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 1cte_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.843 176.870 -0.046 0.000 1.165 1 L CA 0.000 54.683 54.840 -0.262 0.000 0.813 1 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 2 P HA 0.193 nan 4.420 nan 0.000 0.272 2 P C 0.220 177.730 177.300 0.350 0.000 1.223 2 P CA -0.301 62.915 63.100 0.195 0.000 0.784 2 P CB 1.012 32.846 31.700 0.224 0.000 0.923 3 E N 0.737 121.063 120.200 0.210 0.000 2.150 3 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 3 E C -0.248 176.503 176.600 0.252 0.000 0.985 3 E CA 0.698 57.223 56.400 0.208 0.000 0.814 3 E CB 0.229 29.979 29.700 0.083 0.000 0.752 3 E HN 0.413 nan 8.360 nan 0.000 0.466 4 S N -0.973 114.771 115.700 0.073 0.000 2.549 4 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 4 S C -1.480 172.938 174.600 -0.304 0.000 1.109 4 S CA -0.672 57.426 58.200 -0.170 0.000 0.905 4 S CB 1.746 64.896 63.200 -0.083 0.000 1.081 4 S HN 0.289 nan 8.310 nan 0.000 0.477 5 F N 2.113 121.556 119.950 -0.846 0.000 2.639 5 F HA 0.414 4.941 4.527 -0.000 0.000 0.320 5 F C -2.039 173.429 175.800 -0.554 0.000 1.128 5 F CA -0.433 57.091 58.000 -0.794 0.000 1.037 5 F CB 1.336 39.563 39.000 -1.287 0.000 1.288 5 F HN 0.490 nan 8.300 nan 0.000 0.463 6 D N 4.349 124.221 120.400 -0.880 0.000 2.549 6 D HA 0.489 5.128 4.640 -0.000 0.000 0.251 6 D C 0.431 176.247 176.300 -0.807 0.000 1.153 6 D CA 0.145 53.787 54.000 -0.597 0.000 0.861 6 D CB 2.322 42.897 40.800 -0.376 0.000 1.207 6 D HN 0.737 nan 8.370 nan 0.000 0.543 7 A N 4.438 127.024 122.820 -0.390 0.000 1.972 7 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 7 A C 1.950 179.544 177.584 0.016 0.000 1.169 7 A CA 1.054 53.064 52.037 -0.046 0.000 0.635 7 A CB -0.114 19.096 19.000 0.350 0.000 0.810 7 A HN 0.633 nan 8.150 nan 0.000 0.446 8 R N -0.217 120.243 120.500 -0.066 0.000 2.120 8 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 8 R C 1.844 178.091 176.300 -0.087 0.000 1.123 8 R CA 1.670 57.750 56.100 -0.033 0.000 0.975 8 R CB -0.219 30.042 30.300 -0.065 0.000 0.866 8 R HN 0.698 nan 8.270 nan 0.000 0.446 9 E N -0.123 119.948 120.200 -0.216 0.000 2.190 9 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 9 E C 1.872 178.281 176.600 -0.318 0.000 0.978 9 E CA 0.422 56.678 56.400 -0.239 0.000 0.839 9 E CB 0.126 29.661 29.700 -0.275 0.000 0.787 9 E HN 0.154 nan 8.360 nan 0.000 0.473 10 Q N 0.061 119.551 119.800 -0.515 0.000 2.172 10 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 10 Q C 0.052 175.610 176.000 -0.737 0.000 0.964 10 Q CA 0.988 56.304 55.803 -0.811 0.000 0.855 10 Q CB 0.318 28.215 28.738 -1.403 0.000 0.918 10 Q HN 0.267 nan 8.270 nan 0.000 0.444 11 W N 0.632 121.860 121.300 -0.120 0.000 1.683 11 W HA 0.286 4.946 4.660 -0.000 0.000 0.295 11 W C 0.535 177.017 176.519 -0.062 0.000 0.865 11 W CA 0.063 57.365 57.345 -0.072 0.000 2.079 11 W CB 0.050 29.479 29.460 -0.052 0.000 2.263 11 W HN 0.229 nan 8.180 nan 0.000 0.427 12 S N -0.651 115.092 115.700 0.072 0.000 2.469 12 S HA -0.270 4.200 4.470 -0.000 0.000 0.238 12 S C 1.186 175.818 174.600 0.053 0.000 0.998 12 S CA 1.516 59.738 58.200 0.037 0.000 0.957 12 S CB -0.464 62.728 63.200 -0.014 0.000 0.764 12 S HN 0.510 nan 8.310 nan 0.000 0.514 13 N N -0.011 118.735 118.700 0.077 0.000 2.521 13 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 13 N C -0.316 175.234 175.510 0.066 0.000 1.146 13 N CA 0.260 53.350 53.050 0.066 0.000 0.893 13 N CB -0.322 38.209 38.487 0.073 0.000 0.975 13 N HN 0.297 nan 8.380 nan 0.000 0.451 14 c N 1.689 120.339 118.600 0.083 0.000 2.647 14 c HA 0.363 4.933 4.570 -0.000 0.000 0.273 14 c C -1.264 172.856 174.090 0.050 0.000 1.088 14 c CA -1.262 55.101 56.329 0.057 0.000 1.529 14 c CB 1.021 43.563 42.510 0.053 0.000 1.810 14 c HN 0.335 nan 8.230 nan 0.000 0.422 15 P HA -0.086 nan 4.420 nan 0.000 0.222 15 P C 1.537 178.860 177.300 0.038 0.000 1.153 15 P CA 1.496 64.620 63.100 0.039 0.000 0.798 15 P CB -0.085 31.633 31.700 0.031 0.000 0.796 16 T N -1.146 113.417 114.554 0.015 0.000 2.778 16 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 16 T C 1.962 176.681 174.700 0.032 0.000 1.050 16 T CA 1.099 63.201 62.100 0.002 0.000 1.137 16 T CB -1.479 67.366 68.868 -0.038 0.000 0.860 16 T HN 0.063 nan 8.240 nan 0.000 0.468 17 I N 1.637 122.237 120.570 0.051 0.000 2.335 17 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 17 I C 2.953 179.163 176.117 0.154 0.000 1.129 17 I CA 1.347 62.702 61.300 0.093 0.000 1.402 17 I CB -0.462 37.602 38.000 0.106 0.000 1.069 17 I HN 0.388 nan 8.210 nan 0.000 0.424 18 A N -0.398 122.509 122.820 0.144 0.000 2.238 18 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 18 A C 1.212 178.942 177.584 0.243 0.000 1.179 18 A CA -0.116 52.050 52.037 0.215 0.000 0.827 18 A CB -0.203 18.878 19.000 0.134 0.000 0.856 18 A HN 0.439 nan 8.150 nan 0.000 0.488 19 Q N 1.099 120.979 119.800 0.134 0.000 2.279 19 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 19 Q C -1.134 174.864 176.000 -0.003 0.000 0.937 19 Q CA -0.418 55.426 55.803 0.068 0.000 0.933 19 Q CB 0.497 29.256 28.738 0.035 0.000 1.189 19 Q HN 0.274 nan 8.270 nan 0.000 0.417 20 I N 5.802 126.343 120.570 -0.049 0.000 2.304 20 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 20 I C 0.577 176.677 176.117 -0.028 0.000 1.018 20 I CA -0.147 61.084 61.300 -0.114 0.000 1.260 20 I CB 0.581 38.469 38.000 -0.187 0.000 1.390 20 I HN 0.694 nan 8.210 nan 0.000 0.475 21 R N 4.011 124.506 120.500 -0.009 0.000 2.541 21 R HA 0.462 4.802 4.340 -0.000 0.000 0.254 21 R C -0.553 175.722 176.300 -0.043 0.000 1.130 21 R CA -0.792 55.332 56.100 0.041 0.000 1.152 21 R CB 1.104 31.525 30.300 0.201 0.000 1.222 21 R HN 0.430 nan 8.270 nan 0.000 0.579 22 D N 0.559 120.909 120.400 -0.083 0.000 2.575 22 D HA 0.027 4.667 4.640 -0.000 0.000 0.250 22 D C 0.600 176.662 176.300 -0.396 0.000 1.279 22 D CA -0.358 53.548 54.000 -0.156 0.000 0.925 22 D CB 1.486 42.305 40.800 0.033 0.000 1.261 22 D HN 0.572 nan 8.370 nan 0.000 0.567 23 Q N 2.821 122.144 119.800 -0.796 0.000 2.291 23 Q HA 0.161 4.500 4.340 -0.000 0.000 0.205 23 Q C 1.048 176.985 176.000 -0.105 0.000 0.970 23 Q CA 0.782 55.957 55.803 -1.048 0.000 0.876 23 Q CB 0.064 28.183 28.738 -1.031 0.000 0.935 23 Q HN 0.579 nan 8.270 nan 0.000 0.455 24 G N 0.925 109.741 108.800 0.027 0.000 2.584 24 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.229 24 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.229 24 G C -0.316 174.564 174.900 -0.034 0.000 1.320 24 G CA -0.127 44.982 45.100 0.015 0.000 0.891 24 G HN 0.323 nan 8.290 nan 0.000 0.573 25 S N -0.141 115.493 115.700 -0.110 0.000 3.324 25 S HA 0.443 4.913 4.470 -0.000 0.000 0.229 25 S C 0.029 174.598 174.600 -0.053 0.000 1.417 25 S CA 0.549 58.681 58.200 -0.113 0.000 1.211 25 S CB -0.342 62.772 63.200 -0.144 0.000 1.157 25 S HN 1.465 nan 8.310 nan 0.000 0.491 26 c N 1.136 119.734 118.600 -0.003 0.000 2.607 26 c HA 0.671 5.241 4.570 -0.000 0.000 0.350 26 c C 0.737 174.865 174.090 0.063 0.000 1.101 26 c CA -0.668 55.684 56.329 0.039 0.000 1.282 26 c CB 0.231 42.787 42.510 0.076 0.000 1.825 26 c HN 0.606 nan 8.230 nan 0.000 0.460 27 G N 4.306 113.159 108.800 0.088 0.000 2.916 27 G HA2 0.390 4.350 3.960 -0.000 0.000 0.280 27 G HA3 0.390 4.350 3.960 -0.000 0.000 0.280 27 G C 0.620 175.640 174.900 0.200 0.000 0.758 27 G CA 0.437 45.616 45.100 0.132 0.000 1.993 27 G HN 1.424 nan 8.290 nan 0.000 0.564 28 S N -0.569 115.188 115.700 0.096 0.000 2.835 28 S HA 0.046 4.515 4.470 -0.000 0.000 0.248 28 S C 1.654 176.155 174.600 -0.165 0.000 1.070 28 S CA -0.107 58.020 58.200 -0.121 0.000 1.090 28 S CB -0.724 62.400 63.200 -0.128 0.000 0.978 28 S HN 0.519 nan 8.310 nan 0.000 0.510 29 C N 1.206 120.525 119.300 0.033 0.000 2.401 29 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 29 C C 2.811 177.846 174.990 0.076 0.000 1.233 29 C CA 0.849 59.898 59.018 0.053 0.000 1.753 29 C CB -2.086 25.713 27.740 0.098 0.000 2.029 29 C HN 0.953 nan 8.230 nan 0.000 0.478 30 W N 2.879 124.209 121.300 0.050 0.000 2.308 30 W HA -0.164 4.496 4.660 -0.000 0.000 0.301 30 W C 2.110 178.629 176.519 -0.000 0.000 1.220 30 W CA 1.604 58.959 57.345 0.017 0.000 1.240 30 W CB -1.355 28.082 29.460 -0.038 0.000 1.142 30 W HN 0.410 nan 8.180 nan 0.000 0.521 31 A N -0.016 122.237 122.820 -0.945 0.000 1.975 31 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 31 A C 1.813 179.001 177.584 -0.659 0.000 1.170 31 A CA 0.904 52.285 52.037 -1.094 0.000 0.656 31 A CB -1.111 16.902 19.000 -1.644 0.000 0.821 31 A HN 0.205 nan 8.150 nan 0.000 0.449 32 F N 0.281 119.944 119.950 -0.478 0.000 2.149 32 F HA 0.094 4.621 4.527 -0.000 0.000 0.294 32 F C 2.648 178.297 175.800 -0.251 0.000 1.095 32 F CA 1.166 58.951 58.000 -0.358 0.000 1.276 32 F CB -0.837 37.970 39.000 -0.322 0.000 1.023 32 F HN 0.269 nan 8.300 nan 0.000 0.480 33 G N -0.397 108.391 108.800 -0.020 0.000 2.442 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 