 0.158 0.000 3.001 115 V HA 0.779 4.912 4.120 0.022 0.000 0.314 115 V C -0.725 175.121 176.094 -0.413 0.000 1.099 115 V CA -1.468 60.824 62.300 -0.014 0.000 0.989 115 V CB 1.825 33.610 31.823 -0.064 0.000 1.040 115 V HN 0.618 nan 8.190 nan 0.000 0.434 116 L N 3.313 123.893 121.223 -1.072 0.000 2.281 116 L HA 0.611 4.964 4.340 0.022 0.000 0.285 116 L C -0.132 176.466 176.870 -0.453 0.000 1.074 116 L CA 0.246 54.350 54.840 -1.226 0.000 0.817 116 L CB 0.149 41.326 42.059 -1.469 0.000 1.168 116 L HN 0.944 nan 8.230 nan 0.000 0.434 117 c N 4.068 122.510 118.600 -0.263 0.000 2.285 117 c HA 0.336 4.919 4.570 0.022 0.000 0.335 117 c C 0.080 174.135 174.090 -0.058 0.000 1.267 117 c CA -0.809 55.460 56.329 -0.100 0.000 1.762 117 c CB 0.331 42.796 42.510 -0.075 0.000 2.365 117 c HN 0.726 nan 8.230 nan 0.000 0.527 118 D N 3.794 124.202 120.400 0.012 0.000 2.411 118 D HA 0.234 4.887 4.640 0.022 0.000 0.225 118 D C 0.586 176.964 176.300 0.130 0.000 1.156 118 D CA -0.257 53.776 54.000 0.055 0.000 0.874 118 D CB 0.671 41.496 40.800 0.042 0.000 1.034 118 D HN 0.356 nan 8.370 nan 0.000 0.502 119 M N 2.389 122.039 119.600 0.083 0.000 2.428 119 M HA 0.093 4.586 4.480 0.022 0.000 0.239 119 M C 0.833 177.198 176.300 0.108 0.000 1.121 119 M CA 0.209 55.563 55.300 0.089 0.000 1.019 119 M CB -0.101 32.546 32.600 0.078 0.000 1.485 119 M HN 0.317 nan 8.290 nan 0.000 0.484 120 D N 0.187 120.641 120.400 0.090 0.000 2.379 120 D HA 0.025 4.678 4.640 0.022 0.000 0.218 120 D C -0.103 176.220 176.300 0.037 0.000 1.006 120 D CA 0.729 54.760 54.000 0.052 0.000 0.893 120 D CB 0.757 41.565 40.800 0.013 0.000 1.019 120 D HN 0.042 nan 8.370 nan 0.000 0.503 121 T N 0.815 115.399 114.554 0.050 0.000 2.780 121 T HA 0.172 4.535 4.350 0.022 0.000 0.294 121 T C -0.511 174.279 174.700 0.151 0.000 0.949 121 T CA -0.246 61.845 62.100 -0.016 0.000 1.074 121 T CB 1.154 69.901 68.868 -0.201 0.000 0.910 121 T HN 0.107 nan 8.240 nan 0.000 0.501 122 D N 2.242 122.677 120.400 0.058 0.000 2.735 122 D HA -0.188 4.465 4.640 0.022 0.000 0.235 122 D C 1.280 177.710 176.300 0.217 0.000 1.175 122 D CA 1.923 55.992 54.000 0.116 0.000 0.683 122 D CB -1.269 39.590 40.800 0.098 0.000 1.008 122 D HN 1.106 nan 8.370 nan 0.000 0.416 123 G N -0.974 107.892 108.800 0.111 0.000 2.267 123 G HA2 0.025 3.998 3.960 0.022 0.000 0.257 123 G HA3 0.025 3.998 3.960 0.022 0.000 0.257 123 G C 1.547 176.472 174.900 0.041 0.000 0.998 123 G CA 0.730 45.864 45.100 0.056 0.000 0.620 123 G HN 1.939 nan 8.290 nan 0.000 0.529 124 G N -1.214 107.661 108.800 0.126 0.000 2.725 124 G HA2 0.455 4.428 3.960 0.022 0.000 0.220 124 G HA3 0.455 4.428 3.960 0.022 0.000 0.220 124 G C 1.425 176.198 174.900 -0.212 0.000 1.357 124 G CA 1.329 46.479 45.100 0.083 0.000 0.866 124 G HN 2.553 nan 8.290 nan 0.000 0.548 125 G N -2.381 106.330 108.800 -0.148 0.000 2.136 125 G HA2 -0.164 3.809 3.960 0.022 0.000 0.242 125 G HA3 -0.164 3.809 3.960 0.022 0.000 0.242 125 G C 0.371 175.102 174.900 -0.281 0.000 0.989 125 G CA 1.022 45.974 45.100 -0.247 0.000 0.682 125 G HN 1.537 nan 8.290 nan 0.000 0.522 126 W N 0.527 121.785 121.300 -0.070 0.000 2.315 126 W HA 0.591 5.265 4.660 0.024 0.000 0.316 126 W C 0.551 177.022 176.519 -0.081 0.000 1.211 126 W CA -0.400 56.905 57.345 -0.067 0.000 1.201 126 W CB 1.120 30.532 29.460 -0.080 0.000 1.184 126 W HN 0.021 nan 8.180 nan 0.000 0.544 127 T N 3.226 117.891 114.554 0.185 0.000 2.738 127 T HA 0.314 4.677 4.350 0.022 0.000 0.298 127 T C -0.234 174.530 174.700 0.107 0.000 0.962 127 T CA -0.591 61.562 62.100 0.088 0.000 0.972 127 T CB 0.313 69.223 68.868 0.071 0.000 0.928 127 T HN 0.085 nan 8.240 nan 0.000 0.474 128 V N 5.841 125.763 119.914 0.013 0.000 2.461 128 V HA 0.262 4.395 4.120 0.022 0.000 0.275 128 V C 0.620 176.768 176.094 0.091 0.000 1.047 128 V CA -0.320 61.956 62.300 -0.039 0.000 0.955 128 V CB 0.092 31.877 31.823 -0.063 0.000 0.988 128 V HN 0.965 nan 8.190 nan 0.000 0.471 129 F N 1.338 121.254 119.950 -0.057 0.000 2.706 129 F HA 0.486 5.027 4.527 0.023 0.000 0.308 129 F C 0.473 176.068 175.800 -0.342 0.000 1.095 129 F CA -0.136 57.788 58.000 -0.128 0.000 1.244 129 F CB 0.356 39.193 39.000 -0.272 0.000 1.063 129 F HN 0.440 nan 8.300 nan 0.000 0.582 130 Q N 1.903 121.329 119.800 -0.623 0.000 2.345 130 Q HA 0.471 4.824 4.340 0.022 0.000 0.275 130 Q C -1.680 173.954 176.000 -0.610 0.000 1.063 130 Q CA -0.639 54.893 55.803 -0.451 0.000 0.819 130 Q CB 2.970 31.721 28.738 0.022 0.000 1.356 130 Q HN 0.531 nan 8.270 nan 0.000 0.418 131 R N 2.822 122.928 120.500 -0.656 0.000 2.522 131 R HA 0.498 4.851 4.340 0.022 0.000 0.283 131 R C -1.324 174.860 176.300 -0.194 0.000 1.074 131 R CA -0.462 55.375 56.100 -0.439 0.000 0.925 131 R CB 1.207 31.212 30.300 -0.493 0.000 1.205 131 R HN 0.579 nan 8.270 nan 0.000 0.436 132 R N 4.594 125.012 120.500 -0.136 0.000 2.750 132 R HA 0.463 4.816 4.340 0.022 0.000 0.281 132 R C -0.158 176.160 176.300 0.029 0.000 0.972 132 R CA -0.960 55.104 56.100 -0.060 0.000 0.912 132 R CB 1.855 32.104 30.300 -0.086 0.000 1.187 132 R HN 0.767 nan 8.270 nan 0.000 0.464 133 M N -1.593 118.043 119.600 0.060 0.000 2.477 133 M HA 0.200 4.693 4.480 0.022 0.000 0.457 133 M C -0.464 175.859 176.300 0.037 0.000 1.097 133 M CA -0.193 55.154 55.300 0.078 0.000 1.005 133 M CB -0.067 32.550 32.600 0.029 0.000 2.114 133 M HN 0.518 nan 8.290 nan 0.000 0.710 134 D N -1.087 119.166 120.400 -0.244 0.000 2.520 134 D HA 0.324 4.977 4.640 0.022 0.000 0.386 134 D C 1.201 176.958 176.300 -0.907 0.000 1.267 134 D CA 0.634 54.393 54.000 -0.402 0.000 0.958 134 D CB -0.452 40.282 40.800 -0.110 0.000 1.462 134 D HN 0.661 nan 8.370 nan 0.000 0.438 135 G N 0.818 108.843 108.800 -1.293 0.000 2.148 135 G HA2 -0.366 3.607 3.960 0.022 0.000 0.254 135 G HA3 -0.366 3.607 3.960 0.022 0.000 0.254 135 G C 1.240 176.019 174.900 -0.201 0.000 0.981 135 G CA 1.271 45.894 45.100 -0.794 0.000 0.670 135 G HN 0.962 nan 8.290 nan 0.000 0.528 136 S N -1.684 113.940 115.700 -0.125 0.000 2.423 136 S HA 0.275 4.758 4.470 0.022 0.000 0.231 136 S C 0.997 175.643 174.600 0.077 0.000 1.014 136 S CA 1.179 59.377 58.200 -0.003 0.000 0.965 136 S CB 0.321 63.528 63.200 0.012 0.000 0.785 136 S HN 0.947 nan 8.310 nan 0.000 0.495 137 V N 2.611 122.625 119.914 0.166 0.000 2.483 137 V HA 0.389 4.522 4.120 0.022 0.000 0.295 137 V C -0.419 175.880 176.094 0.341 0.000 1.035 137 V CA -0.979 61.471 62.300 0.250 0.000 0.896 137 V CB 1.593 33.623 31.823 0.346 0.000 0.986 137 V HN 