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 1j2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLAAHIDHT LLKPTATLEE VAKAAEEALE YGFYGLCIPP SYVAWVRARY DATA SEQUENCE PHAPFRLVTV VGFPLGYQEK EVKALEAALA CARGADEVDM VLHLGRAKAG DATA SEQUENCE DLDYLEAEVR AVREAVPQAV LKVILETGYF SPEEIARLAE AAIRGGADFL DATA SEQUENCE KTSTGFGPRG ASLEDVALLV RVAQGRAQVK AAGGIRDRET ALRMLKAGAS DATA SEQUENCE RLGTSSGVAL V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 D N 1.042 121.507 120.400 0.108 0.000 2.494 2 D HA 0.402 5.043 4.640 0.002 0.000 0.217 2 D C 0.412 176.819 176.300 0.178 0.000 1.153 2 D CA -0.123 53.946 54.000 0.115 0.000 0.954 2 D CB 0.393 41.244 40.800 0.085 0.000 1.034 2 D HN 0.686 nan 8.370 nan 0.000 0.518 3 L N 2.577 123.906 121.223 0.176 0.000 2.131 3 L HA -0.132 4.209 4.340 0.002 0.000 0.210 3 L C 2.290 179.312 176.870 0.253 0.000 1.092 3 L CA 1.068 56.038 54.840 0.217 0.000 0.759 3 L CB -0.215 41.934 42.059 0.149 0.000 0.903 3 L HN 0.505 nan 8.230 nan 0.000 0.435 4 A N 0.019 122.988 122.820 0.248 0.000 1.948 4 A HA -0.243 4.079 4.320 0.002 0.000 0.220 4 A C 2.371 180.128 177.584 0.288 0.000 1.177 4 A CA 1.735 53.981 52.037 0.349 0.000 0.636 4 A CB -0.647 18.468 19.000 0.193 0.000 0.815 4 A HN 0.438 nan 8.150 nan 0.000 0.449 5 A N -2.067 120.843 122.820 0.151 0.000 2.216 5 A HA -0.075 4.246 4.320 0.002 0.000 0.214 5 A C 1.548 179.042 177.584 -0.152 0.000 1.160 5 A CA 1.187 53.251 52.037 0.045 0.000 0.725 5 A CB -0.583 18.363 19.000 -0.089 0.000 0.784 5 A HN 0.677 nan 8.150 nan 0.000 0.472 6 H N -1.635 117.510 119.070 0.125 0.000 2.784 6 H HA 0.365 4.922 4.556 0.002 0.000 0.273 6 H C -0.415 174.938 175.328 0.041 0.000 1.112 6 H CA -0.207 55.859 56.048 0.029 0.000 1.162 6 H CB 0.454 30.231 29.762 0.025 0.000 1.586 6 H HN 0.348 nan 8.280 nan 0.000 0.548 7 I N 1.778 122.466 120.570 0.197 0.000 2.377 7 I HA 0.088 4.259 4.170 0.002 0.000 0.293 7 I C -0.327 175.844 176.117 0.091 0.000 0.987 7 I CA -0.577 60.780 61.300 0.095 0.000 1.185 7 I CB 1.729 39.722 38.000 -0.011 0.000 1.341 7 I HN -0.166 nan 8.210 nan 0.000 0.455 8 D N 4.583 124.992 120.400 0.015 0.000 2.428 8 D HA 0.118 4.759 4.640 0.002 0.000 0.221 8 D C -0.162 176.096 176.300 -0.071 0.000 1.123 8 D CA -0.262 53.747 54.000 0.014 0.000 0.869 8 D CB 0.292 41.077 40.800 -0.024 0.000 1.032 8 D HN 0.310 nan 8.370 nan 0.000 0.506 9 H N 1.523 120.442 119.070 -0.251 0.000 3.082 9 H HA 0.143 4.701 4.556 0.002 0.000 0.275 9 H C -0.460 174.727 175.328 -0.234 0.000 1.032 9 H CA 0.332 56.141 56.048 -0.399 0.000 1.477 9 H CB 0.053 29.560 29.762 -0.424 0.000 1.520 9 H HN 0.032 nan 8.280 nan 0.000 0.521 10 T N 6.611 120.938 114.554 -0.378 0.000 2.824 10 T HA 0.385 4.737 4.350 0.002 0.000 0.280 10 T C -0.596 173.904 174.700 -0.334 0.000 0.995 10 T CA -0.777 61.143 62.100 -0.301 0.000 1.009 10 T CB 1.033 69.797 68.868 -0.173 0.000 0.955 10 T HN 0.448 nan 8.240 nan 0.000 0.452 11 L N 4.440 125.517 121.223 -0.244 0.000 2.485 11 L HA 0.498 4.839 4.340 0.002 0.000 0.260 11 L C -0.753 176.066 176.870 -0.085 0.000 0.998 11 L CA 0.002 54.733 54.840 -0.183 0.000 0.883 11 L CB 0.495 42.423 42.059 -0.219 0.000 1.196 11 L HN 0.710 nan 8.230 nan 0.000 0.443 12 L N 4.162 125.386 121.223 0.002 0.000 3.184 12 L HA 0.263 4.604 4.340 0.002 0.000 0.283 12 L C 0.428 177.464 176.870 0.278 0.000 1.218 12 L CA -0.513 54.394 54.840 0.112 0.000 1.028 12 L CB 0.236 42.377 42.059 0.138 0.000 1.400 12 L HN 0.538 nan 8.230 nan 0.000 0.591 13 K N 0.807 121.320 120.400 0.189 0.000 2.382 13 K HA 0.164 4.485 4.320 0.002 0.000 0.275 13 K C -1.593 175.117 176.600 0.183 0.000 1.009 13 K CA -1.080 55.343 56.287 0.228 0.000 0.970 13 K CB 0.538 33.097 32.500 0.099 0.000 0.934 13 K HN -0.202 nan 8.250 nan 0.000 0.479 14 P HA -0.223 nan 4.420 nan 0.000 0.217 14 P C 0.835 178.189 177.300 0.090 0.000 1.148 14 P CA 1.532 64.700 63.100 0.113 0.000 0.828 14 P CB -0.130 31.624 31.700 0.091 0.000 0.783 15 T N -3.583 111.018 114.554 0.079 0.000 3.235 15 T HA 0.482 4.833 4.350 0.002 0.000 0.251 15 T C 0.863 175.592 174.700 0.047 0.000 1.060 15 T CA -0.325 61.810 62.100 0.058 0.000 0.949 15 T CB -0.736 68.155 68.868 0.039 0.000 1.020 15 T HN 0.143 nan 8.240 nan 0.000 0.564 16 A N 2.680 125.531 122.820 0.053 0.000 2.561 16 A HA 0.454 4.775 4.320 0.002 0.000 0.251 16 A C 1.036 178.604 177.584 -0.027 0.000 1.062 16 A CA -0.038 51.991 52.037 -0.014 0.000 0.761 16 A CB -0.372 18.605 19.000 -0.037 0.000 0.986 16 A HN 0.697 nan 8.150 nan 0.000 0.510 17 T N 0.743 115.232 114.554 -0.107 0.000 2.881 17 T HA 0.404 4.756 4.350 0.002 0.000 0.278 17 T C 1.079 175.572 174.700 -0.346 0.000 0.982 17 T CA -0.353 61.680 62.100 -0.112 0.000 0.989 17 T CB 0.711 69.530 68.868 -0.081 0.000 1.058 17 T HN 0.561 nan 8.240 nan 0.000 0.529 18 L N 0.444 121.492 121.223 -0.292 0.000 2.083 18 L HA 0.036 4.378 4.340 0.002 0.000 0.209 18 L C 2.641 179.214 176.870 -0.495 0.000 1.083 18 L CA 1.975 56.503 54.840 -0.519 0.000 0.752 18 L CB -1.036 40.795 42.059 -0.381 0.000 0.899 18 L HN 0.980 nan 8.230 nan 0.000 0.433 19 E N -0.577 119.452 120.200 -0.284 0.000 2.077 19 E HA -0.251 4.100 4.350 0.002 0.000 0.193 19 E C 1.942 178.440 176.600 -0.169 0.000 0.989 19 E CA 1.515 57.803 56.400 -0.186 0.000 0.800 19 E CB -0.064 29.575 29.700 -0.102 0.000 0.746 19 E HN 0.655 nan 8.360 nan 0.000 0.452 20 E N -0.195 119.891 120.200 -0.189 0.000 2.150 20 E HA -0.137 4.215 4.350 0.002 0.000 0.193 20 E C 2.178 178.660 176.600 -0.196 0.000 0.985 20 E CA 1.009 57.315 56.400 -0.157 0.000 0.814 20 E CB 0.187 29.798 29.700 -0.148 0.000 0.752 20 E HN 0.149 nan 8.360 nan 0.000 0.466 21 V N 1.440 121.149 119.914 -0.341 0.000 2.358 21 V HA -0.261 3.861 4.120 0.002 0.000 0.246 21 V C 2.341 178.361 176.094 -0.123 0.000 1.047 21 V CA 1.827 63.926 62.300 -0.335 0.000 1.035 21 V CB -0.639 30.801 31.823 -0.639 0.000 0.658 21 V HN 0.311 nan 8.190 nan 0.000 0.452 22 A N 0.050 122.781 122.820 -0.148 0.000 1.902 22 A HA -0.271 4.050 4.320 0.002 0.000 0.217 22 A C 2.220 179.897 177.584 0.156 0.000 1.181 22 A CA 2.318 54.438 52.037 0.138 0.000 0.623 22 A CB -0.485 18.573 19.000 0.096 0.000 0.818 22 A HN 0.466 nan 8.150 nan 0.000 0.443 23 K N 0.258 120.692 120.400 0.056 0.000 2.057 23 K HA 0.028 4.350 4.320 0.002 0.000 0.207 23 K C 1.978 178.641 176.600 0.106 0.000 1.049 23 K CA 1.666 58.000 56.287 0.079 0.000 0.931 23 K CB -0.622 31.901 32.500 0.039 0.000 0.714 23 K HN 0.316 nan 8.250 nan 0.000 0.440 24 A N 0.449 123.304 122.820 0.059 0.000 1.933 24 A HA -0.035 4.286 4.320 0.002 0.000 0.218 24 A C 2.357 180.008 177.584 0.112 0.000 1.175 24 A CA 1.979 54.073 52.037 0.095 0.000 0.628 24 A CB -1.005 17.937 19.000 -0.098 0.000 0.814 24 A HN 0.419 nan 8.150 nan 0.000 0.444 25 A N -0.478 122.366 122.820 0.040 0.000 1.902 25 A HA -0.140 4.182 4.320 0.002 0.000 0.217 25 A C 1.963 179.516 177.584 -0.052 0.000 1.181 25 A CA 1.634 53.622 52.037 -0.080 0.000 0.623 25 A CB -0.417 18.666 19.000 0.138 0.000 0.818 25 A HN 0.446 nan 8.150 nan 0.000 0.443 26 E N 0.176 120.426 120.200 0.084 0.000 2.110 26 E HA -0.188 4.164 4.350 0.002 0.000 0.193 26 E C 1.921 178.569 176.600 0.080 0.000 0.988 26 E CA 1.418 57.873 56.400 0.091 0.000 0.804 26 E CB -0.345 29.439 29.700 0.141 0.000 0.745 26 E HN 0.785 nan 8.360 nan 0.000 0.458 27 E N 0.680 120.970 120.200 0.150 0.000 2.110 27 E HA -0.124 