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 3kxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.026 177.300 -0.457 0.000 1.155 2 P CA 0.000 62.868 63.100 -0.387 0.000 0.800 2 P CB 0.000 31.332 31.700 -0.613 0.000 0.726 3 N N 1.067 119.569 118.700 -0.330 0.000 2.415 3 N HA 0.212 4.910 4.740 -0.070 0.000 0.246 3 N C -0.986 174.405 175.510 -0.199 0.000 1.078 3 N CA 0.135 53.061 53.050 -0.207 0.000 0.942 3 N CB 0.148 38.572 38.487 -0.105 0.000 1.140 3 N HN 0.373 nan 8.380 nan 0.000 0.501 4 Y N 0.948 121.248 120.300 -0.001 0.000 2.328 4 Y HA 0.234 4.742 4.550 -0.070 0.000 0.337 4 Y C 0.800 176.728 175.900 0.047 0.000 1.008 4 Y CA -0.674 57.441 58.100 0.027 0.000 1.129 4 Y CB 1.684 40.105 38.460 -0.065 0.000 1.185 4 Y HN 0.166 nan 8.280 nan 0.000 0.476 5 K N 4.740 125.294 120.400 0.257 0.000 2.483 5 K HA 0.363 4.641 4.320 -0.070 0.000 0.256 5 K C -1.787 174.964 176.600 0.252 0.000 0.961 5 K CA -0.893 55.517 56.287 0.205 0.000 0.873 5 K CB 0.860 33.422 32.500 0.103 0.000 1.107 5 K HN 0.578 nan 8.250 nan 0.000 0.432 6 L N 3.819 125.237 121.223 0.325 0.000 2.290 6 L HA 0.369 4.667 4.340 -0.070 0.000 0.284 6 L C -0.920 176.129 176.870 0.298 0.000 1.078 6 L CA 0.599 55.623 54.840 0.306 0.000 0.815 6 L CB 1.449 43.731 42.059 0.371 0.000 1.162 6 L HN 0.583 nan 8.230 nan 0.000 0.435 7 T N 5.370 120.074 114.554 0.251 0.000 2.792 7 T HA 0.563 4.871 4.350 -0.070 0.000 0.280 7 T C -1.367 173.461 174.700 0.213 0.000 0.990 7 T CA -0.189 62.062 62.100 0.253 0.000 0.960 7 T CB 0.981 69.999 68.868 0.249 0.000 0.939 7 T HN 0.522 nan 8.240 nan 0.000 0.439 8 Y N 1.547 121.815 120.300 -0.053 0.000 2.788 8 Y HA 0.549 5.056 4.550 -0.070 0.000 0.335 8 Y C -1.507 174.232 175.900 -0.268 0.000 1.287 8 Y CA -2.248 55.726 58.100 -0.211 0.000 1.068 8 Y CB 0.807 39.224 38.460 -0.070 0.000 1.340 8 Y HN 0.618 nan 8.280 nan 0.000 0.449 9 F N 1.524 120.947 119.950 -0.878 0.000 2.435 9 F HA 0.140 4.624 4.527 -0.071 0.000 0.316 9 F C 0.933 176.594 175.800 -0.232 0.000 1.220 9 F CA -0.136 57.515 58.000 -0.581 0.000 1.241 9 F CB 0.290 38.836 39.000 -0.757 0.000 1.234 9 F HN 0.468 nan 8.300 nan 0.000 0.569 10 N N 3.314 122.061 118.700 0.078 0.000 2.744 10 N HA 0.168 4.865 4.740 -0.070 0.000 0.290 10 N C -1.122 174.434 175.510 0.077 0.000 1.206 10 N CA 0.042 53.136 53.050 0.074 0.000 1.119 10 N CB -0.410 38.096 38.487 0.033 0.000 1.449 10 N HN 0.591 nan 8.380 nan 0.000 0.514 11 M N -0.416 119.282 119.600 0.163 0.000 2.790 11 M HA 0.344 4.782 4.480 -0.070 0.000 0.272 11 M C -0.375 176.087 176.300 0.269 0.000 1.168 11 M CA -0.893 54.503 55.300 0.159 0.000 0.829 11 M CB 1.486 34.136 32.600 0.082 0.000 1.675 11 M HN -0.072 nan 8.290 nan 0.000 0.505 12 R N 1.159 121.764 120.500 0.175 0.000 2.070 12 R HA 0.200 4.498 4.340 -0.070 0.000 0.227 12 R C 1.406 177.774 176.300 0.113 0.000 1.147 12 R CA 2.062 58.258 56.100 0.160 0.000 0.924 12 R CB -0.961 29.398 30.300 0.099 0.000 0.827 12 R HN 1.041 nan 8.270 nan 0.000 0.431 13 G N 0.850 109.686 108.800 0.060 0.000 2.632 13 G HA2 -0.407 3.511 3.960 -0.070 0.000 0.322 13 G HA3 -0.407 3.511 3.960 -0.070 0.000 0.322 13 G C 0.520 175.339 174.900 -0.134 0.000 1.326 13 G CA 0.929 46.031 45.100 0.003 0.000 0.986 13 G HN 0.428 nan 8.290 nan 0.000 0.541 14 R N 0.813 121.138 120.500 -0.291 0.000 2.297 14 R HA 0.364 4.661 4.340 -0.070 0.000 0.197 14 R C 2.676 178.679 176.300 -0.495 0.000 0.943 14 R CA 0.934 56.846 56.100 -0.313 0.000 1.038 14 R CB -0.085 30.100 30.300 -0.191 0.000 0.957 14 R HN 0.525 nan 8.270 nan 0.000 0.484 15 A N 0.580 122.921 122.820 -0.798 0.000 2.147 15 A HA -0.046 4.231 4.320 -0.070 0.000 0.211 15 A C 1.823 179.282 177.584 -0.209 0.000 1.160 15 A CA 0.464 52.191 52.037 -0.518 0.000 0.781 15 A CB 0.108 18.791 19.000 -0.529 0.000 0.842 15 A HN 0.092 nan 8.150 nan 0.000 0.475 16 E N 0.213 120.338 120.200 -0.125 0.000 2.110 16 E HA -0.171 4.137 4.350 -0.070 0.000 0.193 16 E C 1.578 178.111 176.600 -0.112 0.000 0.988 16 E CA 1.144 57.541 56.400 -0.004 0.000 0.804 16 E CB -0.335 29.368 29.700 0.005 0.000 0.745 16 E HN 0.477 nan 8.360 nan 0.000 0.458 17 I N 0.341 120.836 120.570 -0.125 0.000 2.208 17 I HA -0.219 3.909 4.170 -0.070 0.000 0.245 17 I C 1.887 177.911 176.117 -0.154 0.000 1.097 17 I CA 1.260 62.508 61.300 -0.088 0.000 1.363 17 I CB -0.215 37.791 38.000 0.009 0.000 1.051 17 I HN 0.202 nan 8.210 nan 0.000 0.413 18 I N 0.075 120.486 120.570 -0.265 0.000 2.226 18 I HA -0.288 3.840 4.170 -0.070 0.000 0.245 18 I C 2.569 178.383 176.117 -0.505 0.000 1.100 18 I CA 1.228 62.243 61.300 -0.475 0.000 1.374 18 I CB -0.529 37.196 38.000 -0.459 0.000 1.057 18 I HN 0.169 nan 8.210 nan 0.000 0.413 19 R N -0.280 120.049 120.500 -0.286 0.000 2.096 19 R HA -0.181 4.117 4.340 -0.070 0.000 0.235 19 R C 2.347 178.406 176.300 -0.401 0.000 1.127 19 R CA 1.419 57.310 56.100 -0.348 0.000 0.968 19 R CB -0.475 29.699 30.300 -0.209 0.000 0.861 19 R HN 0.294 nan 8.270 nan 0.000 0.440 20 Y N 1.017 121.084 120.300 -0.388 0.000 2.200 20 Y HA -0.115 4.393 4.550 -0.069 0.000 0.290 20 Y C 2.208 178.013 175.900 -0.159 0.000 1.137 20 Y CA 0.552 58.458 58.100 -0.325 0.000 1.163 20 Y CB -0.452 37.822 38.460 -0.308 0.000 0.988 20 Y HN -0.035 nan 8.280 nan 0.000 0.518 21 I N -1.393 119.211 120.570 0.057 0.000 2.179 21 I HA -0.351 3.777 4.170 -0.070 0.000 0.242 21 I C 2.159 178.251 176.117 -0.042 0.000 1.088 21 I CA 1.480 62.794 61.300 0.023 0.000 1.357 21 I CB -0.615 37.224 38.000 -0.268 0.000 1.051 21 I HN 0.086 nan 8.210 nan 0.000 0.409 22 F N 0.766 120.579 119.950 -0.227 0.000 2.126 22 F HA -0.316 4.169 4.527 -0.069 0.000 0.299 22 F C 2.649 178.394 175.800 -0.092 0.000 1.096 22 F CA 0.968 58.818 58.000 -0.250 0.000 1.255 22 F CB -0.391 38.266 39.000 -0.572 0.000 0.997 22 F HN 0.073 nan 8.300 nan 0.000 0.479 23 A N -0.452 122.404 122.820 0.060 0.000 1.858 23 A HA -0.286 3.992 4.320 -0.070 0.000 0.216 23 A C 1.920 179.562 177.584 0.097 0.000 1.190 23 A CA 1.642 53.701 52.037 0.037 0.000 0.617 23 A CB -1.517 17.424 19.000 -0.099 0.000 0.827 23 A HN 0.511 nan 8.150 nan 0.000 0.443 24 Y N 0.492 120.807 120.300 0.026 0.000 2.165 24 Y HA -0.130 4.379 4.550 -0.068 0.000 0.286 24 Y C 1.708 177.660 175.900 0.087 0.000 1.155 24 Y CA 1.957 60.116 58.100 0.099 0.000 1.164 24 Y CB -0.168 38.458 38.460 0.277 0.000 0.978 24 Y HN 0.199 nan 8.280 nan 0.000 0.513 25 L N 0.261 121.576 121.223 0.154 0.000 2.591 25 L HA 0.018 4.316 4.340 -0.070 0.000 0.228 25 L C 0.402 177.288 176.870 0.028 0.000 1.133 25 L CA 0.775 55.650 54.840 0.058 0.000 0.880 25 L CB -0.444 41.683 42.059 0.114 0.000 1.033 25 L HN 0.164 nan 8.230 nan 0.000 0.450 26 D N 1.356 121.777 120.400 0.035 0.000 2.689 26 D HA -0.226 4.372 4.640 -0.070 0.000 0.237 26 D C -0.311 176.036 176.300 0.078 0.000 1.148 26 D CA 0.627 54.652 54.000 0.042 0.000 0.656 26 D CB -0.966 39.832 40.800 -0.003 0.000 1.050 26 D HN 0.264 nan 