0.249 nan 8.190 nan 0.000 0.447 138 D N 2.591 123.104 120.400 0.189 0.000 2.339 138 D HA 0.183 4.836 4.640 0.022 0.000 0.256 138 D C 0.106 176.488 176.300 0.138 0.000 1.214 138 D CA 0.112 54.222 54.000 0.182 0.000 0.877 138 D CB 0.816 41.650 40.800 0.056 0.000 1.111 138 D HN 0.377 nan 8.370 nan 0.000 0.478 139 F N 2.661 122.723 119.950 0.186 0.000 2.727 139 F HA 0.096 4.636 4.527 0.022 0.000 0.302 139 F C 0.517 176.500 175.800 0.304 0.000 1.097 139 F CA -0.399 57.773 58.000 0.287 0.000 1.330 139 F CB -0.097 39.155 39.000 0.419 0.000 1.084 139 F HN 0.395 nan 8.300 nan 0.000 0.578 140 Y N 3.317 123.735 120.300 0.196 0.000 2.667 140 Y HA 0.344 4.907 4.550 0.022 0.000 0.340 140 Y C 0.290 176.227 175.900 0.061 0.000 1.303 140 Y CA -0.928 57.264 58.100 0.153 0.000 1.769 140 Y CB -0.742 37.785 38.460 0.111 0.000 1.804 140 Y HN -0.161 nan 8.280 nan 0.000 0.451 141 R N 1.409 121.888 120.500 -0.035 0.000 2.902 141 R HA 0.304 4.657 4.340 0.022 0.000 0.258 141 R C -0.326 175.972 176.300 -0.004 0.000 1.071 141 R CA -0.843 55.145 56.100 -0.187 0.000 1.024 141 R CB 0.755 30.695 30.300 -0.600 0.000 1.184 141 R HN 0.523 nan 8.270 nan 0.000 0.492 142 D N -0.972 119.422 120.400 -0.011 0.000 2.451 142 D HA -0.030 4.623 4.640 0.022 0.000 0.259 142 D C 0.964 177.433 176.300 0.281 0.000 1.201 142 D CA -0.617 53.448 54.000 0.108 0.000 1.028 142 D CB 0.497 41.334 40.800 0.062 0.000 1.095 142 D HN 0.510 nan 8.370 nan 0.000 0.539 143 W N 0.239 121.620 121.300 0.136 0.000 2.338 143 W HA -0.258 4.415 4.660 0.022 0.000 0.304 143 W C 1.780 178.421 176.519 0.203 0.000 1.212 143 W CA 2.178 59.642 57.345 0.198 0.000 1.264 143 W CB -0.340 29.212 29.460 0.152 0.000 1.142 143 W HN 0.522 nan 8.180 nan 0.000 0.512 144 A N 0.870 123.853 122.820 0.272 0.000 1.877 144 A HA -0.124 4.209 4.320 0.022 0.000 0.216 144 A C 2.168 179.799 177.584 0.078 0.000 1.186 144 A CA 2.870 55.002 52.037 0.158 0.000 0.620 144 A CB -1.405 17.680 19.000 0.142 0.000 0.822 144 A HN 0.312 nan 8.150 nan 0.000 0.443 145 A N -1.484 121.373 122.820 0.062 0.000 1.883 145 A HA -0.125 4.208 4.320 0.022 0.000 0.217 145 A C 2.120 179.779 177.584 0.125 0.000 1.186 145 A CA 1.677 53.730 52.037 0.027 0.000 0.624 145 A CB -0.902 17.967 19.000 -0.217 0.000 0.822 145 A HN 0.597 nan 8.150 nan 0.000 0.444 146 Y N -0.038 120.304 120.300 0.070 0.000 2.293 146 Y HA -0.177 4.386 4.550 0.021 0.000 0.291 146 Y C 2.442 178.237 175.900 -0.176 0.000 1.137 146 Y CA 1.905 59.976 58.100 -0.048 0.000 1.202 146 Y CB -0.097 38.195 38.460 -0.280 0.000 0.990 146 Y HN 0.370 nan 8.280 nan 0.000 0.537 147 K N 0.749 121.043 120.400 -0.176 0.000 2.026 147 K HA -0.265 4.069 4.320 0.022 0.000 0.208 147 K C 2.004 178.564 176.600 -0.068 0.000 1.048 147 K CA 2.055 58.205 56.287 -0.228 0.000 0.929 147 K CB -0.154 32.273 32.500 -0.121 0.000 0.713 147 K HN 0.525 nan 8.250 nan 0.000 0.439 148 Q N -0.527 119.279 119.800 0.011 0.000 2.302 148 Q HA 0.142 4.495 4.340 0.022 0.000 0.202 148 Q C 0.433 176.452 176.000 0.031 0.000 0.936 148 Q CA 0.582 56.402 55.803 0.028 0.000 0.886 148 Q CB 0.358 29.121 28.738 0.041 0.000 0.986 148 Q HN 0.312 nan 8.270 nan 0.000 0.487 149 G N 1.133 109.983 108.800 0.082 0.000 2.663 149 G HA2 0.037 4.011 3.960 0.022 0.000 0.686 149 G HA3 0.037 4.011 3.960 0.022 0.000 0.686 149 G C -0.675 174.277 174.900 0.087 0.000 1.246 149 G CA -0.438 44.687 45.100 0.042 0.000 0.795 149 G HN 0.585 nan 8.290 nan 0.000 0.627 150 F N -1.101 118.839 119.950 -0.018 0.000 2.741 150 F HA 0.905 5.444 4.527 0.020 0.000 0.311 150 F C 0.702 176.480 175.800 -0.036 0.000 1.149 150 F CA 0.018 57.962 58.000 -0.093 0.000 0.930 150 F CB 1.102 39.970 39.000 -0.220 0.000 1.312 150 F HN 2.498 nan 8.300 nan 0.000 0.450 151 G N 0.696 109.623 108.800 0.211 0.000 2.416 151 G HA2 0.365 4.338 3.960 0.022 0.000 0.203 151 G HA3 0.365 4.338 3.960 0.022 0.000 0.203 151 G C -1.318 173.638 174.900 0.093 0.000 1.227 151 G CA -0.383 44.823 45.100 0.177 0.000 1.041 151 G HN 1.639 nan 8.290 nan 0.000 0.546 152 S N -1.089 114.689 115.700 0.130 0.000 2.547 152 S HA 0.568 5.051 4.470 0.022 0.000 0.281 152 S C 0.917 175.487 174.600 -0.051 0.000 1.118 152 S CA 0.434 58.632 58.200 -0.003 0.000 0.947 152 S CB 1.816 65.035 63.200 0.032 0.000 1.053 152 S HN 0.689 nan 8.310 nan 0.000 0.482 153 Q N 2.231 121.781 119.800 -0.416 0.000 2.234 153 Q HA -0.082 4.271 4.340 0.022 0.000 0.206 153 Q C 0.942 176.892 176.000 -0.083 0.000 0.980 153 Q CA 1.377 56.724 55.803 -0.759 0.000 0.869 153 Q CB -0.287 27.515 28.738 -1.561 0.000 0.912 153 Q HN 0.644 nan 8.270 nan 0.000 0.436 154 L N -1.197 119.998 121.223 -0.047 0.000 2.554 154 L HA 0.107 4.460 4.340 0.022 0.000 0.226 154 L C 1.117 178.075 176.870 0.146 0.000 1.137 154 L CA 0.915 55.791 54.840 0.061 0.000 0.863 154 L CB 0.072 42.132 42.059 0.002 0.000 0.985 154 L HN 0.172 nan 8.230 nan 0.000 0.451 155 G N -1.894 107.034 108.800 0.214 0.000 3.319 155 G HA2 0.236 4.209 3.960 0.022 0.000 0.158 155 G HA3 0.236 4.209 3.960 0.022 0.000 0.158 155 G C -0.922 174.191 174.900 0.355 0.000 1.205 155 G CA -0.512 44.727 45.100 0.232 0.000 1.252 155 G HN 0.052 nan 8.290 nan 0.000 0.668 156 E N 0.285 120.666 120.200 0.302 0.000 2.301 156 E HA 0.546 4.909 4.350 0.022 0.000 0.275 156 E C -1.065 175.823 176.600 0.481 0.000 1.030 156 E CA -0.172 56.435 56.400 0.344 0.000 0.852 156 E CB 1.379 31.301 29.700 0.369 0.000 1.060 156 E HN 0.437 nan 8.360 nan 0.000 0.401 157 F N -0.599 119.563 119.950 0.354 0.000 2.741 157 F HA 0.503 5.043 4.527 0.022 0.000 0.313 157 F C -1.912 173.974 175.800 0.143 0.000 1.153 157 F CA -1.290 56.784 58.000 0.123 0.000 0.931 157 F CB 1.170 40.228 39.000 0.096 0.000 1.335 157 F HN 0.490 nan 8.300 nan 0.000 0.460 158 W N 4.773 125.834 121.300 -0.398 0.000 2.538 158 W HA 0.408 5.080 4.660 0.020 0.000 0.322 158 W C -0.334 176.155 176.519 -0.050 0.000 1.028 158 W CA -0.934 56.223 57.345 -0.314 0.000 1.228 158 W CB 2.178 31.098 29.460 -0.901 0.000 1.356 158 W HN 0.843 nan 8.180 nan 0.000 0.452 159 L N 5.302 126.413 121.223 -0.187 0.000 2.131 159 L HA 0.182 4.535 4.340 0.022 0.000 0.210 159 L C 0.827 177.583 176.870 -0.191 0.000 1.092 159 L CA 2.468 57.269 54.840 -0.064 0.000 0.759 159 L CB -0.758 41.301 42.059 0.001 0.000 0.903 159 L HN 0.683 nan 8.230 nan 0.000 0.435 160 G N -1.445 107.125 108.800 -0.383 0.000 3.014 160 G HA2 -0.187 3.786 3.960 0.022 0.000 0.683 160 G HA3 -0.187 3.786 3.960 0.022 0.000 0.683 160 G C 0.064 174.830 174.900 -0.222 0.000 1.271 