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 1yzq_1_A DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTIR DATA SEQUENCE LQLWDTAGQE RFRSLIPSYI RDSAAAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA LPGM 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.837 175.800 0.061 0.000 0.967 14 F CA 0.000 58.019 58.000 0.032 0.000 1.383 14 F CB 0.000 39.013 39.000 0.022 0.000 1.145 15 K N 3.684 124.171 120.400 0.146 0.000 2.349 15 K HA 0.572 4.884 4.320 -0.012 0.000 0.289 15 K C -1.333 175.310 176.600 0.072 0.000 1.064 15 K CA -0.252 56.086 56.287 0.086 0.000 0.947 15 K CB 0.521 32.935 32.500 -0.143 0.000 1.007 15 K HN 0.572 nan 8.250 nan 0.000 0.478 16 L N 5.457 126.780 121.223 0.166 0.000 2.298 16 L HA 0.314 4.646 4.340 -0.012 0.000 0.284 16 L C -0.791 176.196 176.870 0.195 0.000 1.013 16 L CA -0.458 54.459 54.840 0.129 0.000 0.824 16 L CB 1.657 43.820 42.059 0.174 0.000 1.221 16 L HN 0.411 nan 8.230 nan 0.000 0.418 17 V N 4.913 124.867 119.914 0.066 0.000 2.427 17 V HA 0.494 4.607 4.120 -0.012 0.000 0.286 17 V C -0.731 175.398 176.094 0.058 0.000 1.034 17 V CA -0.327 62.055 62.300 0.137 0.000 0.893 17 V CB 1.270 33.126 31.823 0.055 0.000 0.982 17 V HN 0.479 nan 8.190 nan 0.000 0.452 18 F N 6.867 126.825 119.950 0.014 0.000 2.410 18 F HA 0.678 5.198 4.527 -0.013 0.000 0.349 18 F C 0.112 175.840 175.800 -0.121 0.000 1.117 18 F CA -0.247 57.714 58.000 -0.064 0.000 1.104 18 F CB 1.433 40.404 39.000 -0.048 0.000 1.122 18 F HN 0.293 nan 8.300 nan 0.000 0.483 19 L N 2.481 123.611 121.223 -0.154 0.000 2.371 19 L HA 0.988 5.321 4.340 -0.012 0.000 0.262 19 L C -0.044 176.361 176.870 -0.775 0.000 1.006 19 L CA -0.846 53.708 54.840 -0.477 0.000 0.818 19 L CB 2.353 44.175 42.059 -0.394 0.000 1.354 19 L HN 0.744 nan 8.230 nan 0.000 0.415 20 G N 0.143 108.080 108.800 -1.438 0.000 2.361 20 G HA2 0.141 4.093 3.960 -0.012 0.000 0.305 20 G HA3 0.141 4.093 3.960 -0.012 0.000 0.305 20 G C -1.695 172.931 174.900 -0.455 0.000 1.367 20 G CA -0.920 43.503 45.100 -1.130 0.000 0.951 20 G HN 0.319 nan 8.290 nan 0.000 0.615 21 E N 0.712 120.926 120.200 0.023 0.000 2.422 21 E HA 0.163 4.505 4.350 -0.012 0.000 0.260 21 E C 1.089 177.768 176.600 0.132 0.000 1.108 21 E CA -0.070 56.470 56.400 0.233 0.000 0.943 21 E CB 0.420 30.272 29.700 0.255 0.000 0.961 21 E HN 0.749 nan 8.360 nan 0.000 0.443 22 Q N -0.245 119.658 119.800 0.172 0.000 2.395 22 Q HA 0.038 4.370 4.340 -0.012 0.000 0.271 22 Q C 0.164 176.178 176.000 0.024 0.000 1.026 22 Q CA 0.371 56.260 55.803 0.143 0.000 0.900 22 Q CB 0.589 29.455 28.738 0.214 0.000 1.266 22 Q HN 0.459 nan 8.270 nan 0.000 0.430 23 S N 0.372 116.027 115.700 -0.075 0.000 3.361 23 S HA -0.187 4.276 4.470 -0.012 0.000 0.288 23 S C 0.540 175.074 174.600 -0.110 0.000 1.269 23 S CA 0.750 58.776 58.200 -0.291 0.000 0.976 23 S CB -1.659 61.255 63.200 -0.477 0.000 1.162 23 S HN 0.982 nan 8.310 nan 0.000 0.643 24 V N -1.588 118.315 119.914 -0.018 0.000 3.129 24 V HA 0.582 4.695 4.120 -0.012 0.000 0.259 24 V C 1.734 177.842 176.094 0.023 0.000 1.116 24 V CA 1.321 63.632 62.300 0.017 0.000 1.127 24 V CB -0.345 31.506 31.823 0.047 0.000 0.742 24 V HN 1.743 nan 8.190 nan 0.000 0.474 25 G N 0.331 109.151 108.800 0.032 0.000 2.151 25 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.156 25 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.156 25 G C 0.497 175.438 174.900 0.068 0.000 1.017 25 G CA 0.265 45.405 45.100 0.067 0.000 0.686 25 G HN 0.465 nan 8.290 nan 0.000 0.503 26 K N -0.290 120.146 120.400 0.059 0.000 1.991 26 K HA -0.108 4.205 4.320 -0.012 0.000 0.212 26 K C 2.547 179.069 176.600 -0.130 0.000 1.049 26 K CA 2.050 58.365 56.287 0.048 0.000 0.932 26 K CB -0.373 32.175 32.500 0.081 0.000 0.717 26 K HN 0.311 nan 8.250 nan 0.000 0.441 27 T N 0.944 115.456 114.554 -0.069 0.000 2.746 27 T HA -0.101 4.241 4.350 -0.012 0.000 0.267 27 T C 2.135 176.807 174.700 -0.047 0.000 1.039 27 T CA 1.552 63.599 62.100 -0.088 0.000 1.142 27 T CB -0.170 68.676 68.868 -0.037 0.000 0.866 27 T HN 0.154 nan 8.240 nan 0.000 0.444 28 S N 1.246 116.959 115.700 0.022 0.000 2.383 28 S HA 0.076 4.539 4.470 -0.012 0.000 0.227 28 S C 2.025 176.701 174.600 0.127 0.000 1.026 28 S CA 0.667 58.928 58.200 0.102 0.000 0.981 28 S CB -0.422 62.910 63.200 0.220 0.000 0.818 28 S HN 0.341 nan 8.310 nan 0.000 0.472 29 L N 1.020 122.294 121.223 0.084 0.000 2.012 29 L HA -0.129 4.204 4.340 -0.012 0.000 0.210 29 L C 2.200 179.131 176.870 0.102 0.000 1.073 29 L CA 1.290 56.206 54.840 0.126 0.000 0.748 29 L CB -0.563 41.600 42.059 0.173 0.000 0.891 29 L HN 0.302 nan 8.230 nan 0.000 0.431 30 I N -0.877 119.633 120.570 -0.099 0.000 2.226 30 I HA -0.273 3.889 4.170 -0.012 0.000 0.245 30 I C 2.495 178.561 176.117 -0.085 0.000 1.100 30 I CA 1.497 62.722 61.300 -0.125 0.000 1.374 30 I CB -0.547 37.284 38.000 -0.281 0.000 1.057 30 I HN 0.252 nan 8.210 nan 0.000 0.413 31 T N 0.239 114.779 114.554 -0.024 0.000 2.720 31 T HA -0.231 4.112 4.350 -0.012 0.000 0.268 31 T C 1.988 176.709 174.700 0.036 0.000 1.037 31 T CA 1.593 63.726 62.100 0.056 0.000 1.144 31 T CB -0.266 68.672 68.868 0.117 0.000 0.864 31 T HN 0.189 nan 8.240 nan 0.000 0.444 32 R N 0.890 121.437 120.500 0.078 0.000 2.073 32 R HA -0.026 4.306 4.340 -0.012 0.000 0.234 32 R C 1.986 178.282 176.300 -0.006 0.000 1.134 32 R CA 1.463 57.613 56.100 0.084 0.000 0.952 32 R CB -1.166 29.218 30.300 0.141 0.000 0.850 32 R HN 0.432 nan 8.270 nan 0.000 0.433 33 F N -0.026 119.793 119.950 -0.219 0.000 2.134 33 F HA -0.126 4.394 4.527 -0.012 0.000 0.299 33 F C 1.758 177.278 175.800 -0.466 0.000 1.097 33 F CA 1.574 59.320 58.000 -0.424 0.000 1.264 33 F CB -0.091 38.328 39.000 -0.969 0.000 1.001 33 F HN 0.013 nan 8.300 nan 0.000 0.479 34 M N -1.342 117.814 119.600 -0.739 0.000 2.236 34 M HA -0.078 