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 3p83_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDVIMTGEL LKTVTRAIVA LVSEARIHFL EKGLHSRAVD PANVAMVIVD DATA SEQUENCE IPKDSFEVYN IDEEKTIGVD MDRIFDISKS ISTKDLVELI VEDESTLKVK DATA SEQUENCE FGSVEYKVAL IDPSAIRKEP RIPELELPAK IVMDAGEFKK AIAAADKISD DATA SEQUENCE QVIFRSDKEG FRIEAKGDVD SIVFHMTETE LIEFNGGEAR SMFSVDYLKE DATA SEQUENCE FCKVAGSGDL LTIHLGTNYP VRLVFELVGG RAKVEYILAP RIES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.116 0.000 1.302 2 I N 1.636 122.054 120.570 -0.253 0.000 2.418 2 I HA 0.440 4.610 4.170 -0.001 0.000 0.287 2 I C -1.432 174.494 176.117 -0.319 0.000 1.008 2 I CA -0.411 60.653 61.300 -0.394 0.000 1.104 2 I CB 1.794 39.407 38.000 -0.645 0.000 1.264 2 I HN 0.114 nan 8.210 nan 0.000 0.438 3 D N 6.567 126.785 120.400 -0.303 0.000 2.386 3 D HA 0.432 5.072 4.640 -0.001 0.000 0.247 3 D C -1.151 175.036 176.300 -0.189 0.000 1.336 3 D CA -0.269 53.614 54.000 -0.195 0.000 0.976 3 D CB 1.518 42.244 40.800 -0.123 0.000 1.257 3 D HN 0.305 nan 8.370 nan 0.000 0.570 4 V N 0.807 120.640 119.914 -0.135 0.000 2.864 4 V HA 0.746 4.866 4.120 -0.001 0.000 0.314 4 V C -0.365 175.810 176.094 0.134 0.000 1.073 4 V CA -0.765 61.513 62.300 -0.036 0.000 0.956 4 V CB 1.994 33.751 31.823 -0.110 0.000 1.023 4 V HN 0.422 nan 8.190 nan 0.000 0.435 5 I N 5.245 125.960 120.570 0.241 0.000 2.478 5 I HA 0.583 4.753 4.170 -0.001 0.000 0.287 5 I C -0.146 176.173 176.117 0.336 0.000 1.042 5 I CA -0.472 60.971 61.300 0.239 0.000 1.067 5 I CB 1.839 39.934 38.000 0.157 0.000 1.233 5 I HN 0.863 nan 8.210 nan 0.000 0.431 6 M N 3.412 123.175 119.600 0.271 0.000 2.691 6 M HA 0.630 5.109 4.480 -0.001 0.000 0.293 6 M C -0.274 176.069 176.300 0.072 0.000 1.259 6 M CA -0.628 54.767 55.300 0.159 0.000 0.827 6 M CB 2.130 34.800 32.600 0.116 0.000 1.753 6 M HN 0.480 nan 8.290 nan 0.000 0.465 7 T N -1.364 113.193 114.554 0.004 0.000 2.828 7 T HA 0.419 4.768 4.350 -0.001 0.000 0.290 7 T C 1.128 175.813 174.700 -0.025 0.000 1.019 7 T CA -0.024 62.072 62.100 -0.006 0.000 1.031 7 T CB 1.001 69.855 68.868 -0.024 0.000 1.001 7 T HN 0.855 nan 8.240 nan 0.000 0.531 8 G N -0.117 108.659 108.800 -0.040 0.000 2.421 8 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 8 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 8 G C 1.247 176.103 174.900 -0.074 0.000 1.171 8 G CA 0.952 46.004 45.100 -0.081 0.000 0.775 8 G HN 0.948 nan 8.290 nan 0.000 0.543 9 E N -0.504 119.661 120.200 -0.058 0.000 2.070 9 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 9 E C 2.441 179.008 176.600 -0.054 0.000 1.004 9 E CA 0.921 57.291 56.400 -0.051 0.000 0.805 9 E CB -0.174 29.500 29.700 -0.043 0.000 0.744 9 E HN 0.260 nan 8.360 nan 0.000 0.451 10 L N 0.544 121.725 121.223 -0.070 0.000 2.017 10 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 10 L C 2.424 179.254 176.870 -0.067 0.000 1.073 10 L CA 1.397 56.179 54.840 -0.097 0.000 0.745 10 L CB -1.017 40.943 42.059 -0.165 0.000 0.894 10 L HN 0.312 nan 8.230 nan 0.000 0.432 11 L N -0.551 120.648 121.223 -0.040 0.000 2.056 11 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 11 L C 2.398 179.268 176.870 -0.001 0.000 1.078 11 L CA 1.702 56.541 54.840 -0.003 0.000 0.749 11 L CB -0.547 41.518 42.059 0.010 0.000 0.901 11 L HN 0.160 nan 8.230 nan 0.000 0.433 12 K N -1.263 119.120 120.400 -0.028 0.000 2.209 12 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 12 K C 1.851 178.481 176.600 0.049 0.000 1.048 12 K CA 1.671 57.953 56.287 -0.008 0.000 0.940 12 K CB -0.299 32.166 32.500 -0.057 0.000 0.729 12 K HN 0.387 nan 8.250 nan 0.000 0.451 13 T N 0.612 115.172 114.554 0.011 0.000 2.668 13 T HA -0.127 4.223 4.350 -0.001 0.000 0.262 13 T C 1.875 176.578 174.700 0.006 0.000 1.045 13 T CA 1.313 63.415 62.100 0.004 0.000 1.152 13 T CB -0.328 68.523 68.868 -0.029 0.000 0.864 13 T HN 0.078 nan 8.240 nan 0.000 0.419 14 V N 2.169 122.079 119.914 -0.007 0.000 2.287 14 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 14 V C 2.800 178.903 176.094 0.014 0.000 1.053 14 V CA 2.862 65.152 62.300 -0.016 0.000 1.027 14 V CB -1.148 30.664 31.823 -0.017 0.000 0.646 14 V HN 0.847 nan 8.190 nan 0.000 0.447 15 T N -0.928 113.670 114.554 0.074 0.000 2.737 15 T HA -0.259 4.090 4.350 -0.001 0.000 0.265 15 T C 1.980 176.747 174.700 0.111 0.000 1.038 15 T CA 1.636 63.817 62.100 0.135 0.000 1.144 15 T CB -0.600 68.405 68.868 0.228 0.000 0.866 15 T HN 0.497 nan 8.240 nan 0.000 0.434 16 R N 2.295 122.892 120.500 0.161 0.000 2.073 16 R HA 0.168 4.507 4.340 -0.001 0.000 0.234 16 R C 2.633 178.908 176.300 -0.042 0.000 1.134 16 R CA 1.858 57.962 56.100 0.007 0.000 0.952 16 R CB -1.295 29.114 30.300 0.183 0.000 0.850 16 R HN 0.473 nan 8.270 nan 0.000 0.433 17 A N 0.519 123.350 122.820 0.018 0.000 1.892 17 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 17 A C 2.339 179.952 177.584 0.049 0.000 1.188 17 A CA 1.974 54.041 52.037 0.049 0.000 0.631 17 A CB -0.670 18.279 19.000 -0.085 0.000 0.822 17 A HN 0.418 nan 8.150 nan 0.000 0.447 18 I N -0.638 119.921 120.570 -0.019 0.000 2.233 18 I HA -0.158 4.012 4.170 -0.001 0.000 0.243 18 I C 2.241 178.351 176.117 -0.011 0.000 1.093 18 I CA 0.906 62.196 61.300 -0.017 0.000 1.380 18 I CB -0.325 37.656 38.000 -0.031 0.000 1.067 18 I HN 0.129 nan 8.210 nan 0.000 0.413 19 V N 1.458 121.320 119.914 -0.086 0.000 2.546 19 V HA -0.326 3.794 4.120 -0.001 0.000 0.254 19 V C 2.701 178.712 176.094 -0.139 0.000 1.076 19 V CA 1.778 63.978 62.300 -0.167 0.000 1.087 19 V CB -1.260 30.321 31.823 -0.404 0.000 0.674 19 V HN 0.512 nan 8.190 nan 0.000 0.470 20 A N -0.471 122.306 122.820 -0.071 0.000 1.978 20 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 20 A C 2.145 179.766 177.584 0.061 0.000 1.170 20 A CA 1.998 54.036 52.037 0.001 0.000 0.636 20 A CB -0.244 18.834 19.000 0.129 0.000 0.810 20 A HN 0.574 nan 8.150 nan 0.000 0.448 21 L N -1.814 119.474 121.223 0.109 0.000 2.624 21 L HA 0.225 4.564 4.340 -0.001 0.000 0.222 21 L C 0.383 177.300 176.870 0.078 0.000 1.046 21 L CA 0.251 55.174 54.840 0.137 0.000 0.872 21 L CB 0.329 42.523 42.059 0.225 0.000 1.190 21 L HN 0.263 nan 8.230 nan 0.000 0.487 22 V N -4.855 115.088 119.914 0.049 0.000 3.074 22 V HA 0.502 4.622 4.120 -0.001 0.000 0.314 22 V C 0.544 176.646 176.094 0.014 0.000 1.117 22 V CA -0.296 62.025 62.300 0.034 0.000 1.014 22 V CB 1.922 33.768 31.823 0.038 0.000 1.057 22 V HN -0.017 nan 8.190 nan 0.000 0.438 23 S N 0.638 116.349 115.700 0.019 0.000 2.468 23 S HA 0.287 4.756 4.470 -0.001 0.000 0.226 23 S C 0.547 175.165 174.600 0.030 0.000 1.051 23 S CA 0.475 58.687 58.200 0.020 0.000 0.943 23 S CB -0.152 63.062 63.200 0.023 0.000 0.810 23 S HN 0.898 nan 8.310 nan 0.000 0.509 24 E N 0.184 120.402 120.200 0.030 0.000 2.244 24 E HA 0.755 5.105 4.350 -0.001 0.000 0.266 24 E C -0.990 175.624 176.600 0.024 0.000 0.914 24 E CA -0.864 55.555 56.400 0.031 0.000 0.794 24 E CB 2.048 31.767 29.700 0.031 0.000 1.210 24 E HN 0.319 nan 8.360 nan 0.000 0.414 25 A N 1.747 124.578 122.820 0.018 0.000 2.612 25 A HA 0.567 4.887 4.320 -0.001 0.000 0.293 25 A C -1.225 176.346 177.584 -0.020 0.000 1.075 25 A CA -0.834 51.204 52.037 0.001 0.000 0.680 25 A CB 1.413 20.409 19.000 -0.007 0.000 1.279 25 A HN 0.537 nan 8.150 nan 0.000 0.411 26 R N 0.569 121.037 120.500 -0.053 0.000 2.254 26 R HA 0.565 4.904 4.340 -0.001 0.000 0.318 26 R C -1.021 175.126 176.300 -0.255 0.000 1.031 26 R CA -0.114 55.895 56.100 -0.150 0.000 0.905 26 R CB 0.920 31.116 30.300 -0.174 0.000 1.050 26 R HN 0.602 nan 8.270 nan 0.000 0.456 27 I N 4.053 124.483 120.570 -0.232 0.000 2.339 27 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 27 I C -0.023 175.929 176.117 -0.276 0.000 0.994 27 I CA -0.676 60.496 61.300 -0.213 0.000 1.191 27 I CB 1.120 39.081 38.000 -0.064 0.000 1.343 27 I HN 0.416 nan 8.210 nan 0.000 0.458 28 H N 6.684 125.733 119.070 -0.035 0.000 2.488 28 H HA 0.312 4.868 4.556 -0.001 0.000 0.322 28 H C -1.060 174.206 175.328 -0.103 0.000 1.078 28 H CA -0.430 55.645 56.048 0.045 0.000 1.260 28 H CB 1.249 31.082 29.762 0.120 0.000 1.425 28 H HN 0.353 nan 8.280 nan 0.000 0.471 29 F N 4.165 124.237 119.950 0.203 0.000 2.303 29 F HA 0.246 4.773 4.527 -0.001 0.000 0.368 29 F C 0.340 176.252 175.800 0.187 0.000 1.105 29 F CA -0.396 57.711 58.000 0.177 0.000 1.153 29 F CB 0.373 39.381 39.000 0.014 0.000 1.362 29 F HN 0.210 nan 8.300 nan 0.000 0.511 30 L N 1.357 122.766 121.223 0.311 0.000 2.376 30 L HA 0.454 4.793 4.340 -0.001 0.000 0.267 30 L C 1.533 178.548 176.870 0.243 0.000 1.035 30 L CA -0.785 54.181 54.840 0.209 0.000 0.800 30 L CB 0.877 42.997 42.059 0.102 0.000 1.290 30 L