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 1hag_1_E DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEGRIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETWKG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFGE 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.073 174.090 -0.029 0.000 1.270 1 c CA 0.000 56.255 56.329 -0.123 0.000 1.963 1 c CB 0.000 42.418 42.510 -0.153 0.000 2.134 2 G N 1.715 110.546 108.800 0.052 0.000 2.187 2 G HA2 -0.212 3.707 3.960 -0.069 0.000 0.261 2 G HA3 -0.212 3.707 3.960 -0.069 0.000 0.261 2 G C -0.327 174.770 174.900 0.329 0.000 1.000 2 G CA 0.829 46.004 45.100 0.125 0.000 0.718 2 G HN 1.396 nan 8.290 nan 0.000 0.519 3 L N 0.376 121.804 121.223 0.342 0.000 2.318 3 L HA 0.464 4.763 4.340 -0.069 0.000 0.277 3 L C 0.849 177.749 176.870 0.050 0.000 1.008 3 L CA -0.876 54.098 54.840 0.224 0.000 0.846 3 L CB 1.327 43.467 42.059 0.135 0.000 1.220 3 L HN 0.061 nan 8.230 nan 0.000 0.423 4 R N 4.073 124.648 120.500 0.125 0.000 2.316 4 R HA 0.139 4.437 4.340 -0.069 0.000 0.314 4 R C -1.414 174.812 176.300 -0.123 0.000 1.069 4 R CA -1.577 54.506 56.100 -0.029 0.000 0.959 4 R CB 0.812 31.184 30.300 0.121 0.000 0.987 4 R HN 0.315 nan 8.270 nan 0.000 0.446 5 P HA -0.212 nan 4.420 nan 0.000 0.218 5 P C 0.621 177.810 177.300 -0.185 0.000 1.154 5 P CA 1.322 64.278 63.100 -0.240 0.000 0.872 5 P CB 0.220 31.760 31.700 -0.266 0.000 0.790 6 L N -4.084 117.025 121.223 -0.190 0.000 2.567 6 L HA 0.170 4.469 4.340 -0.069 0.000 0.225 6 L C 1.673 178.195 176.870 -0.579 0.000 1.119 6 L CA 1.114 55.738 54.840 -0.361 0.000 0.871 6 L CB -1.029 40.771 42.059 -0.431 0.000 1.036 6 L HN -0.095 nan 8.230 nan 0.000 0.459 7 F N -1.332 118.579 119.950 -0.066 0.000 2.423 7 F HA 0.152 4.635 4.527 -0.073 0.000 0.269 7 F C 2.225 178.035 175.800 0.017 0.000 0.880 7 F CA 0.045 58.038 58.000 -0.011 0.000 1.134 7 F CB -0.069 38.945 39.000 0.023 0.000 1.143 7 F HN -0.166 nan 8.300 nan 0.000 0.802 8 E N 0.999 121.339 120.200 0.234 0.000 2.046 8 E HA -0.072 4.237 4.350 -0.069 0.000 0.190 8 E C 1.818 178.457 176.600 0.064 0.000 0.982 8 E CA 1.118 57.612 56.400 0.157 0.000 0.800 8 E CB -0.189 29.610 29.700 0.166 0.000 0.756 8 E HN 0.165 nan 8.360 nan 0.000 0.449 9 K N 0.425 120.840 120.400 0.025 0.000 2.281 9 K HA -0.112 4.166 4.320 -0.069 0.000 0.203 9 K C 1.009 177.593 176.600 -0.027 0.000 1.046 9 K CA 0.985 57.264 56.287 -0.013 0.000 0.938 9 K CB -0.002 32.468 32.500 -0.049 0.000 0.737 9 K HN 0.032 nan 8.250 nan 0.000 0.458 10 K N 0.247 120.622 120.400 -0.041 0.000 2.414 10 K HA 0.087 4.366 4.320 -0.069 0.000 0.204 10 K C 0.077 176.656 176.600 -0.034 0.000 1.026 10 K CA -0.046 56.207 56.287 -0.057 0.000 1.108 10 K CB 0.977 33.412 32.500 -0.108 0.000 0.855 10 K HN -0.072 nan 8.250 nan 0.000 0.517 11 S N 1.040 116.738 115.700 -0.003 0.000 3.641 11 S HA -0.160 4.268 4.470 -0.069 0.000 0.346 11 S C -0.253 174.363 174.600 0.027 0.000 1.074 11 S CA 0.303 58.514 58.200 0.018 0.000 1.026 11 S CB -1.262 61.943 63.200 0.009 0.000 0.908 11 S HN 0.310 nan 8.310 nan 0.000 0.479 12 L N 1.714 122.959 121.223 0.038 0.000 2.329 12 L HA 0.594 4.893 4.340 -0.069 0.000 0.279 12 L C 0.811 177.829 176.870 0.248 0.000 1.014 12 L CA -0.906 53.968 54.840 0.056 0.000 0.814 12 L CB 1.373 43.369 42.059 -0.106 0.000 1.257 12 L HN 0.333 nan 8.230 nan 0.000 0.424 13 E N 1.428 121.785 120.200 0.262 0.000 3.232 13 E HA 0.496 4.804 4.350 -0.069 0.000 0.248 13 E C 0.547 177.388 176.600 0.403 0.000 1.048 13 E CA -0.192 56.391 56.400 0.306 0.000 1.204 13 E CB 0.271 30.070 29.700 0.165 0.000 1.535 13 E HN 0.687 nan 8.360 nan 0.000 0.567 14 G N 1.556 110.408 108.800 0.087 0.000 2.602 14 G HA2 -0.387 3.531 3.960 -0.069 0.000 0.306 14 G HA3 -0.387 3.531 3.960 -0.069 0.000 0.306 14 G C -0.284 174.659 174.900 0.072 0.000 1.301 14 G CA 0.827 45.964 45.100 0.061 0.000 0.974 14 G HN 0.635 nan 8.290 nan 0.000 0.547 15 R N 0.045 120.580 120.500 0.058 0.000 3.209 15 R HA 0.010 4.308 4.340 -0.069 0.000 0.307 15 R C 0.599 176.964 176.300 0.108 0.000 0.723 15 R CA 0.745 56.880 56.100 0.059 0.000 1.087 15 R CB -0.436 29.893 30.300 0.048 0.000 0.904 15 R HN 0.804 nan 8.270 nan 0.000 0.383 16 I N 4.578 125.164 120.570 0.027 0.000 2.417 16 I HA 0.101 4.230 4.170 -0.069 0.000 0.283 16 I C -0.262 175.796 176.117 -0.098 0.000 1.121 16 I CA -0.875 60.357 61.300 -0.114 0.000 1.211 16 I CB 0.800 38.481 38.000 -0.532 0.000 1.492 16 I HN 0.495 nan 8.210 nan 0.000 0.522 17 V N 7.271 127.227 119.914 0.070 0.000 2.763 17 V HA 0.017 4.096 4.120 -0.069 0.000 0.306 17 V C 0.997 177.114 176.094 0.038 0.000 1.059 17 V CA -0.018 62.310 62.300 0.046 0.000 1.138 17 V CB 0.727 32.594 31.823 0.073 0.000 0.940 17 V HN 0.840 nan 8.190 nan 0.000 0.489 18 E N 5.377 125.582 120.200 0.009 0.000 3.368 18 E HA 0.109 4.417 4.350 -0.069 0.000 0.320 18 E C 0.420 177.046 176.600 0.043 0.000 1.507 18 E CA 0.219 56.628 56.400 0.015 0.000 1.600 18 E CB 0.010 29.714 29.700 0.006 0.000 1.117 18 E HN 0.754 nan 8.360 nan 0.000 0.726 19 G N 0.708 109.530 108.800 0.036 0.000 4.829 19 G HA2 0.290 4.209 3.960 -0.069 0.000 0.320 19 G HA3 0.290 4.209 3.960 -0.069 0.000 0.320 19 G C 0.064 174.972 174.900 0.014 0.000 1.445 19 G CA -0.099 45.021 45.100 0.033 0.000 1.151 19 G HN 0.552 nan 8.290 nan 0.000 0.572 20 S N 0.352 116.059 115.700 0.011 0.000 2.589 20 S HA 0.046 4.475 4.470 -0.069 0.000 0.256 20 S C -0.052 174.543 174.600 -0.008 0.000 1.383 20 S CA -0.293 57.911 58.200 0.006 0.000 0.983 20 S CB 1.115 64.322 63.200 0.010 0.000 0.908 20 S HN 0.285 nan 8.310 nan 0.000 0.572 21 D N 0.843 121.242 120.400 -0.002 0.000 2.341 21 D HA 0.562 5.160 4.640 -0.069 0.000 0.245 21 D C 0.381 176.687 176.300 0.010 0.000 1.106 21 D CA 0.245 54.240 54.000 -0.009 0.000 0.905 21 D CB 0.969 41.780 40.800 0.019 0.000 1.202 21 D HN 0.839 nan 8.370 nan 0.000 0.426 22 A N 2.227 125.051 122.820 0.008 0.000 2.366 22 A HA 0.299 4.577 4.320 -0.069 0.000 0.249 22 A C 0.407 178.094 177.584 0.172 0.000 1.084 22 A CA -0.498 51.559 52.037 0.033 0.000 0.794 22 A CB 0.206 19.179 19.000 -0.044 0.000 1.034 22 A HN 0.582 nan 8.150 nan 0.000 0.491 23 E N 1.618 121.852 120.200 0.057 0.000 2.319 23 E HA 0.371 4.679 4.350 -0.069 0.000 0.268 23 E C -0.545 176.056 176.600 0.002 0.000 1.050 23 E CA -0.748 55.694 56.400 0.070 0.000 0.878 23 E CB 0.627 30.414 29.700 0.145 0.000 1.066 23 E HN 0.428 nan 8.360 nan 0.000 0.406 24 I N 1.434 121.949 120.570 -0.093 0.000 2.648 24 I HA 0.004 4.132 4.170 -0.069 0.000 0.284 24 I C 1.584 177.759 176.117 0.096 0.000 1.153 24 I CA 1.119 62.322 61.300 -0.162 0.000 1.426 24 I CB -0.232 37.678 38.000 -0.151 0.000 1.381 24 I HN 1.044 nan 8.210 nan 0.000 0.571 25 G N 5.261 114.131 108.800 0.117 0.000 2.186 25 G HA2 -0.364 3.555 3.960 -0.069 0.000 0.266 25 G HA3 -0.364 3.555 3.960 -0.069 0.000 0.266 25 G C 1.058 175.995 174.900 0.062 0.000 0.982 25 G CA 0.748 45.925 45.100 0.128 0.000 0.670 25 G HN 0.660 nan 8.290 nan 0.000 0.533 26 M N -0.085 119.459 119.600 -0.094 0.000 2.358 26 M HA 0.118 4.557 4.480 -0.069 0.000 0.264 26 M C 1.272 177.149 176.300 -0.706 0.000 1.064 26 M CA 1.866 56.851 55.300 -0.524 0.000 1.093 26 M CB 0.149 32.499 32.600 -0.417 0.000 1.401 26 M HN 0.364 nan 8.290 nan 0.000 0.440 27 S N -0.342 114.948 115.700 -0.683 0.000 2.386 27 S HA 0.318 4.746 4.470 -0.069 0.000 0.152 27 S C -2.204 171.758 174.600 -1.063 0.000 1.511 27 S CA -1.239 56.302 58.200 -1.098 0.000 1.246 27 S CB 0.689 63.490 63.200 -0.665 0.000 1.338 27 S HN 0.081 nan 8.310 nan 0.000 0.409 28 P HA 0.039 nan 4.420 nan 0.000 0.223 28 P C 0.960 178.074 177.300 -0.311 0.000 1.151 28 P CA 0.694 63.469 63.100 -0.542 0.000 0.787 28 P CB -0.231 31.286 31.700 -0.306 0.000 0.788 29 W N -0.905 120.399 121.300 0.006 0.000 2.905 29 W HA 0.297 4.921 4.660 -0.059 0.000 0.251 29 W C 0.600 177.146 176.519 0.045 0.000 1.305 29 W CA -0.459 56.895 57.345 0.016 0.000 1.465 29 W CB -1.648 27.806 29.460 -0.010 0.000 1.122 29 W HN -0.167 nan 8.180 nan 0.000 0.659 30 Q N 2.229 121.979 119.800 -0.083 0.000 2.263 30 Q HA 0.194 4.492 4.340 -0.069 0.000 0.289 30 Q C -0.501 175.605 176.000 0.176 0.000 1.061 30 Q CA 0.315 56.154 55.803 0.060 0.000 0.927 30 Q CB 0.712 29.390 28.738 -0.100 0.000 1.154 30 Q HN 0.138 nan 8.270 nan 0.000 0.378 31 V N 5.175 125.233 119.914 0.239 0.000 2.881 31 V HA 0.552 4.630 4.120 -0.069 0.000 0.316 31 V C -0.192 176.104 176.094 0.337 0.000 1.070 31 V CA -0.910 61.544 62.300 0.257 0.000 0.976 31 V CB 1.961 33.913 31.823 0.215 0.000 