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 3lx2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFEIVFDSAR EFESLIATLE KFFDEAVFQV NMEGIQMRAI DPSRVVLVDL DATA SEQUENCE NLPEMLFSKY SVESEEAIAF DLKRFLKVLK LARSRDTLVL RKGGENFLEV DATA SEQUENCE GLLGDENTWF KLPLIDANTP EIEIPSLPWT VKAVVLAGAL KRAVKAAKLV DATA SEQUENCE SDSIYFMATP EKLTFKAEGN DSEVRTVLTM EDPGLLDLEH KMTKAKSAYG DATA SEQUENCE VAYLEDILRS LADADEVIIR FGFDIPLLLK YMVRDAGEVS FLIAPRV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 2 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 3 F N 0.333 120.242 119.950 -0.069 0.000 2.662 3 F HA 0.912 5.439 4.527 0.000 0.000 0.312 3 F C -0.898 174.837 175.800 -0.108 0.000 1.113 3 F CA -1.177 56.751 58.000 -0.119 0.000 0.951 3 F CB 1.755 40.647 39.000 -0.179 0.000 1.344 3 F HN 0.530 nan 8.300 nan 0.000 0.462 4 E N 2.167 122.459 120.200 0.155 0.000 2.281 4 E HA 0.628 4.978 4.350 -0.000 0.000 0.266 4 E C -2.074 174.551 176.600 0.041 0.000 0.893 4 E CA -0.419 56.045 56.400 0.107 0.000 0.798 4 E CB 1.695 31.420 29.700 0.041 0.000 1.245 4 E HN 0.768 nan 8.360 nan 0.000 0.410 5 I N 4.027 124.637 120.570 0.068 0.000 2.545 5 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 5 I C -0.994 175.198 176.117 0.125 0.000 1.040 5 I CA -1.133 60.127 61.300 -0.066 0.000 1.068 5 I CB 2.206 39.999 38.000 -0.345 0.000 1.251 5 I HN 0.298 nan 8.210 nan 0.000 0.424 6 V N 6.059 126.116 119.914 0.239 0.000 2.483 6 V HA 0.396 4.516 4.120 -0.000 0.000 0.297 6 V C -0.949 175.427 176.094 0.471 0.000 1.027 6 V CA -0.654 61.815 62.300 0.281 0.000 0.855 6 V CB 1.805 33.748 31.823 0.200 0.000 0.995 6 V HN 0.423 nan 8.190 nan 0.000 0.424 7 F N 4.250 124.339 119.950 0.231 0.000 2.469 7 F HA 0.542 5.069 4.527 -0.000 0.000 0.332 7 F C 0.950 176.797 175.800 0.079 0.000 1.103 7 F CA -1.190 56.920 58.000 0.183 0.000 0.979 7 F CB 1.953 41.046 39.000 0.155 0.000 1.137 7 F HN 0.701 nan 8.300 nan 0.000 0.463 8 D N 1.285 121.395 120.400 -0.483 0.000 2.336 8 D HA 0.051 4.691 4.640 -0.000 0.000 0.229 8 D C 0.001 176.112 176.300 -0.316 0.000 1.061 8 D CA 0.376 54.188 54.000 -0.314 0.000 0.875 8 D CB 0.103 40.749 40.800 -0.256 0.000 0.904 8 D HN 0.178 nan 8.370 nan 0.000 0.525 9 S N -0.747 114.719 115.700 -0.390 0.000 2.496 9 S HA 0.575 5.045 4.470 -0.000 0.000 0.221 9 S C 0.814 175.553 174.600 0.231 0.000 1.260 9 S CA -0.195 57.959 58.200 -0.077 0.000 1.181 9 S CB 0.489 63.625 63.200 -0.107 0.000 1.136 9 S HN 0.192 nan 8.310 nan 0.000 0.467 10 A N 4.564 127.485 122.820 0.167 0.000 1.978 10 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 10 A C 2.123 179.836 177.584 0.215 0.000 1.170 10 A CA 1.432 53.587 52.037 0.196 0.000 0.636 10 A CB -0.316 18.731 19.000 0.079 0.000 0.810 10 A HN 0.793 nan 8.150 nan 0.000 0.448 11 R N -0.795 119.795 120.500 0.150 0.000 2.066 11 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 11 R C 2.245 178.641 176.300 0.160 0.000 1.131 11 R CA 1.504 57.674 56.100 0.116 0.000 0.955 11 R CB -0.309 30.030 30.300 0.065 0.000 0.851 11 R HN 0.695 nan 8.270 nan 0.000 0.432 12 E N -0.310 120.018 120.200 0.213 0.000 2.065 12 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 12 E C 1.679 178.458 176.600 0.298 0.000 1.016 12 E CA 1.679 58.237 56.400 0.264 0.000 0.818 12 E CB -0.171 29.751 29.700 0.371 0.000 0.749 12 E HN 0.224 nan 8.360 nan 0.000 0.453 13 F N 1.497 121.593 119.950 0.244 0.000 2.216 13 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 13 F C 2.447 178.289 175.800 0.069 0.000 1.085 13 F CA 1.292 59.367 58.000 0.126 0.000 1.326 13 F CB 0.108 39.194 39.000 0.142 0.000 1.027 13 F HN 0.016 nan 8.300 nan 0.000 0.497 14 E N -0.049 120.287 120.200 0.227 0.000 2.130 14 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 14 E C 2.216 178.841 176.600 0.042 0.000 0.998 14 E CA 1.636 58.079 56.400 0.073 0.000 0.806 14 E CB -0.365 29.362 29.700 0.046 0.000 0.738 14 E HN 0.419 nan 8.360 nan 0.000 0.459 15 S N -0.360 115.374 115.700 0.057 0.000 2.425 15 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 15 S C 2.095 176.734 174.600 0.066 0.000 1.024 15 S CA 0.646 58.874 58.200 0.047 0.000 0.951 15 S CB -0.186 63.040 63.200 0.044 0.000 0.796 15 S HN 0.267 nan 8.310 nan 0.000 0.498 16 L N 1.582 122.824 121.223 0.031 0.000 2.046 16 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 16 L C 2.038 178.953 176.870 0.076 0.000 1.077 16 L CA 1.600 56.464 54.840 0.040 0.000 0.747 16 L CB -0.533 41.404 42.059 -0.203 0.000 0.896 16 L HN 0.306 nan 8.230 nan 0.000 0.432 17 I N -0.065 120.523 120.570 0.030 0.000 2.394 17 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 17 I C 2.655 178.847 176.117 0.124 0.000 1.136 17 I CA 1.270 62.641 61.300 0.118 0.000 1.425 17 I CB -1.962 36.093 38.000 0.092 0.000 1.079 17 I HN 0.343 nan 8.210 nan 0.000 0.425 18 A N 0.599 123.465 122.820 0.076 0.000 1.933 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 18 A C 2.415 180.043 177.584 0.073 0.000 1.175 18 A CA 2.340 54.406 52.037 0.049 0.000 0.628 18 A CB -1.020 17.991 19.000 0.017 0.000 0.814 18 A HN 0.413 nan 8.150 nan 0.000 0.444 19 T N 0.572 115.218 114.554 0.154 0.000 2.821 19 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 19 T C 1.783 176.692 174.700 0.349 0.000 1.046 19 T CA 1.384 63.626 62.100 0.236 0.000 1.139 19 T CB -0.347 68.750 68.868 0.382 0.000 0.871 19 T HN 0.388 nan 8.240 nan 0.000 0.454 20 L N 0.852 122.309 121.223 0.390 0.000 2.056 20 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 20 L C 2.876 179.963 176.870 0.362 0.000 1.078 20 L CA 1.112 56.267 54.840 0.526 0.000 0.749 20 L CB -0.577 41.765 42.059 0.471 0.000 0.901 20 L HN 0.189 nan 8.230 nan 0.000 0.433 21 E N 0.809 121.123 120.200 0.189 0.000 2.265 21 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 21 E C 1.855 178.411 176.600 -0.073 0.000 0.996 21 E CA 0.835 57.289 56.400 0.090 0.000 0.832 21 E CB 0.206 29.944 29.700 0.063 0.000 0.756 21 E HN 0.273 nan 8.360 nan 0.000 0.491 22 K N -0.421 119.844 120.400 -0.225 0.000 2.211 22 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 22 K C 1.679 177.816 176.600 -0.773 0.000 1.050 22 K CA 0.859 56.805 56.287 -0.569 0.000 0.945 22 K CB -0.219 31.760 32.500 -0.868 0.000 0.732 22 K HN 0.217 nan 8.250 nan 0.000 0.451 23 F N -1.453 118.290 119.950 -0.345 0.000 2.680 23 F HA 0.231 4.758 4.527 0.000 0.000 0.290 23 F C 0.347 175.674 175.800 -0.788 0.000 1.114 23 F CA -0.434 57.152 58.000 -0.690 0.000 1.333 23 F CB 0.311 38.598 39.000 -1.190 0.000 1.091 23 F HN -0.246 nan 8.300 nan 0.000 0.606 24 F N 0.102 120.184 119.950 0.219 0.000 2.551 24 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 24 F C 0.732 176.570 175.800 0.065 0.000 1.089 24 F CA -1.505 56.573 58.000 0.130 0.000 0.915 24 F CB 0.842 39.914 39.000 0.120 0.000 1.186 24 F HN -0.249 nan 8.300 nan 0.000 0.456 25 D N 0.567 121.097 120.400 0.217 0.000 2.249 25 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 25 D C -0.098 176.254 176.300 0.087 0.000 0.962 25 D CA 1.094 55.163 54.000 0.115 0.000 0.860 25 D CB 0.482 41.329 40.800 0.078 0.000 0.955 25 D HN 0.642 nan 8.370 nan 0.000 0.505 26 E N -0.284 119.958 120.200 0.070 0.000 2.356 26 E HA 0.685 5.035 4.350 -0.000 0.000 0.275 26 E C -1.249 175.260 176.600 -0.153 0.000 0.904 26 E CA -0.887 55.474 56.400 -0.065 0.000 0.757 26 E CB 2.907 32.561 29.700 -0.077 0.000 1.232 26 E HN -0.061 nan 8.360 nan 0.000 0.442 27 A N 1.502 124.080 122.820 -0.405 0.000 2.414 27 A HA 0.588 4.907 4.320 -0.000 0.000 0.306 27 A C -0.836 176.392 177.584 -0.594 0.000 1.054 27 A CA -0.685 51.071 52.037 -0.468 0.000 0.724 27 A CB 1.422 20.146 19.000 -0.460 0.000 1.267 27 A HN 0.306 nan 8.150 nan 0.000 0.418 28 V N 2.756 122.487 119.914 -0.304 0.000 2.364 28 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 28 V C -0.956 175.202 176.094 0.107 0.000 1.036 28 V CA -0.192 62.011 62.300 -0.161 0.000 0.880 28 V CB 0.319 32.085 31.823 -0.095 0.000 0.991 28 V HN 0.648 nan 8.190 nan 0.000 0.460 29 F N 3.521 123.403 119.950 -0.113 0.000 2.361 29 F HA 0.437 4.964 4.527 0.000 0.000 0.364 29 F C 0.430 176.216 175.800 -0.024 0.000 1.120 29 F CA -1.267 56.718 58.000 -0.025 0.000 1.102 29 F CB 1.527 40.588 39.000 0.102 0.000 1.183 29 F HN 0.495 nan 8.300 nan 0.000 0.476 30 Q N 3.398 123.246 119.800 0.080 0.000 2.344 30 Q HA 0.356 4.696 4.340 -0.000 0.000 0.253 30 Q C -1.228 174.747 176.000 -0.043 0.000 1.050 30 Q CA -0.046 55.764 55.803 0.012 0.000 0.912 30 Q CB 0.602 29.328 28.738 -0.019 0.000 1.258 30 Q HN 0.406 nan 8.270 nan 0.000 0.443 31 V N 5.649 125.536 119.914 -0.046 0.000 2.353 31 V HA 0.377 4.497 4.120 -0.000 0.000 0.264 31 V C -0.103 175.945 176.094 -0.076 0.000 1.049 31 V CA -0.734 61.479 62.300 -0.144 0.000 0.896 31 V CB 0.426 32.045 31.823 -0.340 0.000 1.025 31 V HN 0.734 nan 8.190 nan 0.000 0.475 32 N N 3.756 