4.394 4.480 -0.012 0.000 0.266 34 M C 1.174 176.906 176.300 -0.946 0.000 1.070 34 M CA 1.625 56.261 55.300 -1.105 0.000 1.137 34 M CB -1.004 30.742 32.600 -1.423 0.000 1.378 34 M HN 0.323 nan 8.290 nan 0.000 0.426 35 Y N -1.736 118.455 120.300 -0.182 0.000 2.610 35 Y HA 0.164 4.706 4.550 -0.013 0.000 0.254 35 Y C 0.195 176.049 175.900 -0.077 0.000 1.110 35 Y CA -0.825 57.206 58.100 -0.117 0.000 1.238 35 Y CB 0.535 38.947 38.460 -0.080 0.000 1.322 35 Y HN 0.168 nan 8.280 nan 0.000 0.547 36 D N 2.002 122.414 120.400 0.019 0.000 2.708 36 D HA -0.169 4.463 4.640 -0.012 0.000 0.236 36 D C -0.242 176.109 176.300 0.085 0.000 1.146 36 D CA 1.125 55.146 54.000 0.035 0.000 0.662 36 D CB -0.706 40.096 40.800 0.005 0.000 1.059 36 D HN 0.396 nan 8.370 nan 0.000 0.428 37 S N -0.884 114.894 115.700 0.130 0.000 2.667 37 S HA 0.849 5.311 4.470 -0.012 0.000 0.292 37 S C -0.755 173.981 174.600 0.227 0.000 1.126 37 S CA -1.034 57.255 58.200 0.148 0.000 0.881 37 S CB 2.524 65.787 63.200 0.105 0.000 1.132 37 S HN 0.356 nan 8.310 nan 0.000 0.492 38 F N 0.896 120.868 119.950 0.036 0.000 2.615 38 F HA 0.589 5.108 4.527 -0.013 0.000 0.312 38 F C -1.993 173.825 175.800 0.029 0.000 1.119 38 F CA -0.459 57.562 58.000 0.035 0.000 0.979 38 F CB 1.911 40.931 39.000 0.033 0.000 1.266 38 F HN 0.744 nan 8.300 nan 0.000 0.444 39 D N 4.155 124.088 120.400 -0.778 0.000 2.492 39 D HA 0.281 4.914 4.640 -0.012 0.000 0.248 39 D C 0.103 175.905 176.300 -0.830 0.000 1.101 39 D CA -0.211 53.465 54.000 -0.540 0.000 0.840 39 D CB 1.298 41.923 40.800 -0.291 0.000 1.209 39 D HN 0.615 nan 8.370 nan 0.000 0.524 40 N N 1.440 119.914 118.700 -0.377 0.000 2.381 40 N HA -0.053 4.680 4.740 -0.012 0.000 0.182 40 N C -0.002 175.463 175.510 -0.076 0.000 1.025 40 N CA 0.734 53.707 53.050 -0.129 0.000 0.888 40 N CB 0.284 38.827 38.487 0.094 0.000 0.965 40 N HN 0.408 nan 8.380 nan 0.000 0.438 41 T N 1.513 116.017 114.554 -0.084 0.000 2.814 41 T HA -0.016 4.327 4.350 -0.012 0.000 0.297 41 T C -0.160 174.553 174.700 0.022 0.000 0.956 41 T CA -0.224 61.867 62.100 -0.014 0.000 1.123 41 T CB 0.359 69.210 68.868 -0.029 0.000 0.902 41 T HN 0.040 nan 8.240 nan 0.000 0.528 42 Y N 3.261 123.526 120.300 -0.058 0.000 2.480 42 Y HA 0.412 4.954 4.550 -0.013 0.000 0.341 42 Y C 0.175 176.052 175.900 -0.038 0.000 1.031 42 Y CA -1.107 56.966 58.100 -0.045 0.000 1.295 42 Y CB -0.287 38.168 38.460 -0.008 0.000 1.162 42 Y HN 0.682 nan 8.280 nan 0.000 0.523 43 Q N 5.811 125.484 119.800 -0.211 0.000 2.508 43 Q HA 0.760 5.093 4.340 -0.012 0.000 0.247 43 Q C -0.116 175.639 176.000 -0.409 0.000 1.047 43 Q CA -0.413 55.190 55.803 -0.333 0.000 0.783 43 Q CB 0.436 29.076 28.738 -0.163 0.000 1.172 43 Q HN 1.150 nan 8.270 nan 0.000 0.515 44 A N 2.118 124.493 122.820 -0.742 0.000 2.565 44 A HA 0.449 4.762 4.320 -0.012 0.000 0.237 44 A C 0.669 178.158 177.584 -0.159 0.000 1.053 44 A CA 0.405 52.195 52.037 -0.412 0.000 0.755 44 A CB -0.005 18.796 19.000 -0.332 0.000 0.980 44 A HN 0.725 nan 8.150 nan 0.000 0.506 45 T N 3.682 118.189 114.554 -0.078 0.000 2.870 45 T HA 0.301 4.644 4.350 -0.012 0.000 0.300 45 T C 0.383 174.920 174.700 -0.273 0.000 0.989 45 T CA 0.152 62.157 62.100 -0.158 0.000 1.139 45 T CB 0.075 68.851 68.868 -0.154 0.000 0.920 45 T HN 0.353 nan 8.240 nan 0.000 0.537 46 I N 4.067 124.443 120.570 -0.324 0.000 2.282 46 I HA 0.302 4.465 4.170 -0.012 0.000 0.290 46 I C 1.495 177.164 176.117 -0.747 0.000 1.090 46 I CA 0.088 61.101 61.300 -0.478 0.000 1.231 46 I CB -0.604 37.326 38.000 -0.117 0.000 1.434 46 I HN 0.966 nan 8.210 nan 0.000 0.487 47 G N 7.213 115.061 108.800 -1.587 0.000 5.206 47 G HA2 -0.313 3.639 3.960 -0.012 0.000 0.328 47 G HA3 -0.313 3.639 3.960 -0.012 0.000 0.328 47 G C 0.084 174.729 174.900 -0.425 0.000 1.382 47 G CA 0.634 45.265 45.100 -0.781 0.000 0.994 47 G HN 0.552 nan 8.290 nan 0.000 0.800 48 I N 0.691 120.974 120.570 -0.478 0.000 2.787 48 I HA 0.549 4.711 4.170 -0.012 0.000 0.294 48 I C -2.057 173.639 176.117 -0.702 0.000 1.365 48 I CA -0.827 60.050 61.300 -0.706 0.000 1.029 48 I CB 2.178 39.477 38.000 -1.169 0.000 1.313 48 I HN 0.343 nan 8.210 nan 0.000 0.431 49 D N 6.453 126.440 120.400 -0.688 0.000 2.646 49 D HA 0.428 5.061 4.640 -0.012 0.000 0.245 49 D C -1.350 174.552 176.300 -0.664 0.000 1.099 49 D CA 0.081 53.738 54.000 -0.572 0.000 0.849 49 D CB 2.074 42.697 40.800 -0.295 0.000 1.448 49 D HN 0.182 nan 8.370 nan 0.000 0.489 50 F N 1.250 121.042 119.950 -0.264 0.000 2.421 50 F HA 0.524 5.044 4.527 -0.012 0.000 0.337 50 F C 0.393 176.115 175.800 -0.129 0.000 1.105 50 F CA -0.629 57.208 58.000 -0.272 0.000 1.049 50 F CB 1.458 40.248 39.000 -0.350 0.000 1.139 50 F HN -0.040 nan 8.300 nan 0.000 0.479 51 L N 1.581 122.877 121.223 0.122 0.000 2.393 51 L HA 0.566 4.899 4.340 -0.012 0.000 0.260 51 L C -0.842 176.100 176.870 0.121 0.000 1.002 51 L CA -0.663 54.236 54.840 0.098 0.000 0.818 51 L CB 2.640 44.732 42.059 0.056 0.000 1.369 51 L HN 0.505 nan 8.230 nan 0.000 0.412 52 S N 1.189 116.944 115.700 0.093 0.000 2.500 52 S HA 0.683 5.145 4.470 -0.012 0.000 0.301 52 S C -1.079 173.567 174.600 0.076 0.000 1.092 52 S CA -0.623 57.637 58.200 0.099 0.000 1.030 52 S CB 2.049 65.297 63.200 0.079 0.000 1.031 52 S HN 0.382 nan 8.310 nan 0.000 0.483 53 K N 1.745 122.205 120.400 0.100 0.000 2.553 53 K HA 0.477 4.790 4.320 -0.012 0.000 0.250 53 K C -1.358 175.275 176.600 0.056 0.000 0.953 53 K CA -0.196 56.134 56.287 0.071 0.000 0.800 53 K CB 1.470 34.033 32.500 0.105 0.000 1.243 53 K HN 0.527 nan 8.250 nan 0.000 0.435 54 T N 4.896 119.438 114.554 -0.019 0.000 2.749 54 T HA 0.411 4.754 4.350 -0.012 0.000 0.287 54 T C -0.034 174.417 174.700 -0.414 0.000 0.970 54 T CA -0.482 61.472 62.100 -0.244 0.000 0.980 54 T CB 0.368 69.028 68.868 -0.347 0.000 0.924 54 T HN 0.403 nan 