4.227 4.350 0.002 0.000 0.193 27 E C 2.052 178.728 176.600 0.127 0.000 0.988 27 E CA 0.932 57.473 56.400 0.235 0.000 0.804 27 E CB -0.106 29.774 29.700 0.301 0.000 0.745 27 E HN 0.182 nan 8.360 nan 0.000 0.458 28 A N 1.196 124.081 122.820 0.108 0.000 1.933 28 A HA -0.149 4.172 4.320 0.002 0.000 0.218 28 A C 2.179 179.761 177.584 -0.004 0.000 1.175 28 A CA 1.028 53.107 52.037 0.070 0.000 0.628 28 A CB -0.528 18.360 19.000 -0.185 0.000 0.814 28 A HN 0.121 nan 8.150 nan 0.000 0.444 29 L N -1.060 120.178 121.223 0.025 0.000 2.044 29 L HA -0.163 4.178 4.340 0.002 0.000 0.205 29 L C 2.670 179.477 176.870 -0.105 0.000 1.075 29 L CA 1.751 56.601 54.840 0.016 0.000 0.747 29 L CB -0.446 41.612 42.059 -0.002 0.000 0.903 29 L HN 0.607 nan 8.230 nan 0.000 0.435 30 E N -0.099 120.003 120.200 -0.164 0.000 2.051 30 E HA -0.237 4.115 4.350 0.002 0.000 0.192 30 E C 1.781 178.042 176.600 -0.564 0.000 0.991 30 E CA 1.586 57.772 56.400 -0.357 0.000 0.799 30 E CB -0.059 29.383 29.700 -0.431 0.000 0.748 30 E HN 0.509 nan 8.360 nan 0.000 0.449 31 Y N -0.776 119.249 120.300 -0.458 0.000 2.466 31 Y HA 0.297 4.848 4.550 0.001 0.000 0.272 31 Y C 1.251 176.780 175.900 -0.617 0.000 1.169 31 Y CA 0.327 58.041 58.100 -0.643 0.000 1.285 31 Y CB 0.958 38.749 38.460 -1.114 0.000 1.078 31 Y HN 0.214 nan 8.280 nan 0.000 0.523 32 G N 0.508 109.106 108.800 -0.336 0.000 2.246 32 G HA2 -0.309 3.652 3.960 0.002 0.000 0.273 32 G HA3 -0.309 3.652 3.960 0.002 0.000 0.273 32 G C -0.302 174.563 174.900 -0.057 0.000 1.055 32 G CA -0.402 44.608 45.100 -0.150 0.000 0.851 32 G HN 0.136 nan 8.290 nan 0.000 0.500 33 F N -0.815 119.178 119.950 0.071 0.000 2.529 33 F HA 0.344 4.873 4.527 0.002 0.000 0.365 33 F C 1.663 177.539 175.800 0.127 0.000 1.102 33 F CA -0.549 57.494 58.000 0.073 0.000 1.271 33 F CB 0.282 39.280 39.000 -0.003 0.000 1.120 33 F HN 0.186 nan 8.300 nan 0.000 0.579 34 Y N 1.799 122.245 120.300 0.243 0.000 2.165 34 Y HA 0.007 4.558 4.550 0.002 0.000 0.286 34 Y C 1.283 177.291 175.900 0.181 0.000 1.155 34 Y CA 1.507 59.700 58.100 0.154 0.000 1.164 34 Y CB -0.283 38.227 38.460 0.084 0.000 0.978 34 Y HN 0.512 nan 8.280 nan 0.000 0.513 35 G N -0.784 108.213 108.800 0.328 0.000 2.642 35 G HA2 0.486 4.447 3.960 0.002 0.000 0.293 35 G HA3 0.486 4.447 3.960 0.002 0.000 0.293 35 G C -2.380 172.573 174.900 0.087 0.000 1.341 35 G CA -0.715 44.511 45.100 0.210 0.000 0.916 35 G HN 0.121 nan 8.290 nan 0.000 0.474 36 L N 0.680 121.891 121.223 -0.021 0.000 2.372 36 L HA 0.658 4.999 4.340 0.002 0.000 0.273 36 L C -0.746 176.073 176.870 -0.086 0.000 0.989 36 L CA -0.846 53.892 54.840 -0.171 0.000 0.841 36 L CB 1.340 43.055 42.059 -0.574 0.000 1.225 36 L HN 0.588 nan 8.230 nan 0.000 0.414 37 C N 7.465 126.703 119.300 -0.104 0.000 2.251 37 C HA 0.840 5.302 4.460 0.002 0.000 0.323 37 C C -0.071 174.847 174.990 -0.120 0.000 1.241 37 C CA -0.519 58.439 59.018 -0.100 0.000 1.601 37 C CB -1.105 26.565 27.740 -0.116 0.000 2.251 37 C HN 0.736 nan 8.230 nan 0.000 0.488 38 I N 4.153 124.679 120.570 -0.073 0.000 3.239 38 I HA 0.775 4.947 4.170 0.002 0.000 0.314 38 I C -2.857 173.258 176.117 -0.002 0.000 1.126 38 I CA -3.241 58.034 61.300 -0.042 0.000 0.973 38 I CB -0.019 37.981 38.000 0.001 0.000 1.252 38 I HN 0.256 nan 8.210 nan 0.000 0.463 39 P HA 0.157 nan 4.420 nan 0.000 0.267 39 P C -2.029 175.319 177.300 0.081 0.000 1.200 39 P CA -0.858 62.290 63.100 0.081 0.000 0.772 39 P CB -0.059 31.763 31.700 0.204 0.000 0.855 40 P HA -0.190 nan 4.420 nan 0.000 0.218 40 P C 0.928 178.229 177.300 0.001 0.000 1.148 40 P CA 1.705 64.811 63.100 0.011 0.000 0.822 40 P CB -0.298 31.399 31.700 -0.005 0.000 0.784 41 S N -2.616 113.039 115.700 -0.074 0.000 2.607 41 S HA -0.038 4.433 4.470 0.002 0.000 0.224 41 S C 1.325 175.775 174.600 -0.250 0.000 0.969 41 S CA 0.152 58.240 58.200 -0.187 0.000 0.927 41 S CB -1.186 61.830 63.200 -0.307 0.000 0.772 41 S HN 0.221 nan 8.310 nan 0.000 0.533 42 Y N -0.104 120.228 120.300 0.054 0.000 2.481 42 Y HA 0.370 4.921 4.550 0.003 0.000 0.247 42 Y C 1.953 177.958 175.900 0.175 0.000 1.151 42 Y CA -0.470 57.693 58.100 0.104 0.000 1.238 42 Y CB 0.389 38.880 38.460 0.052 0.000 1.179 42 Y HN 0.108 nan 8.280 nan 0.000 0.524 43 V N 0.140 120.197 119.914 0.239 0.000 2.295 43 V HA -0.354 3.768 4.120 0.002 0.000 0.246 43 V C 2.473 178.684 176.094 0.195 0.000 1.049 43 V CA 2.180 64.598 62.300 0.196 0.000 1.024 43 V CB -0.959 30.933 31.823 0.116 0.000 0.648 43 V HN 0.495 nan 8.190 nan 0.000 0.447 44 A N -1.140 121.778 122.820 0.164 0.000 1.908 44 A HA -0.300 4.021 4.320 0.002 0.000 0.218 44 A C 1.969 179.648 177.584 0.159 0.000 1.181 44 A CA 2.116 54.229 52.037 0.127 0.000 0.627 44 A CB -0.959 18.100 19.000 0.097 0.000 0.818 44 A HN 0.744 nan 8.150 nan 0.000 0.445 45 W N 0.517 121.875 121.300 0.097 0.000 2.355 45 W HA -0.172 4.489 4.660 0.002 0.000 0.309 45 W C 2.027 178.615 176.519 0.115 0.000 1.206 45 W CA 2.318 59.726 57.345 0.104 0.000 1.284 45 W CB -0.263 29.294 29.460 0.161 0.000 1.145 45 W HN 0.108 nan 8.180 nan 0.000 0.502 46 V N 1.135 121.306 119.914 0.428 0.000 2.343 46 V HA -0.292 3.830 4.120 0.002 0.000 0.247 46 V C 2.383 178.563 176.094 0.143 0.000 1.051 46 V CA 2.285 64.794 62.300 0.348 0.000 1.036 46 V CB -1.071 31.038 31.823 0.477 0.000 0.654 46 V HN 0.108 nan 8.190 nan 0.000 0.451 47 R N 1.148 121.706 120.500 0.096 0.000 2.092 47 R HA -0.044 4.297 4.340 0.002 0.000 0.231 47 R C 2.104 178.336 176.300 -0.113 0.000 1.119 47 R CA 1.838 57.947 56.100 0.014 0.000 0.970 47 R CB -0.943 29.367 30.300 0.016 0.000 0.864 47 R HN 0.442 nan 8.270 nan 0.000 0.440 48 A N 0.078 122.789 122.820 -0.181 0.000 1.930 48 A HA -0.092 4.229 4.320 0.002 0.000 0.217 48 A C 2.173 179.519 177.584 -0.396 0.000 1.175 48 A CA 1.553 53.435 52.037 -0.259 0.000 0.627 48 A CB -0.437 18.411 19.000 -0.254 0.000 0.815 48 A HN 0.292 nan 8.150 nan 0.000 0.443 49 R N -1.446 118.687 120.500 -0.613 0.000 2.119 49 R HA -0.006 4.336 4.340 0.002 0.000 0.222 49 R C -0.618 175.160 176.300 -0.871 0.000 1.088 49 R CA 1.007 56.585 56.100 -0.870 0.000 0.984 49 R CB -0.341 29.138 30.300 -1.368 0.000 0.884 49 R HN 0.527 nan 8.270 nan 0.000 0.447 50 Y N 0.077 120.252 120.300 -0.209 0.000 2.584 50 Y HA 0.339 4.890 4.550 0.002 0.000 0.358 50 Y C -1.777 173.984 175.900 -0.232 0.000 1.028 50 Y CA -2.110 55.892 58.100 -0.163 0.000 1.148 50 Y CB 1.786 40.194 38.460 -0.087 0.000 1.126 50 Y HN 0.084 nan 8.280 nan 0.000 0.658 51 P HA -0.162 nan 4.420 nan 0.000 0.222 51 P C 0.302 177.262 177.300 -0.567 0.000 1.147 51 P CA 1.714 64.570 63.100 -0.407 0.000 0.790 51 P CB 0.479 31.860 31.700 -0.532 0.000 0.780 52 H N -1.127 117.899 119.070 -0.072 0.000 2.510 52 H HA 0.461 5.018 4.556 0.002 0.000 0.266 52 H C 0.558 175.784 175.328 -0.170 0.000 1.146 52 H CA -0.828 55.159 56.048 -0.102 0.000 0.993 52 H CB 0.197 29.916 29.762 -0.072 0.000 1.727 52 H HN 0.080 nan 8.280 nan 0.000 0.590 53 A N 2.801 125.487 122.820 -0.224 0.000 2.483 53 A HA 0.160 4.481 4.320 0.002 0.000 0.238 53 A C -0.598 176.674 177.584 -0.520 0.000 1.070 53 A CA -0.769 50.950 52.037 -0.530 0.000 0.770 53 A CB 0.496 18.732 19.000 -1.274 0.000 1.008 53 A HN 0.150 nan 8.150 nan 0.000 0.497 54 P HA 0.020 nan 4.420 nan 0.000 0.227 54 P C 0.202 177.353 177.300 -0.249 0.000 1.161 54 P CA 0.497 63.446 63.100 -0.253 0.000 0.788 54 