122.436 118.700 -0.033 0.000 2.525 32 N HA 0.512 5.252 4.740 -0.000 0.000 0.288 32 N C 0.984 176.547 175.510 0.088 0.000 1.242 32 N CA -0.923 52.135 53.050 0.013 0.000 0.905 32 N CB 1.152 39.637 38.487 -0.002 0.000 1.258 32 N HN 0.295 nan 8.380 nan 0.000 0.551 33 M N 0.625 120.273 119.600 0.079 0.000 2.117 33 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 33 M C 1.334 177.698 176.300 0.107 0.000 1.065 33 M CA 1.624 57.002 55.300 0.130 0.000 1.114 33 M CB -0.446 32.197 32.600 0.072 0.000 1.361 33 M HN 0.586 nan 8.290 nan 0.000 0.408 34 E N -0.029 120.173 120.200 0.004 0.000 2.479 34 E HA 0.285 4.635 4.350 -0.000 0.000 0.193 34 E C 0.856 177.341 176.600 -0.193 0.000 1.049 34 E CA 0.696 57.042 56.400 -0.091 0.000 0.870 34 E CB 0.215 29.882 29.700 -0.054 0.000 0.944 34 E HN 0.414 nan 8.360 nan 0.000 0.492 35 G N 0.245 108.964 108.800 -0.136 0.000 2.345 35 G HA2 0.302 4.262 3.960 -0.000 0.000 0.285 35 G HA3 0.302 4.262 3.960 -0.000 0.000 0.285 35 G C -1.648 173.227 174.900 -0.041 0.000 1.297 35 G CA -0.745 44.264 45.100 -0.152 0.000 0.875 35 G HN 0.059 nan 8.290 nan 0.000 0.506 36 I N 0.555 121.087 120.570 -0.064 0.000 2.493 36 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 36 I C -0.030 175.966 176.117 -0.200 0.000 0.998 36 I CA -0.501 60.702 61.300 -0.162 0.000 1.137 36 I CB 2.100 39.951 38.000 -0.248 0.000 1.310 36 I HN 0.476 nan 8.210 nan 0.000 0.445 37 Q N 6.276 125.935 119.800 -0.235 0.000 2.340 37 Q HA 0.658 4.998 4.340 -0.000 0.000 0.276 37 Q C -1.261 174.625 176.000 -0.191 0.000 1.048 37 Q CA -0.733 54.951 55.803 -0.199 0.000 0.832 37 Q CB 3.403 32.068 28.738 -0.122 0.000 1.373 37 Q HN 0.573 nan 8.270 nan 0.000 0.409 38 M N 1.905 121.402 119.600 -0.172 0.000 2.484 38 M HA 0.642 5.122 4.480 -0.000 0.000 0.289 38 M C -2.111 174.109 176.300 -0.132 0.000 1.206 38 M CA -0.538 54.710 55.300 -0.087 0.000 0.892 38 M CB 2.658 35.285 32.600 0.045 0.000 1.712 38 M HN 0.705 nan 8.290 nan 0.000 0.462 39 R N 2.980 123.398 120.500 -0.137 0.000 2.522 39 R HA 0.866 5.206 4.340 -0.000 0.000 0.283 39 R C -2.274 173.905 176.300 -0.203 0.000 1.074 39 R CA -0.236 55.766 56.100 -0.162 0.000 0.925 39 R CB 2.193 32.422 30.300 -0.119 0.000 1.205 39 R HN 0.901 nan 8.270 nan 0.000 0.436 40 A N 4.549 127.203 122.820 -0.277 0.000 2.602 40 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 40 A C -1.508 175.944 177.584 -0.219 0.000 1.114 40 A CA -0.750 51.065 52.037 -0.370 0.000 0.683 40 A CB 1.450 19.981 19.000 -0.781 0.000 1.281 40 A HN 0.578 nan 8.150 nan 0.000 0.416 41 I N 1.322 121.858 120.570 -0.056 0.000 2.647 41 I HA 0.304 4.474 4.170 -0.000 0.000 0.295 41 I C -0.806 175.577 176.117 0.444 0.000 1.078 41 I CA -0.825 60.597 61.300 0.204 0.000 1.048 41 I CB 2.226 40.276 38.000 0.083 0.000 1.239 41 I HN 0.902 nan 8.210 nan 0.000 0.421 42 D N 5.897 126.591 120.400 0.491 0.000 2.357 42 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 42 D C -2.132 174.288 176.300 0.199 0.000 1.153 42 D CA -1.487 52.716 54.000 0.338 0.000 0.918 42 D CB 1.349 42.252 40.800 0.172 0.000 1.181 42 D HN 0.182 nan 8.370 nan 0.000 0.435 43 P HA -0.084 nan 4.420 nan 0.000 0.222 43 P C 1.261 178.612 177.300 0.085 0.000 1.147 43 P CA 0.767 63.933 63.100 0.111 0.000 0.790 43 P CB 0.146 31.904 31.700 0.098 0.000 0.780 44 S N -0.630 115.128 115.700 0.096 0.000 2.562 44 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 44 S C 0.644 175.258 174.600 0.023 0.000 0.975 44 S CA -0.075 58.165 58.200 0.066 0.000 0.918 44 S CB -0.753 62.508 63.200 0.102 0.000 0.772 44 S HN -0.093 nan 8.310 nan 0.000 0.531 45 R N -0.472 120.048 120.500 0.033 0.000 3.863 45 R HA -0.127 4.213 4.340 -0.000 0.000 0.313 45 R C 0.774 177.043 176.300 -0.052 0.000 1.202 45 R CA 0.873 56.976 56.100 0.006 0.000 0.852 45 R CB -3.071 27.228 30.300 -0.001 0.000 1.292 45 R HN 0.421 nan 8.270 nan 0.000 0.519 46 V N -0.526 119.322 119.914 -0.110 0.000 3.052 46 V HA 0.031 4.151 4.120 -0.000 0.000 0.254 46 V C 1.047 176.991 176.094 -0.251 0.000 1.100 46 V CA 1.145 63.286 62.300 -0.264 0.000 1.112 46 V CB 0.521 31.998 31.823 -0.576 0.000 0.738 46 V HN 0.094 nan 8.190 nan 0.000 0.469 47 V N 1.409 121.236 119.914 -0.146 0.000 2.525 47 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 47 V C -0.817 175.297 176.094 0.034 0.000 1.034 47 V CA -0.453 61.761 62.300 -0.143 0.000 0.863 47 V CB 2.280 33.883 31.823 -0.366 0.000 0.999 47 V HN 0.245 nan 8.190 nan 0.000 0.423 48 L N 5.651 126.901 121.223 0.045 0.000 2.341 48 L HA 0.834 5.174 4.340 -0.000 0.000 0.278 48 L C -1.049 175.839 176.870 0.030 0.000 1.005 48 L CA -0.530 54.352 54.840 0.069 0.000 0.818 48 L CB 1.923 43.988 42.059 0.010 0.000 1.259 48 L HN 0.500 nan 8.230 nan 0.000 0.418 49 V N 4.261 124.159 119.914 -0.027 0.000 2.459 49 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 49 V C -1.301 174.622 176.094 -0.283 0.000 1.029 49 V CA -0.248 61.877 62.300 -0.293 0.000 0.874 49 V CB 1.983 33.640 31.823 -0.277 0.000 0.985 49 V HN 0.859 nan 8.190 nan 0.000 0.438 50 D N 4.995 125.187 120.400 -0.347 0.000 2.549 50 D HA 0.494 5.134 4.640 -0.000 0.000 0.251 50 D C -1.352 174.769 176.300 -0.298 0.000 1.153 50 D CA -0.254 53.591 54.000 -0.258 0.000 0.861 50 D CB 1.733 42.428 40.800 -0.174 0.000 1.207 50 D HN 0.472 nan 8.370 nan 0.000 0.543 51 L N 3.934 125.005 121.223 -0.253 0.000 2.381 51 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 51 L C -1.651 175.093 176.870 -0.209 0.000 0.988 51 L CA -0.469 54.215 54.840 -0.259 0.000 0.824 51 L CB 1.667 43.577 42.059 -0.247 0.000 1.263 51 L HN 0.372 nan 8.230 nan 0.000 0.410 52 N N 4.700 123.289 118.700 -0.185 0.000 2.461 52 N HA 0.562 5.302 4.740 -0.000 0.000 0.284 52 N C -1.907 173.540 175.510 -0.105 0.000 1.049 52 N CA -0.406 52.560 53.050 -0.139 0.000 0.889 52 N CB 1.238 39.659 38.487 -0.110 0.000 1.365 52 N HN 0.693 nan 8.380 nan 0.000 0.499 53 L N 4.485 125.667 121.223 -0.068 0.000 2.356 53 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 53 L C -2.276 174.670 176.870 0.126 0.000 1.029 53 L CA -1.847 53.018 54.840 0.041 0.000 0.897 53 L CB 1.276 43.419 42.059 0.139 0.000 1.256 53 L HN 0.394 nan 8.230 nan 0.000 0.444 54 P HA 0.037 nan 4.420 nan 0.000 0.271 54 P C 0.671 177.975 177.300 0.008 0.000 1.218 54 P CA -0.406 62.682 63.100 -0.020 0.000 0.780 54 P CB 0.671 32.351 31.700 -0.033 0.000 0.901 55 E N 3.901 123.919 120.200 -0.303 0.000 2.187 55 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 55 E C 1.466 178.061 176.600 -0.009 0.000 1.004 55 E CA 1.436 57.488 56.400 -0.579 0.000 0.813 55 E CB -0.836 28.262 29.700 -1.004 0.000 0.736 55 E HN 0.509 nan 8.360 nan 0.000 0.468 56 M N 0.372 119.969 119.600 -0.005 0.000 2.435 56 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 56 M C 1.875 178.228 176.300 0.089 0.000 1.065 56 M CA 1.465 56.796 55.300 0.051 0.000 1.076 56 M CB -0.299 32.312 32.600 0.018 0.000 1.403 56 M HN 0.095 nan 8.290 nan 0.000 0.454 57 L N -0.279 120.992 121.223 0.080 0.000 2.376 57 L HA 0.114 4.454 4.340 -0.000 0.000 0.219 57 L C -0.028 176.820 176.870 -0.036 0.000 1.133 57 L CA 0.235 55.048 54.840 -0.046 0.000 0.816 57 L CB -0.162 41.739 42.059 -0.263 0.000 0.933 57 L HN 0.221 nan 8.230 nan 0.000 0.449 58 F N -1.500 118.619 119.950 0.282 0.000 2.421 58 F HA 0.185 4.712 4.527 -0.000 0.000 0.337 58 F C 1.634 177.565 175.800 0.218 0.000 1.105 58 F CA -0.448 57.773 58.000 0.369 0.000 1.049 58 F CB 1.364 40.625 39.000 0.436 0.000 1.139 58 F HN -0.201 nan 8.300 nan 0.000 0.479 59 S N 1.191 117.066 115.700 0.292 0.000 2.365 59 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 59 S C 0.410 175.137 174.600 0.210 0.000 1.039 59 S CA 1.214 59.521 58.200 0.179 0.000 1.033 59 S CB -0.194 63.070 63.200 0.106 0.000 0.887 59 S HN 0.419 nan 8.310 nan 0.000 0.447 60 K N 0.125 120.682 120.400 0.262 0.000 2.397 60 K HA 0.475 4.795 4.320 -0.000 0.000 0.253 60 K C -1.786 174.985 176.600 0.286 0.000 0.932 60 K CA -0.428 55.994 56.287 0.226 0.000 0.795 60 K CB 2.274 34.866 32.500 0.153 0.000 1.159 60 K HN 0.259 nan 8.250 nan 0.000 0.424 61 Y N 0.635 120.999 120.300 0.107 0.000 2.386 61 Y HA 0.335 4.885 4.550 0.000 0.000 0.334 61 Y C -1.065 174.855 175.900 0.033 0.000 1.002 61 Y CA -0.369 57.755 58.100 0.039 0.000 1.068 61 Y CB 1.921 40.406 38.460 0.041 0.000 1.203 61 Y HN 0.608 nan 8.280 nan 0.000 0.443 62 S N 5.737 121.274 115.700 -0.271 0.000 2.652 62 S HA 0.698 5.168 4.470 -0.000 0.000 0.273 62 S C -2.432 172.079 174.600 -0.148 0.000 1.172 62 S CA -0.522 57.621 58.200 -0.096 0.000 1.009 62 S CB 0.519 63.724 63.200 0.009 0.000 1.094 62 S HN 0.494 nan 8.310 nan 0.000 0.471 63 V N 5.462 125.326 119.914 -0.082 0.000 2.604 63 V HA 0.555 4.675 4.120 -0.000 0.000 0.305 63 V C 0.505 176.624 176.094 0.041 0.000 1.043 63 V CA -0.682 61.611 62.300 -0.012 0.000 0.888 63 V CB 