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 1p33_1_A DATA FIRST_RESID 5 DATA SEQUENCE TAPVALVTGA AKRLGSSIAE ALHAEGYTVC LHYHRSAADA STLAATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATASX XXXXXSVPVT LFSRCSALVD ACYMHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXDKE SLEVAAADLF GSNAIAPYFL DATA SEQUENCE IKAFAQRVAD TRAEQRGTSY SIVNMVDAMT SQPLLGYTMY TMAKEALEGL DATA SEQUENCE TRSAALELAS LQIRVNGVSP GLSVLPDDMP FSVQEDYRRK VPLYQRNSSA DATA SEQUENCE EEVSDVVIFL CSPKAKYITG TCIKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.618 174.700 -0.137 0.000 1.109 5 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 5 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 6 A N 4.069 126.781 122.820 -0.179 0.000 2.310 6 A HA 0.794 5.112 4.320 -0.003 0.000 0.299 6 A C -2.592 174.819 177.584 -0.288 0.000 1.147 6 A CA -1.539 50.347 52.037 -0.251 0.000 0.818 6 A CB -0.082 18.749 19.000 -0.282 0.000 1.096 6 A HN 0.670 nan 8.150 nan 0.000 0.495 7 P HA 0.213 nan 4.420 nan 0.000 0.266 7 P C -0.777 176.439 177.300 -0.140 0.000 1.195 7 P CA 0.183 63.124 63.100 -0.266 0.000 0.768 7 P CB 0.614 31.973 31.700 -0.569 0.000 0.838 8 V N 2.292 122.205 119.914 -0.002 0.000 2.581 8 V HA 0.751 4.868 4.120 -0.003 0.000 0.303 8 V C 0.084 176.296 176.094 0.196 0.000 1.041 8 V CA -0.675 61.636 62.300 0.017 0.000 0.907 8 V CB 1.614 33.470 31.823 0.055 0.000 0.994 8 V HN 0.622 nan 8.190 nan 0.000 0.442 9 A N 4.218 127.129 122.820 0.151 0.000 2.353 9 A HA 0.798 5.116 4.320 -0.003 0.000 0.299 9 A C -1.285 176.384 177.584 0.142 0.000 1.089 9 A CA -0.495 51.599 52.037 0.094 0.000 0.736 9 A CB 1.336 20.269 19.000 -0.113 0.000 1.195 9 A HN 0.857 nan 8.150 nan 0.000 0.447 10 L N 3.715 125.035 121.223 0.162 0.000 2.265 10 L HA 0.686 5.024 4.340 -0.003 0.000 0.289 10 L C -1.071 175.858 176.870 0.098 0.000 1.033 10 L CA -0.099 54.843 54.840 0.169 0.000 0.814 10 L CB 1.400 43.579 42.059 0.200 0.000 1.203 10 L HN 0.379 nan 8.230 nan 0.000 0.423 11 V N 4.199 124.180 119.914 0.111 0.000 2.326 11 V HA 0.379 4.497 4.120 -0.003 0.000 0.281 11 V C 0.284 176.456 176.094 0.131 0.000 1.015 11 V CA -0.449 61.901 62.300 0.084 0.000 0.823 11 V CB 1.429 33.298 31.823 0.077 0.000 1.009 11 V HN 0.880 nan 8.190 nan 0.000 0.436 12 T N 0.928 115.527 114.554 0.075 0.000 2.919 12 T HA 0.484 4.831 4.350 -0.003 0.000 0.302 12 T C 1.184 176.035 174.700 0.252 0.000 1.031 12 T CA 0.430 62.586 62.100 0.094 0.000 1.127 12 T CB 1.246 70.003 68.868 -0.184 0.000 0.952 12 T HN 1.814 nan 8.240 nan 0.000 0.540 13 G N 1.571 110.696 108.800 0.542 0.000 2.249 13 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.273 13 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.273 13 G C 0.758 175.779 174.900 0.202 0.000 1.036 13 G CA 0.013 45.301 45.100 0.314 0.000 0.824 13 G HN 1.579 nan 8.290 nan 0.000 0.504 14 A N -0.733 122.210 122.820 0.206 0.000 2.252 14 A HA 0.643 4.961 4.320 -0.003 0.000 0.207 14 A C 2.467 180.116 177.584 0.108 0.000 1.194 14 A CA 1.414 53.533 52.037 0.137 0.000 0.809 14 A CB -0.357 18.727 19.000 0.139 0.000 0.814 14 A HN 1.784 nan 8.150 nan 0.000 0.482 15 A N 0.646 123.537 122.820 0.119 0.000 1.883 15 A HA -0.009 4.309 4.320 -0.003 0.000 0.217 15 A C 1.419 179.022 177.584 0.031 0.000 1.186 15 A CA 1.734 53.808 52.037 0.061 0.000 0.624 15 A CB -0.144 18.893 19.000 0.061 0.000 0.822 15 A HN 0.686 nan 8.150 nan 0.000 0.444 16 K N -4.238 116.189 120.400 0.045 0.000 2.308 16 K HA 0.581 4.899 4.320 -0.003 0.000 0.268 16 K C 0.333 176.951 176.600 0.031 0.000 0.992 16 K CA -0.443 55.860 56.287 0.028 0.000 0.836 16 K CB 1.010 33.523 32.500 0.021 0.000 1.507 16 K HN 0.077 nan 8.250 nan 0.000 0.394 17 R N -0.724 119.788 120.500 0.020 0.000 3.852 17 R HA -0.292 4.045 4.340 -0.003 0.000 0.396 17 R C 1.812 178.120 176.300 0.013 0.000 0.269 17 R CA 2.365 58.473 56.100 0.014 0.000 1.262 17 R CB -1.903 28.406 30.300 0.016 0.000 0.922 17 R HN 0.584 nan 8.270 nan 0.000 0.581 18 L N -0.839 120.392 121.223 0.015 0.000 2.221 18 L HA 0.092 4.430 4.340 -0.003 0.000 0.202 18 L C 2.575 179.458 176.870 0.022 0.000 1.074 18 L CA 1.203 56.050 54.840 0.012 0.000 0.795 18 L CB -0.523 41.538 42.059 0.003 0.000 0.960 18 L HN 0.728 nan 8.230 nan 0.000 0.458 19 G N -0.494 108.328 108.800 0.036 0.000 2.440 19 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.218 19 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.218 19 G C 1.804 176.732 174.900 0.047 0.000 1.154 19 G CA 1.162 46.292 45.100 0.050 0.000 0.767 19 G HN 0.321 nan 8.290 nan 0.000 0.552 20 S N -0.045 115.680 115.700 0.042 0.000 2.382 20 S HA -0.135 4.333 4.470 -0.003 0.000 0.228 20 S C 2.582 177.196 174.600 0.022 0.000 1.027 20 S CA 1.903 60.121 58.200 0.031 0.000 0.991 20 S CB -0.446 62.767 63.200 0.021 0.000 0.823 20 S HN 0.364 nan 8.310 nan 0.000 0.469 21 S N 0.322 116.034 115.700 0.019 0.000 2.368 21 S HA 0.060 4.528 4.470 -0.003 0.000 0.224 21 S C 1.775 176.387 174.600 0.021 0.000 1.029 21 S CA 1.125 59.335 58.200 0.016 0.000 0.988 21 S CB -0.445 62.762 63.200 0.012 0.000 0.838 21 S HN 0.599 nan 8.310 nan 0.000 0.462 22 I N 1.482 122.064 120.570 0.019 0.000 2.202 22 I HA -0.112 4.056 4.170 -0.003 0.000 0.242 22 I C 2.832 178.958 176.117 0.016 0.000 1.091 22 I CA 1.038 62.345 61.300 0.012 0.000 1.368 22 I CB -0.608 37.394 38.000 0.003 0.000 1.058 22 I HN 0.361 nan 8.210 nan 0.000 0.410 23 A N 0.517 123.356 122.820 0.031 0.000 1.865 23 A HA -0.305 4.013 4.320 -0.003 0.000 0.217 23 A C 2.307 179.934 177.584 0.073 0.000 1.191 23 A CA 2.205 54.274 52.037 0.052 0.000 0.623 23 A CB -0.798 18.243 19.000 0.069 0.000 0.826 23 A HN 0.511 nan 8.150 nan 0.000 0.444 24 E N -0.316 119.912 120.200 0.047 0.000 2.110 24 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 24 E C 2.062 178.717 176.600 0.092 0.000 0.988 24 E CA 1.047 57.472 56.400 0.041 0.000 0.804 24 E CB -0.247 29.454 29.700 0.003 0.000 0.745 24 E HN 0.556 nan 8.360 nan 0.000 0.458 25 A N 0.760 123.621 122.820 0.069 0.000 1.898 25 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 25 A C 2.154 179.796 177.584 0.097 0.000 1.181 25 A CA 0.951 53.032 52.037 0.073 0.000 0.620 25 A CB -0.539 18.489 19.000 0.047 0.000 0.819 25 A HN 0.283 nan 8.150 nan 0.000 0.442 26 L N -1.237 120.025 121.223 0.065 0.000 2.046 26 L HA -0.209 4.128 4.340 -0.003 0.000 0.208 26 L C 2.730 179.731 176.870 0.218 0.000 1.077 26 L CA 1.605 56.474 54.840 0.050 0.000 0.747 26 L CB -0.781 41.172 42.059 -0.176 0.000 0.896 26 L HN 0.591 nan 8.230 nan 0.000 0.432 27 H N 0.702 119.824 119.070 0.087 0.000 2.353 27 H HA -0.196 4.358 4.556 -0.003 0.000 0.298 27 H C 2.069 177.438 175.328 0.068 0.000 1.103 27 H CA 1.796 57.891 56.048 0.078 0.000 1.293 27 H CB 0.279 30.071 29.762 0.050 0.000 1.372 27 H HN 0.339 nan 8.280 nan 0.000 0.501 28 A N 1.241 124.200 122.820 0.232 0.000 1.930 28 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 28 A C 2.169 179.796 177.584 0.072 0.000 1.175 28 A CA 1.342 53.469 52.037 0.151 0.000 0.627 28 A CB -0.186 18.891 19.000 0.129 0.000 0.815 28 A HN 0.405 nan 8.150 nan 0.000 0.443 29 E N -1.108 119.158 120.200 0.110 0.000 2.516 29 E HA 0.095 4.443 4.350 -0.003 0.000 0.199 29 E C 1.306 177.889 176.600 -0.027 0.000 1.069 29 E CA 0.780 57.235 56.400 0.090 0.000 0.876 29 E CB -0.207 29.628 29.700 0.223 0.000 0.843 29 E HN 0.826 nan 8.360 nan 0.000 0.530 30 G N 0.245 108.998 108.800 -0.079 0.000 2.201 30 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.212 30 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.212 30 G C -0.021 174.709 174.900 -0.282 0.000 0.994 30 G CA -0.278 44.695 45.100 -0.212 0.000 0.644 30 G HN 0.223 nan 8.290 nan 0.000 0.508 31 Y N 1.294 121.473 120.300 -0.201 0.000 2.480 31 Y HA 0.493 5.040 4.550 -0.005 0.000 0.338 31 Y C 1.279 176.990 175.900 -0.316 0.000 1.220 31 Y CA 1.168 59.141 58.100 -0.212 0.000 1.430 31 Y CB 1.044 39.436 38.460 -0.113 0.000 1.311 31 Y HN 0.035 nan 8.280 nan 0.000 0.575 32 T N 3.711 118.103 114.554 -0.270 0.000 2.799 32 T HA 0.524 4.872 4.350 -0.003 0.000 0.286 32 T C -1.119 173.362 174.700 -0.364 0.000 0.973 32 T CA -0.770 61.002 62.100 -0.548 0.000 1.035 32 T CB -0.096 68.044 68.868 -1.213 0.000 0.932 32 T HN 0.554 nan 8.240 nan 0.000 0.469 33 V N 3.518 123.401 119.914 -0.050 0.000 2.555 33 V HA 0.666 4.784 4.120 -0.003 0.000 0.302 33 V C -0.095 176.245 176.094 0.409 0.000 1.038 33 V CA -1.164 61.239 62.300 0.172 0.000 0.887 33 V CB 0.918 32.851 31.823 0.183 0.000 0.991 33 V HN 0.993 nan 8.190 nan 0.000 0.434 34 C N 7.296 126.843 119.300 0.412 0.000 2.225 34 C HA 0.601 5.059 4.460 -0.003 0.000 0.328 34 C C 0.205 175.347 174.990 0.254 0.000 1.187 34 C CA -0.650 58.594 59.018 0.375 0.000 1.665 34 C CB -1.452 26.502 27.740 0.356 0.000 2.253 34 C HN 0.914 nan 8.230 nan 0.000 0.497 35 L N 8.182 129.543 121.223 0.228 0.000 2.302 35 L HA 0.307 4.645 4.340 -0.003 0.000 0.285 35 L C 0.976 177.994 176.870 0.247 0.000 1.090 35 L CA -0.068 54.902 54.840 0.215 0.000 0.866 35 L CB -0.410 41.758 42.059 0.180 0.000 1.244 35 L HN 0.740 nan 8.230 nan 0.000 0.435 36 H N 4.595 123.747 119.070 0.138 0.000 2.615 36 H HA 0.325 4.879 4.556 -0.003 0.000 0.363 36 H C -1.238 174.184 175.328 0.158 0.000 1.148 36 H CA -0.094 55.999 56.048 0.074 0.000 1.401 36 H CB 1.367 31.145 29.762 0.027 0.000 1.461 36 H HN 0.512 