HN 0.306 nan 8.230 nan 0.000 0.462 31 E N 0.459 120.749 120.200 0.149 0.000 2.077 31 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 31 E C 1.911 178.557 176.600 0.078 0.000 0.989 31 E CA 1.553 58.035 56.400 0.136 0.000 0.800 31 E CB 0.073 29.817 29.700 0.074 0.000 0.746 31 E HN 0.481 nan 8.360 nan 0.000 0.452 32 K N -1.074 119.344 120.400 0.030 0.000 2.074 32 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 32 K C 0.731 177.279 176.600 -0.086 0.000 1.048 32 K CA 1.334 57.609 56.287 -0.020 0.000 0.926 32 K CB -0.098 32.392 32.500 -0.017 0.000 0.713 32 K HN 0.267 nan 8.250 nan 0.000 0.444 33 G N -0.758 107.984 108.800 -0.098 0.000 2.302 33 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.264 33 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.264 33 G C -1.860 173.079 174.900 0.064 0.000 1.335 33 G CA -0.475 44.477 45.100 -0.247 0.000 0.982 33 G HN 0.087 nan 8.290 nan 0.000 0.473 34 L N 1.366 122.682 121.223 0.154 0.000 2.426 34 L HA 0.745 5.084 4.340 -0.001 0.000 0.271 34 L C -0.102 176.822 176.870 0.089 0.000 1.169 34 L CA 0.357 55.234 54.840 0.061 0.000 0.836 34 L CB 0.641 42.829 42.059 0.216 0.000 1.112 34 L HN 0.951 nan 8.230 nan 0.000 0.465 35 H N 2.477 121.517 119.070 -0.050 0.000 2.954 35 H HA 0.514 5.069 4.556 -0.001 0.000 0.361 35 H C -1.529 173.833 175.328 0.056 0.000 1.122 35 H CA -0.311 55.745 56.048 0.013 0.000 1.217 35 H CB 1.546 31.328 29.762 0.033 0.000 1.776 35 H HN 0.616 nan 8.280 nan 0.000 0.533 36 S N 3.585 118.935 115.700 -0.583 0.000 2.562 36 S HA 0.519 4.989 4.470 -0.001 0.000 0.274 36 S C -1.717 172.650 174.600 -0.388 0.000 1.160 36 S CA -0.933 57.086 58.200 -0.302 0.000 0.933 36 S CB 0.619 63.711 63.200 -0.180 0.000 1.100 36 S HN 0.899 nan 8.310 nan 0.000 0.468 37 R N 2.392 122.794 120.500 -0.163 0.000 2.673 37 R HA 0.944 5.284 4.340 -0.001 0.000 0.281 37 R C -1.113 175.179 176.300 -0.013 0.000 0.991 37 R CA -0.972 55.072 56.100 -0.094 0.000 0.896 37 R CB 1.608 31.897 30.300 -0.018 0.000 1.201 37 R HN 0.672 nan 8.270 nan 0.000 0.457 38 A N 2.001 124.813 122.820 -0.013 0.000 2.606 38 A HA 0.660 4.979 4.320 -0.001 0.000 0.293 38 A C -1.472 176.137 177.584 0.042 0.000 1.082 38 A CA -0.776 51.274 52.037 0.021 0.000 0.685 38 A CB 2.279 21.291 19.000 0.019 0.000 1.284 38 A HN 0.411 nan 8.150 nan 0.000 0.408 39 V N 2.454 122.403 119.914 0.058 0.000 2.604 39 V HA 0.420 4.539 4.120 -0.001 0.000 0.305 39 V C -0.571 175.578 176.094 0.092 0.000 1.043 39 V CA -0.671 61.675 62.300 0.076 0.000 0.888 39 V CB 1.882 33.742 31.823 0.060 0.000 0.995 39 V HN 1.073 nan 8.190 nan 0.000 0.429 40 D N 5.964 126.442 120.400 0.130 0.000 2.368 40 D HA 0.108 4.747 4.640 -0.001 0.000 0.240 40 D C -1.628 174.732 176.300 0.101 0.000 1.169 40 D CA -1.673 52.408 54.000 0.135 0.000 0.906 40 D CB 0.718 41.646 40.800 0.213 0.000 1.187 40 D HN 0.259 nan 8.370 nan 0.000 0.435 41 P HA -0.202 nan 4.420 nan 0.000 0.217 41 P C 1.230 178.569 177.300 0.066 0.000 1.148 41 P CA 2.054 65.192 63.100 0.063 0.000 0.828 41 P CB -0.150 31.580 31.700 0.050 0.000 0.783 42 A N -0.252 122.620 122.820 0.088 0.000 2.076 42 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 42 A C 1.423 179.049 177.584 0.070 0.000 1.160 42 A CA 1.326 53.417 52.037 0.089 0.000 0.653 42 A CB -1.341 17.744 19.000 0.143 0.000 0.801 42 A HN 0.250 nan 8.150 nan 0.000 0.455 43 N N -2.181 116.562 118.700 0.071 0.000 2.782 43 N HA -0.164 4.576 4.740 -0.001 0.000 0.251 43 N C 0.667 176.196 175.510 0.031 0.000 1.101 43 N CA 0.866 53.945 53.050 0.050 0.000 0.764 43 N CB -1.075 37.432 38.487 0.034 0.000 1.122 43 N HN 0.274 nan 8.380 nan 0.000 0.561 44 V N -0.692 119.239 119.914 0.029 0.000 2.685 44 V HA 0.309 4.429 4.120 -0.001 0.000 0.244 44 V C 1.093 177.117 176.094 -0.116 0.000 1.054 44 V CA 1.654 63.912 62.300 -0.069 0.000 1.076 44 V CB 0.470 32.219 31.823 -0.123 0.000 0.725 44 V HN 0.485 nan 8.190 nan 0.000 0.467 45 A N 0.061 122.874 122.820 -0.012 0.000 2.413 45 A HA 0.856 5.175 4.320 -0.001 0.000 0.307 45 A C -0.829 176.848 177.584 0.155 0.000 1.087 45 A CA -0.456 51.644 52.037 0.105 0.000 0.750 45 A CB 1.892 21.081 19.000 0.315 0.000 1.296 45 A HN 0.226 nan 8.150 nan 0.000 0.423 46 M N 2.102 121.782 119.600 0.133 0.000 2.518 46 M HA 0.668 5.147 4.480 -0.001 0.000 0.300 46 M C -1.975 174.349 176.300 0.039 0.000 1.175 46 M CA -0.753 54.595 55.300 0.080 0.000 0.890 46 M CB 2.059 34.681 32.600 0.037 0.000 1.710 46 M HN 0.671 nan 8.290 nan 0.000 0.453 47 V N 5.904 125.793 119.914 -0.042 0.000 2.656 47 V HA 0.668 4.788 4.120 -0.001 0.000 0.307 47 V C -1.367 174.584 176.094 -0.238 0.000 1.051 47 V CA -0.512 61.622 62.300 -0.277 0.000 0.893 47 V CB 2.116 33.736 31.823 -0.338 0.000 0.999 47 V HN 0.851 nan 8.190 nan 0.000 0.426 48 I N 6.831 127.224 120.570 -0.295 0.000 2.439 48 I HA 0.473 4.642 4.170 -0.001 0.000 0.283 48 I C -0.730 175.231 176.117 -0.260 0.000 1.023 48 I CA -0.723 60.441 61.300 -0.227 0.000 1.100 48 I CB 1.947 39.885 38.000 -0.103 0.000 1.238 48 I HN 0.276 nan 8.210 nan 0.000 0.445 49 V N 4.857 124.586 119.914 -0.308 0.000 2.435 49 V HA 0.469 4.588 4.120 -0.001 0.000 0.290 49 V C -0.492 175.482 176.094 -0.199 0.000 1.030 49 V CA -0.465 61.694 62.300 -0.235 0.000 0.881 49 V CB 1.901 33.603 31.823 -0.203 0.000 0.983 49 V HN 0.615 nan 8.190 nan 0.000 0.445 50 D N 4.524 124.875 120.400 -0.082 0.000 2.686 50 D HA 0.477 5.117 4.640 -0.001 0.000 0.249 50 D C -0.918 175.375 176.300 -0.013 0.000 1.260 50 D CA -0.141 53.865 54.000 0.009 0.000 0.910 50 D CB 2.444 43.285 40.800 0.069 0.000 1.323 50 D HN 0.375 nan 8.370 nan 0.000 0.561 51 I N 4.289 124.863 120.570 0.008 0.000 2.428 51 I HA 0.206 4.375 4.170 -0.001 0.000 0.279 51 I C -2.234 173.908 176.117 0.042 0.000 1.040 51 I CA -1.835 59.445 61.300 -0.033 0.000 1.171 51 I CB 1.787 39.712 38.000 -0.127 0.000 1.312 51 I HN -0.064 nan 8.210 nan 0.000 0.470 52 P HA 0.020 nan 4.420 nan 0.000 0.269 52 P C 0.500 177.809 177.300 0.015 0.000 1.209 52 P CA -0.306 62.787 63.100 -0.012 0.000 0.776 52 P CB 0.843 32.527 31.700 -0.027 0.000 0.876 53 K N 2.247 122.571 120.400 -0.126 0.000 2.173 53 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 53 K C 0.450 177.096 176.600 0.076 0.000 1.046 53 K CA 2.414 58.568 56.287 -0.221 0.000 0.929 53 K CB -0.904 31.261 32.500 -0.558 0.000 0.720 53 K HN 0.267 nan 8.250 nan 0.000 0.453 54 D N 0.775 121.193 120.400 0.029 0.000 2.350 54 D HA -0.056 4.584 4.640 -0.001 0.000 0.216 54 D C 1.278 177.600 176.300 0.037 0.000 0.968 54 D CA 0.952 54.977 54.000 0.042 0.000 0.894 54 D CB 0.199 41.007 40.800 0.014 0.000 0.909 54 D HN 0.234 nan 8.370 nan 0.000 0.520 55 S N -0.193 115.506 115.700 -0.003 0.000 2.414 55 S HA 0.051 4.520 4.470 -0.001 0.000 0.227 55 S C 0.493 175.015 174.600 -0.130 0.000 1.022 55 S CA 0.103 58.236 58.200 -0.112 0.000 0.958 55 S CB -0.093 62.962 63.200 -0.241 0.000 0.797 55 S HN 0.143 nan 8.310 nan 0.000 0.493 56 F N 2.433 122.398 119.950 0.025 0.000 2.459 56 F HA 0.180 4.706 4.527 -0.001 0.000 0.346 56 F C 1.673 177.524 175.800 0.085 0.000 1.128 56 F CA -0.443 57.613 58.000 0.093 0.000 1.268 56 F CB 0.566 39.688 39.000 0.203 0.000 1.161 56 F HN -0.051 nan 8.300 nan 0.000 0.583 57 E N 0.960 121.318 120.200 0.264 0.000 2.112 57 E HA 0.012 4.362 4.350 -0.001 0.000 0.190 57 E C 0.082 176.794 176.600 0.188 0.000 0.979 57 E CA 0.841 57.344 56.400 0.172 0.000 0.814 57 E CB -0.041 29.736 29.700 0.128 0.000 0.762 57 E HN 0.226 nan 8.360 nan 0.000 0.460 58 V N 0.421 120.479 119.914 0.241 0.000 2.760 58 V HA 0.301 4.420 4.120 -0.001 0.000 0.309 58 V C -1.510 174.725 176.094 0.235 0.000 1.077 58 V CA -0.906 61.507 62.300 0.188 0.000 0.910 58 V CB 2.094 33.985 31.823 0.113 0.000 1.008 58 V HN 0.129 nan 8.190 nan 0.000 0.424 59 Y N 4.248 124.552 120.300 0.006 0.000 2.484 59 Y HA 0.510 5.059 4.550 -0.001 0.000 0.348 59 Y C -0.518 175.333 175.900 -0.082 0.000 1.103 59 Y CA -0.584 57.439 58.100 -0.128 0.000 1.317 59 Y CB 0.951 39.297 38.460 -0.190 0.000 1.096 59 Y HN 0.671 nan 8.280 nan 0.000 0.568 60 N N 6.588 125.122 118.700 -0.277 0.000 2.417 60 N HA 0.552 5.291 4.740 -0.001 0.000 0.274 60 N C -1.005 174.319 175.510 -0.310 0.000 0.987 60 N CA -0.339 52.588 53.050 -0.205 0.000 0.912 60 N CB 1.844 40.266 38.487 -0.109 0.000 1.177 60 N HN 0.686 nan 8.380 nan 0.000 0.490 61 I N -2.006 118.421 120.570 -0.238 0.000 2.730 61 I HA 0.562 4.731 4.170 -0.001 0.000 0.298 61 I C -0.302 175.757 176.117 -0.097 0.000 1.089 61 I CA -0.794 60.384 61.300 -0.204 0.000 1.041 61 I CB 2.293 40.166 38.000 -0.212 0.000 1.235 61 I HN 0.009 nan 8.210 nan 0.000 0.423 62 D N 2.445 122.794 120.400 -0.085 0.000 2.262 62 D HA 0.160 4.799 