1.846 33.639 31.823 -0.050 0.000 0.995 63 V HN 0.968 nan 8.190 nan 0.000 0.429 64 E N 1.338 121.572 120.200 0.057 0.000 2.402 64 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 64 E C 0.283 176.912 176.600 0.047 0.000 0.823 64 E CA 0.028 56.455 56.400 0.045 0.000 1.205 64 E CB -0.037 29.682 29.700 0.033 0.000 1.431 64 E HN 0.528 nan 8.360 nan 0.000 0.518 65 S N 1.639 117.369 115.700 0.049 0.000 2.510 65 S HA 0.042 4.512 4.470 -0.000 0.000 0.279 65 S C -0.266 174.371 174.600 0.063 0.000 1.284 65 S CA -0.099 58.129 58.200 0.047 0.000 1.059 65 S CB 0.259 63.483 63.200 0.040 0.000 0.901 65 S HN 0.118 nan 8.310 nan 0.000 0.491 66 E N 3.022 123.250 120.200 0.047 0.000 2.384 66 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 66 E C 0.085 176.712 176.600 0.046 0.000 1.012 66 E CA -0.096 56.328 56.400 0.040 0.000 0.901 66 E CB 0.395 30.110 29.700 0.025 0.000 0.967 66 E HN 0.728 nan 8.360 nan 0.000 0.435 67 E N 0.191 120.424 120.200 0.055 0.000 2.401 67 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 67 E C -1.735 174.907 176.600 0.069 0.000 1.039 67 E CA -1.163 55.275 56.400 0.064 0.000 0.814 67 E CB 0.913 30.665 29.700 0.087 0.000 1.275 67 E HN 0.408 nan 8.360 nan 0.000 0.448 68 A N 2.389 125.246 122.820 0.063 0.000 2.320 68 A HA 0.619 4.939 4.320 -0.000 0.000 0.287 68 A C 0.167 177.813 177.584 0.104 0.000 1.181 68 A CA -0.683 51.398 52.037 0.073 0.000 0.831 68 A CB -0.287 18.736 19.000 0.038 0.000 1.102 68 A HN 0.579 nan 8.150 nan 0.000 0.513 69 I N -0.499 120.168 120.570 0.161 0.000 2.750 69 I HA 0.909 5.079 4.170 -0.000 0.000 0.308 69 I C -0.030 176.155 176.117 0.113 0.000 1.016 69 I CA -1.020 60.395 61.300 0.191 0.000 1.098 69 I CB 2.297 40.491 38.000 0.324 0.000 1.279 69 I HN 0.609 nan 8.210 nan 0.000 0.454 70 A N 4.232 127.096 122.820 0.073 0.000 2.486 70 A HA 0.923 5.243 4.320 -0.000 0.000 0.300 70 A C -1.100 176.439 177.584 -0.076 0.000 1.048 70 A CA -0.469 51.459 52.037 -0.182 0.000 0.696 70 A CB 1.333 20.253 19.000 -0.133 0.000 1.278 70 A HN 0.877 nan 8.150 nan 0.000 0.405 71 F N -0.911 118.947 119.950 -0.153 0.000 2.773 71 F HA 0.649 5.176 4.527 -0.000 0.000 0.314 71 F C -0.909 174.837 175.800 -0.091 0.000 1.160 71 F CA -1.165 56.752 58.000 -0.138 0.000 0.920 71 F CB 0.679 39.555 39.000 -0.206 0.000 1.323 71 F HN 0.450 nan 8.300 nan 0.000 0.457 72 D N 1.228 121.736 120.400 0.179 0.000 2.343 72 D HA 0.298 4.938 4.640 -0.000 0.000 0.255 72 D C 0.754 177.185 176.300 0.217 0.000 1.187 72 D CA 0.126 54.200 54.000 0.123 0.000 0.875 72 D CB 1.135 41.999 40.800 0.107 0.000 1.136 72 D HN 0.679 nan 8.370 nan 0.000 0.469 73 L N 3.788 125.097 121.223 0.144 0.000 2.056 73 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 73 L C 2.330 179.335 176.870 0.225 0.000 1.078 73 L CA 1.034 56.006 54.840 0.220 0.000 0.749 73 L CB -0.230 41.926 42.059 0.161 0.000 0.901 73 L HN 0.515 nan 8.230 nan 0.000 0.433 74 K N -0.117 120.368 120.400 0.141 0.000 2.211 74 K HA -0.174 4.145 4.320 -0.000 0.000 0.203 74 K C 2.248 178.911 176.600 0.104 0.000 1.050 74 K CA 1.025 57.370 56.287 0.097 0.000 0.945 74 K CB 0.092 32.627 32.500 0.058 0.000 0.732 74 K HN 0.192 nan 8.250 nan 0.000 0.451 75 R N -0.527 120.059 120.500 0.143 0.000 2.073 75 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 75 R C 2.180 178.567 176.300 0.145 0.000 1.120 75 R CA 1.263 57.436 56.100 0.122 0.000 0.967 75 R CB -0.268 30.112 30.300 0.134 0.000 0.862 75 R HN 0.192 nan 8.270 nan 0.000 0.436 76 F N 1.295 121.267 119.950 0.036 0.000 2.186 76 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 76 F C 1.875 177.679 175.800 0.007 0.000 1.090 76 F CA 0.902 58.907 58.000 0.008 0.000 1.307 76 F CB -0.461 38.618 39.000 0.132 0.000 1.019 76 F HN -0.045 nan 8.300 nan 0.000 0.489 77 L N 0.865 122.108 121.223 0.033 0.000 2.056 77 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 77 L C 2.228 179.033 176.870 -0.109 0.000 1.078 77 L CA 1.841 56.625 54.840 -0.093 0.000 0.749 77 L CB -0.926 41.133 42.059 -0.000 0.000 0.901 77 L HN 0.016 nan 8.230 nan 0.000 0.433 78 K N -1.097 119.262 120.400 -0.069 0.000 2.063 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 78 K C 1.953 178.456 176.600 -0.161 0.000 1.048 78 K CA 1.579 57.815 56.287 -0.087 0.000 0.928 78 K CB -0.406 32.062 32.500 -0.054 0.000 0.713 78 K HN 0.255 nan 8.250 nan 0.000 0.442 79 V N 1.899 121.646 119.914 -0.278 0.000 2.295 79 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 79 V C 2.172 178.120 176.094 -0.242 0.000 1.049 79 V CA 1.650 63.683 62.300 -0.446 0.000 1.024 79 V CB -0.412 31.047 31.823 -0.606 0.000 0.648 79 V HN 0.289 nan 8.190 nan 0.000 0.447 80 L N -0.663 120.404 121.223 -0.259 0.000 2.201 80 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 80 L C 2.360 179.174 176.870 -0.093 0.000 1.105 80 L CA 1.322 56.045 54.840 -0.195 0.000 0.775 80 L CB -0.528 41.354 42.059 -0.294 0.000 0.913 80 L HN 0.289 nan 8.230 nan 0.000 0.440 81 K N 0.139 120.487 120.400 -0.087 0.000 2.439 81 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 81 K C 1.781 178.368 176.600 -0.022 0.000 1.041 81 K CA 0.569 56.830 56.287 -0.044 0.000 0.970 81 K CB 0.063 32.539 32.500 -0.040 0.000 0.773 81 K HN 0.322 nan 8.250 nan 0.000 0.479 82 L N 0.643 121.854 121.223 -0.019 0.000 2.478 82 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 82 L C 0.935 177.816 176.870 0.018 0.000 1.140 82 L CA -0.436 54.415 54.840 0.019 0.000 0.842 82 L CB -0.391 41.710 42.059 0.070 0.000 0.953 82 L HN 0.006 nan 8.230 nan 0.000 0.452 83 A N 1.200 124.024 122.820 0.006 0.000 2.546 83 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 83 A C 0.496 178.085 177.584 0.008 0.000 1.063 83 A CA 0.120 52.162 52.037 0.009 0.000 0.757 83 A CB 0.087 19.095 19.000 0.014 0.000 0.991 83 A HN 0.249 nan 8.150 nan 0.000 0.503 84 R N 1.323 121.825 120.500 0.004 0.000 2.549 84 R HA 0.413 4.753 4.340 -0.000 0.000 0.259 84 R C 0.555 176.856 176.300 0.001 0.000 1.095 84 R CA -0.031 56.070 56.100 0.002 0.000 1.148 84 R CB 0.919 31.219 30.300 -0.001 0.000 1.181 84 R HN 0.913 nan 8.270 nan 0.000 0.571 85 S N 0.716 116.415 115.700 -0.001 0.000 2.552 85 S HA 0.014 4.484 4.470 -0.000 0.000 0.289 85 S C 0.382 174.977 174.600 -0.009 0.000 1.304 85 S CA -0.287 57.911 58.200 -0.003 0.000 1.063 85 S CB 0.617 63.814 63.200 -0.004 0.000 0.848 85 S HN 0.746 nan 8.310 nan 0.000 0.499 86 R N -1.018 119.474 120.500 -0.013 0.000 3.977 86 R HA -0.146 4.194 4.340 -0.000 0.000 0.428 86 R C -0.933 175.353 176.300 -0.024 0.000 1.079 86 R CA 1.412 57.499 56.100 -0.022 0.000 1.269 86 R CB -2.004 28.283 30.300 -0.021 0.000 1.856 86 R HN 0.724 nan 8.270 nan 0.000 0.551 87 D N 1.261 121.650 120.400 -0.017 0.000 2.443 87 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 87 D C 0.966 177.251 176.300 -0.025 0.000 1.136 87 D CA 0.930 54.915 54.000 -0.025 0.000 0.879 87 D CB 0.803 41.590 40.800 -0.021 0.000 1.195 87 D HN 0.219 nan 8.370 nan 0.000 0.443 88 T N -0.838 113.693 114.554 -0.038 0.000 2.881 88 T HA 0.543 4.893 4.350 -0.000 0.000 0.278 88 T C -0.283 174.406 174.700 -0.018 0.000 0.982 88 T CA -0.955 61.129 62.100 -0.026 0.000 0.989 88 T CB 1.168 70.022 68.868 -0.024 0.000 1.058 88 T HN 0.158 nan 8.240 nan 0.000 0.529 89 L N 1.729 122.974 121.223 0.037 0.000 2.362 89 L HA 0.754 5.094 4.340 -0.000 0.000 0.275 89 L C -1.278 175.626 176.870 0.057 0.000 0.998 89 L CA -0.800 54.060 54.840 0.033 0.000 0.820 89 L CB 1.830 43.927 42.059 0.063 0.000 1.270 89 L HN 0.653 nan 8.230 nan 0.000 0.415 90 V N 6.212 126.134 119.914 0.015 0.000 2.487 90 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 90 V C -0.305 175.876 176.094 0.145 0.000 1.028 90 V CA -0.535 61.822 62.300 0.096 0.000 0.860 90 V CB 1.596 33.492 31.823 0.121 0.000 0.991 90 V HN 0.634 nan 8.190 nan 0.000 0.427 91 L N 5.468 126.795 121.223 0.173 0.000 2.313 91 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 91 L C -0.092 176.949 176.870 0.285 0.000 1.013 91 L CA -0.448 54.529 54.840 0.228 0.000 0.816 91 L CB 1.610 43.806 42.059 0.228 0.000 1.236 91 L HN 0.605 nan 8.230 nan 0.000 0.419 92 R N 3.408 123.979 120.500 0.118 0.000 2.564 92 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 92 R C -1.612 174.419 176.300 -0.449 0.000 1.031 92 R CA -0.750 55.264 56.100 -0.143 0.000 0.904 92 R CB 2.197 32.505 30.300 0.014 0.000 1.199 92 R HN 0.614 nan 8.270 nan 0.000 0.443 93 K N 2.587 122.428 120.400 -0.931 0.000 2.471 93 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 93 K C -0.813 175.507 176.600 -0.466 0.000 0.938 93 K CA -0.615 55.228 56.287 -0.740 0.000 0.796 93 K CB 2.000 33.877 32.500 -1.038 0.000 1.161 93 K HN 0.762 nan 8.250 nan 0.000 0.425 94 G N 1.514 110.163 108.800 -0.252 0.000 3.099 94 G HA2 0.312 4.272 3.960 -0.000 0.000 0.151 94 G HA3 0.312 4.272 3.960 -0.000 0.000 0.151 94 