33 G C 1.859 176.739 174.900 -0.033 0.000 1.141 33 G CA 0.972 46.077 45.100 0.009 0.000 0.763 33 G HN 0.462 nan 8.290 nan 0.000 0.554 34 A N 0.526 123.268 122.820 -0.129 0.000 1.841 34 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 34 A C 2.738 179.896 177.584 -0.711 0.000 1.195 34 A CA 2.816 54.583 52.037 -0.450 0.000 0.611 34 A CB -0.957 17.691 19.000 -0.587 0.000 0.835 34 A HN 0.906 nan 8.150 nan 0.000 0.443 35 V N -1.690 117.851 119.914 -0.622 0.000 2.453 35 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 35 V C 1.906 177.721 176.094 -0.466 0.000 1.048 35 V CA 2.164 64.090 62.300 -0.623 0.000 1.049 35 V CB -1.294 30.168 31.823 -0.602 0.000 0.672 35 V HN 0.618 nan 8.190 nan 0.000 0.457 36 E N 1.934 121.919 120.200 -0.357 0.000 2.049 36 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 36 E C 2.349 178.846 176.600 -0.171 0.000 1.007 36 E CA 1.815 58.087 56.400 -0.215 0.000 0.809 36 E CB -0.528 29.100 29.700 -0.121 0.000 0.749 36 E HN 0.713 nan 8.360 nan 0.000 0.450 37 A N 0.584 123.312 122.820 -0.153 0.000 2.014 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 37 A C 2.103 179.604 177.584 -0.138 0.000 1.163 37 A CA 1.115 53.134 52.037 -0.030 0.000 0.652 37 A CB -0.354 18.779 19.000 0.222 0.000 0.808 37 A HN 0.130 nan 8.150 nan 0.000 0.449 38 M N -0.562 118.738 119.600 -0.500 0.000 2.123 38 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 38 M C 2.403 178.530 176.300 -0.289 0.000 1.069 38 M CA 1.533 56.440 55.300 -0.655 0.000 1.133 38 M CB -0.366 31.435 32.600 -1.332 0.000 1.356 38 M HN 0.370 nan 8.290 nan 0.000 0.415 39 S N 0.963 116.495 115.700 -0.279 0.000 2.369 39 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 39 S C 1.452 175.989 174.600 -0.106 0.000 1.043 39 S CA 1.853 59.948 58.200 -0.176 0.000 1.074 39 S CB -0.736 62.358 63.200 -0.177 0.000 0.962 39 S HN 0.435 nan 8.310 nan 0.000 0.433 40 D N 0.892 121.235 120.400 -0.095 0.000 2.133 40 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 40 D C 2.090 178.328 176.300 -0.104 0.000 0.997 40 D CA 1.208 55.159 54.000 -0.082 0.000 0.840 40 D CB -0.288 40.480 40.800 -0.054 0.000 0.947 40 D HN 0.349 nan 8.370 nan 0.000 0.452 41 R N -0.139 120.353 120.500 -0.014 0.000 2.153 41 R HA 0.139 4.478 4.340 -0.000 0.000 0.218 41 R C 2.476 178.909 176.300 0.222 0.000 1.072 41 R CA 0.251 56.426 56.100 0.124 0.000 0.990 41 R CB -0.018 30.483 30.300 0.335 0.000 0.889 41 R HN 0.252 nan 8.270 nan 0.000 0.452 42 I N -0.149 120.514 120.570 0.156 0.000 2.286 42 I HA -0.340 3.829 4.170 -0.000 0.000 0.248 42 I C 2.618 178.762 176.117 0.044 0.000 1.115 42 I CA 0.811 62.197 61.300 0.143 0.000 1.392 42 I CB -0.415 37.641 38.000 0.093 0.000 1.065 42 I HN 0.301 nan 8.210 nan 0.000 0.418 43 c N 1.400 119.983 118.600 -0.029 0.000 2.466 43 c HA -0.074 4.496 4.570 -0.000 0.000 0.278 43 c C 2.759 176.770 174.090 -0.132 0.000 1.288 43 c CA 0.542 56.834 56.329 -0.061 0.000 1.722 43 c CB -0.765 41.706 42.510 -0.065 0.000 2.017 43 c HN 0.389 nan 8.230 nan 0.000 0.488 44 I N -0.070 120.324 120.570 -0.294 0.000 2.315 44 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 44 I C 2.354 178.184 176.117 -0.479 0.000 1.117 44 I CA 1.390 62.348 61.300 -0.571 0.000 1.404 44 I CB -0.680 36.684 38.000 -1.061 0.000 1.071 44 I HN 0.488 nan 8.210 nan 0.000 0.419 45 H N -0.029 119.004 119.070 -0.061 0.000 2.512 45 H HA 0.025 4.581 4.556 -0.000 0.000 0.279 45 H C 2.091 177.436 175.328 0.028 0.000 0.999 45 H CA 1.714 57.768 56.048 0.010 0.000 1.283 45 H CB 0.018 29.812 29.762 0.053 0.000 1.421 45 H HN 0.397 nan 8.280 nan 0.000 0.554 46 T N -1.670 112.924 114.554 0.067 0.000 3.107 46 T HA 0.010 4.359 4.350 -0.000 0.000 0.249 46 T C 0.465 175.187 174.700 0.036 0.000 1.096 46 T CA -0.244 61.891 62.100 0.058 0.000 1.012 46 T CB 0.048 68.950 68.868 0.057 0.000 0.977 46 T HN 0.174 nan 8.240 nan 0.000 0.527 47 N N 1.122 119.831 118.700 0.015 0.000 2.780 47 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 47 N C 1.100 176.636 175.510 0.042 0.000 1.102 47 N CA 1.078 54.150 53.050 0.036 0.000 0.697 47 N CB -1.678 36.840 38.487 0.053 0.000 1.028 47 N HN 0.918 nan 8.380 nan 0.000 0.554 48 G N -0.526 108.290 108.800 0.026 0.000 2.284 48 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.230 48 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.230 48 G C 1.118 176.033 174.900 0.026 0.000 1.021 48 G CA 0.598 45.716 45.100 0.030 0.000 0.619 48 G HN 0.497 nan 8.290 nan 0.000 0.510 49 R N 0.015 120.532 120.500 0.030 0.000 2.103 49 R HA 0.114 4.454 4.340 -0.000 0.000 0.242 49 R C 0.785 177.104 176.300 0.032 0.000 1.142 49 R CA 1.640 57.759 56.100 0.032 0.000 0.960 49 R CB -0.178 30.143 30.300 0.035 0.000 0.858 49 R HN 0.394 nan 8.270 nan 0.000 0.439 50 V N 1.507 121.440 119.914 0.031 0.000 2.448 50 V HA 0.229 4.349 4.120 -0.000 0.000 0.295 50 V C -0.858 175.236 176.094 0.001 0.000 1.025 50 V CA -0.990 61.327 62.300 0.029 0.000 0.859 50 V CB 1.573 33.427 31.823 0.052 0.000 0.988 50 V HN 0.168 nan 8.190 nan 0.000 0.431 51 N N 4.036 122.730 118.700 -0.011 0.000 2.577 51 N HA 0.528 5.268 4.740 -0.000 0.000 0.275 51 N C -1.098 174.378 175.510 -0.057 0.000 1.091 51 N CA -0.322 52.709 53.050 -0.032 0.000 0.843 51 N CB 1.769 40.250 38.487 -0.010 0.000 1.295 51 N HN 0.583 nan 8.380 nan 0.000 0.530 52 V N -0.185 119.657 119.914 -0.120 0.000 2.769 52 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 52 V C 0.136 176.135 176.094 -0.159 0.000 1.061 52 V CA -0.959 61.243 62.300 -0.163 0.000 0.931 52 V CB 1.782 33.393 31.823 -0.353 0.000 1.010 52 V HN 0.439 nan 8.190 nan 0.000 0.433 53 E N 2.376 122.498 120.200 -0.130 0.000 2.104 53 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 53 E C -0.502 175.985 176.600 -0.189 0.000 1.127 53 E CA -0.349 55.963 56.400 -0.147 0.000 0.897 53 E CB 1.508 31.143 29.700 -0.108 0.000 1.043 53 E HN 0.641 nan 8.360 nan 0.000 0.410 54 V N 3.177 122.949 119.914 -0.237 0.000 2.655 54 V HA -0.070 4.050 4.120 -0.000 0.000 0.300 54 V C 0.720 176.656 176.094 -0.262 0.000 1.044 54 V CA 0.028 62.178 62.300 -0.250 0.000 1.095 54 V CB 1.448 33.081 31.823 -0.316 0.000 0.952 54 V HN 0.595 nan 8.190 nan 0.000 0.485 55 S N 4.064 119.640 115.700 -0.206 0.000 2.457 55 S HA 0.238 4.708 4.470 -0.000 0.000 0.294 55 S C 1.432 175.853 174.600 -0.299 0.000 1.201 55 S CA -0.141 57.937 58.200 -0.203 0.000 1.112 55 S CB 0.463 63.597 63.200 -0.110 0.000 1.018 55 S HN 0.995 nan 8.310 nan 0.000 0.511 56 A N 4.386 126.923 122.820 -0.471 0.000 2.032 56 A HA -0.156 4.163 4.320 -0.000 0.000 0.221 56 A C 1.976 179.366 177.584 -0.324 0.000 1.165 56 A CA 2.085 53.703 52.037 -0.697 0.000 0.645 56 A CB -0.566 17.594 19.000 -1.401 0.000 0.807 56 A HN 0.862 nan 8.150 nan 0.000 0.453 57 E N -0.117 120.039 120.200 -0.073 0.000 2.076 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 57 E C 1.685 178.305 176.600 0.035 0.000 0.979 57 E CA 1.203 57.663 56.400 0.099 0.000 0.807 57 E CB -0.242 29.551 29.700 0.155 0.000 0.761 57 E HN 0.460 nan 8.360 nan 0.000 0.454 58 D N -0.382 120.033 120.400 0.025 0.000 2.104 58 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 58 D C 1.889 178.228 176.300 0.065 0.000 0.994 58 D CA 1.024 55.081 54.000 0.095 0.000 0.830 58 D CB -0.264 40.599 40.800 0.105 0.000 0.959 58 D HN 0.250 nan 8.370 nan 0.000 0.452 59 L N 0.382 121.585 121.223 -0.033 0.000 1.989 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 59 L C 2.354 179.159 176.870 -0.108 0.000 1.071 59 L CA 1.640 56.428 54.840 -0.088 0.000 0.749 59 L CB -1.226 40.694 42.059 -0.232 0.000 0.890 59 L HN 0.258 nan 8.230 nan 0.000 0.431 60 L N -1.005 120.120 121.223 -0.164 0.000 2.131 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 60 L C 2.254 179.165 176.870 0.069 0.000 1.092 60 L CA 2.468 57.251 54.840 -0.094 0.000 0.759 60 L CB -0.787 41.215 42.059 -0.095 0.000 0.903 60 L HN 0.618 nan 8.230 nan 0.000 0.435 61 T N -6.082 108.491 114.554 0.032 0.000 3.023 61 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 61 T C 1.565 176.278 174.700 0.022 0.000 1.050 61 T CA 0.675 62.799 62.100 0.040 0.000 1.088 61 T CB -0.837 68.054 68.868 0.038 0.000 0.946 61 T HN 0.354 nan 8.240 nan 0.000 0.480 62 c N 0.505 119.105 118.600 0.000 0.000 3.070 62 c HA 0.438 5.008 4.570 -0.000 0.000 0.280 62 c C 2.818 176.775 174.090 -0.221 0.000 1.264 62 c CA -0.817 55.517 56.329 0.009 0.000 1.690 62 c CB -1.511 41.119 42.510 0.201 0.000 2.049 62 c HN 0.783 nan 8.230 nan 0.000 0.636 63 c N 1.045 119.336 118.600 -0.515 0.000 2.436 63 c HA 0.354 4.924 4.570 -0.000 0.000 0.277 63 c C 1.916 175.819 174.090 -0.312 0.000 1.241 63 c CA 2.166 57.965 56.329 -0.883 0.000 1.721 63 c CB -1.348 40.830 42.510 -0.553 0.000 2.043 63 c HN 0.808 nan 8.230 nan 0.000 0.472 64 G N -0.308 108.409 108.800 -0.138 0.000 2.484 64 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.225 64 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.225 64 G C 0.439 175.305 174.900 -0.057 0.000 1.250 64 G CA 0.195 45.262 45.100 -0.054 0.000 0.926 64 G HN 0.950 nan 8.290 nan 0.000 0.581 65 I N 1.098 121.656 120.570 -0.020 0.000 2.439 65 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 65 I C 2.728 178.846 176.117 0.001 0.000 1.139 65 I CA 2.305 63.599 61.300 -0.011 0.000 1.438 65 I CB -0.226 37.779 38.000 0.008 0.000 1.085 65 I HN 0.724 nan 8.210 nan 0.000 0.427 66 Q N -0.044 119.764 119.800 0.013 0.000 2.291 66 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 66 Q C 1.939 177.957 176.000 0.030 0.000 0.976 66 Q CA 1.950 57.776 55.803 0.039 0.000 0.875 66 Q CB -0.216 28.570 28.738 0.079 0.000 0.927 66 Q HN 0.627 nan 8.270 nan 0.000 0.450 67 c N -0.609 117.930 118.600 -0.103 0.000 2.674 67 c HA 0.525 5.095 4.570 -0.000 0.000 0.276 67 c C 1.274 174.943 174.090 -0.702 0.000 1.300 67 c CA 0.373 56.482 56.329 -0.368 0.000 1.732 67 c CB -0.061 42.137 42.510 -0.520 0.000 2.076 67 c HN 0.855 nan 8.230 nan 0.000 0.548 68 G N 0.074 108.605 108.800 -0.449 0.000 2.233 68 G HA2 0.010 3.970 3.960 -0.000 0.000 0.162 68 G HA3 0.010 3.970 3.960 -0.000 0.000 0.162 68 G C -1.424 173.290 174.900 -0.310 0.000 1.327 68 G CA 0.339 45.092 45.100 -0.579 0.000 1.187 68 G HN 0.038 nan 8.290 nan 0.000 0.479 69 D N 1.001 121.222 120.400 -0.297 0.000 2.963 69 D HA 0.504 5.144 4.640 -0.000 0.000 0.361 69 D C 1.444 177.749 176.300 0.008 0.000 1.317 69 D CA 1.303 55.240 54.000 -0.104 0.000 0.832 69 D CB -0.133 40.624 40.800 -0.072 0.000 1.135 69 D HN 1.552 nan 8.370 nan 0.000 0.476 70 G N 0.795 109.662 108.800 0.112 0.000 2.672 70 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.332 70 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.332 70 G C 1.558 176.688 174.900 0.384 0.000 1.213 70 G CA 0.720 46.028 45.100 0.347 0.000 0.980 70 G HN 0.483 nan 8.290 nan 0.000 0.548 71 c N 1.706 120.429 118.600 0.204 0.000 2.472 71 c HA 0.137 4.707 4.570 -0.000 0.000 0.278 71 c C 2.437 176.608 174.090 0.135 0.000 1.447 71 c CA 1.072 57.497 56.329 0.159 0.000 1.773 71 c CB -1.312 41.249 42.510 0.085 0.000 1.793 71 c HN 0.589 nan 8.230 nan 0.000 0.544 72 N N 0.216 118.980 118.700 0.107 0.000 2.373 72 N HA 0.221 4.961 4.740 -0.000 0.000 0.181 72 N C 0.748 176.281 175.510 0.039 0.000 1.082 72 N CA 0.956 54.040 53.050 0.055 0.000 0.885 72 N CB 0.647 39.144 38.487 0.017 0.000 0.977 72 N HN 0.608 nan 8.380 nan 0.000 0.462 73 G N -1.082 107.757 108.800 0.064 0.000 2.326 73 G HA2 0.356 4.316 3.960 -0.000 0.000 0.413 73 G HA3 0.356 4.316 3.960 -0.000 0.000 0.413 73 G C -0.822 173.788 174.900 -0.484 0.000 1.444 73 G CA -0.489 44.587 45.100 -0.040 0.000 1.002 73 G HN 0.412 nan 8.290 nan 0.000 0.649 74 G N -1.535 106.708 108.800 -0.928 0.000 2.570 74 G HA2 0.720 4.679 3.960 -0.000 0.000 0.310 74 G HA3 0.720 4.679 3.960 -0.000 0.000 0.310 74 G C -2.035 172.047 174.900 -1.362 0.000 1.266 74 G CA -0.601 43.481 45.100 -1.696 0.000 0.825 74 G HN 1.089 nan 8.290 nan 0.000 0.483 75 Y N 0.240 120.166 120.300 -0.623 0.000 2.326 75 Y HA 0.394 4.943 4.550 -0.000 0.000 0.329 75 Y C -1.694 174.175 175.900 -0.051 0.000 0.973 75 Y CA -1.771 56.193 58.100 -0.228 0.000 1.162 75 Y CB 2.784 41.130 38.460 -0.191 0.000 1.147 75 Y HN 0.272 nan 8.280 nan 0.000 0.456 76 P HA -0.263 nan 4.420 nan 0.000 0.216 76 P C 1.591 179.131 177.300 0.400 0.000 1.154 76 P CA 2.467 65.778 63.100 0.351 0.000 0.865 76 P CB 0.239 32.106 31.700 0.279 0.000 0.789 77 S N -1.569 114.286 115.700 0.259 0.000 2.428 77 S HA -0.008 4.461 4.470 -0.000 0.000 0.230 77 S C 2.267 177.012 174.600 0.243 0.000 1.014 77 S CA 1.093 59.420 58.200 0.212 0.000 0.957 77 S CB -1.696 61.559 63.200 0.093 0.000 0.784 77 S HN 0.190 nan 8.310 nan 0.000 0.499 78 G N 1.651 110.579 108.800 0.214 0.000 2.418 78 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 78 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 78 G C 1.677 176.736 174.900 0.265 0.000 1.158 78 G CA 0.822 46.036 45.100 0.191 0.000 0.771 78 G HN 0.762 nan 8.290 nan 0.000 0.545 79 A N 0.538 123.541 122.820 0.306 0.000 1.851 79 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 79 A C 2.168 179.942 177.584 0.317 0.000 1.195 79 A CA 1.693 53.930 52.037 0.334 0.000 0.622 79 A CB -0.891 18.303 19.000 0.323 0.000 0.831 79 A HN 0.494 nan 8.150 nan 0.000 0.444 80 W N 0.122 121.534 121.300 0.186 0.000 2.421 80 W HA -0.078 4.582 4.660 -0.000 0.000 0.270 80 W C 2.025 178.718 176.519 0.290 0.000 1.233 80 W CA 1.190 58.663 57.345 0.214 0.000 1.226 80 W CB -0.625 28.896 29.460 0.101 0.000 1.121 80 W HN 0.438 nan 8.180 nan 0.000 0.579 81 N N -0.692 118.273 118.700 0.442 0.000 2.135 81 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 81 N C 1.565 177.270 175.510 0.325 0.000 1.027 81 N CA 1.309 54.551 53.050 0.319 0.000 0.849 81 N CB -0.684 37.947 38.487 0.240 0.000 1.002 81 N HN -0.046 nan 8.380 nan 0.000 0.425 82 F N 0.392 120.477 119.950 0.224 0.000 2.065 82 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 82 F C 2.017 177.972 175.800 0.258 0.000 1.112 82 F CA 1.466 59.589 58.000 0.204 0.000 1.212 82 F CB -0.540 38.567 39.000 0.180 0.000 0.975 82 F HN 0.201 nan 8.300 nan 0.000 0.476 83 W N 1.050 122.384 121.300 0.057 0.000 2.308 83 W HA -0.260 4.400 4.660 -0.000 0.000 0.301 83 W C 2.474 178.995 176.519 0.005 0.000 1.220 83 W CA 2.568 59.881 57.345 -0.054 0.000 1.240 83 W CB -1.097 28.337 29.460 -0.043 0.000 1.142 83 W HN -0.035 nan 8.180 nan 0.000 0.521 84 T N -0.704 113.954 114.554 0.173 0.000 3.023 84 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 84 T C 1.722 176.431 174.700 0.014 0.000 1.093 84 T CA 1.511 63.616 62.100 0.008 0.000 1.129 84 T CB -0.009 68.904 68.868 0.076 0.000 0.899 84 T HN 0.037 nan 8.240 nan 0.000 0.491 85 R N 0.407 120.914 120.500 0.011 0.000 2.125 85 R HA 0.332 4.672 4.340 -0.000 0.000 0.195 85 R C 1.856 178.151 176.300 -0.008 0.000 1.138 85 R CA 0.819 56.908 56.100 -0.018 0.000 1.123 85 R CB 0.249 30.546 30.300 -0.006 0.000 1.049 85 R HN 0.024 nan 8.270 nan 0.000 0.503 86 K N -0.037 120.228 120.400 -0.225 0.000 2.353 86 K HA 0.295 4.615 4.320 -0.000 0.000 0.195 86 K C 0.006 176.433 176.600 -0.288 0.000 1.031 86 K CA 0.485 56.612 56.287 -0.266 0.000 1.079 86 K CB 1.063 33.176 32.500 -0.646 0.000 0.857 86 K HN 0.399 nan 8.250 nan 0.000 0.535 87 G N 1.831 110.410 108.800 -0.369 0.000 2.888 87 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.441 87 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.441 87 G C -0.776 173.942 174.900 -0.304 0.000 1.461 87 G CA -0.775 43.917 45.100 -0.680 0.000 0.897 87 G HN 0.140 nan 8.290 nan 0.000 0.547 88 L N 0.194 121.346 121.223 -0.118 0.000 2.381 88 L HA 0.600 4.940 4.340 -0.000 0.000 0.274 88 L C 0.990 177.820 176.870 -0.067 0.000 0.988 88 L CA -1.300 53.522 54.840 -0.029 0.000 0.824 88 L CB 1.858 43.942 42.059 0.042 0.000 1.263 88 L HN 0.942 nan 8.230 nan 0.000 0.410 89 V N 0.395 120.218 119.914 -0.151 0.000 3.003 89 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 89 V C 0.689 176.763 176.094 -0.034 0.000 1.078 89 V CA -0.501 61.724 62.300 -0.127 0.000 1.083 89 V CB 1.403 33.069 31.823 -0.263 0.000 1.039 89 V HN 0.901 nan 8.190 nan 0.000 0.481 90 S N 1.650 117.348 115.700 -0.003 0.000 2.593 90 S HA 0.696 5.166 4.470 -0.000 0.000 0.269 90 S C 0.241 174.754 174.600 -0.145 0.000 1.334 90 S CA 0.073 58.227 58.200 -0.078 0.000 1.015 90 S CB 0.800 63.979 63.200 -0.034 0.000 0.912 90 S HN 2.391 nan 8.310 nan 0.000 0.541 91 G N 0.528 109.249 108.800 -0.132 0.000 2.378 91 G HA2 0.537 4.497 3.960 -0.000 0.000 0.306 91 G HA3 0.537 4.497 3.960 -0.000 0.000 0.306 91 G C -0.146 174.701 174.900 -0.089 0.000 1.413 91 G CA -0.352 44.680 45.100 -0.114 0.000 1.123 91 G HN 0.997 nan 8.290 nan 0.000 0.587 92 G N 0.008 108.773 108.800 -0.059 0.000 2.535 92 G HA2 0.719 4.679 3.960 -0.000 0.000 0.282 92 G HA3 0.719 4.679 3.960 -0.000 0.000 0.282 92 G C 0.926 175.832 174.900 0.010 0.000 1.350 92 G CA 0.182 45.263 45.100 -0.032 0.000 1.039 92 G HN 1.804 nan 8.290 nan 0.000 0.509 93 V N -2.270 117.668 119.914 0.040 0.000 3.484 93 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 93 V C 0.578 176.770 176.094 0.164 0.000 1.116 93 V CA -0.990 61.383 62.300 0.122 0.000 1.187 93 V CB -0.003 31.891 31.823 0.118 0.000 1.062 93 V HN 0.571 nan 8.190 nan 0.000 0.489 94 Y N 3.015 123.379 120.300 0.106 0.000 2.805 94 Y HA 0.021 4.570 4.550 -0.000 0.000 0.331 94 Y C 1.489 177.380 175.900 -0.015 0.000 1.241 94 Y CA 1.434 59.566 58.100 0.053 0.000 1.546 94 Y CB -0.543 37.970 38.460 0.089 0.000 1.248 94 Y HN 1.017 nan 8.280 nan 0.000 0.559 95 N N 1.756 120.157 118.700 -0.500 0.000 2.732 95 N HA -0.322 4.418 4.740 -0.000 0.000 0.250 95 N C 1.195 176.575 175.510 -0.218 0.000 1.097 95 N CA 1.040 53.813 53.050 -0.460 0.000 0.812 95 N CB -0.905 37.367 38.487 -0.357 0.000 1.148 95 N HN 0.746 nan 8.380 nan 0.000 0.572 96 S N -0.703 114.897 115.700 -0.166 0.000 2.428 96 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 96 S