8.240 nan 0.000 0.456 55 M N 3.635 123.044 119.600 -0.318 0.000 2.108 55 M HA 0.321 4.793 4.480 -0.012 0.000 0.354 55 M C -1.003 175.118 176.300 -0.298 0.000 1.229 55 M CA -0.458 54.739 55.300 -0.171 0.000 1.081 55 M CB 0.775 33.367 32.600 -0.013 0.000 1.606 55 M HN 0.607 nan 8.290 nan 0.000 0.467 56 Y N 4.391 124.707 120.300 0.027 0.000 2.880 56 Y HA 0.394 4.937 4.550 -0.012 0.000 0.329 56 Y C -0.020 175.888 175.900 0.013 0.000 1.156 56 Y CA -0.491 57.620 58.100 0.019 0.000 1.348 56 Y CB 0.047 38.514 38.460 0.013 0.000 1.280 56 Y HN 0.536 nan 8.280 nan 0.000 0.516 57 L N 0.468 121.739 121.223 0.080 0.000 2.475 57 L HA 0.302 4.635 4.340 -0.012 0.000 0.253 57 L C 1.641 178.550 176.870 0.066 0.000 1.198 57 L CA 0.197 55.069 54.840 0.055 0.000 0.814 57 L CB 0.465 42.529 42.059 0.008 0.000 1.134 57 L HN 0.562 nan 8.230 nan 0.000 0.478 58 E N 0.265 120.493 120.200 0.047 0.000 2.110 58 E HA -0.173 4.169 4.350 -0.012 0.000 0.193 58 E C 1.255 177.880 176.600 0.041 0.000 0.988 58 E CA 1.819 58.245 56.400 0.044 0.000 0.804 58 E CB -0.311 29.407 29.700 0.030 0.000 0.745 58 E HN 0.816 nan 8.360 nan 0.000 0.458 59 D N -0.875 119.544 120.400 0.031 0.000 2.389 59 D HA 0.100 4.732 4.640 -0.012 0.000 0.206 59 D C 0.852 177.171 176.300 0.032 0.000 1.055 59 D CA 0.317 54.334 54.000 0.029 0.000 0.856 59 D CB 0.428 41.240 40.800 0.020 0.000 0.957 59 D HN 0.558 nan 8.370 nan 0.000 0.509 60 R N -0.815 119.703 120.500 0.029 0.000 2.734 60 R HA 0.532 4.865 4.340 -0.012 0.000 0.271 60 R C -1.411 174.900 176.300 0.019 0.000 1.021 60 R CA -0.626 55.492 56.100 0.029 0.000 0.893 60 R CB 0.923 31.230 30.300 0.013 0.000 1.244 60 R HN -0.335 nan 8.270 nan 0.000 0.464 61 T N 2.028 116.595 114.554 0.021 0.000 2.792 61 T HA 0.499 4.842 4.350 -0.012 0.000 0.280 61 T C -0.217 174.462 174.700 -0.035 0.000 0.990 61 T CA -0.557 61.518 62.100 -0.042 0.000 0.960 61 T CB 0.850 69.723 68.868 0.009 0.000 0.939 61 T HN 0.409 nan 8.240 nan 0.000 0.439 62 I N 3.088 123.574 120.570 -0.141 0.000 2.502 62 I HA 0.363 4.525 4.170 -0.012 0.000 0.276 62 I C 0.913 177.007 176.117 -0.038 0.000 1.057 62 I CA -0.852 60.373 61.300 -0.126 0.000 1.163 62 I CB 0.722 38.504 38.000 -0.363 0.000 1.288 62 I HN 0.629 nan 8.210 nan 0.000 0.479 63 R N 7.342 127.917 120.500 0.126 0.000 2.387 63 R HA 0.443 4.776 4.340 -0.012 0.000 0.321 63 R C -0.491 175.935 176.300 0.209 0.000 1.174 63 R CA -0.069 56.098 56.100 0.111 0.000 1.002 63 R CB -0.626 29.738 30.300 0.108 0.000 1.028 63 R HN 0.582 nan 8.270 nan 0.000 0.482 64 L N 2.459 123.777 121.223 0.158 0.000 2.367 64 L HA 0.193 4.526 4.340 -0.012 0.000 0.275 64 L C 0.525 177.536 176.870 0.234 0.000 1.129 64 L CA -0.099 54.870 54.840 0.215 0.000 0.839 64 L CB 1.352 43.533 42.059 0.204 0.000 1.133 64 L HN 0.699 nan 8.230 nan 0.000 0.453 65 Q N 5.069 125.043 119.800 0.290 0.000 2.431 65 Q HA 0.435 4.768 4.340 -0.012 0.000 0.249 65 Q C -1.049 175.248 176.000 0.494 0.000 1.025 65 Q CA -0.339 55.672 55.803 0.346 0.000 0.835 65 Q CB 1.688 30.649 28.738 0.371 0.000 1.207 65 Q HN 0.544 nan 8.270 nan 0.000 0.490 66 L N 2.398 123.865 121.223 0.406 0.000 2.278 66 L HA 0.317 4.649 4.340 -0.012 0.000 0.287 66 L C -0.752 176.371 176.870 0.421 0.000 1.072 66 L CA -0.473 54.618 54.840 0.419 0.000 0.819 66 L CB 0.344 42.572 42.059 0.282 0.000 1.176 66 L HN 0.515 nan 8.230 nan 0.000 0.435 67 W N 2.762 124.163 121.300 0.168 0.000 2.295 67 W HA 0.215 4.867 4.660 -0.013 0.000 0.333 67 W C 0.169 176.657 176.519 -0.053 0.000 0.990 67 W CA -0.796 56.560 57.345 0.018 0.000 1.453 67 W CB 0.523 30.019 29.460 0.060 0.000 1.263 67 W HN 0.341 nan 8.180 nan 0.000 0.380 68 D N 2.808 123.173 120.400 -0.058 0.000 2.393 68 D HA 0.113 4.746 4.640 -0.012 0.000 0.232 68 D C 0.373 176.564 176.300 -0.182 0.000 1.192 68 D CA 0.162 54.107 54.000 -0.093 0.000 0.882 68 D CB 0.617 41.314 40.800 -0.171 0.000 1.038 68 D HN 0.224 nan 8.370 nan 0.000 0.499 69 T N 0.495 115.006 114.554 -0.070 0.000 2.918 69 T HA 0.708 5.051 4.350 -0.012 0.000 0.283 69 T C 0.284 174.966 174.700 -0.031 0.000 1.001 69 T CA -0.999 61.050 62.100 -0.085 0.000 1.041 69 T CB 1.562 70.506 68.868 0.127 0.000 1.028 69 T HN 0.310 nan 8.240 nan 0.000 0.511 70 A N 0.923 123.731 122.820 -0.020 0.000 2.363 70 A HA 0.621 4.934 4.320 -0.012 0.000 0.270 70 A C 1.381 179.098 177.584 0.222 0.000 1.121 70 A CA -0.304 51.744 52.037 0.018 0.000 0.800 70 A CB 0.046 18.891 19.000 -0.258 0.000 1.052 70 A HN 1.192 nan 8.150 nan 0.000 0.493 71 G N 0.797 109.733 108.800 0.228 0.000 2.838 71 G HA2 0.120 4.073 3.960 -0.012 0.000 0.210 71 G HA3 0.120 4.073 3.960 -0.012 0.000 0.210 71 G C 0.593 175.707 174.900 0.357 0.000 1.153 71 G CA -0.082 45.193 45.100 0.292 0.000 0.778 71 G HN 0.765 nan 8.290 nan 0.000 0.539 72 Q N 0.016 120.052 119.800 0.393 0.000 2.330 72 Q HA 0.359 4.692 4.340 -0.012 0.000 0.279 72 Q C 1.691 177.876 176.000 0.308 0.000 1.024 72 Q CA 0.330 56.351 55.803 0.362 0.000 0.900 72 Q CB 0.812 29.799 28.738 0.414 0.000 1.221 72 Q HN 0.418 nan 8.270 nan 0.000 0.396 73 E N 3.690 123.994 120.200 0.173 0.000 2.171 73 E HA -0.278 4.065 4.350 -0.012 0.000 0.197 73 E C 1.591 178.196 176.600 0.009 0.000 0.997 73 E CA 1.996 58.455 56.400 0.098 0.000 0.810 73 E CB -0.705 29.028 29.700 0.056 0.000 0.738 73 E HN 0.768 nan 8.360 nan 0.000 0.467 74 R N -1.210 119.206 120.500 -0.139 0.000 2.285 74 R HA 0.130 4.463 4.340 -0.012 0.000 0.213 74 R C 1.306 177.347 176.300 -0.433 0.000 1.068 74 R CA 1.372 57.267 56.100 -0.342 0.000 1.004 74 R CB -0.404 29.598 30.300 -0.495 0.000 0.873 74 R HN 0.465 nan 8.270 nan 0.000 0.467 75 F N 0.073 120.081 119.950 0.096 0.000 2.678 75 F HA 0.343 4.863 4.527 -0.011 0.000 0.305 75 F C 2.814 178.674 175.800 0.099 0.000 1.090 75 F CA 0.175 58.242 58.000 0.112 0.000 1.272 75 F CB 0.149 39.255 39.000 