G C 0.709 175.548 174.900 -0.102 0.000 1.265 94 G CA 0.004 45.009 45.100 -0.159 0.000 0.981 94 G HN 0.672 nan 8.290 nan 0.000 0.601 95 G N -0.241 108.520 108.800 -0.066 0.000 2.480 95 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 95 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 95 G C 0.847 175.737 174.900 -0.015 0.000 1.200 95 G CA 1.163 46.241 45.100 -0.036 0.000 0.782 95 G HN 0.557 nan 8.290 nan 0.000 0.554 96 E N 0.032 120.236 120.200 0.007 0.000 2.585 96 E HA 0.141 4.491 4.350 -0.000 0.000 0.256 96 E C 0.289 176.918 176.600 0.048 0.000 1.383 96 E CA -0.021 56.411 56.400 0.054 0.000 1.029 96 E CB 0.278 30.053 29.700 0.126 0.000 1.044 96 E HN 0.216 nan 8.360 nan 0.000 0.595 97 N N 0.855 119.583 118.700 0.046 0.000 3.025 97 N HA 0.176 4.916 4.740 -0.000 0.000 0.315 97 N C -1.308 174.081 175.510 -0.201 0.000 1.511 97 N CA 0.038 53.053 53.050 -0.057 0.000 1.097 97 N CB 0.185 38.614 38.487 -0.097 0.000 1.395 97 N HN 0.160 nan 8.380 nan 0.000 0.511 98 F N 0.522 120.452 119.950 -0.033 0.000 2.551 98 F HA 0.356 4.883 4.527 -0.000 0.000 0.316 98 F C 0.047 175.805 175.800 -0.070 0.000 1.089 98 F CA -1.067 56.913 58.000 -0.034 0.000 0.915 98 F CB 1.618 40.604 39.000 -0.023 0.000 1.186 98 F HN -0.011 nan 8.300 nan 0.000 0.456 99 L N 3.283 124.567 121.223 0.101 0.000 2.319 99 L HA 0.340 4.680 4.340 -0.000 0.000 0.280 99 L C -0.073 176.841 176.870 0.072 0.000 1.099 99 L CA 0.022 54.854 54.840 -0.013 0.000 0.828 99 L CB 0.725 42.652 42.059 -0.219 0.000 1.150 99 L HN 0.665 nan 8.230 nan 0.000 0.442 100 E N 4.108 124.338 120.200 0.050 0.000 2.200 100 E HA 0.482 4.832 4.350 -0.000 0.000 0.283 100 E C -1.559 175.174 176.600 0.222 0.000 1.015 100 E CA -0.680 55.804 56.400 0.140 0.000 0.819 100 E CB 1.109 30.861 29.700 0.086 0.000 1.081 100 E HN 0.559 nan 8.360 nan 0.000 0.397 101 V N 3.919 124.021 119.914 0.312 0.000 2.444 101 V HA 0.611 4.731 4.120 -0.000 0.000 0.294 101 V C 0.375 176.628 176.094 0.264 0.000 1.022 101 V CA -0.605 61.871 62.300 0.293 0.000 0.850 101 V CB 1.605 33.615 31.823 0.310 0.000 0.992 101 V HN 0.771 nan 8.190 nan 0.000 0.426 102 G N 4.124 112.918 108.800 -0.011 0.000 2.448 102 G HA2 0.756 4.716 3.960 -0.000 0.000 0.324 102 G HA3 0.756 4.716 3.960 -0.000 0.000 0.324 102 G C -1.250 173.400 174.900 -0.417 0.000 1.203 102 G CA -0.665 44.068 45.100 -0.612 0.000 0.954 102 G HN 0.595 nan 8.290 nan 0.000 0.480 103 L N 2.286 123.252 121.223 -0.429 0.000 2.342 103 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 103 L C -0.575 176.131 176.870 -0.273 0.000 0.997 103 L CA -0.551 54.154 54.840 -0.224 0.000 0.838 103 L CB 1.631 43.648 42.059 -0.071 0.000 1.224 103 L HN 0.213 nan 8.230 nan 0.000 0.416 104 L N 3.325 124.420 121.223 -0.213 0.000 2.294 104 L HA 0.754 5.094 4.340 -0.000 0.000 0.283 104 L C 0.456 177.274 176.870 -0.086 0.000 1.015 104 L CA -0.210 54.528 54.840 -0.170 0.000 0.831 104 L CB 1.355 43.325 42.059 -0.147 0.000 1.217 104 L HN 0.728 nan 8.230 nan 0.000 0.420 105 G N 1.383 110.143 108.800 -0.067 0.000 3.265 105 G HA2 0.143 4.103 3.960 -0.000 0.000 0.171 105 G HA3 0.143 4.103 3.960 -0.000 0.000 0.171 105 G C -0.005 174.880 174.900 -0.024 0.000 1.110 105 G CA -0.028 45.050 45.100 -0.038 0.000 0.855 105 G HN 0.406 nan 8.290 nan 0.000 0.658 106 D N 0.898 121.287 120.400 -0.018 0.000 2.144 106 D HA 0.060 4.700 4.640 -0.000 0.000 0.199 106 D C 0.495 176.790 176.300 -0.009 0.000 0.984 106 D CA 1.160 55.154 54.000 -0.010 0.000 0.834 106 D CB 0.220 41.016 40.800 -0.007 0.000 0.955 106 D HN 0.359 nan 8.370 nan 0.000 0.465 107 E N 0.175 120.365 120.200 -0.016 0.000 2.264 107 E HA 0.418 4.768 4.350 -0.000 0.000 0.260 107 E C -0.507 176.065 176.600 -0.046 0.000 0.961 107 E CA -0.769 55.620 56.400 -0.018 0.000 0.834 107 E CB 0.763 30.454 29.700 -0.016 0.000 1.230 107 E HN -0.174 nan 8.360 nan 0.000 0.412 108 N N 0.120 118.795 118.700 -0.042 0.000 2.417 108 N HA 0.406 5.146 4.740 -0.000 0.000 0.274 108 N C -1.339 174.078 175.510 -0.154 0.000 0.987 108 N CA -0.424 52.549 53.050 -0.127 0.000 0.912 108 N CB 1.786 40.275 38.487 0.003 0.000 1.177 108 N HN 0.249 nan 8.380 nan 0.000 0.490 109 T N 1.668 116.041 114.554 -0.301 0.000 2.807 109 T HA 0.486 4.836 4.350 -0.000 0.000 0.279 109 T C -0.911 173.576 174.700 -0.355 0.000 0.993 109 T CA -0.373 61.589 62.100 -0.230 0.000 0.970 109 T CB 0.726 69.517 68.868 -0.128 0.000 0.950 109 T HN 0.325 nan 8.240 nan 0.000 0.441 110 W N 3.005 124.199 121.300 -0.177 0.000 2.587 110 W HA 0.616 5.276 4.660 -0.000 0.000 0.324 110 W C -1.074 175.310 176.519 -0.225 0.000 1.008 110 W CA -0.844 56.441 57.345 -0.101 0.000 1.265 110 W CB 0.974 30.387 29.460 -0.079 0.000 1.328 110 W HN 0.514 nan 8.180 nan 0.000 0.432 111 F N 2.562 122.642 119.950 0.217 0.000 2.470 111 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 111 F C 0.486 176.358 175.800 0.120 0.000 1.072 111 F CA -0.970 57.112 58.000 0.136 0.000 0.989 111 F CB 1.572 40.644 39.000 0.121 0.000 1.193 111 F HN -0.071 nan 8.300 nan 0.000 0.481 112 K N 3.684 124.242 120.400 0.264 0.000 2.376 112 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 112 K C -1.493 175.314 176.600 0.344 0.000 0.939 112 K CA -0.567 55.818 56.287 0.163 0.000 0.809 112 K CB 1.836 34.208 32.500 -0.213 0.000 1.121 112 K HN 0.482 nan 8.250 nan 0.000 0.425 113 L N 4.418 125.909 121.223 0.446 0.000 2.346 113 L HA 0.521 4.860 4.340 -0.000 0.000 0.276 113 L C -2.268 174.774 176.870 0.285 0.000 1.006 113 L CA -2.455 52.606 54.840 0.368 0.000 0.817 113 L CB 1.669 43.798 42.059 0.118 0.000 1.272 113 L HN 0.406 nan 8.230 nan 0.000 0.421 114 P HA 0.196 nan 4.420 nan 0.000 0.276 114 P C -0.703 176.448 177.300 -0.248 0.000 1.235 114 P CA -0.141 62.635 63.100 -0.539 0.000 0.772 114 P CB 1.014 32.522 31.700 -0.320 0.000 0.871 115 L N 4.108 125.159 121.223 -0.288 0.000 2.456 115 L HA 0.485 4.825 4.340 -0.000 0.000 0.257 115 L C 1.089 177.908 176.870 -0.086 0.000 1.162 115 L CA -0.751 54.034 54.840 -0.092 0.000 0.808 115 L CB 0.379 42.397 42.059 -0.069 0.000 1.136 115 L HN 0.391 nan 8.230 nan 0.000 0.466 116 I N -2.835 117.717 120.570 -0.029 0.000 3.239 116 I HA 0.427 4.597 4.170 -0.000 0.000 0.314 116 I C -0.556 175.540 176.117 -0.034 0.000 1.126 116 I CA -0.946 60.330 61.300 -0.040 0.000 0.973 116 I CB 1.817 39.797 38.000 -0.034 0.000 1.252 116 I HN 0.368 nan 8.210 nan 0.000 0.463 117 D N 2.425 122.805 120.400 -0.033 0.000 2.661 117 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 117 D C 0.630 176.911 176.300 -0.032 0.000 1.196 117 D CA 0.628 54.611 54.000 -0.028 0.000 0.881 117 D CB 0.978 41.763 40.800 -0.024 0.000 1.141 117 D HN 0.694 nan 8.370 nan 0.000 0.530 118 A N 4.291 127.096 122.820 -0.024 0.000 2.476 118 A HA 0.021 4.341 4.320 -0.000 0.000 0.263 118 A C 0.769 178.338 177.584 -0.025 0.000 1.342 118 A CA -0.443 51.579 52.037 -0.025 0.000 0.926 118 A CB -0.195 18.804 19.000 -0.002 0.000 1.019 118 A HN 0.422 nan 8.150 nan 0.000 0.515 119 N N 1.435 120.119 118.700 -0.026 0.000 3.105 119 N HA 0.016 4.756 4.740 -0.000 0.000 0.309 119 N C -0.321 175.172 175.510 -0.029 0.000 1.291 119 N CA 0.480 53.516 53.050 -0.023 0.000 1.153 119 N CB -0.357 38.119 38.487 -0.019 0.000 1.447 119 N HN 0.195 nan 8.380 nan 0.000 0.555 120 T N 3.049 117.582 114.554 -0.036 0.000 2.784 120 T HA 0.135 4.485 4.350 -0.000 0.000 0.291 120 T C -1.860 172.820 174.700 -0.034 0.000 0.942 120 T CA -0.811 61.264 62.100 -0.043 0.000 1.161 120 T CB 0.447 69.281 68.868 -0.056 0.000 0.885 120 T HN 0.261 nan 8.240 nan 0.000 0.534 121 P HA 0.289 nan 4.420 nan 0.000 0.275 121 P C -0.138 177.144 177.300 -0.031 0.000 1.228 121 P CA -0.600 62.484 63.100 -0.026 0.000 0.786 121 P CB 0.602 32.289 31.700 -0.021 0.000 0.927 122 E N 1.379 121.563 120.200 -0.028 0.000 2.502 122 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 122 E C -0.553 176.027 176.600 -0.033 0.000 0.974 122 E CA 0.603 56.985 56.400 -0.031 0.000 0.936 122 E CB -0.282 29.403 29.700 -0.026 0.000 0.926 122 E HN 0.292 nan 8.360 nan 0.000 0.459 123 I N 4.251 124.797 120.570 -0.040 0.000 2.378 123 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 123 I C 0.196 176.290 176.117 -0.039 0.000 0.992 123 I CA -0.709 60.567 61.300 -0.041 0.000 1.154 123 I CB 1.454 39.424 38.000 -0.051 0.000 1.315 123 I HN 0.290 nan 8.210 nan 0.000 0.448 124 E N 6.295 126.474 120.200 -0.035 0.000 2.166 124 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 124 E C -0.874 175.704 176.600 -0.037 0.000 0.941 124 E CA -0.695 55.684 56.400 -0.035 0.000 0.784 124 E CB 3.156 32.838 29.700 -0.031 0.000 1.115 124 E HN 0.525 nan 8.360 nan 0.000 0.399 125 I N 5.087 125.635 120.570 -0.038 0.000 2.306 125 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 125 I C -1.944 174.140 176.117 -0.054 0.000 1.036 125 I CA -1.875 59.401 61.300 -0.040 