4.640 -0.001 0.000 0.212 62 D C 0.028 176.313 176.300 -0.026 0.000 0.964 62 D CA 1.115 55.085 54.000 -0.049 0.000 0.875 62 D CB 0.420 41.188 40.800 -0.053 0.000 0.996 62 D HN 0.686 nan 8.370 nan 0.000 0.497 63 E N -0.320 119.866 120.200 -0.024 0.000 2.449 63 E HA 0.271 4.620 4.350 -0.001 0.000 0.278 63 E C -1.014 175.600 176.600 0.025 0.000 0.992 63 E CA -0.691 55.711 56.400 0.003 0.000 0.807 63 E CB 2.224 31.925 29.700 0.002 0.000 1.350 63 E HN -0.136 nan 8.360 nan 0.000 0.462 64 E N 1.716 121.948 120.200 0.054 0.000 2.217 64 E HA 0.149 4.498 4.350 -0.001 0.000 0.279 64 E C -0.668 175.996 176.600 0.107 0.000 1.068 64 E CA 0.148 56.608 56.400 0.100 0.000 0.882 64 E CB 1.028 30.786 29.700 0.097 0.000 1.039 64 E HN 0.119 nan 8.360 nan 0.000 0.418 65 K N 1.892 122.378 120.400 0.144 0.000 2.267 65 K HA 0.407 4.726 4.320 -0.001 0.000 0.246 65 K C -1.050 175.686 176.600 0.228 0.000 0.954 65 K CA -0.466 55.899 56.287 0.130 0.000 0.824 65 K CB 1.757 34.277 32.500 0.033 0.000 1.167 65 K HN 0.260 nan 8.250 nan 0.000 0.431 66 T N 3.486 118.142 114.554 0.170 0.000 2.841 66 T HA 0.525 4.874 4.350 -0.001 0.000 0.283 66 T C -0.729 174.012 174.700 0.068 0.000 1.000 66 T CA -0.716 61.458 62.100 0.123 0.000 0.977 66 T CB 0.531 69.481 68.868 0.138 0.000 0.979 66 T HN 0.589 nan 8.240 nan 0.000 0.446 67 I N -0.823 119.777 120.570 0.049 0.000 2.730 67 I HA 0.905 5.074 4.170 -0.001 0.000 0.298 67 I C 0.073 176.199 176.117 0.015 0.000 1.089 67 I CA -1.309 60.020 61.300 0.049 0.000 1.041 67 I CB 2.127 40.182 38.000 0.092 0.000 1.235 67 I HN 0.690 nan 8.210 nan 0.000 0.423 68 G N 4.518 113.330 108.800 0.020 0.000 2.329 68 G HA2 0.567 4.527 3.960 -0.001 0.000 0.309 68 G HA3 0.567 4.527 3.960 -0.001 0.000 0.309 68 G C -0.666 174.255 174.900 0.036 0.000 1.110 68 G CA -0.427 44.684 45.100 0.018 0.000 0.923 68 G HN 0.484 nan 8.290 nan 0.000 0.430 69 V N 2.563 122.501 119.914 0.041 0.000 2.628 69 V HA 0.297 4.416 4.120 -0.001 0.000 0.306 69 V C -0.519 175.613 176.094 0.063 0.000 1.045 69 V CA -1.051 61.288 62.300 0.064 0.000 0.905 69 V CB 2.115 33.989 31.823 0.085 0.000 0.997 69 V HN 0.706 nan 8.190 nan 0.000 0.436 70 D N 4.400 124.847 120.400 0.079 0.000 2.422 70 D HA 0.170 4.809 4.640 -0.001 0.000 0.227 70 D C 0.997 177.357 176.300 0.099 0.000 1.190 70 D CA -0.318 53.730 54.000 0.081 0.000 0.905 70 D CB 1.098 41.951 40.800 0.089 0.000 1.034 70 D HN 0.320 nan 8.370 nan 0.000 0.507 71 M N 2.025 121.674 119.600 0.081 0.000 2.213 71 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 71 M C 1.156 177.529 176.300 0.121 0.000 1.062 71 M CA 0.960 56.315 55.300 0.090 0.000 1.105 71 M CB -0.503 32.127 32.600 0.050 0.000 1.385 71 M HN 0.329 nan 8.290 nan 0.000 0.417 72 D N 0.456 120.916 120.400 0.100 0.000 2.117 72 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 72 D C 2.384 178.778 176.300 0.157 0.000 0.987 72 D CA 2.044 56.119 54.000 0.125 0.000 0.829 72 D CB -0.125 40.725 40.800 0.083 0.000 0.961 72 D HN 0.416 nan 8.370 nan 0.000 0.460 73 R N 0.964 121.543 120.500 0.132 0.000 2.092 73 R HA -0.047 4.292 4.340 -0.001 0.000 0.231 73 R C 2.207 178.560 176.300 0.088 0.000 1.119 73 R CA 0.916 57.093 56.100 0.129 0.000 0.970 73 R CB -1.287 29.126 30.300 0.188 0.000 0.864 73 R HN 0.182 nan 8.270 nan 0.000 0.440 74 I N -0.203 120.443 120.570 0.127 0.000 2.286 74 I HA -0.080 4.089 4.170 -0.001 0.000 0.245 74 I C 2.373 178.522 176.117 0.055 0.000 1.104 74 I CA 0.918 62.273 61.300 0.091 0.000 1.397 74 I CB -1.202 36.882 38.000 0.139 0.000 1.072 74 I HN 0.308 nan 8.210 nan 0.000 0.417 75 F N 2.493 122.430 119.950 -0.023 0.000 2.075 75 F HA -0.269 4.257 4.527 -0.001 0.000 0.297 75 F C 2.316 178.079 175.800 -0.062 0.000 1.113 75 F CA 2.060 60.038 58.000 -0.037 0.000 1.218 75 F CB -0.453 38.537 39.000 -0.016 0.000 0.984 75 F HN 0.081 nan 8.300 nan 0.000 0.472 76 D N 0.201 120.567 120.400 -0.057 0.000 2.158 76 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 76 D C 2.298 178.451 176.300 -0.245 0.000 0.995 76 D CA 1.304 55.211 54.000 -0.156 0.000 0.846 76 D CB -0.239 40.550 40.800 -0.018 0.000 0.941 76 D HN 0.251 nan 8.370 nan 0.000 0.456 77 I N 0.608 121.022 120.570 -0.260 0.000 2.286 77 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 77 I C 2.340 178.256 176.117 -0.335 0.000 1.104 77 I CA 1.153 62.255 61.300 -0.331 0.000 1.397 77 I CB -1.177 36.466 38.000 -0.595 0.000 1.072 77 I HN 0.094 nan 8.210 nan 0.000 0.417 78 S N 0.244 115.739 115.700 -0.341 0.000 2.469 78 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 78 S C 1.800 176.160 174.600 -0.399 0.000 0.998 78 S CA 0.746 58.723 58.200 -0.370 0.000 0.957 78 S CB -0.435 62.613 63.200 -0.253 0.000 0.764 78 S HN 0.415 nan 8.310 nan 0.000 0.514 79 K N 1.089 121.238 120.400 -0.420 0.000 2.211 79 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 79 K C 2.006 178.458 176.600 -0.247 0.000 1.050 79 K CA 1.233 57.311 56.287 -0.348 0.000 0.945 79 K CB -0.188 32.104 32.500 -0.347 0.000 0.732 79 K HN 0.382 nan 8.250 nan 0.000 0.451 80 S N 0.782 116.334 115.700 -0.246 0.000 2.489 80 S HA 0.079 4.548 4.470 -0.001 0.000 0.228 80 S C 0.782 175.226 174.600 -0.260 0.000 0.995 80 S CA 0.330 58.440 58.200 -0.151 0.000 0.934 80 S CB -0.007 63.195 63.200 0.003 0.000 0.771 80 S HN 0.159 nan 8.310 nan 0.000 0.522 81 I N 1.552 121.812 120.570 -0.516 0.000 2.395 81 I HA 0.184 4.353 4.170 -0.001 0.000 0.289 81 I C 0.557 176.516 176.117 -0.262 0.000 1.023 81 I CA -0.303 60.649 61.300 -0.579 0.000 1.350 81 I CB 1.168 38.718 38.000 -0.749 0.000 1.409 81 I HN 0.013 nan 8.210 nan 0.000 0.507 82 S N 3.355 118.966 115.700 -0.148 0.000 2.592 82 S HA 0.140 4.609 4.470 -0.001 0.000 0.271 82 S C 1.327 175.880 174.600 -0.078 0.000 1.326 82 S CA -0.467 57.684 58.200 -0.082 0.000 1.024 82 S CB 1.122 64.304 63.200 -0.030 0.000 0.921 82 S HN 0.718 nan 8.310 nan 0.000 0.527 83 T N 4.204 118.723 114.554 -0.059 0.000 2.635 83 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 83 T C 1.400 176.080 174.700 -0.033 0.000 1.040 83 T CA 1.682 63.753 62.100 -0.048 0.000 1.156 83 T CB -0.265 68.581 68.868 -0.035 0.000 0.863 83 T HN 0.652 nan 8.240 nan 0.000 0.430 84 K N 0.769 121.157 120.400 -0.020 0.000 2.418 84 K HA 0.101 4.420 4.320 -0.001 0.000 0.195 84 K C 0.686 177.288 176.600 0.003 0.000 1.035 84 K CA -0.007 56.275 56.287 -0.007 0.000 1.003 84 K CB 0.148 32.647 32.500 -0.002 0.000 0.793 84 K HN 0.241 nan 8.250 nan 0.000 0.494 85 D N 0.897 121.297 120.400 0.000 0.000 2.382 85 D HA 0.066 4.706 4.640 -0.001 0.000 0.240 85 D C -0.546 175.772 176.300 0.031 0.000 1.146 85 D CA 0.182 54.196 54.000 0.024 0.000 0.897 85 D CB 0.698 41.509 40.800 0.019 0.000 1.197 85 D HN -0.040 nan 8.370 nan 0.000 0.432 86 L N 2.650 123.913 121.223 0.066 0.000 2.295 86 L HA 0.358 4.698 4.340 -0.001 0.000 0.285 86 L C -0.035 176.910 176.870 0.124 0.000 1.035 86 L CA -0.891 53.997 54.840 0.080 0.000 0.806 86 L CB 1.898 44.004 42.059 0.079 0.000 1.214 86 L HN 0.089 nan 8.230 nan 0.000 0.426 87 V N 4.019 124.007 119.914 0.122 0.000 2.495 87 V HA 0.404 4.524 4.120 -0.001 0.000 0.298 87 V C -0.548 175.651 176.094 0.174 0.000 1.031 87 V CA -0.323 62.081 62.300 0.173 0.000 0.871 87 V CB 2.015 33.907 31.823 0.115 0.000 0.988 87 V HN 0.871 nan 8.190 nan 0.000 0.432 88 E N 5.699 126.005 120.200 0.178 0.000 2.133 88 E HA 0.528 4.877 4.350 -0.001 0.000 0.274 88 E C -1.441 175.241 176.600 0.137 0.000 0.930 88 E CA -0.629 55.855 56.400 0.140 0.000 0.770 88 E CB 1.435 31.193 29.700 0.097 0.000 1.104 88 E HN 0.775 nan 8.360 nan 0.000 0.403 89 L N 6.165 127.461 121.223 0.122 0.000 2.296 89 L HA 0.530 4.869 4.340 -0.001 0.000 0.286 89 L C -0.418 176.446 176.870 -0.010 0.000 1.023 89 L CA -0.610 54.286 54.840 0.094 0.000 0.812 89 L CB 1.137 43.288 42.059 0.154 0.000 1.223 89 L HN 0.535 nan 8.230 nan 0.000 0.421 90 I N 3.666 124.218 120.570 -0.029 0.000 2.533 90 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 90 I C -0.823 175.230 176.117 -0.106 0.000 1.056 90 I CA -0.805 60.445 61.300 -0.084 0.000 1.057 90 I CB 2.546 40.515 38.000 -0.052 0.000 1.240 90 I HN 0.161 nan 8.210 nan 0.000 0.423 91 V N 5.669 125.488 119.914 -0.159 0.000 2.340 91 V HA 0.257 4.376 4.120 -0.001 0.000 0.277 91 V C 0.310 176.330 176.094 -0.124 0.000 1.017 91 V CA -0.321 61.892 62.300 -0.145 0.000 0.820 91 V CB 0.937 32.643 31.823 -0.195 0.000 1.028 91 V HN 0.811 nan 8.190 nan 0.000 0.436 92 E N 2.005 122.152 120.200 -0.089 0.000 2.038 92 E HA 0.007 4.357 4.350 -0.001 0.000 0.190 92 E C 0.666 177.228 176.600 -0.063 0.000 0.967 92 E CA 0.679 57.035 56.400 -0.074 0.000 0.816 92 E CB 0.232 29.896 29.700 -0.059 0.000 0.784 92 E HN 0.885 