160 G CA -0.130 44.897 45.100 -0.121 0.000 0.843 160 G HN 0.096 nan 8.290 nan 0.000 0.612 161 N N 0.658 119.207 118.700 -0.252 0.000 2.166 161 N HA -0.076 4.677 4.740 0.022 0.000 0.186 161 N C 1.716 176.967 175.510 -0.431 0.000 1.019 161 N CA 1.497 54.148 53.050 -0.664 0.000 0.856 161 N CB -0.062 37.406 38.487 -1.699 0.000 0.993 161 N HN 0.650 nan 8.380 nan 0.000 0.426 162 D N 0.882 121.170 120.400 -0.187 0.000 2.104 162 D HA -0.099 4.554 4.640 0.022 0.000 0.194 162 D C 1.487 177.824 176.300 0.063 0.000 0.994 162 D CA 0.846 54.900 54.000 0.091 0.000 0.830 162 D CB -0.351 40.511 40.800 0.102 0.000 0.959 162 D HN 0.233 nan 8.370 nan 0.000 0.452 163 N N 0.589 119.269 118.700 -0.033 0.000 2.120 163 N HA -0.086 4.667 4.740 0.022 0.000 0.188 163 N C 2.149 177.611 175.510 -0.081 0.000 1.024 163 N CA 0.495 53.515 53.050 -0.051 0.000 0.852 163 N CB -0.310 38.133 38.487 -0.073 0.000 1.003 163 N HN 0.287 nan 8.380 nan 0.000 0.424 164 I N 0.633 121.108 120.570 -0.158 0.000 2.252 164 I HA -0.254 3.929 4.170 0.022 0.000 0.245 164 I C 2.469 178.530 176.117 -0.093 0.000 1.102 164 I CA 0.989 62.156 61.300 -0.223 0.000 1.385 164 I CB -0.435 37.295 38.000 -0.451 0.000 1.064 164 I HN 0.309 nan 8.210 nan 0.000 0.414 165 H N 1.645 120.671 119.070 -0.074 0.000 2.290 165 H HA -0.226 4.343 4.556 0.022 0.000 0.298 165 H C 2.227 177.550 175.328 -0.008 0.000 1.087 165 H CA 1.951 58.000 56.048 0.001 0.000 1.291 165 H CB 0.185 30.017 29.762 0.117 0.000 1.369 165 H HN 0.346 nan 8.280 nan 0.000 0.492 166 A N 1.234 123.947 122.820 -0.179 0.000 1.933 166 A HA -0.096 4.237 4.320 0.022 0.000 0.218 166 A C 2.793 180.280 177.584 -0.162 0.000 1.175 166 A CA 1.217 53.128 52.037 -0.211 0.000 0.628 166 A CB -0.837 18.132 19.000 -0.053 0.000 0.814 166 A HN 0.456 nan 8.150 nan 0.000 0.444 167 L N -0.267 120.892 121.223 -0.106 0.000 2.201 167 L HA -0.117 4.236 4.340 0.022 0.000 0.212 167 L C 2.474 179.313 176.870 -0.052 0.000 1.105 167 L CA 1.693 56.498 54.840 -0.060 0.000 0.775 167 L CB -0.253 41.789 42.059 -0.029 0.000 0.913 167 L HN 0.662 nan 8.230 nan 0.000 0.440 168 T N -5.215 109.284 114.554 -0.091 0.000 3.054 168 T HA 0.287 4.650 4.350 0.022 0.000 0.255 168 T C 1.588 176.224 174.700 -0.107 0.000 1.035 168 T CA 0.360 62.424 62.100 -0.061 0.000 0.941 168 T CB 0.487 69.319 68.868 -0.061 0.000 1.026 168 T HN 0.163 nan 8.240 nan 0.000 0.533 169 A N 1.439 124.148 122.820 -0.184 0.000 1.929 169 A HA 0.133 4.466 4.320 0.022 0.000 0.216 169 A C 1.389 178.922 177.584 -0.084 0.000 1.176 169 A CA 0.530 52.463 52.037 -0.174 0.000 0.628 169 A CB -0.331 18.493 19.000 -0.293 0.000 0.816 169 A HN 0.602 nan 8.150 nan 0.000 0.444 170 Q N -0.822 118.936 119.800 -0.069 0.000 2.267 170 Q HA 0.446 4.799 4.340 0.022 0.000 0.255 170 Q C 0.789 176.775 176.000 -0.023 0.000 0.923 170 Q CA 0.285 56.065 55.803 -0.037 0.000 0.925 170 Q CB 1.025 29.744 28.738 -0.031 0.000 1.195 170 Q HN 0.749 nan 8.270 nan 0.000 0.417 171 G N 1.907 110.698 108.800 -0.015 0.000 2.601 171 G HA2 -0.274 3.699 3.960 0.022 0.000 0.252 171 G HA3 -0.274 3.699 3.960 0.022 0.000 0.252 171 G C -0.525 174.376 174.900 0.002 0.000 1.294 171 G CA -0.177 44.919 45.100 -0.007 0.000 0.912 171 G HN 0.585 nan 8.290 nan 0.000 0.574 172 S N -0.617 115.089 115.700 0.010 0.000 2.552 172 S HA 0.692 5.175 4.470 0.022 0.000 0.314 172 S C -0.144 174.483 174.600 0.046 0.000 1.099 172 S CA 0.400 58.618 58.200 0.030 0.000 1.070 172 S CB 1.121 64.340 63.200 0.031 0.000 0.998 172 S HN 1.231 nan 8.310 nan 0.000 0.474 173 S N 3.988 119.741 115.700 0.087 0.000 2.449 173 S HA 0.353 4.836 4.470 0.022 0.000 0.310 173 S C -0.329 174.393 174.600 0.203 0.000 1.096 173 S CA -0.788 57.489 58.200 0.129 0.000 1.095 173 S CB 1.136 64.439 63.200 0.171 0.000 1.007 173 S HN 0.778 nan 8.310 nan 0.000 0.474 174 E N 1.332 121.642 120.200 0.183 0.000 2.383 174 E HA 0.199 4.562 4.350 0.022 0.000 0.264 174 E C -0.790 176.035 176.600 0.375 0.000 1.050 174 E CA -0.344 56.218 56.400 0.270 0.000 0.896 174 E CB 0.732 30.580 29.700 0.245 0.000 0.982 174 E HN 0.318 nan 8.360 nan 0.000 0.424 175 L N 2.851 124.287 121.223 0.354 0.000 2.322 175 L HA 0.390 4.743 4.340 0.022 0.000 0.281 175 L C -0.742 176.247 176.870 0.200 0.000 1.014 175 L CA -0.257 54.706 54.840 0.207 0.000 0.815 175 L CB 1.396 43.454 42.059 -0.001 0.000 1.247 175 L HN 0.387 nan 8.230 nan 0.000 0.421 176 R N 2.606 123.067 120.500 -0.065 0.000 2.534 176 R HA 0.656 5.009 4.340 0.022 0.000 0.301 176 R C -1.289 174.841 176.300 -0.283 0.000 0.961 176 R CA -0.410 55.519 56.100 -0.284 0.000 0.871 176 R CB 1.648 31.357 30.300 -0.985 0.000 1.170 176 R HN 0.749 nan 8.270 nan 0.000 0.446 177 T N 3.387 117.830 114.554 -0.185 0.000 2.772 177 T HA 0.268 4.631 4.350 0.022 0.000 0.288 177 T C -1.080 173.435 174.700 -0.307 0.000 0.994 177 T CA -0.646 61.280 62.100 -0.290 0.000 0.951 177 T CB 0.975 69.611 68.868 -0.386 0.000 0.933 177 T HN 0.438 nan 8.240 nan 0.000 0.447 178 D N 3.349 123.573 120.400 -0.294 0.000 2.193 178 D HA 0.514 5.167 4.640 0.022 0.000 0.244 178 D C -0.436 175.724 176.300 -0.233 0.000 1.064 178 D CA -0.287 53.614 54.000 -0.166 0.000 0.845 178 D CB 1.978 42.703 40.800 -0.126 0.000 1.148 178 D HN 0.342 nan 8.370 nan 0.000 0.464 179 L N 1.390 122.485 121.223 -0.213 0.000 2.401 179 L HA 0.572 4.925 4.340 0.022 0.000 0.266 179 L C -0.733 176.117 176.870 -0.033 0.000 0.991 179 L CA -1.018 53.615 54.840 -0.345 0.000 0.818 179 L CB 2.496 44.007 42.059 -0.912 0.000 1.321 179 L HN -0.012 nan 8.230 nan 0.000 0.413 180 V N 0.606 120.556 119.914 0.059 0.000 2.577 180 V HA 0.321 4.454 4.120 0.022 0.000 0.303 180 V C -0.766 175.462 176.094 0.222 0.000 1.042 180 V CA -0.816 61.568 62.300 0.140 0.000 0.872 180 V CB 1.961 33.800 31.823 0.027 0.000 0.998 180 V HN 0.853 nan 8.190 nan 0.000 0.423 181 D N 2.505 123.038 120.400 0.220 0.000 2.478 181 D HA 0.270 4.923 4.640 0.022 0.000 0.269 181 D C 0.513 176.822 176.300 0.015 0.000 1.232 181 D CA -0.508 53.594 54.000 0.169 0.000 1.059 181 D CB 0.644 41.498 40.800 0.089 0.000 1.104 181 D HN 0.276 nan 8.370 nan 0.000 0.566 182 F N -1.282 118.788 119.950 0.200 0.000 2.780 182 F HA 0.139 4.677 4.527 0.017 0.000 0.299 182 F C 1.417 177.277 175.800 0.100 0.000 1.146 182 F CA 0.225 58.298 58.000 0.122 0.000 1.428 182 F CB 0.094 39.138 39.000 0.073 0.000 1.115 182 F HN 0.231 nan 8.300 nan 0.000 0.583 183 E N -0.472 119.864 120.200 0.227 0.000 2.444 183 E HA 0.247 4.610 4.350 0.022 0.000 0.191 183 E C 1.642 178.293 