8.370 nan 0.000 0.426 27 I N 1.342 121.994 120.570 0.136 0.000 2.339 27 I HA 0.163 4.291 4.170 -0.070 0.000 0.290 27 I C 0.991 177.160 176.117 0.088 0.000 0.994 27 I CA -0.788 60.603 61.300 0.152 0.000 1.191 27 I CB 1.367 39.538 38.000 0.286 0.000 1.343 27 I HN -0.032 nan 8.210 nan 0.000 0.458 28 Q N 6.342 126.178 119.800 0.059 0.000 2.337 28 Q HA 0.263 4.561 4.340 -0.070 0.000 0.270 28 Q C -1.278 174.718 176.000 -0.006 0.000 1.002 28 Q CA 0.271 56.081 55.803 0.013 0.000 0.888 28 Q CB 0.976 29.711 28.738 -0.005 0.000 1.222 28 Q HN 0.595 nan 8.270 nan 0.000 0.400 29 Y N -1.948 118.174 120.300 -0.297 0.000 2.638 29 Y HA 0.419 4.927 4.550 -0.070 0.000 0.335 29 Y C -1.213 174.600 175.900 -0.146 0.000 1.155 29 Y CA -1.347 56.561 58.100 -0.319 0.000 1.046 29 Y CB 1.293 39.252 38.460 -0.835 0.000 1.303 29 Y HN 0.474 nan 8.280 nan 0.000 0.460 30 E N 1.829 121.981 120.200 -0.080 0.000 2.130 30 E HA 0.098 4.406 4.350 -0.070 0.000 0.284 30 E C -1.359 175.253 176.600 0.021 0.000 1.018 30 E CA -0.537 55.809 56.400 -0.090 0.000 0.817 30 E CB 0.660 30.368 29.700 0.014 0.000 1.078 30 E HN 0.673 nan 8.360 nan 0.000 0.396 31 D N 3.735 124.063 120.400 -0.119 0.000 2.494 31 D HA 0.043 4.640 4.640 -0.070 0.000 0.217 31 D C -1.010 175.413 176.300 0.205 0.000 1.153 31 D CA -0.302 53.776 54.000 0.129 0.000 0.954 31 D CB -0.091 40.749 40.800 0.065 0.000 1.034 31 D HN 0.392 nan 8.370 nan 0.000 0.518 32 H N 2.796 121.952 119.070 0.143 0.000 2.723 32 H HA 0.404 4.918 4.556 -0.071 0.000 0.294 32 H C -0.420 174.984 175.328 0.127 0.000 1.079 32 H CA -0.290 55.826 56.048 0.113 0.000 1.411 32 H CB 0.282 30.105 29.762 0.101 0.000 1.439 32 H HN 0.181 nan 8.280 nan 0.000 0.474 33 R N 5.653 125.991 120.500 -0.271 0.000 2.387 33 R HA 0.340 4.638 4.340 -0.070 0.000 0.314 33 R C -0.135 175.962 176.300 -0.339 0.000 0.958 33 R CA -0.829 55.158 56.100 -0.187 0.000 0.846 33 R CB 1.349 31.635 30.300 -0.023 0.000 1.147 33 R HN 0.670 nan 8.270 nan 0.000 0.447 34 I N -0.985 119.455 120.570 -0.217 0.000 2.566 34 I HA 0.446 4.574 4.170 -0.070 0.000 0.303 34 I C -0.464 175.677 176.117 0.040 0.000 0.983 34 I CA -0.976 60.262 61.300 -0.103 0.000 1.235 34 I CB 1.518 39.523 38.000 0.008 0.000 1.386 34 I HN 0.385 nan 8.210 nan 0.000 0.494 35 E N 3.014 123.259 120.200 0.076 0.000 2.289 35 E HA 0.094 4.402 4.350 -0.070 0.000 0.278 35 E C 0.402 177.111 176.600 0.182 0.000 1.032 35 E CA -0.229 56.230 56.400 0.099 0.000 0.854 35 E CB 1.249 30.995 29.700 0.078 0.000 1.046 35 E HN 0.580 nan 8.360 nan 0.000 0.409 36 Q N 2.765 122.652 119.800 0.145 0.000 2.248 36 Q HA -0.264 4.034 4.340 -0.070 0.000 0.208 36 Q C 1.708 177.826 176.000 0.197 0.000 0.984 36 Q CA 1.819 57.722 55.803 0.167 0.000 0.875 36 Q CB -0.172 28.572 28.738 0.009 0.000 0.910 36 Q HN 0.753 nan 8.270 nan 0.000 0.433 37 A N 0.681 123.580 122.820 0.132 0.000 1.873 37 A HA -0.220 4.058 4.320 -0.070 0.000 0.218 37 A C 1.488 179.152 177.584 0.133 0.000 1.193 37 A CA 2.002 54.105 52.037 0.110 0.000 0.629 37 A CB -0.539 18.507 19.000 0.077 0.000 0.826 37 A HN 0.406 nan 8.150 nan 0.000 0.447 38 D N -1.913 118.584 120.400 0.162 0.000 2.328 38 D HA -0.023 4.575 4.640 -0.070 0.000 0.221 38 D C 1.311 177.740 176.300 0.215 0.000 1.072 38 D CA -0.188 53.903 54.000 0.151 0.000 0.850 38 D CB -0.243 40.638 40.800 0.135 0.000 0.922 38 D HN 0.798 nan 8.370 nan 0.000 0.516 39 W N 2.273 123.629 121.300 0.093 0.000 2.380 39 W HA -0.086 4.532 4.660 -0.070 0.000 0.317 39 W C -1.312 175.260 176.519 0.090 0.000 1.196 39 W CA 0.723 58.143 57.345 0.125 0.000 1.307 39 W CB -1.002 28.602 29.460 0.239 0.000 1.157 39 W HN -0.049 nan 8.180 nan 0.000 0.483 40 P HA -0.212 nan 4.420 nan 0.000 0.217 40 P C 0.788 177.899 177.300 -0.315 0.000 1.148 40 P CA 2.406 65.291 63.100 -0.358 0.000 0.828 40 P CB -0.146 31.491 31.700 -0.106 0.000 0.783 41 E N -0.856 119.234 120.200 -0.184 0.000 2.051 41 E HA -0.042 4.266 4.350 -0.070 0.000 0.189 41 E C 1.977 178.479 176.600 -0.162 0.000 0.979 41 E CA 0.794 57.115 56.400 -0.131 0.000 0.803 41 E CB -0.821 28.850 29.700 -0.049 0.000 0.761 41 E HN 0.229 nan 8.360 nan 0.000 0.451 42 I N 1.052 121.528 120.570 -0.157 0.000 2.493 42 I HA -0.211 3.917 4.170 -0.070 0.000 0.254 42 I C 2.287 178.248 176.117 -0.260 0.000 1.160 42 I CA 0.786 62.020 61.300 -0.109 0.000 1.445 42 I CB -0.114 37.927 38.000 0.069 0.000 1.086 42 I HN 0.032 nan 8.210 nan 0.000 0.433 43 K N 1.159 121.172 120.400 -0.644 0.000 2.113 43 K HA -0.230 4.048 4.320 -0.070 0.000 0.208 43 K C 2.239 178.650 176.600 -0.316 0.000 1.047 43 K CA 1.952 57.781 56.287 -0.763 0.000 0.928 43 K CB -0.063 31.776 32.500 -1.103 0.000 0.716 43 K HN 0.408 nan 8.250 nan 0.000 0.446 44 S N -0.589 114.965 115.700 -0.245 0.000 2.481 44 S HA -0.102 4.326 4.470 -0.070 0.000 0.231 44 S C 1.797 176.331 174.600 -0.110 0.000 0.996 44 S CA 1.306 59.417 58.200 -0.149 0.000 0.942 44 S CB -0.448 62.677 63.200 -0.125 0.000 0.768 44 S HN 0.499 nan 8.310 nan 0.000 0.520 45 T N -0.170 114.326 114.554 -0.097 0.000 3.081 45 T HA 0.344 4.652 4.350 -0.070 0.000 0.255 45 T C 0.564 175.235 174.700 -0.048 0.000 1.113 45 T CA -0.264 61.800 62.100 -0.061 0.000 1.082 45 T CB -0.563 68.284 68.868 -0.034 0.000 0.939 45 T HN 0.335 nan 8.240 nan 0.000 0.506 46 L N 1.554 122.751 121.223 -0.043 0.000 2.375 46 L HA 0.341 4.639 4.340 -0.070 0.000 0.271 46 L C -1.176 175.647 176.870 -0.080 0.000 1.107 46 L CA -2.307 52.528 54.840 -0.008 0.000 0.806 46 L CB 0.868 42.972 42.059 0.075 0.000 1.146 46 L HN -0.099 nan 8.230 nan 0.000 0.447 47 P HA -0.126 nan 4.420 nan 0.000 0.215 47 P C 0.480 177.414 177.300 -0.610 0.000 1.153 47 P CA 1.606 64.506 63.100 -0.334 0.000 0.853 47 P CB 0.151 31.681 31.700 -0.282 0.000 0.788 48 F N -2.759 117.102 119.950 -0.149 0.000 2.791 48 F HA 0.451 4.937 4.527 -0.069 0.000 0.316 48 F C 1.392 177.203 175.800 0.018 0.000 1.134 48 F CA 0.052 58.009 58.000 -0.072 0.000 1.222 48 F CB 0.107 39.053 39.000 -0.090 0.000 1.034 48 F HN -0.038 nan 8.300 nan 0.000 0.516 49 G N 0.707 109.580 108.800 0.121 0.000 2.155 49 G HA2 -0.260 3.658 3.960 -0.070 0.000 0.257 49 G HA3 -0.260 3.658 3.960 -0.070 0.000 0.257 49 G C 0.205 175.289 174.900 0.305 0.000 0.983 49 G CA 0.106 45.292 45.100 0.142 0.000 0.676 49 G HN 0.217 nan 8.290 nan 0.000 0.528 50 K N -0.114 120.475 120.400 0.316 0.000 2.395 50 K HA 0.789 5.067 4.320 -0.070 0.000 0.247 50 K C 0.330 177.100 176.600 0.283 0.000 0.973 50 K CA -0.811 55.679 56.287 0.339 0.000 0.828 50 K CB 2.404 35.066 32.500 0.271 0.000 1.272 50 K HN 0.521 nan 8.250 nan 0.000 0.439 51 I N -1.424 119.260 120.570 0.191 0.000 2.892 51 I HA 0.548 4.675 4.170 -0.070 0.000 0.306 51 I C -2.546 173.715 176.117 0.241 0.000 1.078 51 I CA -2.632 58.760 61.300 0.152 0.000 1.032 51 I CB 2.062 40.028 38.000 -0.058 0.000 1.229 51 I HN 0.284 nan 8.210 nan 0.000 0.435 52 P HA 0.423 nan 4.420 nan 0.000 0.277 52 P C -0.867 176.508 177.300 0.125 0.000 1.240 52 P CA -0.214 62.969 63.100 0.140 0.000 0.798 52 P CB 1.558 33.223 31.700 -0.058 0.000 0.979 53 I N -0.743 119.912 120.570 0.141 0.000 2.797 53 I HA 0.675 4.802 4.170 -0.070 0.000 0.307 53 I C -1.093 175.101 176.117 0.129 0.000 1.033 53 I CA -1.503 59.882 61.300 0.143 0.000 1.071 53 I CB 2.059 40.152 38.000 0.156 0.000 1.255 53 I HN 0.084 nan 8.210 nan 0.000 0.445 54 L N 3.475 124.770 121.223 0.119 0.000 2.372 54 L HA 0.537 4.835 4.340 -0.070 0.000 0.274 54 L C -0.858 176.108 176.870 0.160 0.000 0.988 54 L CA -0.000 54.929 54.840 0.149 0.000 0.833 54 L CB 1.555 43.683 42.059 0.115 0.000 1.236 54 L HN 0.696 nan 8.230 nan 0.000 0.410 55 E N 4.318 124.622 120.200 0.174 0.000 2.200 55 E HA 0.505 4.813 4.350 -0.070 0.000 0.283 55 E C -1.076 175.629 176.600 0.175 0.000 1.015 55 E CA -0.572 55.910 56.400 0.137 0.000 0.819 55 E CB 1.922 31.678 29.700 0.093 0.000 1.081 55 E HN 0.450 nan 8.360 nan 0.000 0.397 56 V N 3.896 123.887 119.914 0.129 0.000 2.340 56 V HA 0.089 4.167 4.120 -0.070 0.000 0.277 56 V C -0.740 175.351 176.094 -0.004 0.000 1.017 56 V CA -0.905 61.444 62.300 0.082 0.000 0.820 56 V CB 0.962 32.896 31.823 0.185 0.000 1.028 56 V HN 0.767 nan 8.190 nan 0.000 0.436 57 D N 4.168 124.539 120.400 -0.047 0.000 2.697 57 D HA -0.187 4.411 4.640 -0.070 0.000 0.238 57 D C 1.366 177.657 176.300 -0.015 0.000 1.152 57 D CA 1.697 55.672 54.000 -0.042 0.000 0.666 57 D CB -1.137 39.633 40.800 -0.051 0.000 1.037 57 D HN 1.332 nan 8.370 nan 0.000 0.423 58 G N -1.468 107.331 108.800 -0.003 0.000 2.304 58 G HA2 -0.341 3.577 3.960 -0.070 0.000 0.252 58 G HA3 -0.341 3.577 3.960 -0.070 0.000 0.252 58 G C 0.216 175.123 174.900 0.011 0.000 1.014 58 G CA 0.407 45.508 45.100 0.002 0.000 0.619 58 G HN 0.580 nan 8.290 nan 0.000 0.525 59 L N 2.602 123.834 121.223 0.016 0.000 2.305 59 L HA 0.716 5.014 4.340 -0.070 0.000 0.281 59 L C 0.402 177.295 176.870 0.039 0.000 1.085 59 L CA -0.012 54.840 54.840 0.020 0.000 0.813 59 L CB 1.321 43.386 42.059 0.009 0.000 1.157 59 L HN 0.112 nan 8.230 nan 0.000 0.436 60 T N 6.377 120.957 114.554 0.044 0.000 2.799 60 T HA 0.565 4.872 4.350 -0.070 0.000 0.286 60 T C -0.189 174.565 174.700 0.089 0.000 0.973 60 T CA -0.301 61.841 62.100 0.070 0.000 1.035 60 T CB 0.519 69.427 68.868 0.066 0.000 0.932 60 T HN 0.422 nan 8.240 nan 0.000 0.469 61 L N 3.858 125.138 121.223 0.095 0.000 2.342 61 L HA 0.683 4.981 4.340 -0.070 0.000 0.271 61 L C 0.094 177.062 176.870 0.163 0.000 1.008 61 L CA -1.171 53.719 54.840 0.083 0.000 0.818 61 L CB 1.688 43.722 42.059 -0.042 0.000 1.296 61 L HN 0.872 nan 8.230 nan 0.000 0.427 62 H N -0.229 118.853 119.070 0.020 0.000 2.908 62 H HA 0.597 5.111 4.556 -0.070 0.000 0.350 62 H C -1.407 173.913 175.328 -0.014 0.000 1.217 62 H CA -0.904 55.167 56.048 0.039 0.000 1.168 62 H CB 1.350 31.183 29.762 0.118 0.000 1.891 62 H HN 0.385 nan 8.280 nan 0.000 0.566 63 Q N 0.358 120.123 119.800 -0.057 0.000 2.584 63 Q HA -0.157 4.140 4.340 -0.070 0.000 0.235 63 Q C 1.011 176.928 176.000 -0.139 0.000 1.360 63 Q CA 0.702 56.426 55.803 -0.131 0.000 0.626 63 Q CB -0.985 27.586 28.738 -0.279 0.000 0.753 63 Q HN 1.099 nan 8.270 nan 0.000 0.316 64 S N 1.731 117.365 115.700 -0.110 0.000 2.370 64 S HA -0.167 4.261 4.470 -0.070 0.000 0.226 64 S C 1.675 176.154 174.600 -0.202 0.000 1.033 64 S CA 1.654 59.758 58.200 -0.160 0.000 1.011 64 S CB -0.077 63.028 63.200 -0.158 0.000 0.852 64 S HN 0.614 nan 8.310 nan 0.000 0.457 65 L N 1.109 122.238 121.223 -0.157 0.000 2.240 65 L HA 0.157 4.455 4.340 -0.070 0.000 0.211 65 L C 3.146 179.926 176.870 -0.151 0.000 1.106 65 L CA 0.788 55.553 54.840 -0.125 0.000 0.793 65 L CB -0.835 41.209 42.059 -0.025 0.000 0.927 65 L HN 0.452 nan 8.230 nan 0.000 0.446 66 A N 0.733 123.461 122.820 -0.154 0.000 1.902 66 A HA -0.149 4.128 4.320 -0.070 0.000 0.217 66 A C 2.225 179.698 177.584 -0.186 0.000 1.181 66 A CA 1.413 53.353 52.037 -0.160 0.000 0.623 66 A CB -0.534 18.345 19.000 -0.202 0.000 0.818 66 A HN 0.318 nan 8.150 nan 0.000 0.443 67 I N -0.322 120.118 120.570 -0.216 0.000 2.202 67 I HA -0.248 3.879 4.170 -0.070 0.000 0.242 67 I C 2.989 178.913 176.117 -0.323 0.000 1.091 67 I CA 0.966 62.142 61.300 -0.206 0.000 1.368 67 I CB -0.351 37.524 38.000 -0.209 0.000 1.058 67 I HN 0.349 nan 8.210 nan 0.000 0.410 68 A N 0.746 123.275 122.820 -0.486 0.000 1.883 68 A HA -0.275 4.003 4.320 -0.070 0.000 0.217 68 A C 2.446 179.391 177.584 -1.066 0.000 1.186 68 A CA 1.975 53.527 52.037 -0.809 0.000 0.624 68 A CB -0.698 17.750 19.000 -0.920 0.000 0.822 68 A HN 0.351 nan 8.150 nan 0.000 0.444 69 R N -2.139 117.832 120.500 -0.883 0.000 2.092 69 R HA -0.172 4.126 4.340 -0.070 0.000 0.231 69 R C 2.089 178.191 176.300 -0.329 0.000 1.119 69 R CA 1.743 57.489 56.100 -0.590 0.000 0.970 69 R CB -0.467 29.741 30.300 -0.153 0.000 0.864 69 R HN 0.647 nan 8.270 nan 0.000 0.440 70 Y N 1.176 121.272 120.300 -0.341 0.000 2.128 70 Y HA -0.196 4.312 4.550 -0.071 0.000 0.284 70 Y C 1.751 177.502 175.900 -0.248 0.000 1.154 70 Y CA 1.748 59.708 58.100 -0.232 0.000 1.149 70 Y CB -0.366 37.983 38.460 -0.184 0.000 0.976 70 Y HN 0.023 nan 8.280 nan 0.000 0.505 71 L N -0.195 120.740 121.223 -0.480 0.000 2.201 71 L HA -0.152 4.146 4.340 -0.070 0.000 0.212 71 L C 2.260 178.856 176.870 -0.455 0.000 1.105 71 L CA 1.747 56.260 54.840 -0.546 0.000 0.775 71 L CB -0.829 40.881 42.059 -0.581 0.000 0.913 71 L HN 0.423 nan 8.230 nan 0.000 0.440 72 T N -4.326 109.937 114.554 -0.485 0.000 3.081 72 T HA 0.055 4.363 4.350 -0.070 0.000 0.250 72 T C 0.838 175.395 174.700 -0.239 0.000 1.100 72 T CA -0.326 61.548 62.100 -0.377 0.000 1.038 72 T CB -0.064 68.475 68.868 -0.547 0.000 0.962 72 T HN 0.076 nan 8.240 nan 0.000 0.516 73 K N 2.697 122.948 120.400 -0.248 0.000 2.489 73 K HA 0.066 4.344 4.320 -0.070 0.000 0.278 73 K C 0.135 176.658 176.600 -0.127 0.000 1.000 73 K CA 0.040 56.234 56.287 -0.154 0.000 1.012 73 K CB 0.116 32.526 32.500 -0.150 0.000 0.903 73 K HN 0.211 nan 8.250 nan 0.000 0.485 74 N N 0.353 119.008 118.700 -0.074 0.000 2.708 74 N HA -0.171 4.527 4.740 -0.070 0.000 0.251 74 N C -0.076 175.404 175.510 -0.049 0.000 1.123 74 N CA 1.721 54.738 53.050 -0.054 0.000 0.739 74 N CB -1.415 37.039 38.487 -0.054 0.000 1.113 74 N HN 0.870 nan 8.380 nan 0.000 0.561 75 T N -3.268 111.254 114.554 -0.053 0.000 2.927 75 T HA 0.412 4.720 4.350 -0.070 0.000 0.286 75 T C 1.006 175.697 174.700 -0.015 0.000 1.040 75 T CA -0.249 61.835 62.100 -0.027 0.000 1.010 75 T CB 2.003 70.854 68.868 -0.028 0.000 1.177 75 T HN 0.021 nan 8.240 nan 0.000 0.546 76 D N 0.228 120.638 120.400 0.016 0.000 2.371 76 D HA -0.046 4.552 4.640 -0.070 0.000 0.221 76 D C 1.481 177.738 176.300 -0.071 0.000 0.986 76 D CA 0.390 54.388 54.000 -0.003 0.000 0.899 76 D CB -0.281 40.543 40.800 0.040 0.000 0.902 76 D HN 0.532 nan 8.370 nan 0.000 0.530 77 L N -0.102 121.066 