1.038 31 V HN 0.906 nan 8.190 nan 0.000 0.446 32 M N 3.698 123.459 119.600 0.269 0.000 2.204 32 M HA 0.537 4.975 4.480 -0.069 0.000 0.293 32 M C -1.783 174.634 176.300 0.194 0.000 0.994 32 M CA -0.499 54.943 55.300 0.237 0.000 0.925 32 M CB 1.407 34.024 32.600 0.028 0.000 1.577 32 M HN 0.480 nan 8.290 nan 0.000 0.439 33 L N 4.831 126.176 121.223 0.203 0.000 2.292 33 L HA 0.519 4.818 4.340 -0.069 0.000 0.284 33 L C -1.190 175.818 176.870 0.229 0.000 1.065 33 L CA -0.363 54.583 54.840 0.175 0.000 0.806 33 L CB 0.962 43.095 42.059 0.123 0.000 1.175 33 L HN 0.646 nan 8.230 nan 0.000 0.431 34 F N 3.523 123.480 119.950 0.012 0.000 2.518 34 F HA 0.478 4.973 4.527 -0.053 0.000 0.323 34 F C 0.299 176.094 175.800 -0.008 0.000 1.129 34 F CA -0.566 57.430 58.000 -0.007 0.000 0.920 34 F CB 1.549 40.539 39.000 -0.017 0.000 1.160 34 F HN 0.422 nan 8.300 nan 0.000 0.440 35 R N 1.535 121.801 120.500 -0.390 0.000 2.519 35 R HA 0.337 4.636 4.340 -0.069 0.000 0.244 35 R C -0.343 175.788 176.300 -0.283 0.000 1.241 35 R CA -0.445 55.498 56.100 -0.262 0.000 1.120 35 R CB 1.541 31.687 30.300 -0.256 0.000 1.333 35 R HN 0.625 nan 8.270 nan 0.000 0.587 36 S N 1.669 117.322 115.700 -0.077 0.000 2.510 36 S HA 0.194 4.622 4.470 -0.069 0.000 0.279 36 S C -2.021 172.527 174.600 -0.087 0.000 1.284 36 S CA -1.233 56.920 58.200 -0.078 0.000 1.059 36 S CB 0.324 63.496 63.200 -0.047 0.000 0.901 36 S HN 0.238 nan 8.310 nan 0.000 0.491 37 P HA 0.144 nan 4.420 nan 0.000 0.271 37 P C -0.859 176.335 177.300 -0.176 0.000 1.216 37 P CA -0.227 62.810 63.100 -0.105 0.000 0.776 37 P CB 0.237 31.881 31.700 -0.094 0.000 0.881 38 Q N 2.083 121.777 119.800 -0.176 0.000 2.257 38 Q HA 0.057 4.356 4.340 -0.069 0.000 0.273 38 Q C 0.435 176.120 176.000 -0.526 0.000 1.153 38 Q CA 0.570 56.163 55.803 -0.351 0.000 0.922 38 Q CB 0.020 28.718 28.738 -0.067 0.000 1.242 38 Q HN 0.469 nan 8.270 nan 0.000 0.409 39 E N 1.957 121.670 120.200 -0.812 0.000 2.408 39 E HA 0.334 4.643 4.350 -0.069 0.000 0.275 39 E C -1.275 174.897 176.600 -0.714 0.000 0.935 39 E CA -1.158 54.887 56.400 -0.592 0.000 0.775 39 E CB 0.993 30.520 29.700 -0.289 0.000 1.277 39 E HN 0.270 nan 8.360 nan 0.000 0.455 40 L N 2.670 123.730 121.223 -0.272 0.000 2.363 40 L HA 0.163 4.462 4.340 -0.069 0.000 0.286 40 L C -0.057 176.800 176.870 -0.022 0.000 1.106 40 L CA -0.042 54.789 54.840 -0.015 0.000 0.859 40 L CB 0.129 42.237 42.059 0.081 0.000 1.223 40 L HN 0.792 nan 8.230 nan 0.000 0.446 41 L N 4.183 125.396 121.223 -0.015 0.000 2.044 41 L HA 0.102 4.401 4.340 -0.069 0.000 0.205 41 L C 0.710 177.621 176.870 0.069 0.000 1.075 41 L CA 1.239 56.085 54.840 0.011 0.000 0.747 41 L CB -0.008 42.052 42.059 0.002 0.000 0.903 41 L HN 0.790 nan 8.230 nan 0.000 0.435 42 c N -3.619 115.047 118.600 0.110 0.000 3.233 42 c HA 0.587 5.115 4.570 -0.069 0.000 0.358 42 c C 0.252 174.455 174.090 0.189 0.000 1.461 42 c CA -1.020 55.388 56.329 0.131 0.000 1.180 42 c CB 0.627 43.182 42.510 0.075 0.000 1.604 42 c HN 0.361 nan 8.230 nan 0.000 0.437 43 G N 0.124 109.039 108.800 0.191 0.000 2.477 43 G HA2 0.840 4.759 3.960 -0.069 0.000 0.304 43 G HA3 0.840 4.759 3.960 -0.069 0.000 0.304 43 G C -0.702 174.305 174.900 0.177 0.000 1.175 43 G CA 0.509 45.741 45.100 0.219 0.000 0.907 43 G HN 1.724 nan 8.290 nan 0.000 0.509 44 A N -0.475 122.464 122.820 0.198 0.000 2.566 44 A HA 0.815 5.094 4.320 -0.069 0.000 0.290 44 A C -0.405 177.310 177.584 0.218 0.000 1.071 44 A CA 0.091 52.242 52.037 0.190 0.000 0.658 44 A CB 1.098 20.203 19.000 0.175 0.000 1.285 44 A HN 2.125 nan 8.150 nan 0.000 0.427 45 S N 0.313 116.146 115.700 0.222 0.000 2.549 45 S HA 0.725 5.154 4.470 -0.069 0.000 0.280 45 S C -0.970 173.775 174.600 0.243 0.000 1.109 45 S CA -0.685 57.670 58.200 0.259 0.000 0.905 45 S CB 1.545 64.894 63.200 0.248 0.000 1.081 45 S HN 1.229 nan 8.310 nan 0.000 0.477 46 L N 3.966 125.355 121.223 0.277 0.000 2.281 46 L HA 0.493 4.792 4.340 -0.069 0.000 0.285 46 L C 0.376 177.353 176.870 0.178 0.000 1.074 46 L CA -0.474 54.508 54.840 0.236 0.000 0.817 46 L CB 0.931 43.132 42.059 0.236 0.000 1.168 46 L HN 1.008 nan 8.230 nan 0.000 0.434 47 I N 0.700 121.367 120.570 0.162 0.000 4.403 47 I HA 0.254 4.383 4.170 -0.069 0.000 0.331 47 I C 0.511 176.689 176.117 0.102 0.000 1.327 47 I CA -0.102 61.257 61.300 0.097 0.000 1.175 47 I CB 1.025 39.087 38.000 0.104 0.000 1.165 47 I HN 0.516 nan 8.210 nan 0.000 0.413 48 S N 1.131 116.946 115.700 0.190 0.000 2.973 48 S HA 0.281 4.710 4.470 -0.069 0.000 0.317 48 S C -0.503 174.325 174.600 0.380 0.000 1.196 48 S CA 0.201 58.559 58.200 0.263 0.000 0.894 48 S CB 1.129 64.532 63.200 0.339 0.000 1.292 48 S HN 0.401 nan 8.310 nan 0.000 0.614 49 D N -0.489 120.170 120.400 0.431 0.000 2.407 49 D HA 0.221 4.819 4.640 -0.069 0.000 0.208 49 D C 1.168 177.573 176.300 0.175 0.000 1.083 49 D CA -0.076 54.175 54.000 0.419 0.000 0.844 49 D CB 0.082 40.979 40.800 0.163 0.000 0.967 49 D HN 0.414 nan 8.370 nan 0.000 0.506 50 R N -1.408 119.186 120.500 0.158 0.000 2.521 50 R HA 0.228 4.527 4.340 -0.069 0.000 0.289 50 R C -0.797 175.379 176.300 -0.207 0.000 0.936 50 R CA -0.262 55.814 56.100 -0.041 0.000 1.089 50 R CB 0.789 31.015 30.300 -0.124 0.000 1.348 50 R HN -0.057 nan 8.270 nan 0.000 0.536 51 W N 0.062 121.435 121.300 0.121 0.000 2.739 51 W HA 0.526 5.145 4.660 -0.069 0.000 0.331 51 W C -0.924 175.670 176.519 0.125 0.000 1.049 51 W CA -0.701 56.714 57.345 0.116 0.000 1.234 51 W CB 1.861 31.378 29.460 0.095 0.000 1.404 51 W HN -0.370 nan 8.180 nan 0.000 0.477 52 V N 4.323 124.477 119.914 0.400 0.000 2.735 52 V HA 0.457 4.535 4.120 -0.069 0.000 0.310 52 V C -1.029 175.252 176.094 0.312 0.000 1.061 52 V CA -1.123 61.355 62.300 0.295 0.000 0.913 52 V CB 1.852 33.805 31.823 0.217 0.000 1.005 52 V HN 0.340 nan 8.190 nan 0.000 0.428 53 L N 3.850 125.228 121.223 0.258 0.000 2.296 53 L HA 0.827 5.126 4.340 -0.069 0.000 0.286 53 L C -0.009 176.979 176.870 0.197 0.000 1.023 53 L CA 0.957 55.938 54.840 0.235 0.000 0.812 53 L CB 1.626 43.811 42.059 0.210 0.000 1.223 53 L HN 0.868 nan 8.230 nan 0.000 0.421 54 T N 2.994 117.652 114.554 0.173 0.000 2.696 54 T HA 0.813 5.121 4.350 -0.069 0.000 0.291 54 T C -1.230 173.502 174.700 0.053 0.000 1.095 54 T CA -0.119 62.047 62.100 0.109 0.000 1.026 54 T CB 1.347 70.267 68.868 0.087 0.000 1.390 54 T HN 0.770 nan 8.240 nan 0.000 0.513 55 A N 0.791 123.581 122.820 -0.050 0.000 2.320 55 A HA 0.674 4.952 4.320 -0.069 0.000 0.287 55 A C 1.483 178.916 177.584 -0.251 0.000 1.181 55 A CA 0.241 52.184 52.037 -0.157 0.000 0.831 55 A CB 0.136 18.981 19.000 -0.258 0.000 1.102 55 A HN 1.139 nan 8.150 nan 0.000 0.513 56 A N 1.927 124.575 122.820 -0.287 0.000 2.032 56 A HA -0.207 4.072 4.320 -0.069 0.000 0.221 56 A C 1.770 179.125 177.584 -0.382 0.000 1.165 56 A CA 1.898 53.676 52.037 -0.431 0.000 0.645 56 A CB -1.028 17.464 19.000 -0.846 0.000 0.807 56 A HN 1.081 nan 8.150 nan 0.000 0.453 57 H N -2.087 116.845 119.070 -0.229 0.000 2.521 57 H HA -0.069 4.446 4.556 -0.069 0.000 0.286 57 H C 1.899 177.248 175.328 0.034 0.000 1.034 57 H CA 1.273 57.342 56.048 0.034 0.000 1.278 57 H CB -0.919 28.949 29.762 0.177 0.000 1.386 57 H HN 0.441 nan 8.280 nan 0.000 0.567 58 c N 1.009 119.477 118.600 -0.219 0.000 2.432 58 c HA 0.136 4.665 4.570 -0.069 0.000 0.280 58 c C 1.533 175.608 174.090 -0.024 0.000 1.353 58 c CA -0.006 56.259 56.329 -0.107 0.000 1.766 58 c CB -0.759 41.666 42.510 -0.141 0.000 1.924 58 c HN 0.321 nan 8.230 nan 0.000 0.509 59 L N -0.948 120.255 121.223 -0.033 0.000 2.347 59 L HA 0.459 4.758 4.340 -0.069 0.000 0.268 59 L C 0.298 177.163 176.870 -0.009 0.000 1.019 59 L CA -0.191 54.640 54.840 -0.016 0.000 0.806 59 L CB 0.412 42.461 42.059 -0.017 0.000 1.339 59 L HN -0.182 nan 8.230 nan 0.000 0.463 60 T N -1.074 113.462 114.554 -0.030 0.000 2.944 60 T HA 0.163 4.471 4.350 -0.069 0.000 0.284 60 T C 0.758 175.438 174.700 -0.033 0.000 1.010 60 T CA -0.648 61.432 62.100 -0.035 0.000 1.025 60 T CB 1.508 70.356 68.868 -0.034 0.000 1.079 60 T HN 0.556 nan 8.240 nan 0.000 0.516 61 E N 2.224 122.397 120.200 -0.044 0.000 2.119 61 E HA -0.270 4.039 4.350 -0.069 0.000 0.221 61 E C 1.462 178.046 176.600 -0.027 0.000 1.062 61 E CA 1.889 58.263 56.400 -0.044 0.000 0.894 61 E CB -0.781 28.885 29.700 -0.058 0.000 0.785 61 E HN 0.597 nan 8.360 nan 0.000 0.472 62 N N 1.360 120.044 118.700 -0.027 0.000 2.635 62 N HA -0.085 4.614 4.740 -0.069 0.000 0.191 62 N C 0.772 176.273 175.510 -0.015 0.000 1.155 62 N CA 0.979 54.017 53.050 -0.019 