176.600 0.086 0.000 1.041 183 E CA 0.455 56.936 56.400 0.135 0.000 0.883 183 E CB 0.013 29.771 29.700 0.098 0.000 1.024 183 E HN 0.242 nan 8.360 nan 0.000 0.470 184 G N 0.922 109.768 108.800 0.075 0.000 2.159 184 G HA2 -0.292 3.681 3.960 0.022 0.000 0.256 184 G HA3 -0.292 3.681 3.960 0.022 0.000 0.256 184 G C -0.120 174.815 174.900 0.058 0.000 0.977 184 G CA -0.176 44.954 45.100 0.050 0.000 0.652 184 G HN 0.255 nan 8.290 nan 0.000 0.531 185 N N 0.874 119.614 118.700 0.067 0.000 2.458 185 N HA 0.221 4.974 4.740 0.022 0.000 0.270 185 N C -0.301 175.282 175.510 0.123 0.000 1.102 185 N CA -0.116 52.979 53.050 0.075 0.000 0.967 185 N CB 0.631 39.141 38.487 0.039 0.000 1.078 185 N HN 0.539 nan 8.380 nan 0.000 0.471 186 H N 2.109 121.191 119.070 0.020 0.000 2.562 186 H HA 0.205 4.773 4.556 0.021 0.000 0.314 186 H C -0.821 174.528 175.328 0.035 0.000 1.079 186 H CA -0.198 55.857 56.048 0.012 0.000 1.349 186 H CB 1.072 30.829 29.762 -0.008 0.000 1.432 186 H HN 0.462 nan 8.280 nan 0.000 0.479 187 Q N 3.960 123.528 119.800 -0.387 0.000 2.433 187 Q HA 0.374 4.727 4.340 0.022 0.000 0.279 187 Q C -1.428 174.291 176.000 -0.469 0.000 1.105 187 Q CA -1.072 54.483 55.803 -0.414 0.000 0.815 187 Q CB 2.987 31.592 28.738 -0.222 0.000 1.403 187 Q HN 0.582 nan 8.270 nan 0.000 0.435 188 F N -1.314 118.329 119.950 -0.511 0.000 2.668 188 F HA 0.915 5.454 4.527 0.020 0.000 0.309 188 F C -1.887 173.745 175.800 -0.280 0.000 1.117 188 F CA -1.121 56.627 58.000 -0.419 0.000 0.951 188 F CB 1.167 39.958 39.000 -0.349 0.000 1.323 188 F HN 0.544 nan 8.300 nan 0.000 0.451 189 A N 2.646 125.345 122.820 -0.203 0.000 2.393 189 A HA 0.790 5.123 4.320 0.022 0.000 0.306 189 A C -1.380 176.242 177.584 0.063 0.000 1.050 189 A CA -0.934 51.060 52.037 -0.071 0.000 0.724 189 A CB 1.691 20.801 19.000 0.183 0.000 1.248 189 A HN 0.775 nan 8.150 nan 0.000 0.424 190 K N 0.907 121.255 120.400 -0.087 0.000 2.316 190 K HA 0.615 4.948 4.320 0.022 0.000 0.251 190 K C -1.918 174.510 176.600 -0.286 0.000 0.934 190 K CA -0.375 55.894 56.287 -0.030 0.000 0.802 190 K CB 2.056 34.599 32.500 0.072 0.000 1.171 190 K HN 0.680 nan 8.250 nan 0.000 0.426 191 Y N 0.706 121.111 120.300 0.175 0.000 2.425 191 Y HA 0.218 4.780 4.550 0.021 0.000 0.344 191 Y C 1.108 177.109 175.900 0.168 0.000 0.969 191 Y CA -0.757 57.464 58.100 0.201 0.000 1.052 191 Y CB 2.020 40.639 38.460 0.264 0.000 1.215 191 Y HN 0.535 nan 8.280 nan 0.000 0.451 192 K N 1.029 121.585 120.400 0.260 0.000 2.148 192 K HA -0.035 4.298 4.320 0.022 0.000 0.204 192 K C 0.031 176.744 176.600 0.190 0.000 1.050 192 K CA 1.253 57.646 56.287 0.176 0.000 0.942 192 K CB 0.190 32.761 32.500 0.120 0.000 0.724 192 K HN 0.700 nan 8.250 nan 0.000 0.446 193 S N -1.610 114.228 115.700 0.230 0.000 2.607 193 S HA 0.580 5.063 4.470 0.022 0.000 0.273 193 S C -1.219 173.552 174.600 0.285 0.000 1.148 193 S CA -1.050 57.277 58.200 0.213 0.000 0.833 193 S CB 1.684 64.960 63.200 0.127 0.000 1.130 193 S HN 0.148 nan 8.310 nan 0.000 0.470 194 F N 0.792 120.775 119.950 0.055 0.000 2.623 194 F HA 0.723 5.263 4.527 0.023 0.000 0.323 194 F C -1.245 174.539 175.800 -0.027 0.000 1.158 194 F CA -0.302 57.697 58.000 -0.001 0.000 1.030 194 F CB 1.373 40.400 39.000 0.045 0.000 1.280 194 F HN 1.007 nan 8.300 nan 0.000 0.474 195 K N 5.319 125.292 120.400 -0.712 0.000 2.527 195 K HA 0.794 5.127 4.320 0.022 0.000 0.260 195 K C -2.338 173.824 176.600 -0.730 0.000 0.937 195 K CA -0.776 55.172 56.287 -0.565 0.000 0.826 195 K CB 2.526 34.890 32.500 -0.227 0.000 1.359 195 K HN 0.505 nan 8.250 nan 0.000 0.434 196 V N 2.827 122.476 119.914 -0.441 0.000 2.487 196 V HA 0.564 4.697 4.120 0.022 0.000 0.298 196 V C 0.106 176.288 176.094 0.147 0.000 1.028 196 V CA -0.718 61.488 62.300 -0.156 0.000 0.860 196 V CB 1.257 33.049 31.823 -0.052 0.000 0.991 196 V HN 1.005 nan 8.190 nan 0.000 0.427 197 A N 3.898 126.812 122.820 0.158 0.000 2.292 197 A HA 0.532 4.865 4.320 0.022 0.000 0.265 197 A C 0.223 177.768 177.584 -0.066 0.000 1.133 197 A CA -0.252 51.866 52.037 0.134 0.000 0.807 197 A CB 0.152 19.205 19.000 0.089 0.000 1.102 197 A HN 0.974 nan 8.150 nan 0.000 0.502 198 D N -1.097 119.021 120.400 -0.471 0.000 2.414 198 D HA 0.054 4.707 4.640 0.022 0.000 0.251 198 D C 0.806 176.799 176.300 -0.512 0.000 1.252 198 D CA 0.114 53.670 54.000 -0.740 0.000 0.999 198 D CB 0.177 40.555 40.800 -0.704 0.000 1.093 198 D HN 0.662 nan 8.370 nan 0.000 0.515 199 E N -0.586 119.287 120.200 -0.544 0.000 2.110 199 E HA -0.217 4.146 4.350 0.022 0.000 0.193 199 E C 1.975 178.387 176.600 -0.313 0.000 0.988 199 E CA 1.165 57.164 56.400 -0.668 0.000 0.804 199 E CB -0.326 29.226 29.700 -0.246 0.000 0.745 199 E HN 0.540 nan 8.360 nan 0.000 0.458 200 A N 0.827 123.528 122.820 -0.199 0.000 1.986 200 A HA -0.197 4.136 4.320 0.022 0.000 0.220 200 A C 1.809 179.321 177.584 -0.121 0.000 1.171 200 A CA 1.469 53.430 52.037 -0.128 0.000 0.640 200 A CB -0.237 18.713 19.000 -0.083 0.000 0.811 200 A HN 0.295 nan 8.150 nan 0.000 0.451 201 E N -0.470 119.673 120.200 -0.096 0.000 2.499 201 E HA 0.092 4.455 4.350 0.022 0.000 0.207 201 E C -0.589 176.086 176.600 0.125 0.000 1.034 201 E CA -0.295 56.129 56.400 0.041 0.000 1.098 201 E CB 0.048 29.825 29.700 0.129 0.000 1.148 201 E HN 0.270 nan 8.360 nan 0.000 0.447 202 K N 0.024 120.388 120.400 -0.060 0.000 3.035 202 K HA -0.243 4.090 4.320 0.022 0.000 0.262 202 K C -0.754 176.104 176.600 0.430 0.000 1.024 202 K CA 0.851 57.225 56.287 0.145 0.000 0.748 202 K CB -2.556 29.956 32.500 0.020 0.000 1.247 202 K HN 0.478 nan 8.250 nan 0.000 0.482 203 Y N -1.764 118.750 120.300 0.356 0.000 3.305 203 Y HA -0.285 4.278 4.550 0.022 0.000 0.212 203 Y C 0.888 177.080 175.900 0.487 0.000 1.248 203 Y CA 1.353 59.639 58.100 0.309 0.000 1.359 203 Y CB -1.930 36.632 38.460 0.169 0.000 1.407 203 Y HN 0.287 nan 8.280 nan 0.000 0.572 204 K N 0.920 121.621 120.400 0.501 0.000 2.484 204 K HA 0.184 4.517 4.320 0.022 0.000 0.280 204 K C 0.211 176.867 176.600 0.093 0.000 1.013 204 K CA -0.448 56.056 56.287 0.363 0.000 1.029 204 K CB 0.304 32.927 32.500 0.204 0.000 0.902 204 K HN 0.283 nan 8.250 nan 0.000 0.481 205 L N 5.846 126.976 121.223 -0.155 0.000 2.361 205 L HA 0.153 4.506 4.340 0.022 0.000 0.278 205 L C -1.126 175.528 176.870 -0.360 0.000 1.113 205 L CA 0.181 54.663 54.840 -0.597 0.000 0.849 205 L CB 1.114 42.528 42.059 -1.075 0.000 1.155 205 L HN 0.330 nan 8.230 nan 0.000 0.452 206 V N 7.140 126.832 119.914 -0.371 0.000 2.284 