P CB -0.188 31.429 31.700 -0.138 0.000 0.822 55 F N 0.212 120.088 119.950 -0.124 0.000 2.418 55 F HA 0.597 5.125 4.527 0.002 0.000 0.341 55 F C 0.610 176.324 175.800 -0.142 0.000 1.120 55 F CA -1.995 55.918 58.000 -0.145 0.000 1.232 55 F CB -0.097 38.869 39.000 -0.058 0.000 1.175 55 F HN -0.402 nan 8.300 nan 0.000 0.569 56 R N 2.196 122.745 120.500 0.082 0.000 2.438 56 R HA 0.406 4.747 4.340 0.002 0.000 0.287 56 R C -0.989 175.464 176.300 0.255 0.000 1.077 56 R CA -0.660 55.483 56.100 0.071 0.000 1.034 56 R CB 0.616 30.921 30.300 0.008 0.000 0.993 56 R HN 0.757 nan 8.270 nan 0.000 0.459 57 L N 4.576 125.928 121.223 0.215 0.000 2.260 57 L HA 0.367 4.708 4.340 0.002 0.000 0.289 57 L C -1.049 175.889 176.870 0.113 0.000 1.057 57 L CA -0.142 54.831 54.840 0.222 0.000 0.811 57 L CB 1.069 43.257 42.059 0.215 0.000 1.184 57 L HN 0.339 nan 8.230 nan 0.000 0.429 58 V N 4.378 124.336 119.914 0.074 0.000 2.628 58 V HA 0.755 4.877 4.120 0.002 0.000 0.306 58 V C 0.183 176.271 176.094 -0.010 0.000 1.045 58 V CA -0.470 61.843 62.300 0.021 0.000 0.905 58 V CB 1.753 33.572 31.823 -0.007 0.000 0.997 58 V HN 0.852 nan 8.190 nan 0.000 0.436 59 T N 1.909 116.445 114.554 -0.030 0.000 2.778 59 T HA 0.715 5.066 4.350 0.002 0.000 0.293 59 T C -1.354 173.280 174.700 -0.109 0.000 1.144 59 T CA -0.248 61.813 62.100 -0.065 0.000 1.010 59 T CB 1.941 70.798 68.868 -0.019 0.000 1.325 59 T HN 0.880 nan 8.240 nan 0.000 0.515 60 V N 0.180 119.992 119.914 -0.170 0.000 2.715 60 V HA 0.958 5.080 4.120 0.002 0.000 0.310 60 V C -0.817 175.255 176.094 -0.036 0.000 1.054 60 V CA -0.695 61.493 62.300 -0.188 0.000 0.928 60 V CB 1.418 32.858 31.823 -0.639 0.000 1.007 60 V HN 0.627 nan 8.190 nan 0.000 0.437 61 V N 3.086 123.031 119.914 0.052 0.000 2.604 61 V HA 0.786 4.908 4.120 0.002 0.000 0.305 61 V C 1.132 177.303 176.094 0.129 0.000 1.043 61 V CA 0.355 62.704 62.300 0.081 0.000 0.888 61 V CB 1.145 33.005 31.823 0.062 0.000 0.995 61 V HN 1.707 nan 8.190 nan 0.000 0.429 62 G N 3.682 112.545 108.800 0.105 0.000 2.283 62 G HA2 -0.300 3.662 3.960 0.002 0.000 0.280 62 G HA3 -0.300 3.662 3.960 0.002 0.000 0.280 62 G C -0.278 174.668 174.900 0.078 0.000 1.029 62 G CA 0.661 45.809 45.100 0.080 0.000 0.840 62 G HN 0.675 nan 8.290 nan 0.000 0.505 63 F N 1.075 120.983 119.950 -0.069 0.000 2.404 63 F HA 0.632 5.161 4.527 0.002 0.000 0.339 63 F C -0.491 175.197 175.800 -0.188 0.000 1.105 63 F CA -1.797 56.135 58.000 -0.112 0.000 1.087 63 F CB 1.692 40.639 39.000 -0.088 0.000 1.143 63 F HN -0.033 nan 8.300 nan 0.000 0.491 64 P HA 0.142 nan 4.420 nan 0.000 0.272 64 P C 0.969 177.910 177.300 -0.597 0.000 1.276 64 P CA 0.463 62.827 63.100 -1.226 0.000 0.871 64 P CB 0.599 31.334 31.700 -1.609 0.000 1.313 65 L N -0.804 120.120 121.223 -0.498 0.000 2.270 65 L HA 0.200 4.541 4.340 0.002 0.000 0.210 65 L C 1.839 178.377 176.870 -0.554 0.000 1.104 65 L CA 1.070 55.562 54.840 -0.579 0.000 0.804 65 L CB -1.048 40.471 42.059 -0.900 0.000 0.937 65 L HN 0.106 nan 8.230 nan 0.000 0.450 66 G N 0.468 109.045 108.800 -0.372 0.000 2.184 66 G HA2 -0.344 3.617 3.960 0.002 0.000 0.264 66 G HA3 -0.344 3.617 3.960 0.002 0.000 0.264 66 G C 0.564 175.337 174.900 -0.212 0.000 0.975 66 G CA 0.637 45.616 45.100 -0.201 0.000 0.642 66 G HN 0.682 nan 8.290 nan 0.000 0.536 67 Y N -0.207 119.911 120.300 -0.304 0.000 2.596 67 Y HA 0.691 5.242 4.550 0.003 0.000 0.316 67 Y C 0.951 176.758 175.900 -0.157 0.000 1.156 67 Y CA -0.870 56.916 58.100 -0.524 0.000 1.300 67 Y CB 0.044 38.166 38.460 -0.563 0.000 1.130 67 Y HN 0.218 nan 8.280 nan 0.000 0.518 68 Q N 1.525 121.437 119.800 0.186 0.000 2.368 68 Q HA 0.105 4.446 4.340 0.002 0.000 0.237 68 Q C 0.071 176.187 176.000 0.194 0.000 0.987 68 Q CA -0.332 55.572 55.803 0.169 0.000 0.896 68 Q CB 0.647 29.455 28.738 0.118 0.000 1.241 68 Q HN 0.290 nan 8.270 nan 0.000 0.485 69 E N 1.326 121.621 120.200 0.158 0.000 2.415 69 E HA -0.095 4.256 4.350 0.002 0.000 0.262 69 E C 0.638 177.319 176.600 0.135 0.000 1.038 69 E CA 0.131 56.629 56.400 0.163 0.000 0.921 69 E CB 0.462 30.224 29.700 0.104 0.000 0.950 69 E HN 0.620 nan 8.360 nan 0.000 0.438 70 K N 1.651 122.118 120.400 0.113 0.000 2.147 70 K HA -0.174 4.147 4.320 0.002 0.000 0.205 70 K C 1.119 177.737 176.600 0.029 0.000 1.049 70 K CA 1.319 57.632 56.287 0.043 0.000 0.936 70 K CB 0.045 32.503 32.500 -0.069 0.000 0.722 70 K HN 0.156 nan 8.250 nan 0.000 0.446 71 E N 1.140 121.358 120.200 0.030 0.000 2.150 71 E HA -0.092 4.259 4.350 0.002 0.000 0.193 71 E C 1.978 178.597 176.600 0.031 0.000 0.985 71 E CA 0.978 57.392 56.400 0.023 0.000 0.814 71 E CB -0.143 29.570 29.700 0.022 0.000 0.752 71 E HN 0.134 nan 8.360 nan 0.000 0.466 72 V N 0.902 120.843 119.914 0.045 0.000 2.379 72 V HA -0.221 3.900 4.120 0.002 0.000 0.245 72 V C 1.921 178.042 176.094 0.046 0.000 1.044 72 V CA 1.624 63.951 62.300 0.045 0.000 1.036 72 V CB -0.302 31.555 31.823 0.055 0.000 0.664 72 V HN 0.210 nan 8.190 nan 0.000 0.453 73 K N 0.418 120.851 120.400 0.055 0.000 2.057 73 K HA -0.136 4.185 4.320 0.002 0.000 0.207 73 K C 2.302 178.927 176.600 0.041 0.000 1.049 73 K CA 1.494 57.814 56.287 0.055 0.000 0.931 73 K CB -0.412 32.129 32.500 0.068 0.000 0.714 73 K HN 0.468 nan 8.250 nan 0.000 0.440 74 A N 1.463 124.302 122.820 0.033 0.000 1.877 74 A HA -0.128 4.193 4.320 0.002 0.000 0.216 74 A C 2.133 179.731 177.584 0.024 0.000 1.186 74 A CA 1.278 53.329 52.037 0.024 0.000 0.620 74 A CB -0.622 18.387 19.000 0.015 0.000 0.822 74 A HN 0.155 nan 8.150 nan 0.000 0.443 75 L N -0.950 120.287 121.223 0.023 0.000 2.156 75 L HA -0.142 4.199 4.340 0.002 0.000 0.208 75 L C 2.610 179.493 176.870 0.022 0.000 1.095 75 L CA 1.502 56.355 54.840 0.020 0.000 0.770 75 L CB -0.390 41.680 42.059 0.019 0.000 0.914 75 L HN 0.598 nan 8.230 nan 0.000 0.439 76 E N 0.512 120.728 120.200 0.026 0.000 2.077 76 E HA -0.247 4.105 4.350 0.002 0.000 0.193 76 E C 2.219 178.834 176.600 0.026 0.000 0.989 76 E CA 1.219 57.634 56.400 0.026 0.000 0.800 76 E CB 0.042 29.761 29.700 0.032 0.000 0.746 76 E HN 0.458 nan 8.360 nan 0.000 0.452 77 A N 1.206 124.043 122.820 0.029 0.000 1.873 77 A HA -0.080 4.242 4.320 0.002 0.000 0.215 77 A C 2.407 180.007 177.584 0.026 0.000 1.186 77 A CA 1.759 53.813 52.037 0.029 0.000 0.616 77 A CB -0.802 18.218 19.000 0.032 0.000 0.823 77 A HN 0.412 nan 8.150 nan 0.000 0.442 78 A N -0.527 122.307 122.820 0.023 0.000 1.902 78 A HA -0.067 4.254 4.320 0.002 0.000 0.217 78 A C 2.142 179.738 177.584 0.019 0.000 1.181 78 A CA 1.800 53.850 52.037 0.021 0.000 0.623 78 A CB -0.640 18.370 19.000 0.018 0.000 0.818 78 A HN 0.667 nan 8.150 nan 0.000 0.443 79 L N -0.309 120.925 121.223 0.019 0.000 2.046 79 L HA -0.045 4.297 4.340 0.002 0.000 0.208 79 L C 2.684 179.566 176.870 0.021 0.000 1.077 79 L CA 2.127 56.977 54.840 0.017 0.000 0.747 79 L CB -0.798 41.270 42.059 0.015 0.000 0.896 79 L HN 0.349 nan 8.230 nan 0.000 0.432 80 A N -1.401 121.433 122.820 0.023 0.000 1.877 80 A HA -0.241 4.080 4.320 0.002 0.000 0.216 80 A C 2.385 179.988 177.584 0.032 0.000 1.186 80 A CA 1.903 53.957 52.037 0.029 0.000 0.620 80 A CB -1.458 17.558 19.000 0.026 0.000 0.822 80 A HN 0.614 nan 8.150 nan 0.000 0.443 81 C N -1.137 118.180 119.300 0.028 0.000 2.440 81 C HA 0.128 4.590 4.460 0.002 0.000 0.278 81 C C 3.311 178.315 174.990 0.023 0.000 1.295 81 C CA 0.606 59.641 