nan 8.280 nan 0.000 0.588 37 Y N 1.247 120.967 120.300 -0.967 0.000 2.689 37 Y HA 0.267 4.815 4.550 -0.003 0.000 0.333 37 Y C -0.393 175.182 175.900 -0.541 0.000 1.208 37 Y CA -0.928 56.825 58.100 -0.579 0.000 1.055 37 Y CB 0.645 38.990 38.460 -0.191 0.000 1.304 37 Y HN 0.662 nan 8.280 nan 0.000 0.455 38 H N 0.473 119.484 119.070 -0.099 0.000 2.311 38 H HA 0.487 5.041 4.556 -0.003 0.000 0.289 38 H C 1.104 176.521 175.328 0.149 0.000 1.022 38 H CA 1.715 57.747 56.048 -0.027 0.000 1.416 38 H CB 0.511 30.322 29.762 0.082 0.000 1.480 38 H HN 0.716 nan 8.280 nan 0.000 0.609 39 R N -0.395 120.099 120.500 -0.010 0.000 2.191 39 R HA 0.268 4.606 4.340 -0.003 0.000 0.196 39 R C 0.684 176.999 176.300 0.024 0.000 0.991 39 R CA 0.605 56.646 56.100 -0.099 0.000 1.075 39 R CB 0.348 30.559 30.300 -0.147 0.000 1.040 39 R HN 0.021 nan 8.270 nan 0.000 0.526 40 S N 2.029 117.759 115.700 0.049 0.000 3.902 40 S HA 0.061 4.529 4.470 -0.003 0.000 0.176 40 S C 1.096 175.481 174.600 -0.359 0.000 1.153 40 S CA -0.016 58.138 58.200 -0.077 0.000 0.954 40 S CB 0.235 63.420 63.200 -0.024 0.000 1.530 40 S HN 0.354 nan 8.310 nan 0.000 0.445 41 A N 2.360 124.934 122.820 -0.411 0.000 1.877 41 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 41 A C 2.370 179.690 177.584 -0.441 0.000 1.186 41 A CA 1.528 53.148 52.037 -0.694 0.000 0.620 41 A CB -1.032 17.802 19.000 -0.277 0.000 0.822 41 A HN 0.698 nan 8.150 nan 0.000 0.443 42 A N 0.332 123.008 122.820 -0.241 0.000 1.859 42 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 42 A C 1.812 179.299 177.584 -0.162 0.000 1.198 42 A CA 2.079 54.019 52.037 -0.161 0.000 0.629 42 A CB -0.845 18.094 19.000 -0.102 0.000 0.830 42 A HN 0.486 nan 8.150 nan 0.000 0.446 43 D N -0.072 120.235 120.400 -0.154 0.000 2.123 43 D HA -0.095 4.543 4.640 -0.003 0.000 0.196 43 D C 2.236 178.458 176.300 -0.130 0.000 0.992 43 D CA 1.597 55.528 54.000 -0.114 0.000 0.833 43 D CB -0.538 40.215 40.800 -0.079 0.000 0.954 43 D HN 0.450 nan 8.370 nan 0.000 0.455 44 A N 0.675 123.359 122.820 -0.226 0.000 1.908 44 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 44 A C 2.483 179.990 177.584 -0.129 0.000 1.181 44 A CA 1.982 53.903 52.037 -0.194 0.000 0.627 44 A CB -0.534 18.210 19.000 -0.425 0.000 0.818 44 A HN 0.179 nan 8.150 nan 0.000 0.445 45 S N -0.477 115.121 115.700 -0.170 0.000 2.368 45 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 45 S C 2.030 176.595 174.600 -0.058 0.000 1.029 45 S CA 1.681 59.825 58.200 -0.094 0.000 0.988 45 S CB -0.593 62.546 63.200 -0.101 0.000 0.838 45 S HN 0.694 nan 8.310 nan 0.000 0.462 46 T N 2.654 117.168 114.554 -0.067 0.000 2.759 46 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 46 T C 1.718 176.395 174.700 -0.037 0.000 1.042 46 T CA 1.016 63.088 62.100 -0.046 0.000 1.140 46 T CB -0.368 68.471 68.868 -0.048 0.000 0.864 46 T HN 0.138 nan 8.240 nan 0.000 0.455 47 L N 1.371 122.571 121.223 -0.039 0.000 2.023 47 L HA 0.209 4.547 4.340 -0.003 0.000 0.205 47 L C 2.684 179.539 176.870 -0.025 0.000 1.073 47 L CA 1.815 56.636 54.840 -0.032 0.000 0.745 47 L CB -1.176 40.870 42.059 -0.020 0.000 0.900 47 L HN 0.214 nan 8.230 nan 0.000 0.435 48 A N -0.477 122.342 122.820 -0.002 0.000 1.986 48 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 48 A C 2.421 180.017 177.584 0.020 0.000 1.171 48 A CA 1.982 54.037 52.037 0.029 0.000 0.640 48 A CB -1.148 17.878 19.000 0.044 0.000 0.811 48 A HN 0.591 nan 8.150 nan 0.000 0.451 49 A N -0.825 121.995 122.820 0.001 0.000 1.845 49 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 49 A C 2.342 179.924 177.584 -0.003 0.000 1.195 49 A CA 2.395 54.433 52.037 0.003 0.000 0.616 49 A CB -1.455 17.540 19.000 -0.008 0.000 0.832 49 A HN 0.446 nan 8.150 nan 0.000 0.443 50 T N 0.879 115.419 114.554 -0.024 0.000 2.652 50 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 50 T C 1.854 176.514 174.700 -0.066 0.000 1.039 50 T CA 1.622 63.699 62.100 -0.039 0.000 1.153 50 T CB -0.525 68.311 68.868 -0.053 0.000 0.863 50 T HN 0.351 nan 8.240 nan 0.000 0.428 51 L N 1.114 122.266 121.223 -0.118 0.000 2.017 51 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 51 L C 2.449 179.325 176.870 0.010 0.000 1.073 51 L CA 1.174 55.869 54.840 -0.242 0.000 0.745 51 L CB -0.690 41.177 42.059 -0.320 0.000 0.894 51 L HN 0.257 nan 8.230 nan 0.000 0.432 52 N N 0.126 118.867 118.700 0.069 0.000 2.573 52 N HA -0.066 4.672 4.740 -0.003 0.000 0.187 52 N C 1.576 177.138 175.510 0.087 0.000 1.107 52 N CA 1.070 54.192 53.050 0.121 0.000 0.918 52 N CB 0.159 38.716 38.487 0.117 0.000 0.966 52 N HN 0.318 nan 8.380 nan 0.000 0.448 53 A N 0.572 123.424 122.820 0.053 0.000 2.081 53 A HA 0.077 4.395 4.320 -0.003 0.000 0.214 53 A C 2.134 179.748 177.584 0.051 0.000 1.158 53 A CA 0.351 52.413 52.037 0.042 0.000 0.724 53 A CB 0.098 19.110 19.000 0.020 0.000 0.826 53 A HN 0.139 nan 8.150 nan 0.000 0.463 54 R N -1.109 119.431 120.500 0.068 0.000 2.210 54 R HA 0.228 4.566 4.340 -0.003 0.000 0.203 54 R C -0.222 176.148 176.300 0.117 0.000 1.010 54 R CA 0.484 56.639 56.100 0.092 0.000 1.008 54 R CB 0.239 30.610 30.300 0.119 0.000 0.923 54 R HN 0.242 nan 8.270 nan 0.000 0.469 55 R N -0.047 120.539 120.500 0.143 0.000 2.572 55 R HA 0.231 4.569 4.340 -0.003 0.000 0.273 55 R C -2.923 173.457 176.300 0.133 0.000 1.168 55 R CA -1.779 54.393 56.100 0.120 0.000 1.021 55 R CB 2.298 32.661 30.300 0.105 0.000 1.249 55 R HN -0.120 nan 8.270 nan 0.000 0.423 56 P HA -0.034 nan 4.420 nan 0.000 0.267 56 P C -0.291 177.108 177.300 0.165 0.000 1.200 56 P CA 0.087 63.258 63.100 0.118 0.000 0.772 56 P CB 0.446 32.198 31.700 0.086 0.000 0.855 57 N N 0.799 119.630 118.700 0.218 0.000 2.707 57 N HA -0.205 4.533 4.740 -0.003 0.000 0.253 57 N C 0.227 176.012 175.510 0.459 0.000 0.998 57 N CA 1.133 54.398 53.050 0.359 0.000 0.751 57 N CB -1.217 37.474 38.487 0.340 0.000 0.920 57 N HN 0.342 nan 8.380 nan 0.000 0.539 58 S N -2.233 113.680 115.700 0.356 0.000 2.540 58 S HA 0.643 5.111 4.470 -0.003 0.000 0.218 58 S C 0.381 175.209 174.600 0.380 0.000 0.977 58 S CA 0.213 58.560 58.200 0.246 0.000 0.918 58 S CB 0.801 64.137 63.200 0.226 0.000 0.806 58 S HN 0.742 nan 8.310 nan 0.000 0.496 59 A N 1.207 124.358 122.820 0.552 0.000 2.577 59 A HA 0.716 5.033 4.320 -0.003 0.000 0.297 59 A C -0.877 176.937 177.584 0.383 0.000 1.060 59 A CA -0.999 51.357 52.037 0.531 0.000 0.697 59 A CB 0.746 19.932 19.000 0.310 0.000 1.281 59 A HN 0.828 nan 8.150 nan 0.000 0.402 60 I N -1.193 119.557 120.570 0.299 0.000 3.264 60 I HA 0.972 5.140 4.170 -0.003 0.000 0.315 60 I C -0.236 175.925 176.117 0.073 0.000 1.154 60 I CA -0.746 60.562 61.300 0.014 0.000 0.962 60 I CB 2.410 40.184 38.000 -0.377 0.000 1.265 60 I HN 0.774 nan 8.210 nan 0.000 0.463 61 T N 0.131 114.707 114.554 0.036 0.000 2.907 61 T HA 0.840 5.188 4.350 -0.003 0.000 0.292 61 T C -0.875 173.875 174.700 0.084 0.000 1.043 61 T CA -0.682 61.498 62.100 0.134 0.000 1.003 61 T CB 1.887 70.886 68.868 0.219 0.000 1.084 61 T HN 0.655 nan 8.240 nan 0.000 0.483 62 V N 1.919 121.865 119.914 0.054 0.000 2.777 62 V HA 0.533 4.651 4.120 -0.003 0.000 0.306 62 V C -0.911 174.900 176.094 -0.471 0.000 1.112 62 V CA -0.897 61.345 62.300 -0.095 0.000 0.917 62 V CB 1.857 33.678 31.823 -0.004 0.000 1.018 62 V HN 1.034 nan 8.190 nan 0.000 0.426 63 Q N 2.806 122.259 119.800 -0.578 0.000 2.271 63 Q HA 0.836 5.174 4.340 -0.003 0.000 0.258 63 Q C -0.811 175.005 176.000 -0.307 0.000 0.936 63 Q CA -0.326 54.941 55.803 -0.892 0.000 0.909 63 Q CB 1.941 30.271 28.738 -0.680 0.000 1.253 63 Q HN 1.131 nan 8.270 nan 0.000 0.440 64 A N 3.837 126.555 122.820 -0.169 0.000 2.547 64 A HA 0.260 4.577 4.320 -0.003 0.000 0.298 64 A C -1.489 176.228 177.584 0.221 0.000 1.062 64 A CA -0.764 51.335 52.037 0.104 0.000 0.748 64 A CB 1.182 20.280 19.000 0.164 0.000 1.288 64 A HN 0.692 nan 8.150 nan 0.000 0.396 65 D N 2.477 122.964 120.400 0.144 0.000 2.317 65 D HA 0.339 4.977 4.640 -0.003 0.000 0.252 65 D C 0.521 176.795 176.300 -0.044 0.000 1.174 65 D CA -0.052 53.899 54.000 -0.081 0.000 0.866 65 D CB 0.860 41.698 40.800 0.063 0.000 1.127 65 D HN 0.456 nan 8.370 nan 0.000 0.467 66 L N 2.478 123.649 121.223 -0.086 0.000 2.592 66 L HA 0.074 4.412 4.340 -0.003 0.000 0.227 66 L C 1.282 178.165 176.870 0.022 0.000 1.127 66 L CA -0.155 54.681 54.840 -0.007 0.000 0.884 66 L CB -0.032 42.018 42.059 -0.016 0.000 1.065 66 L HN 0.246 nan 8.230 nan 0.000 0.457 67 S N 0.941 116.635 115.700 -0.011 0.000 2.549 67 S HA -0.043 4.425 4.470 -0.003 0.000 0.286 67 S C 0.678 175.329 174.600 0.084 0.000 1.314 67 S CA -0.421 57.806 58.200 0.044 0.000 1.062 67 S CB 0.277 63.501 63.200 0.040 0.000 0.865 67 S HN 0.326 nan 8.310 nan 0.000 0.498 68 N N 3.682 122.452 118.700 0.117 0.000 2.950 68 N HA 0.149 4.887 4.740 -0.003 0.000 0.313 68 N C -0.504 175.070 175.510 0.106 0.000 1.213 68 N CA -0.072 53.060 53.050 0.137 0.000 1.184 68 N CB -0.575 38.002 38.487 0.150 0.000 1.454 68 N HN 0.464 nan 8.380 nan 0.000 0.532 69 V N -1.409 118.558 119.914 0.089 0.000 3.078 69 V HA 0.911 5.029 4.120 -0.003 0.000 0.311 69 V C -0.122 176.008 176.094 0.060 0.000 1.138 69 V CA -1.472 60.871 62.300 0.071 0.000 1.007 69 V CB 1.250 33.114 31.823 0.069 0.000 1.045 69 V HN 0.257 nan 8.190 nan 0.000 0.432 70 A N 2.030 124.879 122.820 0.049 0.000 