0.176 0.000 1.060 75 F HN 0.046 nan 8.300 nan 0.000 0.576 76 R N 0.787 121.409 120.500 0.204 0.000 2.117 76 R HA -0.209 4.124 4.340 -0.012 0.000 0.243 76 R C 2.191 178.527 176.300 0.060 0.000 1.143 76 R CA 1.991 58.175 56.100 0.140 0.000 0.968 76 R CB -2.037 28.301 30.300 0.063 0.000 0.863 76 R HN 0.443 nan 8.270 nan 0.000 0.444 77 S N 0.214 115.933 115.700 0.030 0.000 2.469 77 S HA -0.008 4.454 4.470 -0.012 0.000 0.238 77 S C 1.968 176.541 174.600 -0.045 0.000 0.998 77 S CA 1.415 59.609 58.200 -0.010 0.000 0.957 77 S CB -0.217 62.977 63.200 -0.010 0.000 0.764 77 S HN 0.537 nan 8.310 nan 0.000 0.514 78 L N 0.373 121.551 121.223 -0.075 0.000 2.446 78 L HA 0.171 4.503 4.340 -0.012 0.000 0.219 78 L C 2.025 178.591 176.870 -0.506 0.000 1.116 78 L CA -0.030 54.620 54.840 -0.317 0.000 0.844 78 L CB -0.331 41.481 42.059 -0.411 0.000 0.970 78 L HN 0.226 nan 8.230 nan 0.000 0.457 79 I N 0.816 121.297 120.570 -0.149 0.000 2.151 79 I HA -0.196 3.967 4.170 -0.012 0.000 0.243 79 I C -0.017 176.132 176.117 0.053 0.000 1.080 79 I CA 1.843 63.188 61.300 0.075 0.000 1.339 79 I CB -2.401 35.754 38.000 0.258 0.000 1.039 79 I HN 0.161 nan 8.210 nan 0.000 0.409 80 P HA -0.154 nan 4.420 nan 0.000 0.216 80 P C 2.061 179.366 177.300 0.008 0.000 1.153 80 P CA 2.315 65.420 63.100 0.007 0.000 0.858 80 P CB -0.135 31.555 31.700 -0.016 0.000 0.789 81 S N -2.077 113.600 115.700 -0.039 0.000 2.399 81 S HA -0.206 4.256 4.470 -0.012 0.000 0.231 81 S C 2.047 176.749 174.600 0.171 0.000 1.022 81 S CA 0.991 59.206 58.200 0.025 0.000 0.983 81 S CB -1.843 61.358 63.200 0.002 0.000 0.803 81 S HN 0.251 nan 8.310 nan 0.000 0.480 82 Y N 1.195 121.591 120.300 0.160 0.000 2.314 82 Y HA 0.118 4.662 4.550 -0.011 0.000 0.293 82 Y C 2.357 178.218 175.900 -0.065 0.000 1.129 82 Y CA 0.591 58.800 58.100 0.181 0.000 1.201 82 Y CB -0.258 38.380 38.460 0.296 0.000 0.999 82 Y HN 0.272 nan 8.280 nan 0.000 0.541 83 I N -0.324 120.329 120.570 0.138 0.000 2.439 83 I HA -0.153 4.009 4.170 -0.012 0.000 0.251 83 I C 1.052 177.124 176.117 -0.075 0.000 1.139 83 I CA 0.314 61.629 61.300 0.025 0.000 1.438 83 I CB -0.259 37.785 38.000 0.074 0.000 1.085 83 I HN -0.042 nan 8.210 nan 0.000 0.427 84 R N 2.331 122.795 120.500 -0.060 0.000 2.504 84 R HA -0.178 4.155 4.340 -0.012 0.000 0.302 84 R C 0.216 176.424 176.300 -0.153 0.000 0.893 84 R CA 1.005 57.058 56.100 -0.078 0.000 1.138 84 R CB -0.333 29.945 30.300 -0.038 0.000 0.880 84 R HN 0.280 nan 8.270 nan 0.000 0.415 85 D N 0.702 121.036 120.400 -0.109 0.000 3.079 85 D HA -0.186 4.446 4.640 -0.012 0.000 0.214 85 D C -0.651 175.561 176.300 -0.146 0.000 1.145 85 D CA 1.521 55.453 54.000 -0.115 0.000 0.958 85 D CB -1.338 39.396 40.800 -0.110 0.000 1.117 85 D HN 0.642 nan 8.370 nan 0.000 0.416 86 S N -0.740 114.863 115.700 -0.161 0.000 2.549 86 S HA 0.518 4.981 4.470 -0.012 0.000 0.283 86 S C 1.372 175.932 174.600 -0.066 0.000 1.320 86 S CA -0.019 58.091 58.200 -0.149 0.000 1.058 86 S CB 2.128 65.242 63.200 -0.144 0.000 0.882 86 S HN 0.297 nan 8.310 nan 0.000 0.498 87 A N 2.589 125.397 122.820 -0.020 0.000 1.975 87 A HA 0.607 4.920 4.320 -0.012 0.000 0.215 87 A C 1.074 178.677 177.584 0.031 0.000 1.170 87 A CA 0.687 52.752 52.037 0.047 0.000 0.656 87 A CB -0.451 18.655 19.000 0.177 0.000 0.821 87 A HN 1.496 nan 8.150 nan 0.000 0.449 88 A N -1.374 121.444 122.820 -0.003 0.000 2.515 88 A HA 0.745 5.058 4.320 -0.012 0.000 0.298 88 A C -0.599 176.926 177.584 -0.099 0.000 1.059 88 A CA 0.073 52.076 52.037 -0.056 0.000 0.698 88 A CB 1.148 20.103 19.000 -0.076 0.000 1.289 88 A HN 1.393 nan 8.150 nan 0.000 0.404 89 A N 0.979 123.716 122.820 -0.138 0.000 2.343 89 A HA 0.666 4.978 4.320 -0.012 0.000 0.308 89 A C -1.117 176.293 177.584 -0.290 0.000 1.092 89 A CA -0.430 51.505 52.037 -0.170 0.000 0.751 89 A CB 1.255 20.205 19.000 -0.084 0.000 1.203 89 A HN 1.292 nan 8.150 nan 0.000 0.452 90 V N 3.411 123.025 119.914 -0.500 0.000 2.328 90 V HA 0.354 4.466 4.120 -0.012 0.000 0.278 90 V C -0.324 175.471 176.094 -0.498 0.000 1.021 90 V CA -0.446 61.440 62.300 -0.691 0.000 0.838 90 V CB 1.316 32.251 31.823 -1.480 0.000 0.999 90 V HN 0.623 nan 8.190 nan 0.000 0.447 91 V N 6.458 126.206 119.914 -0.277 0.000 2.347 91 V HA 0.430 4.543 4.120 -0.012 0.000 0.280 91 V C -0.068 175.975 176.094 -0.084 0.000 1.021 91 V CA -0.425 61.774 62.300 -0.169 0.000 0.847 91 V CB 1.740 33.544 31.823 -0.032 0.000 0.990 91 V HN 0.613 nan 8.190 nan 0.000 0.444 92 V N 6.555 126.406 119.914 -0.105 0.000 2.513 92 V HA 0.589 4.702 4.120 -0.012 0.000 0.299 92 V C -0.509 175.643 176.094 0.097 0.000 1.035 92 V CA -0.703 61.583 62.300 -0.024 0.000 0.889 92 V CB 1.366 33.184 31.823 -0.008 0.000 0.988 92 V HN 0.857 nan 8.190 nan 0.000 0.440 93 Y N 0.853 121.192 120.300 0.065 0.000 2.662 93 Y HA 0.839 5.383 4.550 -0.011 0.000 0.335 93 Y C -0.749 175.212 175.900 0.102 0.000 1.066 93 Y CA -1.519 56.652 58.100 0.119 0.000 1.116 93 Y CB 1.504 40.114 38.460 0.250 0.000 1.308 93 Y HN 0.505 nan 8.280 nan 0.000 0.502 94 D N 1.567 122.113 120.400 0.244 0.000 2.381 94 D HA 0.182 4.815 4.640 -0.012 0.000 0.235 94 D C 0.742 177.167 176.300 0.209 0.000 1.068 94 D CA -0.684 53.383 54.000 0.112 0.000 0.832 94 D CB 1.171 42.033 40.800 0.104 0.000 1.101 94 D HN 0.768 nan 8.370 nan 0.000 0.515 95 I N 1.585 122.207 120.570 0.086 0.000 2.657 95 I HA -0.129 4.034 4.170 -0.012 0.000 0.261 95 I C 1.529 177.708 176.117 0.103 0.000 1.212 95 I CA 1.545 62.928 61.300 0.138 0.000 1.453 95 I CB -0.552 37.474 38.000 0.043 0.000 1.092 95 I HN 0.346 nan 8.210 nan 0.000 0.452 96 T N -2.331 112.273 114.554 0.083 0.000 3.081 96 T HA 0.115 4.458 4.350 -0.012 0.000 0.250 96 T C 0.538 175.286 174.700 0.080 0.000 1.100 96 T CA -0.014 62.123 62.100 0.062 0.000 1.038 96 T CB -0.718 68.175 68.868 0.041 0.000 0.962 