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 2gyb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.112 45.100 0.019 0.000 0.502 2 Q N -0.816 119.002 119.800 0.029 0.000 2.814 2 Q HA 0.705 5.045 4.340 -0.000 0.000 0.322 2 Q C -1.373 174.641 176.000 0.024 0.000 0.888 2 Q CA -1.094 54.736 55.803 0.044 0.000 0.768 2 Q CB 2.505 31.274 28.738 0.051 0.000 1.443 2 Q HN 0.430 nan 8.270 nan 0.000 0.497 3 K N 0.560 120.980 120.400 0.035 0.000 2.482 3 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 3 K C -1.323 175.286 176.600 0.015 0.000 0.936 3 K CA -0.619 55.663 56.287 -0.008 0.000 0.791 3 K CB 2.074 34.552 32.500 -0.037 0.000 1.213 3 K HN 0.436 nan 8.250 nan 0.000 0.428 4 V N 4.747 124.655 119.914 -0.010 0.000 2.790 4 V HA -0.045 4.075 4.120 -0.000 0.000 0.304 4 V C -0.119 175.999 176.094 0.041 0.000 1.142 4 V CA 0.454 62.767 62.300 0.022 0.000 1.282 4 V CB -0.166 31.658 31.823 0.001 0.000 0.877 4 V HN 0.913 nan 8.190 nan 0.000 0.504 5 H N 9.741 128.792 119.070 -0.033 0.000 3.187 5 H HA 0.131 4.687 4.556 -0.000 0.000 0.286 5 H C -1.398 173.899 175.328 -0.052 0.000 0.944 5 H CA -0.549 55.456 56.048 -0.072 0.000 1.429 5 H CB 0.911 30.660 29.762 -0.020 0.000 1.483 5 H HN 0.540 nan 8.280 nan 0.000 0.555 6 P HA -0.211 nan 4.420 nan 0.000 0.214 6 P C 0.556 177.710 177.300 -0.243 0.000 1.163 6 P CA 1.745 64.709 63.100 -0.226 0.000 0.883 6 P CB 0.327 31.980 31.700 -0.078 0.000 0.788 7 N N -0.244 118.181 118.700 -0.460 0.000 2.223 7 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 7 N C 2.105 177.605 175.510 -0.016 0.000 1.016 7 N CA 1.056 53.998 53.050 -0.179 0.000 0.863 7 N CB -0.519 37.929 38.487 -0.065 0.000 0.983 7 N HN 0.248 nan 8.380 nan 0.000 0.429 8 G N 0.772 109.648 108.800 0.128 0.000 2.551 8 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 8 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 8 G C 1.377 176.332 174.900 0.093 0.000 1.137 8 G CA -0.157 45.067 45.100 0.206 0.000 0.798 8 G HN 0.252 nan 8.290 nan 0.000 0.536 9 I N 0.652 121.242 120.570 0.034 0.000 2.852 9 I HA 0.116 4.286 4.170 -0.000 0.000 0.264 9 I C 2.294 178.407 176.117 -0.005 0.000 1.179 9 I CA 0.326 61.637 61.300 0.018 0.000 1.480 9 I CB 0.160 38.159 38.000 -0.003 0.000 1.111 9 I HN 0.212 nan 8.210 nan 0.000 0.441 10 R N 0.174 120.653 120.500 -0.035 0.000 2.466 10 R HA 0.211 4.551 4.340 -0.000 0.000 0.279 10 R C 1.241 177.463 176.300 -0.130 0.000 0.976 10 R CA -0.099 55.966 56.100 -0.057 0.000 1.081 10 R CB -0.366 29.908 30.300 -0.044 0.000 1.215 10 R HN 0.304 nan 8.270 nan 0.000 0.546 11 L N 0.480 121.611 121.223 -0.154 0.000 2.131 11 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 11 L C 2.404 179.020 176.870 -0.424 0.000 1.092 11 L CA 1.598 56.203 54.840 -0.391 0.000 0.759 11 L CB -0.452 41.460 42.059 -0.245 0.000 0.903 11 L HN 0.533 nan 8.230 nan 0.000 0.435 12 G N 0.271 109.004 108.800 -0.112 0.000 2.484 12 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 12 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 12 G C 