2.331 70 A HA 0.807 5.125 4.320 -0.003 0.000 0.283 70 A C 0.476 178.082 177.584 0.036 0.000 1.142 70 A CA 0.238 52.297 52.037 0.038 0.000 0.812 70 A CB 0.239 19.257 19.000 0.031 0.000 1.074 70 A HN 1.588 nan 8.150 nan 0.000 0.497 71 T N -0.532 114.041 114.554 0.030 0.000 2.950 71 T HA 0.653 5.001 4.350 -0.003 0.000 0.288 71 T C 1.302 176.015 174.700 0.022 0.000 1.035 71 T CA -0.148 61.970 62.100 0.031 0.000 1.028 71 T CB 1.420 70.308 68.868 0.033 0.000 1.109 71 T HN 1.350 nan 8.240 nan 0.000 0.514 72 A N 1.896 124.730 122.820 0.023 0.000 2.067 72 A HA 0.143 4.461 4.320 -0.003 0.000 0.218 72 A C 1.392 178.983 177.584 0.012 0.000 1.395 72 A CA 2.206 54.254 52.037 0.017 0.000 0.821 72 A CB -1.533 17.478 19.000 0.018 0.000 0.822 72 A HN 2.038 nan 8.150 nan 0.000 0.502 81 V N 3.674 123.591 119.914 0.006 0.000 2.928 81 V HA 0.417 4.535 4.120 -0.003 0.000 0.307 81 V C -2.700 173.398 176.094 0.008 0.000 1.105 81 V CA -0.581 61.723 62.300 0.007 0.000 1.223 81 V CB -0.668 31.160 31.823 0.007 0.000 0.930 81 V HN 0.591 nan 8.190 nan 0.000 0.499 82 P HA 0.138 nan 4.420 nan 0.000 0.266 82 P C -0.830 176.476 177.300 0.011 0.000 1.193 82 P CA 0.152 63.260 63.100 0.013 0.000 0.770 82 P CB 0.403 32.112 31.700 0.016 0.000 0.836 83 V N 2.725 122.644 119.914 0.009 0.000 2.350 83 V HA 0.230 4.348 4.120 -0.003 0.000 0.276 83 V C 0.829 176.925 176.094 0.003 0.000 1.028 83 V CA -0.532 61.768 62.300 0.001 0.000 0.860 83 V CB 0.642 32.461 31.823 -0.007 0.000 0.990 83 V HN 0.652 nan 8.190 nan 0.000 0.453 84 T N 2.250 116.805 114.554 0.003 0.000 2.802 84 T HA 0.212 4.560 4.350 -0.003 0.000 0.305 84 T C 1.118 175.805 174.700 -0.021 0.000 1.053 84 T CA -0.315 61.788 62.100 0.004 0.000 1.058 84 T CB 0.835 69.708 68.868 0.009 0.000 0.988 84 T HN 0.418 nan 8.240 nan 0.000 0.539 85 L N 0.708 121.929 121.223 -0.003 0.000 2.083 85 L HA 0.067 4.405 4.340 -0.003 0.000 0.209 85 L C 2.053 178.846 176.870 -0.129 0.000 1.083 85 L CA 1.593 56.439 54.840 0.010 0.000 0.752 85 L CB -1.413 40.734 42.059 0.148 0.000 0.899 85 L HN 0.777 nan 8.230 nan 0.000 0.433 86 F N 0.058 119.672 119.950 -0.560 0.000 2.069 86 F HA -0.238 4.284 4.527 -0.008 0.000 0.298 86 F C 2.488 178.084 175.800 -0.340 0.000 1.113 86 F CA 1.932 59.419 58.000 -0.856 0.000 1.214 86 F CB -0.859 37.520 39.000 -1.034 0.000 0.978 86 F HN 0.141 nan 8.300 nan 0.000 0.474 87 S N 1.035 116.538 115.700 -0.328 0.000 2.359 87 S HA -0.259 4.209 4.470 -0.003 0.000 0.222 87 S C 2.017 176.453 174.600 -0.272 0.000 1.038 87 S CA 1.727 59.742 58.200 -0.307 0.000 1.051 87 S CB -0.498 62.640 63.200 -0.104 0.000 0.944 87 S HN 0.402 nan 8.310 nan 0.000 0.433 88 R N 0.186 120.589 120.500 -0.162 0.000 2.096 88 R HA -0.142 4.196 4.340 -0.003 0.000 0.240 88 R C 2.585 178.810 176.300 -0.124 0.000 1.139 88 R CA 1.627 57.665 56.100 -0.102 0.000 0.952 88 R CB -1.134 29.142 30.300 -0.040 0.000 0.854 88 R HN 0.419 nan 8.270 nan 0.000 0.436 89 C N -0.249 118.954 119.300 -0.162 0.000 2.418 89 C HA -0.142 4.316 4.460 -0.003 0.000 0.280 89 C C 3.130 178.012 174.990 -0.180 0.000 1.223 89 C CA 1.411 60.356 59.018 -0.122 0.000 1.736 89 C CB -0.928 26.792 27.740 -0.034 0.000 2.056 89 C HN 0.590 nan 8.230 nan 0.000 0.459 90 S N 0.472 115.931 115.700 -0.402 0.000 2.387 90 S HA -0.188 4.279 4.470 -0.003 0.000 0.230 90 S C 1.928 176.412 174.600 -0.193 0.000 1.035 90 S CA 1.801 59.783 58.200 -0.363 0.000 1.014 90 S CB -0.355 62.443 63.200 -0.669 0.000 0.836 90 S HN 0.618 nan 8.310 nan 0.000 0.466 91 A N 1.122 123.832 122.820 -0.183 0.000 1.972 91 A HA 0.088 4.406 4.320 -0.003 0.000 0.219 91 A C 2.244 179.806 177.584 -0.036 0.000 1.169 91 A CA 1.214 53.194 52.037 -0.095 0.000 0.635 91 A CB -0.702 18.245 19.000 -0.088 0.000 0.810 91 A HN 0.586 nan 8.150 nan 0.000 0.446 92 L N -0.301 120.904 121.223 -0.029 0.000 2.046 92 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 92 L C 2.512 179.427 176.870 0.074 0.000 1.077 92 L CA 1.429 56.283 54.840 0.023 0.000 0.747 92 L CB -0.277 41.791 42.059 0.015 0.000 0.896 92 L HN 0.303 nan 8.230 nan 0.000 0.432 93 V N -0.459 119.504 119.914 0.082 0.000 2.307 93 V HA -0.287 3.831 4.120 -0.003 0.000 0.245 93 V C 2.000 178.225 176.094 0.219 0.000 1.045 93 V CA 1.892 64.298 62.300 0.177 0.000 1.024 93 V CB -0.629 31.289 31.823 0.157 0.000 0.651 93 V HN 0.427 nan 8.190 nan 0.000 0.449 94 D N 0.531 120.996 120.400 0.109 0.000 2.265 94 D HA -0.122 4.516 4.640 -0.003 0.000 0.208 94 D C 2.132 178.512 176.300 0.133 0.000 0.977 94 D CA 1.471 55.536 54.000 0.108 0.000 0.871 94 D CB -0.264 40.541 40.800 0.009 0.000 0.925 94 D HN 0.465 nan 8.370 nan 0.000 0.485 95 A N -0.042 122.835 122.820 0.095 0.000 1.930 95 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 95 A C 2.456 180.086 177.584 0.078 0.000 1.175 95 A CA 1.013 53.082 52.037 0.053 0.000 0.627 95 A CB -0.785 18.225 19.000 0.017 0.000 0.815 95 A HN 0.348 nan 8.150 nan 0.000 0.443 96 C N -2.199 117.193 119.300 0.153 0.000 2.446 96 C HA -0.054 4.404 4.460 -0.003 0.000 0.277 96 C C 2.486 177.546 174.990 0.116 0.000 1.275 96 C CA 0.845 59.970 59.018 0.178 0.000 1.727 96 C CB -1.557 26.305 27.740 0.204 0.000 2.010 96 C HN 0.710 nan 8.230 nan 0.000 0.486 97 Y N 0.414 120.776 120.300 0.103 0.000 2.263 97 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 97 Y C 2.594 178.526 175.900 0.054 0.000 1.130 97 Y CA 1.356 59.502 58.100 0.077 0.000 1.179 97 Y CB -0.526 37.952 38.460 0.029 0.000 0.998 97 Y HN 0.238 nan 8.280 nan 0.000 0.532 98 M N -1.470 118.236 119.600 0.175 0.000 2.159 98 M HA -0.242 4.236 4.480 -0.003 0.000 0.263 98 M C 1.935 178.261 176.300 0.044 0.000 1.063 98 M CA 1.937 57.291 55.300 0.090 0.000 1.110 98 M CB -0.369 32.266 32.600 0.058 0.000 1.374 98 M HN 0.314 nan 8.290 nan 0.000 0.411 99 H N -1.211 117.779 119.070 -0.134 0.000 2.329 99 H HA -0.068 4.485 4.556 -0.004 0.000 0.306 99 H C 1.187 176.332 175.328 -0.305 0.000 1.062 99 H CA 1.606 57.453 56.048 -0.334 0.000 1.364 99 H CB 0.320 29.682 29.762 -0.666 0.000 1.409 99 H HN 0.328 nan 8.280 nan 0.000 0.519 100 W N -0.123 121.167 121.300 -0.017 0.000 3.008 100 W HA 0.391 5.048 4.660 -0.006 0.000 0.355 100 W C 0.973 177.435 176.519 -0.094 0.000 1.095 100 W CA 0.735 58.022 57.345 -0.097 0.000 1.738 100 W CB -0.117 29.318 29.460 -0.042 0.000 1.091 100 W HN 0.509 nan 8.180 nan 0.000 0.574 101 G N 2.646 111.508 108.800 0.103 0.000 2.179 101 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.257 101 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.257 101 G C 0.216 175.075 174.900 -0.067 0.000 1.010 101 G CA 0.685 45.829 45.100 0.073 0.000 0.736 101 G HN 0.362 nan 8.290 nan 0.000 0.513 102 R N -2.375 117.912 120.500 -0.356 0.000 2.725 102 R HA 0.538 4.876 4.340 -0.003 0.000 0.254 102 R C -1.618 174.285 176.300 -0.662 0.000 1.076 102 R CA -0.446 55.273 56.100 -0.635 0.000 0.940 102 R CB 0.507 30.699 30.300 -0.180 0.000 1.260 102 R HN 0.667 nan 8.270 nan 0.000 0.466 103 C N 3.017 121.870 119.300 -0.745 0.000 2.407 103 C HA 0.442 4.900 4.460 -0.003 0.000 0.328 103 C C 0.235 175.268 174.990 0.072 0.000 1.137 103 C CA -0.361 58.532 59.018 -0.208 0.000 1.390 103 C CB 0.690 28.373 27.740 -0.095 0.000 1.989 103 C HN 0.955 nan 8.230 nan 0.000 0.432 104 D N 2.398 122.955 120.400 0.261 0.000 2.338 104 D HA 0.110 4.748 4.640 -0.003 0.000 0.224 104 D C 0.326 176.999 176.300 0.621 0.000 0.967 104 D CA 0.965 55.223 54.000 0.429 0.000 0.896 104 D CB 0.629 41.544 40.800 0.192 0.000 1.028 104 D HN 0.384 nan 8.370 nan 0.000 0.493 105 V N 1.865 122.033 119.914 0.424 0.000 2.555 105 V HA 0.357 4.475 4.120 -0.003 0.000 0.302 105 V C -0.842 175.331 176.094 0.131 0.000 1.038 105 V CA -0.866 61.552 62.300 0.197 0.000 0.887 105 V CB 2.585 34.363 31.823 -0.075 0.000 0.991 105 V HN 0.006 nan 8.190 nan 0.000 0.434 106 L N 6.376 127.522 121.223 -0.129 0.000 2.381 106 L HA 0.775 5.113 4.340 -0.003 0.000 0.274 106 L C -0.940 175.830 176.870 -0.166 0.000 0.988 106 L CA -0.190 54.544 54.840 -0.176 0.000 0.824 106 L CB 1.969 43.731 42.059 -0.495 0.000 1.263 106 L HN 0.388 nan 8.230 nan 0.000 0.410 107 V N 5.044 124.905 119.914 -0.088 0.000 2.349 107 V HA 0.467 4.585 4.120 -0.003 0.000 0.284 107 V C -0.303 175.758 176.094 -0.055 0.000 1.014 107 V CA -0.710 61.544 62.300 -0.077 0.000 0.826 107 V CB 1.247 33.037 31.823 -0.055 0.000 1.009 107 V HN 0.734 nan 8.190 nan 0.000 0.431 108 N N 3.813 122.473 118.700 -0.066 0.000 2.415 108 N HA 0.125 4.863 4.740 -0.003 0.000 0.250 108 N C 0.663 176.158 175.510 -0.026 0.000 1.127 108 N CA 0.174 53.194 53.050 -0.049 0.000 0.945 108 N CB 1.087 39.542 38.487 -0.054 0.000 1.196 108 N HN 0.782 nan 8.380 nan 0.000 0.499 109 N N 1.619 120.318 118.700 -0.003 0.000 2.564 109 N HA 0.081 4.819 4.740 -0.003 0.000 0.202 109 N C 0.080 175.615 175.510 0.042 0.000 1.052 109 N CA -0.167 52.895 53.050 0.019 0.000 0.872 109 N CB 0.190 38.697 38.487 0.035 0.000 1.303 109 N HN 0.440 nan 8.380 nan 0.000 0.440 110 A N 0.418 123.275 122.820 0.062 0.000 2.591 110 A HA 0.307 4.625 4.320 -0.003 0.000 0.244 110 A C 0.020 177.649 177.584 0.074 0.000 1.031 110 A CA 0.788 52.884 52.037 0.098 0.000 0.767 110 A CB -0.366 18.698 19.000 0.107 0.000 0.942 110 A HN 0.295 nan 8.150 nan 0.000 0.514 111 S N 1.507 117.268 115.700 0.101 0.000 2.626 111 S HA 0.522 4.990 4.470 -0.003 0.000 0.275 111 