0.000 1.221 125 I CB 0.865 38.847 38.000 -0.030 0.000 1.385 125 I HN 0.224 nan 8.210 nan 0.000 0.472 126 P HA 0.014 nan 4.420 nan 0.000 0.267 126 P C -0.402 176.817 177.300 -0.134 0.000 1.201 126 P CA -0.045 63.000 63.100 -0.092 0.000 0.775 126 P CB 0.617 32.258 31.700 -0.100 0.000 0.854 127 S N 0.568 116.183 115.700 -0.141 0.000 2.584 127 S HA 0.474 4.944 4.470 -0.000 0.000 0.273 127 S C -0.287 174.134 174.600 -0.299 0.000 1.311 127 S CA -0.506 57.577 58.200 -0.194 0.000 1.034 127 S CB -0.159 62.962 63.200 -0.131 0.000 0.939 127 S HN 0.292 nan 8.310 nan 0.000 0.513 128 L N 5.037 125.961 121.223 -0.500 0.000 2.482 128 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 128 L C -2.147 174.287 176.870 -0.727 0.000 0.967 128 L CA -1.690 52.723 54.840 -0.713 0.000 0.851 128 L CB 2.403 43.807 42.059 -1.091 0.000 1.242 128 L HN 0.511 nan 8.230 nan 0.000 0.404 129 P HA -0.037 nan 4.420 nan 0.000 0.244 129 P C -0.739 176.507 177.300 -0.090 0.000 1.723 129 P CA -0.177 62.818 63.100 -0.176 0.000 1.110 129 P CB -0.241 31.409 31.700 -0.084 0.000 1.972 130 W N 2.014 123.314 121.300 0.000 0.000 2.303 130 W HA 0.063 4.723 4.660 -0.000 0.000 0.318 130 W C 1.550 178.035 176.519 -0.058 0.000 1.362 130 W CA 0.030 57.360 57.345 -0.026 0.000 1.234 130 W CB 0.291 29.731 29.460 -0.032 0.000 1.248 130 W HN 0.270 nan 8.180 nan 0.000 0.546 131 T N -0.720 113.905 114.554 0.119 0.000 3.039 131 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 131 T C 0.536 175.109 174.700 -0.212 0.000 1.052 131 T CA 0.301 62.404 62.100 0.006 0.000 1.125 131 T CB -0.078 68.832 68.868 0.070 0.000 0.908 131 T HN -0.008 nan 8.240 nan 0.000 0.473 132 V N 1.693 121.342 119.914 -0.443 0.000 2.713 132 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 132 V C -0.387 175.483 176.094 -0.375 0.000 1.052 132 V CA -1.052 60.864 62.300 -0.639 0.000 0.967 132 V CB 1.654 32.736 31.823 -1.234 0.000 1.019 132 V HN 0.523 nan 8.190 nan 0.000 0.459 133 K N 2.193 122.448 120.400 -0.242 0.000 2.550 133 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 133 K C -1.361 175.203 176.600 -0.059 0.000 0.943 133 K CA -0.376 55.828 56.287 -0.139 0.000 0.806 133 K CB 2.168 34.609 32.500 -0.098 0.000 1.289 133 K HN 0.927 nan 8.250 nan 0.000 0.435 134 A N 2.351 125.173 122.820 0.004 0.000 2.566 134 A HA 0.743 5.062 4.320 -0.000 0.000 0.292 134 A C -1.546 176.070 177.584 0.054 0.000 1.112 134 A CA -0.717 51.349 52.037 0.049 0.000 0.707 134 A CB 1.981 21.048 19.000 0.112 0.000 1.302 134 A HN 0.338 nan 8.150 nan 0.000 0.409 135 V N 0.985 120.932 119.914 0.055 0.000 2.487 135 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 135 V C -0.148 175.986 176.094 0.067 0.000 1.028 135 V CA -0.413 61.919 62.300 0.054 0.000 0.860 135 V CB 1.056 32.900 31.823 0.035 0.000 0.991 135 V HN 1.375 nan 8.190 nan 0.000 0.427 136 V N 2.561 122.519 119.914 0.073 0.000 3.130 136 V HA 0.690 4.809 4.120 -0.000 0.000 0.310 136 V C -0.694 175.425 176.094 0.042 0.000 1.158 136 V CA -1.076 61.267 62.300 0.072 0.000 1.029 136 V CB 2.211 34.099 31.823 0.108 0.000 1.057 136 V HN 0.639 nan 8.190 nan 0.000 0.436 137 L N 1.844 123.082 121.223 0.025 0.000 2.350 137 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 137 L C 1.843 178.702 176.870 -0.019 0.000 1.099 137 L CA 0.072 54.913 54.840 0.003 0.000 0.808 137 L CB 1.639 43.697 42.059 -0.001 0.000 1.149 137 L HN 1.005 nan 8.230 nan 0.000 0.442 138 A N 2.911 125.711 122.820 -0.034 0.000 1.940 138 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 138 A C 2.069 179.612 177.584 -0.069 0.000 1.176 138 A CA 1.882 53.885 52.037 -0.058 0.000 0.631 138 A CB -0.949 18.000 19.000 -0.084 0.000 0.814 138 A HN 0.990 nan 8.150 nan 0.000 0.446 139 G N -0.642 108.124 108.800 -0.057 0.000 2.422 139 G HA2 0.012 3.972 3.960 -0.000 0.000 0.218 139 G HA3 0.012 3.972 3.960 -0.000 0.000 0.218 139 G C 1.697 176.558 174.900 -0.065 0.000 1.146 139 G CA 1.461 46.527 45.100 -0.057 0.000 0.769 139 G HN 0.777 nan 8.290 nan 0.000 0.547 140 A N 0.791 123.576 122.820 -0.060 0.000 1.841 140 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 140 A C 2.427 179.912 177.584 -0.165 0.000 1.195 140 A CA 1.237 53.233 52.037 -0.069 0.000 0.611 140 A CB -0.578 18.410 19.000 -0.019 0.000 0.835 140 A HN 0.307 nan 8.150 nan 0.000 0.443 141 L N -0.524 120.577 121.223 -0.203 0.000 2.013 141 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 141 L C 2.603 179.321 176.870 -0.253 0.000 1.073 141 L CA 2.108 56.747 54.840 -0.335 0.000 0.753 141 L CB -0.608 41.324 42.059 -0.211 0.000 0.890 141 L HN 0.429 nan 8.230 nan 0.000 0.432 142 K N -0.536 119.772 120.400 -0.153 0.000 2.280 142 K HA -0.224 4.096 4.320 -0.000 0.000 0.202 142 K C 2.093 178.625 176.600 -0.114 0.000 1.047 142 K CA 1.071 57.288 56.287 -0.117 0.000 0.942 142 K CB -0.076 32.371 32.500 -0.088 0.000 0.739 142 K HN 0.164 nan 8.250 nan 0.000 0.457 143 R N 1.546 121.973 120.500 -0.121 0.000 2.070 143 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 143 R C 2.032 178.262 176.300 -0.117 0.000 1.147 143 R CA 2.017 58.060 56.100 -0.095 0.000 0.924 143 R CB -1.110 29.147 30.300 -0.072 0.000 0.827 143 R HN 0.032 nan 8.270 nan 0.000 0.431 144 A N 0.555 123.257 122.820 -0.197 0.000 1.881 144 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 144 A C 2.503 179.988 177.584 -0.165 0.000 1.215 144 A CA 2.599 54.493 52.037 -0.237 0.000 0.648 144 A CB -1.289 17.313 19.000 -0.663 0.000 0.832 144 A HN 0.249 nan 8.150 nan 0.000 0.455 145 V N -0.224 119.574 119.914 -0.193 0.000 2.287 145 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 145 V C 2.542 178.607 176.094 -0.049 0.000 1.053 145 V CA 2.518 64.764 62.300 -0.090 0.000 1.027 145 V CB -0.627 31.151 31.823 -0.074 0.000 0.646 145 V HN 0.630 nan 8.190 nan 0.000 0.447 146 K N -0.473 119.891 120.400 -0.060 0.000 2.283 146 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 146 K C 2.108 178.693 176.600 -0.025 0.000 1.048 146 K CA 1.130 57.392 56.287 -0.041 0.000 0.948 146 K CB -0.199 32.273 32.500 -0.047 0.000 0.742 146 K HN 0.490 nan 8.250 nan 0.000 0.458 147 A N 0.646 123.452 122.820 -0.023 0.000 1.930 147 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 147 A C 2.212 179.805 177.584 0.014 0.000 1.176 147 A CA 1.332 53.367 52.037 -0.004 0.000 0.632 147 A CB -0.462 18.538 19.000 -0.001 0.000 0.819 147 A HN 0.350 nan 8.150 nan 0.000 0.445 148 A N 0.533 123.365 122.820 0.020 0.000 1.851 148 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 148 A C 2.078 179.682 177.584 0.034 0.000 1.195 148 A CA 2.242 54.307 52.037 0.047 0.000 0.622 148 A CB -0.645 18.397 19.000 0.070 0.000 0.831 148 A HN 0.530 nan 8.150 nan 0.000 0.444 149 K N -1.007 119.403 120.400 0.017 0.000 2.144 149 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 149 K C 1.623 178.227 176.600 0.008 0.000 1.047 149 K CA 1.752 58.044 56.287 0.008 0.000 0.927 149 K CB -0.342 32.152 32.500 -0.010 0.000 0.716 149 K HN 0.276 nan 8.250 nan 0.000 0.454 150 L N 0.024 121.251 121.223 0.007 0.000 2.191 150 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 150 L C 1.924 178.803 176.870 0.015 0.000 1.103 150 L CA 1.182 56.026 54.840 0.007 0.000 0.769 150 L CB -0.082 41.981 42.059 0.006 0.000 0.908 150 L HN 0.102 nan 8.230 nan 0.000 0.438 151 V N -3.203 116.727 119.914 0.026 0.000 3.085 151 V HA 0.216 4.336 4.120 -0.000 0.000 0.245 151 V C 0.859 176.977 176.094 0.041 0.000 1.114 151 V CA 0.700 63.021 62.300 0.035 0.000 1.108 151 V CB 0.659 32.508 31.823 0.045 0.000 0.798 151 V HN 0.392 nan 8.190 nan 0.000 0.471 152 S N -0.599 115.126 115.700 0.042 0.000 2.636 152 S HA 0.208 4.678 4.470 -0.000 0.000 0.268 152 S C -0.740 173.881 174.600 0.037 0.000 1.159 152 S CA 0.034 58.262 58.200 0.046 0.000 0.815 152 S CB 1.704 64.948 63.200 0.072 0.000 1.130 152 S HN 0.458 nan 8.310 nan 0.000 0.471 153 D N 0.496 120.915 120.400 0.033 0.000 2.349 153 D HA 0.201 4.841 4.640 -0.000 0.000 0.214 153 D C 0.151 176.471 176.300 0.034 0.000 1.063 153 D CA -0.012 54.005 54.000 0.029 0.000 0.847 153 D CB 0.304 41.120 40.800 0.026 0.000 0.933 153 D HN 0.162 nan 8.370 nan 0.000 0.513 154 S N 0.267 115.980 115.700 0.022 0.000 2.536 154 S HA 0.595 5.065 4.470 -0.000 0.000 0.298 154 S C -0.665 173.935 174.600 -0.001 0.000 1.083 154 S CA -0.751 57.431 58.200 -0.029 0.000 0.995 154 S CB 2.372 65.508 63.200 -0.107 0.000 1.058 154 S HN 0.251 nan 8.310 nan 0.000 0.488 155 I N 2.333 122.902 120.570 -0.002 0.000 2.545 155 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 155 I C -1.765 174.410 176.117 0.096 0.000 1.040 155 I CA -0.891 60.486 61.300 0.127 0.000 1.068 155 I CB 1.149 39.296 38.000 0.245 0.000 1.251 155 I HN 0.594 nan 8.210 nan 0.000 0.424 156 Y N 6.451 126.888 120.300 0.229 0.000 2.313 156 Y HA 0.387 4.937 4.550 -0.000 0.000 0.332 156 Y C -0.635 175.439 175.900 0.291 0.000 1.071 156 Y CA 0.070 58.299 58.100 0.214 0.000 1.169 156 Y CB 1.155 39.684 38.460 0.115 0.000 1.192 156 Y HN 0.350 nan 8.280 nan 0.000 0.487 157 F N 4.731 124.738 119.950 0.094 0.000 2.411 157 F HA 0.577 5.104 4.527 -0.000 0.000 0.352 157 F C -0.243 175.534 175.800 -0.038 0.000 1.123 157 F CA -0.596 57.291 58.000 -0.188 0.000 1.044 157 F CB 0.858 39.400 39.000 -0.763 0.000 1.135 157 F HN 0.248 nan 8.300 nan 0.000 0.461 158 M N 3.776 123.444 119.600 0.113 0.000 2.501 158 M HA 0.774 5.254 4.480 -0.000 0.000 0.293 158 M C -1.121 175.331 176.300 0.254 0.000 1.192 158 M CA -0.777 54.699 55.300 0.294 0.000 0.886 158 M CB 2.600 35.292 32.600 0.154 0.000 1.710 158 M HN 0.526 nan 8.290 nan 0.000 0.457 159 A N 1.087 124.083 122.820 0.293 0.000 2.486 159 A HA 0.895 5.215 4.320 -0.000 0.000 0.300 159 A C -0.399 177.356 177.584 0.284 0.000 1.048 159 A CA -0.604 51.545 52.037 0.186 0.000 0.696 159 A CB 1.587 20.614 19.000 0.046 0.000 1.278 159 A HN 0.863 nan 8.150 nan 0.000 0.405 160 T N -1.185 113.496 114.554 0.212 0.000 2.876 160 T HA 0.686 5.036 4.350 -0.000 0.000 0.277 160 T C -2.295 172.545 174.700 0.232 0.000 0.997 160 T CA -1.673 60.536 62.100 0.182 0.000 0.966 160 T CB 1.130 70.029 68.868 0.052 0.000 1.312 160 T HN 0.179 nan 8.240 nan 0.000 0.598 161 P HA 0.191 nan 4.420 nan 0.000 0.231 161 P C 0.546 177.881 177.300 0.059 0.000 1.168 161 P CA 0.601 63.759 63.100 0.097 0.000 0.779 161 P CB 0.081 31.799 31.700 0.029 0.000 0.844 162 E N -1.414 118.810 120.200 0.041 0.000 2.489 162 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 162 E C 0.369 176.983 176.600 0.023 0.000 1.006 162 E CA 0.212 56.627 56.400 0.026 0.000 0.936 162 E CB 0.337 30.045 29.700 0.014 0.000 1.002 162 E HN 0.051 nan 8.360 nan 0.000 0.488 163 K N 1.015 121.433 120.400 0.030 0.000 2.578 163 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 163 K C -1.767 174.827 176.600 -0.010 0.000 0.955 163 K CA -0.814 55.478 56.287 0.008 0.000 0.825 163 K CB 1.216 33.721 32.500 0.008 0.000 1.151 163 K HN -0.082 nan 8.250 nan 0.000 0.432 164 L N 3.375 124.559 121.223 -0.066 0.000 2.298 164 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 164 L C -1.289 175.353 176.870 -0.381 0.000 1.013 164 L CA 0.242 54.968 54.840 -0.190 0.000 0.824 164 L CB 1.760 43.730 42.059 -0.149 0.000 1.221 164 L HN 0.529 nan 8.230 nan 0.000 0.418 165 T N 5.159 119.415 114.554 -0.497 0.000 2.848 165 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 165 T C -0.928 173.360 174.700 -0.687 0.000 0.995 165 T CA -0.065 61.771 62.100 -0.440 0.000 0.970 165 T CB 0.685 69.457 68.868 -0.160 0.000 0.976 165 T HN 0.184 nan 8.240 nan 0.000 0.441 166 F N 3.619 123.496 119.950 -0.123 0.000 2.375 166 F HA 0.542 5.069 4.527 0.000 0.000 0.361 166 F C 0.527 176.311 175.800 -0.026 0.000 1.117 166 F CA -1.057 56.846 58.000 -0.161 0.000 1.037 166 F CB 1.223 40.059 39.000 -0.274 0.000 1.192 166 F HN 0.381 nan 8.300 nan 0.000 0.452 167 K N 1.820 122.348 120.400 0.213 0.000 2.435 167 K HA 0.993 5.313 4.320 -0.000 0.000 0.251 167 K C -1.734 175.033 176.600 0.279 0.000 0.954 167 K CA -1.026 55.372 56.287 0.184 0.000 0.820 167 K CB 2.609 35.164 32.500 0.093 0.000 1.292 167 K HN 0.600 nan 8.250 nan 0.000 0.436 168 A N 1.400 124.342 122.820 0.203 0.000 2.454 168 A HA 0.589 4.909 4.320 -0.000 0.000 0.302 168 A C -1.542 176.134 177.584 0.154 0.000 1.079 168 A CA -0.675 51.497 52.037 0.225 0.000 0.731 168 A CB 1.852 20.944 19.000 0.153 0.000 1.299 168 A HN 0.866 nan 8.150 nan 0.000 0.413 169 E N 0.556 120.856 120.200 0.168 0.000 2.278 169 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 169 E C -0.134 176.523 176.600 0.094 0.000 0.890 169 E CA -0.431 56.029 56.400 0.101 0.000 0.770 169 E CB 1.899 31.639 29.700 0.065 0.000 1.212 169 E HN 0.979 nan 8.360 nan 0.000 0.415 170 G N 1.919 110.757 108.800 0.063 0.000 2.887 170 G HA2 0.125 4.085 3.960 -0.000 0.000 0.277 170 G HA3 0.125 4.085 3.960 -0.000 0.000 0.277 170 G C 0.724 175.647 174.900 0.038 0.000 1.346 170 G CA -0.222 44.908 45.100 0.050 0.000 1.058 170 G HN 0.669 nan 8.290 nan 0.000 0.535 171 N N 0.251 118.969 118.700 0.031 0.000 2.061 171 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 171 N C 0.677 176.199 175.510 0.020 0.000 1.030 171 N CA 2.358 55.422 53.050 0.024 0.000 0.856 171 N CB -0.222 38.276 38.487 0.020 0.000 1.023 171 N HN 0.524 nan 8.380 nan 0.000 0.424 172 D N -1.818 118.594 120.400 0.019 0.000 2.582 172 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 172 D C -0.542 175.768 176.300 0.016 0.000 1.334 172 D CA -0.481 53.529 54.000 0.016 0.000 0.805 172 D CB -0.218 40.590 40.800 0.012 0.000 1.087 172 D HN 0.341 nan 8.370 nan 0.000 0.499 173 S N -0.542 115.171 115.700 0.021 0.000 2.579 173 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 173 S C -0.913 173.703 174.600 0.028 0.000 1.141 173 S CA -0.929 57.283 58.200 0.021 0.000 0.843 173 S CB 2.771 65.983 63.200 0.020 0.000 1.122 173 S HN 0.296 nan 8.310 nan 0.000 0.468 174 E N -0.334 119.882 120.200 0.027 0.000 2.413 174 E HA 0.744 5.094 4.350 -0.000 0.000 0.277 174 E C -1.996 174.625 176.600 0.035 0.000 0.958 174 E CA -1.203 55.217 56.400 0.034 0.000 0.779 174 E CB 2.263 31.978 29.700 0.024 0.000 1.278 174 E HN 0.641 nan 8.360 nan 0.000 0.456 175 V N 1.955 121.898 119.914 0.048 0.000 2.610 175 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 175 V C -1.319 174.811 176.094 0.060 0.000 1.067 175 V CA -0.535 61.793 62.300 0.047 0.000 0.894 175 V CB 1.688 33.537 31.823 0.044 0.000 1.015 175 V HN 0.761 nan 8.190 nan 0.000 0.432 176 R N 3.904 124.432 120.500 0.047 0.000 2.255 176 R HA 0.663 5.003 4.340 -0.000 0.000 0.326 176 R C -0.676 175.660 176.300 0.059 0.000 0.986 176 R CA -0.225 55.905 56.100 0.050 0.000 0.847 176 R CB 1.515 31.831 30.300 0.026 0.000 1.111 176 R HN 0.736 nan 8.270 nan 0.000 0.452 177 T N 3.679 118.292 114.554 0.097 0.000 2.771 177 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 177 T C -1.289 173.477 174.700 0.111 0.000 0.982 177 T CA -0.458 61.712 62.100 0.116 0.000 0.978 177 T CB 1.472 70.442 68.868 0.170 0.000 0.930 177 T HN 0.350 nan 8.240 nan 0.000 0.447 178 V N 6.402 126.353 119.914 0.062 0.000 2.483 178 V HA 0.622 4.742 4.120 -0.000 0.000 0.297 178 V C -1.360 174.749 176.094 0.024 0.000 1.027 178 V CA -0.841 61.466 62.300 0.011 0.000 0.855 178 V CB 1.094 32.910 31.823 -0.011 0.000 0.995 178 V HN 0.769 nan 8.190 nan 0.000 0.424 179 L N 6.864 128.092 121.223 0.009 0.000 2.322 179 L HA 0.719 5.058 4.340 -0.000 0.000 0.281 179 L C 0.391 177.267 176.870 0.010 0.000 1.014 179 L CA -0.327 54.531 54.840 0.032 0.000 0.815 179 L CB 2.093 44.197 42.059 0.076 0.000 1.247 179 L HN 0.848 nan 8.230 nan 0.000 0.421 180 T N -1.156 113.409 114.554 0.018 0.000 2.883 180 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 180 T C 1.042 175.755 174.700 0.021 0.000 1.041 180 T CA -0.908 61.202 62.100 0.015 0.000 1.007 180 T CB 1.422 70.297 68.868 0.012 0.000 1.220 180 T HN 0.338 nan 8.240 nan 0.000 0.552 181 M N 0.155 119.766 119.600 0.019 0.000 2.426 181 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 181 M C 1.874 178.185 176.300 0.017 0.000 1.068 181 M CA 1.255 56.567 55.300 0.019 0.000 1.066 181 M CB -1.633 30.977 32.600 0.017 0.000 1.399 181 M HN 0.853 nan 8.290 nan 0.000 0.449 182 E N 0.165 120.375 120.200 0.015 0.000 2.268 182 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 182 E C -0.109 176.500 176.600 0.015 0.000 0.995 182 E CA 0.445 56.853 56.400 0.014 0.000 0.836 182 E CB 0.302 30.009 29.700 0.011 0.000 0.763 182 E HN 0.464 nan 8.360 nan 0.000 0.491 183 D N -0.055 120.357 120.400 0.020 0.000 2.255 183 D HA 0.025 4.665 4.640 -0.000 0.000 0.249 183 D C -1.658 174.656 176.300 0.022 0.000 1.078 183 D CA -1.456 52.557 54.000 0.022 0.000 0.896 183 D CB 1.204 42.022 40.800 0.029 0.000 1.194 183 D HN -0.048 nan 8.370 nan 0.000 0.429 184 P HA -0.114 nan 4.420 nan 0.000 0.215 184 P C 1.542 178.854 177.300 0.020 0.000 1.157 184 P CA 0.998 64.107 63.100 0.016 0.000 0.868 184 P CB 0.064 31.770 31.700 0.010 0.000 0.788 185 G N -0.631 108.183 108.800 0.023 0.000 2.499 185 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.221 185 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.221 185 G C 0.464 175.391 174.900 0.045 0.000 1.109 185 G CA 0.170 45.288 45.100 0.029 0.000 0.749 185 G HN 0.254 nan 8.290 nan 0.000 0.568 186 L N 0.613 121.864 121.223 0.047 0.000 2.272 186 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 186 L C 0.793 177.686 176.870 0.039 0.000 1.032 186 L CA -0.352 54.520 54.840 0.053 0.000 0.810 186 L CB 1.429 43.520 42.059 0.054 0.000 1.205 186 L HN -0.008 nan 8.230 nan 0.000 0.422 187 L N 2.634 123.880 121.223 0.039 0.000 2.515 187 L HA 0.395 4.735 4.340 -0.000 0.000 0.223 187 