1.067 175.938 174.900 -0.049 0.000 1.130 12 G CA 0.678 45.775 45.100 -0.005 0.000 0.784 12 G HN 0.437 nan 8.290 nan 0.000 0.543 13 I N -2.661 117.858 120.570 -0.086 0.000 4.883 13 I HA 0.446 4.616 4.170 -0.000 0.000 0.180 13 I C 0.376 176.433 176.117 -0.099 0.000 1.223 13 I CA -0.827 60.437 61.300 -0.061 0.000 1.616 13 I CB 0.202 38.185 38.000 -0.028 0.000 1.401 13 I HN -0.281 nan 8.210 nan 0.000 0.487 14 V N 2.324 122.199 119.914 -0.063 0.000 2.304 14 V HA 0.152 4.272 4.120 -0.000 0.000 0.239 14 V C -0.191 175.846 176.094 -0.094 0.000 1.201 14 V CA 0.661 62.922 62.300 -0.065 0.000 1.254 14 V CB -1.708 30.099 31.823 -0.028 0.000 1.335 14 V HN 0.650 nan 8.190 nan 0.000 0.491 15 K N 4.765 125.066 120.400 -0.165 0.000 2.429 15 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 15 K C -3.038 173.345 176.600 -0.361 0.000 1.592 15 K CA -0.746 55.421 56.287 -0.201 0.000 0.894 15 K CB 0.689 33.081 32.500 -0.181 0.000 1.417 15 K HN 0.228 nan 8.250 nan 0.000 0.457 16 P HA 0.017 nan 4.420 nan 0.000 0.271 16 P C -0.191 176.954 177.300 -0.259 0.000 1.233 16 P CA -0.110 62.844 63.100 -0.244 0.000 0.795 16 P CB 0.373 32.059 31.700 -0.023 0.000 0.936 17 W N 0.565 121.899 121.300 0.056 0.000 2.332 17 W HA 0.145 4.805 4.660 -0.000 0.000 0.351 17 W C 1.338 177.900 176.519 0.073 0.000 1.195 17 W CA -0.243 57.141 57.345 0.064 0.000 1.334 17 W CB 0.247 29.737 29.460 0.050 0.000 1.206 17 W HN 0.376 nan 8.180 nan 0.000 0.637 18 N N 0.582 119.469 118.700 0.312 0.000 2.396 18 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 18 N C -0.192 175.429 175.510 0.184 0.000 1.028 18 N CA 0.836 54.005 53.050 0.199 0.000 0.893 18 N CB 0.274 38.858 38.487 0.161 0.000 0.967 18 N HN 0.051 nan 8.380 nan 0.000 0.440 19 S N -0.573 115.274 115.700 0.246 0.000 2.677 19 S HA 0.206 4.676 4.470 -0.000 0.000 0.283 19 S C -0.653 174.132 174.600 0.308 0.000 1.159 19 S CA -0.749 57.617 58.200 0.276 0.000 1.001 19 S CB 2.765 66.156 63.200 0.317 0.000 1.032 19 S HN 0.019 nan 8.310 nan 0.000 0.487 20 T N 5.371 120.117 114.554 0.319 0.000 2.809 20 T HA 0.722 5.072 4.350 -0.000 0.000 0.296 20 T C -1.506 173.347 174.700 0.255 0.000 1.015 20 T CA -0.403 61.797 62.100 0.165 0.000 0.954 20 T CB 0.178 69.137 68.868 0.151 0.000 0.950 20 T HN 0.652 nan 8.240 nan 0.000 0.450 21 W N 4.856 126.070 121.300 -0.143 0.000 3.248 21 W HA 0.466 5.126 4.660 -0.000 0.000 0.311 21 W C -0.970 175.415 176.519 -0.224 0.000 1.258 21 W CA -2.496 54.681 57.345 -0.280 0.000 1.191 21 W CB -0.335 28.866 29.460 -0.433 0.000 1.389 21 W HN 0.610 nan 8.180 nan 0.000 0.561 22 F N 1.814 121.862 119.950 0.164 0.000 2.640 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.329 22 F C 0.567 176.363 175.800 -0.008 0.000 1.224 22 F CA -0.610 57.413 58.000 0.039 0.000 1.373 22 F CB -0.704 38.343 39.000 0.077 0.000 1.129 22 F HN 0.513 nan 8.300 nan 0.000 0.610 23 A N 1.613 124.604 122.820 0.286 0.000 2.346 23 A HA 0.505 4.825 4.320 -0.000 0.000 0.252 23 A C -0.164 177.611 177.584 0.318 0.000 1.089 23 A CA -0.242 