C 0.836 175.443 174.600 0.011 0.000 1.014 96 S CA 1.234 59.416 58.200 -0.030 0.000 0.957 96 S CB -0.255 62.943 63.200 -0.002 0.000 0.784 96 S HN 0.496 nan 8.310 nan 0.000 0.499 97 H N 0.379 119.444 119.070 -0.010 0.000 2.884 97 H HA -0.109 4.446 4.556 -0.000 0.000 0.289 97 H C -0.381 174.969 175.328 0.037 0.000 1.142 97 H CA 1.141 57.193 56.048 0.007 0.000 1.158 97 H CB -1.823 27.943 29.762 0.008 0.000 1.325 97 H HN 0.424 nan 8.280 nan 0.000 0.366 98 I N 1.213 121.815 120.570 0.053 0.000 2.365 98 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 98 I C 1.494 177.614 176.117 0.004 0.000 1.004 98 I CA 1.510 62.849 61.300 0.066 0.000 1.311 98 I CB 1.316 39.343 38.000 0.046 0.000 1.401 98 I HN 0.525 nan 8.210 nan 0.000 0.491 99 G N 5.302 114.121 108.800 0.031 0.000 2.782 99 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.228 99 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.228 99 G C 0.745 175.224 174.900 -0.702 0.000 1.372 99 G CA -0.231 44.733 45.100 -0.226 0.000 0.862 99 G HN 0.784 nan 8.290 nan 0.000 0.547 100 c N -0.761 117.240 118.600 -0.998 0.000 2.436 100 c HA 0.330 4.900 4.570 -0.000 0.000 0.277 100 c C 1.502 175.423 174.090 -0.281 0.000 1.241 100 c CA 1.540 57.375 56.329 -0.823 0.000 1.721 100 c CB -1.381 40.829 42.510 -0.499 0.000 2.043 100 c HN 0.612 nan 8.230 nan 0.000 0.472 101 L N 1.458 122.580 121.223 -0.169 0.000 2.470 101 L HA 0.389 4.729 4.340 -0.000 0.000 0.253 101 L C -2.469 174.378 176.870 -0.039 0.000 1.163 101 L CA -1.547 53.261 54.840 -0.054 0.000 0.932 101 L CB 1.433 43.505 42.059 0.020 0.000 1.213 101 L HN 0.095 nan 8.230 nan 0.000 0.485 102 P HA 0.009 nan 4.420 nan 0.000 0.274 102 P C -0.872 176.493 177.300 0.108 0.000 1.237 102 P CA -0.199 62.899 63.100 -0.003 0.000 0.793 102 P CB 0.484 32.135 31.700 -0.082 0.000 0.977 103 Y N 1.227 121.541 120.300 0.025 0.000 2.411 103 Y HA 0.143 4.692 4.550 -0.000 0.000 0.333 103 Y C 1.496 177.527 175.900 0.218 0.000 1.186 103 Y CA 0.805 58.961 58.100 0.093 0.000 1.381 103 Y CB 0.319 38.860 38.460 0.136 0.000 1.273 103 Y HN 0.378 nan 8.280 nan 0.000 0.546 104 T N 2.855 117.303 114.554 -0.177 0.000 3.085 104 T HA 0.384 4.733 4.350 -0.000 0.000 0.264 104 T C -0.011 174.569 174.700 -0.201 0.000 1.019 104 T CA -0.068 62.023 62.100 -0.016 0.000 0.910 104 T CB -0.666 68.167 68.868 -0.059 0.000 1.059 104 T HN 0.389 nan 8.240 nan 0.000 0.542 105 I N 3.518 123.664 120.570 -0.707 0.000 2.389 105 I HA 0.423 4.592 4.170 -0.000 0.000 0.288 105 I C -2.490 173.191 176.117 -0.726 0.000 0.999 105 I CA -2.879 58.011 61.300 -0.683 0.000 1.129 105 I CB 2.398 39.984 38.000 -0.689 0.000 1.288 105 I HN -0.048 nan 8.210 nan 0.000 0.444 106 P HA 0.306 nan 4.420 nan 0.000 0.276 106 P C -2.640 174.409 177.300 -0.418 0.000 1.244 106 P CA -1.801 60.674 63.100 -1.042 0.000 0.801 106 P CB -0.145 31.130 31.700 -0.708 0.000 1.006 107 P HA 0.053 nan 4.420 nan 0.000 0.268 107 P C -0.355 176.864 177.300 -0.135 0.000 1.208 107 P CA 0.241 63.285 63.100 -0.093 0.000 0.777 107 P CB 0.151 31.846 31.700 -0.008 0.000 0.875 108 c N -0.665 117.837 118.600 -0.163 0.000 3.321 108 c HA 0.505 5.075 4.570 -0.000 0.000 0.329 108 c C -0.959 172.925 174.090 -0.343 0.000 1.394 108 c CA -0.959 55.211 56.329 -0.264 0.000 1.291 108 c CB 1.437 43.744 42.510 -0.338 0.000 1.606 108 c HN 0.396 nan 8.230 nan 0.000 0.463 109 E N 1.118 121.125 120.200 -0.322 0.000 2.194 109 E HA 0.274 4.623 4.350 -0.000 0.000 0.284 109 E C -0.575 175.757 176.600 -0.446 0.000 1.035 109 E CA 0.102 56.348 56.400 -0.256 0.000 0.836 109 E CB 0.429 30.038 29.700 -0.150 0.000 1.070 109 E HN 0.655 nan 8.360 nan 0.000 0.401 110 H N 3.654 122.569 119.070 -0.259 0.000 2.746 110 H HA 0.112 4.668 4.556 -0.000 0.000 0.269 110 H C 0.012 175.137 175.328 -0.339 0.000 1.248 110 H CA -0.305 55.417 56.048 -0.544 0.000 1.258 110 H CB 0.057 29.425 29.762 -0.658 0.000 1.441 110 H HN 0.580 nan 8.280 nan 0.000 0.508 111 H N -0.215 118.786 119.070 -0.115 0.000 2.861 111 H HA -0.159 4.397 4.556 -0.000 0.000 0.289 111 H C 0.093 175.475 175.328 0.090 0.000 1.176 111 H CA 0.984 57.034 56.048 0.003 0.000 1.146 111 H CB -1.900 27.901 29.762 0.064 0.000 1.330 111 H HN 0.405 nan 8.280 nan 0.000 0.379 112 V N -2.964 116.987 119.914 0.061 0.000 3.159 112 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 112 V C 0.149 176.240 176.094 -0.005 0.000 1.190 112 V CA -1.342 60.993 62.300 0.057 0.000 1.037 112 V CB 2.765 34.647 31.823 0.098 0.000 1.060 112 V HN 0.099 nan 8.190 nan 0.000 0.437 113 N N 0.897 119.595 118.700 -0.004 0.000 2.473 113 N HA 0.833 5.573 4.740 -0.000 0.000 0.291 113 N C 0.075 175.578 175.510 -0.011 0.000 1.083 113 N CA 0.459 53.498 53.050 -0.018 0.000 0.951 113 N CB 2.027 40.505 38.487 -0.016 0.000 1.164 113 N HN 1.346 nan 8.380 nan 0.000 0.480 114 G N -0.824 107.964 108.800 -0.020 0.000 2.428 114 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 114 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 114 G C -0.128 174.762 174.900 -0.017 0.000 1.260 114 G CA 0.057 45.151 45.100 -0.011 0.000 0.853 114 G HN 0.463 nan 8.290 nan 0.000 0.480 115 A N -0.661 122.154 122.820 -0.009 0.000 2.016 115 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 115 A C 1.401 178.973 177.584 -0.019 0.000 1.162 115 A CA 0.721 52.752 52.037 -0.010 0.000 0.662 115 A CB -0.250 18.750 19.000 0.001 0.000 0.812 115 A HN 0.510 nan 8.150 nan 0.000 0.450 116 R N 0.846 121.330 120.500 -0.026 0.000 2.539 116 R HA 0.309 4.649 4.340 -0.000 0.000 0.275 116 R C -2.482 173.773 176.300 -0.074 0.000 1.077 116 R CA -1.958 54.116 56.100 -0.044 0.000 1.097 116 R CB -0.154 30.118 30.300 -0.047 0.000 1.018 116 R HN 0.171 nan 8.270 nan 0.000 0.483 117 P HA -0.027 nan 4.420 nan 0.000 0.264 117 P C -2.437 174.773 177.300 -0.151 0.000 1.179 117 P CA -0.921 62.118 63.100 -0.102 0.000 0.763 117 P CB -0.286 31.355 31.700 -0.097 0.000 0.806 118 P HA -0.068 nan 4.420 nan 0.000 0.264 118 P C 0.054 177.195 177.300 -0.264 0.000 1.179 118 P CA 0.376 63.350 63.100 -0.209 0.000 0.763 118 P CB 0.172 31.772 31.700 -0.167 0.000 0.806 119 c N 2.308 120.675 118.600 -0.388 0.000 2.657 119 c HA 0.214 4.784 4.570 -0.000 0.000 0.404 119 c C 1.973 175.882 174.090 -0.301 0.000 1.291 119 c CA 0.720 56.796 56.329 -0.421 0.000 2.218 119 c CB -0.160 41.937 42.510 -0.687 0.000 2.687 119 c HN 0.701 nan 8.230 nan 0.000 0.634 120 T N -1.618 112.797 114.554 -0.231 0.000 3.040 120 T HA 0.389 4.739 4.350 -0.000 0.000 0.266 120 T C 1.268 175.890 174.700 -0.130 0.000 1.005 120 T CA 1.020 63.023 62.100 -0.162 0.000 0.906 120 T CB 0.062 68.854 68.868 -0.126 0.000 1.082 120 T HN 1.514 nan 8.240 nan 0.000 0.531 121 G N 1.740 110.455 108.800 -0.141 0.000 4.825 121 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.224 121 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.224 121 G C 0.391 175.258 174.900 -0.055 0.000 1.356 121 G CA 0.758 45.803 45.100 -0.093 0.000 0.966 121 G HN 1.319 nan 8.290 nan 0.000 0.690 122 E N 1.398 121.568 120.200 -0.051 0.000 2.328 122 E HA 0.543 4.892 4.350 -0.000 0.000 0.265 122 E C 0.480 177.055 176.600 -0.043 0.000 1.057 122 E CA 0.629 57.008 56.400 -0.035 0.000 0.916 122 E CB 0.436 nan 29.700 nan 0.000 0.993 122 E HN 2.139 nan 8.360 nan 0.000 0.446 123 G N 2.908 111.691 108.800 -0.029 0.000 2.733 123 G HA2 0.464 4.424 3.960 -0.000 0.000 0.289 123 G HA3 0.464 4.424 3.960 -0.000 0.000 0.289 123 G C -0.416 174.473 174.900 -0.018 0.000 1.473 123 G CA -0.183 44.895 45.100 -0.035 0.000 1.123 123 G HN 0.796 nan 8.290 nan 0.000 0.544 124 D N 1.289 121.675 120.400 -0.023 0.000 2.515 124 D HA -0.019 4.621 4.640 -0.000 0.000 0.230 124 D C -0.277 176.020 176.300 -0.005 0.000 1.181 124 D CA 0.381 54.373 54.000 -0.013 0.000 0.875 124 D CB 0.690 41.478 40.800 -0.020 0.000 1.213 124 D HN 0.112 nan 8.370 nan 0.000 0.478 125 T N 3.078 117.639 114.554 0.012 0.000 2.727 125 T HA 0.290 4.639 4.350 -0.000 0.000 0.298 125 T C -2.111 172.593 174.700 0.007 0.000 0.942 125 T CA -1.109 61.006 62.100 0.025 0.000 0.997 125 T CB 0.964 69.863 68.868 0.051 0.000 0.917 125 T HN 0.334 nan 8.240 nan 0.000 0.487 126 P HA -0.029 nan 4.420 nan 0.000 0.263 126 P C 0.131 177.432 177.300 0.001 0.000 1.162 126 P CA 0.169 63.261 63.100 -0.014 0.000 0.758 126 P CB 0.426 32.110 31.700 -0.028 0.000 0.773 127 K N 1.396 121.794 120.400 -0.003 0.000 2.336 127 K HA 0.089 4.409 4.320 -0.000 0.000 0.262 127 K C 0.340 176.940 176.600 -0.000 0.000 0.992 127 K CA -0.266 56.021 56.287 -0.001 0.000 0.927 127 K CB 0.238 32.734 32.500 -0.006 0.000 0.956 127 K HN 0.472 nan 8.250 nan 0.000 0.495 128 c N 3.017 121.618 118.600 0.002 0.000 2.555 128 c HA 0.182 4.752 4.570 -0.000 0.000 0.385 128 c C -0.261 173.807 174.090 -0.036 0.000 1.296 128 c CA -0.344 55.985 56.329 0.001 0.000 1.757 128 c CB -1.583 40.938 42.510 0.019 0.000 2.445 128 c HN 0.724 nan 8.230 nan 0.000 0.571 129 N N 3.701 122.367 118.700 -0.058 0.000 2.483 129 N HA 0.355 5.095 4.740 -0.000 0.000 0.267 