59.018 0.028 0.000 1.738 81 C CB -1.287 26.469 27.740 0.027 0.000 1.987 81 C HN 0.702 nan 8.230 nan 0.000 0.492 82 A N 0.412 123.243 122.820 0.020 0.000 1.933 82 A HA -0.174 4.147 4.320 0.002 0.000 0.218 82 A C 2.157 179.749 177.584 0.014 0.000 1.175 82 A CA 1.292 53.338 52.037 0.015 0.000 0.628 82 A CB -0.466 18.542 19.000 0.013 0.000 0.814 82 A HN 0.681 nan 8.150 nan 0.000 0.444 83 R N -1.739 118.774 120.500 0.021 0.000 2.313 83 R HA 0.178 4.519 4.340 0.002 0.000 0.199 83 R C 1.172 177.490 176.300 0.031 0.000 0.958 83 R CA 0.597 56.712 56.100 0.026 0.000 1.047 83 R CB 0.075 30.396 30.300 0.035 0.000 0.955 83 R HN 0.657 nan 8.270 nan 0.000 0.481 84 G N -0.742 108.075 108.800 0.030 0.000 2.425 84 G HA2 -0.157 3.804 3.960 0.002 0.000 0.177 84 G HA3 -0.157 3.804 3.960 0.002 0.000 0.177 84 G C 0.015 174.943 174.900 0.048 0.000 0.999 84 G CA -0.250 44.870 45.100 0.032 0.000 0.723 84 G HN 0.366 nan 8.290 nan 0.000 0.491 85 A N 0.609 123.459 122.820 0.051 0.000 2.440 85 A HA 0.567 4.888 4.320 0.002 0.000 0.251 85 A C 0.961 178.573 177.584 0.047 0.000 1.089 85 A CA 0.741 52.812 52.037 0.056 0.000 0.779 85 A CB 0.347 19.375 19.000 0.048 0.000 1.022 85 A HN 0.151 nan 8.150 nan 0.000 0.492 86 D N 0.856 121.288 120.400 0.054 0.000 2.301 86 D HA 0.061 4.702 4.640 0.002 0.000 0.206 86 D C 0.038 176.372 176.300 0.056 0.000 0.979 86 D CA 1.043 55.074 54.000 0.051 0.000 0.874 86 D CB 0.516 41.346 40.800 0.051 0.000 0.968 86 D HN 0.798 nan 8.370 nan 0.000 0.510 87 E N 0.248 120.477 120.200 0.049 0.000 2.356 87 E HA 0.446 4.797 4.350 0.002 0.000 0.275 87 E C -0.921 175.690 176.600 0.018 0.000 0.904 87 E CA -0.892 55.530 56.400 0.036 0.000 0.757 87 E CB 3.331 33.042 29.700 0.019 0.000 1.232 87 E HN -0.178 nan 8.360 nan 0.000 0.442 88 V N -1.358 118.567 119.914 0.018 0.000 2.588 88 V HA 0.574 4.696 4.120 0.002 0.000 0.304 88 V C -1.267 174.834 176.094 0.010 0.000 1.042 88 V CA -0.928 61.379 62.300 0.011 0.000 0.877 88 V CB 1.867 33.706 31.823 0.026 0.000 0.996 88 V HN 0.531 nan 8.190 nan 0.000 0.425 89 D N 6.175 126.572 120.400 -0.005 0.000 2.427 89 D HA 0.542 5.183 4.640 0.002 0.000 0.226 89 D C 0.089 176.428 176.300 0.064 0.000 1.076 89 D CA 0.007 54.017 54.000 0.017 0.000 0.849 89 D CB 1.571 42.359 40.800 -0.020 0.000 1.052 89 D HN 0.908 nan 8.370 nan 0.000 0.515 90 M N -0.146 119.508 119.600 0.090 0.000 2.423 90 M HA 0.645 5.126 4.480 0.002 0.000 0.335 90 M C -0.916 175.468 176.300 0.140 0.000 1.177 90 M CA -0.868 54.500 55.300 0.114 0.000 1.038 90 M CB 1.494 34.148 32.600 0.091 0.000 1.641 90 M HN -0.151 nan 8.290 nan 0.000 0.455 91 V N 4.033 124.037 119.914 0.149 0.000 2.481 91 V HA 0.387 4.509 4.120 0.002 0.000 0.286 91 V C 0.430 176.590 176.094 0.111 0.000 1.042 91 V CA -0.785 61.591 62.300 0.126 0.000 0.928 91 V CB 1.310 33.175 31.823 0.070 0.000 0.986 91 V HN 0.827 nan 8.190 nan 0.000 0.462 92 L N 3.110 124.408 121.223 0.124 0.000 2.472 92 L HA 0.288 4.630 4.340 0.002 0.000 0.260 92 L C 0.732 177.708 176.870 0.177 0.000 1.209 92 L CA -0.497 54.437 54.840 0.155 0.000 0.817 92 L CB 0.192 42.334 42.059 0.138 0.000 1.106 92 L HN 0.641 nan 8.230 nan 0.000 0.479 93 H N 2.527 121.693 119.070 0.159 0.000 3.015 93 H HA 0.103 4.661 4.556 0.002 0.000 0.268 93 H C 0.644 176.031 175.328 0.099 0.000 1.113 93 H CA 0.086 56.220 56.048 0.143 0.000 1.479 93 H CB 0.682 30.562 29.762 0.197 0.000 1.493 93 H HN 0.479 nan 8.280 nan 0.000 0.486 94 L N 3.632 124.966 121.223 0.185 0.000 2.291 94 L HA -0.014 4.327 4.340 0.002 0.000 0.214 94 L C 2.454 179.477 176.870 0.256 0.000 1.120 94 L CA 0.917 55.906 54.840 0.249 0.000 0.799 94 L CB -0.123 41.989 42.059 0.087 0.000 0.925 94 L HN 0.605 nan 8.230 nan 0.000 0.446 95 G N -0.283 108.719 108.800 0.337 0.000 2.396 95 G HA2 -0.147 3.815 3.960 0.002 0.000 0.214 95 G HA3 -0.147 3.815 3.960 0.002 0.000 0.214 95 G C 1.776 176.739 174.900 0.106 0.000 1.166 95 G CA -0.006 45.237 45.100 0.238 0.000 0.793 95 G HN 0.110 nan 8.290 nan 0.000 0.533 96 R N 0.759 121.259 120.500 -0.000 0.000 2.090 96 R HA 0.121 4.462 4.340 0.002 0.000 0.228 96 R C 2.866 179.138 176.300 -0.048 0.000 1.110 96 R CA 1.127 57.063 56.100 -0.273 0.000 0.973 96 R CB -0.887 28.969 30.300 -0.740 0.000 0.869 96 R HN 0.340 nan 8.270 nan 0.000 0.440 97 A N 1.320 124.181 122.820 0.068 0.000 1.898 97 A HA -0.186 4.136 4.320 0.002 0.000 0.216 97 A C 2.168 179.816 177.584 0.108 0.000 1.181 97 A CA 1.682 53.729 52.037 0.017 0.000 0.620 97 A CB -0.280 18.683 19.000 -0.061 0.000 0.819 97 A HN 0.117 nan 8.150 nan 0.000 0.442 98 K N 0.392 120.968 120.400 0.293 0.000 2.097 98 K HA 0.020 4.341 4.320 0.002 0.000 0.206 98 K C 1.719 178.399 176.600 0.134 0.000 1.049 98 K CA 1.607 58.081 56.287 0.311 0.000 0.933 98 K CB -0.518 32.088 32.500 0.177 0.000 0.717 98 K HN 0.326 nan 8.250 nan 0.000 0.442 99 A N -0.604 122.252 122.820 0.060 0.000 2.206 99 A HA 0.245 4.567 4.320 0.002 0.000 0.211 99 A C 1.380 178.969 177.584 0.009 0.000 1.158 99 A CA 0.853 52.899 52.037 0.014 0.000 0.761 99 A CB -0.690 18.290 19.000 -0.032 0.000 0.801 99 A HN 0.554 nan 8.150 nan 0.000 0.473 100 G N -0.362 108.447 108.800 0.015 0.000 2.147 100 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 100 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 100 G C -0.017 174.880 174.900 -0.006 0.000 1.005 100 G CA 0.334 45.435 45.100 0.002 0.000 0.713 100 G HN 0.512 nan 8.290 nan 0.000 0.515 101 D N 0.715 121.107 120.400 -0.014 0.000 2.551 101 D HA 0.325 4.967 4.640 0.002 0.000 0.223 101 D C 2.002 178.329 176.300 0.044 0.000 1.144 101 D CA -0.358 53.645 54.000 0.005 0.000 1.025 101 D CB -0.312 40.468 40.800 -0.034 0.000 1.085 101 D HN 0.353 nan 8.370 nan 0.000 0.506 102 L N 1.392 122.632 121.223 0.028 0.000 2.141 102 L HA -0.119 4.223 4.340 0.002 0.000 0.209 102 L C 1.722 178.619 176.870 0.045 0.000 1.094 102 L CA 0.702 55.558 54.840 0.027 0.000 0.763 102 L CB -0.073 41.990 42.059 0.006 0.000 0.908 102 L HN 0.204 nan 8.230 nan 0.000 0.437 103 D N -0.568 119.862 120.400 0.051 0.000 2.117 103 D HA -0.224 4.417 4.640 0.002 0.000 0.198 103 D C 1.936 178.269 176.300 0.056 0.000 0.982 103 D CA 1.285 55.310 54.000 0.041 0.000 0.828 103 D CB -0.122 40.699 40.800 0.035 0.000 0.967 103 D HN 0.335 nan 8.370 nan 0.000 0.464 104 Y N 1.694 121.978 120.300 -0.026 0.000 2.145 104 Y HA -0.183 4.368 4.550 0.002 0.000 0.286 104 Y C 2.320 178.212 175.900 -0.012 0.000 1.145 104 Y CA 1.309 59.391 58.100 -0.030 0.000 1.148 104 Y CB -0.272 38.149 38.460 -0.066 0.000 0.981 104 Y HN -0.118 nan 8.280 nan 0.000 0.507 105 L N 0.096 121.454 121.223 0.226 0.000 2.012 105 L HA -0.244 4.098 4.340 0.002 0.000 0.210 105 L C 2.565 179.457 176.870 0.037 0.000 1.073 105 L CA 2.031 56.960 54.840 0.148 0.000 0.748 105 L CB -0.747 41.375 42.059 0.105 0.000 0.891 105 L HN 0.309 nan 8.230 nan 0.000 0.431 106 E N 0.347 120.557 120.200 0.016 0.000 2.077 106 E HA -0.247 4.105 4.350 0.002 0.000 0.193 106 E C 2.205 178.784 176.600 -0.035 0.000 0.989 106 E CA 1.211 57.608 56.400 -0.005 0.000 0.800 106 E CB 0.027 29.725 29.700 -0.003 0.000 0.746 106 E HN 0.465 nan 8.360 nan 0.000 0.452 107 A N 1.612 124.386 122.820 -0.077 0.000 1.902 107 A HA -0.244 4.077 4.320 0.002 0.000 0.217 107 A C 1.987 179.483 177.584 -0.146 0.000 1.181 107 A CA 1.787 53.752 52.037 -0.121 0.000 0.623 107 A CB -0.644 18.252 