206 V HA 0.364 4.497 4.120 0.022 0.000 0.274 206 V C -0.371 175.596 176.094 -0.211 0.000 1.023 206 V CA -0.535 61.630 62.300 -0.225 0.000 0.808 206 V CB 1.078 32.809 31.823 -0.153 0.000 1.035 206 V HN 0.633 nan 8.190 nan 0.000 0.445 207 L N 4.588 125.730 121.223 -0.136 0.000 2.322 207 L HA 0.925 5.278 4.340 0.022 0.000 0.281 207 L C 0.722 177.625 176.870 0.056 0.000 1.014 207 L CA 0.422 55.236 54.840 -0.043 0.000 0.815 207 L CB 1.598 43.599 42.059 -0.097 0.000 1.247 207 L HN 0.598 nan 8.230 nan 0.000 0.421 208 G N 2.806 111.688 108.800 0.137 0.000 2.535 208 G HA2 0.553 4.526 3.960 0.022 0.000 0.282 208 G HA3 0.553 4.526 3.960 0.022 0.000 0.282 208 G C -0.636 174.422 174.900 0.263 0.000 1.350 208 G CA -0.339 44.861 45.100 0.167 0.000 1.039 208 G HN 0.991 nan 8.290 nan 0.000 0.509 209 A N -0.827 122.126 122.820 0.221 0.000 2.511 209 A HA 0.409 4.742 4.320 0.022 0.000 0.242 209 A C -0.040 177.728 177.584 0.307 0.000 1.069 209 A CA -0.417 51.762 52.037 0.237 0.000 0.763 209 A CB -0.194 18.890 19.000 0.140 0.000 1.001 209 A HN 0.684 nan 8.150 nan 0.000 0.498 210 F N 3.358 123.404 119.950 0.161 0.000 2.602 210 F HA 0.188 4.727 4.527 0.021 0.000 0.385 210 F C 1.020 176.762 175.800 -0.096 0.000 1.063 210 F CA 0.209 58.151 58.000 -0.096 0.000 1.233 210 F CB 0.699 39.662 39.000 -0.063 0.000 1.067 210 F HN 0.292 nan 8.300 nan 0.000 0.564 211 V N 5.100 124.547 119.914 -0.778 0.000 2.672 211 V HA 0.380 4.513 4.120 0.022 0.000 0.242 211 V C 1.156 176.741 176.094 -0.849 0.000 1.059 211 V CA 0.972 62.935 62.300 -0.562 0.000 1.081 211 V CB -0.430 31.218 31.823 -0.292 0.000 0.752 211 V HN 1.150 nan 8.190 nan 0.000 0.472 212 G N -1.667 106.196 108.800 -1.563 0.000 2.357 212 G HA2 0.533 4.507 3.960 0.022 0.000 0.289 212 G HA3 0.533 4.507 3.960 0.022 0.000 0.289 212 G C -0.364 174.079 174.900 -0.762 0.000 1.302 212 G CA 0.008 44.446 45.100 -1.103 0.000 0.936 212 G HN 1.325 nan 8.290 nan 0.000 0.513 213 G N -2.026 106.431 108.800 -0.571 0.000 2.379 213 G HA2 0.510 4.483 3.960 0.022 0.000 0.609 213 G HA3 0.510 4.483 3.960 0.022 0.000 0.609 213 G C 0.876 175.384 174.900 -0.654 0.000 1.484 213 G CA 0.722 45.135 45.100 -1.146 0.000 0.921 213 G HN 2.172 nan 8.290 nan 0.000 0.658 214 S N -0.168 115.072 115.700 -0.766 0.000 2.419 214 S HA 0.060 4.543 4.470 0.022 0.000 0.235 214 S C 2.504 176.974 174.600 -0.216 0.000 1.019 214 S CA 1.957 59.954 58.200 -0.339 0.000 0.982 214 S CB -0.075 62.976 63.200 -0.249 0.000 0.789 214 S HN 2.078 nan 8.310 nan 0.000 0.490 215 A N 1.603 124.251 122.820 -0.287 0.000 2.119 215 A HA 0.496 4.829 4.320 0.022 0.000 0.217 215 A C 1.527 179.219 177.584 0.180 0.000 1.153 215 A CA 0.729 52.686 52.037 -0.133 0.000 0.692 215 A CB -1.321 17.398 19.000 -0.469 0.000 0.799 215 A HN 1.507 nan 8.150 nan 0.000 0.458 216 G N -0.558 108.335 108.800 0.154 0.000 2.796 216 G HA2 -0.185 3.788 3.960 0.022 0.000 0.226 216 G HA3 -0.185 3.788 3.960 0.022 0.000 0.226 216 G C -0.401 174.568 174.900 0.114 0.000 1.381 216 G CA -0.044 45.152 45.100 0.160 0.000 0.867 216 G HN 0.869 nan 8.290 nan 0.000 0.552 217 N N -0.018 118.436 118.700 -0.411 0.000 2.501 217 N HA 0.589 5.342 4.740 0.022 0.000 0.245 217 N C 0.329 175.616 175.510 -0.371 0.000 0.974 217 N CA 0.119 52.782 53.050 -0.645 0.000 0.941 217 N CB 1.146 38.809 38.487 -1.373 0.000 1.122 217 N HN 0.495 nan 8.380 nan 0.000 0.507 218 S N 2.870 118.251 115.700 -0.533 0.000 2.749 218 S HA 0.214 4.697 4.470 0.022 0.000 0.246 218 S C 0.704 174.999 174.600 -0.509 0.000 1.023 218 S CA -0.316 57.392 58.200 -0.821 0.000 1.012 218 S CB 0.186 62.445 63.200 -1.568 0.000 0.942 218 S HN 0.526 nan 8.310 nan 0.000 0.531 219 L N 0.620 121.755 121.223 -0.148 0.000 2.717 219 L HA 0.312 4.665 4.340 0.022 0.000 0.239 219 L C 1.944 178.846 176.870 0.053 0.000 1.086 219 L CA 1.095 55.962 54.840 0.045 0.000 0.897 219 L CB -0.446 41.594 42.059 -0.031 0.000 1.214 219 L HN 0.106 nan 8.230 nan 0.000 0.508 220 T N -0.475 114.115 114.554 0.061 0.000 2.759 220 T HA -0.140 4.223 4.350 0.022 0.000 0.269 220 T C 1.569 176.279 174.700 0.017 0.000 1.042 220 T CA 1.420 63.557 62.100 0.063 0.000 1.140 220 T CB -0.626 68.306 68.868 0.106 0.000 0.864 220 T HN 0.513 nan 8.240 nan 0.000 0.455 221 G N -0.093 108.696 108.800 -0.018 0.000 2.708 221 G HA2 -0.160 3.813 3.960 0.022 0.000 0.210 221 G HA3 -0.160 3.813 3.960 0.022 0.000 0.210 221 G C 1.088 175.865 174.900 -0.205 0.000 1.141 221 G CA 0.324 45.360 45.100 -0.107 0.000 0.788 221 G HN 0.572 nan 8.290 nan 0.000 0.531 222 H N -0.859 118.234 119.070 0.038 0.000 2.705 222 H HA 0.095 4.664 4.556 0.022 0.000 0.269 222 H C 0.670 175.976 175.328 -0.036 0.000 0.998 222 H CA -0.456 55.631 56.048 0.065 0.000 1.193 222 H CB 0.351 30.197 29.762 0.140 0.000 1.485 222 H HN 0.298 nan 8.280 nan 0.000 0.521 223 N N 1.973 120.680 118.700 0.011 0.000 2.356 223 N HA -0.164 4.589 4.740 0.022 0.000 0.252 223 N C 0.642 176.109 175.510 -0.071 0.000 1.241 223 N CA 0.695 53.706 53.050 -0.065 0.000 0.861 223 N CB 0.213 38.674 38.487 -0.044 0.000 1.075 223 N HN 0.151 nan 8.380 nan 0.000 0.461 224 N N 0.579 119.207 118.700 -0.120 0.000 2.878 224 N HA -0.234 4.519 4.740 0.022 0.000 0.247 224 N C -1.536 173.853 175.510 -0.202 0.000 1.021 224 N CA 0.763 53.726 53.050 -0.145 0.000 0.873 224 N CB -1.398 37.021 38.487 -0.114 0.000 1.128 224 N HN 0.632 nan 8.380 nan 0.000 0.571 225 N N 0.091 118.734 118.700 -0.096 0.000 2.473 225 N HA 0.267 5.020 4.740 0.022 0.000 0.291 225 N C -0.074 175.508 175.510 0.121 0.000 1.083 225 N CA -0.201 52.829 53.050 -0.034 0.000 0.951 225 N CB 0.358 38.958 38.487 0.188 0.000 1.164 225 N HN 0.076 nan 8.380 nan 0.000 0.480 226 F N 0.805 120.944 119.950 0.315 0.000 2.490 226 F HA 0.125 4.665 4.527 0.021 0.000 0.336 226 F C 1.090 177.183 175.800 0.489 0.000 1.178 226 F CA -0.475 57.761 58.000 0.394 0.000 1.301 226 F CB 0.429 39.598 39.000 0.282 0.000 1.175 226 F HN 0.354 nan 8.300 nan 0.000 0.593 227 F N 0.968 121.266 119.950 0.580 0.000 2.399 227 F HA 0.360 4.900 4.527 0.021 0.000 0.342 227 F C 0.062 176.111 175.800 0.415 0.000 1.106 227 F CA 0.051 58.156 58.000 0.175 0.000 1.196 227 F CB 0.611 39.602 39.000 -0.015 0.000 1.163 227 F HN 0.247 nan 8.300 nan 0.000 0.547 228 S N 2.160 117.769 115.700 -0.151 0.000 2.548 228 S HA 0.643 5.126 4.470 0.022 0.000 0.286 228 S C -0.570 174.027 174.600 -0.006 0.000 1.098 228 S CA -0.728 57.580 58.200 0.180 0.000 0.930 228 S CB 1.890 65.244 63.200 0.257 0.000 1.070 228 S HN 0.784 nan 8.310 