129 N C -0.667 174.700 175.510 -0.237 0.000 0.998 129 N CA -0.299 52.687 53.050 -0.107 0.000 0.918 129 N CB 0.746 39.197 38.487 -0.060 0.000 1.215 129 N HN 0.613 nan 8.380 nan 0.000 0.500 130 K N 3.017 123.169 120.400 -0.413 0.000 3.006 130 K HA 0.294 4.613 4.320 -0.000 0.000 0.265 130 K C -0.502 175.668 176.600 -0.715 0.000 1.279 130 K CA 0.300 55.953 56.287 -1.056 0.000 1.229 130 K CB -0.051 31.886 32.500 -0.939 0.000 1.555 130 K HN 0.472 nan 8.250 nan 0.000 0.300 131 M N 0.606 120.024 119.600 -0.305 0.000 2.238 131 M HA 0.207 4.686 4.480 -0.000 0.000 0.278 131 M C -1.122 175.221 176.300 0.072 0.000 1.040 131 M CA -0.646 54.629 55.300 -0.042 0.000 0.969 131 M CB 1.627 34.203 32.600 -0.040 0.000 1.694 131 M HN 0.233 nan 8.290 nan 0.000 0.472 132 c N 2.767 121.457 118.600 0.149 0.000 2.662 132 c HA 0.145 4.715 4.570 -0.000 0.000 0.420 132 c C 0.623 174.775 174.090 0.104 0.000 1.314 132 c CA -0.483 55.914 56.329 0.114 0.000 1.963 132 c CB -0.592 42.035 42.510 0.195 0.000 2.686 132 c HN 0.830 nan 8.230 nan 0.000 0.609 133 E N 2.146 122.387 120.200 0.070 0.000 2.438 133 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 133 E C 0.087 176.766 176.600 0.132 0.000 1.103 133 E CA -0.328 56.124 56.400 0.087 0.000 0.959 133 E CB 0.468 30.214 29.700 0.077 0.000 0.958 133 E HN 0.768 nan 8.360 nan 0.000 0.447 134 A N 2.084 124.968 122.820 0.106 0.000 2.548 134 A HA 0.391 4.711 4.320 -0.000 0.000 0.247 134 A C 1.273 178.922 177.584 0.110 0.000 1.067 134 A CA 0.496 52.590 52.037 0.094 0.000 0.757 134 A CB -0.759 18.278 19.000 0.062 0.000 0.996 134 A HN 1.131 nan 8.150 nan 0.000 0.504 135 G N 0.985 109.846 108.800 0.101 0.000 2.376 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.208 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.208 135 G C 0.271 175.240 174.900 0.115 0.000 1.032 135 G CA 0.160 45.315 45.100 0.092 0.000 0.641 135 G HN 1.239 nan 8.290 nan 0.000 0.503 136 Y N 3.415 123.745 120.300 0.050 0.000 2.712 136 Y HA 0.343 4.892 4.550 -0.000 0.000 0.333 136 Y C 1.977 177.902 175.900 0.041 0.000 1.225 136 Y CA 0.933 59.063 58.100 0.050 0.000 1.499 136 Y CB 1.035 39.531 38.460 0.060 0.000 1.288 136 Y HN 0.277 nan 8.280 nan 0.000 0.575 137 S N 1.167 116.424 115.700 -0.739 0.000 2.383 137 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 137 S C 0.541 174.952 174.600 -0.315 0.000 1.026 137 S CA 1.253 59.187 58.200 -0.444 0.000 0.981 137 S CB -0.529 62.414 63.200 -0.427 0.000 0.818 137 S HN 0.714 nan 8.310 nan 0.000 0.472 138 T N 1.932 116.234 114.554 -0.420 0.000 2.952 138 T HA 0.608 4.958 4.350 -0.000 0.000 0.286 138 T C -0.027 174.786 174.700 0.188 0.000 1.024 138 T CA -0.809 61.266 62.100 -0.041 0.000 1.029 138 T CB 1.569 70.464 68.868 0.044 0.000 1.094 138 T HN 0.322 nan 8.240 nan 0.000 0.515 139 S N 0.367 116.161 115.700 0.156 0.000 2.601 139 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 139 S C 0.913 175.651 174.600 0.231 0.000 1.305 139 S CA -0.805 57.510 58.200 0.192 0.000 1.022 139 S CB 0.193 63.475 63.200 0.136 0.000 0.940 139 S HN 0.732 nan 8.310 nan 0.000 0.525 140 Y N 2.639 122.997 120.300 0.096 0.000 2.029 140 Y HA -0.308 4.242 4.550 -0.000 0.000 0.269 140 Y C 2.085 178.009 175.900 0.040 0.000 1.201 140 Y CA 2.436 60.570 58.100 0.056 0.000 1.115 140 Y CB -0.319 38.167 38.460 0.042 0.000 0.945 140 Y HN 0.596 nan 8.280 nan 0.000 0.497 141 K N 0.385 120.918 120.400 0.222 0.000 2.103 141 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 141 K C 1.849 178.440 176.600 -0.015 0.000 1.048 141 K CA 1.665 57.996 56.287 0.073 0.000 0.930 141 K CB -0.453 32.137 32.500 0.149 0.000 0.716 141 K HN 0.510 nan 8.250 nan 0.000 0.444 142 E N 0.461 120.674 120.200 0.021 0.000 2.107 142 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 142 E C 1.452 178.019 176.600 -0.056 0.000 0.982 142 E CA 0.890 57.292 56.400 0.003 0.000 0.809 142 E CB -0.217 29.507 29.700 0.039 0.000 0.756 142 E HN 0.268 nan 8.360 nan 0.000 0.459 143 D N 0.476 120.843 120.400 -0.055 0.000 2.363 143 D HA -0.048 4.591 4.640 -0.000 0.000 0.220 143 D C -0.059 176.041 176.300 -0.333 0.000 0.994 143 D CA 0.232 54.179 54.000 -0.089 0.000 0.890 143 D CB 0.208 41.040 40.800 0.054 0.000 0.906 143 D HN -0.166 nan 8.370 nan 0.000 0.530 144 K N 1.284 121.443 120.400 -0.401 0.000 2.511 144 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 144 K C -0.016 176.130 176.600 -0.756 0.000 1.008 144 K CA 0.392 56.346 56.287 -0.555 0.000 1.050 144 K CB 0.192 32.324 32.500 -0.614 0.000 0.889 144 K HN 0.378 nan 8.250 nan 0.000 0.484 145 H N 2.590 121.463 119.070 -0.329 0.000 2.457 145 H HA 0.249 4.805 4.556 -0.000 0.000 0.335 145 H C -0.467 174.608 175.328 -0.421 0.000 1.115 145 H CA -0.417 55.509 56.048 -0.203 0.000 1.219 145 H CB 0.822 30.596 29.762 0.020 0.000 1.471 145 H HN 0.425 nan 8.280 nan 0.000 0.491 146 Y N -0.182 120.016 120.300 -0.170 0.000 2.446 146 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 146 Y C 0.993 176.265 175.900 -1.047 0.000 1.055 146 Y CA -0.820 56.988 58.100 -0.486 0.000 1.101 146 Y CB 1.796 40.069 38.460 -0.311 0.000 1.221 146 Y HN 0.730 nan 8.280 nan 0.000 0.460 147 G N 0.855 108.829 108.800 -1.377 0.000 2.372 147 G HA2 0.109 4.069 3.960 -0.000 0.000 0.283 147 G HA3 0.109 4.069 3.960 -0.000 0.000 0.283 147 G C -0.358 174.270 174.900 -0.452 0.000 1.177 147 G CA -0.099 44.071 45.100 -1.550 0.000 0.842 147 G HN 0.758 nan 8.290 nan 0.000 0.503 148 Y N 1.947 121.996 120.300 -0.419 0.000 2.231 148 Y HA 0.147 4.697 4.550 -0.000 0.000 0.294 148 Y C 1.570 177.422 175.900 -0.079 0.000 1.120 148 Y CA 1.302 59.290 58.100 -0.187 0.000 1.141 148 Y CB 0.203 38.585 38.460 -0.129 0.000 1.022 148 Y HN 0.599 nan 8.280 nan 0.000 0.523 149 T N -1.155 113.290 114.554 -0.181 0.000 2.896 149 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 149 T C -0.742 174.003 174.700 0.074 0.000 1.108 149 T CA -0.390 61.637 62.100 -0.122 0.000 1.004 149 T CB 1.870 70.681 68.868 -0.096 0.000 1.159 149 T HN 0.238 nan 8.240 nan 0.000 0.499 150 S N 0.750 116.498 115.700 0.080 0.000 2.570 150 S HA 0.898 5.368 4.470 -0.000 0.000 0.286 150 S C -1.492 173.102 174.600 -0.010 0.000 1.099 150 S CA -0.995 57.202 58.200 -0.005 0.000 0.913 150 S CB 1.288 64.586 63.200 0.164 0.000 1.085 150 S HN 1.379 nan 8.310 nan 0.000 0.480 151 Y N -2.136 118.109 120.300 -0.093 0.000 2.604 151 Y HA 0.754 5.304 4.550 -0.000 0.000 0.331 151 Y C -0.799 175.008 175.900 -0.155 0.000 1.158 151 Y CA -1.210 56.829 58.100 -0.102 0.000 1.056 151 Y CB 0.429 38.837 38.460 -0.087 0.000 1.330 151 Y HN 0.595 nan 8.280 nan 0.000 0.457 152 S N 1.069 116.822 115.700 0.088 0.000 2.610 152 S HA 0.651 5.120 4.470 -0.000 0.000 0.273 152 S C -0.666 173.996 174.600 0.103 0.000 1.274 152 S CA -0.752 57.465 58.200 0.028 0.000 1.023 152 S CB 1.454 64.656 63.200 0.004 0.000 0.962 152 S HN 0.520 nan 8.310 nan 0.000 0.523 153 V N 2.698 122.641 119.914 0.048 0.000 2.417 153 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 153 V C 0.264 176.361 176.094 0.006 0.000 1.024 153 V CA -0.675 61.650 62.300 0.043 0.000 0.861 153 V CB 1.663 33.507 31.823 0.035 0.000 0.985 153 V HN 0.940 nan 8.190 nan 0.000 0.436 154 S N 2.658 118.358 115.700 0.001 0.000 2.568 154 S HA -0.002 4.467 4.470 -0.000 0.000 0.282 154 S C 0.431 175.033 174.600 0.002 0.000 1.338 154 S CA -0.171 58.027 58.200 -0.002 0.000 1.045 154 S CB 0.236 63.431 63.200 -0.008 0.000 0.873 154 S HN 0.892 nan 8.310 nan 0.000 0.516 155 D N 1.991 122.395 120.400 0.007 0.000 2.479 155 D HA 0.049 4.688 4.640 -0.000 0.000 0.253 155 D C -0.592 175.723 176.300 0.024 0.000 1.278 155 D CA 0.428 54.440 54.000 0.020 0.000 1.145 155 D CB -0.469 40.346 40.800 0.024 0.000 1.118 155 D HN 0.312 nan 8.370 nan 0.000 0.513 156 S N 2.885 118.601 115.700 0.027 0.000 2.775 156 S HA 0.110 4.580 4.470 -0.000 0.000 0.277 156 S C 0.865 175.491 174.600 0.044 0.000 1.156 156 S CA -0.767 57.447 58.200 0.023 0.000 1.081 156 S CB 1.151 64.350 63.200 -0.000 0.000 1.054 156 S HN 0.412 nan 8.310 nan 0.000 0.482 157 E N 3.217 123.455 120.200 0.063 0.000 2.095 157 E HA -0.242 4.108 4.350 -0.000 0.000 0.212 157 E C 0.981 177.578 176.600 -0.006 0.000 1.044 157 E CA 1.548 58.001 56.400 0.089 0.000 0.857 157 E CB 0.046 29.741 29.700 -0.009 0.000 0.764 157 E HN 0.489 nan 8.360 nan 0.000 0.462 158 K N 0.321 120.674 120.400 -0.078 0.000 2.211 158 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 158 K C 1.905 178.447 176.600 -0.096 0.000 1.050 158 K CA 0.759 56.964 56.287 -0.137 0.000 0.945 158 K CB -0.217 32.208 32.500 -0.125 0.000 0.732 158 K HN 0.310 nan 8.250 nan 0.000 0.451 159 E N 0.246 120.421 120.200 -0.042 0.000 2.158 159 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 159 E C 1.691 178.294 176.600 0.005 0.000 0.982 159 E CA 0.310 56.697 56.400 -0.022 0.000 0.823 159 E CB 0.243 29.933 29.700 -0.015 0.000 0.766 159 E HN 0.052 nan 8.360 nan 0.000 0.468 160 I N 0.571 121.161 120.570 0.033 0.000 2.233 160 