19.000 -0.174 0.000 0.818 107 A HN 0.556 nan 8.150 nan 0.000 0.443 108 E N -0.395 119.688 120.200 -0.195 0.000 2.152 108 E HA -0.079 4.272 4.350 0.002 0.000 0.192 108 E C 1.622 178.200 176.600 -0.036 0.000 0.983 108 E CA 1.303 57.619 56.400 -0.140 0.000 0.818 108 E CB -0.446 29.176 29.700 -0.129 0.000 0.758 108 E HN 0.245 nan 8.360 nan 0.000 0.467 109 V N 1.351 121.259 119.914 -0.011 0.000 2.358 109 V HA -0.212 3.910 4.120 0.002 0.000 0.246 109 V C 2.621 178.720 176.094 0.007 0.000 1.047 109 V CA 1.961 64.271 62.300 0.017 0.000 1.035 109 V CB -0.593 31.246 31.823 0.028 0.000 0.658 109 V HN 0.218 nan 8.190 nan 0.000 0.452 110 R N 1.233 121.727 120.500 -0.010 0.000 2.081 110 R HA -0.084 4.258 4.340 0.002 0.000 0.235 110 R C 2.132 178.426 176.300 -0.010 0.000 1.131 110 R CA 1.927 58.021 56.100 -0.009 0.000 0.960 110 R CB -0.998 29.291 30.300 -0.019 0.000 0.856 110 R HN 0.433 nan 8.270 nan 0.000 0.436 111 A N -0.294 122.512 122.820 -0.023 0.000 1.877 111 A HA -0.102 4.220 4.320 0.002 0.000 0.216 111 A C 2.334 179.918 177.584 0.000 0.000 1.186 111 A CA 1.849 53.876 52.037 -0.018 0.000 0.620 111 A CB -0.755 18.224 19.000 -0.034 0.000 0.822 111 A HN 0.182 nan 8.150 nan 0.000 0.443 112 V N 0.130 120.049 119.914 0.009 0.000 2.358 112 V HA -0.233 3.888 4.120 0.002 0.000 0.246 112 V C 2.643 178.752 176.094 0.025 0.000 1.047 112 V CA 2.303 64.617 62.300 0.022 0.000 1.035 112 V CB -0.879 30.965 31.823 0.034 0.000 0.658 112 V HN 0.690 nan 8.190 nan 0.000 0.452 113 R N 1.227 121.741 120.500 0.024 0.000 2.096 113 R HA -0.211 4.130 4.340 0.002 0.000 0.240 113 R C 2.034 178.348 176.300 0.023 0.000 1.139 113 R CA 2.156 58.272 56.100 0.028 0.000 0.952 113 R CB -0.541 29.774 30.300 0.025 0.000 0.854 113 R HN 0.637 nan 8.270 nan 0.000 0.436 114 E N -0.705 119.504 120.200 0.015 0.000 2.358 114 E HA -0.032 4.319 4.350 0.002 0.000 0.195 114 E C 1.719 178.328 176.600 0.014 0.000 1.010 114 E CA 0.753 57.160 56.400 0.012 0.000 0.856 114 E CB 0.027 29.730 29.700 0.006 0.000 0.795 114 E HN 0.523 nan 8.360 nan 0.000 0.504 115 A N 1.298 124.128 122.820 0.015 0.000 1.970 115 A HA -0.029 4.293 4.320 0.002 0.000 0.216 115 A C 1.644 179.241 177.584 0.020 0.000 1.170 115 A CA 0.780 52.827 52.037 0.016 0.000 0.645 115 A CB 0.175 19.186 19.000 0.017 0.000 0.816 115 A HN 0.156 nan 8.150 nan 0.000 0.447 116 V N -3.497 116.432 119.914 0.025 0.000 2.454 116 V HA 0.328 4.450 4.120 0.002 0.000 0.255 116 V C -1.929 174.184 176.094 0.032 0.000 1.009 116 V CA -1.036 61.281 62.300 0.028 0.000 1.149 116 V CB 0.722 32.565 31.823 0.033 0.000 1.418 116 V HN 0.211 nan 8.190 nan 0.000 0.567 117 P HA -0.131 nan 4.420 nan 0.000 0.225 117 P C 0.979 178.299 177.300 0.033 0.000 1.148 117 P CA 1.274 64.391 63.100 0.029 0.000 0.779 117 P CB 0.422 32.135 31.700 0.022 0.000 0.780 118 Q N -1.015 118.805 119.800 0.033 0.000 2.356 118 Q HA 0.327 4.669 4.340 0.002 0.000 0.205 118 Q C 1.018 177.046 176.000 0.046 0.000 0.901 118 Q CA -0.204 55.621 55.803 0.036 0.000 0.938 118 Q CB 0.377 29.133 28.738 0.030 0.000 1.081 118 Q HN 0.163 nan 8.270 nan 0.000 0.517 119 A N 0.724 123.573 122.820 0.049 0.000 2.242 119 A HA 0.518 4.840 4.320 0.002 0.000 0.304 119 A C -0.223 177.407 177.584 0.077 0.000 1.100 119 A CA -0.522 51.550 52.037 0.058 0.000 0.860 119 A CB 0.895 19.925 19.000 0.050 0.000 1.168 119 A HN 0.054 nan 8.150 nan 0.000 0.503 120 V N 0.972 120.941 119.914 0.090 0.000 2.406 120 V HA 0.312 4.434 4.120 0.002 0.000 0.272 120 V C -0.455 175.702 176.094 0.105 0.000 1.043 120 V CA -0.167 62.209 62.300 0.127 0.000 0.915 120 V CB 0.805 32.715 31.823 0.146 0.000 0.988 120 V HN 0.661 nan 8.190 nan 0.000 0.466 121 L N 7.376 128.677 121.223 0.131 0.000 2.280 121 L HA 0.540 4.881 4.340 0.002 0.000 0.287 121 L C -0.159 176.802 176.870 0.152 0.000 1.023 121 L CA 0.026 54.931 54.840 0.110 0.000 0.819 121 L CB 0.903 43.017 42.059 0.091 0.000 1.212 121 L HN 0.533 nan 8.230 nan 0.000 0.420 122 K N 4.585 125.050 120.400 0.110 0.000 2.164 122 K HA 0.665 4.986 4.320 0.002 0.000 0.258 122 K C -1.321 175.349 176.600 0.117 0.000 0.951 122 K CA -0.935 55.435 56.287 0.139 0.000 0.844 122 K CB 2.541 35.059 32.500 0.030 0.000 1.099 122 K HN 0.370 nan 8.250 nan 0.000 0.435 123 V N 4.403 124.397 119.914 0.133 0.000 2.378 123 V HA 0.326 4.447 4.120 0.002 0.000 0.288 123 V C -0.100 176.066 176.094 0.120 0.000 1.016 123 V CA -0.832 61.536 62.300 0.113 0.000 0.840 123 V CB 1.214 33.095 31.823 0.096 0.000 0.994 123 V HN 0.644 nan 8.190 nan 0.000 0.431 124 I N 5.739 126.386 120.570 0.129 0.000 2.396 124 I HA 0.204 4.376 4.170 0.002 0.000 0.289 124 I C 0.976 177.177 176.117 0.139 0.000 1.056 124 I CA -0.024 61.362 61.300 0.142 0.000 1.365 124 I CB 1.115 39.220 38.000 0.176 0.000 1.407 124 I HN 0.579 nan 8.210 nan 0.000 0.509 125 L N 4.202 125.508 121.223 0.137 0.000 2.477 125 L HA 0.129 4.470 4.340 0.002 0.000 0.220 125 L C 0.677 177.714 176.870 0.278 0.000 1.106 125 L CA 0.113 55.039 54.840 0.145 0.000 0.851 125 L CB -0.312 41.801 42.059 0.089 0.000 0.994 125 L HN 0.652 nan 8.230 nan 0.000 0.462 126 E N 1.358 121.701 120.200 0.238 0.000 2.222 126 E HA -0.233 4.119 4.350 0.002 0.000 0.189 126 E C 1.205 177.983 176.600 0.298 0.000 1.415 126 E CA 0.641 57.185 56.400 0.239 0.000 0.689 126 E CB -1.006 28.877 29.700 0.305 0.000 1.107 126 E HN 0.584 nan 8.360 nan 0.000 0.350 127 T N -2.445 112.242 114.554 0.222 0.000 2.869 127 T HA -0.185 4.166 4.350 0.002 0.000 0.270 127 T C 1.895 176.657 174.700 0.103 0.000 1.082 127 T CA 1.222 63.461 62.100 0.231 0.000 1.123 127 T CB -0.325 68.622 68.868 0.130 0.000 0.856 127 T HN 0.461 nan 8.240 nan 0.000 0.499 128 G N -0.468 108.291 108.800 -0.068 0.000 2.498 128 G HA2 -0.098 3.863 3.960 0.002 0.000 0.219 128 G HA3 -0.098 3.863 3.960 0.002 0.000 0.219 128 G C 0.884 175.575 174.900 -0.348 0.000 1.119 128 G CA 0.297 45.258 45.100 -0.231 0.000 0.766 128 G HN 0.616 nan 8.290 nan 0.000 0.552 129 Y N -0.979 119.127 120.300 -0.324 0.000 2.457 129 Y HA 0.437 4.989 4.550 0.003 0.000 0.263 129 Y C 0.002 175.369 175.900 -0.889 0.000 1.164 129 Y CA -1.102 56.592 58.100 -0.677 0.000 1.274 129 Y CB 0.191 38.038 38.460 -1.021 0.000 1.097 129 Y HN 0.027 nan 8.280 nan 0.000 0.523 130 F N -1.464 118.566 119.950 0.134 0.000 2.593 130 F HA 0.487 5.016 4.527 0.002 0.000 0.320 130 F C 0.432 176.263 175.800 0.052 0.000 1.060 130 F CA -1.874 56.180 58.000 0.090 0.000 0.940 130 F CB 0.980 40.031 39.000 0.086 0.000 1.268 130 F HN -0.333 nan 8.300 nan 0.000 0.475 131 S N 0.464 116.314 115.700 0.250 0.000 2.632 131 S HA 0.395 4.867 4.470 0.002 0.000 0.267 131 S C -2.254 172.421 174.600 0.125 0.000 1.276 131 S CA -1.069 57.214 58.200 0.139 0.000 0.998 131 S CB 1.549 64.812 63.200 0.105 0.000 0.953 131 S HN 0.364 nan 8.310 nan 0.000 0.547 132 P HA -0.071 nan 4.420 nan 0.000 0.216 132 P C 1.013 178.342 177.300 0.049 0.000 1.150 132 P CA 1.241 64.377 63.100 0.059 0.000 0.837 132 P CB -0.007 31.718 31.700 0.041 0.000 0.786 133 E N -0.256 119.973 120.200 0.048 0.000 2.077 133 E HA -0.194 4.157 4.350 0.002 0.000 0.193 133 E C 1.969 178.587 176.600 0.029 0.000 0.989 133 E CA 1.243 57.664 56.400 0.034 0.000 0.800 133 E CB -0.605 29.116 29.700 0.035 0.000 0.746 133 E HN 0.396 nan 8.360 nan 0.000 0.452 134 E N 0.214 120.445 120.200 0.052 0.000 2.047 134 E HA -0.147 4.204 4.350 0.002 0.000 