nan 0.000 0.480 229 T N -1.246 113.469 114.554 0.269 0.000 2.883 229 T HA 0.456 4.819 4.350 0.022 0.000 0.284 229 T C 1.145 175.930 174.700 0.141 0.000 1.041 229 T CA -1.079 61.119 62.100 0.163 0.000 1.007 229 T CB 1.041 70.076 68.868 0.278 0.000 1.220 229 T HN 0.589 nan 8.240 nan 0.000 0.552 230 K N 0.640 121.074 120.400 0.056 0.000 2.074 230 K HA -0.186 4.147 4.320 0.022 0.000 0.209 230 K C 1.105 177.726 176.600 0.034 0.000 1.048 230 K CA 2.140 58.442 56.287 0.025 0.000 0.926 230 K CB -0.610 31.798 32.500 -0.154 0.000 0.713 230 K HN 0.729 nan 8.250 nan 0.000 0.444 231 D N 0.132 120.561 120.400 0.049 0.000 2.339 231 D HA -0.043 4.610 4.640 0.022 0.000 0.217 231 D C -0.041 176.272 176.300 0.022 0.000 1.050 231 D CA 0.173 54.197 54.000 0.039 0.000 0.856 231 D CB 0.218 41.045 40.800 0.045 0.000 0.922 231 D HN 0.303 nan 8.370 nan 0.000 0.518 232 Q N 0.723 120.553 119.800 0.049 0.000 2.650 232 Q HA 0.117 4.470 4.340 0.022 0.000 0.239 232 Q C -1.703 174.292 176.000 -0.009 0.000 0.893 232 Q CA -0.500 55.259 55.803 -0.074 0.000 0.755 232 Q CB 1.530 30.056 28.738 -0.354 0.000 1.349 232 Q HN -0.022 nan 8.270 nan 0.000 0.461 233 D N 1.828 122.222 120.400 -0.010 0.000 2.352 233 D HA 0.098 4.751 4.640 0.022 0.000 0.245 233 D C -0.121 176.205 176.300 0.043 0.000 1.224 233 D CA 0.188 54.215 54.000 0.045 0.000 0.879 233 D CB 0.670 41.489 40.800 0.030 0.000 1.057 233 D HN 0.397 nan 8.370 nan 0.000 0.491 234 N N 3.018 121.795 118.700 0.129 0.000 2.238 234 N HA 0.049 4.802 4.740 0.022 0.000 0.235 234 N C -0.305 175.411 175.510 0.345 0.000 1.209 234 N CA -0.333 52.831 53.050 0.191 0.000 0.879 234 N CB 0.552 39.150 38.487 0.185 0.000 1.136 234 N HN 0.535 nan 8.380 nan 0.000 0.517 235 D N -0.437 120.126 120.400 0.271 0.000 2.414 235 D HA 0.066 4.719 4.640 0.022 0.000 0.259 235 D C 1.187 177.620 176.300 0.223 0.000 1.269 235 D CA -0.544 53.627 54.000 0.285 0.000 1.028 235 D CB 0.601 41.574 40.800 0.288 0.000 1.093 235 D HN -0.105 nan 8.370 nan 0.000 0.545 236 V N -3.223 116.803 119.914 0.187 0.000 2.993 236 V HA 0.358 4.491 4.120 0.022 0.000 0.377 236 V C 0.129 176.286 176.094 0.104 0.000 1.318 236 V CA -0.450 61.929 62.300 0.132 0.000 1.312 236 V CB -0.837 31.046 31.823 0.101 0.000 1.342 236 V HN 0.479 nan 8.190 nan 0.000 0.544 237 S N -0.314 115.450 115.700 0.107 0.000 2.532 237 S HA 0.529 5.012 4.470 0.022 0.000 0.301 237 S C 1.072 175.708 174.600 0.060 0.000 1.083 237 S CA 0.103 58.351 58.200 0.081 0.000 1.025 237 S CB 2.245 65.500 63.200 0.092 0.000 1.056 237 S HN 0.414 nan 8.310 nan 0.000 0.494 238 S N 1.967 117.692 115.700 0.041 0.000 2.474 238 S HA 0.004 4.487 4.470 0.022 0.000 0.235 238 S C 1.049 175.659 174.600 0.017 0.000 0.997 238 S CA 0.782 58.998 58.200 0.026 0.000 0.949 238 S CB -0.257 62.954 63.200 0.017 0.000 0.766 238 S HN 0.853 nan 8.310 nan 0.000 0.517 239 S N 1.250 116.960 115.700 0.016 0.000 2.707 239 S HA 0.319 4.802 4.470 0.022 0.000 0.276 239 S C -0.400 174.200 174.600 -0.000 0.000 1.179 239 S CA -0.896 57.301 58.200 -0.004 0.000 0.992 239 S CB 0.663 63.849 63.200 -0.022 0.000 1.030 239 S HN 0.329 nan 8.310 nan 0.000 0.554 240 N N -0.147 118.537 118.700 -0.026 0.000 2.645 240 N HA 0.246 4.999 4.740 0.022 0.000 0.233 240 N C 0.642 176.104 175.510 -0.080 0.000 1.058 240 N CA -0.677 52.358 53.050 -0.026 0.000 0.942 240 N CB -0.047 38.431 38.487 -0.016 0.000 1.210 240 N HN 0.603 nan 8.380 nan 0.000 0.512 241 c N 2.164 120.704 118.600 -0.100 0.000 2.413 241 c HA -0.175 4.408 4.570 0.022 0.000 0.276 241 c C 2.702 176.498 174.090 -0.491 0.000 1.248 241 c CA 1.196 57.381 56.329 -0.240 0.000 1.742 241 c CB -1.295 41.013 42.510 -0.337 0.000 2.017 241 c HN 0.902 nan 8.230 nan 0.000 0.481 242 A N 0.418 122.985 122.820 -0.422 0.000 1.933 242 A HA -0.204 4.129 4.320 0.022 0.000 0.218 242 A C 2.030 179.679 177.584 0.108 0.000 1.175 242 A CA 1.737 53.708 52.037 -0.111 0.000 0.628 242 A CB -0.505 18.586 19.000 0.151 0.000 0.814 242 A HN 0.732 nan 8.150 nan 0.000 0.444 243 E N -0.529 119.705 120.200 0.058 0.000 2.072 243 E HA -0.177 4.186 4.350 0.022 0.000 0.191 243 E C 2.020 178.565 176.600 -0.093 0.000 0.985 243 E CA 1.116 57.567 56.400 0.086 0.000 0.801 243 E CB -0.150 29.576 29.700 0.043 0.000 0.750 243 E HN 0.602 nan 8.360 nan 0.000 0.452 244 K N -0.771 119.485 120.400 -0.241 0.000 2.107 244 K HA -0.213 4.120 4.320 0.022 0.000 0.211 244 K C 0.601 176.892 176.600 -0.516 0.000 1.049 244 K CA 1.860 57.789 56.287 -0.597 0.000 0.927 244 K CB 0.063 31.875 32.500 -1.147 0.000 0.714 244 K HN 0.097 nan 8.250 nan 0.000 0.452 245 F N -2.533 117.362 119.950 -0.092 0.000 2.958 245 F HA 0.105 4.644 4.527 0.021 0.000 0.418 245 F C -0.624 175.143 175.800 -0.055 0.000 0.961 245 F CA -0.393 57.580 58.000 -0.045 0.000 0.919 245 F CB 0.499 39.491 39.000 -0.013 0.000 1.395 245 F HN -0.121 nan 8.300 nan 0.000 0.545 246 Q N 0.666 120.481 119.800 0.025 0.000 2.460 246 Q HA -0.125 4.228 4.340 0.022 0.000 0.311 246 Q C 0.310 176.365 176.000 0.090 0.000 1.396 246 Q CA 1.166 56.831 55.803 -0.229 0.000 0.838 246 Q CB -1.649 26.863 28.738 -0.375 0.000 1.140 246 Q HN 0.676 nan 8.270 nan 0.000 0.415 247 G N -1.279 107.735 108.800 0.355 0.000 2.871 247 G HA2 0.875 4.848 3.960 0.022 0.000 0.282 247 G HA3 0.875 4.848 3.960 0.022 0.000 0.282 247 G C -1.739 173.366 174.900 0.342 0.000 1.212 247 G CA 0.070 45.398 45.100 0.381 0.000 0.812 247 G HN 0.665 nan 8.290 nan 0.000 0.547 248 A N -1.069 121.792 122.820 0.067 0.000 2.465 248 A HA 0.735 5.069 4.320 0.022 0.000 0.292 248 A C -1.528 175.605 177.584 -0.752 0.000 1.041 248 A CA -0.311 51.474 52.037 -0.419 0.000 0.718 248 A CB 0.884 19.256 19.000 -1.048 0.000 1.266 248 A HN 1.209 nan 8.150 nan 0.000 0.403 249 W N 2.379 122.625 121.300 -1.756 0.000 2.929 249 W HA 0.299 4.973 4.660 0.024 0.000 0.363 249 W C -1.281 174.348 176.519 -1.483 0.000 1.168 249 W CA -0.751 55.568 57.345 -1.710 0.000 1.163 249 W CB 0.781 29.268 29.460 -1.622 0.000 1.455 249 W HN 0.752 nan 8.180 nan 0.000 0.568 250 W N 3.906 124.741 121.300 -0.774 0.000 1.435 250 W HA 0.139 4.812 4.660 0.021 0.000 0.471 250 W C -0.500 176.087 176.519 0.113 0.000 0.590 250 W CA -0.194 57.005 57.345 -0.244 0.000 2.419 250 W CB -1.280 28.063 29.460 -0.194 0.000 1.251 250 W HN 0.074 nan 8.180 nan 0.000 0.338 251 Y N 0.767 121.283 120.300 0.360 0.000 2.597 251 Y HA 0.068 4.630 4.550 0.021 0.000 0.336 251 Y C 1.233 177.353 175.900 0.367 0.000 1.216 251 Y CA 0.468 58.843 58.100 0.457 0.000 1.463 251 