S C -0.361 174.336 174.600 0.162 0.000 1.175 111 S CA -0.059 58.207 58.200 0.111 0.000 0.982 111 S CB 0.737 64.002 63.200 0.108 0.000 1.093 111 S HN 1.692 nan 8.310 nan 0.000 0.472 112 S N 3.659 119.450 115.700 0.151 0.000 2.565 112 S HA 0.754 5.222 4.470 -0.003 0.000 0.274 112 S C -0.738 173.979 174.600 0.194 0.000 1.309 112 S CA -0.520 57.784 58.200 0.173 0.000 1.043 112 S CB 0.829 64.100 63.200 0.119 0.000 0.939 112 S HN 0.797 nan 8.310 nan 0.000 0.504 113 F N 4.197 124.146 119.950 -0.002 0.000 2.828 113 F HA 0.586 5.110 4.527 -0.004 0.000 0.355 113 F C -1.614 174.230 175.800 0.073 0.000 1.200 113 F CA -1.000 56.941 58.000 -0.100 0.000 1.062 113 F CB 0.724 39.632 39.000 -0.154 0.000 1.351 113 F HN 0.782 nan 8.300 nan 0.000 0.504 114 Y N 3.234 123.392 120.300 -0.236 0.000 2.662 114 Y HA 0.727 5.275 4.550 -0.003 0.000 0.334 114 Y C -3.264 172.235 175.900 -0.669 0.000 1.185 114 Y CA -3.346 54.516 58.100 -0.397 0.000 1.074 114 Y CB 0.235 38.569 38.460 -0.209 0.000 1.330 114 Y HN 0.227 nan 8.280 nan 0.000 0.458 115 P HA 0.155 nan 4.420 nan 0.000 0.269 115 P C -0.209 176.922 177.300 -0.282 0.000 1.205 115 P CA 0.792 63.373 63.100 -0.865 0.000 0.780 115 P CB 0.395 31.752 31.700 -0.573 0.000 0.858 116 T N -1.764 112.646 114.554 -0.240 0.000 3.824 116 T HA 0.250 4.598 4.350 -0.003 0.000 0.232 116 T C -2.895 171.768 174.700 -0.062 0.000 0.927 116 T CA -1.526 60.530 62.100 -0.073 0.000 1.620 116 T CB -0.226 68.627 68.868 -0.025 0.000 0.762 116 T HN 0.176 nan 8.240 nan 0.000 0.619 117 P HA 0.243 nan 4.420 nan 0.000 0.268 117 P C 1.041 178.337 177.300 -0.007 0.000 1.204 117 P CA -0.520 62.559 63.100 -0.036 0.000 0.768 117 P CB 1.415 33.090 31.700 -0.040 0.000 0.842 118 L N 1.860 123.087 121.223 0.007 0.000 2.056 118 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 118 L C 1.301 178.178 176.870 0.011 0.000 1.078 118 L CA 1.046 55.895 54.840 0.016 0.000 0.749 118 L CB -0.479 41.593 42.059 0.022 0.000 0.901 118 L HN 0.320 nan 8.230 nan 0.000 0.433 119 L N 0.659 121.887 121.223 0.008 0.000 2.292 119 L HA 0.267 4.605 4.340 -0.003 0.000 0.284 119 L C 0.747 177.617 176.870 0.001 0.000 1.065 119 L CA -0.563 54.281 54.840 0.006 0.000 0.806 119 L CB 1.167 43.230 42.059 0.007 0.000 1.175 119 L HN 0.217 nan 8.230 nan 0.000 0.431 133 K N 1.441 121.847 120.400 0.010 0.000 2.315 133 K HA 0.178 4.496 4.320 -0.003 0.000 0.291 133 K C -0.033 176.577 176.600 0.017 0.000 1.074 133 K CA 0.770 57.067 56.287 0.016 0.000 0.936 133 K CB 0.467 32.976 32.500 0.015 0.000 1.049 133 K HN 0.669 nan 8.250 nan 0.000 0.471 134 E N 1.987 122.201 120.200 0.022 0.000 1.474 134 E HA -0.192 4.156 4.350 -0.003 0.000 0.228 134 E C 0.867 177.485 176.600 0.030 0.000 1.061 134 E CA 0.743 57.158 56.400 0.024 0.000 1.329 134 E CB -0.799 28.911 29.700 0.017 0.000 4.423 134 E HN 0.455 nan 8.360 nan 0.000 0.784 135 S N 1.529 117.243 115.700 0.022 0.000 2.374 135 S HA -0.184 4.284 4.470 -0.003 0.000 0.227 135 S C 1.939 176.569 174.600 0.050 0.000 1.037 135 S CA 1.537 59.751 58.200 0.022 0.000 1.024 135 S CB -0.563 62.639 63.200 0.004 0.000 0.861 135 S HN 0.370 nan 8.310 nan 0.000 0.456 136 L N 1.246 122.499 121.223 0.049 0.000 2.005 136 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 136 L C 3.066 179.986 176.870 0.083 0.000 1.072 136 L CA 1.601 56.482 54.840 0.068 0.000 0.744 136 L CB -0.538 41.553 42.059 0.053 0.000 0.895 136 L HN 0.293 nan 8.230 nan 0.000 0.433 137 E N -0.258 119.981 120.200 0.065 0.000 2.187 137 E HA -0.215 4.133 4.350 -0.003 0.000 0.199 137 E C 2.166 178.818 176.600 0.086 0.000 1.004 137 E CA 1.357 57.797 56.400 0.066 0.000 0.813 137 E CB -0.482 29.247 29.700 0.048 0.000 0.736 137 E HN 0.376 nan 8.360 nan 0.000 0.468 138 V N 1.010 120.977 119.914 0.089 0.000 2.649 138 V HA -0.056 4.062 4.120 -0.003 0.000 0.248 138 V C 2.358 178.545 176.094 0.155 0.000 1.054 138 V CA 1.314 63.678 62.300 0.106 0.000 1.073 138 V CB -0.597 31.276 31.823 0.083 0.000 0.699 138 V HN 0.233 nan 8.190 nan 0.000 0.463 139 A N 0.262 123.188 122.820 0.177 0.000 1.929 139 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 139 A C 2.409 180.101 177.584 0.179 0.000 1.176 139 A CA 1.735 53.928 52.037 0.259 0.000 0.628 139 A CB -0.603 18.571 19.000 0.290 0.000 0.816 139 A HN 0.512 nan 8.150 nan 0.000 0.444 140 A N 0.159 123.092 122.820 0.189 0.000 1.858 140 A HA 0.130 4.448 4.320 -0.003 0.000 0.216 140 A C 2.532 180.292 177.584 0.293 0.000 1.190 140 A CA 2.225 54.433 52.037 0.284 0.000 0.617 140 A CB -1.148 17.987 19.000 0.225 0.000 0.827 140 A HN 1.058 nan 8.150 nan 0.000 0.443 141 A N -0.266 122.669 122.820 0.191 0.000 1.933 141 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 141 A C 1.869 179.545 177.584 0.154 0.000 1.175 141 A CA 2.255 54.390 52.037 0.163 0.000 0.628 141 A CB -0.635 18.437 19.000 0.120 0.000 0.814 141 A HN 0.579 nan 8.150 nan 0.000 0.444 142 D N -0.087 120.400 120.400 0.146 0.000 2.077 142 D HA -0.097 4.541 4.640 -0.003 0.000 0.196 142 D C 1.871 178.210 176.300 0.066 0.000 0.986 142 D CA 1.367 55.444 54.000 0.128 0.000 0.829 142 D CB -0.314 40.611 40.800 0.209 0.000 0.983 142 D HN 0.371 nan 8.370 nan 0.000 0.453 143 L N -0.837 120.380 121.223 -0.009 0.000 2.046 143 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 143 L C 2.369 179.111 176.870 -0.214 0.000 1.077 143 L CA 0.829 55.563 54.840 -0.177 0.000 0.747 143 L CB -0.420 41.435 42.059 -0.340 0.000 0.896 143 L HN 0.053 nan 8.230 nan 0.000 0.432 144 F N -0.256 119.692 119.950 -0.003 0.000 2.456 144 F HA 0.018 4.542 4.527 -0.004 0.000 0.298 144 F C 2.332 178.128 175.800 -0.005 0.000 1.104 144 F CA 0.884 58.874 58.000 -0.017 0.000 1.435 144 F CB -0.875 38.112 39.000 -0.020 0.000 1.078 144 F HN -0.031 nan 8.300 nan 0.000 0.546 145 G N -0.190 108.715 108.800 0.174 0.000 2.464 145 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.214 145 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.214 145 G C 1.849 176.800 174.900 0.086 0.000 1.218 145 G CA 1.142 46.322 45.100 0.133 0.000 0.794 145 G HN 0.400 nan 8.290 nan 0.000 0.542 146 S N 0.609 116.340 115.700 0.051 0.000 2.399 146 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 146 S C 1.968 176.578 174.600 0.016 0.000 1.022 146 S CA 1.459 59.678 58.200 0.031 0.000 0.983 146 S CB -0.315 62.907 63.200 0.036 0.000 0.803 146 S HN 0.377 nan 8.310 nan 0.000 0.480 147 N N 1.121 119.817 118.700 -0.006 0.000 2.405 147 N HA 0.306 5.044 4.740 -0.003 0.000 0.175 147 N C 1.394 176.890 175.510 -0.023 0.000 1.051 147 N CA 1.061 54.085 53.050 -0.043 0.000 0.899 147 N CB 0.298 38.705 38.487 -0.134 0.000 1.000 147 N HN 0.628 nan 8.380 nan 0.000 0.451 148 A N 0.410 123.247 122.820 0.028 0.000 1.878 148 A HA 0.216 4.534 4.320 -0.003 0.000 0.201 148 A C 1.727 179.331 177.584 0.035 0.000 1.831 148 A CA -0.148 51.916 52.037 0.046 0.000 1.050 148 A CB -0.078 18.984 19.000 0.104 0.000 1.063 148 A HN -0.066 nan 8.150 nan 0.000 0.588 149 I N 1.446 122.035 120.570 0.030 0.000 2.127 149 I HA -0.256 3.912 4.170 -0.003 0.000 0.241 149 I C 2.929 179.062 176.117 0.027 0.000 1.075 149 I CA 1.987 63.246 61.300 -0.069 0.000 1.334 149 I CB -1.764 36.242 38.000 0.009 0.000 1.040 149 I HN 0.371 nan 8.210 nan 0.000 0.405 150 A N 1.638 124.544 122.820 0.144 0.000 1.865 150 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 150 A C 0.329 178.003 177.584 0.151 0.000 1.191 150 A CA 1.898 54.057 52.037 0.203 0.000 0.623 150 A CB -2.095 16.967 19.000 0.104 0.000 0.826 150 A HN 0.288 nan 8.150 nan 0.000 0.444 151 P HA -0.196 nan 4.420 nan 0.000 0.216 151 P C 1.420 178.747 177.300 0.045 0.000 1.150 151 P CA 1.410 64.529 63.100 0.032 0.000 0.843 151 P CB -0.164 31.539 31.700 0.005 0.000 0.787 152 Y N -0.693 119.559 120.300 -0.080 0.000 2.060 152 Y HA -0.259 4.290 4.550 -0.003 0.000 0.276 152 Y C 2.076 177.976 175.900 0.000 0.000 1.127 152 Y CA 1.652 59.677 58.100 -0.125 0.000 1.104 152 Y CB -1.110 37.161 38.460 -0.315 0.000 0.983 152 Y HN -0.209 nan 8.280 nan 0.000 0.483 153 F N 0.372 120.551 119.950 0.381 0.000 2.115 153 F HA -0.312 4.212 4.527 -0.005 0.000 0.300 153 F C 2.384 178.259 175.800 0.125 0.000 1.092 153 F CA 1.641 59.844 58.000 0.339 0.000 1.245 153 F CB -1.318 37.922 39.000 0.401 0.000 0.995 153 F HN 0.137 nan 8.300 nan 0.000 0.481 154 L N -0.493 120.881 121.223 0.252 0.000 1.989 154 L HA -0.264 4.074 4.340 -0.003 0.000 0.211 154 L C 2.504 179.430 176.870 0.094 0.000 1.071 154 L CA 1.408 56.324 54.840 0.126 0.000 0.749 154 L CB -0.680 41.414 42.059 0.058 0.000 0.890 154 L HN 0.104 nan 8.230 nan 0.000 0.431 155 I N -0.128 120.438 120.570 -0.006 0.000 2.151 155 I HA -0.378 3.790 4.170 -0.003 0.000 0.243 155 I C 2.689 178.815 176.117 0.014 0.000 1.080 155 I CA 1.573 62.834 61.300 -0.064 0.000 1.339 155 I CB -0.345 37.557 38.000 -0.163 0.000 1.039 155 I HN 0.291 nan 8.210 nan 0.000 0.409 156 K N 1.305 121.672 120.400 -0.054 0.000 2.063 156 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 156 K C 2.136 178.805 176.600 0.115 0.000 1.048 156 K CA 1.694 57.978 56.287 -0.005 0.000 0.928 156 K CB -0.132 32.373 32.500 0.008 0.000 0.713 156 K HN 0.309 nan 8.250 nan 0.000 0.442 157 A N 0.354 123.268 122.820 0.157 0.000 1.897 157 A HA -0.101 4.217 4.320 -0.003 0.000 0.215 157 A C 1.994 179.633 177.584 0.090 0.000 1.181 157 A CA 1.119 53.217 