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 160 I C 2.328 178.501 176.117 0.094 0.000 1.093 160 I CA 1.235 62.566 61.300 0.051 0.000 1.380 160 I CB -1.019 37.002 38.000 0.034 0.000 1.067 160 I HN 0.240 nan 8.210 nan 0.000 0.413 161 M N 0.605 120.221 119.600 0.027 0.000 2.213 161 M HA -0.139 4.340 4.480 -0.000 0.000 0.263 161 M C 2.313 178.585 176.300 -0.048 0.000 1.062 161 M CA 1.850 56.992 55.300 -0.264 0.000 1.105 161 M CB -0.417 31.585 32.600 -0.997 0.000 1.385 161 M HN 0.248 nan 8.290 nan 0.000 0.417 162 A N -0.311 122.495 122.820 -0.023 0.000 1.970 162 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 162 A C 1.942 179.626 177.584 0.166 0.000 1.170 162 A CA 1.549 53.618 52.037 0.054 0.000 0.645 162 A CB -0.373 18.623 19.000 -0.006 0.000 0.816 162 A HN 0.402 nan 8.150 nan 0.000 0.447 163 E N 0.748 121.035 120.200 0.143 0.000 2.028 163 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 163 E C 1.672 178.420 176.600 0.248 0.000 0.984 163 E CA 1.485 57.991 56.400 0.176 0.000 0.800 163 E CB -0.454 29.330 29.700 0.139 0.000 0.758 163 E HN 0.594 nan 8.360 nan 0.000 0.448 164 I N -0.034 120.705 120.570 0.282 0.000 2.099 164 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 164 I C 2.293 178.671 176.117 0.436 0.000 1.066 164 I CA 1.749 63.278 61.300 0.382 0.000 1.324 164 I CB -0.566 37.736 38.000 0.504 0.000 1.037 164 I HN 0.202 nan 8.210 nan 0.000 0.401 165 Y N 1.617 122.021 120.300 0.173 0.000 2.315 165 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 165 Y C 2.280 178.302 175.900 0.203 0.000 1.154 165 Y CA 1.700 59.733 58.100 -0.112 0.000 1.229 165 Y CB 0.003 38.362 38.460 -0.169 0.000 0.980 165 Y HN -0.002 nan 8.280 nan 0.000 0.540 166 K N -0.602 120.021 120.400 0.372 0.000 2.276 166 K HA 0.109 4.428 4.320 -0.000 0.000 0.198 166 K C 1.124 177.921 176.600 0.328 0.000 1.052 166 K CA 1.052 57.533 56.287 0.324 0.000 0.984 166 K CB 0.279 32.949 32.500 0.284 0.000 0.836 166 K HN 0.229 nan 8.250 nan 0.000 0.490 167 N N -1.056 117.830 118.700 0.310 0.000 2.067 167 N HA 0.154 4.893 4.740 -0.000 0.000 0.227 167 N C -0.381 175.225 175.510 0.160 0.000 1.348 167 N CA 0.693 53.920 53.050 0.295 0.000 0.879 167 N CB 2.048 40.741 38.487 0.344 0.000 1.109 167 N HN 0.191 nan 8.380 nan 0.000 0.501 168 G N 1.651 110.512 108.800 0.101 0.000 2.392 168 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.677 168 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.677 168 G C -3.186 171.813 174.900 0.164 0.000 1.334 168 G CA -1.108 43.972 45.100 -0.034 0.000 0.961 168 G HN -0.184 nan 8.290 nan 0.000 0.616 169 P HA 0.318 nan 4.420 nan 0.000 0.267 169 P C 0.577 177.963 177.300 0.143 0.000 1.195 169 P CA 0.307 63.516 63.100 0.183 0.000 0.773 169 P CB 0.634 32.426 31.700 0.152 0.000 0.837 170 V N -0.844 119.130 119.914 0.100 0.000 2.881 170 V HA 0.496 4.616 4.120 -0.000 0.000 0.316 170 V C -0.021 176.115 176.094 0.069 0.000 1.070 170 V CA -1.040 61.280 62.300 0.033 0.000 0.976 170 V CB 1.619 33.406 31.823 -0.060 0.000 1.038 170 V HN 0.443 nan 8.190 nan 0.000 0.446 171 E N 1.017 121.286 120.200 0.114 0.000 2.313 171 E HA 0.601 4.951 4.350 -0.000 0.000 0.276 171 E C 0.087 176.701 176.600 0.023 0.000 1.031 171 E CA 0.215 56.697 56.400 0.137 0.000 0.857 171 E CB 1.179 31.089 29.700 0.350 0.000 1.040 171 E HN 1.147 nan 8.360 nan 0.000 0.408 172 G N 1.584 110.404 108.800 0.033 0.000 2.949 172 G HA2 0.779 4.739 3.960 -0.000 0.000 0.285 172 G HA3 0.779 4.739 3.960 -0.000 0.000 0.285 172 G C -1.561 173.387 174.900 0.081 0.000 1.395 172 G CA -0.237 44.867 45.100 0.007 0.000 0.901 172 G HN 0.688 nan 8.290 nan 0.000 0.519 173 A N -1.117 121.761 122.820 0.096 0.000 2.606 173 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 173 A C -1.262 176.464 177.584 0.237 0.000 1.082 173 A CA -0.636 51.492 52.037 0.153 0.000 0.685 173 A CB 1.268 20.293 19.000 0.041 0.000 1.284 173 A HN 1.987 nan 8.150 nan 0.000 0.408 174 F N -1.316 118.584 119.950 -0.084 0.000 2.686 174 F HA 0.773 5.299 4.527 -0.000 0.000 0.311 174 F C -0.399 175.302 175.800 -0.165 0.000 1.128 174 F CA -0.785 57.166 58.000 -0.081 0.000 0.946 174 F CB 1.279 40.268 39.000 -0.017 0.000 1.336 174 F HN 0.409 nan 8.300 nan 0.000 0.457 175 T N 2.213 116.656 114.554 -0.184 0.000 2.817 175 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 175 T C -0.510 173.801 174.700 -0.649 0.000 0.964 175 T CA -0.390 61.455 62.100 -0.426 0.000 1.085 175 T CB 1.325 70.017 68.868 -0.293 0.000 0.921 175 T HN 0.506 nan 8.240 nan 0.000 0.502 176 V N 5.156 124.613 119.914 -0.762 0.000 2.350 176 V HA 0.416 4.536 4.120 -0.000 0.000 0.276 176 V C -0.408 175.295 176.094 -0.652 0.000 1.028 176 V CA -0.692 61.201 62.300 -0.678 0.000 0.860 176 V CB 0.135 31.643 31.823 -0.524 0.000 0.990 176 V HN 0.712 nan 8.190 nan 0.000 0.453 177 F N 2.257 122.159 119.950 -0.080 0.000 2.380 177 F HA 0.268 4.795 4.527 -0.000 0.000 0.321 177 F C 1.826 177.718 175.800 0.154 0.000 1.103 177 F CA -0.023 57.986 58.000 0.015 0.000 1.067 177 F CB 1.377 40.330 39.000 -0.078 0.000 1.265 177 F HN 0.543 nan 8.300 nan 0.000 0.517 178 S N -0.657 115.236 115.700 0.322 0.000 2.507 178 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 178 S C 1.201 175.969 174.600 0.280 0.000 0.988 178 S CA 1.151 59.491 58.200 0.233 0.000 0.944 178 S CB -0.665 62.643 63.200 0.180 0.000 0.762 178 S HN 0.759 nan 8.310 nan 0.000 0.526 179 D N 0.319 120.969 120.400 0.416 0.000 2.348 179 D HA -0.041 4.598 4.640 -0.000 0.000 0.211 179 D C 1.416 177.977 176.300 0.433 0.000 0.998 179 D CA -0.048 54.196 54.000 0.407 0.000 0.873 179 D CB -0.681 40.392 40.800 0.454 0.000 0.925 179 D HN 0.518 nan 8.370 nan 0.000 0.524 180 F N 1.735 121.825 119.950 0.233 0.000 2.293 180 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 180 F C 1.964 177.864 175.800 0.167 0.000 1.089 180 F CA 0.596 58.550 58.000 -0.076 0.000 1.377 180 F CB -0.168 38.646 39.000 -0.310 0.000 1.051 180 F HN -0.178 nan 8.300 nan 0.000 0.511 181 L N 0.227 121.533 121.223 0.139 0.000 2.137 181 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 181 L C 1.791 178.816 176.870 0.257 0.000 1.085 181 L CA 1.899 56.829 54.840 0.150 0.000 0.760 181 L CB -1.434 40.579 42.059 -0.076 0.000 0.893 181 L HN 0.393 nan 8.230 nan 0.000 0.434 182 T N -4.717 109.911 114.554 0.123 0.000 3.258 182 T HA 0.073 4.423 4.350 -0.000 0.000 0.263 182 T C -0.035 174.648 174.700 -0.029 0.000 0.983 182 T CA -0.536 61.601 62.100 0.062 0.000 0.907 182 T CB -0.563 68.346 68.868 0.068 0.000 1.096 182 T HN 0.145 nan 8.240 nan 0.000 0.556 183 Y N 2.293 122.457 120.300 -0.227 0.000 2.526 183 Y HA 0.323 4.873 4.550 -0.000 0.000 0.330 183 Y C 0.995 176.657 175.900 -0.395 0.000 1.156 183 Y CA -0.007 57.935 58.100 -0.263 0.000 1.419 183 Y CB 0.830 39.081 38.460 -0.348 0.000 1.250 183 Y HN 0.038 nan 8.280 nan 0.000 0.540 184 K N 3.059 122.913 120.400 -0.909 0.000 2.325 184 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 184 K C -0.093 175.941 176.600 -0.944 0.000 1.128 184 K CA 0.709 56.530 56.287 -0.777 0.000 0.931 184 K CB 0.540 32.794 32.500 -0.410 0.000 1.125 184 K HN 0.612 nan 8.250 nan 0.000 0.487 185 S N -0.849 114.254 115.700 -0.995 0.000 2.625 185 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 185 S C -0.088 174.356 174.600 -0.259 0.000 1.161 185 S CA 0.058 57.946 58.200 -0.520 0.000 0.820 185 S CB 1.725 64.778 63.200 -0.245 0.000 1.137 185 S HN 0.500 nan 8.310 nan 0.000 0.470 186 G N 0.019 108.820 108.800 0.002 0.000 2.681 186 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 186 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 186 G C -0.805 174.230 174.900 0.225 0.000 1.353 186 G CA -0.391 44.752 45.100 0.071 0.000 0.872 186 G HN 1.722 nan 8.290 nan 0.000 0.557 187 V N 0.892 120.909 119.914 0.171 0.000 2.385 187 V HA 0.389 4.509 4.120 -0.000 0.000 0.269 187 V C 0.391 176.661 176.094 0.294 0.000 1.043 187 V CA -0.367 62.062 62.300 0.215 0.000 0.906 187 V CB 1.048 32.965 31.823 0.157 0.000 0.995 187 V HN 0.809 nan 8.190 nan 0.000 0.467 188 Y N 5.873 126.347 120.300 0.290 0.000 2.713 188 Y HA 0.184 4.734 4.550 -0.000 0.000 0.341 188 Y C 0.446 176.428 175.900 0.135 0.000 1.167 188 Y CA 0.160 58.429 58.100 0.283 0.000 1.503 188 Y CB 0.110 38.757 38.460 0.310 0.000 1.199 188 Y HN 0.585 nan 8.280 nan 0.000 0.525 189 K N 5.988 126.031 120.400 -0.594 0.000 2.413 189 K HA 0.148 4.468 4.320 -0.000 0.000 0.257 189 K C -1.173 175.026 176.600 -0.668 0.000 0.946 189 K CA -0.973 54.862 56.287 -0.753 0.000 0.823 189 K CB 0.505 32.771 32.500 -0.390 0.000 1.109 189 K HN 0.827 nan 8.250 nan 0.000 0.427 190 H N 2.890 121.689 119.070 -0.452 0.000 3.034 190 H HA -0.023 4.533 4.556 -0.000 0.000 0.324 190 H C -0.124 175.190 175.328 -0.023 0.000 1.015 190 H CA 1.378 57.398 56.048 -0.047 0.000 1.429 190 H CB 0.717 30.571 29.762 0.153 0.000 1.429 190 H HN 0.802 nan 8.280 nan 0.000 0.585 191 E N 3.077 122.952 120.200 -0.542 0.000 3.208 191 E HA 0.411 4.761 4.350 -0.000 0.000 0.217 191 E C 0.075 176.352 176.600 -0.538 0.000 1.211 191 E CA -0.106 56.004 56.400 -0.482 0.000 1.104 191 E CB 0.292 29.893 29.700 -0.165 0.000 2.792 191 E HN 0.664 nan 8.360 nan 0.000 0.552 192 A N 0.639 123.353 122.820 -0.176 0.000 2.296 192 A HA 0.625 4.945 4.320 -0.000 0.000 0.264 192 A C 0.399 178.091 177.584 0.180 0.000 1.097 192 A CA 0.547 52.569 52.037 -0.026 0.000 0.811 192 A CB 0.104 19.134 19.000 0.049 0.000 1.072 192 A HN 0.484 nan 8.150 nan 0.000 0.495 193 G N -0.048 108.895 108.800 0.239 0.000 2.674 193 G HA2 0.224 4.184 3.960 -0.000 0.000 0.686 193 G HA3 0.224 4.184 3.960 -0.000 0.000 0.686 193 G C -0.854 174.309 174.900 0.437 0.000 1.195 193 G CA 0.043 45.348 45.100 0.342 0.000 0.776 193 G HN 1.012 nan 8.290 nan 0.000 0.654 194 D N -1.583 119.025 120.400 0.346 0.000 2.478 194 D HA 0.611 5.250 4.640 -0.000 0.000 0.274 194 D C 0.265 176.763 176.300 0.329 0.000 1.234 194 D CA 0.214 54.425 54.000 0.351 0.000 1.069 194 D CB 1.699 42.611 40.800 0.188 0.000 1.113 194 D HN 0.754 nan 8.370 nan 0.000 0.571 195 V N 1.484 121.470 119.914 0.120 0.000 2.435 195 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 195 V C 0.033 176.024 176.094 -0.172 0.000 1.030 195 V CA -0.310 61.846 62.300 -0.240 0.000 0.881 195 V CB 1.284 32.995 31.823 -0.187 0.000 0.983 195 V HN 0.550 nan 8.190 nan 0.000 0.445 196 M N 5.309 124.758 119.600 -0.252 0.000 2.504 196 M HA 0.487 4.966 4.480 -0.000 0.000 0.370 196 M C 0.688 176.932 176.300 -0.093 0.000 1.110 196 M CA 0.301 55.533 55.300 -0.114 0.000 0.938 196 M CB 0.434 32.995 32.600 -0.064 0.000 1.460 196 M HN 0.910 nan 8.290 nan 0.000 0.535 197 G N 0.849 109.514 108.800 -0.225 0.000 2.728 197 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.294 197 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.294 197 G C -0.361 174.268 174.900 -0.451 0.000 1.342 197 G CA -0.646 44.299 45.100 -0.258 0.000 0.866 197 G HN 0.618 nan 8.290 nan 0.000 0.534 198 G N -0.791 107.664 108.800 -0.576 0.000 2.400 198 G HA2 0.637 4.596 3.960 -0.000 0.000 0.301 198 G HA3 0.637 4.596 3.960 -0.000 0.000 0.301 198 G C -0.743 173.444 174.900 -1.188 0.000 1.154 198 G CA -0.235 44.478 45.100 -0.646 0.000 0.852 198 G HN 0.852 nan 8.290 nan 0.000 0.511 199 H N -0.240 118.584 119.070 -0.411 0.000 2.947 199 H HA 0.508 5.064 4.556 -0.000 0.000 0.354 199 H C -0.223 175.009 175.328 -0.159 0.000 1.085 199 H CA -0.458 55.390 56.048 -0.334 0.000 1.253 199 H CB 1.825 31.268 29.762 -0.531 0.000 1.757 199 H HN 0.766 nan 8.280 nan 0.000 0.523 200 A N 3.307 126.164 122.820 0.062 0.000 2.327 200 A HA 0.635 4.955 4.320 -0.000 0.000 0.283 200 A C -0.011 177.647 177.584 0.123 0.000 1.127 200 A CA -0.177 51.932 52.037 0.120 0.000 0.810 200 A CB -0.104 18.992 19.000 0.160 0.000 1.066 200 A HN 0.516 nan 8.150 nan 0.000 0.492 201 I N -1.312 119.341 120.570 0.139 0.000 3.354 201 I HA 0.720 4.890 4.170 -0.000 0.000 0.316 201 I C -0.323 175.837 176.117 0.072 0.000 1.182 201 I CA -1.169 60.195 61.300 0.107 0.000 0.942 201 I CB 1.629 39.737 38.000 0.180 0.000 1.299 201 I HN 0.647 nan 8.210 nan 0.000 0.473 202 R N 1.633 122.159 120.500 0.045 0.000 2.437 202 R HA 0.750 5.090 4.340 -0.000 0.000 0.310 202 R C -1.615 174.704 176.300 0.032 0.000 0.955 202 R CA -0.535 55.596 56.100 0.051 0.000 0.851 202 R CB 1.031 31.366 30.300 0.058 0.000 1.161 202 R HN 0.768 nan 8.270 nan 0.000 0.446 203 I N 7.450 128.030 120.570 0.017 0.000 2.331 203 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 203 I C 0.791 176.989 176.117 0.135 0.000 0.998 203 I CA -0.504 60.803 61.300 0.011 0.000 1.267 203 I CB 1.599 39.503 38.000 -0.159 0.000 1.386 203 I HN 0.713 nan 8.210 nan 0.000 0.476 204 L N 3.242 124.593 121.223 0.212 0.000 3.086 204 L HA 0.757 5.097 4.340 -0.000 0.000 0.274 204 L C 0.387 177.461 176.870 0.341 0.000 1.184 204 L CA -0.243 54.757 54.840 0.268 0.000 1.002 204 L CB 0.584 42.775 42.059 0.220 0.000 1.383 204 L HN 0.662 nan 8.230 nan 0.000 0.582 205 G N -0.373 108.680 108.800 0.423 0.000 2.341 205 G HA2 0.439 4.399 3.960 -0.000 0.000 0.299 205 G HA3 0.439 4.399 3.960 -0.000 0.000 0.299 205 G C -2.601 172.699 174.900 0.667 0.000 1.274 205 G CA -0.116 45.267 45.100 0.471 0.000 0.853 205 G HN 0.371 nan 8.290 nan 0.000 0.493 206 W N -1.369 120.084 121.300 0.255 0.000 3.066 206 W HA 0.869 5.529 4.660 -0.000 0.000 0.330 206 W C -0.024 176.324 176.519 -0.285 0.000 1.253 206 W CA -0.754 56.530 57.345 -0.101 0.000 1.187 206 W CB 1.083 30.383 29.460 -0.266 0.000 1.434 206 W HN 1.687 nan 8.180 nan 0.000 0.572 207 G N 0.490 108.972 108.800 -0.530 0.000 2.428 207 G HA2 0.544 4.504 3.960 -0.000 0.000 0.304 207 G HA3 0.544 4.504 3.960 -0.000 0.000 0.304 207 G C -2.362 172.238 174.900 -0.499 0.000 1.303 207 G CA -1.053 43.809 45.100 -0.396 0.000 0.825 207 G HN 0.666 nan 8.290 nan 0.000 0.484 208 I N 0.901 121.419 120.570 -0.087 0.000 2.418 208 I HA 0.434 4.603 4.170 -0.000 0.000 0.287 208 I C -0.622 175.619 176.117 0.207 0.000 1.008 208 I CA -0.602 60.718 61.300 0.034 0.000 1.104 208 I CB 1.397 39.405 38.000 0.013 0.000 1.264 208 I HN 0.768 nan 8.210 nan 0.000 0.438 209 E N 6.340 126.711 120.200 0.285 0.000 2.149 209 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 209 E C -0.388 176.282 176.600 0.116 0.000 0.888 209 E CA -0.270 56.257 56.400 0.213 0.000 0.742 209 E CB 0.338 30.166 29.700 0.214 0.000 1.164 209 E HN 0.624 nan 8.360 nan 0.000 0.422 210 N N 3.666 122.411 118.700 0.075 0.000 2.754 210 N HA -0.271 4.469 4.740 -0.000 0.000 0.248 210 N C 0.753 176.288 175.510 0.040 0.000 1.093 210 N CA 0.536 53.614 53.050 0.047 0.000 0.699 210 N CB -0.946 37.564 38.487 0.039 0.000 1.016 210 N HN 0.922 nan 8.380 nan 0.000 0.552 211 G N -1.880 106.945 108.800 0.042 0.000 2.363 211 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.238 211 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.238 211 G C 0.196 175.112 174.900 0.027 0.000 1.062 211 G CA 0.131 45.247 45.100 0.026 0.000 0.629 211 G HN 0.542 nan 8.290 nan 0.000 0.514 212 V N 3.688 123.631 119.914 0.049 0.000 2.434 212 V HA 0.327 4.447 4.120 -0.000 0.000 0.281 212 V C -1.449 174.692 176.094 0.080 0.000 1.005 212 V CA -0.453 61.882 62.300 0.058 0.000 1.089 212 V CB 0.453 32.323 31.823 0.078 0.000 0.978 212 V HN 0.288 nan 8.190 nan 0.000 0.474 213 P HA 0.311 nan 4.420 nan 0.000 0.271 213 P C -1.019 176.228 177.300 -0.089 0.000 1.216 213 P CA 0.138 63.169 63.100 -0.115 0.000 0.771 213 P CB 0.344 31.936 31.700 -0.180 0.000 0.864 214 Y N -0.264 119.985 120.300 -0.085 0.000 2.677 214 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 214 Y C -1.789 174.096 175.900 -0.024 0.000 1.154 214 Y CA -1.759 56.320 58.100 -0.035 0.000 1.070 214 Y CB 0.770 39.279 38.460 0.082 0.000 1.294 214 Y HN 0.307 nan 8.280 nan 0.000 0.475 215 W N 2.379 123.856 121.300 0.294 0.000 2.573 215 W HA 0.614 5.274 4.660 -0.000 0.000 0.326 215 W C -1.146 175.580 176.519 0.345 0.000 1.049 215 W CA -0.965 56.521 57.345 0.235 0.000 1.220 215 W CB 2.073 31.613 29.460 0.134 0.000 1.373 215 W HN 0.577 nan 8.180 nan 0.000 0.507 216 L N 4.968 126.533 121.223 0.571 0.000 2.278 216 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 216 L C -0.785 176.172 176.870 0.145 0.000 1.072 216 L CA -0.221 54.821 54.840 0.337 0.000 0.819 216 L CB 0.336 42.565 42.059 0.283 0.000 1.176 216 L HN 0.195 nan 8.230 nan 0.000 0.435 217 V N 4.878 124.737 119.914 -0.092 0.000 2.588 217 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 217 V C 0.141 176.163 176.094 -0.119 0.000 1.042 217 V CA -0.648 61.462 62.300 -0.316 0.000 0.877 217 V CB 1.513 32.714 31.823 -1.037 0.000 0.996 217 V HN 0.921 nan 8.190 nan 0.000 0.425 218 A N 3.615 126.458 122.820 0.038 0.000 2.279 218 A HA 0.528 4.848 4.320 -0.000 0.000 0.306 218 A C 0.153 177.726 177.584 -0.019 0.000 1.300 218 A CA -0.218 51.804 52.037 -0.024 0.000 0.925 218 A CB -0.111 18.866 19.000 -0.038 0.000 1.152 218 A HN 0.759 nan 8.150 nan 0.000 0.544 219 N N 1.125 119.857 118.700 0.054 0.000 2.424 219 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 219 N C 0.725 176.098 175.510 -0.228 0.000 1.250 219 N CA 0.447 53.421 53.050 -0.126 0.000 0.946 219 N CB 0.956 39.240 38.487 -0.340 0.000 1.175 219 N HN 0.562 nan 8.380 nan 0.000 0.477 220 S N 0.362 115.836 115.700 -0.376 0.000 2.526 220 S HA 0.223 4.693 4.470 -0.000 0.000 0.245 220 S C -0.211 174.222 174.600 -0.279 0.000 1.103 220 S CA -0.665 57.360 58.200 -0.291 0.000 1.095 220 S CB -0.477 62.544 63.200 -0.300 0.000 0.826 220 S HN 0.522 nan 8.310 nan 0.000 0.468 221 W N 2.556 123.577 121.300 -0.465 0.000 2.764 221 W HA 0.511 5.171 4.660 -0.000 0.000 0.427 221 W C 0.593 177.011 176.519 -0.168 0.000 0.896 221 W CA -1.656 55.265 57.345 -0.706 0.000 2.307 221 W CB -1.408 27.570 29.460 -0.803 0.000 1.192 221 W HN 0.400 nan 8.180 nan 0.000 0.731 222 N N -0.201 118.562 118.700 0.106 0.000 6.259 222 N HA -0.240 4.500 4.740 -0.000 0.000 0.399 222 N C 0.742 176.365 175.510 0.189 0.000 