nan 8.360 nan 0.000 0.456 93 D N 0.643 121.011 120.400 -0.054 0.000 2.423 93 D HA 0.016 4.655 4.640 -0.001 0.000 0.255 93 D C 0.052 176.325 176.300 -0.045 0.000 1.174 93 D CA -0.145 53.829 54.000 -0.044 0.000 1.008 93 D CB 0.881 41.658 40.800 -0.038 0.000 1.101 93 D HN -0.062 nan 8.370 nan 0.000 0.516 94 E N -1.119 119.060 120.200 -0.034 0.000 2.370 94 E HA 0.061 4.411 4.350 -0.001 0.000 0.194 94 E C 0.325 176.911 176.600 -0.022 0.000 1.057 94 E CA -0.090 56.293 56.400 -0.028 0.000 1.011 94 E CB 0.200 29.888 29.700 -0.020 0.000 1.132 94 E HN 0.510 nan 8.360 nan 0.000 0.450 95 S N -1.509 114.175 115.700 -0.027 0.000 2.648 95 S HA 0.017 4.486 4.470 -0.001 0.000 0.270 95 S C 0.647 175.229 174.600 -0.029 0.000 1.080 95 S CA -0.337 57.849 58.200 -0.023 0.000 1.159 95 S CB 0.679 63.866 63.200 -0.021 0.000 1.091 95 S HN 0.105 nan 8.310 nan 0.000 0.605 96 T N 0.709 115.239 114.554 -0.039 0.000 2.893 96 T HA 0.741 5.091 4.350 -0.001 0.000 0.293 96 T C -1.205 173.464 174.700 -0.050 0.000 1.027 96 T CA -0.725 61.344 62.100 -0.051 0.000 0.988 96 T CB 1.850 70.678 68.868 -0.066 0.000 1.043 96 T HN 0.288 nan 8.240 nan 0.000 0.461 97 L N 1.951 123.146 121.223 -0.045 0.000 2.296 97 L HA 0.648 4.987 4.340 -0.001 0.000 0.286 97 L C -0.502 176.352 176.870 -0.026 0.000 1.023 97 L CA -0.446 54.382 54.840 -0.020 0.000 0.812 97 L CB 1.118 43.197 42.059 0.034 0.000 1.223 97 L HN 0.728 nan 8.230 nan 0.000 0.421 98 K N 4.511 124.906 120.400 -0.008 0.000 2.213 98 K HA 0.609 4.928 4.320 -0.001 0.000 0.270 98 K C -1.339 175.318 176.600 0.094 0.000 1.002 98 K CA -0.713 55.581 56.287 0.013 0.000 0.868 98 K CB 1.889 34.383 32.500 -0.011 0.000 1.093 98 K HN 0.462 nan 8.250 nan 0.000 0.454 99 V N 4.216 124.240 119.914 0.183 0.000 2.326 99 V HA 0.271 4.391 4.120 -0.001 0.000 0.281 99 V C -0.446 175.804 176.094 0.261 0.000 1.015 99 V CA -0.869 61.601 62.300 0.282 0.000 0.823 99 V CB 1.035 33.115 31.823 0.429 0.000 1.009 99 V HN 0.657 nan 8.190 nan 0.000 0.436 100 K N 5.400 125.924 120.400 0.206 0.000 2.221 100 K HA 0.834 5.154 4.320 -0.001 0.000 0.258 100 K C -1.127 175.612 176.600 0.232 0.000 0.944 100 K CA -0.499 55.851 56.287 0.104 0.000 0.823 100 K CB 1.998 34.529 32.500 0.051 0.000 1.113 100 K HN 0.667 nan 8.250 nan 0.000 0.431 101 F N -0.843 119.131 119.950 0.040 0.000 2.639 101 F HA 0.487 5.013 4.527 -0.001 0.000 0.320 101 F C 0.132 175.943 175.800 0.020 0.000 1.128 101 F CA -0.575 57.442 58.000 0.027 0.000 1.037 101 F CB 0.483 39.494 39.000 0.019 0.000 1.288 101 F HN 0.757 nan 8.300 nan 0.000 0.463 102 G N 2.045 110.891 108.800 0.076 0.000 2.596 102 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.295 102 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.295 102 G C 0.552 175.398 174.900 -0.089 0.000 1.240 102 G CA 0.215 45.317 45.100 0.004 0.000 0.985 102 G HN 1.166 nan 8.290 nan 0.000 0.555 103 S N -0.211 115.426 115.700 -0.105 0.000 2.660 103 S HA 0.438 4.907 4.470 -0.001 0.000 0.227 103 S C 0.342 174.842 174.600 -0.166 0.000 0.948 103 S CA 0.495 58.633 58.200 -0.104 0.000 0.948 103 S CB 0.033 63.197 63.200 -0.060 0.000 0.779 103 S HN 0.697 nan 8.310 nan 0.000 0.487 104 V N 1.981 121.701 119.914 -0.323 0.000 2.417 104 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 104 V C -0.121 175.737 176.094 -0.393 0.000 1.024 104 V CA -0.752 61.302 62.300 -0.410 0.000 0.861 104 V CB 1.735 33.174 31.823 -0.640 0.000 0.985 104 V HN 0.244 nan 8.190 nan 0.000 0.436 105 E N 3.889 123.981 120.200 -0.180 0.000 2.155 105 E HA 0.398 4.747 4.350 -0.001 0.000 0.264 105 E C -1.935 174.679 176.600 0.024 0.000 0.886 105 E CA -0.656 55.698 56.400 -0.077 0.000 0.752 105 E CB 1.452 31.119 29.700 -0.054 0.000 1.133 105 E HN 0.665 nan 8.360 nan 0.000 0.414 106 Y N 4.400 124.673 120.300 -0.045 0.000 2.335 106 Y HA 0.410 4.960 4.550 -0.001 0.000 0.338 106 Y C -1.104 174.811 175.900 0.025 0.000 0.977 106 Y CA -0.688 57.419 58.100 0.013 0.000 1.114 106 Y CB 0.984 39.496 38.460 0.086 0.000 1.182 106 Y HN 0.315 nan 8.280 nan 0.000 0.463 107 K N 5.777 125.851 120.400 -0.544 0.000 2.292 107 K HA 0.661 4.981 4.320 -0.001 0.000 0.257 107 K C -1.769 174.438 176.600 -0.655 0.000 0.940 107 K CA -1.109 54.913 56.287 -0.442 0.000 0.811 107 K CB 2.632 34.998 32.500 -0.222 0.000 1.120 107 K HN 0.500 nan 8.250 nan 0.000 0.428 108 V N 1.747 121.410 119.914 -0.418 0.000 2.760 108 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 108 V C -1.065 174.965 176.094 -0.108 0.000 1.077 108 V CA -0.658 61.479 62.300 -0.272 0.000 0.910 108 V CB 1.824 33.548 31.823 -0.165 0.000 1.008 108 V HN 0.937 nan 8.190 nan 0.000 0.424 109 A N 6.924 129.704 122.820 -0.067 0.000 2.520 109 A HA 0.551 4.870 4.320 -0.001 0.000 0.245 109 A C -0.119 177.462 177.584 -0.005 0.000 1.072 109 A CA 0.027 52.044 52.037 -0.032 0.000 0.761 109 A CB -0.117 18.871 19.000 -0.020 0.000 1.004 109 A HN 0.902 nan 8.150 nan 0.000 0.499 110 L N 2.283 123.504 121.223 -0.004 0.000 2.439 110 L HA 0.348 4.687 4.340 -0.001 0.000 0.261 110 L C 0.093 176.972 176.870 0.014 0.000 1.153 110 L CA -0.217 54.630 54.840 0.012 0.000 0.808 110 L CB 0.752 42.815 42.059 0.006 0.000 1.126 110 L HN 0.567 nan 8.230 nan 0.000 0.460 111 I N 0.618 121.201 120.570 0.021 0.000 2.428 111 I HA 0.116 4.286 4.170 -0.001 0.000 0.296 111 I C 0.011 176.138 176.117 0.017 0.000 0.985 111 I CA -0.601 60.711 61.300 0.020 0.000 1.260 111 I CB 1.380 39.395 38.000 0.025 0.000 1.389 111 I HN 0.511 nan 8.210 nan 0.000 0.484 112 D N 7.977 128.386 120.400 0.016 0.000 2.389 112 D HA 0.053 4.692 4.640 -0.001 0.000 0.263 112 D C -1.647 174.665 176.300 0.019 0.000 1.255 112 D CA -1.805 52.205 54.000 0.016 0.000 0.914 112 D CB 1.239 42.048 40.800 0.015 0.000 1.116 112 D HN 0.182 nan 8.370 nan 0.000 0.502 113 P HA -0.197 nan 4.420 nan 0.000 0.217 113 P C 1.282 178.599 177.300 0.030 0.000 1.151 113 P CA 1.445 64.559 63.100 0.023 0.000 0.849 113 P CB -0.011 31.705 31.700 0.026 0.000 0.787 114 S N -1.044 114.674 115.700 0.030 0.000 2.474 114 S HA -0.020 4.449 4.470 -0.001 0.000 0.235 114 S C 1.931 176.547 174.600 0.026 0.000 0.997 114 S CA 0.925 59.143 58.200 0.030 0.000 0.949 114 S CB -1.103 62.113 63.200 0.027 0.000 0.766 114 S HN 0.143 nan 8.310 nan 0.000 0.517 115 A N 1.002 123.837 122.820 0.024 0.000 2.123 115 A HA 0.414 4.733 4.320 -0.001 0.000 0.214 115 A C 0.949 178.547 177.584 0.024 0.000 1.152 115 A CA 0.000 52.050 52.037 0.022 0.000 0.728 115 A CB -0.383 18.629 19.000 0.020 0.000 0.814 115 A HN 0.586 nan 8.150 nan 0.000 0.464 116 I N 0.193 120.779 120.570 0.026 0.000 2.519 116 I HA 0.155 4.324 4.170 -0.001 0.000 0.287 116 I C 0.867 177.003 176.117 0.032 0.000 1.047 116 I CA -0.705 60.611 61.300 0.028 0.000 1.381 116 I CB 0.871 38.886 38.000 0.025 0.000 1.417 116 I HN 0.268 nan 8.210 nan 0.000 0.540 117 R N 5.931 126.450 120.500 0.032 0.000 2.537 117 R HA -0.028 4.311 4.340 -0.001 0.000 0.281 117 R C -0.212 176.112 176.300 0.040 0.000 0.988 117 R CA -0.166 55.955 56.100 0.035 0.000 1.077 117 R CB 0.369 30.689 30.300 0.035 0.000 0.932 117 R HN 0.455 nan 8.270 nan 0.000 0.409 118 K N 3.567 123.990 120.400 0.040 0.000 2.513 118 K HA -0.196 4.123 4.320 -0.001 0.000 0.275 118 K C -0.030 176.601 176.600 0.053 0.000 1.025 118 K CA 0.828 57.142 56.287 0.045 0.000 1.125 118 K CB 0.215 32.738 32.500 0.037 0.000 0.843 118 K HN 0.580 nan 8.250 nan 0.000 0.486 119 E N 4.680 124.922 120.200 0.069 0.000 2.558 119 E HA -0.031 4.319 4.350 -0.001 0.000 0.255 119 E C -1.948 174.692 176.600 0.066 0.000 0.968 119 E CA -0.903 55.550 56.400 0.087 0.000 0.939 119 E CB 0.325 30.105 29.700 0.133 0.000 0.921 119 E HN 0.237 nan 8.360 nan 0.000 0.477 120 P HA 0.162 nan 4.420 nan 0.000 0.272 120 P C -0.869 176.457 177.300 0.043 0.000 1.240 120 P CA -0.175 62.953 63.100 0.047 0.000 0.791 120 P CB 0.498 32.225 31.700 0.044 0.000 0.978 121 R N 1.564 122.083 120.500 0.031 0.000 2.428 121 R HA 0.453 4.792 4.340 -0.001 0.000 0.294 121 R C 0.327 176.640 176.300 0.021 0.000 1.000 121 R CA -0.770 55.343 56.100 0.022 0.000 0.960 121 R CB -0.428 29.881 30.300 0.015 0.000 1.076 121 R HN 0.542 nan 8.270 nan 0.000 0.475 122 I N 4.787 125.366 120.570 0.016 0.000 2.505 122 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 122 I C -1.398 174.724 176.117 0.008 0.000 1.104 122 I CA -1.266 60.041 61.300 0.012 0.000 1.387 122 I CB 1.221 39.224 38.000 0.006 0.000 1.404 122 I HN 0.622 nan 8.210 nan 0.000 0.528 123 P HA 0.116 nan 4.420 nan 0.000 0.271 123 P C -0.863 176.448 177.300 0.019 0.000 1.218 123 P CA -0.308 62.806 63.100 0.022 0.000 0.780 123 P CB 0.596 32.317 31.700 0.034 0.000 0.901 124 E N 1.744 121.961 120.200 0.028 0.000 2.014 