52.037 0.101 0.000 0.620 157 A CB -0.753 18.266 19.000 0.032 0.000 0.821 157 A HN 0.513 nan 8.150 nan 0.000 0.443 158 F N 1.093 121.040 119.950 -0.004 0.000 2.102 158 F HA -0.074 4.453 4.527 0.001 0.000 0.298 158 F C 2.517 178.286 175.800 -0.051 0.000 1.105 158 F CA 1.307 59.315 58.000 0.012 0.000 1.239 158 F CB -0.464 38.553 39.000 0.028 0.000 0.991 158 F HN 0.239 nan 8.300 nan 0.000 0.474 159 A N -0.145 122.824 122.820 0.248 0.000 1.902 159 A HA -0.203 4.114 4.320 -0.003 0.000 0.217 159 A C 2.160 179.709 177.584 -0.058 0.000 1.181 159 A CA 1.506 53.589 52.037 0.077 0.000 0.623 159 A CB -0.849 18.186 19.000 0.059 0.000 0.818 159 A HN 0.470 nan 8.150 nan 0.000 0.443 160 Q N -0.198 119.579 119.800 -0.039 0.000 2.112 160 Q HA -0.193 4.145 4.340 -0.003 0.000 0.206 160 Q C 2.275 178.184 176.000 -0.152 0.000 0.987 160 Q CA 1.526 57.287 55.803 -0.069 0.000 0.858 160 Q CB -0.384 28.335 28.738 -0.032 0.000 0.905 160 Q HN 0.583 nan 8.270 nan 0.000 0.420 161 R N -0.438 119.914 120.500 -0.247 0.000 2.073 161 R HA -0.047 4.291 4.340 -0.003 0.000 0.234 161 R C 2.392 178.513 176.300 -0.298 0.000 1.134 161 R CA 0.959 56.818 56.100 -0.403 0.000 0.952 161 R CB -1.197 28.653 30.300 -0.750 0.000 0.850 161 R HN 0.164 nan 8.270 nan 0.000 0.433 162 V N 1.620 121.335 119.914 -0.330 0.000 2.407 162 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 162 V C 2.564 178.546 176.094 -0.186 0.000 1.055 162 V CA 1.813 63.900 62.300 -0.355 0.000 1.049 162 V CB -0.835 30.581 31.823 -0.680 0.000 0.662 162 V HN 0.330 nan 8.190 nan 0.000 0.455 163 A N 0.066 122.796 122.820 -0.149 0.000 1.873 163 A HA -0.212 4.105 4.320 -0.003 0.000 0.215 163 A C 1.856 179.399 177.584 -0.068 0.000 1.186 163 A CA 1.844 53.831 52.037 -0.085 0.000 0.616 163 A CB -0.611 18.349 19.000 -0.065 0.000 0.823 163 A HN 0.524 nan 8.150 nan 0.000 0.442 164 D N 0.081 120.428 120.400 -0.089 0.000 2.392 164 D HA 0.015 4.653 4.640 -0.003 0.000 0.228 164 D C 0.062 176.331 176.300 -0.053 0.000 1.003 164 D CA 0.685 54.641 54.000 -0.073 0.000 0.917 164 D CB -0.379 40.360 40.800 -0.101 0.000 0.890 164 D HN 0.266 nan 8.370 nan 0.000 0.532 165 T N 1.616 116.145 114.554 -0.041 0.000 2.806 165 T HA 0.223 4.571 4.350 -0.003 0.000 0.290 165 T C 0.422 175.132 174.700 0.016 0.000 0.966 165 T CA -0.810 61.293 62.100 0.005 0.000 1.060 165 T CB 0.977 69.874 68.868 0.048 0.000 0.927 165 T HN 0.107 nan 8.240 nan 0.000 0.485 166 R N 2.616 123.128 120.500 0.022 0.000 2.484 166 R HA 0.322 4.660 4.340 -0.003 0.000 0.293 166 R C 1.475 177.796 176.300 0.034 0.000 1.023 166 R CA -0.080 56.033 56.100 0.022 0.000 1.037 166 R CB -0.049 30.263 30.300 0.019 0.000 0.951 166 R HN 0.697 nan 8.270 nan 0.000 0.418 167 A N 4.543 127.382 122.820 0.031 0.000 1.935 167 A HA -0.397 3.920 4.320 -0.003 0.000 0.224 167 A C 2.122 179.733 177.584 0.045 0.000 1.324 167 A CA 2.439 54.500 52.037 0.040 0.000 0.686 167 A CB -0.825 18.193 19.000 0.030 0.000 0.837 167 A HN 1.007 nan 8.150 nan 0.000 0.481 168 E N -0.990 119.230 120.200 0.033 0.000 2.086 168 E HA -0.302 4.046 4.350 -0.003 0.000 0.200 168 E C 1.802 178.423 176.600 0.034 0.000 1.012 168 E CA 1.546 57.964 56.400 0.029 0.000 0.812 168 E CB -0.527 29.185 29.700 0.021 0.000 0.743 168 E HN 0.811 nan 8.360 nan 0.000 0.453 169 Q N 0.573 120.399 119.800 0.043 0.000 2.432 169 Q HA 0.086 4.424 4.340 -0.003 0.000 0.205 169 Q C 0.555 176.601 176.000 0.077 0.000 0.945 169 Q CA 0.029 55.862 55.803 0.050 0.000 0.924 169 Q CB 0.177 28.946 28.738 0.052 0.000 1.016 169 Q HN 0.229 nan 8.270 nan 0.000 0.503 170 R N 0.466 121.032 120.500 0.109 0.000 2.861 170 R HA 0.131 4.469 4.340 -0.003 0.000 0.268 170 R C 0.674 177.031 176.300 0.096 0.000 1.027 170 R CA 0.264 56.485 56.100 0.203 0.000 1.163 170 R CB 0.135 30.598 30.300 0.271 0.000 1.060 170 R HN 0.066 nan 8.270 nan 0.000 0.483 171 G N -0.846 107.947 108.800 -0.012 0.000 2.537 171 G HA2 0.130 4.088 3.960 -0.003 0.000 0.273 171 G HA3 0.130 4.088 3.960 -0.003 0.000 0.273 171 G C 0.628 175.298 174.900 -0.383 0.000 1.189 171 G CA -0.300 44.572 45.100 -0.381 0.000 0.881 171 G HN 0.645 nan 8.290 nan 0.000 0.535 172 T N -2.897 111.486 114.554 -0.284 0.000 3.105 172 T HA 0.321 4.669 4.350 -0.003 0.000 0.253 172 T C 0.812 175.413 174.700 -0.164 0.000 1.047 172 T CA 0.380 62.383 62.100 -0.162 0.000 0.944 172 T CB 0.220 69.031 68.868 -0.096 0.000 1.016 172 T HN 0.332 nan 8.240 nan 0.000 0.544 173 S N 0.651 116.178 115.700 -0.288 0.000 2.606 173 S HA 0.363 4.831 4.470 -0.003 0.000 0.156 173 S C -1.444 173.105 174.600 -0.084 0.000 1.308 173 S CA -0.665 57.454 58.200 -0.136 0.000 1.228 173 S CB -0.326 62.829 63.200 -0.076 0.000 1.568 173 S HN 0.464 nan 8.310 nan 0.000 0.397 174 Y N 1.972 122.343 120.300 0.118 0.000 2.531 174 Y HA 0.479 5.028 4.550 -0.003 0.000 0.347 174 Y C 0.859 176.841 175.900 0.137 0.000 1.024 174 Y CA -0.161 58.056 58.100 0.195 0.000 1.306 174 Y CB 0.827 39.429 38.460 0.236 0.000 1.149 174 Y HN 0.317 nan 8.280 nan 0.000 0.527 175 S N 5.014 120.865 115.700 0.252 0.000 2.557 175 S HA 0.712 5.180 4.470 -0.003 0.000 0.291 175 S C -0.967 173.608 174.600 -0.042 0.000 1.116 175 S CA -0.624 57.621 58.200 0.076 0.000 0.992 175 S CB 0.376 63.592 63.200 0.027 0.000 1.028 175 S HN 0.546 nan 8.310 nan 0.000 0.484 176 I N 4.255 124.751 120.570 -0.124 0.000 2.433 176 I HA 0.539 4.707 4.170 -0.003 0.000 0.292 176 I C -0.961 175.068 176.117 -0.148 0.000 1.001 176 I CA -0.925 60.237 61.300 -0.231 0.000 1.119 176 I CB 2.111 39.922 38.000 -0.314 0.000 1.289 176 I HN 0.317 nan 8.210 nan 0.000 0.438 177 V N 5.674 125.506 119.914 -0.138 0.000 2.483 177 V HA 0.373 4.491 4.120 -0.003 0.000 0.297 177 V C -0.505 175.538 176.094 -0.085 0.000 1.027 177 V CA -0.815 61.428 62.300 -0.094 0.000 0.855 177 V CB 1.866 33.643 31.823 -0.077 0.000 0.995 177 V HN 0.621 nan 8.190 nan 0.000 0.424 178 N N 4.956 123.614 118.700 -0.070 0.000 2.425 178 N HA 0.458 5.196 4.740 -0.003 0.000 0.268 178 N C -0.515 174.969 175.510 -0.044 0.000 0.991 178 N CA -0.613 52.401 53.050 -0.060 0.000 0.931 178 N CB 1.646 40.097 38.487 -0.059 0.000 1.130 178 N HN 0.450 nan 8.380 nan 0.000 0.493 179 M N 2.736 122.314 119.600 -0.038 0.000 2.143 179 M HA 0.170 4.648 4.480 -0.003 0.000 0.348 179 M C 0.675 176.953 176.300 -0.037 0.000 1.375 179 M CA -0.374 54.908 55.300 -0.029 0.000 1.124 179 M CB -0.068 32.520 32.600 -0.019 0.000 1.669 179 M HN 0.340 nan 8.290 nan 0.000 0.469 180 V N -0.160 119.731 119.914 -0.037 0.000 5.502 180 V HA 0.742 4.860 4.120 -0.003 0.000 0.283 180 V C -0.524 175.547 176.094 -0.038 0.000 1.523 180 V CA -0.656 61.613 62.300 -0.053 0.000 0.749 180 V CB 1.683 33.474 31.823 -0.055 0.000 1.393 180 V HN 0.663 nan 8.190 nan 0.000 0.425 181 D N -1.290 119.087 120.400 -0.037 0.000 2.990 181 D HA 0.628 5.266 4.640 -0.003 0.000 0.227 181 D C 0.283 176.578 176.300 -0.007 0.000 1.249 181 D CA 0.138 54.133 54.000 -0.008 0.000 0.891 181 D CB 2.347 43.163 40.800 0.027 0.000 1.647 181 D HN 0.825 nan 8.370 nan 0.000 0.530 182 A N 3.461 126.283 122.820 0.003 0.000 2.167 182 A HA 0.004 4.322 4.320 -0.003 0.000 0.214 182 A C 1.294 178.859 177.584 -0.030 0.000 1.151 182 A CA 0.650 52.683 52.037 -0.007 0.000 0.735 182 A CB -0.058 18.949 19.000 0.011 0.000 0.802 182 A HN 0.506 nan 8.150 nan 0.000 0.467 183 M N 0.510 120.099 119.600 -0.019 0.000 2.655 183 M HA 0.071 4.549 4.480 -0.003 0.000 0.311 183 M C 1.567 177.862 176.300 -0.008 0.000 1.229 183 M CA 0.943 56.212 55.300 -0.052 0.000 0.972 183 M CB -1.083 31.486 32.600 -0.051 0.000 1.366 183 M HN 0.542 nan 8.290 nan 0.000 0.500 184 T N -3.164 111.388 114.554 -0.003 0.000 3.023 184 T HA 0.016 4.364 4.350 -0.003 0.000 0.266 184 T C 1.851 176.550 174.700 -0.002 0.000 1.093 184 T CA 1.314 63.418 62.100 0.006 0.000 1.129 184 T CB -0.008 68.846 68.868 -0.024 0.000 0.899 184 T HN 0.220 nan 8.240 nan 0.000 0.491 185 S N 1.469 117.157 115.700 -0.020 0.000 2.428 185 S HA 0.068 4.535 4.470 -0.003 0.000 0.230 185 S C 0.962 175.549 174.600 -0.021 0.000 1.014 185 S CA 0.530 58.717 58.200 -0.021 0.000 0.957 185 S CB -0.181 63.000 63.200 -0.031 0.000 0.784 185 S HN 0.673 nan 8.310 nan 0.000 0.499 186 Q N 1.265 121.046 119.800 -0.033 0.000 2.721 186 Q HA 0.298 4.636 4.340 -0.003 0.000 0.257 186 Q C -2.761 173.237 176.000 -0.002 0.000 1.070 186 Q CA -1.953 53.830 55.803 -0.034 0.000 0.910 186 Q CB 0.970 29.657 28.738 -0.084 0.000 1.163 186 Q HN 0.147 nan 8.270 nan 0.000 0.501 187 P HA -0.163 nan 4.420 nan 0.000 0.261 187 P C -0.814 176.538 177.300 0.086 0.000 1.165 187 P CA -0.043 63.101 63.100 0.074 0.000 0.759 187 P CB 0.428 32.175 31.700 0.078 0.000 0.772 188 L N 5.769 127.062 121.223 0.117 0.000 2.407 188 L HA 0.164 4.502 4.340 -0.003 0.000 0.282 188 L C -0.230 176.759 176.870 0.198 0.000 1.110 188 L CA -0.595 54.305 54.840 0.100 0.000 0.863 188 L CB -0.592 41.448 42.059 -0.031 0.000 1.207 188 L HN 0.209 nan 8.230 nan 0.000 0.454 189 L N 7.002 128.324 121.223 0.165 0.000 2.706 189 L HA 0.222 4.560 4.340 -0.003 0.000 0.282 189 L C 1.270 178.289 176.870 0.248 0.000 1.219 189 L CA 1.670 56.611 54.840 0.168 0.000 0.935 189 L CB -0.142 41.986 42.059 0.114 0.000 1.204 189 L HN 0.937 nan 8.230 nan 0.000 0.491 190 G N 3.300 112.207 108.800 0.179 0.000 2.176 190 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.232 190 