121.223 -0.091 0.000 2.558 77 L HA 0.223 4.521 4.340 -0.070 0.000 0.225 77 L C 2.464 179.335 176.870 0.002 0.000 1.128 77 L CA 0.360 55.091 54.840 -0.182 0.000 0.868 77 L CB -0.021 41.872 42.059 -0.278 0.000 1.006 77 L HN 0.027 nan 8.230 nan 0.000 0.454 78 A N 0.181 123.012 122.820 0.018 0.000 1.930 78 A HA 0.351 4.629 4.320 -0.070 0.000 0.215 78 A C 1.232 178.862 177.584 0.076 0.000 1.176 78 A CA 0.994 53.092 52.037 0.102 0.000 0.632 78 A CB -0.249 18.768 19.000 0.028 0.000 0.819 78 A HN 0.412 nan 8.150 nan 0.000 0.445 79 G N -1.256 107.545 108.800 0.002 0.000 3.055 79 G HA2 -0.079 3.838 3.960 -0.070 0.000 0.685 79 G HA3 -0.079 3.838 3.960 -0.070 0.000 0.685 79 G C -0.117 174.781 174.900 -0.002 0.000 1.212 79 G CA -0.069 45.027 45.100 -0.007 0.000 0.822 79 G HN 0.140 nan 8.290 nan 0.000 0.610 80 N N -0.516 118.181 118.700 -0.005 0.000 2.290 80 N HA 0.007 4.705 4.740 -0.070 0.000 0.179 80 N C 1.705 177.217 175.510 0.004 0.000 1.016 80 N CA 1.702 54.750 53.050 -0.003 0.000 0.871 80 N CB 0.197 38.681 38.487 -0.005 0.000 0.987 80 N HN 1.032 nan 8.380 nan 0.000 0.431 81 T N -1.710 112.851 114.554 0.012 0.000 2.923 81 T HA 0.327 4.635 4.350 -0.070 0.000 0.281 81 T C 1.003 175.708 174.700 0.009 0.000 0.995 81 T CA -0.654 61.454 62.100 0.012 0.000 0.985 81 T CB 2.032 70.912 68.868 0.020 0.000 1.114 81 T HN -0.060 nan 8.240 nan 0.000 0.548 82 E N -0.188 120.013 120.200 0.001 0.000 2.106 82 E HA -0.087 4.221 4.350 -0.070 0.000 0.192 82 E C 1.912 178.494 176.600 -0.029 0.000 0.984 82 E CA 0.793 57.186 56.400 -0.011 0.000 0.806 82 E CB -0.190 29.503 29.700 -0.012 0.000 0.750 82 E HN 0.668 nan 8.360 nan 0.000 0.458 83 M N 1.071 120.658 119.600 -0.022 0.000 2.117 83 M HA -0.193 4.245 4.480 -0.070 0.000 0.262 83 M C 1.854 178.135 176.300 -0.031 0.000 1.065 83 M CA 1.598 56.865 55.300 -0.054 0.000 1.114 83 M CB 0.163 32.773 32.600 0.017 0.000 1.361 83 M HN -0.027 nan 8.290 nan 0.000 0.408 84 E N -0.422 119.824 120.200 0.077 0.000 2.077 84 E HA -0.261 4.047 4.350 -0.070 0.000 0.193 84 E C 2.055 178.686 176.600 0.051 0.000 0.989 84 E CA 1.590 58.068 56.400 0.130 0.000 0.800 84 E CB -0.155 29.589 29.700 0.074 0.000 0.746 84 E HN 0.659 nan 8.360 nan 0.000 0.452 85 Q N -0.044 119.759 119.800 0.005 0.000 2.135 85 Q HA -0.197 4.101 4.340 -0.070 0.000 0.204 85 Q C 2.386 178.357 176.000 -0.048 0.000 0.981 85 Q CA 1.362 57.162 55.803 -0.006 0.000 0.856 85 Q CB -0.314 28.430 28.738 0.011 0.000 0.902 85 Q HN 0.331 nan 8.270 nan 0.000 0.425 86 C N 0.394 119.630 119.300 -0.105 0.000 2.432 86 C HA -0.173 4.245 4.460 -0.070 0.000 0.277 86 C C 2.479 177.354 174.990 -0.192 0.000 1.249 86 C CA 0.803 59.715 59.018 -0.177 0.000 1.725 86 C CB -0.917 26.661 27.740 -0.270 0.000 2.028 86 C HN 0.552 nan 8.230 nan 0.000 0.477 87 H N -0.249 118.802 119.070 -0.031 0.000 2.387 87 H HA -0.058 4.453 4.556 -0.074 0.000 0.299 87 H C 2.352 177.620 175.328 -0.101 0.000 1.090 87 H CA 1.891 57.922 56.048 -0.028 0.000 1.332 87 H CB -0.705 29.096 29.762 0.064 0.000 1.386 87 H HN 0.416 nan 8.280 nan 0.000 0.516 88 V N 1.445 121.338 119.914 -0.034 0.000 2.261 88 V HA -0.232 3.845 4.120 -0.070 0.000 0.246 88 V C 2.088 177.979 176.094 -0.339 0.000 1.047 88 V CA 2.057 64.213 62.300 -0.239 0.000 1.015 88 V CB -0.362 31.271 31.823 -0.317 0.000 0.642 88 V HN 0.316 nan 8.190 nan 0.000 0.446 89 D N 0.355 120.621 120.400 -0.222 0.000 2.123 89 D HA -0.149 4.449 4.640 -0.070 0.000 0.196 89 D C 2.191 178.403 176.300 -0.147 0.000 0.992 89 D CA 1.758 55.654 54.000 -0.172 0.000 0.833 89 D CB -0.397 40.364 40.800 -0.064 0.000 0.954 89 D HN 0.448 nan 8.370 nan 0.000 0.455 90 A N 0.861 123.609 122.820 -0.119 0.000 1.898 90 A HA -0.126 4.152 4.320 -0.070 0.000 0.216 90 A C 2.215 179.727 177.584 -0.121 0.000 1.181 90 A CA 0.771 52.750 52.037 -0.097 0.000 0.620 90 A CB -0.465 18.489 19.000 -0.076 0.000 0.819 90 A HN 0.116 nan 8.150 nan 0.000 0.442 91 I N -0.000 120.472 120.570 -0.164 0.000 2.226 91 I HA -0.178 3.950 4.170 -0.070 0.000 0.245 91 I C 2.521 178.589 176.117 -0.082 0.000 1.100 91 I CA 1.172 62.366 61.300 -0.177 0.000 1.374 91 I CB -1.236 36.642 38.000 -0.204 0.000 1.057 91 I HN 0.131 nan 8.210 nan 0.000 0.413 92 V N 1.095 120.923 119.914 -0.143 0.000 2.332 92 V HA -0.282 3.796 4.120 -0.070 0.000 0.248 92 V C 2.139 178.268 176.094 0.057 0.000 1.055 92 V CA 1.996 64.252 62.300 -0.074 0.000 1.038 92 V CB -0.627 30.931 31.823 -0.441 0.000 0.651 92 V HN 0.319 nan 8.190 nan 0.000 0.450 93 D N -0.551 119.846 120.400 -0.005 0.000 2.183 93 D HA -0.099 4.499 4.640 -0.070 0.000 0.203 93 D C 2.302 178.645 176.300 0.073 0.000 0.969 93 D CA 1.451 55.476 54.000 0.041 0.000 0.842 93 D CB -0.296 40.508 40.800 0.006 0.000 0.957 93 D HN 0.373 nan 8.370 nan 0.000 0.484 94 T N 0.799 115.376 114.554 0.038 0.000 2.746 94 T HA -0.076 4.231 4.350 -0.070 0.000 0.267 94 T C 2.174 176.948 174.700 0.123 0.000 1.039 94 T CA 0.587 62.714 62.100 0.044 0.000 1.142 94 T CB -0.229 68.618 68.868 -0.035 0.000 0.866 94 T HN 0.114 nan 8.240 nan 0.000 0.444 95 L N 0.604 121.921 121.223 0.157 0.000 2.017 95 L HA -0.119 4.179 4.340 -0.070 0.000 0.208 95 L C 2.548 179.584 176.870 0.276 0.000 1.073 95 L CA 1.501 56.474 54.840 0.222 0.000 0.745 95 L CB -0.438 41.744 42.059 0.205 0.000 0.894 95 L HN 0.209 nan 8.230 nan 0.000 0.432 96 D N -0.410 120.188 120.400 0.330 0.000 2.144 96 D HA -0.196 4.401 4.640 -0.070 0.000 0.200 96 D C 1.743 178.181 176.300 0.229 0.000 0.978 96 D CA 0.952 55.147 54.000 0.324 0.000 0.833 96 D CB 0.095 41.078 40.800 0.305 0.000 0.961 96 D HN 0.178 nan 8.370 nan 0.000 0.470 97 D N -0.656 119.859 120.400 0.192 0.000 2.116 97 D HA -0.191 4.407 4.640 -0.070 0.000 0.193 97 D C 1.709 178.129 176.300 0.200 0.000 0.998 97 D CA 0.690 54.787 54.000 0.161 0.000 0.836 97 D CB -0.429 40.450 40.800 0.131 0.000 0.951 97 D HN 0.260 nan 8.370 nan 0.000 0.449 98 F N 0.879 120.884 119.950 0.092 0.000 2.146 98 F HA -0.117 4.377 4.527 -0.055 0.000 0.298 98 F C 2.132 178.052 175.800 0.200 0.000 1.096 98 F CA 0.968 59.020 58.000 0.087 0.000 1.275 98 F CB -0.174 38.883 39.000 0.096 0.000 1.008 98 F HN -0.173 nan 8.300 nan 0.000 0.480 99 M N -0.397 119.301 119.600 0.163 0.000 2.229 99 M HA -0.126 4.312 4.480 -0.070 0.000 0.264 99 M C 2.191 178.704 176.300 0.355 0.000 1.063 99 M CA 1.174 56.622 55.300 0.246 0.000 1.114 99 M CB -1.739 31.000 32.600 0.230 0.000 1.387 99 M HN 0.053 nan 8.290 nan 0.000 0.420 100 S N -0.295 115.542 115.700 0.229 0.000 2.481 100 S HA -0.076 4.352 4.470 -0.070 0.000 0.231 100 S C 2.062 176.701 174.600 0.065 0.000 0.996 100 S CA 0.514 58.844 58.200 0.216 0.000 0.942 100 S CB -0.428 62.869 63.200 0.161 0.000 0.768 100 S HN 0.499 nan 8.310 nan 0.000 0.520 101 C N 0.870 120.104 119.300 -0.111 0.000 2.432 101 C HA 0.141 4.559 4.460 -0.070 0.000 0.280 101 C C 0.882 175.551 174.990 -0.534 0.000 1.353 101 C CA -0.390 58.443 59.018 -0.309 0.000 1.766 101 C CB -1.340 26.153 27.740 -0.412 0.000 1.924 101 C HN 0.430 nan 8.230 nan 0.000 0.509 102 F N 2.855 122.392 119.950 -0.687 0.000 2.543 102 F HA 0.195 4.680 4.527 -0.070 0.000 0.375 102 F C -1.523 173.713 175.800 -0.939 0.000 1.075 102 F CA -1.802 55.466 58.000 -1.220 0.000 1.225 102 F CB 0.092 37.820 39.000 -2.120 0.000 1.099 102 F HN 0.092 nan 8.300 nan 0.000 0.561 103 P HA 0.015 nan 4.420 nan 0.000 0.238 103 P C -0.035 177.304 177.300 0.066 0.000 1.794 103 P CA -0.093 62.944 63.100 -0.106 0.000 1.088 103 P CB -0.251 31.431 31.700 -0.030 0.000 1.923 104 W N 2.547 123.973 121.300 0.210 0.000 2.425 104 W HA 0.013 4.630 4.660 -0.072 0.000 0.277 104 W C 1.989 178.577 176.519 0.115 0.000 1.231 104 W CA 0.809 58.284 57.345 0.216 0.000 1.248 104 W CB -0.595 28.951 29.460 0.144 0.000 1.117 104 W HN 0.281 nan 8.180 nan 0.000 0.568 105 A N -0.117 122.878 122.820 0.292 0.000 2.465 105 A HA 0.161 4.438 4.320 -0.070 0.000 0.255 105 A C 0.280 177.934 177.584 0.117 0.000 1.274 105 A CA -0.215 51.925 52.037 0.173 0.000 0.920 105 A CB -0.443 18.654 19.000 0.162 0.000 1.033 105 A HN -0.016 nan 8.150 nan 0.000 0.516 106 E N 1.199 121.465 120.200 0.110 0.000 2.493 106 E HA 0.064 4.372 4.350 -0.070 0.000 0.255 106 E C 0.816 177.442 176.600 0.044 0.000 0.999 106 E CA 0.572 57.012 56.400 0.068 0.000 0.934 106 E CB 0.402 30.138 29.700 0.060 0.000 0.940 106 E HN 0.370 nan 8.360 nan 0.000 0.473 107 K N 3.297 123.719 120.400 0.036 0.000 2.076 107 K HA 0.000 4.278 4.320 -0.070 0.000 0.204 107 K C 0.032 176.639 176.600 0.011 0.000 1.051 107 K CA 0.737 57.039 56.287 0.024 0.000 0.949 107 K CB 0.065 32.581 32.500 0.027 0.000 0.726 107 K HN 0.364 nan 8.250 nan 0.000 0.443 108 K N 2.074 122.481 120.400 0.011 0.000 2.336 108 K HA -0.043 4.235 4.320 -0.070 0.000 0.290 108 K C 0.756 177.353 176.600 -0.005 0.000 1.067 108 K CA -0.120 56.170 56.287 0.004 0.000 0.962 108 K CB 0.981 33.485 32.500 0.006 0.000 1.008 108 K HN -0.026 nan 8.250 nan 0.000 0.467 109 Q N 2.944 122.737 119.800 -0.013 0.000 2.079 109 Q HA -0.206 4.092 4.340 -0.070 0.000 0.200 109 Q C 1.365 177.349 176.000 -0.026 0.000 0.974 109 Q CA 2.190 57.977 55.803 -0.028 0.000 0.840 109 Q CB 0.063 28.785 28.738 -0.027 0.000 0.898 109 Q HN 0.748 nan 8.270 nan 0.000 0.430 110 D N -0.929 119.463 120.400 -0.014 0.000 2.117 110 D HA -0.145 4.452 4.640 -0.070 0.000 0.197 110 D C 1.768 178.065 176.300 -0.005 0.000 0.987 110 D CA 1.524 55.519 54.000 -0.009 0.000 0.829 110 D CB -0.677 40.120 40.800 -0.005 0.000 0.961 110 D HN 0.248 nan 8.370 nan 0.000 0.460 111 V N 0.891 120.804 119.914 -0.003 0.000 2.343 111 V HA -0.229 3.848 4.120 -0.070 0.000 0.247 111 V C 2.775 178.877 176.094 0.013 0.000 1.051 111 V CA 1.910 64.211 62.300 0.002 0.000 1.036 111 V CB -0.755 31.070 31.823 0.002 0.000 0.654 111 V HN 0.214 nan 8.190 nan 0.000 0.451 112 K N 0.114 120.520 120.400 0.010 0.000 2.002 112 K HA -0.232 4.046 4.320 -0.070 0.000 0.209 112 K C 2.190 178.817 176.600 0.046 0.000 1.048 112 K CA 1.996 58.301 56.287 0.031 0.000 0.930 112 K CB -0.144 32.324 32.500 -0.052 0.000 0.714 112 K HN 0.555 nan 8.250 nan 0.000 0.438 113 E N 0.130 120.315 120.200 -0.024 0.000 2.110 113 E HA -0.216 4.092 4.350 -0.070 0.000 0.193 113 E C 2.183 178.815 176.600 0.053 0.000 0.988 113 E CA 0.818 57.211 56.400 -0.011 0.000 0.804 113 E CB 0.038 29.723 29.700 -0.025 0.000 0.745 113 E HN 0.297 nan 8.360 nan 0.000 0.458 114 Q N 0.625 120.446 119.800 0.034 0.000 2.050 114 Q HA -0.162 4.136 4.340 -0.070 0.000 0.202 114 Q C 2.097 178.113 176.000 0.026 0.000 0.980 114 Q CA 1.456 57.274 55.803 0.025 0.000 0.840 114 Q CB -0.042 28.698 28.738 0.004 0.000 0.898 114 Q HN 0.355 nan 8.270 nan 0.000 0.424 115 M N -0.732 118.885 119.600 0.028 0.000 2.099 115 M HA -0.147 4.291 4.480 -0.070 0.000 0.262 115 M C 2.059 178.316 176.300 -0.073 0.000 1.067 115 M CA 1.322 56.597 55.300 -0.042 0.000 1.124 115 M CB -0.403 32.159 32.600 -0.063 0.000 1.353 115 M HN 0.083 nan 8.290 nan 0.000 0.410 116 F N 0.913 120.771 119.950 -0.153 0.000 2.095 116 F HA -0.272 4.215 4.527 -0.066 0.000 0.298 116 F C 2.466 178.258 175.800 -0.013 0.000 1.104 116 F CA 1.732 59.679 58.000 -0.088 0.000 1.232 116 F CB -0.928 37.986 39.000 -0.143 0.000 0.987 116 F HN 0.339 nan 8.300 nan 0.000 0.475 117 N N 0.426 119.233 118.700 0.179 0.000 2.120 117 N HA -0.230 4.468 4.740 -0.070 0.000 0.188 117 N C 1.984 177.543 175.510 0.081 0.000 1.024 117 N CA 1.469 54.596 53.050 0.128 0.000 0.852 117 N CB -0.218 38.326 38.487 0.095 0.000 1.003 117 N HN 0.460 nan 8.380 nan 0.000 0.424 118 E N 0.545 120.763 120.200 0.029 0.000 2.051 118 E HA -0.143 4.165 4.350 -0.070 0.000 0.192 118 E C 2.339 178.960 176.600 0.034 0.000 0.991 118 E CA 0.901 57.308 56.400 0.012 0.000 0.799 118 E CB -0.033 29.641 29.700 -0.042 0.000 0.748 118 E HN 0.369 nan 8.360 nan 0.000 0.449 119 L N 0.448 121.626 121.223 -0.075 0.000 2.046 119 L HA -0.203 4.095 4.340 -0.070 0.000 0.208 119 L C 2.559 179.527 176.870 0.164 0.000 1.077 119 L CA 0.894 55.680 54.840 -0.091 0.000 0.747 119 L CB -0.314 41.298 42.059 -0.744 0.000 0.896 119 L HN 0.256 nan 8.230 nan 0.000 0.432 120 L N -0.758 120.578 121.223 0.188 0.000 2.156 120 L HA -0.133 4.165 4.340 -0.070 0.000 0.208 120 L C 2.622 179.590 176.870 0.163 0.000 1.095 120 L CA 1.690 56.692 54.840 0.271 0.000 0.770 120 L CB -0.679 41.550 42.059 0.283 0.000 0.914 120 L HN 0.445 nan 8.230 nan 0.000 0.439 121 T N -4.971 109.658 114.554 0.126 0.000 3.051 121 T HA -0.093 4.215 4.350 -0.070 0.000 0.255 121 T C 1.445 176.185 174.700 0.067 0.000 1.085 121 T CA 0.314 62.469 62.100 0.092 0.000 1.109 121 T CB -0.103 68.823 68.868 0.097 0.000 0.921 121 T HN 0.272 nan 8.240 nan 0.000 0.488 122 Y N 1.657 121.910 120.300 -0.077 0.000 2.447 122 Y HA 0.400 4.914 4.550 -0.060 0.000 0.286 122 Y C 2.136 177.812 175.900 -0.373 0.000 1.153 122 Y CA 0.327 58.324 58.100 -0.172 0.000 1.241 122 Y CB 0.137 38.555 38.460 -0.070 0.000 1.284 122 Y HN 0.007 nan 8.280 nan 0.000 0.520 123 N N 0.528 119.138 118.700 -0.150 0.000 2.207 123 N HA -0.079 4.619 4.740 -0.070 0.000 0.182 123 N C 1.860 177.090 175.510 -0.467 0.000 1.020 123 N CA 1.079 53.978 53.050 -0.252 0.000 0.858 123 N CB -0.217 38.338 38.487 0.114 0.000 0.991 123 N HN 0.419 nan 8.380 nan 0.000 0.427 124 A N 2.482 125.131 122.820 -0.286 0.000 1.865 124 A HA -0.084 4.194 4.320 -0.070 0.000 0.217 124 A C -0.268 177.163 177.584 -0.254 0.000 1.191 124 A CA 1.441 53.287 52.037 -0.319 0.000 0.623 124 A CB -1.570 17.514 19.000 0.141 0.000 0.826 124 A HN 0.180 nan 8.150 nan 0.000 0.444 125 P HA -0.160 nan 4.420 nan 0.000 0.216 125 P C 0.805 178.042 177.300 -0.105 0.000 1.150 125 P CA 1.646 64.674 63.100 -0.120 0.000 0.837 125 P CB -0.311 31.309 31.700 -0.133 0.000 0.786 126 H N -1.537 117.414 119.070 -0.198 0.000 2.353 126 H HA -0.100 4.438 4.556 -0.029 0.000 0.300 126 H C 1.924 