L C -0.351 176.535 176.870 0.027 0.000 1.079 187 L CA 0.115 54.973 54.840 0.029 0.000 0.857 187 L CB 0.225 42.299 42.059 0.026 0.000 1.050 187 L HN 0.646 nan 8.230 nan 0.000 0.476 188 D N -0.370 120.048 120.400 0.032 0.000 2.745 188 D HA 0.464 5.104 4.640 -0.000 0.000 0.221 188 D C -1.810 174.507 176.300 0.028 0.000 1.237 188 D CA -0.361 53.655 54.000 0.026 0.000 0.781 188 D CB 2.043 42.856 40.800 0.021 0.000 1.575 188 D HN -0.186 nan 8.370 nan 0.000 0.482 189 L N 2.240 123.477 121.223 0.023 0.000 2.580 189 L HA 0.696 5.036 4.340 -0.000 0.000 0.266 189 L C -1.870 175.012 176.870 0.019 0.000 0.955 189 L CA -0.214 54.638 54.840 0.020 0.000 0.886 189 L CB 1.913 43.989 42.059 0.028 0.000 1.263 189 L HN 0.391 nan 8.230 nan 0.000 0.406 190 E N 2.940 123.141 120.200 0.001 0.000 2.218 190 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 190 E C -1.667 174.934 176.600 0.002 0.000 0.879 190 E CA -0.398 56.011 56.400 0.015 0.000 0.762 190 E CB 0.911 30.615 29.700 0.008 0.000 1.166 190 E HN 0.528 nan 8.360 nan 0.000 0.415 191 H N 3.604 122.657 119.070 -0.028 0.000 2.511 191 H HA 0.363 4.919 4.556 -0.000 0.000 0.328 191 H C -0.641 174.676 175.328 -0.018 0.000 1.044 191 H CA -0.438 55.587 56.048 -0.037 0.000 1.212 191 H CB 1.103 30.846 29.762 -0.031 0.000 1.428 191 H HN 0.385 nan 8.280 nan 0.000 0.483 192 K N 5.975 126.533 120.400 0.262 0.000 3.001 192 K HA 0.193 4.513 4.320 -0.000 0.000 0.257 192 K C -0.011 176.712 176.600 0.204 0.000 1.290 192 K CA 0.020 56.412 56.287 0.174 0.000 1.252 192 K CB 0.039 32.600 32.500 0.103 0.000 1.656 192 K HN 0.687 nan 8.250 nan 0.000 0.351 193 M N -2.250 117.438 119.600 0.147 0.000 1.583 193 M HA -0.150 4.330 4.480 -0.000 0.000 0.564 193 M C -0.736 175.200 176.300 -0.605 0.000 2.204 193 M CA 0.029 55.274 55.300 -0.092 0.000 0.552 193 M CB 0.343 32.968 32.600 0.042 0.000 4.297 193 M HN 0.012 nan 8.290 nan 0.000 0.495 194 T N 0.236 114.392 114.554 -0.663 0.000 3.200 194 T HA 0.334 4.684 4.350 -0.000 0.000 0.259 194 T C -1.250 173.280 174.700 -0.284 0.000 0.855 194 T CA -0.012 61.736 62.100 -0.587 0.000 0.865 194 T CB 0.561 69.276 68.868 -0.255 0.000 1.270 194 T HN 0.433 nan 8.240 nan 0.000 0.563 195 K N 1.704 122.064 120.400 -0.067 0.000 2.413 195 K HA 0.819 5.139 4.320 -0.000 0.000 0.257 195 K C -1.317 175.424 176.600 0.235 0.000 0.946 195 K CA -0.691 55.651 56.287 0.092 0.000 0.823 195 K CB 2.427 34.950 32.500 0.037 0.000 1.109 195 K HN 0.149 nan 8.250 nan 0.000 0.427 196 A N 3.406 126.413 122.820 0.313 0.000 2.442 196 A HA 0.480 4.800 4.320 -0.000 0.000 0.284 196 A C -1.287 176.549 177.584 0.421 0.000 1.058 196 A CA -0.719 51.517 52.037 0.330 0.000 0.738 196 A CB 1.199 20.307 19.000 0.180 0.000 1.242 196 A HN 0.655 nan 8.150 nan 0.000 0.421 197 K N 1.675 122.353 120.400 0.464 0.000 2.581 197 K HA 0.660 4.980 4.320 -0.000 0.000 0.249 197 K C -1.390 175.490 176.600 0.465 0.000 0.966 197 K CA -0.063 56.507 56.287 0.473 0.000 0.811 197 K CB 1.829 34.546 32.500 0.362 0.000 1.223 197 K HN 0.836 nan 8.250 nan 0.000 0.438 198 S N 2.150 118.056 115.700 0.344 0.000 2.607 198 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 198 S C -1.886 172.504 174.600 -0.351 0.000 1.148 198 S CA -0.531 57.653 58.200 -0.027 0.000 0.833 198 S CB 1.777 64.899 63.200 -0.130 0.000 1.130 198 S HN 0.716 nan 8.310 nan 0.000 0.470 199 A N 1.876 124.211 122.820 -0.809 0.000 2.355 199 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 199 A C -1.872 175.055 177.584 -1.096 0.000 1.094 199 A CA -0.447 51.031 52.037 -0.932 0.000 0.764 199 A CB 0.617 19.035 19.000 -0.970 0.000 1.230 199 A HN 0.738 nan 8.150 nan 0.000 0.448 200 Y N 0.152 120.307 120.300 -0.241 0.000 2.605 200 Y HA 0.606 5.156 4.550 -0.000 0.000 0.343 200 Y C 0.934 176.781 175.900 -0.089 0.000 1.036 200 Y CA -0.752 57.233 58.100 -0.192 0.000 1.065 200 Y CB 1.747 40.041 38.460 -0.276 0.000 1.288 200 Y HN 0.804 nan 8.280 nan 0.000 0.481 201 G N 0.477 109.364 108.800 0.145 0.000 2.360 201 G HA2 0.330 4.290 3.960 -0.000 0.000 0.279 201 G HA3 0.330 4.290 3.960 -0.000 0.000 0.279 201 G C 0.653 175.680 174.900 0.213 0.000 1.189 201 G CA -0.348 44.878 45.100 0.210 0.000 0.941 201 G HN 0.630 nan 8.290 nan 0.000 0.445 202 V N 3.325 123.315 119.914 0.127 0.000 2.313 202 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 202 V C 3.155 179.281 176.094 0.052 0.000 1.070 202 V CA 2.820 65.172 62.300 0.086 0.000 1.057 202 V CB -0.879 30.974 31.823 0.051 0.000 0.653 202 V HN 0.837 nan 8.190 nan 0.000 0.450 203 A N -1.206 121.622 122.820 0.013 0.000 1.858 203 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 203 A C 2.025 179.537 177.584 -0.119 0.000 1.190 203 A CA 2.038 54.002 52.037 -0.122 0.000 0.617 203 A CB -0.842 17.998 19.000 -0.266 0.000 0.827 203 A HN 0.565 nan 8.150 nan 0.000 0.443 204 Y N 0.497 120.823 120.300 0.045 0.000 2.102 204 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 204 Y C 2.306 178.248 175.900 0.071 0.000 1.178 204 Y CA 1.808 59.984 58.100 0.127 0.000 1.146 204 Y CB -0.599 37.913 38.460 0.086 0.000 0.968 204 Y HN 0.184 nan 8.280 nan 0.000 0.504 205 L N -0.280 121.023 121.223 0.133 0.000 2.093 205 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 205 L C 2.437 179.305 176.870 -0.003 0.000 1.085 205 L CA 1.846 56.705 54.840 0.031 0.000 0.755 205 L CB -0.696 41.386 42.059 0.039 0.000 0.904 205 L HN 0.319 nan 8.230 nan 0.000 0.435 206 E N 0.557 120.750 120.200 -0.010 0.000 2.106 206 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 206 E C 1.509 178.067 176.600 -0.070 0.000 0.984 206 E CA 1.409 57.780 56.400 -0.048 0.000 0.806 206 E CB 0.115 29.781 29.700 -0.057 0.000 0.750 206 E HN 0.372 nan 8.360 nan 0.000 0.458 207 D N 0.391 120.743 120.400 -0.080 0.000 2.183 207 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 207 D C 1.995 178.260 176.300 -0.059 0.000 0.969 207 D CA 0.712 54.625 54.000 -0.146 0.000 0.842 207 D CB -0.007 40.568 40.800 -0.375 0.000 0.957 207 D HN 0.339 nan 8.370 nan 0.000 0.484 208 I N 0.299 120.865 120.570 -0.007 0.000 2.202 208 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 208 I C 2.005 178.094 176.117 -0.046 0.000 1.091 208 I CA 0.832 62.037 61.300 -0.158 0.000 1.368 208 I CB -0.076 37.671 38.000 -0.422 0.000 1.058 208 I HN -0.051 nan 8.210 nan 0.000 0.410 209 L N 0.094 121.285 121.223 -0.053 0.000 2.554 209 L HA 0.008 4.348 4.340 -0.000 0.000 0.226 209 L C 2.517 179.336 176.870 -0.085 0.000 1.137 209 L CA 0.292 55.092 54.840 -0.067 0.000 0.863 209 L CB -0.461 41.559 42.059 -0.065 0.000 0.985 209 L HN 0.176 nan 8.230 nan 0.000 0.451 210 R N -0.008 120.449 120.500 -0.071 0.000 2.092 210 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 210 R C 2.319 178.577 176.300 -0.071 0.000 1.119 210 R CA 1.495 57.552 56.100 -0.071 0.000 0.970 210 R CB 0.016 30.273 30.300 -0.072 0.000 0.864 210 R HN 0.193 nan 8.270 nan 0.000 0.440 211 S N 0.793 116.456 115.700 -0.062 0.000 2.382 211 S HA -0.011 4.458 4.470 -0.000 0.000 0.228 211 S C 0.792 175.322 174.600 -0.116 0.000 1.027 211 S CA 0.471 58.633 58.200 -0.062 0.000 0.991 211 S CB -0.139 63.052 63.200 -0.015 0.000 0.823 211 S HN 0.206 nan 8.310 nan 0.000 0.469 212 L N 1.519 122.620 121.223 -0.202 0.000 2.506 212 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 212 L C 0.576 177.363 176.870 -0.138 0.000 1.228 212 L CA -0.686 54.008 54.840 -0.242 0.000 0.850 212 L CB -0.003 41.851 42.059 -0.341 0.000 1.110 212 L HN 0.171 nan 8.230 nan 0.000 0.496 213 A N 1.482 124.234 122.820 -0.113 0.000 2.302 213 A HA 0.189 4.509 4.320 -0.000 0.000 0.285 213 A C 0.695 178.238 177.584 -0.069 0.000 1.105 213 A CA -0.599 51.394 52.037 -0.073 0.000 0.816 213 A CB 0.448 19.418 19.000 -0.051 0.000 1.067 213 A HN 0.824 nan 8.150 nan 0.000 0.489 214 D N 1.252 121.620 120.400 -0.053 0.000 2.228 214 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 214 D C 1.877 178.153 176.300 -0.040 0.000 0.988 214 D CA 1.954 55.925 54.000 -0.048 0.000 0.864 214 D CB -0.066 40.711 40.800 -0.038 0.000 0.928 214 D HN 0.609 nan 8.370 nan 0.000 0.469 215 A N 0.480 123.279 122.820 -0.035 0.000 2.081 215 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 215 A C 0.512 178.082 177.584 -0.023 0.000 1.158 215 A CA -0.032 51.991 52.037 -0.024 0.000 0.724 215 A CB 0.102 19.091 19.000 -0.018 0.000 0.826 215 A HN -0.019 nan 8.150 nan 0.000 0.463 216 D N 2.271 122.648 120.400 -0.038 0.000 2.586 216 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 216 D C -0.047 176.242 176.300 -0.019 0.000 1.132 216 D CA 0.703 54.681 54.000 -0.038 0.000 0.860 216 D CB 0.322 41.067 40.800 -0.091 0.000 1.159 216 D HN 0.484 nan 8.370 nan 0.000 0.490 217 E N 0.641 120.845 120.200 0.007 0.000 2.360 217 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 217 E C -0.455 176.175 176.600 0.050 0.000 1.022 