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.232 190 G C 0.155 175.034 174.900 -0.035 0.000 0.986 190 G CA 0.319 45.461 45.100 0.070 0.000 0.643 190 G HN 0.639 nan 8.290 nan 0.000 0.522 191 Y N 1.660 121.977 120.300 0.028 0.000 2.781 191 Y HA 0.382 4.929 4.550 -0.004 0.000 0.326 191 Y C 2.207 178.166 175.900 0.098 0.000 1.019 191 Y CA 0.295 58.419 58.100 0.041 0.000 1.372 191 Y CB -0.059 38.430 38.460 0.049 0.000 1.260 191 Y HN 0.162 nan 8.280 nan 0.000 0.546 192 T N -0.273 114.370 114.554 0.148 0.000 2.597 192 T HA -0.324 4.024 4.350 -0.003 0.000 0.267 192 T C 2.130 176.879 174.700 0.082 0.000 1.053 192 T CA 1.964 64.134 62.100 0.116 0.000 1.165 192 T CB -0.118 68.801 68.868 0.086 0.000 0.863 192 T HN 0.460 nan 8.240 nan 0.000 0.427 193 M N -0.445 119.176 119.600 0.035 0.000 2.108 193 M HA -0.130 4.348 4.480 -0.003 0.000 0.261 193 M C 2.158 178.268 176.300 -0.317 0.000 1.066 193 M CA 1.741 56.971 55.300 -0.117 0.000 1.107 193 M CB -0.357 32.182 32.600 -0.101 0.000 1.356 193 M HN 0.367 nan 8.290 nan 0.000 0.406 194 Y N 0.609 120.786 120.300 -0.206 0.000 2.097 194 Y HA -0.262 4.286 4.550 -0.003 0.000 0.282 194 Y C 2.286 178.136 175.900 -0.083 0.000 1.152 194 Y CA 2.317 60.337 58.100 -0.133 0.000 1.136 194 Y CB -0.810 37.728 38.460 0.129 0.000 0.975 194 Y HN 0.128 nan 8.280 nan 0.000 0.498 195 T N 1.293 115.849 114.554 0.003 0.000 2.759 195 T HA -0.233 4.114 4.350 -0.003 0.000 0.269 195 T C 1.920 176.541 174.700 -0.131 0.000 1.042 195 T CA 1.988 64.043 62.100 -0.076 0.000 1.140 195 T CB -0.321 68.610 68.868 0.105 0.000 0.864 195 T HN 0.394 nan 8.240 nan 0.000 0.455 196 M N 0.739 120.294 119.600 -0.076 0.000 2.117 196 M HA -0.044 4.434 4.480 -0.003 0.000 0.262 196 M C 2.847 179.154 176.300 0.013 0.000 1.065 196 M CA 1.551 56.877 55.300 0.044 0.000 1.114 196 M CB -0.462 32.304 32.600 0.277 0.000 1.361 196 M HN 0.315 nan 8.290 nan 0.000 0.408 197 A N 0.410 123.047 122.820 -0.306 0.000 1.877 197 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 197 A C 2.166 179.633 177.584 -0.196 0.000 1.186 197 A CA 1.463 53.334 52.037 -0.276 0.000 0.620 197 A CB -0.454 18.191 19.000 -0.591 0.000 0.822 197 A HN 0.263 nan 8.150 nan 0.000 0.443 198 K N -0.027 120.166 120.400 -0.345 0.000 2.063 198 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 198 K C 1.804 178.318 176.600 -0.143 0.000 1.048 198 K CA 1.286 57.404 56.287 -0.281 0.000 0.928 198 K CB -0.391 31.864 32.500 -0.409 0.000 0.713 198 K HN 0.529 nan 8.250 nan 0.000 0.442 199 E N 0.454 120.589 120.200 -0.109 0.000 2.110 199 E HA -0.129 4.218 4.350 -0.003 0.000 0.193 199 E C 1.919 178.505 176.600 -0.024 0.000 0.988 199 E CA 1.020 57.391 56.400 -0.049 0.000 0.804 199 E CB -0.077 29.610 29.700 -0.022 0.000 0.745 199 E HN 0.273 nan 8.360 nan 0.000 0.458 200 A N 0.983 123.801 122.820 -0.003 0.000 1.968 200 A HA -0.114 4.203 4.320 -0.003 0.000 0.217 200 A C 2.177 179.759 177.584 -0.002 0.000 1.169 200 A CA 0.780 52.828 52.037 0.017 0.000 0.638 200 A CB -0.380 18.665 19.000 0.075 0.000 0.812 200 A HN 0.213 nan 8.150 nan 0.000 0.446 201 L N 0.003 121.210 121.223 -0.027 0.000 2.093 201 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 201 L C 2.050 178.899 176.870 -0.034 0.000 1.085 201 L CA 2.203 57.022 54.840 -0.034 0.000 0.755 201 L CB -0.619 41.403 42.059 -0.062 0.000 0.904 201 L HN 0.517 nan 8.230 nan 0.000 0.435 202 E N -0.950 119.226 120.200 -0.039 0.000 2.072 202 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 202 E C 2.064 178.650 176.600 -0.024 0.000 0.985 202 E CA 0.978 57.358 56.400 -0.034 0.000 0.801 202 E CB -0.426 29.254 29.700 -0.035 0.000 0.750 202 E HN 0.636 nan 8.360 nan 0.000 0.452 203 G N 1.047 109.837 108.800 -0.017 0.000 2.408 203 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.217 203 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.217 203 G C 1.508 176.405 174.900 -0.004 0.000 1.150 203 G CA 0.584 45.679 45.100 -0.010 0.000 0.776 203 G HN 0.197 nan 8.290 nan 0.000 0.542 204 L N 1.239 122.464 121.223 0.002 0.000 2.046 204 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 204 L C 2.878 179.737 176.870 -0.019 0.000 1.077 204 L CA 2.604 57.451 54.840 0.010 0.000 0.747 204 L CB -1.028 41.044 42.059 0.022 0.000 0.896 204 L HN 0.198 nan 8.230 nan 0.000 0.432 205 T N -0.335 114.201 114.554 -0.029 0.000 2.652 205 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 205 T C 2.014 176.691 174.700 -0.038 0.000 1.039 205 T CA 1.897 63.972 62.100 -0.041 0.000 1.153 205 T CB -0.282 68.562 68.868 -0.041 0.000 0.863 205 T HN 0.360 nan 8.240 nan 0.000 0.428 206 R N 0.550 121.032 120.500 -0.029 0.000 2.073 206 R HA -0.020 4.318 4.340 -0.003 0.000 0.234 206 R C 3.010 179.295 176.300 -0.025 0.000 1.134 206 R CA 1.387 57.470 56.100 -0.028 0.000 0.952 206 R CB -0.524 29.762 30.300 -0.022 0.000 0.850 206 R HN 0.258 nan 8.270 nan 0.000 0.433 207 S N 0.279 115.969 115.700 -0.017 0.000 2.348 207 S HA -0.133 4.335 4.470 -0.003 0.000 0.221 207 S C 2.039 176.627 174.600 -0.021 0.000 1.033 207 S CA 1.278 59.472 58.200 -0.011 0.000 1.010 207 S CB -0.153 63.051 63.200 0.007 0.000 0.891 207 S HN 0.448 nan 8.310 nan 0.000 0.442 208 A N 1.596 124.397 122.820 -0.033 0.000 1.877 208 A HA 0.110 4.428 4.320 -0.003 0.000 0.216 208 A C 2.459 180.016 177.584 -0.044 0.000 1.186 208 A CA 2.041 54.047 52.037 -0.052 0.000 0.620 208 A CB -1.519 17.434 19.000 -0.079 0.000 0.822 208 A HN 0.737 nan 8.150 nan 0.000 0.443 209 A N -0.362 122.432 122.820 -0.045 0.000 1.884 209 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 209 A C 2.207 179.768 177.584 -0.038 0.000 1.197 209 A CA 2.074 54.084 52.037 -0.045 0.000 0.637 209 A CB -0.822 18.148 19.000 -0.050 0.000 0.827 209 A HN 0.856 nan 8.150 nan 0.000 0.450 210 L N -0.497 120.705 121.223 -0.034 0.000 2.046 210 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 210 L C 2.251 179.108 176.870 -0.021 0.000 1.077 210 L CA 2.626 57.449 54.840 -0.028 0.000 0.747 210 L CB -0.392 41.654 42.059 -0.023 0.000 0.896 210 L HN 0.590 nan 8.230 nan 0.000 0.432 211 E N -1.073 119.116 120.200 -0.020 0.000 2.371 211 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 211 E C 1.762 178.353 176.600 -0.014 0.000 1.012 211 E CA 0.348 56.739 56.400 -0.015 0.000 0.860 211 E CB 0.086 29.776 29.700 -0.016 0.000 0.811 211 E HN 0.564 nan 8.360 nan 0.000 0.502 212 L N -0.369 120.844 121.223 -0.016 0.000 2.640 212 L HA 0.281 4.619 4.340 -0.003 0.000 0.230 212 L C 2.122 178.994 176.870 0.004 0.000 1.123 212 L CA 0.156 54.992 54.840 -0.006 0.000 0.900 212 L CB 0.222 42.279 42.059 -0.004 0.000 1.146 212 L HN 0.098 nan 8.230 nan 0.000 0.484 213 A N 0.992 123.810 122.820 -0.004 0.000 1.940 213 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 213 A C 2.544 180.136 177.584 0.014 0.000 1.176 213 A CA 2.140 54.176 52.037 -0.001 0.000 0.631 213 A CB -0.531 18.457 19.000 -0.019 0.000 0.814 213 A HN 0.513 nan 8.150 nan 0.000 0.446 214 S N 0.423 116.130 115.700 0.011 0.000 2.359 214 S HA -0.161 4.307 4.470 -0.003 0.000 0.223 214 S C 1.632 176.247 174.600 0.026 0.000 1.039 214 S CA 1.654 59.864 58.200 0.016 0.000 1.042 214 S CB -0.894 62.312 63.200 0.009 0.000 0.915 214 S HN 0.432 nan 8.310 nan 0.000 0.439 215 L N 1.346 122.581 121.223 0.021 0.000 2.675 215 L HA 0.087 4.425 4.340 -0.003 0.000 0.238 215 L C 0.593 177.506 176.870 0.072 0.000 1.155 215 L CA 0.368 55.223 54.840 0.025 0.000 0.881 215 L CB -0.789 41.261 42.059 -0.015 0.000 1.008 215 L HN 0.426 nan 8.230 nan 0.000 0.443 216 Q N -0.435 119.412 119.800 0.079 0.000 2.494 216 Q HA -0.198 4.139 4.340 -0.003 0.000 0.272 216 Q C -0.189 175.909 176.000 0.164 0.000 1.145 216 Q CA 0.885 56.757 55.803 0.115 0.000 0.943 216 Q CB -2.073 26.753 28.738 0.146 0.000 1.338 216 Q HN 0.517 nan 8.270 nan 0.000 0.492 217 I N 1.597 122.238 120.570 0.119 0.000 2.330 217 I HA 0.245 4.413 4.170 -0.003 0.000 0.286 217 I C 0.727 176.886 176.117 0.070 0.000 1.025 217 I CA -0.369 61.019 61.300 0.147 0.000 1.197 217 I CB 0.853 38.927 38.000 0.122 0.000 1.358 217 I HN -0.072 nan 8.210 nan 0.000 0.467 218 R N 4.758 125.295 120.500 0.062 0.000 2.539 218 R HA 0.558 4.896 4.340 -0.003 0.000 0.275 218 R C -0.877 175.404 176.300 -0.032 0.000 1.077 218 R CA -0.491 55.608 56.100 -0.002 0.000 1.097 218 R CB 1.363 31.656 30.300 -0.013 0.000 1.018 218 R HN 0.321 nan 8.270 nan 0.000 0.483 219 V N 3.629 123.511 119.914 -0.054 0.000 2.488 219 V HA 0.316 4.433 4.120 -0.003 0.000 0.293 219 V C -0.569 175.485 176.094 -0.066 0.000 1.027 219 V CA -0.847 61.409 62.300 -0.073 0.000 0.862 219 V CB 1.450 33.228 31.823 -0.075 0.000 1.008 219 V HN 0.807 nan 8.190 nan 0.000 0.428 220 N N 2.282 120.942 118.700 -0.067 0.000 2.509 220 N HA 0.750 5.488 4.740 -0.003 0.000 0.280 220 N C -0.337 175.144 175.510 -0.047 0.000 1.306 220 N CA -0.431 52.587 53.050 -0.052 0.000 0.782 220 N CB 2.978 41.437 38.487 -0.048 0.000 1.493 220 N HN 0.763 nan 8.380 nan 0.000 0.498 221 G N -0.483 108.298 108.800 -0.032 0.000 2.519 221 G HA2 0.579 4.537 3.960 -0.003 0.000 0.307 221 G HA3 0.579 4.537 3.960 -0.003 0.000 0.307 221 G C -1.262 173.632 174.900 -0.010 0.000 1.266 221 G CA -0.350 44.734 45.100 -0.027 0.000 0.970 221 G HN 0.249 nan 8.290 nan 0.000 0.481 222 V N 1.369 121.277 119.914 -0.009 0.000 2.407 222 V HA 0.502 4.620 4.120 -0.003 