177.128 175.328 -0.207 0.000 1.090 126 H CA 0.528 56.453 56.048 -0.205 0.000 1.327 126 H CB -0.564 29.038 29.762 -0.266 0.000 1.383 126 H HN 0.032 nan 8.280 nan 0.000 0.508 127 L N 0.354 121.472 121.223 -0.174 0.000 2.056 127 L HA -0.161 4.137 4.340 -0.070 0.000 0.207 127 L C 1.971 178.720 176.870 -0.201 0.000 1.078 127 L CA 1.388 56.092 54.840 -0.226 0.000 0.749 127 L CB -0.336 41.481 42.059 -0.404 0.000 0.901 127 L HN 0.210 nan 8.230 nan 0.000 0.433 128 M N -0.843 118.634 119.600 -0.203 0.000 2.108 128 M HA -0.233 4.204 4.480 -0.070 0.000 0.261 128 M C 2.271 178.281 176.300 -0.484 0.000 1.066 128 M CA 1.664 56.758 55.300 -0.343 0.000 1.107 128 M CB -1.405 31.005 32.600 -0.316 0.000 1.356 128 M HN 0.420 nan 8.290 nan 0.000 0.406 129 Q N 0.060 119.740 119.800 -0.200 0.000 2.050 129 Q HA -0.190 4.108 4.340 -0.070 0.000 0.202 129 Q C 1.727 177.683 176.000 -0.073 0.000 0.980 129 Q CA 1.449 57.237 55.803 -0.025 0.000 0.840 129 Q CB -0.153 28.628 28.738 0.072 0.000 0.898 129 Q HN 0.491 nan 8.270 nan 0.000 0.424 130 D N 0.487 120.829 120.400 -0.095 0.000 2.144 130 D HA -0.105 4.492 4.640 -0.070 0.000 0.200 130 D C 1.938 178.178 176.300 -0.100 0.000 0.978 130 D CA 0.846 54.795 54.000 -0.085 0.000 0.833 130 D CB -0.092 40.651 40.800 -0.095 0.000 0.961 130 D HN 0.191 nan 8.370 nan 0.000 0.470 131 L N 0.618 121.729 121.223 -0.186 0.000 2.056 131 L HA -0.166 4.131 4.340 -0.070 0.000 0.207 131 L C 2.224 178.977 176.870 -0.196 0.000 1.078 131 L CA 1.044 55.744 54.840 -0.233 0.000 0.749 131 L CB -0.251 41.553 42.059 -0.425 0.000 0.901 131 L HN -0.054 nan 8.230 nan 0.000 0.433 132 D N -0.447 119.810 120.400 -0.239 0.000 2.097 132 D HA -0.168 4.430 4.640 -0.070 0.000 0.195 132 D C 2.038 178.295 176.300 -0.071 0.000 0.989 132 D CA 1.716 55.620 54.000 -0.159 0.000 0.827 132 D CB 0.091 40.844 40.800 -0.078 0.000 0.966 132 D HN 0.163 nan 8.370 nan 0.000 0.456 133 T N -0.586 113.945 114.554 -0.039 0.000 2.746 133 T HA -0.188 4.119 4.350 -0.070 0.000 0.267 133 T C 1.698 176.387 174.700 -0.019 0.000 1.039 133 T CA 1.207 63.294 62.100 -0.021 0.000 1.142 133 T CB -0.608 68.256 68.868 -0.007 0.000 0.866 133 T HN 0.253 nan 8.240 nan 0.000 0.444 134 Y N 1.602 121.827 120.300 -0.125 0.000 2.128 134 Y HA -0.148 4.357 4.550 -0.076 0.000 0.284 134 Y C 2.175 177.993 175.900 -0.136 0.000 1.154 134 Y CA 1.079 59.101 58.100 -0.131 0.000 1.149 134 Y CB -0.588 37.786 38.460 -0.144 0.000 0.976 134 Y HN 0.097 nan 8.280 nan 0.000 0.505 135 L N 0.182 121.352 121.223 -0.089 0.000 2.042 135 L HA 0.061 4.359 4.340 -0.070 0.000 0.210 135 L C 1.734 178.495 176.870 -0.180 0.000 1.076 135 L CA 1.796 56.538 54.840 -0.163 0.000 0.749 135 L CB -1.260 40.714 42.059 -0.143 0.000 0.893 135 L HN 0.588 nan 8.230 nan 0.000 0.432 136 G N -1.391 107.326 108.800 -0.137 0.000 2.566 136 G HA2 -0.344 3.573 3.960 -0.070 0.000 0.280 136 G HA3 -0.344 3.573 3.960 -0.070 0.000 0.280 136 G C 0.748 175.588 174.900 -0.099 0.000 1.225 136 G CA 0.061 45.093 45.100 -0.114 0.000 0.966 136 G HN 0.908 nan 8.290 nan 0.000 0.560 137 G N 0.116 108.860 108.800 -0.092 0.000 3.181 137 G HA2 0.410 4.328 3.960 -0.070 0.000 0.219 137 G HA3 0.410 4.328 3.960 -0.070 0.000 0.219 137 G C 0.834 175.676 174.900 -0.096 0.000 1.182 137 G CA 0.668 45.718 45.100 -0.083 0.000 0.791 137 G HN 0.683 nan 8.290 nan 0.000 0.537 138 R N -0.193 120.239 120.500 -0.112 0.000 2.560 138 R HA 0.300 4.598 4.340 -0.070 0.000 0.270 138 R C 0.677 176.888 176.300 -0.149 0.000 1.074 138 R CA -0.295 55.739 56.100 -0.110 0.000 1.140 138 R CB 1.085 31.320 30.300 -0.108 0.000 1.073 138 R HN 0.171 nan 8.270 nan 0.000 0.527 139 E N 0.382 120.473 120.200 -0.182 0.000 2.170 139 E HA -0.057 4.250 4.350 -0.070 0.000 0.191 139 E C -0.384 175.817 176.600 -0.666 0.000 0.981 139 E CA 0.962 57.098 56.400 -0.440 0.000 0.830 139 E CB 0.304 29.705 29.700 -0.498 0.000 0.775 139 E HN 0.367 nan 8.360 nan 0.000 0.470 140 W N -0.990 120.299 121.300 -0.019 0.000 2.975 140 W HA 0.354 4.971 4.660 -0.073 0.000 0.342 140 W C 0.670 177.162 176.519 -0.045 0.000 1.168 140 W CA -0.798 56.540 57.345 -0.012 0.000 1.141 140 W CB 0.494 29.951 29.460 -0.005 0.000 1.445 140 W HN -0.231 nan 8.180 nan 0.000 0.560 141 L N 1.024 122.389 121.223 0.236 0.000 2.046 141 L HA -0.037 4.261 4.340 -0.070 0.000 0.208 141 L C 0.255 177.190 176.870 0.109 0.000 1.077 141 L CA 1.435 56.359 54.840 0.140 0.000 0.747 141 L CB -0.350 41.802 42.059 0.154 0.000 0.896 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 I N -1.377 119.256 120.570 0.104 0.000 2.545 142 I HA 0.535 4.663 4.170 -0.070 0.000 0.292 142 I C 0.649 176.787 176.117 0.036 0.000 1.040 142 I CA -0.117 61.211 61.300 0.048 0.000 1.068 142 I CB 1.562 39.596 38.000 0.057 0.000 1.251 142 I HN 0.159 nan 8.210 nan 0.000 0.424 143 G N 4.915 113.721 108.800 0.011 0.000 2.564 143 G HA2 -0.307 3.611 3.960 -0.070 0.000 0.273 143 G HA3 -0.307 3.611 3.960 -0.070 0.000 0.273 143 G C 0.535 175.472 174.900 0.061 0.000 1.242 143 G CA 0.485 45.596 45.100 0.018 0.000 0.951 143 G HN 0.867 nan 8.290 nan 0.000 0.564 144 N N 0.440 119.170 118.700 0.050 0.000 2.373 144 N HA 0.193 4.890 4.740 -0.070 0.000 0.181 144 N C 0.924 176.523 175.510 0.149 0.000 1.082 144 N CA 1.505 54.615 53.050 0.099 0.000 0.885 144 N CB 0.230 38.749 38.487 0.054 0.000 0.977 144 N HN 1.625 nan 8.380 nan 0.000 0.462 145 S N -1.306 114.355 115.700 -0.064 0.000 2.671 145 S HA 0.386 4.814 4.470 -0.070 0.000 0.277 145 S C -0.759 173.221 174.600 -1.034 0.000 1.165 145 S CA -0.914 56.983 58.200 -0.505 0.000 0.822 145 S CB 1.754 64.787 63.200 -0.277 0.000 1.150 145 S HN -0.073 nan 8.310 nan 0.000 0.479 146 V N 2.640 121.585 119.914 -1.615 0.000 2.599 146 V HA 0.487 4.565 4.120 -0.070 0.000 0.300 146 V C 0.403 176.073 176.094 -0.707 0.000 1.034 146 V CA 1.228 62.710 62.300 -1.363 0.000 1.115 146 V CB 0.327 31.350 31.823 -1.333 0.000 0.934 146 V HN 1.280 nan 8.190 nan 0.000 0.485 147 T N 4.687 118.938 114.554 -0.506 0.000 2.910 147 T HA 0.400 4.708 4.350 -0.070 0.000 0.287 147 T C 0.833 175.228 174.700 -0.509 0.000 1.050 147 T CA -0.212 61.643 62.100 -0.408 0.000 1.011 147 T CB 1.382 70.096 68.868 -0.257 0.000 1.195 147 T HN 0.867 nan 8.240 nan 0.000 0.540 148 W N 0.162 121.129 121.300 -0.556 0.000 2.611 148 W HA 0.210 4.832 4.660 -0.064 0.000 0.251 148 W C 1.471 177.907 176.519 -0.139 0.000 1.265 148 W CA 0.412 57.457 57.345 -0.500 0.000 1.295 148 W CB -1.637 27.622 29.460 -0.336 0.000 1.129 148 W HN 0.800 nan 8.180 nan 0.000 0.630 149 A N 1.881 124.420 122.820 -0.467 0.000 1.933 149 A HA -0.219 4.059 4.320 -0.070 0.000 0.218 149 A C 1.857 179.495 177.584 0.090 0.000 1.175 149 A CA 1.988 53.872 52.037 -0.255 0.000 0.628 149 A CB -0.833 17.998 19.000 -0.282 0.000 0.814 149 A HN 0.172 nan 8.150 nan 0.000 0.444 150 D N -0.533 119.932 120.400 0.109 0.000 2.117 150 D HA -0.126 4.471 4.640 -0.070 0.000 0.197 