124 E HA 0.350 4.699 4.350 -0.001 0.000 0.275 124 E C -0.602 176.032 176.600 0.057 0.000 0.997 124 E CA -0.320 56.093 56.400 0.022 0.000 0.804 124 E CB 0.356 30.067 29.700 0.019 0.000 1.090 124 E HN 0.356 nan 8.360 nan 0.000 0.401 125 L N 3.036 124.284 121.223 0.041 0.000 2.349 125 L HA 0.326 4.665 4.340 -0.001 0.000 0.278 125 L C -0.195 176.669 176.870 -0.009 0.000 0.996 125 L CA -0.890 53.999 54.840 0.082 0.000 0.825 125 L CB 1.679 43.810 42.059 0.121 0.000 1.243 125 L HN 0.378 nan 8.230 nan 0.000 0.412 126 E N 4.627 124.787 120.200 -0.066 0.000 2.044 126 E HA 0.445 4.794 4.350 -0.001 0.000 0.282 126 E C -1.432 175.070 176.600 -0.163 0.000 1.031 126 E CA -0.024 56.306 56.400 -0.117 0.000 0.824 126 E CB 0.436 30.060 29.700 -0.126 0.000 1.076 126 E HN 0.403 nan 8.360 nan 0.000 0.395 127 L N 7.152 128.327 121.223 -0.079 0.000 2.342 127 L HA 0.406 4.745 4.340 -0.001 0.000 0.276 127 L C -1.692 175.179 176.870 0.001 0.000 0.997 127 L CA -1.923 52.899 54.840 -0.030 0.000 0.838 127 L CB 1.650 43.745 42.059 0.060 0.000 1.224 127 L HN 0.465 nan 8.230 nan 0.000 0.416 128 P HA -0.136 nan 4.420 nan 0.000 0.213 128 P C 0.463 177.760 177.300 -0.005 0.000 1.170 128 P CA 0.829 63.921 63.100 -0.014 0.000 0.898 128 P CB 0.210 31.902 31.700 -0.013 0.000 0.787 129 A N 0.210 123.047 122.820 0.029 0.000 2.440 129 A HA 0.296 4.615 4.320 -0.001 0.000 0.251 129 A C 0.409 177.998 177.584 0.008 0.000 1.089 129 A CA 0.159 52.208 52.037 0.019 0.000 0.779 129 A CB -0.169 18.905 19.000 0.123 0.000 1.022 129 A HN -0.076 nan 8.150 nan 0.000 0.492 130 K N 2.727 123.094 120.400 -0.055 0.000 2.579 130 K HA 0.519 4.838 4.320 -0.001 0.000 0.250 130 K C -1.957 174.591 176.600 -0.087 0.000 0.952 130 K CA -0.341 55.879 56.287 -0.113 0.000 0.857 130 K CB 0.822 33.281 32.500 -0.068 0.000 1.123 130 K HN 0.572 nan 8.250 nan 0.000 0.433 131 I N 3.395 123.840 120.570 -0.208 0.000 2.465 131 I HA 0.344 4.514 4.170 -0.001 0.000 0.291 131 I C -0.483 175.455 176.117 -0.299 0.000 1.014 131 I CA -0.955 60.225 61.300 -0.201 0.000 1.093 131 I CB 2.064 39.746 38.000 -0.530 0.000 1.267 131 I HN 0.079 nan 8.210 nan 0.000 0.431 132 V N 7.067 126.868 119.914 -0.189 0.000 2.407 132 V HA 0.702 4.821 4.120 -0.001 0.000 0.291 132 V C 0.011 176.018 176.094 -0.146 0.000 1.018 132 V CA -0.451 61.736 62.300 -0.189 0.000 0.842 132 V CB 1.254 33.000 31.823 -0.129 0.000 0.996 132 V HN 0.854 nan 8.190 nan 0.000 0.426 133 M N 1.744 121.247 119.600 -0.161 0.000 2.779 133 M HA 0.726 5.205 4.480 -0.001 0.000 0.277 133 M C -1.207 175.062 176.300 -0.051 0.000 1.284 133 M CA -0.841 54.414 55.300 -0.075 0.000 0.801 133 M CB 1.995 34.581 32.600 -0.024 0.000 1.712 133 M HN 0.439 nan 8.290 nan 0.000 0.453 134 D N 0.856 121.267 120.400 0.018 0.000 2.348 134 D HA 0.498 5.138 4.640 -0.001 0.000 0.253 134 D C 1.072 177.424 176.300 0.088 0.000 1.161 134 D CA 0.486 54.514 54.000 0.046 0.000 0.876 134 D CB 1.722 42.560 40.800 0.062 0.000 1.160 134 D HN 0.722 nan 8.370 nan 0.000 0.459 135 A N 3.538 126.425 122.820 0.112 0.000 1.978 135 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 135 A C 2.104 179.848 177.584 0.267 0.000 1.170 135 A CA 1.771 53.955 52.037 0.246 0.000 0.636 135 A CB -1.083 18.143 19.000 0.376 0.000 0.810 135 A HN 0.720 nan 8.150 nan 0.000 0.448 136 G N -0.615 108.284 108.800 0.165 0.000 2.446 136 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 136 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 136 G C 1.454 176.416 174.900 0.103 0.000 1.168 136 G CA 1.022 46.194 45.100 0.120 0.000 0.771 136 G HN 0.456 nan 8.290 nan 0.000 0.551 137 E N 0.078 120.344 120.200 0.110 0.000 2.051 137 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 137 E C 2.084 178.665 176.600 -0.032 0.000 0.991 137 E CA 0.582 57.033 56.400 0.087 0.000 0.799 137 E CB -0.514 29.287 29.700 0.169 0.000 0.748 137 E HN 0.430 nan 8.360 nan 0.000 0.449 138 F N 2.042 121.915 119.950 -0.128 0.000 2.091 138 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 138 F C 2.445 178.180 175.800 -0.110 0.000 1.103 138 F CA 2.028 59.919 58.000 -0.183 0.000 1.228 138 F CB -0.133 38.842 39.000 -0.042 0.000 0.984 138 F HN -0.080 nan 8.300 nan 0.000 0.477 139 K N 0.363 120.802 120.400 0.066 0.000 2.044 139 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 139 K C 2.106 178.632 176.600 -0.123 0.000 1.049 139 K CA 2.068 58.343 56.287 -0.019 0.000 0.927 139 K CB -0.147 32.403 32.500 0.083 0.000 0.713 139 K HN 0.268 nan 8.250 nan 0.000 0.443 140 K N -0.255 120.087 120.400 -0.097 0.000 2.097 140 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 140 K C 2.126 178.632 176.600 -0.157 0.000 1.049 140 K CA 1.180 57.414 56.287 -0.088 0.000 0.933 140 K CB -0.119 32.365 32.500 -0.026 0.000 0.717 140 K HN 0.200 nan 8.250 nan 0.000 0.442 141 A N 1.583 124.206 122.820 -0.328 0.000 1.877 141 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 141 A C 2.054 179.456 177.584 -0.305 0.000 1.186 141 A CA 1.214 52.997 52.037 -0.423 0.000 0.620 141 A CB -0.414 17.977 19.000 -1.014 0.000 0.822 141 A HN 0.083 nan 8.150 nan 0.000 0.443 142 I N 0.150 120.486 120.570 -0.390 0.000 2.226 142 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 142 I C 2.915 178.941 176.117 -0.151 0.000 1.100 142 I CA 1.394 62.528 61.300 -0.276 0.000 1.374 142 I CB -1.694 36.090 38.000 -0.359 0.000 1.057 142 I HN 0.360 nan 8.210 nan 0.000 0.413 143 A N 0.896 123.636 122.820 -0.134 0.000 1.902 143 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 143 A C 2.591 180.141 177.584 -0.058 0.000 1.181 143 A CA 2.021 54.010 52.037 -0.080 0.000 0.623 143 A CB -0.769 18.192 19.000 -0.064 0.000 0.818 143 A HN 0.410 nan 8.150 nan 0.000 0.443 144 A N -0.050 122.736 122.820 -0.056 0.000 1.858 144 A HA 0.156 4.475 4.320 -0.001 0.000 0.216 144 A C 2.551 180.122 177.584 -0.021 0.000 1.190 144 A CA 2.217 54.239 52.037 -0.025 0.000 0.617 144 A CB -1.196 17.801 19.000 -0.005 0.000 0.827 144 A HN 1.125 nan 8.150 nan 0.000 0.443 145 A N -0.036 122.765 122.820 -0.031 0.000 1.917 145 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 145 A C 1.811 179.384 177.584 -0.019 0.000 1.182 145 A CA 2.343 54.371 52.037 -0.015 0.000 0.633 145 A CB -0.851 18.142 19.000 -0.012 0.000 0.819 145 A HN 0.546 nan 8.150 nan 0.000 0.448 146 D N -0.497 119.882 120.400 -0.035 0.000 2.265 146 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 146 D C 1.715 177.999 176.300 -0.027 0.000 0.977 146 D CA 1.389 55.367 54.000 -0.035 0.000 0.871 146 D CB -0.158 40.613 40.800 -0.049 0.000 0.925 146 D HN 0.524 nan 8.370 nan 0.000 0.485 147 K N -1.041 119.347 120.400 -0.021 0.000 2.432 147 K HA 0.046 4.365 4.320 -0.001 0.000 0.196 147 K C 1.121 177.714 176.600 -0.011 0.000 1.038 147 K CA 0.354 56.631 56.287 -0.016 0.000 0.986 147 K CB 0.489 32.981 32.500 -0.012 0.000 0.782 147 K HN 0.233 nan 8.250 nan 0.000 0.485 148 I N -1.482 119.082 120.570 -0.009 0.000 3.366 148 I HA 0.027 4.197 4.170 -0.001 0.000 0.267 148 I C 0.740 176.853 176.117 -0.007 0.000 1.149 148 I CA 0.304 61.601 61.300 -0.005 0.000 1.436 148 I CB 0.696 38.696 38.000 0.000 0.000 1.379 148 I HN -0.198 nan 8.210 nan 0.000 0.460 149 S N -0.480 115.216 115.700 -0.007 0.000 2.732 149 S HA 0.269 4.738 4.470 -0.001 0.000 0.293 149 S C -0.451 174.141 174.600 -0.012 0.000 1.159 149 S CA -0.443 57.752 58.200 -0.008 0.000 0.847 149 S CB 1.096 64.294 63.200 -0.003 0.000 1.169 149 S HN 0.388 nan 8.310 nan 0.000 0.501 150 D N -0.021 120.371 120.400 -0.012 0.000 2.360 150 D HA 0.062 4.702 4.640 -0.001 0.000 0.210 150 D C 0.188 176.483 176.300 -0.007 0.000 1.047 150 D CA 0.157 54.149 54.000 -0.015 0.000 0.854 150 D CB 0.157 40.948 40.800 -0.015 0.000 0.936 150 D HN 0.604 nan 8.370 nan 0.000 0.514 151 Q N 0.199 119.996 119.800 -0.005 0.000 2.416 151 Q HA 0.569 4.908 4.340 -0.001 0.000 0.281 151 Q C -0.957 175.047 176.000 0.007 0.000 1.067 151 Q CA -1.178 54.623 55.803 -0.003 0.000 0.809 151 Q CB 2.745 31.471 28.738 -0.022 0.000 1.418 151 Q HN -0.029 nan 8.270 nan 0.000 0.411 152 V N -1.359 118.567 119.914 0.019 0.000 3.040 152 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 152 V C -0.712 175.415 176.094 0.055 0.000 1.115 152 V CA -1.064 61.276 62.300 0.068 0.000 0.998 152 V CB 1.760 33.679 31.823 0.160 0.000 1.042 152 V HN 0.856 nan 8.190 nan 0.000 0.433 153 I N 2.192 122.839 120.570 0.129 0.000 2.377 153 I HA 0.459 4.628 4.170 -0.001 0.000 0.293 153 I C -0.689 175.685 176.117 0.428 0.000 0.987 153 I CA -0.153 61.237 61.300 0.151 0.000 1.185 153 I CB 1.467 39.517 38.000 0.084 0.000 1.341 153 I HN 0.555 nan 8.210 nan 0.000 0.455 154 F N 6.067 126.159 119.950 0.237 0.000 2.361 154 F HA 