0.000 0.291 222 V C -0.033 176.059 176.094 -0.002 0.000 1.018 222 V CA -0.875 61.428 62.300 0.005 0.000 0.842 222 V CB 1.521 33.351 31.823 0.011 0.000 0.996 222 V HN 0.903 nan 8.190 nan 0.000 0.426 223 S N 5.269 120.971 115.700 0.003 0.000 2.528 223 S HA 0.596 5.064 4.470 -0.003 0.000 0.303 223 S C -2.770 171.836 174.600 0.009 0.000 1.123 223 S CA -1.649 56.550 58.200 -0.001 0.000 1.138 223 S CB 1.155 64.352 63.200 -0.006 0.000 0.984 223 S HN 0.472 nan 8.310 nan 0.000 0.474 224 P HA 0.333 nan 4.420 nan 0.000 0.274 224 P C 0.932 178.253 177.300 0.036 0.000 1.231 224 P CA -0.276 62.833 63.100 0.015 0.000 0.790 224 P CB 0.782 32.479 31.700 -0.006 0.000 0.951 225 G N 1.383 110.227 108.800 0.074 0.000 2.726 225 G HA2 0.220 4.178 3.960 -0.003 0.000 0.221 225 G HA3 0.220 4.178 3.960 -0.003 0.000 0.221 225 G C -0.441 174.539 174.900 0.135 0.000 1.327 225 G CA 0.059 45.266 45.100 0.178 0.000 0.884 225 G HN 0.370 nan 8.290 nan 0.000 0.581 226 L N 1.438 122.692 121.223 0.052 0.000 2.376 226 L HA 0.602 4.940 4.340 -0.003 0.000 0.275 226 L C -1.081 175.757 176.870 -0.054 0.000 0.987 226 L CA -0.408 54.403 54.840 -0.049 0.000 0.828 226 L CB 2.430 44.394 42.059 -0.158 0.000 1.249 226 L HN 0.183 nan 8.230 nan 0.000 0.409 227 S N 0.447 116.105 115.700 -0.069 0.000 2.556 227 S HA 0.332 4.800 4.470 -0.003 0.000 0.271 227 S C -0.202 174.357 174.600 -0.069 0.000 1.135 227 S CA -0.893 57.274 58.200 -0.055 0.000 0.858 227 S CB 2.233 65.410 63.200 -0.037 0.000 1.114 227 S HN 0.628 nan 8.310 nan 0.000 0.468 228 V N 0.316 120.198 119.914 -0.053 0.000 5.730 228 V HA -0.216 3.902 4.120 -0.003 0.000 0.132 228 V C 0.146 176.199 176.094 -0.068 0.000 0.734 228 V CA 0.302 62.573 62.300 -0.050 0.000 0.496 228 V CB -2.240 29.563 31.823 -0.032 0.000 0.199 228 V HN 0.689 nan 8.190 nan 0.000 0.350 229 L N 3.205 124.373 121.223 -0.092 0.000 2.535 229 L HA 0.023 4.360 4.340 -0.003 0.000 0.301 229 L C 0.269 177.095 176.870 -0.074 0.000 1.275 229 L CA -0.361 54.406 54.840 -0.120 0.000 0.843 229 L CB -0.788 41.179 42.059 -0.153 0.000 1.094 229 L HN 0.371 nan 8.230 nan 0.000 0.532 230 P HA -0.258 nan 4.420 nan 0.000 0.233 230 P C 0.260 177.561 177.300 0.003 0.000 0.801 230 P CA 1.678 64.778 63.100 -0.001 0.000 1.108 230 P CB 0.143 31.856 31.700 0.020 0.000 0.711 231 D N -5.930 114.474 120.400 0.006 0.000 2.092 231 D HA -0.057 4.581 4.640 -0.003 0.000 0.775 231 D C -0.662 175.649 176.300 0.019 0.000 0.464 231 D CA 0.328 54.336 54.000 0.013 0.000 1.291 231 D CB -0.793 40.019 40.800 0.020 0.000 1.165 231 D HN 0.339 nan 8.370 nan 0.000 0.355 232 D N 1.127 121.540 120.400 0.020 0.000 3.163 232 D HA 0.157 4.795 4.640 -0.003 0.000 0.284 232 D C 0.099 176.410 176.300 0.019 0.000 1.368 232 D CA -0.095 53.919 54.000 0.023 0.000 0.895 232 D CB 0.185 41.000 40.800 0.024 0.000 1.061 232 D HN 0.111 nan 8.370 nan 0.000 0.496 233 M N 1.448 121.055 119.600 0.013 0.000 2.078 233 M HA 0.302 4.780 4.480 -0.003 0.000 0.320 233 M C -2.767 173.553 176.300 0.033 0.000 0.969 233 M CA -1.710 53.590 55.300 0.001 0.000 0.929 233 M CB 2.432 35.000 32.600 -0.054 0.000 1.504 233 M HN -0.278 nan 8.290 nan 0.000 0.419 234 P HA -0.077 nan 4.420 nan 0.000 0.261 234 P C 0.317 177.695 177.300 0.130 0.000 1.173 234 P CA 0.318 63.476 63.100 0.096 0.000 0.760 234 P CB 0.205 31.957 31.700 0.087 0.000 0.783 235 F N 3.173 123.132 119.950 0.015 0.000 2.225 235 F HA -0.298 4.227 4.527 -0.003 0.000 0.302 235 F C 1.850 177.666 175.800 0.027 0.000 1.068 235 F CA 2.086 60.096 58.000 0.015 0.000 1.327 235 F CB -0.078 38.928 39.000 0.010 0.000 1.043 235 F HN 0.254 nan 8.300 nan 0.000 0.506 236 S N -0.471 115.378 115.700 0.247 0.000 2.357 236 S HA -0.145 4.323 4.470 -0.003 0.000 0.221 236 S C 2.034 176.678 174.600 0.074 0.000 1.031 236 S CA 1.192 59.489 58.200 0.162 0.000 0.982 236 S CB -0.937 62.347 63.200 0.141 0.000 0.853 236 S HN 0.242 nan 8.310 nan 0.000 0.458 237 V N 2.463 122.427 119.914 0.084 0.000 2.427 237 V HA -0.173 3.945 4.120 -0.003 0.000 0.248 237 V C 2.698 178.864 176.094 0.119 0.000 1.051 237 V CA 1.562 63.936 62.300 0.123 0.000 1.048 237 V CB -0.894 31.003 31.823 0.123 0.000 0.666 237 V HN 0.487 nan 8.190 nan 0.000 0.456 238 Q N -0.200 119.584 119.800 -0.027 0.000 2.016 238 Q HA -0.257 4.081 4.340 -0.003 0.000 0.200 238 Q C 2.332 178.250 176.000 -0.137 0.000 0.978 238 Q CA 1.703 57.434 55.803 -0.120 0.000 0.833 238 Q CB -0.232 28.369 28.738 -0.229 0.000 0.895 238 Q HN 0.503 nan 8.270 nan 0.000 0.427 239 E N 0.999 121.038 120.200 -0.268 0.000 2.265 239 E HA -0.162 4.186 4.350 -0.003 0.000 0.196 239 E C 1.226 177.782 176.600 -0.073 0.000 0.996 239 E CA 0.879 57.141 56.400 -0.230 0.000 0.832 239 E CB -0.042 29.488 29.700 -0.283 0.000 0.756 239 E HN 0.249 nan 8.360 nan 0.000 0.491 240 D N -0.780 119.618 120.400 -0.003 0.000 2.077 240 D HA -0.176 4.462 4.640 -0.003 0.000 0.193 240 D C 1.693 177.981 176.300 -0.020 0.000 0.989 240 D CA 1.187 55.188 54.000 0.002 0.000 0.831 240 D CB -0.547 40.272 40.800 0.032 0.000 0.979 240 D HN 0.290 nan 8.370 nan 0.000 0.449 241 Y N 1.721 121.959 120.300 -0.103 0.000 2.151 241 Y HA -0.192 4.356 4.550 -0.003 0.000 0.284 241 Y C 2.459 178.238 175.900 -0.202 0.000 1.166 241 Y CA 1.488 59.500 58.100 -0.146 0.000 1.163 241 Y CB -0.336 38.035 38.460 -0.148 0.000 0.974 241 Y HN 0.082 nan 8.280 nan 0.000 0.511 242 R N 1.144 121.636 120.500 -0.015 0.000 2.189 242 R HA -0.108 4.230 4.340 -0.003 0.000 0.223 242 R C 1.735 177.991 176.300 -0.073 0.000 1.092 242 R CA 1.498 57.552 56.100 -0.077 0.000 0.989 242 R CB -0.683 29.567 30.300 -0.083 0.000 0.876 242 R HN 0.440 nan 8.270 nan 0.000 0.457 243 R N 1.185 121.648 120.500 -0.062 0.000 2.310 243 R HA 0.139 4.477 4.340 -0.003 0.000 0.202 243 R C 1.004 177.273 176.300 -0.051 0.000 0.933 243 R CA 0.306 56.379 56.100 -0.046 0.000 1.054 243 R CB 0.134 30.415 30.300 -0.033 0.000 0.985 243 R HN 0.111 nan 8.270 nan 0.000 0.489 244 K N 0.845 121.193 120.400 -0.087 0.000 2.379 244 K HA 0.133 4.451 4.320 -0.003 0.000 0.194 244 K C 0.022 176.591 176.600 -0.051 0.000 1.031 244 K CA 0.148 56.395 56.287 -0.068 0.000 1.037 244 K CB 0.787 33.228 32.500 -0.099 0.000 0.824 244 K HN -0.008 nan 8.250 nan 0.000 0.516 245 V N 3.785 123.630 119.914 -0.116 0.000 2.405 245 V HA 0.056 4.174 4.120 -0.003 0.000 0.264 245 V C -1.661 174.417 176.094 -0.026 0.000 1.048 245 V CA -1.139 61.114 62.300 -0.079 0.000 0.966 245 V CB 1.083 32.830 31.823 -0.127 0.000 1.015 245 V HN -0.009 nan 8.190 nan 0.000 0.477 246 P HA -0.133 nan 4.420 nan 0.000 0.218 246 P C 0.116 177.361 177.300 -0.092 0.000 1.146 246 P CA 0.958 64.041 63.100 -0.027 0.000 0.820 246 P CB 0.180 31.875 31.700 -0.010 0.000 0.778 247 L N -1.279 119.851 121.223 -0.153 0.000 2.294 247 L HA 0.310 4.648 4.340 -0.003 0.000 0.283 247 L C -0.431 176.248 176.870 -0.317 0.000 1.015 247 L CA -0.768 53.843 54.840 -0.382 0.000 0.831 247 L CB -0.232 41.486 42.059 -0.569 0.000 1.217 247 L HN 0.050 nan 8.230 nan 0.000 0.420 248 Y N 2.242 122.535 120.300 -0.012 0.000 4.929 248 Y HA -0.333 4.215 4.550 -0.004 0.000 0.253 248 Y C 1.040 176.926 175.900 -0.025 0.000 0.946 248 Y CA 0.668 58.759 58.100 -0.016 0.000 1.905 248 Y CB -2.553 35.896 38.460 -0.018 0.000 1.400 248 Y HN 0.746 nan 8.280 nan 0.000 0.531 249 Q N -0.531 119.319 119.800 0.083 0.000 2.416 249 Q HA -0.231 4.107 4.340 -0.003 0.000 0.319 249 Q C 0.317 176.329 176.000 0.019 0.000 1.318 249 Q CA 1.853 57.671 55.803 0.025 0.000 0.915 249 Q CB -1.280 27.469 28.738 0.018 0.000 1.184 249 Q HN 0.826 nan 8.270 nan 0.000 0.444 250 R N -0.866 119.656 120.500 0.037 0.000 2.680 250 R HA 0.604 4.942 4.340 -0.003 0.000 0.269 250 R C -0.630 175.667 176.300 -0.005 0.000 1.026 250 R CA -0.871 55.233 56.100 0.006 0.000 0.889 250 R CB 1.052 31.367 30.300 0.025 0.000 1.241 250 R HN 0.095 nan 8.270 nan 0.000 0.463 251 N N 1.032 119.706 118.700 -0.043 0.000 2.317 251 N HA 0.020 4.758 4.740 -0.003 0.000 0.245 251 N C -0.290 175.213 175.510 -0.011 0.000 1.294 251 N CA -0.249 52.770 53.050 -0.052 0.000 0.924 251 N CB 0.758 39.198 38.487 -0.079 0.000 1.186 251 N HN 0.744 nan 8.380 nan 0.000 0.495 252 S N -0.889 114.807 115.700 -0.007 0.000 2.655 252 S HA 0.358 4.826 4.470 -0.003 0.000 0.265 252 S C 0.341 174.937 174.600 -0.007 0.000 1.240 252 S CA -0.613 57.594 58.200 0.012 0.000 0.986 252 S CB 0.353 63.565 63.200 0.020 0.000 0.985 252 S HN 0.828 nan 8.310 nan 0.000 0.562 253 S N 0.284 115.983 115.700 -0.003 0.000 2.730 253 S HA 0.707 5.175 4.470 -0.003 0.000 0.284 253 S C 1.200 175.796 174.600 -0.006 0.000 1.153 253 S CA -0.458 57.736 58.200 -0.010 0.000 0.995 253 S CB 0.797 63.989 63.200 -0.012 0.000 1.058 253 S HN 1.280 nan 8.310 nan 0.000 0.552 254 A N 0.176 122.992 122.820 -0.006 0.000 1.930 254 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 254 A C 2.049 179.636 177.584 0.005 0.000 1.175 254 A CA 1.479 53.515 52.037 -0.002 0.000 0.627 254 A CB -1.144 17.856 19.000 -0.001 0.000 0.815 254 A HN 0.988 nan 8.150 nan 0.000 0.443 255 E N -0.007 120.196 120.200 0.005 0.000 2.204 255 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 255 E C 1.706 178.314 176.600 0.013 0.000 0.990 255 E CA 1.243 57.648 56.400 0.010 0.000 0.821 255 E CB -0.091 29.612 29.700 0.006 0.000 0.750 255 E HN 0.761 nan 8.360 nan 0.000 0.477 256 E N -0.420 119.787 