150 D C 1.677 178.295 176.300 0.529 0.000 0.987 150 D CA 1.030 55.242 54.000 0.354 0.000 0.829 150 D CB -0.396 40.641 40.800 0.394 0.000 0.961 150 D HN 0.390 nan 8.370 nan 0.000 0.460 151 F N 0.604 120.707 119.950 0.256 0.000 2.095 151 F HA -0.205 4.279 4.527 -0.071 0.000 0.298 151 F C 2.436 178.351 175.800 0.192 0.000 1.104 151 F CA 0.428 58.592 58.000 0.273 0.000 1.232 151 F CB -1.442 37.725 39.000 0.279 0.000 0.987 151 F HN 0.017 nan 8.300 nan 0.000 0.475 152 Y N -0.350 120.106 120.300 0.260 0.000 2.293 152 Y HA -0.236 4.270 4.550 -0.073 0.000 0.291 152 Y C 2.491 178.478 175.900 0.146 0.000 1.137 152 Y CA 1.075 59.249 58.100 0.124 0.000 1.202 152 Y CB -0.802 37.710 38.460 0.087 0.000 0.990 152 Y HN 0.267 nan 8.280 nan 0.000 0.537 153 W N 1.116 122.472 121.300 0.095 0.000 2.333 153 W HA -0.238 4.383 4.660 -0.065 0.000 0.316 153 W C 2.001 178.540 176.519 0.033 0.000 1.215 153 W CA 2.051 59.415 57.345 0.031 0.000 1.278 153 W CB -0.390 29.117 29.460 0.078 0.000 1.154 153 W HN 0.115 nan 8.180 nan 0.000 0.486 154 E N 1.099 121.167 120.200 -0.220 0.000 2.077 154 E HA -0.232 4.076 4.350 -0.070 0.000 0.193 154 E C 2.162 178.589 176.600 -0.289 0.000 0.989 154 E CA 1.843 58.052 56.400 -0.318 0.000 0.800 154 E CB -0.633 29.121 29.700 0.090 0.000 0.746 154 E HN 0.439 nan 8.360 nan 0.000 0.452 155 I N 0.205 120.636 120.570 -0.232 0.000 2.142 155 I HA -0.350 3.778 4.170 -0.070 0.000 0.240 155 I C 2.773 178.708 176.117 -0.302 0.000 1.078 155 I CA 1.043 62.179 61.300 -0.273 0.000 1.343 155 I CB -0.352 37.453 38.000 -0.325 0.000 1.046 155 I HN 0.208 nan 8.210 nan 0.000 0.405 156 C N 0.518 119.572 119.300 -0.409 0.000 2.432 156 C HA -0.158 4.259 4.460 -0.070 0.000 0.277 156 C C 3.315 178.150 174.990 -0.259 0.000 1.249 156 C CA 1.470 60.289 59.018 -0.331 0.000 1.725 156 C CB -1.197 26.343 27.740 -0.333 0.000 2.028 156 C HN 0.662 nan 8.230 nan 0.000 0.477 157 S N 0.120 115.534 115.700 -0.477 0.000 2.423 157 S HA -0.164 4.264 4.470 -0.070 0.000 0.231 157 S C 1.524 175.956 174.600 -0.281 0.000 1.014 157 S CA 2.004 59.906 58.200 -0.498 0.000 0.965 157 S CB -0.968 61.530 63.200 -1.170 0.000 0.785 157 S HN 0.619 nan 8.310 nan 0.000 0.495 158 T N 2.297 116.699 114.554 -0.253 0.000 2.684 158 T HA -0.099 4.208 4.350 -0.070 0.000 0.267 158 T C 1.945 176.597 174.700 -0.080 0.000 1.036 158 T CA 2.099 64.118 62.100 -0.135 0.000 1.148 158 T CB -0.959 67.852 68.868 -0.095 0.000 0.863 158 T HN 0.583 nan 8.240 nan 0.000 0.436 159 T N 2.137 116.656 114.554 -0.059 0.000 2.777 159 T HA 0.100 4.408 4.350 -0.070 0.000 0.266 159 T C 2.001 176.787 174.700 0.145 0.000 1.040 159 T CA 0.730 62.852 62.100 0.037 0.000 1.141 159 T CB -0.390 68.515 68.868 0.060 0.000 0.868 159 T HN 0.240 nan 8.240 nan 0.000 0.444 160 L N 0.575 121.860 121.223 0.103 0.000 2.042 160 L HA -0.069 4.229 4.340 -0.070 0.000 0.210 160 L C 2.400 179.369 176.870 0.164 0.000 1.076 160 L CA 1.181 56.128 54.840 0.178 0.000 0.749 160 L CB -0.626 41.528 42.059 0.158 0.000 0.893 160 L HN 0.258 nan 8.230 nan 0.000 0.432 161 L N -1.012 120.243 121.223 0.054 0.000 2.265 161 L HA -0.174 4.123 4.340 -0.070 0.000 0.215 161 L C 2.423 179.281 176.870 -0.019 0.000 1.117 161 L CA 0.442 55.297 54.840 0.026 0.000 0.782 161 L CB -0.380 41.672 42.059 -0.013 0.000 0.914 161 L HN 0.080 nan 8.230 nan 0.000 0.441 162 V N -0.738 119.117 119.914 -0.098 0.000 2.407 162 V HA -0.267 3.811 4.120 -0.070 0.000 0.248 162 V C 1.934 177.809 176.094 -0.364 0.000 1.055 162 V CA 1.942 64.061 62.300 -0.302 0.000 1.049 162 V CB -0.460 31.046 31.823 -0.529 0.000 0.662 162 V HN 0.316 nan 8.190 nan 0.000 0.455 163 F N -0.459 119.524 119.950 0.055 0.000 2.656 163 F HA 0.260 4.744 4.527 -0.070 0.000 0.291 163 F C 1.353 177.207 175.800 0.089 0.000 1.122 163 F CA 0.416 58.465 58.000 0.082 0.000 1.427 163 F CB 0.374 39.456 39.000 0.138 0.000 1.125 163 F HN -0.043 nan 8.300 nan 0.000 0.583 164 K N 0.774 121.316 120.400 0.237 0.000 2.752 164 K HA 0.269 4.547 4.320 -0.070 0.000 0.199 164 K C -2.472 174.196 176.600 0.114 0.000 1.069 164 K CA -1.603 54.788 56.287 0.174 0.000 1.033 164 K CB 1.090 33.711 32.500 0.202 0.000 1.229 164 K HN -0.205 nan 8.250 nan 0.000 0.572 165 P HA -0.149 nan 4.420 nan 0.000 0.222 165 P C 0.238 177.574 177.300 0.059 0.000 1.147 165 P CA 1.052 64.181 63.100 0.048 0.000 0.790 165 P CB 0.162 31.878 31.700 0.027 0.000 0.780 166 D N -1.272 119.170 120.400 0.070 0.000 2.325 166 D HA -0.030 4.568 4.640 -0.070 0.000 0.225 166 D C 1.574 177.930 176.300 0.092 0.000 1.096 166 D CA -0.205 53.837 54.000 0.069 0.000 0.844 166 D CB -0.952 39.881 40.800 0.056 0.000 0.925 166 D HN 0.004 nan 8.370 nan 0.000 0.513 167 L N 0.018 121.310 121.223 0.116 0.000 2.051 167 L HA -0.091 4.206 4.340 -0.070 0.000 0.214 167 L C 1.532 178.527 176.870 0.209 0.000 1.076 167 L CA 1.746 56.678 54.840 0.154 0.000 0.758 167 L CB -0.170 41.986 42.059 0.162 0.000 0.890 167 L HN 0.179 nan 8.230 nan 0.000 0.433 168 L N -1.108 120.231 121.223 0.194 0.000 2.818 168 L HA 0.132 4.430 4.340 -0.070 0.000 0.243 168 L C 1.241 178.201 176.870 0.150 0.000 1.185 168 L CA -0.355 54.638 54.840 0.256 0.000 0.988 168 L CB -0.321 41.889 42.059 0.251 0.000 1.292 168 L HN 0.084 nan 8.230 nan 0.000 0.519 169 D N 1.116 121.565 120.400 0.081 0.000 2.158 169 D HA -0.188 4.410 4.640 -0.070 0.000 0.197 169 D C 1.171 177.447 176.300 -0.040 0.000 0.995 169 D CA 1.500 55.514 54.000 0.023 0.000 0.846 169 D CB -0.035 40.773 40.800 0.014 0.000 0.941 169 D HN 0.427 nan 8.370 nan 0.000 0.456 170 N N -0.507 118.102 118.700 -0.151 0.000 2.251 170 N HA 0.009 4.707 4.740 -0.070 0.000 0.217 170 N C -0.303 174.927 175.510 -0.467 0.000 1.124 170 N CA -0.040 52.827 53.050 -0.306 0.000 0.843 170 N CB 0.500 38.764 38.487 -0.373 0.000 1.024 170 N HN 0.145 nan 8.380 nan 0.000 0.501 171 H N -0.241 118.850 119.070 0.034 0.000 2.439 171 H HA 0.160 4.672 4.556 -0.073 0.000 0.230 171 H C -1.832 173.522 175.328 0.044 0.000 1.420 171 H CA -1.507 54.560 56.048 0.033 0.000 1.305 171 H CB 0.916 30.709 29.762 0.052 0.000 1.667 171 H HN 0.199 nan 8.280 nan 0.000 0.515 172 P HA -0.127 nan 4.420 nan 0.000 0.218 172 P C 1.513 178.856 177.300 0.071 0.000 1.149 172 P CA 0.907 64.051 63.100 0.075 0.000 0.817 172 P CB 0.469 32.189 31.700 0.033 0.000 0.785 173 R N -0.513 120.020 120.500 0.055 0.000 2.120 173 R HA -0.001 4.296 4.340 -0.070 0.000 0.234 173 R C 2.534 178.848 176.300 0.023 0.000 1.123 173 R CA 0.939 57.048 56.100 0.015 0.000 0.975 173 R CB -0.751 29.539 30.300 -0.017 0.000 0.866 173 R HN 0.270 nan 8.270 nan 0.000 0.446 174 L N -0.041 121.221 121.223 0.065 0.000 2.131 174 L HA -0.100 4.198 4.340 -0.070 0.000 0.206 174 L C 2.289 179.363 176.870 0.340 0.000 1.087 174 L CA 0.659 55.569 54.840 0.116 0.000 0.767 174 L CB -0.267 41.833 42.059 0.068 0.000 0.917 174 L HN 0.008 nan 8.230 nan 0.000 0.441 175 V N -0.472 119.591 119.914 0.248 