51.857 52.037 0.103 0.000 0.797 23 A CB -0.140 18.829 19.000 -0.052 0.000 1.047 23 A HN 1.139 nan 8.150 nan 0.000 0.494 24 N N 0.267 119.090 118.700 0.205 0.000 3.570 24 N HA -0.008 4.732 4.740 -0.000 0.000 0.193 24 N C 0.011 175.649 175.510 0.213 0.000 1.465 24 N CA 0.206 53.420 53.050 0.273 0.000 0.791 24 N CB -0.687 38.090 38.487 0.484 0.000 1.677 24 N HN 0.344 nan 8.380 nan 0.000 0.678 25 T N 1.522 116.129 114.554 0.088 0.000 2.597 25 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 25 T C 1.561 176.344 174.700 0.138 0.000 1.053 25 T CA 2.706 64.844 62.100 0.064 0.000 1.165 25 T CB -0.073 68.807 68.868 0.020 0.000 0.863 25 T HN 0.672 nan 8.240 nan 0.000 0.427 26 K N 1.147 121.622 120.400 0.126 0.000 2.418 26 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 26 K C 1.563 178.255 176.600 0.153 0.000 1.035 26 K CA 0.901 57.261 56.287 0.122 0.000 1.003 26 K CB 0.128 32.678 32.500 0.083 0.000 0.793 26 K HN 0.232 nan 8.250 nan 0.000 0.494 27 E N -0.709 119.619 120.200 0.212 0.000 2.511 27 E HA 0.189 4.539 4.350 -0.000 0.000 0.209 27 E C 0.740 177.526 176.600 0.310 0.000 0.986 27 E CA -0.327 56.203 56.400 0.216 0.000 0.974 27 E CB -0.235 29.593 29.700 0.214 0.000 1.030 27 E HN 0.197 nan 8.360 nan 0.000 0.490 28 F N 0.803 120.884 119.950 0.219 0.000 2.202 28 F HA -0.116 4.411 4.527 -0.000 0.000 0.301 28 F C 1.748 177.711 175.800 0.271 0.000 1.082 28 F CA 1.518 59.700 58.000 0.304 0.000 1.313 28 F CB -0.406 38.686 39.000 0.155 0.000 1.024 28 F HN 0.150 nan 8.300 nan 0.000 0.495 29 A N 0.088 123.010 122.820 0.170 0.000 1.832 29 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 29 A C 2.131 179.717 177.584 0.005 0.000 1.204 29 A CA 1.624 53.694 52.037 0.054 0.000 0.606 29 A CB -1.150 17.909 19.000 0.098 0.000 0.849 29 A HN 0.380 nan 8.150 nan 0.000 0.445 30 D N 0.295 120.708 120.400 0.022 0.000 2.157 30 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 30 D C 1.672 177.912 176.300 -0.100 0.000 1.004 30 D CA 1.927 55.916 54.000 -0.019 0.000 0.854 30 D CB -0.533 40.265 40.800 -0.004 0.000 0.936 30 D HN 0.475 nan 8.370 nan 0.000 0.446 31 N N 0.582 119.181 118.700 -0.168 0.000 2.043 31 N HA -0.095 4.645 4.740 -0.000 0.000 0.193 31 N C 2.122 177.382 175.510 -0.415 0.000 1.037 31 N CA 0.602 53.399 53.050 -0.421 0.000 0.851 31 N CB -0.552 37.439 38.487 -0.826 0.000 1.027 31 N HN 0.174 nan 8.380 nan 0.000 0.422 32 L N 0.352 121.402 121.223 -0.288 0.000 1.990 32 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 32 L C 2.025 178.814 176.870 -0.135 0.000 1.072 32 L CA 1.667 56.342 54.840 -0.275 0.000 0.755 32 L CB -0.610 41.352 42.059 -0.161 0.000 0.889 32 L HN 0.216 nan 8.230 nan 0.000 0.432 33 D N -0.828 119.598 120.400 0.044 0.000 2.190 33 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 33 D C 2.282 178.605 176.300 0.037 0.000 0.992 33 D CA 1.430 55.509 54.000 0.131 0.000 0.854 33 D CB 0.112 40.949 40.800 0.061 0.000 0.936 33 D HN 0.152 nan 8.370 nan 0.000 0.462 34 S N -0.878 114.771 115.700 -0.084 0.000 2.395 34 