Y CB 0.641 39.279 38.460 0.297 0.000 1.303 251 Y HN 0.221 nan 8.280 nan 0.000 0.576 252 A N 1.650 124.760 122.820 0.483 0.000 2.930 252 A HA 0.201 4.534 4.320 0.022 0.000 0.213 252 A C -0.116 177.589 177.584 0.202 0.000 2.276 252 A CA 0.724 52.903 52.037 0.236 0.000 1.182 252 A CB 0.109 19.142 19.000 0.055 0.000 1.301 252 A HN 0.631 nan 8.150 nan 0.000 0.481 253 D N -1.913 118.569 120.400 0.138 0.000 2.978 253 D HA 0.360 5.013 4.640 0.022 0.000 0.268 253 D C -0.168 176.181 176.300 0.081 0.000 1.252 253 D CA -0.226 53.844 54.000 0.117 0.000 0.771 253 D CB 0.347 41.195 40.800 0.079 0.000 1.361 253 D HN 0.159 nan 8.370 nan 0.000 0.558 254 c N 0.347 118.993 118.600 0.076 0.000 2.374 254 c HA 0.387 4.971 4.570 0.022 0.000 0.412 254 c C 0.274 174.588 174.090 0.373 0.000 1.421 254 c CA 0.243 56.694 56.329 0.203 0.000 2.484 254 c CB -0.392 42.253 42.510 0.226 0.000 2.598 254 c HN 0.744 nan 8.230 nan 0.000 0.584 255 H N -2.466 116.682 119.070 0.130 0.000 3.042 255 H HA 0.652 5.221 4.556 0.021 0.000 0.346 255 H C -0.234 175.230 175.328 0.227 0.000 1.294 255 H CA 0.040 56.276 56.048 0.314 0.000 1.141 255 H CB 0.874 30.880 29.762 0.407 0.000 1.872 255 H HN -0.082 nan 8.280 nan 0.000 0.541 256 A N 1.468 124.600 122.820 0.520 0.000 2.167 256 A HA 0.388 4.721 4.320 0.022 0.000 0.208 256 A C 0.249 177.928 177.584 0.157 0.000 1.198 256 A CA 0.732 52.921 52.037 0.252 0.000 0.863 256 A CB -0.193 18.809 19.000 0.003 0.000 0.904 256 A HN 0.982 nan 8.150 nan 0.000 0.484 257 S N -0.808 115.034 115.700 0.236 0.000 2.570 257 S HA 0.645 5.128 4.470 0.022 0.000 0.286 257 S C -0.894 173.138 174.600 -0.947 0.000 1.099 257 S CA -0.659 57.387 58.200 -0.257 0.000 0.913 257 S CB 1.558 64.594 63.200 -0.272 0.000 1.085 257 S HN 0.104 nan 8.310 nan 0.000 0.480 258 N N 0.990 119.047 118.700 -1.071 0.000 2.639 258 N HA 0.287 5.040 4.740 0.022 0.000 0.265 258 N C -0.018 174.966 175.510 -0.877 0.000 1.689 258 N CA -0.206 52.060 53.050 -1.307 0.000 0.813 258 N CB -0.144 37.679 38.487 -1.106 0.000 1.353 258 N HN 0.679 nan 8.380 nan 0.000 0.510 259 L N -0.628 119.933 121.223 -1.102 0.000 2.465 259 L HA 0.117 4.470 4.340 0.022 0.000 0.224 259 L C 0.642 177.393 176.870 -0.197 0.000 1.145 259 L CA 0.562 55.164 54.840 -0.397 0.000 0.834 259 L CB -0.047 41.958 42.059 -0.090 0.000 0.944 259 L HN 0.265 nan 8.230 nan 0.000 0.451 260 N N 0.479 119.080 118.700 -0.165 0.000 2.276 260 N HA 0.098 4.851 4.740 0.022 0.000 0.212 260 N C 0.795 176.370 175.510 0.109 0.000 1.127 260 N CA 0.149 53.260 53.050 0.100 0.000 0.834 260 N CB 0.450 39.161 38.487 0.374 0.000 1.014 260 N HN 0.179 nan 8.380 nan 0.000 0.491 261 G N 0.013 108.786 108.800 -0.046 0.000 2.553 261 G HA2 0.411 4.384 3.960 0.022 0.000 0.278 261 G HA3 0.411 4.384 3.960 0.022 0.000 0.278 261 G C 0.103 175.024 174.900 0.035 0.000 1.349 261 G CA -0.585 44.516 45.100 0.002 0.000 1.037 261 G HN 0.162 nan 8.290 nan 0.000 0.508 262 L N -0.560 120.660 121.223 -0.005 0.000 2.456 262 L HA 0.071 4.424 4.340 0.022 0.000 0.272 262 L C -0.120 176.754 176.870 0.007 0.000 1.189 262 L CA -0.370 54.478 54.840 0.013 0.000 0.846 262 L CB 0.487 42.511 42.059 -0.058 0.000 1.111 262 L HN 0.480 nan 8.230 nan 0.000 0.475 263 Y N 3.809 124.099 120.300 -0.016 0.000 2.573 263 Y HA 0.138 4.697 4.550 0.015 0.000 0.346 263 Y C 0.897 176.781 175.900 -0.026 0.000 1.198 263 Y CA 0.100 58.201 58.100 0.001 0.000 1.627 263 Y CB -0.001 38.487 38.460 0.047 0.000 1.457 263 Y HN 0.507 nan 8.280 nan 0.000 0.483 264 L N 4.877 125.972 121.223 -0.214 0.000 2.591 264 L HA 0.060 4.413 4.340 0.022 0.000 0.228 264 L C 0.477 177.207 176.870 -0.234 0.000 1.133 264 L CA 0.031 54.747 54.840 -0.208 0.000 0.880 264 L CB -0.195 41.636 42.059 -0.381 0.000 1.033 264 L HN 0.733 nan 8.230 nan 0.000 0.450 265 M N 0.849 120.235 119.600 -0.358 0.000 3.355 265 M HA -0.205 4.288 4.480 0.022 0.000 0.169 265 M C 0.837 176.647 176.300 -0.817 0.000 1.360 265 M CA 0.674 55.588 55.300 -0.644 0.000 0.874 265 M CB -1.995 30.327 32.600 -0.464 0.000 1.274 265 M HN 0.521 nan 8.290 nan 0.000 0.621 266 G N 0.689 109.047 108.800 -0.736 0.000 2.498 266 G HA2 -0.205 3.768 3.960 0.022 0.000 0.251 266 G HA3 -0.205 3.768 3.960 0.022 0.000 0.251 266 G C -2.855 171.573 174.900 -0.786 0.000 1.170 266 G CA -0.277 44.213 45.100 -1.017 0.000 0.944 266 G HN 0.465 nan 8.290 nan 0.000 0.567 267 P HA 0.351 nan 4.420 nan 0.000 0.268 267 P C -0.584 176.648 177.300 -0.114 0.000 1.204 267 P CA 0.986 63.962 63.100 -0.208 0.000 0.768 267 P CB 0.385 32.053 31.700 -0.054 0.000 0.842 268 H N -1.475 117.542 119.070 -0.090 0.000 2.895 268 H HA 0.422 4.990 4.556 0.019 0.000 0.373 268 H C 0.379 175.712 175.328 0.007 0.000 1.174 268 H CA -0.884 55.131 56.048 -0.054 0.000 1.144 268 H CB 1.153 30.876 29.762 -0.065 0.000 1.793 268 H HN 0.262 nan 8.280 nan 0.000 0.551 269 E N 1.031 121.305 120.200 0.123 0.000 2.250 269 E HA 0.017 4.380 4.350 0.022 0.000 0.192 269 E C 0.113 176.806 176.600 0.155 0.000 0.986 269 E CA 0.629 57.083 56.400 0.090 0.000 0.849 269 E CB 0.303 30.039 29.700 0.060 0.000 0.797 269 E HN 0.684 nan 8.360 nan 0.000 0.482 270 S N 0.513 116.352 115.700 0.232 0.000 2.576 270 S HA 0.032 4.515 4.470 0.022 0.000 0.276 270 S C -0.371 174.451 174.600 0.370 0.000 1.339 270 S CA -0.671 57.675 58.200 0.244 0.000 1.039 270 S CB 0.408 63.704 63.200 0.159 0.000 0.902 270 S HN 0.216 nan 8.310 nan 0.000 0.516 271 Y N 2.551 122.965 120.300 0.191 0.000 2.404 271 Y HA 0.421 4.984 4.550 0.021 0.000 0.344 271 Y C 0.877 176.971 175.900 0.324 0.000 0.995 271 Y CA 0.252 58.477 58.100 0.209 0.000 1.201 271 Y CB -0.074 38.459 38.460 0.123 0.000 1.151 271 Y HN 1.244 nan 8.280 nan 0.000 0.517 272 A N 4.252 126.988 122.820 -0.140 0.000 2.887 272 A HA -0.328 4.005 4.320 0.022 0.000 0.257 272 A C 0.653 178.348 177.584 0.186 0.000 1.372 272 A CA 1.339 53.260 52.037 -0.194 0.000 0.879 272 A CB -2.441 15.817 19.000 -1.237 0.000 1.082 272 A HN 0.946 nan 8.150 nan 0.000 0.703 273 N N -0.054 118.772 118.700 0.209 0.000 2.238 273 N HA 0.382 5.135 4.740 0.022 0.000 0.222 273 N C 0.548 176.010 175.510 -0.079 0.000 1.133 273 N CA 0.867 53.995 53.050 0.131 0.000 0.854 273 N CB -0.176 38.371 38.487 0.100 0.000 1.041 273 N HN 0.853 nan 8.380 nan 0.000 0.510 274 G N 0.117 108.833 108.800 -0.140 0.000 2.753 274 G HA2 0.550 4.523 3.960 0.022 0.000 0.285 274 G HA3 0.550 4.523 3.960 0.022 0.000 0.285 274 G C -0.369 174.479 174.900 -0.086 0.000 1.344 274 G CA -0.936 44.019 45.100 -0.242 0.000 