0.000 0.927 62 N CB -0.038 38.437 38.487 -0.021 0.000 0.976 62 N HN 0.229 nan 8.380 nan 0.000 0.448 63 D N -0.257 120.133 120.400 -0.017 0.000 2.346 63 D HA 0.133 4.732 4.640 -0.069 0.000 0.206 63 D C 0.399 176.694 176.300 -0.009 0.000 1.001 63 D CA 0.373 54.362 54.000 -0.019 0.000 0.871 63 D CB 0.602 41.385 40.800 -0.028 0.000 0.943 63 D HN 0.244 nan 8.370 nan 0.000 0.518 64 L N -0.345 120.883 121.223 0.007 0.000 2.256 64 L HA 0.551 4.850 4.340 -0.069 0.000 0.261 64 L C -0.834 176.071 176.870 0.057 0.000 1.022 64 L CA -1.040 53.823 54.840 0.038 0.000 0.828 64 L CB 1.454 43.537 42.059 0.040 0.000 1.374 64 L HN -0.319 nan 8.230 nan 0.000 0.436 65 L N 0.593 121.878 121.223 0.104 0.000 2.393 65 L HA 0.723 5.021 4.340 -0.069 0.000 0.260 65 L C -0.502 176.441 176.870 0.122 0.000 1.002 65 L CA -0.619 54.284 54.840 0.104 0.000 0.818 65 L CB 2.374 44.514 42.059 0.135 0.000 1.369 65 L HN 0.424 nan 8.230 nan 0.000 0.412 66 V N 0.223 120.191 119.914 0.089 0.000 2.732 66 V HA 0.778 4.857 4.120 -0.069 0.000 0.310 66 V C -0.448 175.683 176.094 0.063 0.000 1.053 66 V CA -0.827 61.531 62.300 0.096 0.000 0.957 66 V CB 1.790 33.672 31.823 0.099 0.000 1.018 66 V HN 0.746 nan 8.190 nan 0.000 0.452 67 R N 4.167 124.700 120.500 0.053 0.000 2.467 67 R HA 0.635 4.934 4.340 -0.069 0.000 0.299 67 R C -1.195 175.144 176.300 0.064 0.000 1.120 67 R CA -0.548 55.555 56.100 0.005 0.000 0.940 67 R CB 1.524 31.750 30.300 -0.123 0.000 1.161 67 R HN 0.705 nan 8.270 nan 0.000 0.506 68 I N 0.574 121.190 120.570 0.078 0.000 2.437 68 I HA 0.468 4.596 4.170 -0.069 0.000 0.298 68 I C 1.185 177.357 176.117 0.093 0.000 0.984 68 I CA -0.435 60.934 61.300 0.114 0.000 1.214 68 I CB 1.449 39.532 38.000 0.138 0.000 1.365 68 I HN 0.913 nan 8.210 nan 0.000 0.469 69 G N 4.286 113.156 108.800 0.117 0.000 2.141 69 G HA2 -0.213 3.705 3.960 -0.069 0.000 0.231 69 G HA3 -0.213 3.705 3.960 -0.069 0.000 0.231 69 G C 0.130 175.069 174.900 0.065 0.000 0.984 69 G CA -0.368 44.799 45.100 0.112 0.000 0.660 69 G HN 0.649 nan 8.290 nan 0.000 0.525 70 K N -0.893 119.578 120.400 0.119 0.000 2.144 70 K HA 0.617 4.896 4.320 -0.069 0.000 0.270 70 K C 0.689 177.508 176.600 0.365 0.000 1.005 70 K CA -0.561 55.820 56.287 0.156 0.000 0.932 70 K CB 1.413 33.957 32.500 0.072 0.000 1.021 70 K HN 0.274 nan 8.250 nan 0.000 0.462 71 H N 0.197 119.368 119.070 0.168 0.000 2.249 71 H HA 0.107 4.611 4.556 -0.087 0.000 0.261 71 H C 0.227 175.757 175.328 0.338 0.000 0.976 71 H CA 0.461 56.636 56.048 0.213 0.000 1.322 71 H CB 0.191 29.985 29.762 0.052 0.000 1.418 71 H HN 0.523 nan 8.280 nan 0.000 0.561 72 S N 0.731 116.524 115.700 0.154 0.000 2.560 72 S HA 0.018 4.447 4.470 -0.069 0.000 0.284 72 S C 1.434 175.957 174.600 -0.129 0.000 1.327 72 S CA -0.247 57.963 58.200 0.016 0.000 1.055 72 S CB 0.633 63.831 63.200 -0.004 0.000 0.868 72 S HN 0.514 nan 8.310 nan 0.000 0.506 73 R N 1.279 121.666 120.500 -0.189 0.000 2.093 73 R HA -0.034 4.264 4.340 -0.069 0.000 0.224 73 R C 1.860 177.951 176.300 -0.349 0.000 1.101 73 R CA 1.813 57.592 56.100 -0.536 0.000 0.979 73 R CB -0.406 29.747 30.300 -0.245 0.000 0.877 73 R HN 0.914 nan 8.270 nan 0.000 0.441 74 T N -1.890 112.563 114.554 -0.170 0.000 2.969 74 T HA 0.226 4.534 4.350 -0.069 0.000 0.250 74 T C 0.614 175.272 174.700 -0.071 0.000 1.021 74 T CA -0.498 61.543 62.100 -0.099 0.000 1.003 74 T CB 0.226 69.071 68.868 -0.039 0.000 1.040 74 T HN -0.031 nan 8.240 nan 0.000 0.492 75 R N 1.303 121.760 120.500 -0.072 0.000 2.491 75 R HA 0.301 4.600 4.340 -0.069 0.000 0.283 75 R C 0.264 176.542 176.300 -0.037 0.000 1.072 75 R CA -0.452 55.625 56.100 -0.039 0.000 1.048 75 R CB 0.542 30.814 30.300 -0.047 0.000 0.983 75 R HN 0.375 nan 8.270 nan 0.000 0.450 76 Y N 3.009 123.240 120.300 -0.115 0.000 3.081 76 Y HA 0.085 4.608 4.550 -0.045 0.000 0.520 76 Y C 0.177 176.010 175.900 -0.111 0.000 1.414 76 Y CA 0.469 58.485 58.100 -0.140 0.000 2.180 76 Y CB 0.619 39.004 38.460 -0.125 0.000 1.747 76 Y HN 0.414 nan 8.280 nan 0.000 0.671 77 R N 0.655 120.863 120.500 -0.487 0.000 2.522 77 R HA 0.166 4.464 4.340 -0.069 0.000 0.273 77 R C -0.960 175.224 176.300 -0.194 0.000 1.133 77 R CA 0.102 56.023 56.100 -0.298 0.000 0.969 77 R CB 0.811 31.074 30.300 -0.062 0.000 1.235 77 R HN 1.005 nan 8.270 nan 0.000 0.433 78 N N 1.608 120.221 118.700 -0.144 0.000 2.948 78 N HA -0.228 4.471 4.740 -0.069 0.000 0.239 78 N C 0.435 175.896 175.510 -0.082 0.000 0.954 78 N CA 1.273 54.278 53.050 -0.076 0.000 0.941 78 N CB -0.621 37.838 38.487 -0.046 0.000 1.101 78 N HN 0.493 nan 8.380 nan 0.000 0.579 79 I N 0.090 120.564 120.570 -0.160 0.000 3.623 79 I HA 0.029 4.158 4.170 -0.069 0.000 0.253 79 I C 1.076 177.129 176.117 -0.107 0.000 1.144 79 I CA -0.209 60.990 61.300 -0.169 0.000 1.461 79 I CB -0.103 37.663 38.000 -0.390 0.000 1.575 79 I HN 0.124 nan 8.210 nan 0.000 0.445 80 E N 3.114 123.200 120.200 -0.190 0.000 2.392 80 E HA 0.289 4.598 4.350 -0.069 0.000 0.256 80 E C -0.893 175.656 176.600 -0.085 0.000 1.145 80 E CA -0.304 56.016 56.400 -0.134 0.000 0.929 80 E CB 0.907 30.474 29.700 -0.222 0.000 0.998 80 E HN -0.042 nan 8.360 nan 0.000 0.442 81 K N 1.813 122.205 120.400 -0.013 0.000 2.507 81 K HA 0.449 4.728 4.320 -0.069 0.000 0.251 81 K C -1.118 175.505 176.600 0.038 0.000 0.943 81 K CA -0.410 55.894 56.287 0.028 0.000 0.794 81 K CB 1.746 34.275 32.500 0.048 0.000 1.188 81 K HN 0.504 nan 8.250 nan 0.000 0.428 82 I N 2.885 123.488 120.570 0.055 0.000 2.330 82 I HA 0.349 4.478 4.170 -0.069 0.000 0.289 82 I C -0.248 175.893 176.117 0.041 0.000 1.001 82 I CA -0.474 60.854 61.300 0.047 0.000 1.193 82 I CB 1.431 39.470 38.000 0.065 0.000 1.345 82 I HN 0.573 nan 8.210 nan 0.000 0.461 83 S N 6.169 121.892 115.700 0.038 0.000 2.638 83 S HA 0.703 5.132 4.470 -0.069 0.000 0.302 83 S C -0.486 174.127 174.600 0.023 0.000 1.096 83 S CA -1.100 57.116 58.200 0.026 0.000 0.953 83 S CB 2.325 65.537 63.200 0.020 0.000 1.107 83 S HN 0.431 nan 8.310 nan 0.000 0.503 84 M N 1.252 120.855 119.600 0.006 0.000 2.342 84 M HA 0.427 4.866 4.480 -0.069 0.000 0.332 84 M C -1.301 174.988 176.300 -0.019 0.000 1.166 84 M CA -0.638 54.661 55.300 -0.002 0.000 1.086 84 M CB 0.758 33.353 32.600 -0.009 0.000 1.541 84 M HN 0.521 nan 8.290 nan 0.000 0.462 85 L N 0.933 122.142 121.223 -0.023 0.000 2.325 85 L HA 0.296 4.595 4.340 -0.069 0.000 0.279 85 L C 1.106 177.935 176.870 -0.068 0.000 1.054 85 L CA -0.008 54.804 54.840 -0.047 0.000 0.804 85 L CB 0.767 42.808 42.059 -0.031 0.000 1.200 85 L HN 0.746 nan 8.230 nan 0.000 0.436 86 E N 1.374 121.515 120.200 -0.099 0.000 2.251 86 E HA 0.132 4.441 4.350 -0.069 0.000 0.194 86 E C -0.234 176.286 176.600 -0.133 0.000 0.964 86 E CA 0.590 56.927 56.400 -0.105 0.000 0.868 86 E CB 0.659 30.285 29.700 -0.123 0.000 0.828 86 E HN 0.423 nan 8.360 nan 0.000 0.481 87 K N 0.254 120.545 120.400 -0.183 0.000 2.598 87 K HA 0.358 4.637 4.320 -0.069 0.000 0.271 87 K C -1.319 175.085 176.600 -0.327 0.000 0.947 87 K CA -0.470 55.626 56.287 -0.317 0.000 0.854 87 K CB 1.720 33.930 32.500 -0.482 0.000 1.401 87 K HN -0.024 nan 8.250 nan 0.000 0.415 88 I N 2.244 122.575 120.570 -0.399 0.000 2.433 88 I HA 0.388 4.517 4.170 -0.069 0.000 0.292 88 I C -1.138 174.765 176.117 -0.356 0.000 1.001 88 I CA -0.943 60.226 61.300 -0.219 0.000 1.119 88 I CB 1.204 39.163 38.000 -0.069 0.000 1.289 88 I HN 0.425 nan 8.210 nan 0.000 0.438 89 Y N 6.114 126.521 120.300 0.178 0.000 2.332 89 Y HA 0.471 4.980 4.550 -0.069 0.000 0.326 89 Y C -0.044 176.107 175.900 0.418 0.000 0.978 89 Y CA -0.754 57.502 58.100 0.259 0.000 1.205 89 Y CB 1.186 39.792 38.460 0.244 0.000 1.131 89 Y HN 0.244 nan 8.280 nan 0.000 0.462 90 I N 3.001 123.820 120.570 0.415 0.000 2.488 90 I HA 0.136 4.265 4.170 -0.069 0.000 0.299 90 I C 0.586 176.822 176.117 0.198 0.000 0.984 90 I CA -0.730 60.719 61.300 0.249 0.000 1.250 90 I CB 1.009 39.112 38.000 0.172 0.000 1.389 90 I HN 0.634 nan 8.210 nan 0.000 0.488 91 H N 7.833 126.685 119.070 -0.362 0.000 2.897 91 H HA 0.087 4.601 4.556 -0.069 0.000 0.347 91 H C -1.798 173.445 175.328 -0.141 0.000 1.068 91 H CA -1.283 54.331 56.048 -0.723 0.000 1.426 91 H CB 1.401 30.508 29.762 -1.091 0.000 1.410 91 H HN 0.268 nan 8.280 nan 0.000 0.597 92 P HA -0.082 nan 4.420 nan 0.000 0.218 92 P C 0.430 177.899 177.300 0.281 0.000 1.149 92 P CA 1.391 64.648 63.100 0.262 0.000 0.817 92 P CB 0.264 32.074 31.700 0.184 0.000 0.785 93 R N -1.293 119.461 120.500 0.423 0.000 2.702 93 R HA 0.151 4.449 4.340 -0.069 0.000 0.314 93 R C 0.055 176.306 