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 34 S C 1.487 175.993 174.600 -0.156 0.000 1.027 34 S CA 1.038 59.171 58.200 -0.112 0.000 0.965 34 S CB -0.245 62.857 63.200 -0.164 0.000 0.812 34 S HN 0.238 nan 8.310 nan 0.000 0.482 35 D N 0.400 120.627 120.400 -0.289 0.000 2.144 35 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 35 D C 1.405 177.534 176.300 -0.285 0.000 0.978 35 D CA 1.013 54.798 54.000 -0.359 0.000 0.833 35 D CB -0.274 40.205 40.800 -0.536 0.000 0.961 35 D HN 0.451 nan 8.370 nan 0.000 0.470 36 F N 1.186 121.095 119.950 -0.069 0.000 2.293 36 F HA 0.044 4.571 4.527 0.000 0.000 0.297 36 F C 2.395 178.150 175.800 -0.076 0.000 1.089 36 F CA 0.464 58.429 58.000 -0.059 0.000 1.377 36 F CB -0.241 38.725 39.000 -0.056 0.000 1.051 36 F HN -0.172 nan 8.300 nan 0.000 0.511 37 K N 0.839 121.292 120.400 0.088 0.000 2.155 37 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 37 K C 2.011 178.607 176.600 -0.008 0.000 1.052 37 K CA 1.351 57.642 56.287 0.006 0.000 0.948 37 K CB -0.016 32.492 32.500 0.013 0.000 0.728 37 K HN 0.228 nan 8.250 nan 0.000 0.448 38 V N -1.433 118.487 119.914 0.011 0.000 2.548 38 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 38 V C 1.990 178.107 176.094 0.039 0.000 1.055 38 V CA 1.024 63.351 62.300 0.044 0.000 1.065 38 V CB -0.602 31.214 31.823 -0.013 0.000 0.681 38 V HN 0.205 nan 8.190 nan 0.000 0.462 39 R N 0.241 120.748 120.500 0.011 0.000 2.092 39 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 39 R C 2.523 178.821 176.300 -0.004 0.000 1.119 39 R CA 1.774 57.886 56.100 0.020 0.000 0.970 39 R CB -0.446 29.885 30.300 0.052 0.000 0.864 39 R HN 0.647 nan 8.270 nan 0.000 0.440 40 Q N -0.254 119.505 119.800 -0.068 0.000 2.062 40 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 40 Q C 1.725 177.613 176.000 -0.186 0.000 0.996 40 Q CA 2.036 57.725 55.803 -0.189 0.000 0.859 40 Q CB -0.313 28.199 28.738 -0.377 0.000 0.920 40 Q HN 0.416 nan 8.270 nan 0.000 0.415 41 Y N 0.166 120.463 120.300 -0.005 0.000 2.314 41 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 41 Y C 1.959 177.851 175.900 -0.012 0.000 1.129 41 Y CA 0.622 58.715 58.100 -0.012 0.000 1.201 41 Y CB -0.147 38.303 38.460 -0.016 0.000 0.999 41 Y HN 0.058 nan 8.280 nan 0.000 0.541 42 L N -0.880 120.421 121.223 0.130 0.000 2.551 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.228 42 L C 1.525 178.421 176.870 0.042 0.000 1.153 42 L CA 1.097 55.978 54.840 0.069 0.000 0.851 42 L CB -0.486 41.598 42.059 0.042 0.000 0.959 42 L HN 0.190 nan 8.230 nan 0.000 0.451 43 T N -1.544 113.030 114.554 0.033 0.000 3.037 43 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 43 T C 1.724 176.432 174.700 0.013 0.000 1.079 43 T CA 0.461 62.569 62.100 0.014 0.000 1.067 43 T CB 0.449 69.315 68.868 -0.002 0.000 0.948 43 T HN 0.273 nan 8.240 nan 0.000 0.496 44 K N 0.617 121.034 120.400 0.029 0.000 2.267 44 K HA 0.187 4.507 4.320 -0.000 0.000 0.213 44 K C 1.964 178.589 176.600 0.042 0.000 1.060 44 K CA 0.085 56.390 56.287 0.029 0.000 0.935 