0.191 134 E C 2.122 178.692 176.600 -0.050 0.000 0.987 134 E CA 0.881 57.292 56.400 0.019 0.000 0.799 134 E CB -0.134 29.634 29.700 0.112 0.000 0.752 134 E HN 0.254 nan 8.360 nan 0.000 0.449 135 I N 1.209 121.781 120.570 0.004 0.000 2.208 135 I HA -0.312 3.860 4.170 0.002 0.000 0.245 135 I C 2.545 178.646 176.117 -0.026 0.000 1.097 135 I CA 1.023 62.312 61.300 -0.017 0.000 1.363 135 I CB -0.371 37.663 38.000 0.056 0.000 1.051 135 I HN 0.105 nan 8.210 nan 0.000 0.413 136 A N 0.885 123.701 122.820 -0.007 0.000 1.902 136 A HA -0.205 4.117 4.320 0.002 0.000 0.217 136 A C 2.415 179.986 177.584 -0.021 0.000 1.181 136 A CA 1.538 53.571 52.037 -0.008 0.000 0.623 136 A CB -0.535 18.466 19.000 0.001 0.000 0.818 136 A HN 0.342 nan 8.150 nan 0.000 0.443 137 R N -0.583 119.899 120.500 -0.031 0.000 2.090 137 R HA 0.049 4.391 4.340 0.002 0.000 0.228 137 R C 2.028 178.295 176.300 -0.055 0.000 1.110 137 R CA 1.185 57.263 56.100 -0.036 0.000 0.973 137 R CB -0.453 29.826 30.300 -0.035 0.000 0.869 137 R HN 0.504 nan 8.270 nan 0.000 0.440 138 L N 0.198 121.363 121.223 -0.096 0.000 2.056 138 L HA -0.124 4.217 4.340 0.002 0.000 0.207 138 L C 2.704 179.540 176.870 -0.056 0.000 1.078 138 L CA 1.200 55.971 54.840 -0.116 0.000 0.749 138 L CB -0.690 41.231 42.059 -0.230 0.000 0.901 138 L HN 0.224 nan 8.230 nan 0.000 0.433 139 A N 0.153 122.950 122.820 -0.038 0.000 1.877 139 A HA -0.260 4.061 4.320 0.002 0.000 0.216 139 A C 2.200 179.780 177.584 -0.007 0.000 1.186 139 A CA 1.959 53.989 52.037 -0.011 0.000 0.620 139 A CB -0.487 18.510 19.000 -0.004 0.000 0.822 139 A HN 0.370 nan 8.150 nan 0.000 0.443 140 E N 0.184 120.376 120.200 -0.012 0.000 2.077 140 E HA -0.073 4.279 4.350 0.002 0.000 0.193 140 E C 2.016 178.613 176.600 -0.006 0.000 0.989 140 E CA 1.579 57.974 56.400 -0.008 0.000 0.800 140 E CB -0.465 29.230 29.700 -0.009 0.000 0.746 140 E HN 0.478 nan 8.360 nan 0.000 0.452 141 A N 0.607 123.421 122.820 -0.009 0.000 1.902 141 A HA -0.039 4.282 4.320 0.002 0.000 0.217 141 A C 2.416 180.003 177.584 0.005 0.000 1.181 141 A CA 1.993 54.029 52.037 -0.002 0.000 0.623 141 A CB -0.938 18.060 19.000 -0.004 0.000 0.818 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 A N -0.132 122.692 122.820 0.008 0.000 1.930 142 A HA -0.043 4.279 4.320 0.002 0.000 0.217 142 A C 2.102 179.699 177.584 0.021 0.000 1.175 142 A CA 1.440 53.489 52.037 0.021 0.000 0.627 142 A CB -0.553 18.465 19.000 0.030 0.000 0.815 142 A HN 0.497 nan 8.150 nan 0.000 0.443 143 I N -0.978 119.599 120.570 0.012 0.000 2.252 143 I HA -0.238 3.933 4.170 0.002 0.000 0.245 143 I C 2.704 178.825 176.117 0.007 0.000 1.102 143 I CA 1.139 62.444 61.300 0.008 0.000 1.385 143 I CB -0.330 37.670 38.000 -0.001 0.000 1.064 143 I HN 0.282 nan 8.210 nan 0.000 0.414 144 R N 0.585 121.088 120.500 0.004 0.000 2.120 144 R HA -0.107 4.235 4.340 0.002 0.000 0.234 144 R C 2.209 178.512 176.300 0.004 0.000 1.123 144 R CA 1.350 57.452 56.100 0.003 0.000 0.975 144 R CB -0.536 29.765 30.300 0.001 0.000 0.866 144 R HN 0.429 nan 8.270 nan 0.000 0.446 145 G N -0.887 107.917 108.800 0.008 0.000 2.744 145 G HA2 0.085 4.046 3.960 0.002 0.000 0.211 145 G HA3 0.085 4.046 3.960 0.002 0.000 0.211 145 G C 0.821 175.730 174.900 0.015 0.000 1.143 145 G CA 0.575 45.679 45.100 0.008 0.000 0.788 145 G HN 0.483 nan 8.290 nan 0.000 0.534 146 G N -1.475 107.336 108.800 0.019 0.000 2.154 146 G HA2 0.178 4.139 3.960 0.002 0.000 0.186 146 G HA3 0.178 4.139 3.960 0.002 0.000 0.186 146 G C 0.452 175.376 174.900 0.039 0.000 1.000 146 G CA 0.090 45.205 45.100 0.025 0.000 0.664 146 G HN 1.263 nan 8.290 nan 0.000 0.513 147 A N 0.222 123.069 122.820 0.045 0.000 2.511 147 A HA 0.501 4.822 4.320 0.002 0.000 0.242 147 A C 1.183 178.809 177.584 0.071 0.000 1.069 147 A CA 1.011 53.090 52.037 0.070 0.000 0.763 147 A CB 0.296 19.340 19.000 0.073 0.000 1.001 147 A HN 0.227 nan 8.150 nan 0.000 0.498 148 D N 0.605 121.080 120.400 0.125 0.000 2.277 148 D HA 0.149 4.791 4.640 0.002 0.000 0.209 148 D C -0.440 175.897 176.300 0.062 0.000 0.970 148 D CA 1.281 55.351 54.000 0.116 0.000 0.874 148 D CB 0.156 41.094 40.800 0.230 0.000 0.982 148 D HN 0.488 nan 8.370 nan 0.000 0.504 149 F N 0.006 119.973 119.950 0.029 0.000 2.588 149 F HA 0.431 4.959 4.527 0.002 0.000 0.314 149 F C -0.475 175.344 175.800 0.031 0.000 1.069 149 F CA -0.868 57.149 58.000 0.028 0.000 0.931 149 F CB 1.958 40.977 39.000 0.032 0.000 1.260 149 F HN -0.382 nan 8.300 nan 0.000 0.465 150 L N 2.946 124.302 121.223 0.221 0.000 2.305 150 L HA 0.496 4.838 4.340 0.002 0.000 0.284 150 L C -0.564 176.411 176.870 0.175 0.000 1.013 150 L CA -0.669 54.259 54.840 0.146 0.000 0.819 150 L CB 1.806 43.911 42.059 0.077 0.000 1.227 150 L HN 0.508 nan 8.230 nan 0.000 0.417 151 K N 0.951 121.442 120.400 0.152 0.000 2.182 151 K HA 0.315 4.637 4.320 0.002 0.000 0.262 151 K C 1.030 177.699 176.600 0.114 0.000 0.957 151 K CA -0.361 56.006 56.287 0.133 0.000 0.842 151 K CB 1.835 34.405 32.500 0.117 0.000 1.099 151 K HN 0.682 nan 8.250 nan 0.000 0.438 152 T N -0.381 114.232 114.554 0.098 0.000 2.737 152 T HA 0.004 4.356 4.350 0.002 0.000 0.265 152 T C 0.474 175.231 174.700 0.096 0.000 1.038 152 T CA 0.709 62.862 62.100 0.088 0.000 1.144 152 T CB -0.034 68.872 68.868 0.063 0.000 0.866 152 T HN 0.413 nan 8.240 nan 0.000 0.434 153 S N -0.176 115.582 115.700 0.097 0.000 2.638 153 S HA 0.513 4.984 4.470 0.002 0.000 0.274 153 S C 0.863 175.559 174.600 0.160 0.000 1.157 153 S CA -0.273 57.984 58.200 0.095 0.000 0.826 153 S CB 1.782 65.010 63.200 0.047 0.000 1.139 153 S HN 0.536 nan 8.310 nan 0.000 0.474 154 T N -2.188 112.465 114.554 0.165 0.000 3.040 154 T HA 0.422 4.773 4.350 0.002 0.000 0.252 154 T C 1.446 176.379 174.700 0.388 0.000 1.064 154 T CA 0.947 63.233 62.100 0.310 0.000 1.110 154 T CB -0.195 68.674 68.868 0.002 0.000 0.921 154 T HN 1.806 nan 8.240 nan 0.000 0.480 155 G N 0.621 109.512 108.800 0.152 0.000 2.176 155 G HA2 -0.188 3.774 3.960 0.002 0.000 0.232 155 G HA3 -0.188 3.774 3.960 0.002 0.000 0.232 155 G C 0.346 175.076 174.900 -0.282 0.000 0.986 155 G CA 0.121 45.195 45.100 -0.044 0.000 0.643 155 G HN 0.528 nan 8.290 nan 0.000 0.522 156 F N 1.337 121.245 119.950 -0.070 0.000 2.746 156 F HA 0.494 5.022 4.527 0.003 0.000 0.320 156 F C 1.830 177.560 175.800 -0.117 0.000 1.097 156 F CA -0.018 57.921 58.000 -0.102 0.000 1.195 156 F CB 0.620 39.521 39.000 -0.165 0.000 1.056 156 F HN 0.360 nan 8.300 nan 0.000 0.562 157 G N 0.508 109.309 108.800 0.002 0.000 2.531 157 G HA2 0.290 4.252 3.960 0.002 0.000 0.281 157 G HA3 0.290 4.252 3.960 0.002 0.000 0.281 157 G C -1.443 173.323 174.900 -0.223 0.000 1.382 157 G CA -0.770 44.251 45.100 -0.132 0.000 1.045 157 G HN -0.089 nan 8.290 nan 0.000 0.533 158 P HA 0.002 nan 4.420 nan 0.000 0.216 158 P C 0.521 177.697 177.300 -0.207 0.000 1.150 158 P CA 1.179 64.081 63.100 -0.330 0.000 0.843 158 P CB 0.088 31.489 31.700 -0.498 0.000 0.787 159 R N -3.538 116.846 120.500 -0.193 0.000 2.762 159 R HA 0.658 4.999 4.340 0.002 0.000 0.271 159 R C -0.179 176.064 176.300 -0.095 0.000 1.038 159 R CA -0.909 55.117 56.100 -0.124 0.000 0.906 159 R CB 0.183 30.420 30.300 -0.105 0.000 1.259 159 R HN -0.098 nan 8.270 nan 0.000 0.457 160 G N -0.103 108.655 108.800 -0.069 0.000 2.606 160 G HA2 0.573 4.535 3.960 0.002 0.000 0.262 160 G HA3 0.573 4.535 