176.300 -0.082 0.000 1.152 93 R CA -0.601 55.562 56.100 0.105 0.000 1.097 93 R CB -0.535 29.843 30.300 0.128 0.000 1.343 93 R HN 0.216 nan 8.270 nan 0.000 0.575 94 Y N 1.074 121.306 120.300 -0.114 0.000 2.377 94 Y HA 0.153 4.663 4.550 -0.068 0.000 0.330 94 Y C -0.173 175.715 175.900 -0.019 0.000 1.108 94 Y CA -1.059 56.980 58.100 -0.101 0.000 1.308 94 Y CB 0.504 38.959 38.460 -0.009 0.000 1.216 94 Y HN -0.125 nan 8.280 nan 0.000 0.518 95 N N 8.128 126.588 118.700 -0.401 0.000 2.801 95 N HA 0.070 4.768 4.740 -0.069 0.000 0.235 95 N C -0.548 174.620 175.510 -0.571 0.000 1.069 95 N CA -0.616 52.129 53.050 -0.510 0.000 0.946 95 N CB -0.105 38.215 38.487 -0.278 0.000 1.212 95 N HN 0.823 nan 8.380 nan 0.000 0.509 96 W N 3.585 124.448 121.300 -0.729 0.000 2.564 96 W HA 0.188 4.807 4.660 -0.068 0.000 0.447 96 W C 0.896 177.258 176.519 -0.262 0.000 0.701 96 W CA -0.592 56.466 57.345 -0.477 0.000 2.223 96 W CB -0.791 28.392 29.460 -0.461 0.000 0.990 96 W HN 0.553 nan 8.180 nan 0.000 0.698 97 E N 3.328 123.343 120.200 -0.308 0.000 2.241 97 E HA -0.376 3.932 4.350 -0.069 0.000 0.244 97 E C 1.207 177.669 176.600 -0.230 0.000 1.070 97 E CA 3.186 59.448 56.400 -0.230 0.000 0.998 97 E CB -0.305 29.271 29.700 -0.207 0.000 0.879 97 E HN 0.408 nan 8.360 nan 0.000 0.501 98 N N -0.533 118.034 118.700 -0.222 0.000 2.194 98 N HA 0.073 4.772 4.740 -0.069 0.000 0.231 98 N C 0.115 175.530 175.510 -0.158 0.000 1.247 98 N CA 0.206 53.094 53.050 -0.270 0.000 0.884 98 N CB 0.394 38.747 38.487 -0.222 0.000 1.146 98 N HN 0.414 nan 8.380 nan 0.000 0.516 99 L N 0.010 121.202 121.223 -0.052 0.000 3.730 99 L HA -0.205 4.094 4.340 -0.069 0.000 0.410 99 L C -0.721 176.303 176.870 0.256 0.000 1.234 99 L CA 0.507 55.463 54.840 0.193 0.000 0.911 99 L CB -1.476 40.726 42.059 0.237 0.000 1.942 99 L HN 0.251 nan 8.230 nan 0.000 0.860 100 D N 1.293 121.758 120.400 0.108 0.000 2.389 100 D HA 0.268 4.867 4.640 -0.069 0.000 0.247 100 D C 0.907 177.250 176.300 0.072 0.000 1.128 100 D CA 0.325 54.376 54.000 0.085 0.000 0.884 100 D CB 0.488 41.285 40.800 -0.005 0.000 1.194 100 D HN 0.198 nan 8.370 nan 0.000 0.441 101 R N 1.902 122.413 120.500 0.018 0.000 3.332 101 R HA -0.221 4.078 4.340 -0.069 0.000 0.263 101 R C -0.853 175.434 176.300 -0.021 0.000 1.053 101 R CA 0.453 56.463 56.100 -0.150 0.000 0.705 101 R CB -1.709 28.247 30.300 -0.573 0.000 1.166 101 R HN 0.443 nan 8.270 nan 0.000 0.427 102 D N 1.368 121.829 120.400 0.102 0.000 2.517 102 D HA 0.386 4.985 4.640 -0.069 0.000 0.220 102 D C -0.263 176.021 176.300 -0.026 0.000 1.158 102 D CA -0.018 54.013 54.000 0.052 0.000 0.992 102 D CB 0.304 41.267 40.800 0.271 0.000 1.058 102 D HN 0.360 nan 8.370 nan 0.000 0.516 103 I N 1.481 121.980 120.570 -0.118 0.000 2.722 103 I HA 0.663 4.792 4.170 -0.069 0.000 0.292 103 I C -1.837 174.277 176.117 -0.006 0.000 1.267 103 I CA -0.590 60.702 61.300 -0.013 0.000 1.036 103 I CB 1.613 39.651 38.000 0.062 0.000 1.281 103 I HN 0.322 nan 8.210 nan 0.000 0.423 104 A N 7.507 130.420 122.820 0.156 0.000 2.539 104 A HA 0.831 5.110 4.320 -0.069 0.000 0.296 104 A C -2.118 175.699 177.584 0.389 0.000 1.073 104 A CA -0.571 51.628 52.037 0.270 0.000 0.700 104 A CB 2.029 21.114 19.000 0.142 0.000 1.296 104 A HN 0.671 nan 8.150 nan 0.000 0.405 105 L N 1.645 123.167 121.223 0.498 0.000 2.385 105 L HA 0.642 4.941 4.340 -0.069 0.000 0.273 105 L C -0.961 176.226 176.870 0.528 0.000 0.990 105 L CA -0.413 54.729 54.840 0.503 0.000 0.821 105 L CB 1.972 44.291 42.059 0.433 0.000 1.279 105 L HN 0.850 nan 8.230 nan 0.000 0.412 106 M N 4.388 124.257 119.600 0.448 0.000 2.393 106 M HA 0.408 4.847 4.480 -0.069 0.000 0.316 106 M C -0.881 175.501 176.300 0.136 0.000 1.087 106 M CA -0.700 54.755 55.300 0.258 0.000 0.937 106 M CB 2.356 35.044 32.600 0.146 0.000 1.668 106 M HN 0.351 nan 8.290 nan 0.000 0.438 107 K N 3.296 123.583 120.400 -0.189 0.000 2.235 107 K HA 0.715 4.994 4.320 -0.069 0.000 0.266 107 K C -1.236 175.141 176.600 -0.373 0.000 0.980 107 K CA -0.672 55.158 56.287 -0.761 0.000 0.849 107 K CB 1.229 32.803 32.500 -1.543 0.000 1.098 107 K HN 0.653 nan 8.250 nan 0.000 0.445 108 L N 2.830 123.864 121.223 -0.316 0.000 2.464 108 L HA 0.115 4.414 4.340 -0.069 0.000 0.264 108 L C 1.524 178.303 176.870 -0.152 0.000 1.199 108 L CA -0.631 54.115 54.840 -0.155 0.000 0.818 108 L CB 0.398 42.407 42.059 -0.083 0.000 1.102 108 L HN 0.731 nan 8.230 nan 0.000 0.473 109 K N 0.980 121.325 120.400 -0.091 0.000 2.365 109 K HA 0.052 4.330 4.320 -0.069 0.000 0.199 109 K C -0.004 176.560 176.600 -0.061 0.000 1.045 109 K CA 0.942 57.186 56.287 -0.071 0.000 0.962 109 K CB 0.044 32.517 32.500 -0.046 0.000 0.759 109 K HN 0.456 nan 8.250 nan 0.000 0.469 110 K N -0.217 120.147 120.400 -0.061 0.000 2.589 110 K HA 0.210 4.488 4.320 -0.069 0.000 0.265 110 K C -2.843 173.727 176.600 -0.049 0.000 0.935 110 K CA -1.458 54.798 56.287 -0.050 0.000 0.850 110 K CB 1.816 34.296 32.500 -0.034 0.000 1.372 110 K HN -0.279 nan 8.250 nan 0.000 0.420 111 P HA -0.073 nan 4.420 nan 0.000 0.269 111 P C -1.080 176.184 177.300 -0.060 0.000 1.205 111 P CA -0.487 62.581 63.100 -0.055 0.000 0.780 111 P CB 0.548 32.212 31.700 -0.061 0.000 0.858 112 V N 0.627 120.495 119.914 -0.076 0.000 2.680 112 V HA 0.676 4.754 4.120 -0.069 0.000 0.309 112 V C -0.605 175.311 176.094 -0.297 0.000 1.052 112 V CA -0.966 61.287 62.300 -0.078 0.000 0.908 112 V CB 1.655 33.515 31.823 0.063 0.000 1.001 112 V HN 0.724 nan 8.190 nan 0.000 0.431 113 A N 5.977 128.657 122.820 -0.233 0.000 2.289 113 A HA 0.730 5.009 4.320 -0.069 0.000 0.298 113 A C -0.515 176.948 177.584 -0.202 0.000 1.208 113 A CA -0.338 51.507 52.037 -0.321 0.000 0.845 113 A CB 0.043 18.967 19.000 -0.127 0.000 1.125 113 A HN 0.661 nan 8.150 nan 0.000 0.517 114 F N 1.693 121.681 119.950 0.063 0.000 2.444 114 F HA 0.465 4.949 4.527 -0.073 0.000 0.331 114 F C 1.361 177.205 175.800 0.073 0.000 1.167 114 F CA 0.254 58.310 58.000 0.093 0.000 1.262 114 F CB 0.813 39.898 39.000 0.141 0.000 1.196 114 F HN 0.733 nan 8.300 nan 0.000 0.583 115 S N -0.276 115.590 115.700 0.278 0.000 2.880 115 S HA 0.366 4.795 4.470 -0.069 0.000 0.308 115 S C 0.241 174.808 174.600 -0.055 0.000 1.195 115 S CA -0.618 57.632 58.200 0.083 0.000 0.866 115 S CB 1.183 64.441 63.200 0.096 0.000 1.254 115 S HN 0.364 nan 8.310 nan 0.000 0.571 116 D N -0.428 119.785 120.400 -0.313 0.000 2.219 116 D HA 0.124 4.723 4.640 -0.069 0.000 0.205 116 D C 0.861 176.774 176.300 -0.644 0.000 0.970 116 D CA 1.380 55.038 54.000 -0.570 0.000 0.851 116 D CB -0.181 40.118 40.800 -0.836 0.000 0.943 116 D HN 0.557 nan 8.370 nan 0.000 0.488 117 Y N -0.610 119.690 120.300 0.001 0.000 2.507 117 Y HA 0.343 4.876 4.550 -0.029 0.000 0.263 117 Y C 0.756 176.658 175.900 0.002 0.000 1.093 117 Y CA -0.225 57.864 58.100 -0.019 0.000 1.285 117 Y CB 0.593 39.041 38.460 -0.019 0.000 1.115 117 Y HN -0.161 nan 8.280 nan 0.000 0.533 118 I N 1.036 121.704 120.570 0.164 0.000 2.405 118 I HA 0.319 4.448 4.170 -0.069 0.000 0.280 118 I C -1.111 175.168 176.117 0.269 0.000 1.027 118 I CA -0.337 61.090 61.300 0.212 0.000 1.161 118 I CB 0.813 38.978 38.000 0.276 0.000 1.300 118 I HN 0.067 nan 8.210 nan 0.000 0.463 119 H N 7.156 126.216 119.070 -0.018 0.000 3.029 119 H HA 0.441 4.955 4.556 -0.071 0.000 0.358 119 H C -2.890 172.370 175.328 -0.114 0.000 1.129 119 H CA -1.225 54.688 56.048 -0.225 0.000 1.230 119 H CB 2.999 32.716 29.762 -0.076 0.000 1.827 119 H HN 0.208 nan 8.280 nan 0.000 0.530 120 P HA 0.060 nan 4.420 nan 0.000 0.272 120 P C -0.640 176.642 177.300 -0.031 0.000 1.223 120 P CA -0.198 62.753 63.100 -0.248 0.000 0.784 120 P CB 1.141 32.592 31.700 -0.416 0.000 0.923 121 V N 2.773 122.645 119.914 -0.069 0.000 2.837 121 V HA 0.298 4.376 4.120 -0.069 0.000 0.310 121 V C -0.275 175.645 176.094 -0.291 0.000 1.059 121 V CA -0.560 61.473 62.300 -0.445 0.000 1.004 121 V CB 1.418 32.594 31.823 -1.078 0.000 1.045 121 V HN 0.659 nan 8.190 nan 0.000 0.465 122 c N 5.078 123.468 118.600 -0.350 0.000 2.466 122 c HA 0.495 5.024 4.570 -0.069 0.000 0.379 122 c C 0.198 174.281 174.090 -0.012 0.000 1.251 122 c CA -0.848 55.344 56.329 -0.227 0.000 2.263 122 c CB -0.069 42.111 42.510 -0.551 0.000 2.511 122 c HN 0.720 nan 8.230 nan 0.000 0.573 123 L N 4.699 125.980 121.223 0.096 0.000 2.326 123 L HA 0.368 4.666 4.340 -0.069 0.000 0.278 123 L C -1.822 175.208 176.870 0.266 0.000 1.092 123 L CA -1.160 53.777 54.840 0.162 0.000 0.810 123 L CB 0.723 42.848 42.059 0.109 0.000 1.153 123 L HN 0.469 nan 8.230 nan 