0.505 5.031 4.527 -0.002 0.000 0.364 154 F C 0.526 176.488 175.800 0.271 0.000 1.120 154 F CA -0.834 57.363 58.000 0.329 0.000 1.102 154 F CB 1.019 40.398 39.000 0.632 0.000 1.183 154 F HN 0.335 nan 8.300 nan 0.000 0.476 155 R N 2.047 122.725 120.500 0.297 0.000 2.589 155 R HA 0.573 4.912 4.340 -0.001 0.000 0.293 155 R C -1.015 175.477 176.300 0.321 0.000 0.963 155 R CA -0.523 55.720 56.100 0.239 0.000 0.905 155 R CB 2.231 32.601 30.300 0.117 0.000 1.144 155 R HN 0.568 nan 8.270 nan 0.000 0.459 156 S N 1.935 117.839 115.700 0.341 0.000 2.543 156 S HA 0.494 4.963 4.470 -0.001 0.000 0.271 156 S C -1.897 172.889 174.600 0.311 0.000 1.148 156 S CA -0.695 57.763 58.200 0.431 0.000 0.914 156 S CB 1.149 64.661 63.200 0.519 0.000 1.096 156 S HN 0.753 nan 8.310 nan 0.000 0.471 157 D N 2.280 122.892 120.400 0.354 0.000 2.970 157 D HA 0.388 5.028 4.640 -0.001 0.000 0.344 157 D C 0.268 176.738 176.300 0.284 0.000 1.365 157 D CA -0.633 53.504 54.000 0.228 0.000 0.910 157 D CB 0.058 40.950 40.800 0.153 0.000 1.445 157 D HN 0.234 nan 8.370 nan 0.000 0.532 158 K N -0.247 120.255 120.400 0.170 0.000 2.211 158 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 158 K C 1.423 178.174 176.600 0.252 0.000 1.047 158 K CA 1.189 57.578 56.287 0.170 0.000 0.935 158 K CB -0.204 32.348 32.500 0.086 0.000 0.728 158 K HN 0.469 nan 8.250 nan 0.000 0.452 159 E N 0.157 120.491 120.200 0.223 0.000 2.072 159 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 159 E C 1.361 178.118 176.600 0.261 0.000 0.985 159 E CA 1.080 57.605 56.400 0.208 0.000 0.801 159 E CB 0.017 29.803 29.700 0.144 0.000 0.750 159 E HN 0.378 nan 8.360 nan 0.000 0.452 160 G N 0.150 109.129 108.800 0.299 0.000 2.356 160 G HA2 0.136 4.095 3.960 -0.001 0.000 0.266 160 G HA3 0.136 4.095 3.960 -0.001 0.000 0.266 160 G C -1.844 173.080 174.900 0.040 0.000 1.312 160 G CA -0.528 44.554 45.100 -0.031 0.000 0.922 160 G HN 0.078 nan 8.290 nan 0.000 0.480 161 F N 1.536 121.288 119.950 -0.330 0.000 2.443 161 F HA 0.896 5.423 4.527 -0.000 0.000 0.335 161 F C 0.245 176.092 175.800 0.078 0.000 1.104 161 F CA -0.995 56.944 58.000 -0.101 0.000 1.013 161 F CB 1.627 40.500 39.000 -0.211 0.000 1.136 161 F HN 0.512 nan 8.300 nan 0.000 0.470 162 R N 6.160 126.323 120.500 -0.562 0.000 2.673 162 R HA 0.627 4.967 4.340 -0.001 0.000 0.281 162 R C -1.554 174.422 176.300 -0.539 0.000 0.991 162 R CA -0.871 54.991 56.100 -0.396 0.000 0.896 162 R CB 2.339 32.577 30.300 -0.102 0.000 1.201 162 R HN 0.660 nan 8.270 nan 0.000 0.457 163 I N 3.059 123.496 120.570 -0.221 0.000 2.410 163 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 163 I C -0.319 175.845 176.117 0.079 0.000 1.009 163 I CA -0.493 60.793 61.300 -0.023 0.000 1.111 163 I CB 1.736 39.709 38.000 -0.044 0.000 1.262 163 I HN 0.587 nan 8.210 nan 0.000 0.443 164 E N 5.968 126.230 120.200 0.103 0.000 2.266 164 E HA 0.873 5.222 4.350 -0.001 0.000 0.268 164 E C -1.424 175.216 176.600 0.067 0.000 0.879 164 E CA -1.165 55.276 56.400 0.068 0.000 0.762 164 E CB 2.838 32.560 29.700 0.037 0.000 1.199 164 E HN 0.534 nan 8.360 nan 0.000 0.422 165 A N 2.295 125.141 122.820 0.043 0.000 2.414 165 A HA 0.669 4.988 4.320 -0.001 0.000 0.306 165 A C -1.227 176.367 177.584 0.016 0.000 1.054 165 A CA -0.960 51.095 52.037 0.029 0.000 0.724 165 A CB 1.437 20.452 19.000 0.025 0.000 1.267 165 A HN 0.504 nan 8.150 nan 0.000 0.418 166 K N 0.699 121.104 120.400 0.008 0.000 2.378 166 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 166 K C 0.319 176.918 176.600 -0.001 0.000 0.931 166 K CA -0.038 56.251 56.287 0.002 0.000 0.794 166 K CB 2.327 34.827 32.500 0.000 0.000 1.181 166 K HN 0.897 nan 8.250 nan 0.000 0.425 167 G N 0.203 109.002 108.800 -0.002 0.000 2.753 167 G HA2 0.147 4.106 3.960 -0.001 0.000 0.285 167 G HA3 0.147 4.106 3.960 -0.001 0.000 0.285 167 G C -0.247 174.650 174.900 -0.004 0.000 1.344 167 G CA -0.595 44.503 45.100 -0.004 0.000 1.050 167 G HN 0.609 nan 8.290 nan 0.000 0.532 168 D N -1.116 119.281 120.400 -0.005 0.000 2.234 168 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 168 D C 1.774 178.071 176.300 -0.005 0.000 0.962 168 D CA 0.696 54.693 54.000 -0.005 0.000 0.855 168 D CB 0.642 41.439 40.800 -0.005 0.000 0.951 168 D HN 0.093 nan 8.370 nan 0.000 0.500 169 V N 0.756 120.668 119.914 -0.004 0.000 3.548 169 V HA 0.065 4.185 4.120 -0.001 0.000 0.279 169 V C -1.035 175.057 176.094 -0.003 0.000 1.446 169 V CA 0.247 62.545 62.300 -0.004 0.000 1.023 169 V CB 0.530 32.350 31.823 -0.004 0.000 0.820 169 V HN 0.123 nan 8.190 nan 0.000 0.438 170 D N -0.347 120.051 120.400 -0.003 0.000 2.626 170 D HA 0.591 5.231 4.640 -0.001 0.000 0.278 170 D C -0.739 175.561 176.300 -0.001 0.000 1.211 170 D CA 0.014 54.013 54.000 -0.002 0.000 0.903 170 D CB 1.857 42.656 40.800 -0.001 0.000 1.408 170 D HN 0.203 nan 8.370 nan 0.000 0.454 171 S N -1.089 114.612 115.700 0.001 0.000 2.596 171 S HA 0.744 5.214 4.470 -0.001 0.000 0.270 171 S C -1.247 173.358 174.600 0.008 0.000 1.155 171 S CA -0.929 57.273 58.200 0.004 0.000 0.827 171 S CB 1.357 64.557 63.200 0.001 0.000 1.130 171 S HN 0.682 nan 8.310 nan 0.000 0.467 172 I N 1.013 121.592 120.570 0.014 0.000 2.686 172 I HA 0.728 4.897 4.170 -0.001 0.000 0.295 172 I C -1.812 174.326 176.117 0.035 0.000 1.114 172 I CA -0.805 60.510 61.300 0.025 0.000 1.038 172 I CB 2.062 40.079 38.000 0.028 0.000 1.238 172 I HN 0.674 nan 8.210 nan 0.000 0.420 173 V N 7.177 127.116 119.914 0.041 0.000 2.569 173 V HA 0.354 4.474 4.120 -0.001 0.000 0.301 173 V C -0.887 175.257 176.094 0.083 0.000 1.044 173 V CA -0.592 61.735 62.300 0.045 0.000 0.874 173 V CB 1.660 33.481 31.823 -0.004 0.000 1.002 173 V HN 0.518 nan 8.190 nan 0.000 0.424 174 F N 5.163 125.088 119.950 -0.041 0.000 2.410 174 F HA 0.765 5.291 4.527 -0.001 0.000 0.349 174 F C -0.399 175.384 175.800 -0.029 0.000 1.117 174 F CA 0.010 57.984 58.000 -0.043 0.000 1.104 174 F CB 0.840 39.793 39.000 -0.078 0.000 1.122 174 F HN 0.692 nan 8.300 nan 0.000 0.483 175 H N 6.631 125.229 119.070 -0.788 0.000 2.856 175 H HA 0.592 5.147 4.556 -0.001 0.000 0.355 175 H C -1.638 173.301 175.328 -0.648 0.000 1.079 175 H CA -0.948 54.755 56.048 -0.575 0.000 1.240 175 H CB 1.331 30.918 29.762 -0.292 0.000 1.701 175 H HN 0.746 nan 8.280 nan 0.000 0.527 176 M N 3.995 123.024 119.600 -0.952 0.000 2.326 176 M HA 0.264 4.743 4.480 -0.001 0.000 0.292 176 M C -0.327 175.543 176.300 -0.716 0.000 1.081 176 M CA -0.924 53.937 55.300 -0.732 0.000 0.919 176 M CB 2.446 34.819 32.600 -0.378 0.000 1.634 176 M HN 0.821 nan 8.290 nan 0.000 0.451 177 T N -2.396 111.824 114.554 -0.557 0.000 2.862 177 T HA 0.278 4.627 4.350 -0.001 0.000 0.276 177 T C 0.889 175.435 174.700 -0.256 0.000 0.974 177 T CA -0.504 61.395 62.100 -0.335 0.000 0.966 177 T CB 1.430 70.191 68.868 -0.179 0.000 1.072 177 T HN 0.839 nan 8.240 nan 0.000 0.538 178 E N 0.154 120.299 120.200 -0.092 0.000 2.130 178 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 178 E C 1.885 178.492 176.600 0.012 0.000 0.998 178 E CA 1.830 58.270 56.400 0.067 0.000 0.806 178 E CB -0.561 29.307 29.700 0.281 0.000 0.738 178 E HN 0.798 nan 8.360 nan 0.000 0.459 179 T N 0.711 115.256 114.554 -0.015 0.000 2.684 179 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 179 T C 1.509 176.183 174.700 -0.043 0.000 1.036 179 T CA 1.810 63.898 62.100 -0.021 0.000 1.148 179 T CB -0.252 68.600 68.868 -0.026 0.000 0.863 179 T HN 0.334 nan 8.240 nan 0.000 0.436 180 E N 0.371 120.520 120.200 -0.085 0.000 2.158 180 E HA 0.110 4.459 4.350 -0.001 0.000 0.191 180 E C 0.390 176.946 176.600 -0.072 0.000 0.982 180 E CA 0.190 56.536 56.400 -0.089 0.000 0.823 180 E CB -0.118 29.497 29.700 -0.142 0.000 0.766 180 E HN 0.425 nan 8.360 nan 0.000 0.468 181 L N 1.112 122.278 121.223 -0.095 0.000 2.452 181 L HA 0.082 4.422 4.340 -0.001 0.000 0.267 181 L C 1.434 178.288 176.870 -0.028 0.000 1.188 181 L CA -0.194 54.602 54.840 -0.073 0.000 0.821 181 L CB 0.648 42.623 42.059 -0.139 0.000 1.102 181 L HN 0.038 nan 8.230 nan 0.000 0.470 182 I N 0.029 120.584 120.570 -0.025 0.000 2.252 182 I HA -0.115 4.054 4.170 -0.001 0.000 0.245 182 I C 0.947 177.064 176.117 -0.001 0.000 1.102 182 I CA 1.385 62.675 61.300 -0.017 0.000 1.385 182 I CB 0.051 38.034 38.000 -0.028 0.000 1.064 182 I HN 0.647 nan 8.210 nan 0.000 0.414 183 E N -0.242 119.962 120.200 0.008 0.000 2.343 183 E HA 0.383 4.732 4.350 -0.001 0.000 0.278 183 E C -1.778 174.905 176.600 0.137 0.000 0.910 183 E CA -0.621 55.803 56.400 0.040 0.000 0.757 183 E CB 2.392 32.088 29.700 -0.006 0.000 1.218 183 E HN -0.096 nan 8.360 nan 0.000 0.435 184 F N 4.463 124.375 119.950 -0.062 0.000 2.651 184 F HA 0.253 