3.960 0.002 0.000 0.262 160 G C -0.608 174.277 174.900 -0.026 0.000 1.394 160 G CA -0.592 44.481 45.100 -0.045 0.000 1.044 160 G HN 0.721 nan 8.290 nan 0.000 0.553 161 A N -0.416 122.398 122.820 -0.011 0.000 2.462 161 A HA 0.534 4.855 4.320 0.002 0.000 0.243 161 A C 0.769 178.349 177.584 -0.006 0.000 1.076 161 A CA 0.554 52.592 52.037 0.001 0.000 0.773 161 A CB -0.042 18.964 19.000 0.009 0.000 1.010 161 A HN 1.635 nan 8.150 nan 0.000 0.493 162 S N 1.664 117.364 115.700 0.000 0.000 2.568 162 S HA 0.560 5.032 4.470 0.002 0.000 0.302 162 S C 0.695 175.296 174.600 0.001 0.000 1.082 162 S CA -0.795 57.403 58.200 -0.003 0.000 1.009 162 S CB 1.074 64.273 63.200 -0.003 0.000 1.069 162 S HN 0.543 nan 8.310 nan 0.000 0.500 163 L N 0.675 121.896 121.223 -0.002 0.000 2.131 163 L HA -0.084 4.258 4.340 0.002 0.000 0.210 163 L C 2.377 179.248 176.870 0.002 0.000 1.092 163 L CA 1.308 56.147 54.840 -0.002 0.000 0.759 163 L CB -0.620 41.435 42.059 -0.005 0.000 0.903 163 L HN 0.682 nan 8.230 nan 0.000 0.435 164 E N 0.150 120.352 120.200 0.004 0.000 2.077 164 E HA -0.197 4.154 4.350 0.002 0.000 0.193 164 E C 1.826 178.435 176.600 0.014 0.000 0.989 164 E CA 1.135 57.539 56.400 0.008 0.000 0.800 164 E CB -0.259 29.446 29.700 0.009 0.000 0.746 164 E HN 0.368 nan 8.360 nan 0.000 0.452 165 D N -0.192 120.219 120.400 0.018 0.000 2.092 165 D HA -0.135 4.507 4.640 0.002 0.000 0.193 165 D C 2.042 178.357 176.300 0.025 0.000 0.994 165 D CA 1.129 55.146 54.000 0.028 0.000 0.828 165 D CB -0.383 40.438 40.800 0.034 0.000 0.963 165 D HN 0.035 nan 8.370 nan 0.000 0.450 166 V N 1.607 121.532 119.914 0.019 0.000 2.287 166 V HA -0.265 3.856 4.120 0.002 0.000 0.248 166 V C 2.582 178.682 176.094 0.009 0.000 1.053 166 V CA 1.962 64.271 62.300 0.016 0.000 1.027 166 V CB -0.930 30.899 31.823 0.010 0.000 0.646 166 V HN 0.196 nan 8.190 nan 0.000 0.447 167 A N -0.174 122.649 122.820 0.005 0.000 1.908 167 A HA -0.222 4.100 4.320 0.002 0.000 0.218 167 A C 2.183 179.769 177.584 0.003 0.000 1.181 167 A CA 2.253 54.291 52.037 0.001 0.000 0.627 167 A CB -0.619 18.381 19.000 0.001 0.000 0.818 167 A HN 0.466 nan 8.150 nan 0.000 0.445 168 L N -0.231 120.997 121.223 0.009 0.000 2.017 168 L HA -0.087 4.254 4.340 0.002 0.000 0.208 168 L C 2.278 179.153 176.870 0.008 0.000 1.073 168 L CA 1.700 56.546 54.840 0.010 0.000 0.745 168 L CB -0.518 41.551 42.059 0.017 0.000 0.894 168 L HN 0.403 nan 8.230 nan 0.000 0.432 169 L N -1.678 119.552 121.223 0.013 0.000 2.083 169 L HA -0.191 4.151 4.340 0.002 0.000 0.209 169 L C 2.427 179.296 176.870 -0.001 0.000 1.083 169 L CA 0.936 55.782 54.840 0.011 0.000 0.752 169 L CB -0.655 41.418 42.059 0.024 0.000 0.899 169 L HN 0.129 nan 8.230 nan 0.000 0.433 170 V N -0.165 119.746 119.914 -0.005 0.000 2.358 170 V HA -0.275 3.847 4.120 0.002 0.000 0.246 170 V C 2.671 178.756 176.094 -0.015 0.000 1.047 170 V CA 1.797 64.087 62.300 -0.016 0.000 1.035 170 V CB -0.611 31.202 31.823 -0.016 0.000 0.658 170 V HN 0.440 nan 8.190 nan 0.000 0.452 171 R N -0.120 120.375 120.500 -0.009 0.000 2.073 171 R HA -0.133 4.209 4.340 0.002 0.000 0.234 171 R C 2.200 178.495 176.300 -0.009 0.000 1.134 171 R CA 1.748 57.843 56.100 -0.008 0.000 0.952 171 R CB -0.300 29.998 30.300 -0.004 0.000 0.850 171 R HN 0.383 nan 8.270 nan 0.000 0.433 172 V N 1.039 120.949 119.914 -0.007 0.000 2.358 172 V HA -0.194 3.927 4.120 0.002 0.000 0.246 172 V C 2.483 178.570 176.094 -0.012 0.000 1.047 172 V CA 1.832 64.128 62.300 -0.007 0.000 1.035 172 V CB -0.732 31.088 31.823 -0.004 0.000 0.658 172 V HN 0.548 nan 8.190 nan 0.000 0.452 173 A N -1.319 121.491 122.820 -0.017 0.000 1.908 173 A HA -0.243 4.079 4.320 0.002 0.000 0.218 173 A C 1.425 178.992 177.584 -0.028 0.000 1.181 173 A CA 1.411 53.432 52.037 -0.026 0.000 0.627 173 A CB -0.365 18.611 19.000 -0.040 0.000 0.818 173 A HN 0.591 nan 8.150 nan 0.000 0.445 174 Q N -2.729 117.055 119.800 -0.025 0.000 2.453 174 Q HA -0.250 4.091 4.340 0.002 0.000 0.294 174 Q C 0.909 176.891 176.000 -0.029 0.000 1.295 174 Q CA 1.472 57.261 55.803 -0.023 0.000 0.853 174 Q CB -2.399 26.329 28.738 -0.017 0.000 1.193 174 Q HN 1.851 nan 8.270 nan 0.000 0.461 175 G N -0.618 108.157 108.800 -0.041 0.000 2.184 175 G HA2 -0.411 3.551 3.960 0.002 0.000 0.264 175 G HA3 -0.411 3.551 3.960 0.002 0.000 0.264 175 G C 0.896 175.762 174.900 -0.056 0.000 0.975 175 G CA 0.705 45.775 45.100 -0.050 0.000 0.642 175 G HN 0.472 nan 8.290 nan 0.000 0.536 176 R N 0.278 120.748 120.500 -0.050 0.000 2.236 176 R HA 0.505 4.847 4.340 0.002 0.000 0.208 176 R C 1.136 177.395 176.300 -0.067 0.000 1.036 176 R CA 1.181 57.253 56.100 -0.046 0.000 1.001 176 R CB 0.144 30.426 30.300 -0.030 0.000 0.896 176 R HN 0.886 nan 8.270 nan 0.000 0.464 177 A N 0.170 122.931 122.820 -0.099 0.000 2.612 177 A HA 0.386 4.707 4.320 0.002 0.000 0.293 177 A C -1.336 176.099 177.584 -0.249 0.000 1.075 177 A CA -0.818 51.124 52.037 -0.158 0.000 0.680 177 A CB 1.413 20.359 19.000 -0.091 0.000 1.279 177 A HN 0.031 nan 8.150 nan 0.000 0.411 178 Q N -0.316 119.179 119.800 -0.508 0.000 2.199 178 Q HA 0.671 5.013 4.340 0.002 0.000 0.232 178 Q C -0.916 174.866 176.000 -0.364 0.000 0.969 178 Q CA -0.803 54.619 55.803 -0.634 0.000 0.925 178 Q CB 1.924 29.849 28.738 -1.354 0.000 1.198 178 Q HN 0.511 nan 8.270 nan 0.000 0.494 179 V N 1.243 121.093 119.914 -0.106 0.000 2.540 179 V HA 0.359 4.480 4.120 0.002 0.000 0.302 179 V C -0.692 175.564 176.094 0.270 0.000 1.035 179 V CA -0.732 61.633 62.300 0.109 0.000 0.873 179 V CB 1.712 33.562 31.823 0.045 0.000 0.992 179 V HN 0.572 nan 8.190 nan 0.000 0.428 180 K N 3.543 124.126 120.400 0.304 0.000 2.307 180 K HA 0.782 5.103 4.320 0.002 0.000 0.263 180 K C -0.411 176.253 176.600 0.108 0.000 0.973 180 K CA -0.439 55.969 56.287 0.203 0.000 0.846 180 K CB 1.548 34.118 32.500 0.116 0.000 1.100 180 K HN 0.837 nan 8.250 nan 0.000 0.438 181 A N 3.087 125.949 122.820 0.070 0.000 2.289 181 A HA 0.730 5.052 4.320 0.002 0.000 0.298 181 A C -0.858 176.743 177.584 0.028 0.000 1.208 181 A CA -0.444 51.619 52.037 0.043 0.000 0.845 181 A CB 0.907 19.921 19.000 0.024 0.000 1.125 181 A HN 0.801 nan 8.150 nan 0.000 0.517 182 A N 1.643 124.481 122.820 0.029 0.000 2.515 182 A HA 0.922 5.244 4.320 0.002 0.000 0.298 182 A C 0.159 177.749 177.584 0.011 0.000 1.059 182 A CA -0.068 51.982 52.037 0.020 0.000 0.698 182 A CB 1.147 20.173 19.000 0.042 0.000 1.289 182 A HN 2.813 nan 8.150 nan 0.000 0.404 183 G N -0.260 108.534 108.800 -0.010 0.000 3.190 183 G HA2 0.485 4.446 3.960 0.002 0.000 0.686 183 G HA3 0.485 4.446 3.960 0.002 0.000 0.686 183 G C 1.264 176.136 174.900 -0.045 0.000 1.033 183 G CA 0.818 45.898 45.100 -0.034 0.000 0.797 183 G HN 2.875 nan 8.290 nan 0.000 0.567 184 G N 0.249 109.011 108.800 -0.063 0.000 2.155 184 G HA2 -0.192 3.769 3.960 0.002 0.000 0.257 184 G HA3 -0.192 3.769 3.960 0.002 0.000 0.257 184 G C 0.524 175.396 174.900 -0.047 0.000 0.983 184 G CA 0.671 45.736 45.100 -0.058 0.000 0.676 184 G HN 1.721 nan 8.290 nan 0.000 0.528 185 I N 0.536 121.079 120.570 -0.045 0.000 2.256 185 I HA 0.337 4.508 4.170 0.002 0.000 0.294 185 I C 1.387 177.477 176.117 -0.044 0.000 1.127 185 I CA -0.326 60.950 61.300 -0.039 0.000 1.247 185 I CB 0.671 38.650 38.000 -0.034 0.000 1.460 185 I HN 0.078 nan 8.210 nan 0.000 0.511 186 R N 3.013 123.488 120.500 -0.040 0.000 