120.200 0.012 0.000 2.208 256 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 256 E C 1.963 178.577 176.600 0.022 0.000 0.988 256 E CA 0.739 57.151 56.400 0.019 0.000 0.828 256 E CB 0.384 30.099 29.700 0.025 0.000 0.763 256 E HN 0.149 nan 8.360 nan 0.000 0.478 257 V N 0.949 120.874 119.914 0.018 0.000 2.725 257 V HA -0.163 3.955 4.120 -0.003 0.000 0.247 257 V C 2.365 178.473 176.094 0.024 0.000 1.058 257 V CA 1.687 63.999 62.300 0.019 0.000 1.080 257 V CB 0.031 31.860 31.823 0.008 0.000 0.713 257 V HN 0.319 nan 8.190 nan 0.000 0.465 258 S N -0.360 115.353 115.700 0.022 0.000 2.428 258 S HA -0.185 4.283 4.470 -0.003 0.000 0.230 258 S C 1.565 176.189 174.600 0.041 0.000 1.014 258 S CA 1.172 59.387 58.200 0.025 0.000 0.957 258 S CB -0.400 62.813 63.200 0.021 0.000 0.784 258 S HN 0.552 nan 8.310 nan 0.000 0.499 259 D N 1.805 122.232 120.400 0.045 0.000 2.178 259 D HA -0.041 4.597 4.640 -0.003 0.000 0.201 259 D C 2.086 178.449 176.300 0.105 0.000 0.980 259 D CA 0.997 55.034 54.000 0.062 0.000 0.842 259 D CB -0.377 40.446 40.800 0.038 0.000 0.948 259 D HN 0.358 nan 8.370 nan 0.000 0.472 260 V N 0.857 120.826 119.914 0.092 0.000 2.343 260 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 260 V C 2.690 178.875 176.094 0.151 0.000 1.051 260 V CA 0.975 63.361 62.300 0.143 0.000 1.036 260 V CB -0.462 31.417 31.823 0.092 0.000 0.654 260 V HN 0.054 nan 8.190 nan 0.000 0.451 261 V N -0.454 119.505 119.914 0.075 0.000 2.358 261 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 261 V C 2.271 178.376 176.094 0.019 0.000 1.047 261 V CA 1.712 64.027 62.300 0.026 0.000 1.035 261 V CB -0.496 31.322 31.823 -0.009 0.000 0.658 261 V HN 0.398 nan 8.190 nan 0.000 0.452 262 I N -0.635 119.969 120.570 0.055 0.000 2.394 262 I HA -0.180 3.988 4.170 -0.003 0.000 0.251 262 I C 2.085 178.270 176.117 0.113 0.000 1.136 262 I CA 1.330 62.669 61.300 0.066 0.000 1.425 262 I CB -0.652 37.401 38.000 0.089 0.000 1.079 262 I HN 0.342 nan 8.210 nan 0.000 0.425 263 F N 0.738 120.698 119.950 0.016 0.000 2.113 263 F HA -0.152 4.374 4.527 -0.002 0.000 0.297 263 F C 2.147 177.961 175.800 0.023 0.000 1.103 263 F CA 1.609 59.623 58.000 0.023 0.000 1.248 263 F CB -0.510 38.501 39.000 0.019 0.000 0.999 263 F HN -0.053 nan 8.300 nan 0.000 0.475 264 L N -0.782 120.318 121.223 -0.206 0.000 2.191 264 L HA -0.252 4.086 4.340 -0.003 0.000 0.212 264 L C 2.166 178.911 176.870 -0.208 0.000 1.103 264 L CA 0.963 55.632 54.840 -0.285 0.000 0.769 264 L CB -0.757 41.239 42.059 -0.105 0.000 0.908 264 L HN 0.275 nan 8.230 nan 0.000 0.438 265 C N -1.186 118.041 119.300 -0.120 0.000 2.780 265 C HA 0.090 4.548 4.460 -0.003 0.000 0.267 265 C C 1.842 176.835 174.990 0.006 0.000 1.266 265 C CA -0.400 58.590 59.018 -0.046 0.000 1.709 265 C CB -0.755 26.948 27.740 -0.061 0.000 1.975 265 C HN 0.542 nan 8.230 nan 0.000 0.582 266 S N 2.809 118.482 115.700 -0.046 0.000 2.589 266 S HA 0.166 4.634 4.470 -0.003 0.000 0.265 266 S C -1.211 173.357 174.600 -0.055 0.000 1.342 266 S CA -0.406 57.790 58.200 -0.007 0.000 1.005 266 S CB 0.390 63.605 63.200 0.026 0.000 0.909 266 S HN 0.297 nan 8.310 nan 0.000 0.555 267 P HA 0.076 nan 4.420 nan 0.000 0.241 267 P C 0.358 177.644 177.300 -0.023 0.000 1.191 267 P CA 0.568 63.654 63.100 -0.022 0.000 0.771 267 P CB 0.028 31.723 31.700 -0.009 0.000 0.929 268 K N 0.071 120.459 120.400 -0.020 0.000 2.551 268 K HA 0.238 4.556 4.320 -0.003 0.000 0.192 268 K C 1.175 177.739 176.600 -0.059 0.000 1.027 268 K CA 0.373 56.681 56.287 0.034 0.000 1.059 268 K CB 0.124 32.729 32.500 0.174 0.000 0.831 268 K HN 0.077 nan 8.250 nan 0.000 0.508 269 A N 1.121 123.807 122.820 -0.224 0.000 2.630 269 A HA 0.038 4.356 4.320 -0.003 0.000 0.287 269 A C 1.242 178.751 177.584 -0.125 0.000 1.040 269 A CA -0.446 51.408 52.037 -0.306 0.000 0.971 269 A CB 0.069 18.587 19.000 -0.803 0.000 1.241 269 A HN 0.239 nan 8.150 nan 0.000 0.558 270 K N -1.269 119.106 120.400 -0.042 0.000 2.442 270 K HA -0.165 4.153 4.320 -0.003 0.000 0.199 270 K C 1.129 177.784 176.600 0.092 0.000 1.044 270 K CA 1.619 57.917 56.287 0.017 0.000 0.941 270 K CB -0.373 32.148 32.500 0.034 0.000 0.759 270 K HN 0.434 nan 8.250 nan 0.000 0.472 271 Y N 1.587 121.868 120.300 -0.032 0.000 2.458 271 Y HA 0.342 4.890 4.550 -0.004 0.000 0.256 271 Y C 0.209 176.102 175.900 -0.013 0.000 1.159 271 Y CA -1.197 56.897 58.100 -0.012 0.000 1.261 271 Y CB 0.527 38.987 38.460 0.000 0.000 1.119 271 Y HN -0.121 nan 8.280 nan 0.000 0.524 272 I N 0.922 121.468 120.570 -0.041 0.000 2.395 272 I HA 0.267 4.434 4.170 -0.003 0.000 0.289 272 I C 0.172 176.221 176.117 -0.115 0.000 1.023 272 I CA 0.138 61.388 61.300 -0.084 0.000 1.350 272 I CB 1.195 39.164 38.000 -0.051 0.000 1.409 272 I HN -0.035 nan 8.210 nan 0.000 0.507 273 T N 3.251 117.731 114.554 -0.123 0.000 2.977 273 T HA 0.459 4.807 4.350 -0.003 0.000 0.345 273 T C 0.212 174.861 174.700 -0.084 0.000 1.562 273 T CA 0.194 62.233 62.100 -0.102 0.000 1.090 273 T CB 1.272 70.070 68.868 -0.116 0.000 1.383 273 T HN 0.997 nan 8.240 nan 0.000 0.484 274 G N 2.316 111.077 108.800 -0.065 0.000 2.203 274 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.263 274 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.263 274 G C 0.271 175.146 174.900 -0.041 0.000 1.012 274 G CA 1.389 46.458 45.100 -0.052 0.000 0.749 274 G HN 1.528 nan 8.290 nan 0.000 0.512 275 T N -3.089 111.443 114.554 -0.036 0.000 2.926 275 T HA 0.691 5.039 4.350 -0.003 0.000 0.289 275 T C -0.123 174.569 174.700 -0.012 0.000 1.054 275 T CA -0.275 61.813 62.100 -0.020 0.000 1.015 275 T CB 2.690 71.553 68.868 -0.009 0.000 1.167 275 T HN 0.672 nan 8.240 nan 0.000 0.526 276 C N 1.715 121.013 119.300 -0.003 0.000 2.498 276 C HA 0.690 5.148 4.460 -0.003 0.000 0.316 276 C C -0.225 174.775 174.990 0.017 0.000 1.209 276 C CA -0.881 58.138 59.018 0.001 0.000 1.518 276 C CB 0.087 27.823 27.740 -0.008 0.000 2.147 276 C HN 0.862 nan 8.230 nan 0.000 0.483 277 I N 3.010 123.597 120.570 0.029 0.000 2.362 277 I HA 0.323 4.491 4.170 -0.003 0.000 0.289 277 I C 0.040 176.175 176.117 0.030 0.000 0.994 277 I CA -0.308 61.017 61.300 0.042 0.000 1.158 277 I CB 1.048 39.095 38.000 0.079 0.000 1.315 277 I HN 0.547 nan 8.210 nan 0.000 0.451 278 K N 4.896 125.310 120.400 0.022 0.000 2.218 278 K HA 0.476 4.794 4.320 -0.003 0.000 0.276 278 K C -0.500 176.113 176.600 0.022 0.000 1.022 278 K CA -0.424 55.874 56.287 0.018 0.000 0.946 278 K CB 1.710 34.217 32.500 0.012 0.000 1.000 278 K HN 0.358 nan 8.250 nan 0.000 0.468 279 V N 2.653 122.583 119.914 0.027 0.000 2.562 279 V HA 0.023 4.141 4.120 -0.003 0.000 0.274 279 V C -0.511 175.607 176.094 0.042 0.000 1.075 279 V CA -0.561 61.757 62.300 0.030 0.000 1.204 279 V CB 0.149 31.989 31.823 0.029 0.000 1.478 279 V HN 0.844 nan 8.190 nan 0.000 0.622 280 D N 0.344 120.774 120.400 0.050 0.000 2.398 280 D HA 0.199 4.837 4.640 -0.003 0.000 0.210 280 D C 1.676 178.023 176.300 0.078 0.000 1.094 280 D CA 0.558 54.612 54.000 0.091 0.000 0.839 280 D CB 0.552 41.428 40.800 0.126 0.000 0.963 280 D HN 0.544 nan 8.370 nan 0.000 0.506 281 G N 0.152 108.968 108.800 0.027 0.000 2.187 281 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.261 281 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.261 281 G C 1.216 176.099 174.900 -0.028 0.000 1.000 281 G CA 0.587 45.669 45.100 -0.029 0.000 0.718 281 G HN 1.399 nan 8.290 nan 0.000 0.519 282 G N -1.919 106.891 108.800 0.017 0.000 2.175 282 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 282 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 282 G C 0.930 175.882 174.900 0.087 0.000 0.982 282 G CA 1.217 46.330 45.100 0.022 0.000 0.641 282 G HN 1.557 nan 8.290 nan 0.000 0.527 283 Y N 2.793 123.076 120.300 -0.029 0.000 2.256 283 Y HA -0.117 4.431 4.550 -0.004 0.000 0.288 283 Y C 2.655 178.547 175.900 -0.013 0.000 1.155 283 Y CA 2.298 60.387 58.100 -0.017 0.000 1.203 283 Y CB -0.436 38.022 38.460 -0.003 0.000 0.980 283 Y HN 0.643 nan 8.280 nan 0.000 0.530 284 S N -1.006 114.635 115.700 -0.099 0.000 2.607 284 S HA 0.028 4.496 4.470 -0.003 0.000 0.224 284 S C 1.383 175.914 174.600 -0.115 0.000 0.969 284 S CA 0.518 58.599 58.200 -0.199 0.000 0.927 284 S CB -0.753 62.372 63.200 -0.124 0.000 0.772 284 S HN 0.466 nan 8.310 nan 0.000 0.533 285 L N 2.038 123.225 121.223 -0.060 0.000 2.607 285 L HA 0.220 4.558 4.340 -0.003 0.000 0.228 285 L C 0.959 177.809 176.870 -0.033 0.000 1.123 285 L CA 0.009 54.826 54.840 -0.038 0.000 0.890 285 L CB -0.270 41.777 42.059 -0.019 0.000 1.103 285 L HN 0.402 nan 8.230 nan 0.000 0.468 286 T N -1.218 113.310 114.554 -0.043 0.000 2.902 286 T HA 0.592 4.940 4.350 -0.003 0.000 0.283 286 T C -0.031 174.642 174.700 -0.046 0.000 1.009 286 T CA -0.817 61.271 62.100 -0.021 0.000 1.051 286 T CB 1.980 70.869 68.868 0.035 0.000 0.999 286 T HN 0.266 nan 8.240 nan 0.000 0.474 287 R N 1.031 121.516 120.500 -0.025 0.000 2.902 287 R HA 0.852 5.190 4.340 -0.003 0.000 0.258 287 R C -0.175 176.116 176.300 -0.015 0.000 1.071 287 R CA -1.271 54.813 56.100 -0.027 0.000 1.024 287 R CB 1.113 31.400 30.300 -0.021 0.000 1.184 287 R HN 0.740 nan 8.270 nan 0.000 0.492 288 A N 0.000 122.811 122.820 -0.016 0.000 2.254 288 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 288 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486