0.000 0.439 124 P HA 0.203 nan 4.420 nan 0.000 0.276 124 P C -1.551 175.754 177.300 0.010 0.000 1.252 124 P CA -0.520 62.587 63.100 0.012 0.000 0.802 124 P CB 0.772 32.426 31.700 -0.078 0.000 1.035 125 D N -1.709 118.544 120.400 -0.246 0.000 2.525 125 D HA 0.364 4.963 4.640 -0.069 0.000 0.249 125 D C 1.251 177.084 176.300 -0.778 0.000 1.072 125 D CA -0.871 52.968 54.000 -0.268 0.000 1.067 125 D CB 0.876 41.590 40.800 -0.144 0.000 1.282 125 D HN 0.085 nan 8.370 nan 0.000 0.587 126 R N -0.186 119.885 120.500 -0.716 0.000 2.112 126 R HA -0.240 4.058 4.340 -0.069 0.000 0.242 126 R C 1.426 177.337 176.300 -0.649 0.000 1.137 126 R CA 2.106 57.670 56.100 -0.893 0.000 0.944 126 R CB -0.457 29.686 30.300 -0.262 0.000 0.857 126 R HN 0.533 nan 8.270 nan 0.000 0.435 127 E N -0.092 119.871 120.200 -0.396 0.000 2.150 127 E HA -0.020 4.289 4.350 -0.069 0.000 0.193 127 E C 0.228 176.642 176.600 -0.311 0.000 0.985 127 E CA 1.246 57.474 56.400 -0.287 0.000 0.814 127 E CB -0.345 29.238 29.700 -0.195 0.000 0.752 127 E HN 0.299 nan 8.360 nan 0.000 0.466 128 T N 1.565 115.875 114.554 -0.407 0.000 2.784 128 T HA 0.231 4.540 4.350 -0.069 0.000 0.291 128 T C 1.132 175.603 174.700 -0.380 0.000 0.942 128 T CA 0.328 62.157 62.100 -0.452 0.000 1.161 128 T CB 0.294 68.689 68.868 -0.787 0.000 0.885 128 T HN 0.171 nan 8.240 nan 0.000 0.534 129 L N 1.218 122.424 121.223 -0.028 0.000 2.057 129 L HA -0.151 4.148 4.340 -0.069 0.000 0.489 129 L C 0.737 177.603 176.870 -0.007 0.000 0.713 129 L CA 0.391 55.292 54.840 0.103 0.000 3.232 129 L CB -1.008 41.041 42.059 -0.017 0.000 0.661 129 L HN 0.503 nan 8.230 nan 0.000 0.772 130 L N 2.738 123.866 121.223 -0.159 0.000 2.574 130 L HA 0.089 4.388 4.340 -0.069 0.000 0.281 130 L C 0.139 176.806 176.870 -0.338 0.000 1.212 130 L CA 1.114 55.782 54.840 -0.286 0.000 1.082 130 L CB 0.010 41.873 42.059 -0.327 0.000 1.362 130 L HN 0.270 nan 8.230 nan 0.000 0.451 131 Q N 1.801 121.353 119.800 -0.413 0.000 2.386 131 Q HA 0.423 4.722 4.340 -0.069 0.000 0.274 131 Q C -0.708 175.019 176.000 -0.455 0.000 1.011 131 Q CA -0.776 54.701 55.803 -0.542 0.000 0.867 131 Q CB 2.445 30.681 28.738 -0.837 0.000 1.409 131 Q HN 0.618 nan 8.270 nan 0.000 0.395 132 A N 0.813 123.455 122.820 -0.296 0.000 2.545 132 A HA 0.445 4.724 4.320 -0.069 0.000 0.253 132 A C 1.140 178.654 177.584 -0.118 0.000 1.074 132 A CA 1.482 53.418 52.037 -0.167 0.000 0.760 132 A CB -0.672 18.254 19.000 -0.124 0.000 1.005 132 A HN 1.123 nan 8.150 nan 0.000 0.506 133 G N 1.076 109.874 108.800 -0.004 0.000 2.259 133 G HA2 -0.189 3.730 3.960 -0.069 0.000 0.217 133 G HA3 -0.189 3.730 3.960 -0.069 0.000 0.217 133 G C -0.053 175.014 174.900 0.279 0.000 1.001 133 G CA 0.064 45.230 45.100 0.109 0.000 0.627 133 G HN 0.701 nan 8.290 nan 0.000 0.501 134 Y N 2.668 122.946 120.300 -0.035 0.000 2.336 134 Y HA 0.536 5.045 4.550 -0.069 0.000 0.335 134 Y C 1.082 176.975 175.900 -0.012 0.000 1.046 134 Y CA -1.118 56.963 58.100 -0.032 0.000 1.198 134 Y CB 0.811 39.242 38.460 -0.047 0.000 1.182 134 Y HN 0.035 nan 8.280 nan 0.000 0.502 135 K N 2.323 122.779 120.400 0.094 0.000 2.218 135 K HA 0.564 4.843 4.320 -0.069 0.000 0.276 135 K C 0.411 177.018 176.600 0.013 0.000 1.022 135 K CA -0.349 55.960 56.287 0.036 0.000 0.946 135 K CB 1.309 33.803 32.500 -0.010 0.000 1.000 135 K HN 0.876 nan 8.250 nan 0.000 0.468 136 G N 1.217 109.994 108.800 -0.038 0.000 2.788 136 G HA2 0.598 4.516 3.960 -0.069 0.000 0.293 136 G HA3 0.598 4.516 3.960 -0.069 0.000 0.293 136 G C -1.302 173.283 174.900 -0.525 0.000 1.305 136 G CA -0.657 44.173 45.100 -0.450 0.000 1.005 136 G HN 0.551 nan 8.290 nan 0.000 0.496 137 R N -0.613 119.434 120.500 -0.754 0.000 2.564 137 R HA 0.616 4.914 4.340 -0.069 0.000 0.284 137 R C -1.774 174.316 176.300 -0.351 0.000 1.031 137 R CA -0.459 55.438 56.100 -0.337 0.000 0.904 137 R CB 2.220 32.467 30.300 -0.088 0.000 1.199 137 R HN 0.393 nan 8.270 nan 0.000 0.443 138 V N 2.603 122.433 119.914 -0.140 0.000 2.769 138 V HA 0.630 4.709 4.120 -0.069 0.000 0.312 138 V C -0.238 175.833 176.094 -0.039 0.000 1.058 138 V CA -0.480 61.808 62.300 -0.020 0.000 0.952 138 V CB 2.113 34.018 31.823 0.136 0.000 1.019 138 V HN 1.007 nan 8.190 nan 0.000 0.445 139 T N -0.112 114.416 114.554 -0.043 0.000 2.903 139 T HA 0.936 5.245 4.350 -0.069 0.000 0.299 139 T C -0.341 174.247 174.700 -0.186 0.000 1.093 139 T CA -0.172 61.840 62.100 -0.146 0.000 1.002 139 T CB 2.027 70.771 68.868 -0.206 0.000 1.127 139 T HN 1.548 nan 8.240 nan 0.000 0.488 140 G N -0.090 108.506 108.800 -0.341 0.000 2.313 140 G HA2 0.357 4.276 3.960 -0.069 0.000 0.296 140 G HA3 0.357 4.276 3.960 -0.069 0.000 0.296 140 G C -1.039 173.595 174.900 -0.443 0.000 1.356 140 G CA -0.815 44.059 45.100 -0.377 0.000 0.833 140 G HN 0.659 nan 8.290 nan 0.000 0.552 141 W N 0.643 121.968 121.300 0.041 0.000 3.388 141 W HA 0.372 4.992 4.660 -0.067 0.000 0.324 141 W C 1.540 178.083 176.519 0.040 0.000 1.250 141 W CA 0.553 57.915 57.345 0.028 0.000 1.809 141 W CB 0.184 29.662 29.460 0.031 0.000 1.083 141 W HN 1.780 nan 8.180 nan 0.000 0.685 142 G N 2.618 111.511 108.800 0.155 0.000 2.198 142 G HA2 -0.392 3.527 3.960 -0.069 0.000 0.257 142 G HA3 -0.392 3.527 3.960 -0.069 0.000 0.257 142 G C 1.061 176.044 174.900 0.139 0.000 1.042 142 G CA 0.519 45.694 45.100 0.126 0.000 0.791 142 G HN 0.342 nan 8.290 nan 0.000 0.502 143 N N -0.250 118.548 118.700 0.164 0.000 2.573 143 N HA 0.004 4.703 4.740 -0.069 0.000 0.187 143 N C 1.889 177.479 175.510 0.133 0.000 1.107 143 N CA 1.102 54.241 53.050 0.147 0.000 0.918 143 N CB -0.091 38.499 38.487 0.171 0.000 0.966 143 N HN 0.541 nan 8.380 nan 0.000 0.448 144 L N 0.319 121.620 121.223 0.130 0.000 2.492 144 L HA 0.159 4.458 4.340 -0.069 0.000 0.223 144 L C 0.159 177.096 176.870 0.111 0.000 1.132 144 L CA 0.716 55.632 54.840 0.126 0.000 0.850 144 L CB 0.003 42.136 42.059 0.122 0.000 0.966 144 L HN -0.058 nan 8.230 nan 0.000 0.454 145 K N 0.938 121.401 120.400 0.105 0.000 2.231 145 K HA 0.224 4.503 4.320 -0.069 0.000 0.255 145 K C -0.233 176.421 176.600 0.090 0.000 1.108 145 K CA 0.219 56.562 56.287 0.094 0.000 0.997 145 K CB 0.245 32.798 32.500 0.088 0.000 1.549 145 K HN 0.108 nan 8.250 nan 0.000 0.419 146 E N 1.660 121.914 120.200 0.090 0.000 3.388 146 E HA 0.010 4.319 4.350 -0.069 0.000 0.214 146 E C 0.045 176.700 176.600 0.091 0.000 1.040 146 E CA -0.257 56.190 56.400 0.078 0.000 1.327 146 E CB 0.562 30.306 29.700 0.074 0.000 1.243 146 E HN 0.573 nan 8.360 nan 0.000 0.444 147 T N -1.743 112.875 114.554 0.107 0.000 2.715 147 T HA 0.058 4.366 4.350 -0.069 0.000 0.320 147 T C 0.215 175.052 174.700 0.228 0.000 1.046 147 T CA -0.266 61.927 62.100 0.155 0.000 0.983 147 T CB 0.970 69.921 68.868 0.137 0.000 1.183 147 T HN 0.319 nan 8.240 nan 0.000 0.522 148 W N 1.390 122.702 121.300 0.020 0.000 0.903 148 W HA 0.320 4.939 4.660 -0.068 0.000 0.284 148 W C 0.510 177.037 176.519 0.013 0.000 0.850 148 W CA -1.542 55.812 57.345 0.015 0.000 1.925 148 W CB -1.042 28.424 29.460 0.012 0.000 1.309 148 W HN 1.048 nan 8.180 nan 0.000 0.480 149 K N 1.036 121.453 120.400 0.029 0.000 2.938 149 K HA -0.230 4.049 4.320 -0.069 0.000 0.250 149 K C 0.283 176.903 176.600 0.032 0.000 0.939 149 K CA 1.784 58.087 56.287 0.028 0.000 0.694 149 K CB -1.083 31.432 32.500 0.025 0.000 1.267 149 K HN 0.467 nan 8.250 nan 0.000 0.483 150 G N -0.577 108.245 108.800 0.037 0.000 3.039 150 G HA2 0.287 4.205 3.960 -0.069 0.000 0.202 150 G HA3 0.287 4.205 3.960 -0.069 0.000 0.202 150 G C -1.204 173.726 174.900 0.051 0.000 1.151 150 G CA -0.452 44.675 45.100 0.045 0.000 0.836 150 G HN 0.254 nan 8.290 nan 0.000 0.598 151 Q N 0.984 120.820 119.800 0.061 0.000 2.367 151 Q HA -0.122 4.177 4.340 -0.069 0.000 0.324 151 Q C -2.064 173.983 176.000 0.077 0.000 1.239 151 Q CA 0.566 56.412 55.803 0.073 0.000 0.995 151 Q CB -1.401 27.375 28.738 0.064 0.000 1.093 151 Q HN 0.372 nan 8.270 nan 0.000 0.296 152 P HA -0.066 nan 4.420 nan 0.000 0.267 152 P C 0.689 178.056 177.300 0.112 0.000 1.195 152 P CA 0.309 63.470 63.100 0.102 0.000 0.773 152 P CB 0.686 32.455 31.700 0.115 0.000 0.837 153 S N 1.031 116.777 115.700 0.078 0.000 2.427 153 S HA 0.080 4.509 4.470 -0.069 0.000 0.224 153 S C 0.650 175.287 174.600 0.062 0.000 1.047 153 S CA 0.284 58.514 58.200 0.050 0.000 0.953 153 S CB 0.064 63.279 63.200 0.025 0.000 0.824 153 S HN 0.239 nan 8.310 nan 0.000 0.502 154 V N 2.110 122.051 119.914 0.044 0.000 2.919 154 V HA 0.518 4.597 4.120 -0.069 0.000 0.316 154 V C -0.289 175.800 176.094 -0.008 0.000 1.077 154 V CA -1.065 61.189 62.300 -0.077 0.000 0.977 154 V CB 1.707 33.388 31.823 -0.236 0.000 1.039 154 V HN 0.531 nan 8.190 nan 0.000 0.441 155 L N 4.238 125.374 121.223 -0.145 0.000 2.514 155 L HA 0.164 4.463 4.340 -0.069 0.000 0.280 155 L C 0.177 176.852 176.870 -0.326 0.000 1.223 155 L CA 0.905 55.437 54.840 -0.512 0.000 0.864 155 L CB 0.259 42.023 42.059 -0.492 0.000 1.118 155 L HN 0.667 nan 8.230 nan 0.000 0.494 156 Q N 3.835 123.440 119.800 -0.325 0.000 2.306 156 Q HA 0.649 4.948 4.340 -0.069 0.000 0.269 156 Q C -1.252 174.647 176.000 -0.169 0.000 1.053 156 Q CA -0.812 54.888 55.803 -0.172 0.000 0.879 156 Q CB 2.292 30.976 28.738 -0.090 0.000 1.344 156 Q HN 0.519 nan 8.270 nan 0.000 0.464 157 V N 0.432 120.286 119.914 -0.100 0.000 2.760 157 V HA 0.708 4.787 4.120 -0.069 0.000 0.309 157 V C -1.555 174.522 176.094 -0.027 0.000 1.077 157 V CA -0.644 61.607 62.300 -0.082 0.000 0.910 157 V CB 2.168 33.928 31.823 -0.104 0.000 1.008 157 V HN 0.552 nan 8.190 nan 0.000 0.424 158 V N 6.022 125.931 119.914 -0.007 0.000 2.969 158 V HA 0.650 4.729 4.120 -0.069 0.000 0.304 158 V C -1.386 174.726 176.094 0.030 0.000 1.192 158 V CA -0.698 61.628 62.300 0.044 0.000 0.962 158 V CB 2.796 34.674 31.823 0.090 0.000 1.045 158 V HN 0.968 nan 8.190 nan 0.000 0.428 159 N N 6.075 124.810 118.700 0.058 0.000 2.437 159 N HA 0.642 5.341 4.740 -0.069 0.000 0.259 159 N C -1.026 174.492 175.510 0.013 0.000 0.983 159 N CA -0.138 52.928 53.050 0.025 0.000 0.937 159 N CB 1.617 40.135 38.487 0.052 0.000 1.122 159 N HN 0.566 nan 8.380 nan 0.000 0.499 160 L N 2.610 123.798 121.223 -0.059 0.000 2.342 160 L HA 0.636 4.935 4.340 -0.069 0.000 0.271 160 L C -2.317 174.448 176.870 -0.175 0.000 1.008 160 L CA -2.108 52.600 54.840 -0.219 0.000 0.818 160 L CB 2.434 44.510 42.059 0.027 0.000 1.296 160 L HN 0.211 nan 8.230 nan 0.000 0.427 161 P HA 0.340 nan 4.420 nan 0.000 0.290 161 P C -0.551 176.728 177.300 -0.035 0.000 1.276 161 P CA -0.373 62.654 63.100 -0.122 0.000 0.808 161 P CB 0.993 32.600 31.700 -0.155 0.000 0.966 162 I N 2.237 122.829 120.570 0.036 0.000 2.696 162 I HA 0.081 4.210 4.170 -0.069 0.000 0.284 162 I C 0.462 176.525 176.117 -0.090 0.000 1.129 162 I CA 0.208 61.504 61.300 -0.008 0.000 1.410 162 I CB 0.593 38.586 38.000 -0.012 0.000 1.399 162 I HN 0.037 nan 8.210 nan 0.000 0.579 163 V N 4.913 124.732 119.914 -0.159 0.000 2.667 163 V HA 0.246 4.325 4.120 -0.069 0.000 0.308 163 V C -0.435 175.555 176.094 -0.173 0.000 1.048 163 V CA -0.892 61.276 62.300 -0.220 0.000 0.928 163 V CB 1.912 33.457 31.823 -0.464 0.000 1.004 163 V HN 0.653 nan 8.190 nan 0.000 0.444 164 E N 2.401 122.519 120.200 -0.136 0.000 2.376 164 E HA 0.159 4.468 4.350 -0.069 0.000 0.266 164 E C 0.930 177.484 176.600 -0.077 0.000 1.009 164 E CA -0.010 56.334 56.400 -0.094 0.000 0.902 164 E CB 0.330 29.992 29.700 -0.063 0.000 0.972 164 E HN 0.461 nan 8.360 nan 0.000 0.439 165 R N 3.881 124.352 120.500 -0.048 0.000 2.133 165 R HA -0.200 4.099 4.340 -0.069 0.000 0.245 165 R C -0.770 175.541 176.300 0.019 0.000 1.137 165 R CA 2.196 58.292 56.100 -0.007 0.000 0.947 165 R CB -0.964 29.338 30.300 0.003 0.000 0.865 165 R HN 0.543 nan 8.270 nan 0.000 0.437 166 P HA -0.091 nan 4.420 nan 0.000 0.215 166 P C 1.347 178.673 177.300 0.043 0.000 1.157 166 P CA 1.095 64.213 63.100 0.030 0.000 0.859 166 P CB -0.075 31.637 31.700 0.020 0.000 0.786 167 V N -0.158 119.769 119.914 0.021 0.000 2.469 167 V HA -0.267 3.811 4.120 -0.069 0.000 0.251 167 V C 2.674 178.796 176.094 0.048 0.000 1.064 167 V CA 1.881 64.204 62.300 0.038 0.000 1.066 167 V CB -1.500 30.325 31.823 0.003 0.000 0.667 167 V HN 0.183 nan 8.190 nan 0.000 0.461 168 c N -0.273 118.325 118.600 -0.002 0.000 2.489 168 c HA -0.093 4.436 4.570 -0.069 0.000 0.279 168 c C 2.716 176.965 174.090 0.265 0.000 1.266 168 c CA 0.507 56.886 56.329 0.084 0.000 1.707 168 c CB -0.919 41.644 42.510 0.089 0.000 2.059 168 c HN 0.516 nan 8.230 nan 0.000 0.481 169 K N 1.002 121.513 120.400 0.185 0.000 2.074 169 K HA -0.189 4.090 4.320 -0.069 0.000 0.209 169 K C 0.935 177.616 176.600 0.135 0.000 1.048 169 K CA 1.627 58.005 56.287 0.152 0.000 0.926 169 K CB -0.582 31.975 32.500 0.095 0.000 0.713 169 K HN 0.459 nan 8.250 nan 0.000 0.444 170 D N 0.236 120.714 120.400 0.131 0.000 2.348 170 D HA -0.037 4.561 4.640 -0.069 0.000 0.248 170 D C 1.139 177.531 176.300 0.154 0.000 1.142 170 D CA 0.515 54.585 54.000 0.117 0.000 0.904 170 D CB 0.131 40.989 40.800 0.097 0.000 0.901 170 D HN 0.253 nan 8.370 nan 0.000 0.523 171 S N -2.666 113.166 115.700 0.219 0.000 2.728 171 S HA 0.125 4.554 4.470 -0.069 0.000 0.257 171 S C 0.646 175.379 174.600 0.223 0.000 1.060 171 S CA -0.398 57.954 58.200 0.252 0.000 1.126 171 S CB 0.990 64.449 63.200 0.432 0.000 1.099 171 S HN 0.043 nan 8.310 nan 0.000 0.617 172 T N 0.386 115.048 114.554 0.180 0.000 2.887 172 T HA 0.592 4.901 4.350 -0.069 0.000 0.292 172 T C -0.206 174.502 174.700 0.012 0.000 1.087 172 T CA -0.676 61.471 62.100 0.079 0.000 1.009 172 T CB 1.912 70.779 68.868 -0.001 0.000 1.203 172 T HN 0.163 nan 8.240 nan 0.000 0.518 173 R N 0.684 121.154 120.500 -0.051 0.000 2.404 173 R HA 0.366 4.665 4.340 -0.069 0.000 0.237 173 R C 0.292 176.517 176.300 -0.124 0.000 0.907 173 R CA -0.301 55.759 56.100 -0.067 0.000 1.063 173 R CB 0.380 30.638 30.300 -0.070 0.000 1.134 173 R HN 0.453 nan 8.270 nan 0.000 0.529 174 I N 2.051 122.506 120.570 -0.192 0.000 2.575 174 I HA 0.045 4.174 4.170 -0.069 0.000 0.285 174 I C 0.735 176.748 176.117 -0.174 0.000 1.085 174 I CA -0.086 61.038 61.300 -0.293 0.000 1.403 174 I CB 0.581 38.212 38.000 -0.616 0.000 1.409 174 I HN 0.038 nan 8.210 nan 0.000 0.557 175 R N 6.776 127.185 120.500 -0.151 0.000 2.248 175 R HA 0.207 4.506 4.340 -0.069 0.000 0.337 175 R C -0.494 175.790 176.300 -0.027 0.000 1.085 175 R CA -0.513 55.544 56.100 -0.072 0.000 0.934 175 R CB 0.108 30.366 30.300 -0.070 0.000 1.034 175 R HN 0.603 nan 8.270 nan 0.000 0.465 176 I N 4.048 124.637 120.570 0.032 0.000 2.416 176 I HA 0.146 4.275 4.170 -0.069 0.000 0.288 176 I C 0.174 176.348 176.117 0.096 0.000 1.051 176 I CA 0.185 61.552 61.300 0.113 0.000 1.375 176 I CB 1.322 39.438 38.000 0.193 0.000 1.407 176 I HN 0.687 nan 8.210 nan 0.000 0.516 177 T N 1.703 116.325 114.554 0.114 0.000 2.893 177 T HA 0.364 4.672 4.350 -0.069 0.000 0.279 177 T C 0.701 175.469 174.700 0.113 0.000 0.991 177 T CA -0.461 61.692 62.100 0.088 0.000 0.950 177 T CB 1.099 70.008 68.868 0.067 0.000 1.223 177 T HN 0.622 nan 8.240 nan 0.000 0.585 178 D N 0.436 120.896 120.400 0.101 0.000 2.269 178 D HA -0.033 4.565 4.640 -0.069 0.000 0.208 178 D C 0.907 177.324 176.300 0.195 0.000 0.963 178 D CA 0.685 54.762 54.000 0.128 0.000 0.864 178 D CB -0.134 40.723 40.800 0.094 0.000 0.936 178 D HN 0.469 nan 8.370 nan 0.000 0.505 179 N N 0.476 119.276 118.700 0.166 0.000 2.466 179 N HA 0.055 4.753 4.740 -0.069 0.000 0.211 179 N C 0.023 175.682 175.510 0.248 0.000 1.256 179 N CA 0.352 53.523 53.050 0.202 0.000 0.840 179 N CB 0.209 38.764 38.487 0.112 0.000 1.079 179 N HN 0.316 nan 8.380 nan 0.000 0.466 180 M N -0.180 119.568 119.600 0.246 0.000 2.578 180 M HA 0.446 4.884 4.480 -0.069 0.000 0.276 180 M C -1.238 175.175 176.300 0.188 0.000 1.245 180 M CA -1.022 54.385 55.300 0.179 0.000 0.871 180 M CB 2.427 35.126 32.600 0.165 0.000 1.722 180 M HN -0.027 nan 8.290 nan 0.000 0.473 181 F N -0.125 119.781 119.950 -0.074 0.000 2.664 181 F HA 0.951 5.437 4.527 -0.069 0.000 0.317 181 F C -1.137 174.516 175.800 -0.245 0.000 1.108 181 F CA -1.493 56.394 58.000 -0.188 0.000 0.957 181 F CB 1.045 39.844 39.000 -0.336 0.000 1.365 181 F HN 0.881 nan 8.300 nan 0.000 0.475 182 c N 1.707 120.091 118.600 -0.359 0.000 2.802 182 c HA 1.016 5.545 4.570 -0.069 0.000 0.307 182 c C -0.826 173.010 174.090 -0.422 0.000 1.222 182 c CA 0.023 55.905 56.329 -0.746 0.000 1.580 182 c CB 0.723 42.569 42.510 -1.106 0.000 2.119 182 c HN 1.616 nan 8.230 nan 0.000 0.479 183 A N 2.157 124.794 122.820 -0.304 0.000 2.549 183 A HA 0.793 5.072 4.320 -0.069 0.000 0.297 183 A C -1.554 176.033 177.584 0.005 0.000 1.061 183 A CA -0.522 51.444 52.037 -0.119 0.000 0.690 183 A CB 0.757 19.746 19.000 -0.019 0.000 1.287 183 A HN 0.945 nan 8.150 nan 0.000 0.402 184 Y N 0.945 121.364 120.300 0.200 0.000 2.316 184 Y HA 0.338 4.846 4.550 -0.070 0.000 0.324 184 Y C 1.507 177.508 175.900 0.168 0.000 1.267 184 Y CA -0.305 57.890 58.100 0.158 0.000 1.311 184 Y CB 0.956 39.475 38.460 0.098 0.000 1.267 184 Y HN 0.796 nan 