4.779 4.527 -0.001 0.000 0.329 184 F C -0.391 175.389 175.800 -0.033 0.000 1.186 184 F CA -0.898 57.069 58.000 -0.056 0.000 1.046 184 F CB 1.243 40.222 39.000 -0.035 0.000 1.296 184 F HN 0.513 nan 8.300 nan 0.000 0.497 185 N N 2.836 121.206 118.700 -0.549 0.000 2.336 185 N HA 0.165 4.904 4.740 -0.001 0.000 0.189 185 N C 1.245 176.365 175.510 -0.651 0.000 1.113 185 N CA 0.655 53.429 53.050 -0.459 0.000 0.858 185 N CB 0.139 38.473 38.487 -0.256 0.000 0.970 185 N HN 1.112 nan 8.380 nan 0.000 0.471 186 G N -0.563 107.383 108.800 -1.423 0.000 2.203 186 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.263 186 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.263 186 G C 0.432 175.101 174.900 -0.385 0.000 1.012 186 G CA 0.289 44.835 45.100 -0.924 0.000 0.749 186 G HN 0.777 nan 8.290 nan 0.000 0.512 187 G N -0.672 107.917 108.800 -0.350 0.000 2.491 187 G HA2 0.457 4.417 3.960 -0.001 0.000 0.242 187 G HA3 0.457 4.417 3.960 -0.001 0.000 0.242 187 G C 0.036 174.937 174.900 0.002 0.000 1.266 187 G CA -0.291 44.737 45.100 -0.120 0.000 0.844 187 G HN 0.480 nan 8.290 nan 0.000 0.571 188 E N 0.078 120.294 120.200 0.028 0.000 2.167 188 E HA 0.514 4.863 4.350 -0.001 0.000 0.284 188 E C -0.030 176.627 176.600 0.095 0.000 1.016 188 E CA -0.152 56.293 56.400 0.076 0.000 0.817 188 E CB 1.492 31.224 29.700 0.054 0.000 1.080 188 E HN 0.615 nan 8.360 nan 0.000 0.397 189 A N 4.055 126.965 122.820 0.149 0.000 2.589 189 A HA 0.627 4.947 4.320 -0.001 0.000 0.296 189 A C -1.124 176.585 177.584 0.208 0.000 1.062 189 A CA -0.711 51.428 52.037 0.171 0.000 0.686 189 A CB 1.861 20.981 19.000 0.201 0.000 1.282 189 A HN 0.550 nan 8.150 nan 0.000 0.404 190 R N 1.465 122.075 120.500 0.184 0.000 2.518 190 R HA 0.632 4.971 4.340 -0.001 0.000 0.287 190 R C -1.688 174.683 176.300 0.119 0.000 1.135 190 R CA -0.006 56.194 56.100 0.167 0.000 0.967 190 R CB 1.697 32.063 30.300 0.110 0.000 1.212 190 R HN 0.806 nan 8.270 nan 0.000 0.422 191 S N 3.754 119.518 115.700 0.106 0.000 2.564 191 S HA 0.529 4.998 4.470 -0.001 0.000 0.274 191 S C -1.135 173.192 174.600 -0.456 0.000 1.124 191 S CA -0.754 57.347 58.200 -0.164 0.000 0.869 191 S CB 2.234 65.379 63.200 -0.091 0.000 1.105 191 S HN 0.690 nan 8.310 nan 0.000 0.472 192 M N 2.641 121.789 119.600 -0.753 0.000 2.364 192 M HA 0.744 5.223 4.480 -0.001 0.000 0.334 192 M C -2.125 173.535 176.300 -1.066 0.000 1.107 192 M CA -0.246 54.665 55.300 -0.649 0.000 0.988 192 M CB 0.613 33.028 32.600 -0.309 0.000 1.673 192 M HN 0.627 nan 8.290 nan 0.000 0.441 193 F N 0.952 120.786 119.950 -0.194 0.000 2.603 193 F HA 0.540 5.067 4.527 -0.001 0.000 0.317 193 F C 0.015 175.739 175.800 -0.127 0.000 1.066 193 F CA -0.995 56.888 58.000 -0.196 0.000 0.941 193 F CB 2.082 40.883 39.000 -0.332 0.000 1.291 193 F HN 0.603 nan 8.300 nan 0.000 0.472 194 S N 0.601 116.378 115.700 0.129 0.000 2.505 194 S HA 0.220 4.690 4.470 -0.001 0.000 0.276 194 S C 0.637 175.272 174.600 0.058 0.000 1.274 194 S CA -0.698 57.557 58.200 0.092 0.000 1.053 194 S CB 1.061 64.362 63.200 0.169 0.000 0.919 194 S HN 0.505 nan 8.310 nan 0.000 0.490 195 V N 3.447 123.369 119.914 0.013 0.000 2.469 195 V HA -0.155 3.964 4.120 -0.001 0.000 0.251 195 V C 2.167 178.215 176.094 -0.077 0.000 1.064 195 V CA 2.162 64.448 62.300 -0.024 0.000 1.066 195 V CB -0.734 31.073 31.823 -0.026 0.000 0.667 195 V HN 0.871 nan 8.190 nan 0.000 0.461 196 D N -1.030 119.319 120.400 -0.085 0.000 2.144 196 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 196 D C 2.060 178.184 176.300 -0.294 0.000 0.984 196 D CA 1.543 55.440 54.000 -0.172 0.000 0.834 196 D CB -0.135 40.557 40.800 -0.180 0.000 0.955 196 D HN 0.530 nan 8.370 nan 0.000 0.465 197 Y N 1.202 121.280 120.300 -0.371 0.000 2.200 197 Y HA -0.085 4.465 4.550 -0.001 0.000 0.290 197 Y C 2.595 177.798 175.900 -1.162 0.000 1.137 197 Y CA 0.629 58.280 58.100 -0.749 0.000 1.163 197 Y CB -0.313 37.735 38.460 -0.686 0.000 0.988 197 Y HN -0.107 nan 8.280 nan 0.000 0.518 198 L N -0.237 120.689 121.223 -0.496 0.000 2.042 198 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 198 L C 2.259 179.046 176.870 -0.139 0.000 1.076 198 L CA 1.553 56.251 54.840 -0.237 0.000 0.749 198 L CB -0.548 41.528 42.059 0.027 0.000 0.893 198 L HN 0.148 nan 8.230 nan 0.000 0.432 199 K N -0.156 120.140 120.400 -0.172 0.000 2.032 199 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 199 K C 2.144 178.670 176.600 -0.122 0.000 1.048 199 K CA 1.464 57.678 56.287 -0.121 0.000 0.927 199 K CB -0.084 32.342 32.500 -0.123 0.000 0.712 199 K HN 0.045 nan 8.250 nan 0.000 0.441 200 E N 0.366 120.437 120.200 -0.216 0.000 2.110 200 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 200 E C 1.576 178.127 176.600 -0.082 0.000 0.988 200 E CA 1.352 57.645 56.400 -0.178 0.000 0.804 200 E CB -0.152 29.394 29.700 -0.256 0.000 0.745 200 E HN 0.305 nan 8.360 nan 0.000 0.458 201 F N -0.761 119.014 119.950 -0.291 0.000 2.113 201 F HA -0.230 4.297 4.527 -0.001 0.000 0.297 201 F C 2.440 178.068 175.800 -0.285 0.000 1.103 201 F CA 0.442 58.139 58.000 -0.505 0.000 1.248 201 F CB -0.354 38.398 39.000 -0.413 0.000 0.999 201 F HN 0.100 nan 8.300 nan 0.000 0.475 202 C N 0.614 119.963 119.300 0.082 0.000 2.409 202 C HA -0.152 4.307 4.460 -0.001 0.000 0.284 202 C C 2.371 177.325 174.990 -0.059 0.000 1.354 202 C CA 0.706 59.739 59.018 0.026 0.000 1.787 202 C CB -1.203 26.615 27.740 0.130 0.000 1.900 202 C HN 0.374 nan 8.230 nan 0.000 0.520 203 K N 0.084 120.456 120.400 -0.047 0.000 2.360 203 K HA -0.081 4.238 4.320 -0.001 0.000 0.201 203 K C 1.640 178.217 176.600 -0.038 0.000 1.046 203 K CA 0.749 57.018 56.287 -0.030 0.000 0.945 203 K CB -0.130 32.359 32.500 -0.019 0.000 0.750 203 K HN 0.391 nan 8.250 nan 0.000 0.464 204 V N 0.115 119.973 119.914 -0.094 0.000 3.647 204 V HA 0.201 4.320 4.120 -0.001 0.000 0.279 204 V C -0.023 175.981 176.094 -0.150 0.000 1.314 204 V CA 0.121 62.361 62.300 -0.100 0.000 1.125 204 V CB 0.237 32.019 31.823 -0.068 0.000 0.907 204 V HN 0.229 nan 8.190 nan 0.000 0.434 205 A N -1.339 121.379 122.820 -0.170 0.000 2.479 205 A HA 0.938 5.258 4.320 -0.001 0.000 0.296 205 A C -0.062 177.532 177.584 0.017 0.000 1.121 205 A CA 0.004 51.995 52.037 -0.077 0.000 0.743 205 A CB 1.861 20.798 19.000 -0.104 0.000 1.323 205 A HN 0.517 nan 8.150 nan 0.000 0.415 206 G N -0.871 107.965 108.800 0.060 0.000 2.721 206 G HA2 0.527 4.486 3.960 -0.001 0.000 0.296 206 G HA3 0.527 4.486 3.960 -0.001 0.000 0.296 206 G C -0.629 174.317 174.900 0.076 0.000 1.383 206 G CA -0.297 44.840 45.100 0.061 0.000 0.788 206 G HN 0.873 nan 8.290 nan 0.000 0.500 207 S N -0.803 114.933 115.700 0.061 0.000 2.549 207 S HA 0.414 4.883 4.470 -0.001 0.000 0.286 207 S C 1.413 176.041 174.600 0.047 0.000 1.314 207 S CA 1.687 59.921 58.200 0.057 0.000 1.062 207 S CB 0.713 63.941 63.200 0.045 0.000 0.865 207 S HN 2.202 nan 8.310 nan 0.000 0.498 208 G N 3.392 112.220 108.800 0.046 0.000 2.254 208 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.225 208 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.225 208 G C -0.329 174.593 174.900 0.038 0.000 1.003 208 G CA -0.175 44.946 45.100 0.035 0.000 0.622 208 G HN 0.640 nan 8.290 nan 0.000 0.507 209 D N 0.581 121.016 120.400 0.059 0.000 2.255 209 D HA 0.511 5.150 4.640 -0.001 0.000 0.249 209 D C 0.200 176.541 176.300 0.068 0.000 1.078 209 D CA -0.272 53.773 54.000 0.074 0.000 0.896 209 D CB 2.060 42.928 40.800 0.115 0.000 1.194 209 D HN 0.235 nan 8.370 nan 0.000 0.429 210 L N 2.444 123.689 121.223 0.036 0.000 2.326 210 L HA 0.330 4.670 4.340 -0.001 0.000 0.278 210 L C -1.062 175.758 176.870 -0.083 0.000 1.092 210 L CA -0.462 54.365 54.840 -0.022 0.000 0.810 210 L CB 0.982 43.019 42.059 -0.036 0.000 1.153 210 L HN 0.215 nan 8.230 nan 0.000 0.439 211 L N 4.208 125.313 121.223 -0.197 0.000 2.356 211 L HA 0.626 4.965 4.340 -0.001 0.000 0.277 211 L C -0.739 175.867 176.870 -0.441 0.000 0.996 211 L CA 0.152 54.718 54.840 -0.456 0.000 0.822 211 L CB 2.019 43.693 42.059 -0.642 0.000 1.256 211 L HN 0.632 nan 8.230 nan 0.000 0.413 212 T N 6.389 120.656 114.554 -0.479 0.000 2.770 212 T HA 0.611 4.960 4.350 -0.001 0.000 0.283 212 T C -0.153 174.207 174.700 -0.566 0.000 0.988 212 T CA -0.101 61.726 62.100 -0.455 0.000 0.957 212 T CB 0.704 69.368 68.868 -0.339 0.000 0.930 212 T HN 0.424 nan 8.240 nan 0.000 0.443 213 I N 3.782 123.993 120.570 -0.597 0.000 2.354 213 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 213 I C -0.037 175.769 176.117 -0.517 0.000 0.989 213 I CA -0.883 60.108 61.300 -0.517 0.000 1.188 213 I CB 0.975 38.646 38.000 -0.548 0.000 1.342 213 I HN 0.516 nan 8.210 nan 0.000 0.457 214 H N 