0.000 2.343 175 V HA -0.275 3.803 4.120 -0.070 0.000 0.247 175 V C 2.551 178.738 176.094 0.155 0.000 1.051 175 V CA 2.288 64.710 62.300 0.202 0.000 1.036 175 V CB -0.712 31.193 31.823 0.137 0.000 0.654 175 V HN 0.458 nan 8.190 nan 0.000 0.451 176 T N 0.406 115.022 114.554 0.103 0.000 2.788 176 T HA -0.182 4.126 4.350 -0.070 0.000 0.268 176 T C 1.866 176.598 174.700 0.053 0.000 1.044 176 T CA 1.719 63.849 62.100 0.050 0.000 1.139 176 T CB -0.309 68.558 68.868 -0.001 0.000 0.867 176 T HN 0.278 nan 8.240 nan 0.000 0.454 177 L N 1.287 122.571 121.223 0.102 0.000 2.056 177 L HA 0.034 4.332 4.340 -0.070 0.000 0.207 177 L C 2.427 179.478 176.870 0.301 0.000 1.078 177 L CA 1.637 56.567 54.840 0.149 0.000 0.749 177 L CB -0.527 41.632 42.059 0.167 0.000 0.901 177 L HN 0.072 nan 8.230 nan 0.000 0.433 178 R N -0.320 120.407 120.500 0.378 0.000 2.096 178 R HA -0.206 4.092 4.340 -0.070 0.000 0.240 178 R C 2.252 178.656 176.300 0.173 0.000 1.139 178 R CA 2.030 58.274 56.100 0.240 0.000 0.952 178 R CB -0.381 29.994 30.300 0.126 0.000 0.854 178 R HN 0.387 nan 8.270 nan 0.000 0.436 179 K N 0.453 120.934 120.400 0.135 0.000 2.148 179 K HA -0.112 4.165 4.320 -0.070 0.000 0.204 179 K C 2.020 178.687 176.600 0.112 0.000 1.050 179 K CA 1.097 57.444 56.287 0.099 0.000 0.942 179 K CB 0.014 32.554 32.500 0.068 0.000 0.724 179 K HN 0.131 nan 8.250 nan 0.000 0.446 180 K N 0.572 121.035 120.400 0.106 0.000 2.026 180 K HA -0.102 4.176 4.320 -0.070 0.000 0.208 180 K C 2.062 178.853 176.600 0.318 0.000 1.048 180 K CA 1.147 57.504 56.287 0.117 0.000 0.929 180 K CB -0.077 32.336 32.500 -0.146 0.000 0.713 180 K HN -0.078 nan 8.250 nan 0.000 0.439 181 V N 1.669 121.817 119.914 0.391 0.000 2.287 181 V HA -0.289 3.789 4.120 -0.070 0.000 0.248 181 V C 2.140 178.389 176.094 0.258 0.000 1.053 181 V CA 1.775 64.344 62.300 0.447 0.000 1.027 181 V CB -0.490 31.622 31.823 0.481 0.000 0.646 181 V HN 0.367 nan 8.190 nan 0.000 0.447 182 Q N -0.321 119.589 119.800 0.183 0.000 2.226 182 Q HA -0.103 4.195 4.340 -0.070 0.000 0.204 182 Q C 2.201 178.258 176.000 0.094 0.000 0.975 182 Q CA 1.500 57.363 55.803 0.099 0.000 0.866 182 Q CB -0.340 28.445 28.738 0.079 0.000 0.915 182 Q HN 0.691 nan 8.270 nan 0.000 0.440 183 A N 0.489 123.390 122.820 0.134 0.000 2.167 183 A HA 0.045 4.323 4.320 -0.070 0.000 0.214 183 A C 0.874 178.549 177.584 0.151 0.000 1.151 183 A CA -0.044 52.068 52.037 0.124 0.000 0.735 183 A CB -0.148 18.926 19.000 0.124 0.000 0.802 183 A HN 0.227 nan 8.150 nan 0.000 0.467 184 I N 0.972 121.662 120.570 0.201 0.000 2.662 184 I HA 0.022 4.150 4.170 -0.070 0.000 0.285 184 I C -1.423 174.780 176.117 0.143 0.000 1.161 184 I CA -1.359 60.075 61.300 0.224 0.000 1.415 184 I CB 0.893 39.089 38.000 0.327 0.000 1.385 184 I HN 0.079 nan 8.210 nan 0.000 0.552 185 P HA -0.285 nan 4.420 nan 0.000 0.215 185 P C 1.398 178.734 177.300 0.060 0.000 1.163 185 P CA 1.760 64.904 63.100 0.072 0.000 0.894 185 P CB 0.211 31.945 31.700 0.056 0.000 0.791 186 A N -1.111 121.748 122.820 0.064 0.000 1.969 186 A HA -0.128 4.149 4.320 -0.070 0.000 0.218 186 A C 2.303 179.922 177.584 0.058 0.000 1.169 186 A CA 1.657 53.727 52.037 0.056 0.000 0.635 186 A CB -1.564 17.449 19.000 0.021 0.000 0.810 186 A HN 0.052 nan 8.150 nan 0.000 0.445 187 V N -0.265 119.662 119.914 0.023 0.000 2.323 187 V HA -0.178 3.899 4.120 -0.070 0.000 0.244 187 V C 3.047 179.097 176.094 -0.073 0.000 1.041 187 V CA 1.702 63.919 62.300 -0.137 0.000 1.025 187 V CB -1.247 30.421 31.823 -0.259 0.000 0.656 187 V HN 0.585 nan 8.190 nan 0.000 0.451 188 A N 0.680 123.493 122.820 -0.012 0.000 1.908 188 A HA -0.327 3.950 4.320 -0.070 0.000 0.218 188 A C 2.065 179.647 177.584 -0.004 0.000 1.181 188 A CA 2.544 54.577 52.037 -0.006 0.000 0.627 188 A CB -0.921 18.092 19.000 0.022 0.000 0.818 188 A HN 0.625 nan 8.150 nan 0.000 0.445 189 N N -1.132 117.587 118.700 0.032 0.000 2.120 189 N HA -0.194 4.503 4.740 -0.070 0.000 0.188 189 N C 1.651 177.207 175.510 0.076 0.000 1.024 189 N CA 1.848 54.927 53.050 0.048 0.000 0.852 189 N CB -0.398 38.132 38.487 0.072 0.000 1.003 189 N HN 0.730 nan 8.380 nan 0.000 0.424 190 W N 0.938 122.189 121.300 -0.082 0.000 2.358 190 W HA -0.122 4.495 4.660 -0.072 0.000 0.303 190 W C 1.487 177.962 176.519 -0.074 0.000 1.208 190 W CA 0.869 58.168 57.345 -0.078 0.000 1.274 190 W CB -0.306 29.070 29.460 -0.140 0.000 1.138 190 W HN 0.089 nan 8.180 nan 0.000 0.515 191 I N 1.709 122.107 120.570 -0.287 0.000 2.286 191 I HA -0.358 3.769 4.170 -0.070 0.000 0.248 191 I C 2.527 178.471 176.117 -0.290 0.000 1.115 191 I CA 2.027 63.123 61.300 -0.340 0.000 1.392 191 I CB -0.506 37.401 38.000 -0.155 0.000 1.065 191 I HN 0.004 nan 8.210 nan 0.000 0.418 192 K N 1.074 121.358 120.400 -0.194 0.000 2.228 192 K HA -0.077 4.201 4.320 -0.070 0.000 0.202 192 K C 2.073 178.562 176.600 -0.185 0.000 1.051 192 K CA 1.012 57.209 56.287 -0.149 0.000 0.960 192 K CB -0.088 32.364 32.500 -0.081 0.000 0.743 192 K HN 0.201 nan 8.250 nan 0.000 0.458 193 R N 1.100 121.452 120.500 -0.246 0.000 2.237 193 R HA 0.095 4.393 4.340 -0.070 0.000 0.195 193 R C 0.503 176.570 176.300 -0.388 0.000 0.956 193 R CA -0.083 55.879 56.100 -0.229 0.000 1.029 193 R CB 0.133 30.374 30.300 -0.098 0.000 0.972 193 R HN 0.281 nan 8.270 nan 0.000 0.493 194 R N 2.219 122.264 120.500 -0.757 0.000 2.694 194 R HA 0.171 4.468 4.340 -0.070 0.000 0.268 194 R C -2.477 173.596 176.300 -0.377 0.000 1.061 194 R CA -1.588 53.983 56.100 -0.883 0.000 1.133 194 R CB -0.482 28.983 30.300 -1.391 0.000 1.020 194 R HN -0.254 nan 8.270 nan 0.000 0.475 195 P HA -0.039 nan 4.420 nan 0.000 0.265 195 P C -0.941 176.301 177.300 -0.096 0.000 1.193 195 P CA 0.234 63.274 63.100 -0.100 0.000 0.765 195 P CB 0.514 32.202 31.700 -0.022 0.000 0.823 196 Q N 2.155 121.906 119.800 -0.081 0.000 2.361 196 Q HA 0.272 4.569 4.340 -0.070 0.000 0.250 196 Q C 0.315 176.287 176.000 -0.046 0.000 1.023 196 Q CA 0.197 55.958 55.803 -0.071 0.000 0.915 196 Q CB 0.412 29.108 28.738 -0.070 0.000 1.238 196 Q HN 0.503 nan 8.270 nan 0.000 0.451 197 T N -1.931 112.601 114.554 -0.036 0.000 2.916 197 T HA 0.395 4.702 4.350 -0.070 0.000 0.292 197 T C 0.873 175.551 174.700 -0.036 0.000 1.055 197 T CA -0.945 61.139 62.100 -0.026 0.000 1.009 197 T CB 2.303 71.170 68.868 -0.001 0.000 1.118 197 T HN 0.434 nan 8.240 nan 0.000 0.497 198 K N 0.175 120.551 120.400 -0.041 0.000 2.025 198 K HA 0.123 4.401 4.320 -0.070 0.000 0.207 198 K C 0.444 177.013 176.600 -0.052 0.000 1.049 198 K CA 0.896 57.145 56.287 -0.063 0.000 0.933 198 K CB -0.142 32.318 32.500 -0.065 0.000 0.714 198 K HN 0.603 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.212 121.223 -0.018 0.000 2.949 199 L HA 0.000 4.298 4.340 -0.070 0.000 0.249 199 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 199 L CB 0.000 42.061 42.059 0.003 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502