96 T HN 0.479 nan 8.240 nan 0.000 0.516 97 N N 0.398 119.173 118.700 0.125 0.000 2.626 97 N HA 0.424 5.157 4.740 -0.012 0.000 0.249 97 N C 0.791 176.406 175.510 0.176 0.000 1.021 97 N CA -0.355 52.775 53.050 0.133 0.000 0.886 97 N CB 1.571 40.136 38.487 0.129 0.000 1.149 97 N HN -0.112 nan 8.380 nan 0.000 0.517 98 V N 3.002 122.998 119.914 0.137 0.000 2.287 98 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 98 V C 2.164 178.363 176.094 0.176 0.000 1.053 98 V CA 1.958 64.353 62.300 0.158 0.000 1.027 98 V CB -0.750 31.138 31.823 0.108 0.000 0.646 98 V HN 0.755 nan 8.190 nan 0.000 0.447 99 N N 0.805 119.584 118.700 0.131 0.000 2.061 99 N HA -0.218 4.515 4.740 -0.012 0.000 0.193 99 N C 2.013 177.610 175.510 0.145 0.000 1.030 99 N CA 2.136 55.255 53.050 0.114 0.000 0.856 99 N CB -0.344 38.201 38.487 0.096 0.000 1.023 99 N HN 0.590 nan 8.380 nan 0.000 0.424 100 S N -1.004 114.810 115.700 0.190 0.000 2.382 100 S HA -0.174 4.288 4.470 -0.012 0.000 0.228 100 S C 2.014 176.770 174.600 0.261 0.000 1.027 100 S CA 0.899 59.243 58.200 0.241 0.000 0.991 100 S CB -0.963 62.391 63.200 0.257 0.000 0.823 100 S HN 0.418 nan 8.310 nan 0.000 0.469 101 F N 2.693 122.665 119.950 0.035 0.000 2.113 101 F HA 0.012 4.533 4.527 -0.010 0.000 0.297 101 F C 2.587 178.290 175.800 -0.162 0.000 1.103 101 F CA 1.734 59.561 58.000 -0.289 0.000 1.248 101 F CB -0.789 37.944 39.000 -0.446 0.000 0.999 101 F HN 0.236 nan 8.300 nan 0.000 0.475 102 Q N -0.397 119.304 119.800 -0.164 0.000 2.096 102 Q HA -0.233 4.100 4.340 -0.012 0.000 0.204 102 Q C 2.052 177.961 176.000 -0.152 0.000 0.982 102 Q CA 1.529 57.201 55.803 -0.218 0.000 0.850 102 Q CB -0.394 28.314 28.738 -0.050 0.000 0.901 102 Q HN 0.431 nan 8.270 nan 0.000 0.422 103 Q N -0.140 119.655 119.800 -0.008 0.000 2.364 103 Q HA -0.110 4.223 4.340 -0.012 0.000 0.209 103 Q C 2.189 178.308 176.000 0.199 0.000 0.977 103 Q CA 1.698 57.553 55.803 0.087 0.000 0.885 103 Q CB -0.497 28.377 28.738 0.225 0.000 0.941 103 Q HN 0.602 nan 8.270 nan 0.000 0.464 104 T N -2.811 111.817 114.554 0.124 0.000 2.881 104 T HA -0.098 4.245 4.350 -0.012 0.000 0.270 104 T C 1.821 176.565 174.700 0.073 0.000 1.068 104 T CA 1.577 63.784 62.100 0.177 0.000 1.131 104 T CB -0.329 68.560 68.868 0.035 0.000 0.871 104 T HN 0.118 nan 8.240 nan 0.000 0.479 105 T N 2.501 117.011 114.554 -0.073 0.000 2.746 105 T HA -0.095 4.248 4.350 -0.012 0.000 0.267 105 T C 1.888 176.567 174.700 -0.034 0.000 1.039 105 T CA 1.891 63.944 62.100 -0.077 0.000 1.142 105 T CB -0.295 68.496 68.868 -0.128 0.000 0.866 105 T HN 0.799 nan 8.240 nan 0.000 0.444 106 K N 0.278 120.641 120.400 -0.062 0.000 2.103 106 K HA -0.042 4.271 4.320 -0.012 0.000 0.204 106 K C 1.926 178.460 176.600 -0.110 0.000 1.052 106 K CA 0.978 57.191 56.287 -0.124 0.000 0.945 106 K CB -0.835 31.539 32.500 -0.210 0.000 0.722 106 K HN 0.403 nan 8.250 nan 0.000 0.443 107 W N 1.345 122.634 121.300 -0.018 0.000 2.335 107 W HA -0.023 4.635 4.660 -0.003 0.000 0.311 107 W C 1.932 178.445 176.519 -0.011 0.000 1.213 107 W CA 0.889 58.234 57.345 0.000 0.000 1.274 107 W CB -0.229 29.241 29.460 0.017 0.000 1.148 107 W HN -0.027 nan 8.180 nan 0.000 0.498 108 I N -0.400 120.297 120.570 0.211 0.000 2.252 108 I HA -0.287 3.876 4.170 -0.012 0.000 0.245 108 I C 2.194 178.343 176.117 0.053 0.000 1.102 108 I CA 1.340 62.703 61.300 0.104 0.000 1.385 108 I CB -0.628 37.410 38.000 0.062 0.000 1.064 108 I HN -0.040 nan 8.210 nan 0.000 0.414 109 D N 1.060 121.474 120.400 0.023 0.000 2.116 109 D HA -0.214 4.419 4.640 -0.012 0.000 0.193 109 D C 1.672 177.969 176.300 -0.005 0.000 0.998 109 D CA 1.619 55.614 54.000 -0.008 0.000 0.836 109 D CB -0.175 40.602 40.800 -0.038 0.000 0.951 109 D HN 0.298 nan 8.370 nan 0.000 0.449 110 D N 0.013 120.411 120.400 -0.003 0.000 2.149 110 D HA -0.116 4.517 4.640 -0.012 0.000 0.198 110 D C 2.263 178.585 176.300 0.036 0.000 0.990 110 D CA 0.371 54.372 54.000 0.001 0.000 0.839 110 D CB -0.257 40.538 40.800 -0.008 0.000 0.948 110 D HN 0.114 nan 8.370 nan 0.000 0.460 111 V N 1.117 121.069 119.914 0.065 0.000 2.358 111 V HA -0.180 3.933 4.120 -0.012 0.000 0.246 111 V C 2.515 178.621 176.094 0.019 0.000 1.047 111 V CA 1.312 63.641 62.300 0.049 0.000 1.035 111 V CB -0.274 31.581 31.823 0.053 0.000 0.658 111 V HN 0.139 nan 8.190 nan 0.000 0.452 112 R N 0.710 121.218 120.500 0.014 0.000 2.096 112 R HA -0.135 4.198 4.340 -0.012 0.000 0.235 112 R C 2.397 178.695 176.300 -0.004 0.000 1.127 112 R CA 1.994 58.095 56.100 0.002 0.000 0.968 112 R CB -1.042 29.258 30.300 -0.001 0.000 0.861 112 R HN 0.745 nan 8.270 nan 0.000 0.440 113 T N -2.050 112.500 114.554 -0.006 0.000 3.088 113 T HA -0.030 4.313 4.350 -0.012 0.000 0.259 113 T C 1.642 176.336 174.700 -0.009 0.000 1.122 113 T CA 0.886 62.979 62.100 -0.011 0.000 1.095 113 T CB 0.233 69.091 68.868 -0.017 0.000 0.930 113 T HN 0.096 nan 8.240 nan 0.000 0.508 114 E N 1.075 121.273 120.200 -0.005 0.000 2.166 114 E HA 0.109 4.451 4.350 -0.012 0.000 0.192 114 E C 2.184 178.778 176.600 -0.011 0.000 0.967 114 E CA 0.492 56.888 56.400 -0.006 0.000 0.840 114 E CB 0.211 29.910 29.700 -0.000 0.000 0.795 114 E HN 0.231 nan 8.360 nan 0.000 0.470 115 R N -0.676 119.818 120.500 -0.010 0.000 2.394 115 R HA 0.355 4.688 4.340 -0.012 0.000 0.220 115 R C 1.322 177.616 176.300 -0.011 0.000 0.887 115 R CA 0.538 56.630 56.100 -0.014 0.000 1.034 115 R CB 0.199 30.490 30.300 -0.016 0.000 1.179 115 R HN 0.239 nan 8.270 nan 0.000 0.561 116 G N 1.315 110.110 108.800 -0.009 0.000 2.596 116 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.304 116 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.304 116 G C 0.752 175.648 174.900 -0.007 0.000 1.189 116 G CA 0.745 45.840 45.100 -0.008 0.000 0.986 116 G HN 0.293 nan 8.290 nan 0.000 0.548 117 S N 1.049 116.745 