6.877 125.891 119.070 -0.095 0.000 2.638 214 H HA 0.457 5.012 4.556 -0.001 0.000 0.303 214 H C -1.011 174.347 175.328 0.050 0.000 1.034 214 H CA -0.633 55.397 56.048 -0.031 0.000 1.225 214 H CB 2.028 31.771 29.762 -0.032 0.000 1.394 214 H HN 0.321 nan 8.280 nan 0.000 0.477 215 L N 2.532 123.858 121.223 0.173 0.000 2.362 215 L HA 0.701 5.041 4.340 -0.001 0.000 0.271 215 L C 0.118 177.113 176.870 0.210 0.000 1.002 215 L CA -0.247 54.746 54.840 0.255 0.000 0.818 215 L CB 2.061 44.319 42.059 0.330 0.000 1.298 215 L HN 0.690 nan 8.230 nan 0.000 0.420 216 G N 1.079 110.024 108.800 0.243 0.000 3.176 216 G HA2 0.546 4.505 3.960 -0.001 0.000 0.272 216 G HA3 0.546 4.505 3.960 -0.001 0.000 0.272 216 G C -1.368 173.650 174.900 0.196 0.000 1.349 216 G CA -0.515 44.674 45.100 0.148 0.000 0.953 216 G HN 0.459 nan 8.290 nan 0.000 0.559 217 T N 1.967 116.607 114.554 0.143 0.000 2.770 217 T HA 0.326 4.675 4.350 -0.001 0.000 0.297 217 T C -0.031 174.802 174.700 0.221 0.000 0.997 217 T CA -0.285 61.907 62.100 0.154 0.000 0.949 217 T CB 0.471 69.398 68.868 0.099 0.000 0.941 217 T HN 0.565 nan 8.240 nan 0.000 0.457 218 N N 1.756 120.546 118.700 0.149 0.000 2.727 218 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 218 N C -0.999 174.606 175.510 0.158 0.000 1.048 218 N CA 0.939 54.040 53.050 0.085 0.000 0.714 218 N CB -1.277 37.240 38.487 0.051 0.000 0.959 218 N HN 0.636 nan 8.380 nan 0.000 0.544 219 Y N -0.572 119.769 120.300 0.068 0.000 2.602 219 Y HA 0.494 5.044 4.550 -0.001 0.000 0.342 219 Y C -2.010 174.018 175.900 0.214 0.000 1.029 219 Y CA -1.884 56.282 58.100 0.111 0.000 1.080 219 Y CB 1.587 40.112 38.460 0.108 0.000 1.284 219 Y HN -0.151 nan 8.280 nan 0.000 0.485 220 P HA 0.043 nan 4.420 nan 0.000 0.269 220 P C -1.188 176.310 177.300 0.330 0.000 1.217 220 P CA -0.004 63.285 63.100 0.314 0.000 0.783 220 P CB 0.679 32.480 31.700 0.169 0.000 0.898 221 V N 2.601 122.601 119.914 0.143 0.000 2.547 221 V HA 0.419 4.539 4.120 -0.001 0.000 0.299 221 V C -0.257 175.854 176.094 0.028 0.000 1.040 221 V CA -0.810 61.505 62.300 0.025 0.000 0.913 221 V CB 1.154 32.750 31.823 -0.379 0.000 0.992 221 V HN 0.370 nan 8.190 nan 0.000 0.449 222 R N 6.241 126.791 120.500 0.083 0.000 2.295 222 R HA 0.566 4.905 4.340 -0.001 0.000 0.324 222 R C -1.266 175.034 176.300 0.001 0.000 0.968 222 R CA -0.476 55.668 56.100 0.075 0.000 0.837 222 R CB 1.301 31.696 30.300 0.158 0.000 1.133 222 R HN 0.613 nan 8.270 nan 0.000 0.450 223 L N 4.208 125.399 121.223 -0.053 0.000 2.313 223 L HA 0.375 4.715 4.340 -0.001 0.000 0.273 223 L C -0.548 176.169 176.870 -0.256 0.000 1.028 223 L CA -0.895 53.810 54.840 -0.225 0.000 0.871 223 L CB 1.633 43.633 42.059 -0.099 0.000 1.242 223 L HN 0.305 nan 8.230 nan 0.000 0.434 224 V N 3.409 123.121 119.914 -0.337 0.000 2.320 224 V HA 0.286 4.405 4.120 -0.001 0.000 0.265 224 V C -0.061 175.827 176.094 -0.342 0.000 1.048 224 V CA -0.219 61.949 62.300 -0.220 0.000 0.865 224 V CB 0.267 32.035 31.823 -0.090 0.000 1.043 224 V HN 0.344 nan 8.190 nan 0.000 0.474 225 F N 2.606 122.510 119.950 -0.077 0.000 2.404 225 F HA 0.419 4.945 4.527 -0.001 0.000 0.345 225 F C 0.906 176.672 175.800 -0.057 0.000 1.110 225 F CA -0.384 57.581 58.000 -0.059 0.000 1.130 225 F CB 1.095 40.087 39.000 -0.014 0.000 1.129 225 F HN 0.441 nan 8.300 nan 0.000 0.500 226 E N 5.228 125.490 120.200 0.103 0.000 2.101 226 E HA 0.427 4.776 4.350 -0.001 0.000 0.260 226 E C -0.872 175.765 176.600 0.061 0.000 0.897 226 E CA -0.318 56.110 56.400 0.048 0.000 0.744 226 E CB 1.111 30.812 29.700 0.003 0.000 1.140 226 E HN 0.490 nan 8.360 nan 0.000 0.419 227 L N 0.851 122.102 121.223 0.047 0.000 2.298 227 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 227 L C 0.434 177.302 176.870 -0.003 0.000 1.010 227 L CA -1.359 53.499 54.840 0.030 0.000 0.812 227 L CB 1.160 43.234 42.059 0.024 0.000 1.331 227 L HN 0.180 nan 8.230 nan 0.000 0.450 228 V N 0.814 120.722 119.914 -0.009 0.000 5.616 228 V HA -0.226 3.893 4.120 -0.001 0.000 0.301 228 V C 1.084 177.165 176.094 -0.022 0.000 0.564 228 V CA 1.003 63.289 62.300 -0.023 0.000 0.653 228 V CB -2.446 29.349 31.823 -0.046 0.000 0.372 228 V HN 1.261 nan 8.190 nan 0.000 1.029 229 G N -0.457 108.337 108.800 -0.009 0.000 2.295 229 G HA2 0.153 4.112 3.960 -0.001 0.000 0.287 229 G HA3 0.153 4.112 3.960 -0.001 0.000 0.287 229 G C 1.580 176.472 174.900 -0.013 0.000 1.055 229 G CA 0.827 45.922 45.100 -0.009 0.000 0.922 229 G HN 2.679 nan 8.290 nan 0.000 0.503 230 G N -1.293 107.499 108.800 -0.012 0.000 2.162 230 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 230 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 230 G C 1.114 175.997 174.900 -0.030 0.000 0.976 230 G CA 1.148 46.238 45.100 -0.017 0.000 0.655 230 G HN 0.973 nan 8.290 nan 0.000 0.533 231 R N -0.020 120.455 120.500 -0.042 0.000 2.246 231 R HA 0.503 4.842 4.340 -0.001 0.000 0.199 231 R C 1.124 177.371 176.300 -0.088 0.000 0.984 231 R CA 1.066 57.125 56.100 -0.069 0.000 1.015 231 R CB 0.353 30.603 30.300 -0.084 0.000 0.930 231 R HN 0.734 nan 8.270 nan 0.000 0.475 232 A N 1.259 124.040 122.820 -0.065 0.000 2.475 232 A HA 0.542 4.861 4.320 -0.001 0.000 0.301 232 A C -1.312 176.252 177.584 -0.034 0.000 1.059 232 A CA -0.697 51.301 52.037 -0.065 0.000 0.710 232 A CB 1.789 20.743 19.000 -0.076 0.000 1.288 232 A HN 0.034 nan 8.150 nan 0.000 0.408 233 K N 1.463 121.842 120.400 -0.035 0.000 2.463 233 K HA 0.630 4.949 4.320 -0.001 0.000 0.255 233 K C -1.864 174.709 176.600 -0.044 0.000 0.942 233 K CA -0.367 55.908 56.287 -0.020 0.000 0.814 233 K CB 1.741 34.230 32.500 -0.019 0.000 1.122 233 K HN 0.447 nan 8.250 nan 0.000 0.425 234 V N 4.065 123.968 119.914 -0.018 0.000 2.407 234 V HA 0.296 4.415 4.120 -0.001 0.000 0.291 234 V C -0.642 175.407 176.094 -0.076 0.000 1.018 234 V CA -0.753 61.485 62.300 -0.104 0.000 0.842 234 V CB 1.357 33.102 31.823 -0.130 0.000 0.996 234 V HN 0.810 nan 8.190 nan 0.000 0.426 235 E N 4.126 124.201 120.200 -0.209 0.000 2.158 235 E HA 0.524 4.874 4.350 -0.001 0.000 0.271 235 E C -1.830 174.566 176.600 -0.340 0.000 0.911 235 E CA -0.581 55.719 56.400 -0.166 0.000 0.767 235 E CB 1.424 31.065 29.700 -0.098 0.000 1.120 235 E HN 0.647 nan 8.360 nan 0.000 0.405 236 Y N 3.738 123.937 120.300 -0.169 0.000 2.364 236 Y HA 0.443 4.993 4.550 -0.001 0.000 0.340 236 Y C -0.138 175.599 175.900 -0.271 0.000 0.975 236 Y CA -0.891 56.963 58.100 -0.410 0.000 1.089 236 Y CB 1.528 39.384 38.460 -1.007 0.000 1.192 236 Y HN 0.416 nan 8.280 nan 0.000 0.454 237 I N 5.199 125.758 120.570 -0.018 0.000 2.389 237 I HA 0.298 4.467 4.170 -0.001 0.000 0.288 237 I C -1.312 174.841 176.117 0.059 0.000 0.999 237 I CA -0.808 60.505 61.300 0.020 0.000 1.129 237 I CB 1.648 39.663 38.000 0.024 0.000 1.288 237 I HN 0.326 nan 8.210 nan 0.000 0.444 238 L N 6.687 127.946 121.223 0.061 0.000 2.356 238 L HA 0.757 5.096 4.340 -0.001 0.000 0.277 238 L C 0.105 177.034 176.870 0.099 0.000 0.996 238 L CA -0.227 54.651 54.840 0.063 0.000 0.822 238 L CB 1.530 43.655 42.059 0.110 0.000 1.256 238 L HN 0.686 nan 8.230 nan 0.000 0.413 239 A N 6.999 129.851 122.820 0.054 0.000 2.445 239 A HA 0.617 4.937 4.320 -0.001 0.000 0.242 239 A C -2.393 175.298 177.584 0.180 0.000 1.075 239 A CA -0.705 51.383 52.037 0.085 0.000 0.777 239 A CB -0.659 18.336 19.000 -0.007 0.000 1.013 239 A HN 0.612 nan 8.150 nan 0.000 0.493 240 P HA 0.450 nan 4.420 nan 0.000 0.280 240 P C -0.824 176.396 177.300 -0.134 0.000 1.272 240 P CA -0.691 62.347 63.100 -0.103 0.000 0.819 240 P CB 0.900 32.447 31.700 -0.254 0.000 1.122 241 R N 0.577 120.942 120.500 -0.224 0.000 2.393 241 R HA 0.493 4.833 4.340 -0.001 0.000 0.310 241 R C -0.100 176.111 176.300 -0.148 0.000 0.968 241 R CA -0.825 55.191 56.100 -0.141 0.000 0.867 241 R CB 0.339 30.572 30.300 -0.113 0.000 1.124 241 R HN 0.443 nan 8.270 nan 0.000 0.450 242 I N 3.510 124.023 120.570 -0.095 0.000 2.533 242 I HA -0.024 4.145 4.170 -0.001 0.000 0.284 242 I C 0.622 176.698 176.117 -0.068 0.000 1.109 242 I CA 0.455 61.709 61.300 -0.076 0.000 1.412 242 I CB 0.576 38.545 38.000 -0.051 0.000 1.396 242 I HN 0.414 nan 8.210 nan 0.000 0.543 243 E N 4.727 124.887 120.200 -0.067 0.000 2.398 243 E HA 0.125 4.474 4.350 -0.001 0.000 0.263 243 E C 0.055 176.635 176.600 -0.034 0.000 1.046 243 E CA -0.278 56.092 56.400 -0.051 0.000 0.908 243 E CB 0.791 30.464 29.700 -0.045 0.000 0.963 243 E HN 0.587 nan 8.360 nan 0.000 0.431 244 S N 0.000 115.684 115.700 -0.027 0.000 2.498 244 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 244 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 244 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517