2.476 186 R HA 0.159 4.500 4.340 0.002 0.000 0.276 186 R C -0.706 175.576 176.300 -0.031 0.000 0.941 186 R CA -0.170 55.906 56.100 -0.041 0.000 1.088 186 R CB 0.300 30.575 30.300 -0.042 0.000 1.216 186 R HN 0.661 nan 8.270 nan 0.000 0.533 187 D N -1.839 118.546 120.400 -0.025 0.000 2.581 187 D HA 0.153 4.795 4.640 0.002 0.000 0.232 187 D C 0.260 176.552 176.300 -0.012 0.000 1.143 187 D CA -0.993 52.996 54.000 -0.017 0.000 0.881 187 D CB 1.312 42.102 40.800 -0.015 0.000 1.500 187 D HN -0.303 nan 8.370 nan 0.000 0.458 188 R N 0.219 120.716 120.500 -0.005 0.000 2.081 188 R HA -0.193 4.149 4.340 0.002 0.000 0.235 188 R C 1.693 177.992 176.300 -0.001 0.000 1.131 188 R CA 1.740 57.841 56.100 0.002 0.000 0.960 188 R CB -0.026 30.280 30.300 0.010 0.000 0.856 188 R HN 0.762 nan 8.270 nan 0.000 0.436 189 E N -0.669 119.529 120.200 -0.004 0.000 2.058 189 E HA -0.178 4.174 4.350 0.002 0.000 0.194 189 E C 1.408 178.002 176.600 -0.010 0.000 0.997 189 E CA 1.948 58.344 56.400 -0.006 0.000 0.801 189 E CB 0.006 29.702 29.700 -0.006 0.000 0.746 189 E HN 0.299 nan 8.360 nan 0.000 0.450 190 T N 0.535 115.081 114.554 -0.013 0.000 2.777 190 T HA -0.102 4.249 4.350 0.002 0.000 0.266 190 T C 1.844 176.534 174.700 -0.017 0.000 1.040 190 T CA 1.231 63.322 62.100 -0.016 0.000 1.141 190 T CB -0.331 68.526 68.868 -0.019 0.000 0.868 190 T HN 0.367 nan 8.240 nan 0.000 0.444 191 A N 1.408 124.219 122.820 -0.015 0.000 1.883 191 A HA -0.035 4.286 4.320 0.002 0.000 0.217 191 A C 2.304 179.874 177.584 -0.023 0.000 1.186 191 A CA 1.328 53.356 52.037 -0.015 0.000 0.624 191 A CB -0.919 18.078 19.000 -0.005 0.000 0.822 191 A HN 0.480 nan 8.150 nan 0.000 0.444 192 L N -1.289 119.923 121.223 -0.019 0.000 2.083 192 L HA -0.186 4.156 4.340 0.002 0.000 0.209 192 L C 2.877 179.728 176.870 -0.032 0.000 1.083 192 L CA 1.437 56.261 54.840 -0.027 0.000 0.752 192 L CB -0.484 41.567 42.059 -0.014 0.000 0.899 192 L HN 0.364 nan 8.230 nan 0.000 0.433 193 R N -0.790 119.696 120.500 -0.024 0.000 2.096 193 R HA -0.118 4.223 4.340 0.002 0.000 0.235 193 R C 2.342 178.626 176.300 -0.026 0.000 1.127 193 R CA 1.126 57.212 56.100 -0.022 0.000 0.968 193 R CB -0.204 30.086 30.300 -0.016 0.000 0.861 193 R HN 0.266 nan 8.270 nan 0.000 0.440 194 M N 0.479 120.063 119.600 -0.026 0.000 2.117 194 M HA -0.140 4.342 4.480 0.002 0.000 0.262 194 M C 2.287 178.564 176.300 -0.039 0.000 1.065 194 M CA 1.590 56.876 55.300 -0.024 0.000 1.114 194 M CB -0.678 31.911 32.600 -0.018 0.000 1.361 194 M HN 0.183 nan 8.290 nan 0.000 0.408 195 L N -0.496 120.687 121.223 -0.066 0.000 2.093 195 L HA -0.195 4.146 4.340 0.002 0.000 0.208 195 L C 2.548 179.366 176.870 -0.085 0.000 1.085 195 L CA 1.090 55.862 54.840 -0.113 0.000 0.755 195 L CB -0.677 41.264 42.059 -0.197 0.000 0.904 195 L HN 0.320 nan 8.230 nan 0.000 0.435 196 K N 0.715 121.079 120.400 -0.060 0.000 2.147 196 K HA -0.141 4.180 4.320 0.002 0.000 0.205 196 K C 1.977 178.558 176.600 -0.032 0.000 1.049 196 K CA 1.166 57.427 56.287 -0.042 0.000 0.936 196 K CB -0.013 32.469 32.500 -0.030 0.000 0.722 196 K HN 0.265 nan 8.250 nan 0.000 0.446 197 A N -0.088 122.715 122.820 -0.028 0.000 2.168 197 A HA 0.101 4.422 4.320 0.002 0.000 0.215 197 A C 1.434 179.006 177.584 -0.019 0.000 1.152 197 A CA 1.254 53.280 52.037 -0.019 0.000 0.716 197 A CB -0.298 18.694 19.000 -0.013 0.000 0.794 197 A HN 0.586 nan 8.150 nan 0.000 0.465 198 G N -2.825 105.958 108.800 -0.028 0.000 2.260 198 G HA2 0.220 4.181 3.960 0.002 0.000 0.179 198 G HA3 0.220 4.181 3.960 0.002 0.000 0.179 198 G C 0.360 175.245 174.900 -0.024 0.000 1.002 198 G CA 0.018 45.102 45.100 -0.027 0.000 0.677 198 G HN 1.401 nan 8.290 nan 0.000 0.486 199 A N 0.759 123.569 122.820 -0.018 0.000 2.425 199 A HA 0.707 5.028 4.320 0.002 0.000 0.249 199 A C 1.474 179.059 177.584 0.001 0.000 1.084 199 A CA 1.198 53.242 52.037 0.011 0.000 0.781 199 A CB 0.643 19.655 19.000 0.021 0.000 1.019 199 A HN 1.553 nan 8.150 nan 0.000 0.490 200 S N 0.687 116.436 115.700 0.083 0.000 2.512 200 S HA 0.344 4.816 4.470 0.002 0.000 0.216 200 S C 0.543 175.293 174.600 0.249 0.000 1.006 200 S CA -0.088 58.196 58.200 0.139 0.000 0.915 200 S CB 0.063 63.342 63.200 0.132 0.000 0.824 200 S HN 0.745 nan 8.310 nan 0.000 0.497 201 R N 0.336 120.965 120.500 0.214 0.000 2.725 201 R HA 0.725 5.067 4.340 0.002 0.000 0.277 201 R C -2.080 174.262 176.300 0.071 0.000 0.987 201 R CA -0.632 55.542 56.100 0.124 0.000 0.901 201 R CB 1.355 31.665 30.300 0.017 0.000 1.207 201 R HN 0.302 nan 8.270 nan 0.000 0.463 202 L N 2.175 123.422 121.223 0.041 0.000 2.385 202 L HA 0.650 4.991 4.340 0.002 0.000 0.273 202 L C 0.202 177.061 176.870 -0.017 0.000 0.990 202 L CA -1.185 53.663 54.840 0.014 0.000 0.821 202 L CB 2.404 44.471 42.059 0.012 0.000 1.279 202 L HN 0.814 nan 8.230 nan 0.000 0.412 203 G N 0.557 109.343 108.800 -0.022 0.000 2.356 203 G HA2 0.537 4.498 3.960 0.002 0.000 0.312 203 G HA3 0.537 4.498 3.960 0.002 0.000 0.312 203 G C -0.567 174.302 174.900 -0.052 0.000 1.096 203 G CA -0.122 44.955 45.100 -0.040 0.000 0.950 203 G HN 0.490 nan 8.290 nan 0.000 0.428 204 T N -0.419 114.083 114.554 -0.087 0.000 2.840 204 T HA 0.476 4.827 4.350 0.002 0.000 0.317 204 T C 0.926 175.543 174.700 -0.138 0.000 1.401 204 T CA 0.229 62.270 62.100 -0.098 0.000 1.028 204 T CB 1.380 70.195 68.868 -0.089 0.000 1.317 204 T HN 0.770 nan 8.240 nan 0.000 0.495 205 S N 0.682 116.304 115.700 -0.131 0.000 2.539 205 S HA 0.221 4.693 4.470 0.002 0.000 0.221 205 S C 1.093 175.639 174.600 -0.090 0.000 0.987 205 S CA -0.025 58.078 58.200 -0.161 0.000 0.929 205 S CB 0.226 63.335 63.200 -0.152 0.000 0.832 205 S HN 0.445 nan 8.310 nan 0.000 0.492 206 S N 1.373 117.024 115.700 -0.083 0.000 2.614 206 S HA 0.328 4.799 4.470 0.002 0.000 0.230 206 S C 1.834 176.381 174.600 -0.088 0.000 0.952 206 S CA 0.123 58.284 58.200 -0.066 0.000 0.949 206 S CB 0.011 63.175 63.200 -0.059 0.000 0.786 206 S HN 0.682 nan 8.310 nan 0.000 0.478 207 G N 2.171 110.872 108.800 -0.165 0.000 2.513 207 G HA2 -0.249 3.713 3.960 0.002 0.000 0.219 207 G HA3 -0.249 3.713 3.960 0.002 0.000 0.219 207 G C 1.380 176.227 174.900 -0.089 0.000 1.160 207 G CA 1.411 46.316 45.100 -0.324 0.000 0.767 207 G HN 0.446 nan 8.290 nan 0.000 0.571 208 V N 1.562 121.402 119.914 -0.124 0.000 2.255 208 V HA -0.191 3.930 4.120 0.002 0.000 0.247 208 V C 3.346 179.333 176.094 -0.177 0.000 1.051 208 V CA 2.314 64.424 62.300 -0.315 0.000 1.018 208 V CB -1.087 30.550 31.823 -0.310 0.000 0.641 208 V HN 0.525 nan 8.190 nan 0.000 0.445 209 A N -0.290 122.477 122.820 -0.088 0.000 1.902 209 A HA -0.132 4.189 4.320 0.002 0.000 0.217 209 A C 2.195 179.766 177.584 -0.022 0.000 1.181 209 A CA 1.709 53.720 52.037 -0.043 0.000 0.623 209 A CB -0.580 18.401 19.000 -0.031 0.000 0.818 209 A HN 0.524 nan 8.150 nan 0.000 0.443 210 L N -0.180 121.031 121.223 -0.020 0.000 2.127 210 L HA -0.103 4.238 4.340 0.002 0.000 0.211 210 L C 1.330 178.222 176.870 0.036 0.000 1.089 210 L CA 0.971 55.815 54.840 0.006 0.000 0.757 210 L CB -0.978 41.084 42.059 0.004 0.000 0.899 210 L HN 0.468 nan 8.230 nan 0.000 0.434 211 V N 0.000 119.941 119.914 0.045 0.000 2.409 211 V HA 0.000 4.121 4.120 0.002 0.000 0.244 211 V CA 0.000 62.346 62.300 0.077 0.000 1.235 211 V CB 0.000 31.900 31.823 0.129 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556