115.700 -0.006 0.000 2.556 117 S HA 0.211 4.673 4.470 -0.012 0.000 0.216 117 S C 0.733 175.331 174.600 -0.004 0.000 0.970 117 S CA 0.548 58.746 58.200 -0.005 0.000 0.912 117 S CB 0.252 63.450 63.200 -0.004 0.000 0.790 117 S HN 0.512 nan 8.310 nan 0.000 0.504 118 D N 2.060 122.456 120.400 -0.006 0.000 2.870 118 D HA 0.205 4.838 4.640 -0.012 0.000 0.241 118 D C -0.597 175.700 176.300 -0.005 0.000 1.234 118 D CA 0.344 54.341 54.000 -0.004 0.000 0.844 118 D CB 0.397 41.191 40.800 -0.010 0.000 1.051 118 D HN 0.108 nan 8.370 nan 0.000 0.469 119 V N 0.951 120.861 119.914 -0.005 0.000 2.851 119 V HA 0.239 4.352 4.120 -0.012 0.000 0.307 119 V C -1.418 174.668 176.094 -0.014 0.000 1.129 119 V CA -0.870 61.424 62.300 -0.010 0.000 0.932 119 V CB 2.492 34.304 31.823 -0.018 0.000 1.024 119 V HN -0.133 nan 8.190 nan 0.000 0.426 120 I N 6.909 127.466 120.570 -0.021 0.000 2.352 120 I HA 0.433 4.596 4.170 -0.012 0.000 0.290 120 I C 0.095 176.173 176.117 -0.065 0.000 1.036 120 I CA -0.053 61.223 61.300 -0.040 0.000 1.336 120 I CB 0.900 38.869 38.000 -0.051 0.000 1.407 120 I HN 0.428 nan 8.210 nan 0.000 0.497 121 I N 6.981 127.517 120.570 -0.057 0.000 2.406 121 I HA 0.375 4.538 4.170 -0.012 0.000 0.290 121 I C -0.192 175.880 176.117 -0.074 0.000 0.999 121 I CA -0.695 60.565 61.300 -0.067 0.000 1.124 121 I CB 1.841 39.823 38.000 -0.029 0.000 1.289 121 I HN 0.462 nan 8.210 nan 0.000 0.441 122 M N 7.802 127.325 119.600 -0.129 0.000 2.243 122 M HA 0.461 4.934 4.480 -0.012 0.000 0.324 122 M C -1.678 174.565 176.300 -0.095 0.000 1.031 122 M CA -0.628 54.594 55.300 -0.130 0.000 0.949 122 M CB 1.539 33.997 32.600 -0.237 0.000 1.615 122 M HN 0.475 nan 8.290 nan 0.000 0.430 123 L N 6.880 128.123 121.223 0.032 0.000 2.265 123 L HA 0.687 5.019 4.340 -0.012 0.000 0.288 123 L C -1.503 175.402 176.870 0.057 0.000 1.058 123 L CA -0.156 54.780 54.840 0.160 0.000 0.809 123 L CB 1.058 43.346 42.059 0.382 0.000 1.179 123 L HN 0.592 nan 8.230 nan 0.000 0.429 124 V N 4.845 124.742 119.914 -0.029 0.000 2.409 124 V HA 0.590 4.703 4.120 -0.012 0.000 0.291 124 V C 0.625 176.426 176.094 -0.489 0.000 1.020 124 V CA -0.481 61.656 62.300 -0.273 0.000 0.848 124 V CB 1.373 33.051 31.823 -0.241 0.000 0.990 124 V HN 0.896 nan 8.190 nan 0.000 0.430 125 G N 3.842 112.226 108.800 -0.692 0.000 2.475 125 G HA2 0.266 4.219 3.960 -0.012 0.000 0.322 125 G HA3 0.266 4.219 3.960 -0.012 0.000 0.322 125 G C -0.256 174.342 174.900 -0.504 0.000 1.044 125 G CA -0.336 44.122 45.100 -1.070 0.000 1.047 125 G HN 0.663 nan 8.290 nan 0.000 0.436 126 N N 1.719 120.173 118.700 -0.411 0.000 2.482 126 N HA 0.265 4.998 4.740 -0.012 0.000 0.279 126 N C 0.007 175.455 175.510 -0.103 0.000 1.182 126 N CA -0.557 52.388 53.050 -0.175 0.000 0.969 126 N CB 0.520 38.946 38.487 -0.101 0.000 1.201 126 N HN 0.455 nan 8.380 nan 0.000 0.523 127 K N -0.347 120.024 120.400 -0.049 0.000 3.294 127 K HA -0.114 4.199 4.320 -0.012 0.000 0.277 127 K C 0.730 177.308 176.600 -0.037 0.000 1.235 127 K CA 0.745 57.012 56.287 -0.033 0.000 0.818 127 K CB -2.311 30.182 32.500 -0.011 0.000 1.371 127 K HN 0.856 nan 8.250 nan 0.000 0.520 128 T N -1.610 112.923 114.554 -0.035 0.000 3.098 128 T HA -0.138 4.205 4.350 -0.012 0.000 0.266 128 T C 1.410 176.066 174.700 -0.074 0.000 1.145 128 T CA 1.336 63.409 62.100 -0.045 0.000 1.092 128 T CB -0.201 68.645 68.868 -0.037 0.000 0.908 128 T HN 0.441 nan 8.240 nan 0.000 0.526 129 D N 1.599 121.954 120.400 -0.075 0.000 2.312 129 D HA -0.085 4.548 4.640 -0.012 0.000 0.211 129 D C 1.256 177.518 176.300 -0.063 0.000 0.964 129 D CA 0.405 54.353 54.000 -0.087 0.000 0.877 129 D CB -0.293 40.443 40.800 -0.107 0.000 0.924 129 D HN 0.445 nan 8.370 nan 0.000 0.515 130 L N 1.050 122.246 121.223 -0.046 0.000 2.998 130 L HA 0.319 4.652 4.340 -0.012 0.000 0.234 130 L C 1.965 178.821 176.870 -0.024 0.000 1.350 130 L CA -0.464 54.360 54.840 -0.027 0.000 1.202 130 L CB 0.229 42.281 42.059 -0.011 0.000 1.583 130 L HN -0.037 nan 8.230 nan 0.000 0.456 131 A N -0.256 122.542 122.820 -0.036 0.000 1.978 131 A HA -0.231 4.082 4.320 -0.012 0.000 0.220 131 A C 2.079 179.650 177.584 -0.022 0.000 1.170 131 A CA 1.667 53.683 52.037 -0.035 0.000 0.636 131 A CB -0.200 18.770 19.000 -0.050 0.000 0.810 131 A HN 0.500 nan 8.150 nan 0.000 0.448 132 D N -0.311 120.078 120.400 -0.019 0.000 2.219 132 D HA -0.078 4.554 4.640 -0.012 0.000 0.205 132 D C 1.255 177.551 176.300 -0.005 0.000 0.970 132 D CA 0.999 54.991 54.000 -0.012 0.000 0.851 132 D CB -0.002 40.792 40.800 -0.011 0.000 0.943 132 D HN 0.512 nan 8.370 nan 0.000 0.488 133 K N 0.276 120.674 120.400 -0.003 0.000 2.399 133 K HA 0.122 4.435 4.320 -0.012 0.000 0.204 133 K C 0.617 177.223 176.600 0.009 0.000 1.023 133 K CA -0.467 55.823 56.287 0.005 0.000 1.127 133 K CB 1.050 33.555 32.500 0.010 0.000 0.856 133 K HN -0.070 nan 8.250 nan 0.000 0.514 134 R N 1.755 122.257 120.500 0.004 0.000 2.538 134 R HA -0.075 4.257 4.340 -0.012 0.000 0.282 134 R C 0.440 176.745 176.300 0.007 0.000 1.009 134 R CA 0.691 56.795 56.100 0.007 0.000 1.063 134 R CB 0.483 30.782 30.300 -0.002 0.000 0.945 134 R HN 0.129 nan 8.270 nan 0.000 0.414 135 Q N 2.533 122.342 119.800 0.014 0.000 2.280 135 Q HA 0.155 4.488 4.340 -0.012 0.000 0.244 135 Q C -0.454 175.531 176.000 -0.025 0.000 0.847 135 Q CA 0.272 56.081 55.803 0.009 0.000 0.945 135 Q CB 1.390 30.148 28.738 0.032 0.000 1.115 135 Q HN 0.403 nan 8.270 nan 0.000 0.513 136 V N 2.326 122.209 119.914 -0.051 0.000 2.444 136 V HA 0.322 4.435 4.120 -0.012 0.000 0.294 136 V C 0.259 176.279 176.094 -0.124 0.000 1.022 136 V CA -0.824 61.365 62.300 -0.185 0.000 0.850 136 V CB 1.636 33.231 31.823 -0.381 0.000 0.992 136 V HN 0.185 nan 8.190 nan 0.000 0.426 137 S N 4.394 120.012 115.700 -0.136 0.000 2.614 137 S HA 0.365 4.827 4.470 -0.012 