1.019 222 N CA 1.412 54.549 53.050 0.145 0.000 2.057 222 N CB -0.642 37.956 38.487 0.186 0.000 0.704 222 N HN 0.115 nan 8.380 nan 0.000 0.552 223 A N 0.190 123.094 122.820 0.140 0.000 2.251 223 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 223 A C 1.254 178.924 177.584 0.143 0.000 1.187 223 A CA 1.407 53.520 52.037 0.127 0.000 0.823 223 A CB -0.153 18.901 19.000 0.089 0.000 0.846 223 A HN 0.684 nan 8.150 nan 0.000 0.486 224 D N -2.127 118.370 120.400 0.161 0.000 2.350 224 D HA -0.048 4.592 4.640 -0.000 0.000 0.213 224 D C 0.494 176.880 176.300 0.143 0.000 1.031 224 D CA -0.334 53.739 54.000 0.123 0.000 0.861 224 D CB -0.394 40.463 40.800 0.095 0.000 0.926 224 D HN 0.525 nan 8.370 nan 0.000 0.520 225 W N 2.421 123.800 121.300 0.131 0.000 2.272 225 W HA 0.428 5.088 4.660 -0.000 0.000 0.318 225 W C 1.042 177.667 176.519 0.178 0.000 1.255 225 W CA 1.326 58.777 57.345 0.177 0.000 1.200 225 W CB 0.781 30.421 29.460 0.300 0.000 1.170 225 W HN 0.301 nan 8.180 nan 0.000 0.549 226 G N 4.314 112.379 108.800 -1.226 0.000 2.564 226 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.273 226 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.273 226 G C -0.556 174.160 174.900 -0.306 0.000 1.242 226 G CA 0.338 44.808 45.100 -1.049 0.000 0.951 226 G HN 0.798 nan 8.290 nan 0.000 0.564 227 D N 2.153 122.552 120.400 -0.002 0.000 2.483 227 D HA 0.334 4.974 4.640 -0.000 0.000 0.220 227 D C 1.087 177.511 176.300 0.206 0.000 1.173 227 D CA 0.453 54.510 54.000 0.095 0.000 0.964 227 D CB -1.039 39.879 40.800 0.197 0.000 1.046 227 D HN 0.504 nan 8.370 nan 0.000 0.517 228 N N 3.164 121.944 118.700 0.133 0.000 2.716 228 N HA -0.242 4.497 4.740 -0.000 0.000 0.250 228 N C 1.107 176.738 175.510 0.201 0.000 1.033 228 N CA 1.194 54.351 53.050 0.179 0.000 0.727 228 N CB -1.191 37.432 38.487 0.226 0.000 0.950 228 N HN 0.746 nan 8.380 nan 0.000 0.541 229 G N -1.953 106.978 108.800 0.218 0.000 2.253 229 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 229 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 229 G C 0.095 175.136 174.900 0.235 0.000 0.998 229 G CA 0.418 45.668 45.100 0.250 0.000 0.621 229 G HN 0.391 nan 8.290 nan 0.000 0.524 230 F N 0.781 120.927 119.950 0.326 0.000 2.378 230 F HA 0.722 5.249 4.527 -0.000 0.000 0.325 230 F C 0.590 176.631 175.800 0.402 0.000 1.097 230 F CA -0.429 57.734 58.000 0.272 0.000 1.079 230 F CB 0.978 40.058 39.000 0.133 0.000 1.240 230 F HN 0.234 nan 8.300 nan 0.000 0.519 231 F N -1.022 119.152 119.950 0.373 0.000 2.599 231 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 231 F C -1.565 174.273 175.800 0.063 0.000 1.076 231 F CA -1.565 56.459 58.000 0.039 0.000 0.937 231 F CB 1.312 40.085 39.000 -0.379 0.000 1.282 231 F HN 0.233 nan 8.300 nan 0.000 0.460 232 K N 3.658 124.088 120.400 0.049 0.000 2.211 232 K HA 0.629 4.948 4.320 -0.000 0.000 0.275 232 K C -1.276 175.507 176.600 0.306 0.000 1.024 232 K CA -0.570 55.755 56.287 0.064 0.000 0.887 232 K CB 2.329 34.603 32.500 -0.376 0.000 1.084 232 K HN 0.815 nan 8.250 nan 0.000 0.463 233 I N 3.804 124.620 120.570 0.409 0.000 2.509 233 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 233 I C -0.623 175.739 176.117 0.409 0.000 1.020 233 I CA -1.516 60.069 61.300 0.475 0.000 1.088 233 I CB 1.308 39.619 38.000 0.518 0.000 1.267 233 I HN 0.527 nan 8.210 nan 0.000 0.430 234 L N 7.544 128.909 121.223 0.237 0.000 2.693 234 L HA -0.038 4.302 4.340 -0.000 0.000 0.292 234 L C -0.099 176.873 176.870 0.170 0.000 1.243 234 L CA 1.226 56.139 54.840 0.122 0.000 0.903 234 L CB -0.036 41.958 42.059 -0.108 0.000 1.160 234 L HN 0.685 nan 8.230 nan 0.000 0.496 235 R N 3.574 124.056 120.500 -0.029 0.000 2.532 235 R HA 0.603 4.943 4.340 -0.000 0.000 0.295 235 R C 0.763 176.994 176.300 -0.116 0.000 0.968 235 R CA 0.186 56.135 56.100 -0.252 0.000 0.916 235 R CB 1.117 30.895 30.300 -0.869 0.000 1.124 235 R HN 0.952 nan 8.270 nan 0.000 0.463 236 G N 2.290 111.085 108.800 -0.009 0.000 2.176 236 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.232 236 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.232 236 G C 0.212 175.149 174.900 0.062 0.000 0.986 236 G CA 0.215 45.313 45.100 -0.004 0.000 0.643 236 G HN 0.673 nan 8.290 nan 0.000 0.522 237 E N -0.013 120.262 120.200 0.125 0.000 2.693 237 E HA 0.200 4.550 4.350 -0.000 0.000 0.214 237 E C 0.958 177.653 176.600 0.159 0.000 0.990 237 E CA -0.053 56.427 56.400 0.133 0.000 1.047 237 E CB -0.097 29.698 29.700 0.157 0.000 1.039 237 E HN 0.524 nan 8.360 nan 0.000 0.475 238 N N 2.048 120.852 118.700 0.173 0.000 2.686 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 238 N C -0.179 175.438 175.510 0.178 0.000 1.082 238 N CA 0.002 53.151 53.050 0.165 0.000 0.725 238 N CB -0.760 37.790 38.487 0.106 0.000 1.009 238 N HN 0.403 nan 8.380 nan 0.000 0.545 239 H N 0.320 119.494 119.070 0.174 0.000 3.157 239 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 239 H C 1.001 176.478 175.328 0.248 0.000 0.961 239 H CA 1.561 57.724 56.048 0.192 0.000 1.428 239 H CB 0.221 30.094 29.762 0.184 0.000 1.459 239 H HN 0.478 nan 8.280 nan 0.000 0.566 240 C N 3.463 122.665 119.300 -0.164 0.000 4.056 240 C HA -0.203 4.257 4.460 -0.000 0.000 0.298 240 C C 1.659 176.755 174.990 0.177 0.000 1.456 240 C CA 1.071 60.150 59.018 0.101 0.000 2.037 240 C CB -2.633 25.307 27.740 0.334 0.000 1.295 240 C HN 1.210 nan 8.230 nan 0.000 0.733 241 G N -0.783 108.092 108.800 0.125 0.000 2.160 241 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 241 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 241 G C 0.449 175.429 174.900 0.132 0.000 1.008 241 G CA 0.451 45.617 45.100 0.110 0.000 0.724 241 G HN 0.999 nan 8.290 nan 0.000 0.514 242 I N -0.153 120.520 120.570 0.172 0.000 2.676 242 I HA 0.141 4.311 4.170 -0.000 0.000 0.259 242 I C 1.891 178.016 176.117 0.014 0.000 1.194 242 I CA 1.851 63.219 61.300 0.114 0.000 1.473 242 I CB 0.101 38.178 38.000 0.128 0.000 1.096 242 I HN 0.330 nan 8.210 nan 0.000 0.443 243 E N -0.982 119.265 120.200 0.078 0.000 2.444 243 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 243 E C 1.723 178.340 176.600 0.028 0.000 1.041 243 E CA 0.053 56.483 56.400 0.050 0.000 0.883 243 E CB 0.307 30.096 29.700 0.149 0.000 1.024 243 E HN 0.290 nan 8.360 nan 0.000 0.470 244 S N 0.434 116.151 115.700 0.029 0.000 2.492 244 S HA 0.096 4.565 4.470 -0.000 0.000 0.218 244 S C 0.782 175.384 174.600 0.003 0.000 1.016 244 S CA 0.206 58.418 58.200 0.020 0.000 0.916 244 S CB 0.366 63.584 63.200 0.029 0.000 0.791 244 S HN 0.166 nan 8.310 nan 0.000 0.513 245 E N 1.274 121.473 120.200 -0.003 0.000 3.858 245 E HA 0.202 4.552 4.350 -0.000 0.000 0.208 245 E C -1.284 175.299 176.600 -0.028 0.000 1.041 245 E CA -0.182 56.214 56.400 -0.007 0.000 1.368 245 E CB 0.554 30.262 29.700 0.012 0.000 1.176 245 E HN 0.196 nan 8.360 nan 0.000 0.448 246 I N 1.856 122.393 120.570 -0.056 0.000 2.416 246 I HA 0.169 4.338 4.170 -0.000 0.000 0.288 246 I C 0.288 176.328 176.117 -0.128 0.000 1.051 246 I CA -0.784 60.458 61.300 -0.096 0.000 1.375 246 I CB 0.674 38.610 38.000 -0.106 0.000 1.407 246 I HN -0.142 nan 8.210 nan 0.000 0.516 247 V N 4.891 124.667 119.914 -0.230 0.000 2.876 247 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 247 V C 0.106 175.661 176.094 -0.899 0.000 1.085 247 V CA -0.624 61.402 62.300 -0.457 0.000 0.945 247 V CB 1.564 33.130 31.823 -0.429 0.000 1.017 247 V HN 0.971 nan 8.190 nan 0.000 0.428 248 A N 1.470 123.509 122.820 -1.302 0.000 2.791 248 A HA 1.075 5.394 4.320 -0.000 0.000 0.309 248 A C -0.235 176.304 177.584 -1.742 0.000 1.200 248 A CA -0.229 50.762 52.037 -1.744 0.000 0.635 248 A CB 1.303 19.833 19.000 -0.783 0.000 1.393 248 A HN 2.301 nan 8.150 nan 0.000 0.557 249 G N -1.120 107.046 108.800 -1.056 0.000 2.384 249 G HA2 0.545 4.504 3.960 -0.000 0.000 0.300 249 G HA3 0.545 4.504 3.960 -0.000 0.000 0.300 249 G C -1.967 173.128 174.900 0.324 0.000 1.582 249 G CA -0.518 44.466 45.100 -0.193 0.000 0.875 249 G HN 0.852 nan 8.290 nan 0.000 0.628 250 I N 2.134 122.887 120.570 0.305 0.000 2.406 250 I HA 0.443 4.612 4.170 -0.000 0.000 0.290 250 I C -2.107 174.086 176.117 0.127 0.000 0.999 250 I CA -2.911 58.475 61.300 0.144 0.000 1.124 250 I CB 1.707 39.760 38.000 0.088 0.000 1.289 250 I HN 0.231 nan 8.210 nan 0.000 0.441 251 P HA 0.159 nan 4.420 nan 0.000 0.275 251 P C -0.341 176.927 177.300 -0.054 0.000 1.228 251 P CA -0.619 62.473 63.100 -0.012 0.000 0.786 251 P CB 0.894 32.762 31.700 0.280 0.000 0.927 252 R N 1.871 122.286 120.500 -0.142 0.000 2.309 252 R HA 0.254 4.594 4.340 -0.000 0.000 0.331 252 R C -0.270 175.996 176.300 -0.058 0.000 1.116 252 R CA 0.239 56.284 56.100 -0.092 0.000 0.970 252 R CB -0.379 29.879 30.300 -0.070 0.000 1.024 252 R HN 0.426 nan 8.270 nan 0.000 0.472 253 T N 0.000 114.510 114.554 -0.073 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 253 T CB 0.000 68.896 68.868 0.047 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658