217 E CA -0.313 56.103 56.400 0.026 0.000 0.887 217 E CB 1.171 30.889 29.700 0.031 0.000 0.990 217 E HN 0.112 nan 8.360 nan 0.000 0.426 218 V N 4.758 124.706 119.914 0.057 0.000 2.588 218 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 218 V C -0.093 176.048 176.094 0.078 0.000 1.042 218 V CA -0.699 61.655 62.300 0.091 0.000 0.877 218 V CB 1.567 33.440 31.823 0.083 0.000 0.996 218 V HN 0.563 nan 8.190 nan 0.000 0.425 219 I N 5.299 125.910 120.570 0.070 0.000 2.353 219 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 219 I C -0.547 175.577 176.117 0.013 0.000 0.992 219 I CA -0.237 61.079 61.300 0.027 0.000 1.268 219 I CB 1.385 39.379 38.000 -0.011 0.000 1.387 219 I HN 0.432 nan 8.210 nan 0.000 0.478 220 I N 6.402 126.985 120.570 0.021 0.000 2.569 220 I HA 0.509 4.679 4.170 -0.000 0.000 0.296 220 I C -0.386 175.694 176.117 -0.062 0.000 1.028 220 I CA -0.640 60.692 61.300 0.054 0.000 1.082 220 I CB 1.894 40.057 38.000 0.272 0.000 1.264 220 I HN 0.500 nan 8.210 nan 0.000 0.429 221 R N 5.555 125.922 120.500 -0.222 0.000 2.604 221 R HA 0.720 5.060 4.340 -0.000 0.000 0.281 221 R C -1.463 174.684 176.300 -0.254 0.000 1.020 221 R CA -0.623 55.173 56.100 -0.505 0.000 0.899 221 R CB 2.432 31.927 30.300 -1.340 0.000 1.205 221 R HN 0.574 nan 8.270 nan 0.000 0.450 222 F N -1.180 118.715 119.950 -0.093 0.000 3.090 222 F HA 0.902 5.429 4.527 -0.000 0.000 0.324 222 F C -0.416 175.597 175.800 0.355 0.000 1.189 222 F CA -0.810 57.334 58.000 0.240 0.000 0.907 222 F CB 0.997 40.106 39.000 0.182 0.000 1.445 222 F HN 0.650 nan 8.300 nan 0.000 0.500 223 G N -0.518 108.609 108.800 0.546 0.000 2.494 223 G HA2 0.413 4.373 3.960 -0.000 0.000 0.308 223 G HA3 0.413 4.373 3.960 -0.000 0.000 0.308 223 G C -2.404 172.745 174.900 0.416 0.000 1.263 223 G CA -0.841 44.472 45.100 0.356 0.000 0.840 223 G HN 0.920 nan 8.290 nan 0.000 0.479 224 F N 2.175 122.250 119.950 0.209 0.000 2.472 224 F HA 0.399 4.926 4.527 -0.000 0.000 0.364 224 F C 1.135 177.007 175.800 0.120 0.000 1.090 224 F CA 0.215 58.313 58.000 0.164 0.000 1.188 224 F CB 0.466 39.536 39.000 0.117 0.000 1.105 224 F HN 0.642 nan 8.300 nan 0.000 0.536 225 D N 4.823 124.723 120.400 -0.834 0.000 2.702 225 D HA -0.273 4.367 4.640 -0.000 0.000 0.233 225 D C -0.824 175.283 176.300 -0.322 0.000 1.164 225 D CA 0.782 54.300 54.000 -0.803 0.000 0.638 225 D CB -0.689 39.293 40.800 -1.362 0.000 1.041 225 D HN 0.371 nan 8.370 nan 0.000 0.422 226 I N 0.247 120.770 120.570 -0.079 0.000 2.689 226 I HA 0.357 4.527 4.170 -0.000 0.000 0.299 226 I C -2.055 174.186 176.117 0.206 0.000 1.059 226 I CA -2.125 59.203 61.300 0.046 0.000 1.055 226 I CB 1.921 39.951 38.000 0.050 0.000 1.243 226 I HN -0.215 nan 8.210 nan 0.000 0.425 227 P HA 0.010 nan 4.420 nan 0.000 0.264 227 P C -0.816 176.647 177.300 0.271 0.000 1.179 227 P CA -0.088 63.133 63.100 0.202 0.000 0.763 227 P CB 0.268 32.044 31.700 0.126 0.000 0.806 228 L N 4.478 125.652 121.223 -0.082 0.000 2.326 228 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 228 L C -0.759 175.997 176.870 -0.189 0.000 1.092 228 L CA -0.524 54.084 54.840 -0.387 0.000 0.810 228 L CB 0.496 41.687 42.059 -1.447 0.000 1.153 228 L HN 0.155 nan 8.230 nan 0.000 0.439 229 L N 6.123 127.224 121.223 -0.203 0.000 2.295 229 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 229 L C -1.360 175.402 176.870 -0.180 0.000 1.035 229 L CA -0.039 54.669 54.840 -0.220 0.000 0.806 229 L CB 0.989 42.759 42.059 -0.482 0.000 1.214 229 L HN 0.602 nan 8.230 nan 0.000 0.426 230 L N 5.664 126.852 121.223 -0.059 0.000 2.376 230 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 230 L C -0.661 176.267 176.870 0.096 0.000 0.987 230 L CA -0.693 54.168 54.840 0.035 0.000 0.828 230 L CB 1.721 43.829 42.059 0.082 0.000 1.249 230 L HN 0.623 nan 8.230 nan 0.000 0.409 231 K N 3.572 124.009 120.400 0.062 0.000 2.397 231 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 231 K C -1.695 174.982 176.600 0.130 0.000 0.932 231 K CA -0.591 55.703 56.287 0.012 0.000 0.795 231 K CB 1.746 34.212 32.500 -0.057 0.000 1.159 231 K HN 0.461 nan 8.250 nan 0.000 0.424 232 Y N 1.651 121.968 120.300 0.029 0.000 2.376 232 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 232 Y C -0.620 175.279 175.900 -0.001 0.000 0.965 232 Y CA -1.565 56.549 58.100 0.022 0.000 1.078 232 Y CB 1.086 39.573 38.460 0.046 0.000 1.193 232 Y HN 0.241 nan 8.280 nan 0.000 0.452 233 M N 4.876 124.572 119.600 0.159 0.000 2.200 233 M HA 0.260 4.740 4.480 -0.000 0.000 0.355 233 M C -0.497 175.878 176.300 0.124 0.000 1.283 233 M CA -0.689 54.661 55.300 0.083 0.000 1.124 233 M CB 1.164 33.798 32.600 0.057 0.000 1.625 233 M HN 0.724 nan 8.290 nan 0.000 0.463 234 V N 5.891 125.853 119.914 0.079 0.000 2.357 234 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 234 V C 0.530 176.663 176.094 0.064 0.000 1.018 234 V CA -0.570 61.788 62.300 0.097 0.000 0.841 234 V CB 0.617 32.493 31.823 0.088 0.000 0.991 234 V HN 0.952 nan 8.190 nan 0.000 0.437 235 R N 3.798 124.342 120.500 0.074 0.000 3.301 235 R HA -0.208 4.132 4.340 -0.000 0.000 0.249 235 R C 0.143 176.464 176.300 0.034 0.000 0.964 235 R CA 1.020 57.152 56.100 0.054 0.000 0.653 235 R CB -1.815 28.524 30.300 0.064 0.000 1.043 235 R HN 1.072 nan 8.270 nan 0.000 0.454 236 D N -1.816 118.604 120.400 0.032 0.000 2.904 236 D HA -0.232 4.408 4.640 -0.000 0.000 0.231 236 D C 0.527 176.834 176.300 0.012 0.000 1.185 236 D CA 1.458 55.471 54.000 0.021 0.000 0.783 236 D CB -0.732 40.078 40.800 0.017 0.000 0.961 236 D HN 0.678 nan 8.370 nan 0.000 0.409 237 A N -0.667 122.158 122.820 0.007 0.000 3.540 237 A HA 0.378 4.698 4.320 -0.000 0.000 0.195 237 A C 1.282 178.856 177.584 -0.016 0.000 1.308 237 A CA 0.315 52.350 52.037 -0.004 0.000 1.221 237 A CB -0.669 18.330 19.000 -0.001 0.000 0.893 237 A HN 0.823 nan 8.150 nan 0.000 0.419 238 G N 0.679 109.468 108.800 -0.019 0.000 2.554 238 G HA2 0.460 4.420 3.960 -0.000 0.000 0.238 238 G HA3 0.460 4.420 3.960 -0.000 0.000 0.238 238 G C -0.322 174.545 174.900 -0.055 0.000 1.259 238 G CA 0.313 45.386 45.100 -0.045 0.000 0.843 238 G HN 0.523 nan 8.290 nan 0.000 0.582 239 E N -0.769 119.371 120.200 -0.099 0.000 2.256 239 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 239 E C -1.133 175.322 176.600 -0.241 0.000 0.892 239 E CA -0.720 55.598 56.400 -0.136 0.000 0.775 239 E CB 2.706 32.332 29.700 -0.123 0.000 1.207 239 E HN 0.213 nan 8.360 nan 0.000 0.420 240 V N 1.754 121.446 119.914 -0.370 0.000 2.569 240 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 240 V C -0.814 174.932 176.094 -0.581 0.000 1.044 240 V CA -0.685 61.255 62.300 -0.600 0.000 0.874 240 V CB 1.958 33.191 31.823 -0.984 0.000 1.002 240 V HN 0.587 nan 8.190 nan 0.000 0.424 241 S N 4.517 119.884 115.700 -0.555 0.000 2.594 241 S HA 0.795 5.264 4.470 -0.000 0.000 0.296 241 S C -1.089 173.204 174.600 -0.512 0.000 1.124 241 S CA -0.383 57.599 58.200 -0.363 0.000 1.011 241 S CB 1.199 64.265 63.200 -0.225 0.000 1.016 241 S HN 0.466 nan 8.310 nan 0.000 0.485 242 F N 2.322 122.196 119.950 -0.127 0.000 2.467 242 F HA 0.535 5.062 4.527 -0.000 0.000 0.336 242 F C -0.198 175.534 175.800 -0.113 0.000 1.123 242 F CA -0.838 57.087 58.000 -0.125 0.000 0.964 242 F CB 1.039 39.951 39.000 -0.148 0.000 1.136 242 F HN 0.254 nan 8.300 nan 0.000 0.447 243 L N 5.044 126.311 121.223 0.074 0.000 2.282 243 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 243 L C -0.880 175.976 176.870 -0.024 0.000 1.033 243 L CA -0.679 54.186 54.840 0.042 0.000 0.807 243 L CB 1.291 43.392 42.059 0.071 0.000 1.209 243 L HN 0.455 nan 8.230 nan 0.000 0.423 244 I N 2.953 123.464 120.570 -0.098 0.000 2.389 244 I HA 0.426 4.595 4.170 -0.000 0.000 0.288 244 I C 0.504 176.593 176.117 -0.047 0.000 0.999 244 I CA -0.157 61.053 61.300 -0.151 0.000 1.129 244 I CB 1.829 39.679 38.000 -0.251 0.000 1.288 244 I HN 0.606 nan 8.210 nan 0.000 0.444 245 A N 8.748 131.535 122.820 -0.055 0.000 2.498 245 A HA 0.493 4.813 4.320 -0.000 0.000 0.239 245 A C -2.102 175.514 177.584 0.053 0.000 1.068 245 A CA -0.705 51.327 52.037 -0.010 0.000 0.766 245 A CB -0.599 18.353 19.000 -0.079 0.000 1.003 245 A HN 0.483 nan 8.150 nan 0.000 0.497 246 P HA 0.304 nan 4.420 nan 0.000 0.288 246 P C -0.144 177.007 177.300 -0.248 0.000 1.291 246 P CA -0.146 62.812 63.100 -0.237 0.000 0.766 246 P CB 0.670 32.200 31.700 -0.284 0.000 1.242 247 R N -1.838 118.462 120.500 -0.333 0.000 2.947 247 R HA 0.711 5.051 4.340 -0.000 0.000 0.253 247 R C -0.763 175.424 176.300 -0.188 0.000 1.208 247 R CA -1.114 54.850 56.100 -0.227 0.000 1.012 247 R CB 1.431 31.590 30.300 -0.234 0.000 1.267 247 R HN 0.360 nan 8.270 nan 0.000 0.473 248 V N 0.000 119.847 119.914 -0.111 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 248 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556