0.000 0.265 137 S C 1.170 175.736 174.600 -0.055 0.000 1.303 137 S CA -0.304 57.853 58.200 -0.071 0.000 1.000 137 S CB 1.018 64.181 63.200 -0.061 0.000 0.935 137 S HN 0.692 nan 8.310 nan 0.000 0.551 138 I N 0.611 121.192 120.570 0.017 0.000 2.361 138 I HA -0.141 4.022 4.170 -0.012 0.000 0.251 138 I C 2.062 178.150 176.117 -0.048 0.000 1.133 138 I CA 1.502 62.855 61.300 0.089 0.000 1.413 138 I CB -0.171 37.920 38.000 0.152 0.000 1.073 138 I HN 0.771 nan 8.210 nan 0.000 0.424 139 E N 0.693 120.855 120.200 -0.063 0.000 2.072 139 E HA -0.231 4.112 4.350 -0.012 0.000 0.191 139 E C 2.021 178.539 176.600 -0.137 0.000 0.985 139 E CA 1.273 57.618 56.400 -0.092 0.000 0.801 139 E CB -0.110 29.559 29.700 -0.051 0.000 0.750 139 E HN 0.500 nan 8.360 nan 0.000 0.452 140 E N -0.169 119.946 120.200 -0.141 0.000 2.077 140 E HA -0.147 4.195 4.350 -0.012 0.000 0.193 140 E C 2.135 178.651 176.600 -0.140 0.000 0.989 140 E CA 1.043 57.363 56.400 -0.133 0.000 0.800 140 E CB -0.284 29.289 29.700 -0.212 0.000 0.746 140 E HN 0.366 nan 8.360 nan 0.000 0.452 141 G N 0.948 109.558 108.800 -0.317 0.000 2.421 141 G HA2 -0.297 3.655 3.960 -0.012 0.000 0.216 141 G HA3 -0.297 3.655 3.960 -0.012 0.000 0.216 141 G C 1.288 175.612 174.900 -0.961 0.000 1.171 141 G CA 0.810 45.668 45.100 -0.403 0.000 0.775 141 G HN 0.205 nan 8.290 nan 0.000 0.543 142 E N -0.266 119.307 120.200 -1.045 0.000 2.085 142 E HA -0.125 4.217 4.350 -0.012 0.000 0.194 142 E C 2.507 178.921 176.600 -0.310 0.000 0.994 142 E CA 0.820 56.789 56.400 -0.717 0.000 0.801 142 E CB -0.128 29.366 29.700 -0.343 0.000 0.743 142 E HN 0.365 nan 8.360 nan 0.000 0.453 143 R N 1.339 121.720 120.500 -0.198 0.000 2.083 143 R HA -0.202 4.130 4.340 -0.012 0.000 0.237 143 R C 2.300 178.566 176.300 -0.056 0.000 1.137 143 R CA 1.867 57.914 56.100 -0.088 0.000 0.951 143 R CB -0.071 30.200 30.300 -0.049 0.000 0.851 143 R HN -0.032 nan 8.270 nan 0.000 0.434 144 K N -0.156 120.229 120.400 -0.025 0.000 2.057 144 K HA -0.127 4.186 4.320 -0.012 0.000 0.207 144 K C 1.949 178.538 176.600 -0.019 0.000 1.049 144 K CA 1.455 57.734 56.287 -0.012 0.000 0.931 144 K CB -0.196 32.309 32.500 0.008 0.000 0.714 144 K HN 0.260 nan 8.250 nan 0.000 0.440 145 A N 1.060 123.869 122.820 -0.019 0.000 1.883 145 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 145 A C 2.334 179.926 177.584 0.015 0.000 1.186 145 A CA 2.755 54.815 52.037 0.039 0.000 0.624 145 A CB -1.051 18.013 19.000 0.106 0.000 0.822 145 A HN 0.494 nan 8.150 nan 0.000 0.444 146 K N 0.009 120.400 120.400 -0.015 0.000 2.057 146 K HA -0.151 4.161 4.320 -0.012 0.000 0.207 146 K C 1.806 178.399 176.600 -0.010 0.000 1.049 146 K CA 1.818 58.099 56.287 -0.010 0.000 0.931 146 K CB -0.886 31.602 32.500 -0.020 0.000 0.714 146 K HN 0.750 nan 8.250 nan 0.000 0.440 147 E N 0.046 120.235 120.200 -0.018 0.000 2.085 147 E HA -0.041 4.301 4.350 -0.012 0.000 0.194 147 E C 1.818 178.408 176.600 -0.017 0.000 0.994 147 E CA 1.271 57.660 56.400 -0.019 0.000 0.801 147 E CB -0.113 29.571 29.700 -0.027 0.000 0.743 147 E HN 0.490 nan 8.360 nan 0.000 0.453 148 L N 0.753 121.967 121.223 -0.013 0.000 2.592 148 L HA 0.088 4.421 4.340 -0.012 0.000 0.227 148 L C -0.019 176.852 176.870 0.001 0.000 1.127 148 L CA -0.223 54.612 54.840 -0.009 0.000 0.884 148 L CB -0.169 41.884 42.059 -0.010 0.000 1.065 148 L HN 0.126 nan 8.230 nan 0.000 0.457 149 N N 1.048 119.750 118.700 0.004 0.000 2.714 149 N HA -0.141 4.592 4.740 -0.012 0.000 0.253 149 N C -0.422 175.097 175.510 0.014 0.000 1.024 149 N CA 1.019 54.073 53.050 0.007 0.000 0.726 149 N CB -1.101 37.387 38.487 0.002 0.000 0.908 149 N HN 0.323 nan 8.380 nan 0.000 0.542 150 V N -3.507 116.424 119.914 0.028 0.000 3.126 150 V HA 0.648 4.761 4.120 -0.012 0.000 0.314 150 V C 0.799 176.930 176.094 0.062 0.000 1.138 150 V CA -1.168 61.153 62.300 0.036 0.000 1.034 150 V CB 2.332 34.180 31.823 0.041 0.000 1.075 150 V HN 0.065 nan 8.190 nan 0.000 0.442 151 M N 1.977 121.606 119.600 0.048 0.000 2.202 151 M HA 0.538 5.010 4.480 -0.012 0.000 0.316 151 M C -0.925 175.472 176.300 0.162 0.000 1.138 151 M CA 0.058 55.400 55.300 0.071 0.000 1.151 151 M CB 1.114 33.715 32.600 0.002 0.000 1.422 151 M HN 0.780 nan 8.290 nan 0.000 0.471 152 F N 1.678 121.624 119.950 -0.006 0.000 2.591 152 F HA 0.786 5.306 4.527 -0.013 0.000 0.309 152 F C -1.645 174.152 175.800 -0.004 0.000 1.098 152 F CA -0.877 57.134 58.000 0.019 0.000 0.937 152 F CB 1.220 40.255 39.000 0.059 0.000 1.250 152 F HN 0.492 nan 8.300 nan 0.000 0.447 153 I N 3.561 123.517 120.570 -1.023 0.000 2.842 153 I HA 0.319 4.481 4.170 -0.012 0.000 0.297 153 I C -1.689 173.845 176.117 -0.972 0.000 1.380 153 I CA -0.348 60.486 61.300 -0.777 0.000 1.018 153 I CB 2.274 40.038 38.000 -0.392 0.000 1.311 153 I HN 0.640 nan 8.210 nan 0.000 0.439 154 E N 3.673 123.554 120.200 -0.532 0.000 2.191 154 E HA 0.571 4.913 4.350 -0.012 0.000 0.274 154 E C -1.162 175.371 176.600 -0.112 0.000 0.948 154 E CA -0.614 55.616 56.400 -0.282 0.000 0.802 154 E CB 2.236 31.904 29.700 -0.053 0.000 1.137 154 E HN 0.622 nan 8.360 nan 0.000 0.397 155 T N -1.403 113.104 114.554 -0.077 0.000 2.883 155 T HA 0.498 4.841 4.350 -0.012 0.000 0.296 155 T C -0.579 174.165 174.700 0.074 0.000 1.117 155 T CA -0.927 61.168 62.100 -0.008 0.000 1.006 155 T CB 1.769 70.592 68.868 -0.075 0.000 1.191 155 T HN 0.219 nan 8.240 nan 0.000 0.508 156 S N -0.014 115.758 115.700 0.120 0.000 2.733 156 S HA 0.591 5.054 4.470 -0.012 0.000 0.307 156 S C 1.231 175.826 174.600 -0.008 0.000 1.127 156 S CA -0.191 58.026 58.200 0.030 0.000 1.097 156 S CB 0.463 63.669 63.200 0.011 0.000 1.003 156 S HN 1.109 nan 8.310 nan 0.000 0.477 157 A N 5.116 127.930 122.820 -0.010 0.000 1.972 157 A HA -0.054 4.258 4.320 -0.012 0.000 0.219 157 A C 2.007 179.484 177.584 -0.179 0.000 