1.050 274 G HN 0.187 nan 8.290 nan 0.000 0.532 275 I N 2.299 122.831 120.570 -0.063 0.000 2.352 275 I HA 0.074 4.257 4.170 0.022 0.000 0.303 275 I C -0.406 175.806 176.117 0.159 0.000 1.194 275 I CA -0.208 61.086 61.300 -0.010 0.000 1.518 275 I CB -0.697 37.296 38.000 -0.012 0.000 1.489 275 I HN 0.117 nan 8.210 nan 0.000 0.702 276 N N 5.548 124.304 118.700 0.093 0.000 2.399 276 N HA 0.279 5.032 4.740 0.022 0.000 0.295 276 N C -1.190 174.451 175.510 0.219 0.000 1.048 276 N CA -0.438 52.737 53.050 0.209 0.000 0.886 276 N CB 2.419 41.017 38.487 0.185 0.000 1.185 276 N HN 0.541 nan 8.380 nan 0.000 0.487 277 W N 2.783 124.155 121.300 0.120 0.000 2.466 277 W HA 0.098 4.771 4.660 0.021 0.000 0.303 277 W C 0.608 177.112 176.519 -0.025 0.000 0.999 277 W CA -0.640 56.720 57.345 0.025 0.000 1.437 277 W CB 0.914 30.363 29.460 -0.018 0.000 1.274 277 W HN 0.626 nan 8.180 nan 0.000 0.417 278 S N 2.582 118.090 115.700 -0.320 0.000 2.419 278 S HA -0.179 4.304 4.470 0.022 0.000 0.233 278 S C 1.862 176.295 174.600 -0.278 0.000 1.016 278 S CA 1.286 59.194 58.200 -0.487 0.000 0.974 278 S CB -0.080 62.471 63.200 -1.082 0.000 0.786 278 S HN 0.479 nan 8.310 nan 0.000 0.492 279 A N 1.082 123.753 122.820 -0.249 0.000 2.121 279 A HA 0.480 4.813 4.320 0.022 0.000 0.218 279 A C 2.153 179.766 177.584 0.048 0.000 1.154 279 A CA 1.355 53.329 52.037 -0.106 0.000 0.679 279 A CB -0.854 18.066 19.000 -0.134 0.000 0.795 279 A HN 0.810 nan 8.150 nan 0.000 0.458 280 A N -1.068 121.859 122.820 0.179 0.000 2.106 280 A HA 0.296 4.629 4.320 0.022 0.000 0.218 280 A C 1.572 179.199 177.584 0.072 0.000 1.718 280 A CA 0.495 52.640 52.037 0.180 0.000 0.768 280 A CB 0.170 19.366 19.000 0.328 0.000 1.321 280 A HN 0.127 nan 8.150 nan 0.000 0.567 281 K N 0.150 120.609 120.400 0.097 0.000 2.414 281 K HA 0.344 4.677 4.320 0.022 0.000 0.204 281 K C 0.742 177.319 176.600 -0.039 0.000 1.026 281 K CA 0.592 56.830 56.287 -0.082 0.000 1.108 281 K CB 0.263 32.548 32.500 -0.358 0.000 0.855 281 K HN 0.807 nan 8.250 nan 0.000 0.517 282 G N 1.151 109.916 108.800 -0.058 0.000 2.645 282 G HA2 -0.330 3.643 3.960 0.022 0.000 0.239 282 G HA3 -0.330 3.643 3.960 0.022 0.000 0.239 282 G C 0.006 174.817 174.900 -0.148 0.000 1.331 282 G CA -0.213 44.798 45.100 -0.147 0.000 0.890 282 G HN 0.247 nan 8.290 nan 0.000 0.572 283 Y N 0.770 121.079 120.300 0.015 0.000 2.468 283 Y HA 0.410 4.973 4.550 0.021 0.000 0.268 283 Y C 1.980 177.843 175.900 -0.062 0.000 1.177 283 Y CA 0.855 58.926 58.100 -0.048 0.000 1.265 283 Y CB 0.665 39.004 38.460 -0.202 0.000 1.103 283 Y HN 0.368 nan 8.280 nan 0.000 0.522 284 K N -0.591 119.794 120.400 -0.026 0.000 2.706 284 K HA 0.150 4.484 4.320 0.022 0.000 0.203 284 K C -1.334 174.933 176.600 -0.556 0.000 1.102 284 K CA -0.134 55.871 56.287 -0.469 0.000 1.058 284 K CB 0.721 33.111 32.500 -0.183 0.000 0.779 284 K HN 0.002 nan 8.250 nan 0.000 0.483 285 Y N 0.518 120.623 120.300 -0.325 0.000 2.354 285 Y HA 0.282 4.844 4.550 0.020 0.000 0.330 285 Y C -1.070 174.837 175.900 0.012 0.000 1.011 285 Y CA -0.822 57.175 58.100 -0.171 0.000 1.099 285 Y CB 1.915 40.251 38.460 -0.207 0.000 1.179 285 Y HN -0.123 nan 8.280 nan 0.000 0.442 286 S N 6.088 121.660 115.700 -0.214 0.000 2.422 286 S HA 0.426 4.909 4.470 0.022 0.000 0.308 286 S C -1.006 173.498 174.600 -0.161 0.000 1.097 286 S CA -0.321 57.827 58.200 -0.086 0.000 1.099 286 S CB 0.005 63.119 63.200 -0.144 0.000 0.976 286 S HN 0.581 nan 8.310 nan 0.000 0.471 287 Y N 3.434 123.753 120.300 0.032 0.000 2.550 287 Y HA 0.100 4.664 4.550 0.023 0.000 0.343 287 Y C 1.739 177.524 175.900 -0.192 0.000 1.245 287 Y CA 0.404 58.528 58.100 0.041 0.000 1.462 287 Y CB 0.613 39.087 38.460 0.024 0.000 1.340 287 Y HN 0.692 nan 8.280 nan 0.000 0.604 288 K N 0.745 120.971 120.400 -0.291 0.000 2.062 288 K HA 0.037 4.370 4.320 0.022 0.000 0.205 288 K C -0.488 176.050 176.600 -0.103 0.000 1.051 288 K CA 1.000 56.875 56.287 -0.687 0.000 0.941 288 K CB 0.132 31.857 32.500 -1.292 0.000 0.719 288 K HN 0.420 nan 8.250 nan 0.000 0.440 289 V N 1.268 121.151 119.914 -0.051 0.000 2.656 289 V HA 0.261 4.394 4.120 0.022 0.000 0.307 289 V C -0.975 175.083 176.094 -0.059 0.000 1.051 289 V CA -0.857 61.430 62.300 -0.022 0.000 0.893 289 V CB 1.736 33.525 31.823 -0.058 0.000 0.999 289 V HN 0.357 nan 8.190 nan 0.000 0.426 290 S N 2.948 118.595 115.700 -0.088 0.000 2.547 290 S HA 0.816 5.299 4.470 0.022 0.000 0.281 290 S C -1.160 173.328 174.600 -0.187 0.000 1.118 290 S CA -0.841 57.260 58.200 -0.164 0.000 0.947 290 S CB 2.225 65.339 63.200 -0.143 0.000 1.053 290 S HN 0.714 nan 8.310 nan 0.000 0.482 291 E N 1.817 121.873 120.200 -0.239 0.000 2.292 291 E HA 0.500 4.863 4.350 0.022 0.000 0.272 291 E C -1.313 175.066 176.600 -0.369 0.000 0.881 291 E CA -0.573 55.648 56.400 -0.298 0.000 0.754 291 E CB 2.350 31.882 29.700 -0.281 0.000 1.201 291 E HN 0.668 nan 8.360 nan 0.000 0.425 292 M N 3.102 122.385 119.600 -0.529 0.000 2.321 292 M HA 0.448 4.941 4.480 0.022 0.000 0.315 292 M C -0.869 174.855 176.300 -0.959 0.000 1.052 292 M CA -0.656 54.187 55.300 -0.763 0.000 0.936 292 M CB 1.809 33.827 32.600 -0.970 0.000 1.639 292 M HN 0.382 nan 8.290 nan 0.000 0.433 293 K N 1.422 121.480 120.400 -0.570 0.000 2.551 293 K HA 0.823 5.156 4.320 0.022 0.000 0.269 293 K C -1.505 175.180 176.600 0.142 0.000 0.949 293 K CA -1.018 55.150 56.287 -0.199 0.000 0.849 293 K CB 2.194 34.579 32.500 -0.190 0.000 1.411 293 K HN 0.529 nan 8.250 nan 0.000 0.432 294 V N -1.665 118.475 119.914 0.377 0.000 2.876 294 V HA 0.780 4.913 4.120 0.022 0.000 0.312 294 V C -0.884 175.407 176.094 0.328 0.000 1.085 294 V CA -0.916 61.636 62.300 0.420 0.000 0.945 294 V CB 1.824 33.844 31.823 0.328 0.000 1.017 294 V HN 0.987 nan 8.190 nan 0.000 0.428 295 R N 2.824 123.392 120.500 0.113 0.000 2.626 295 R HA 0.605 4.958 4.340 0.022 0.000 0.274 295 R C -3.119 173.094 176.300 -0.145 0.000 1.031 295 R CA -1.929 54.022 56.100 -0.249 0.000 0.898 295 R CB 2.920 32.624 30.300 -0.993 0.000 1.222 295 R HN 0.601 nan 8.270 nan 0.000 0.455 296 P HA -0.026 nan 4.420 nan 0.000 0.264 296 P C -0.753 176.492 177.300 -0.093 0.000 1.183 296 P CA 0.329 63.380 63.100 -0.082 0.000 0.763 296 P CB 0.779 32.427 31.700 -0.087 0.000 0.807 297 A N 0.000 122.800 122.820 -0.034 0.000 2.254 297 A HA 0.000 4.333 4.320 0.022 0.000 0.244 297 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 297 A CB 0.000 19.012 19.000 0.020 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486