8.280 nan 0.000 0.516 185 K N 0.190 120.786 120.400 0.326 0.000 2.147 185 K HA -0.034 4.244 4.320 -0.069 0.000 0.205 185 K C -0.235 176.427 176.600 0.104 0.000 1.049 185 K CA 1.173 57.583 56.287 0.206 0.000 0.936 185 K CB -0.026 32.583 32.500 0.182 0.000 0.722 185 K HN 0.377 nan 8.250 nan 0.000 0.446 186 K N -0.047 120.281 120.400 -0.119 0.000 2.256 186 K HA 0.083 4.362 4.320 -0.069 0.000 0.196 186 K C -1.493 174.959 176.600 -0.246 0.000 1.805 186 K CA 0.126 56.299 56.287 -0.190 0.000 0.650 186 K CB -0.211 32.275 32.500 -0.025 0.000 1.390 186 K HN 0.012 nan 8.250 nan 0.000 0.336 187 R N 0.808 121.106 120.500 -0.336 0.000 2.404 187 R HA 0.535 4.834 4.340 -0.069 0.000 0.315 187 R C 0.307 176.507 176.300 -0.167 0.000 1.032 187 R CA 0.688 56.666 56.100 -0.203 0.000 0.992 187 R CB 0.554 30.774 30.300 -0.134 0.000 0.959 187 R HN 0.608 nan 8.270 nan 0.000 0.428 188 G N 2.760 111.599 108.800 0.065 0.000 2.873 188 G HA2 -0.089 3.829 3.960 -0.069 0.000 0.507 188 G HA3 -0.089 3.829 3.960 -0.069 0.000 0.507 188 G C -1.659 173.393 174.900 0.252 0.000 1.440 188 G CA -0.920 44.333 45.100 0.254 0.000 1.016 188 G HN 0.479 nan 8.290 nan 0.000 0.615 189 D N 1.084 121.588 120.400 0.173 0.000 2.780 189 D HA 0.690 5.289 4.640 -0.069 0.000 0.242 189 D C 1.223 177.609 176.300 0.143 0.000 1.135 189 D CA 0.311 54.400 54.000 0.149 0.000 0.859 189 D CB 2.077 42.940 40.800 0.105 0.000 1.530 189 D HN 0.695 nan 8.370 nan 0.000 0.493 190 A N 1.899 124.808 122.820 0.148 0.000 1.940 190 A HA -0.172 4.107 4.320 -0.069 0.000 0.219 190 A C 2.068 179.728 177.584 0.127 0.000 1.176 190 A CA 1.317 53.447 52.037 0.155 0.000 0.631 190 A CB -0.601 18.470 19.000 0.118 0.000 0.814 190 A HN 0.753 nan 8.150 nan 0.000 0.446 191 c N 0.081 118.745 118.600 0.106 0.000 2.466 191 c HA 0.010 4.538 4.570 -0.069 0.000 0.283 191 c C 2.139 176.286 174.090 0.095 0.000 1.472 191 c CA 0.519 56.906 56.329 0.096 0.000 1.765 191 c CB -1.259 41.304 42.510 0.088 0.000 1.724 191 c HN 0.524 nan 8.230 nan 0.000 0.560 192 E N 1.048 121.305 120.200 0.094 0.000 2.418 192 E HA 0.043 4.352 4.350 -0.069 0.000 0.197 192 E C 1.427 178.066 176.600 0.065 0.000 1.026 192 E CA 0.425 56.870 56.400 0.076 0.000 0.862 192 E CB -0.013 29.728 29.700 0.067 0.000 0.799 192 E HN 0.757 nan 8.360 nan 0.000 0.518 193 G N -0.033 108.821 108.800 0.091 0.000 2.606 193 G HA2 0.267 4.185 3.960 -0.069 0.000 0.262 193 G HA3 0.267 4.185 3.960 -0.069 0.000 0.262 193 G C -0.604 174.363 174.900 0.111 0.000 1.394 193 G CA -0.455 44.698 45.100 0.089 0.000 1.044 193 G HN -0.098 nan 8.290 nan 0.000 0.553 194 D N -0.541 119.936 120.400 0.128 0.000 2.498 194 D HA 0.421 5.020 4.640 -0.069 0.000 0.247 194 D C -0.313 176.085 176.300 0.163 0.000 1.070 194 D CA -0.265 53.830 54.000 0.159 0.000 0.842 194 D CB 1.945 42.860 40.800 0.193 0.000 1.361 194 D HN 0.195 nan 8.370 nan 0.000 0.484 195 S N -0.017 115.787 115.700 0.175 0.000 2.552 195 S HA 0.344 4.772 4.470 -0.069 0.000 0.289 195 S C 1.475 176.142 174.600 0.112 0.000 1.304 195 S CA 1.115 59.435 58.200 0.200 0.000 1.063 195 S CB 0.286 63.674 63.200 0.314 0.000 0.848 195 S HN 0.719 nan 8.310 nan 0.000 0.499 196 G N 2.983 111.821 108.800 0.064 0.000 2.220 196 G HA2 -0.226 3.692 3.960 -0.069 0.000 0.269 196 G HA3 -0.226 3.692 3.960 -0.069 0.000 0.269 196 G C 0.559 175.535 174.900 0.126 0.000 0.977 196 G CA 0.370 45.494 45.100 0.040 0.000 0.634 196 G HN 1.160 nan 8.290 nan 0.000 0.539 197 G N 0.209 109.104 108.800 0.158 0.000 2.588 197 G HA2 0.588 4.507 3.960 -0.069 0.000 0.278 197 G HA3 0.588 4.507 3.960 -0.069 0.000 0.278 197 G C -2.310 172.716 174.900 0.209 0.000 1.307 197 G CA -0.394 44.812 45.100 0.176 0.000 1.016 197 G HN 0.294 nan 8.290 nan 0.000 0.503 198 P HA 0.314 nan 4.420 nan 0.000 0.290 198 P C -1.338 176.097 177.300 0.224 0.000 1.276 198 P CA -0.411 62.821 63.100 0.220 0.000 0.808 198 P CB 1.223 33.062 31.700 0.233 0.000 0.966 199 F N 4.799 124.795 119.950 0.077 0.000 2.402 199 F HA 0.503 4.989 4.527 -0.068 0.000 0.355 199 F C -0.724 175.108 175.800 0.053 0.000 1.123 199 F CA -0.655 57.328 58.000 -0.028 0.000 1.021 199 F CB 1.046 39.860 39.000 -0.311 0.000 1.160 199 F HN 0.187 nan 8.300 nan 0.000 0.451 200 V N 4.685 124.415 119.914 -0.306 0.000 2.925 200 V HA 0.699 4.777 4.120 -0.069 0.000 0.311 200 V C -1.041 175.027 176.094 -0.043 0.000 1.104 200 V CA -0.950 61.325 62.300 -0.041 0.000 0.954 200 V CB 2.054 33.950 31.823 0.121 0.000 1.022 200 V HN 0.835 nan 8.190 nan 0.000 0.427 201 M N 2.824 122.470 119.600 0.077 0.000 2.602 201 M HA 0.585 5.023 4.480 -0.069 0.000 0.312 201 M C -0.791 175.362 176.300 -0.245 0.000 1.181 201 M CA -0.720 54.554 55.300 -0.042 0.000 0.910 201 M CB 2.652 35.241 32.600 -0.017 0.000 1.723 201 M HN 0.799 nan 8.290 nan 0.000 0.459 202 K N 1.069 121.052 120.400 -0.696 0.000 2.253 202 K HA 0.320 4.599 4.320 -0.069 0.000 0.277 202 K C 0.206 176.539 176.600 -0.444 0.000 1.053 202 K CA -0.146 55.525 56.287 -1.026 0.000 0.892 202 K CB 1.347 33.089 32.500 -1.263 0.000 1.102 202 K HN 0.702 nan 8.250 nan 0.000 0.469 203 S N 3.787 119.363 115.700 -0.206 0.000 2.118 203 S HA -0.187 4.241 4.470 -0.069 0.000 0.160 203 S C 0.730 175.240 174.600 -0.150 0.000 1.407 203 S CA 1.238 59.389 58.200 -0.082 0.000 2.425 203 S CB -0.378 62.907 63.200 0.142 0.000 0.270 203 S HN 1.066 nan 8.310 nan 0.000 0.349 204 N N 0.555 119.246 118.700 -0.014 0.000 2.231 204 N HA -0.397 4.302 4.740 -0.069 0.000 0.232 204 N C 0.020 175.508 175.510 -0.035 0.000 1.357 204 N CA 1.320 54.364 53.050 -0.009 0.000 0.795 204 N CB -1.442 37.058 38.487 0.022 0.000 1.266 204 N HN 0.633 nan 8.380 nan 0.000 0.616 205 N N -1.411 117.246 118.700 -0.072 0.000 2.778 205 N HA -0.184 4.515 4.740 -0.069 0.000 0.249 205 N C -0.693 174.706 175.510 -0.185 0.000 1.069 205 N CA 1.586 54.562 53.050 -0.123 0.000 0.831 205 N CB -0.664 37.788 38.487 -0.059 0.000 1.142 205 N HN 0.585 nan 8.380 nan 0.000 0.573 206 R N -1.072 119.314 120.500 -0.190 0.000 2.549 206 R HA 0.430 4.729 4.340 -0.069 0.000 0.267 206 R C -0.463 175.574 176.300 -0.438 0.000 1.045 206 R CA -0.340 55.598 56.100 -0.270 0.000 1.115 206 R CB 0.596 30.655 30.300 -0.401 0.000 1.121 206 R HN 0.119 nan 8.270 nan 0.000 0.543 207 W N 1.239 122.339 121.300 -0.333 0.000 2.429 207 W HA 0.333 4.955 4.660 -0.062 0.000 0.314 207 W C -0.780 175.394 176.519 -0.576 0.000 1.062 207 W CA -0.233 56.904 57.345 -0.345 0.000 1.211 207 W CB 0.818 30.051 29.460 -0.378 0.000 1.305 207 W HN 0.397 nan 8.180 nan 0.000 0.476 208 Y N 0.553 120.797 120.300 -0.093 0.000 2.562 208 Y HA 0.327 4.836 4.550 -0.068 0.000 0.343 208 Y C -0.033 175.811 175.900 -0.095 0.000 1.025 208 Y CA -1.805 56.224 58.100 -0.119 0.000 1.082 208 Y CB 1.470 39.883 38.460 -0.078 0.000 1.264 208 Y HN 0.291 nan 8.280 nan 0.000 0.478 209 Q N 2.058 121.900 119.800 0.071 0.000 2.377 209 Q HA 0.255 4.553 4.340 -0.069 0.000 0.249 209 Q C 0.022 176.153 176.000 0.218 0.000 1.005 209 Q CA -0.285 55.575 55.803 0.095 0.000 0.912 209 Q CB 0.542 29.317 28.738 0.063 0.000 1.223 209 Q HN 0.720 nan 8.270 nan 0.000 0.459 210 M N 1.684 121.471 119.600 0.312 0.000 2.516 210 M HA 0.286 4.725 4.480 -0.069 0.000 0.259 210 M C 0.647 177.251 176.300 0.506 0.000 1.146 210 M CA 0.425 55.935 55.300 0.351 0.000 1.122 210 M CB 0.456 33.232 32.600 0.293 0.000 1.341 210 M HN 0.559 nan 8.290 nan 0.000 0.478 211 G N 0.573 109.700 108.800 0.545 0.000 2.690 211 G HA2 0.684 4.603 3.960 -0.069 0.000 0.293 211 G HA3 0.684 4.603 3.960 -0.069 0.000 0.293 211 G C -1.494 173.607 174.900 0.336 0.000 1.399 211 G CA -0.574 44.781 45.100 0.423 0.000 0.890 211 G HN 0.112 nan 8.290 nan 0.000 0.485 212 I N 1.072 121.816 120.570 0.289 0.000 2.362 212 I HA 0.217 4.346 4.170 -0.069 0.000 0.289 212 I C 0.412 176.691 176.117 0.269 0.000 0.994 212 I CA -0.880 60.575 61.300 0.260 0.000 1.158 212 I CB 2.075 40.187 38.000 0.186 0.000 1.315 212 I HN 0.143 nan 8.210 nan 0.000 0.451 213 V N 5.852 125.955 119.914 0.314 0.000 2.611 213 V HA -0.137 3.942 4.120 -0.069 0.000 0.296 213 V C 1.161 177.274 176.094 0.033 0.000 1.006 213 V CA 0.960 63.340 62.300 0.133 0.000 1.194 213 V CB 0.343 32.288 31.823 0.203 0.000 0.871 213 V HN 0.983 nan 8.190 nan 0.000 0.470 214 S N 5.648 121.215 115.700 -0.222 0.000 2.433 214 S HA 0.256 4.685 4.470 -0.069 0.000 0.216 214 S C 0.058 174.705 174.600 0.078 0.000 1.031 214 S CA 0.192 58.358 58.200 -0.055 0.000 0.931 214 S CB 0.345 63.352 63.200 -0.322 0.000 0.875 214 S HN 0.808 nan 8.310 nan 0.000 0.553 215 W N -0.412 120.873 121.300 -0.024 0.000 3.074 215 W HA 0.682 5.301 4.660 -0.069 0.000 0.332 215 W C -0.362 176.173 176.519 0.027 0.000 1.253 215 W CA -1.382 55.952 57.345 -0.018 0.000 1.180 215 W CB 0.286 29.715 29.460 -0.052 0.000 1.445 215 W HN 0.283 nan 8.180 nan 0.000 0.573 216 G N 0.589 109.542 108.800 0.255 0.000 2.481 216 G HA2 0.582 4.501 3.960 -0.069 0.000 0.315 216 G HA3 0.582 4.501 3.960 -0.069 0.000 0.315 216 G C -0.925 174.160 174.900 0.309 0.000 1.231 216 G CA -0.484 44.739 45.100 0.206 0.000 0.968 216 G HN 0.235 nan 8.290 nan 0.000 0.482 220 c N 1.229 119.875 118.600 0.075 0.000 3.727 220 c HA 0.201 4.729 4.570 -0.069 0.000 0.567 220 c C 2.161 176.288 174.090 0.061 0.000 1.054 220 c CA 0.112 56.485 56.329 0.074 0.000 1.087 220 c CB -1.257 41.308 42.510 0.091 0.000 1.365 220 c HN 0.583 nan 8.230 nan 0.000 0.635 221 R N 1.212 121.724 120.500 0.019 0.000 2.127 221 R HA 0.052 4.351 4.340 -0.069 0.000 0.217 221 R C 0.318 176.619 176.300 0.001 0.000 1.074 221 R CA 0.912 57.018 56.100 0.011 0.000 0.991 221 R CB -0.193 30.112 30.300 0.009 0.000 0.895 221 R HN 0.461 nan 8.270 nan 0.000 0.450 222 D N 0.396 120.796 120.400 0.000 0.000 2.339 222 D HA 0.139 4.738 4.640 -0.069 0.000 0.256 222 D C -0.201 176.079 176.300 -0.033 0.000 1.214 222 D CA 0.239 54.232 54.000 -0.011 0.000 0.877 222 D CB 1.046 41.844 40.800 -0.004 0.000 1.111 222 D HN 0.276 nan 8.370 nan 0.000 0.478 223 G N 3.752 112.516 108.800 -0.059 0.000 2.513 223 G HA2 -0.101 3.817 3.960 -0.069 0.000 0.290 223 G HA3 -0.101 3.817 3.960 -0.069 0.000 0.290 223 G C 0.382 175.120 174.900 -0.270 0.000 0.708 223 G CA 0.290 45.315 45.100 -0.126 0.000 2.012 223 G HN 0.310 nan 8.290 nan 0.000 0.493 224 K N 0.546 120.781 120.400 -0.276 0.000 2.208 224 K HA 0.604 4.882 4.320 -0.069 0.000 0.241 224 K C -1.002 175.315 176.600 -0.471 0.000 1.087 224 K CA -0.883 55.170 56.287 -0.390 0.000 0.883 224 K CB 1.341 33.819 32.500 -0.037 0.000 1.360 224 K HN 0.285 nan 8.250 nan 0.000 0.496 225 Y N -0.905 119.432 120.300 0.063 0.000 2.773 225 Y HA 0.506 5.015 4.550 -0.070 0.000 0.323 225 Y C 0.581 176.364 175.900 -0.195 0.000 1.183 225 Y CA -1.077 56.951 58.100 -0.119 0.000 1.144 225 Y CB 1.041 39.303 38.460 -0.329 0.000 1.340 225 Y HN 0.683 nan 8.280 nan 0.000 0.531 226 G N 0.090 108.762 108.800 -0.214 0.000 2.389 226 G HA2 0.571 4.490 3.960 -0.069 0.000 0.328 226 G HA3 0.571 4.490 3.960 -0.069 0.000 0.328 226 G C -1.855 172.318 174.900 -1.211 0.000 1.133 226 G CA -0.347 44.460 45.100 -0.488 0.000 0.891 226 G HN 0.272 nan 8.290 nan 0.000 0.485 227 F N 0.390 119.618 119.950 -1.203 0.000 2.482 227 F HA 0.555 5.040 4.527 -0.069 0.000 0.331 227 F C -0.611 174.199 175.800 -1.649 0.000 1.115 227 F CA -0.512 56.603 58.000 -1.474 0.000 0.955 227 F CB 2.208 39.763 39.000 -2.408 0.000 1.136 227 F HN 0.325 nan 8.300 nan 0.000 0.452 228 Y N -0.001 119.806 120.300 -0.822 0.000 2.499 228 Y HA 0.446 4.954 4.550 -0.070 0.000 0.347 228 Y C 0.177 175.817 175.900 -0.433 0.000 0.987 228 Y CA -1.432 56.251 58.100 -0.695 0.000 1.044 228 Y CB 1.698 39.401 38.460 -1.263 0.000 1.245 228 Y HN 0.426 nan 8.280 nan 0.000 0.461 229 T N 1.796 116.352 114.554 0.003 0.000 2.888 229 T HA -0.028 4.280 4.350 -0.069 0.000 0.301 229 T C -0.322 174.571 174.700 0.323 0.000 1.001 229 T CA -0.101 62.090 62.100 0.151 0.000 1.147 229 T CB -0.117 68.846 68.868 0.158 0.000 0.931 229 T HN 0.445 nan 8.240 nan 0.000 0.541 230 H N 3.924 123.164 119.070 0.285 0.000 3.067 230 H HA 0.241 4.755 4.556 -0.069 0.000 0.265 230 H C 0.982 176.449 175.328 0.232 0.000 1.234 230 H CA -1.130 55.139 56.048 0.369 0.000 1.452 230 H CB -0.470 29.459 29.762 0.279 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 5.581 125.747 119.914 0.420 0.000 2.287 231 V HA -0.302 3.777 4.120 -0.069 0.000 0.248 231 V C 2.215 178.369 176.094 0.099 0.000 1.053 231 V CA 1.967 64.413 62.300 0.244 0.000 1.027 231 V CB -0.961 31.019 31.823 0.261 0.000 0.646 231 V HN 0.598 nan 8.190 nan 0.000 0.447 232 F N 1.873 121.796 119.950 -0.045 0.000 2.091 232 F HA -0.208 4.277 4.527 -0.070 0.000 0.299 232 F C 2.618 178.272 175.800 -0.243 0.000 1.103 232 F CA 1.775 59.670 58.000 -0.174 0.000 1.228 232 F CB -0.388 38.506 39.000 -0.177 0.000 0.984 232 F HN 0.046 nan 8.300 nan 0.000 0.477 233 R N 0.079 120.140 120.500 -0.731 0.000 2.237 233 R HA -0.063 4.235 4.340 -0.069 0.000 0.219 233 R C 1.855 177.988 176.300 -0.278 0.000 1.080 233 R CA 1.130 56.907 56.100 -0.539 0.000 0.995 233 R CB -0.578 29.545 30.300 -0.295 0.000 0.875 233 R HN 0.391 nan 8.270 nan 0.000 0.462 234 L N 0.399 121.545 121.223 -0.128 0.000 2.640 234 L HA 0.117 4.415 4.340 -0.069 0.000 0.230 234 L C 2.292 179.240 176.870 0.130 0.000 1.123 234 L CA -0.006 54.880 54.840 0.077 0.000 0.900 234 L CB -0.134 42.024 42.059 0.165 0.000 1.146 234 L HN 0.035 nan 8.230 nan 0.000 0.484 235 K N 0.990 121.368 120.400 -0.036 0.000 2.160 235 K HA -0.213 4.066 4.320 -0.069 0.000 0.206 235 K C 1.965 178.548 176.600 -0.029 0.000 1.047 235 K CA 1.201 57.472 56.287 -0.025 0.000 0.930 235 K CB 0.221 32.683 32.500 -0.062 0.000 0.720 235 K HN 0.061 nan 8.250 nan 0.000 0.450 236 K N -0.180 120.194 120.400 -0.044 0.000 2.228 236 K HA -0.128 4.150 4.320 -0.069 0.000 0.202 236 K C 1.664 178.248 176.600 -0.026 0.000 1.051 236 K CA 0.608 56.870 56.287 -0.042 0.000 0.960 236 K CB -0.380 32.091 32.500 -0.048 0.000 0.743 236 K HN 0.260 nan 8.250 nan 0.000 0.458 237 W N 1.765 123.007 121.300 -0.096 0.000 2.353 237 W HA -0.157 4.461 4.660 -0.070 0.000 0.319 237 W C 1.699 178.149 176.519 -0.115 0.000 1.207 237 W CA 1.533 58.811 57.345 -0.111 0.000 1.291 237 W CB -0.648 28.762 29.460 -0.084 0.000 1.159 237 W HN -0.074 nan 8.180 nan 0.000 0.478 238 I N 0.516 120.939 120.570 -0.244 0.000 2.053 238 I HA -0.473 3.656 4.170 -0.069 0.000 0.236 238 I C 2.652 178.488 176.117 -0.468 0.000 1.038 238 I CA 2.314 63.373 61.300 -0.400 0.000 1.304 238 I CB -1.205 36.738 38.000 -0.095 0.000 1.023 238 I HN 0.073 nan 8.210 nan 0.000 0.395 239 Q N 0.982 120.617 119.800 -0.275 0.000 2.124 239 Q HA -0.322 3.977 4.340 -0.069 0.000 0.215 239 Q C 1.991 177.807 176.000 -0.306 0.000 1.015 239 Q CA 3.169 58.830 55.803 -0.236 0.000 0.890 239 Q CB -0.143 28.510 28.738 -0.142 0.000 0.966 239 Q HN 0.621 nan 8.270 nan 0.000 0.412 240 K N -0.997 119.193 120.400 -0.350 0.000 2.323 240 K HA 0.053 4.331 4.320 -0.069 0.000 0.197 240 K C 1.911 178.202 176.600 -0.515 0.000 1.043 240 K CA 0.876 56.935 56.287 -0.380 0.000 0.997 240 K CB -0.135 32.185 32.500 -0.301 0.000 0.807 240 K HN 0.198 nan 8.250 nan 0.000 0.497 241 V N 1.155 120.643 119.914 -0.709 0.000 2.343 241 V HA -0.190 3.889 4.120 -0.069 0.000 0.247 241 V C 1.918 177.729 176.094 -0.473 0.000 1.051 241 V CA 1.249 63.220 62.300 -0.548 0.000 1.036 241 V CB -0.300 31.037 31.823 -0.811 0.000 0.654 241 V HN 0.367 nan 8.190 nan 0.000 0.451 242 I N 0.558 120.721 120.570 -0.678 0.000 2.060 242 I HA -0.199 3.930 4.170 -0.069 0.000 0.233 242 I C 2.423 178.383 176.117 -0.262 0.000 1.054 242 I CA 2.260 63.179 61.300 -0.635 0.000 1.318 242 I CB -0.755 36.754 38.000 -0.819 0.000 1.054 242 I HN 0.280 nan 8.210 nan 0.000 0.395 243 D N 0.131 120.367 120.400 -0.272 0.000 2.332 243 D HA -0.243 4.356 4.640 -0.069 0.000 0.209 243 D C 1.889 178.082 176.300 -0.178 0.000 0.988 243 D CA 1.132 55.024 54.000 -0.181 0.000 0.912 243 D CB -0.167 40.526 40.800 -0.177 0.000 0.899 243 D HN 0.444 nan 8.370 nan 0.000 0.477 244 Q N -1.081 118.561 119.800 -0.263 0.000 2.126 244 Q HA 0.030 4.329 4.340 -0.069 0.000 0.233 244 Q C -0.473 175.313 176.000 -0.356 0.000 0.788 244 Q CA -0.073 55.527 55.803 -0.337 0.000 0.968 244 Q CB 0.415 28.872 28.738 -0.468 0.000 1.163 244 Q HN 0.064 nan 8.270 nan 0.000 0.471 245 F N 0.107 120.015 119.950 -0.069 0.000 2.557 245 F HA 0.787 5.273 4.527 -0.069 0.000 0.336 245 F C 0.814 176.758 175.800 0.240 0.000 1.058 245 F CA 0.176 58.194 58.000 0.030 0.000 0.988 245 F CB 1.928 40.821 39.000 -0.179 0.000 1.275 245 F HN 0.087 nan 8.300 nan 0.000 0.488 246 G N 1.153 110.308 108.800 0.591 0.000 2.317 246 G HA2 0.434 4.353 3.960 -0.069 0.000 0.445 246 G HA3 0.434 4.353 3.960 -0.069 0.000 0.445 246 G C -1.813 173.255 174.900 0.281 0.000 1.486 246 G CA -0.782 44.534 45.100 0.360 0.000 0.991 246 G HN 0.889 nan 8.290 nan 0.000 0.660 247 E N 0.000 120.294 120.200 0.156 0.000 2.725 247 E HA 0.000 4.309 4.350 -0.069 0.000 0.291 247 E CA 0.000 56.465 56.400 0.108 0.000 0.976 247 E CB 0.000 29.742 29.700 0.070 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440