1.169 157 A CA 1.749 53.808 52.037 0.037 0.000 0.635 157 A CB -0.471 18.644 19.000 0.192 0.000 0.810 157 A HN 0.828 nan 8.150 nan 0.000 0.446 158 K N -0.377 119.674 120.400 -0.582 0.000 2.025 158 K HA -0.029 4.284 4.320 -0.012 0.000 0.207 158 K C 1.993 178.274 176.600 -0.531 0.000 1.049 158 K CA 1.296 56.827 56.287 -1.261 0.000 0.933 158 K CB -0.293 31.525 32.500 -1.138 0.000 0.714 158 K HN 0.345 nan 8.250 nan 0.000 0.438 159 A N -0.473 122.189 122.820 -0.264 0.000 2.021 159 A HA 0.203 4.515 4.320 -0.012 0.000 0.216 159 A C 1.625 179.192 177.584 -0.028 0.000 1.163 159 A CA 1.143 53.112 52.037 -0.112 0.000 0.676 159 A CB -0.258 18.706 19.000 -0.060 0.000 0.818 159 A HN 0.612 nan 8.150 nan 0.000 0.453 160 G N -2.445 106.349 108.800 -0.009 0.000 2.194 160 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.236 160 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.236 160 G C 0.171 175.110 174.900 0.065 0.000 0.987 160 G CA 0.202 45.324 45.100 0.037 0.000 0.635 160 G HN 0.950 nan 8.290 nan 0.000 0.520 161 Y N 1.896 122.175 120.300 -0.034 0.000 2.729 161 Y HA 0.298 4.841 4.550 -0.013 0.000 0.331 161 Y C 1.280 177.169 175.900 -0.019 0.000 1.208 161 Y CA 1.271 59.355 58.100 -0.028 0.000 1.521 161 Y CB -0.334 38.099 38.460 -0.044 0.000 1.233 161 Y HN 0.436 nan 8.280 nan 0.000 0.539 162 N N 2.014 120.296 118.700 -0.695 0.000 2.863 162 N HA -0.297 4.436 4.740 -0.012 0.000 0.245 162 N C 0.603 175.980 175.510 -0.221 0.000 1.001 162 N CA 0.529 53.219 53.050 -0.600 0.000 0.901 162 N CB -0.870 37.104 38.487 -0.855 0.000 1.124 162 N HN 0.466 nan 8.380 nan 0.000 0.582 163 V N 0.254 120.124 119.914 -0.072 0.000 2.323 163 V HA -0.205 3.908 4.120 -0.012 0.000 0.244 163 V C 2.301 178.522 176.094 0.212 0.000 1.041 163 V CA 2.112 64.472 62.300 0.101 0.000 1.025 163 V CB -0.323 31.588 31.823 0.147 0.000 0.656 163 V HN 0.308 nan 8.190 nan 0.000 0.451 164 K N -0.226 120.262 120.400 0.147 0.000 2.097 164 K HA -0.264 4.049 4.320 -0.012 0.000 0.206 164 K C 2.272 178.952 176.600 0.135 0.000 1.049 164 K CA 1.676 58.080 56.287 0.196 0.000 0.933 164 K CB -0.040 32.525 32.500 0.107 0.000 0.717 164 K HN 0.410 nan 8.250 nan 0.000 0.442 165 Q N 0.642 120.453 119.800 0.018 0.000 2.084 165 Q HA -0.151 4.182 4.340 -0.012 0.000 0.202 165 Q C 1.915 177.878 176.000 -0.061 0.000 0.978 165 Q CA 1.253 57.032 55.803 -0.041 0.000 0.844 165 Q CB -0.318 28.348 28.738 -0.120 0.000 0.898 165 Q HN 0.263 nan 8.270 nan 0.000 0.426 166 L N -0.430 120.744 121.223 -0.082 0.000 1.971 166 L HA -0.188 4.144 4.340 -0.012 0.000 0.215 166 L C 1.773 178.492 176.870 -0.252 0.000 1.072 166 L CA 1.918 56.644 54.840 -0.191 0.000 0.758 166 L CB -0.758 41.174 42.059 -0.211 0.000 0.889 166 L HN 0.185 nan 8.230 nan 0.000 0.433 167 F N -0.329 119.493 119.950 -0.214 0.000 2.186 167 F HA -0.087 4.433 4.527 -0.012 0.000 0.299 167 F C 2.577 178.263 175.800 -0.190 0.000 1.090 167 F CA 1.106 58.912 58.000 -0.324 0.000 1.307 167 F CB -0.422 38.127 39.000 -0.753 0.000 1.019 167 F HN 0.026 nan 8.300 nan 0.000 0.489 168 R N 0.332 120.873 120.500 0.069 0.000 2.081 168 R HA -0.075 4.257 4.340 -0.012 0.000 0.235 168 R C 2.249 178.526 176.300 -0.038 0.000 1.131 168 R CA 1.134 57.251 56.100 0.028 0.000 0.960 168 R CB -0.678 29.647 30.300 0.042 0.000 0.856 168 R HN 0.307 nan 8.270 nan 0.000 0.436 169 R N 0.048 120.506 120.500 -0.069 0.000 2.075 169 R HA -0.039 4.294 4.340 -0.012 0.000 0.232 169 R C 2.379 178.611 176.300 -0.113 0.000 1.126 169 R CA 1.092 57.141 56.100 -0.086 0.000 0.963 169 R CB -0.398 29.844 30.300 -0.096 0.000 0.858 169 R HN -0.010 nan 8.270 nan 0.000 0.435 170 V N 1.159 120.975 119.914 -0.163 0.000 2.255 170 V HA -0.276 3.837 4.120 -0.012 0.000 0.247 170 V C 2.466 178.466 176.094 -0.155 0.000 1.051 170 V CA 2.099 64.288 62.300 -0.186 0.000 1.018 170 V CB -0.754 30.898 31.823 -0.285 0.000 0.641 170 V HN 0.422 nan 8.190 nan 0.000 0.445 171 A N -0.105 122.628 122.820 -0.144 0.000 1.902 171 A HA -0.132 4.180 4.320 -0.012 0.000 0.217 171 A C 2.412 179.901 177.584 -0.158 0.000 1.181 171 A CA 2.110 54.044 52.037 -0.172 0.000 0.623 171 A CB -0.811 18.113 19.000 -0.126 0.000 0.818 171 A HN 0.602 nan 8.150 nan 0.000 0.443 172 A N -0.328 122.430 122.820 -0.104 0.000 1.972 172 A HA 0.160 4.473 4.320 -0.012 0.000 0.219 172 A C 2.374 179.914 177.584 -0.074 0.000 1.169 172 A CA 1.987 53.977 52.037 -0.078 0.000 0.635 172 A CB -0.764 18.205 19.000 -0.053 0.000 0.810 172 A HN 1.072 nan 8.150 nan 0.000 0.446 173 A N -0.678 122.094 122.820 -0.081 0.000 2.072 173 A HA 0.348 4.660 4.320 -0.012 0.000 0.216 173 A C 0.955 178.506 177.584 -0.054 0.000 1.156 173 A CA -0.126 51.875 52.037 -0.061 0.000 0.701 173 A CB -0.444 18.519 19.000 -0.062 0.000 0.816 173 A HN 0.437 nan 8.150 nan 0.000 0.458 174 L N 2.152 123.321 121.223 -0.090 0.000 2.540 174 L HA 0.108 4.441 4.340 -0.012 0.000 0.276 174 L C -1.857 175.017 176.870 0.006 0.000 1.212 174 L CA -1.328 53.477 54.840 -0.058 0.000 0.893 174 L CB -0.025 41.891 42.059 -0.238 0.000 1.138 174 L HN 0.196 nan 8.230 nan 0.000 0.491 175 P HA -0.004 nan 4.420 nan 0.000 0.269 175 P C 0.697 178.069 177.300 0.120 0.000 1.209 175 P CA -0.137 63.008 63.100 0.076 0.000 0.776 175 P CB 0.819 32.563 31.700 0.072 0.000 0.876 176 G N 2.032 110.880 108.800 0.080 0.000 2.418 176 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.217 176 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.217 176 G C 0.702 175.670 174.900 0.113 0.000 1.158 176 G CA 0.650 45.805 45.100 0.091 0.000 0.771 176 G HN 0.436 nan 8.290 nan 0.000 0.545 177 M N 0.000 119.646 119.600 0.077 0.000 2.572 177 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 177 M CA 0.000 55.330 55.300 0.049 0.000 0.988 177 M CB 0.000 32.617 32.600 0.028 0.000 1.302 177 M HN 0.000 nan 8.290 nan 0.000 0.411