44 K CB 0.197 32.718 32.500 0.035 0.000 1.096 44 K HN -0.066 nan 8.250 nan 0.000 0.468 45 E N 1.112 121.356 120.200 0.072 0.000 2.331 45 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 45 E C 0.953 177.571 176.600 0.030 0.000 1.008 45 E CA 0.861 57.292 56.400 0.051 0.000 0.843 45 E CB 0.196 29.930 29.700 0.057 0.000 0.761 45 E HN 0.171 nan 8.360 nan 0.000 0.507 46 L N -0.322 120.920 121.223 0.032 0.000 3.017 46 L HA 0.308 4.648 4.340 -0.000 0.000 0.255 46 L C 1.485 178.365 176.870 0.018 0.000 1.247 46 L CA -0.065 54.788 54.840 0.021 0.000 1.038 46 L CB -0.721 41.350 42.059 0.020 0.000 1.380 46 L HN -0.103 nan 8.230 nan 0.000 0.548 47 A N 0.928 123.758 122.820 0.016 0.000 1.828 47 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 47 A C 1.174 178.766 177.584 0.012 0.000 1.203 47 A CA 1.140 53.184 52.037 0.012 0.000 0.614 47 A CB -0.267 18.738 19.000 0.009 0.000 0.844 47 A HN 0.242 nan 8.150 nan 0.000 0.445 48 K N 0.319 120.726 120.400 0.012 0.000 2.021 48 K HA 0.447 4.767 4.320 -0.000 0.000 0.238 48 K C 0.129 176.736 176.600 0.011 0.000 1.149 48 K CA 0.846 57.139 56.287 0.011 0.000 1.105 48 K CB -0.134 32.373 32.500 0.010 0.000 1.246 48 K HN 0.554 nan 8.250 nan 0.000 0.307 49 A N 0.139 122.966 122.820 0.012 0.000 2.465 49 A HA 0.093 4.413 4.320 -0.000 0.000 0.183 49 A C -0.155 177.439 177.584 0.016 0.000 2.089 49 A CA -0.073 51.972 52.037 0.013 0.000 1.171 49 A CB -0.140 18.868 19.000 0.013 0.000 1.039 49 A HN 0.240 nan 8.150 nan 0.000 0.429 50 S N -0.518 115.191 115.700 0.015 0.000 3.829 50 S HA -0.140 4.330 4.470 -0.000 0.000 0.461 50 S C -0.132 174.481 174.600 0.021 0.000 0.849 50 S CA 0.580 58.789 58.200 0.015 0.000 1.323 50 S CB -1.874 61.335 63.200 0.014 0.000 0.872 50 S HN 1.920 nan 8.310 nan 0.000 0.613 51 V N 2.701 122.628 119.914 0.021 0.000 2.403 51 V HA 0.236 4.356 4.120 -0.000 0.000 0.265 51 V C 1.301 177.415 176.094 0.032 0.000 1.034 51 V CA 1.013 63.330 62.300 0.029 0.000 1.036 51 V CB 0.919 32.756 31.823 0.024 0.000 1.032 51 V HN 0.762 nan 8.190 nan 0.000 0.478 52 S N 6.952 122.683 115.700 0.051 0.000 2.348 52 S HA 0.106 4.576 4.470 -0.000 0.000 0.219 52 S C 0.753 175.389 174.600 0.061 0.000 1.033 52 S CA 1.250 59.478 58.200 0.047 0.000 0.974 52 S CB -0.020 63.211 63.200 0.052 0.000 0.868 52 S HN 0.950 nan 8.310 nan 0.000 0.459 53 R N 0.169 120.730 120.500 0.101 0.000 2.810 53 R HA 0.564 4.904 4.340 -0.000 0.000 0.266 53 R C -1.714 174.635 176.300 0.083 0.000 1.061 53 R CA -0.873 55.289 56.100 0.104 0.000 0.943 53 R CB 0.756 31.141 30.300 0.141 0.000 1.237 53 R HN 0.176 nan 8.270 nan 0.000 0.459 54 I N -0.522 120.086 120.570 0.064 0.000 2.854 54 I HA 0.262 4.432 4.170 -0.000 0.000 0.280 54 I C -0.485 175.641 176.117 0.015 0.000 1.482 54 I CA -0.872 60.436 61.300 0.013 0.000 0.884 54 I CB 0.597 38.601 38.000 0.006 0.000 1.600 54 I HN 0.315 nan 8.210 nan 0.000 0.585 55 V N 4.286 124.216 119.914 0.026 0.000 2.928 55 V HA 0.182 4.302 4.120 -0.000 0.000 0.307 55 V C 0.640 176.737 176.094 0.005 0.000 1.105 55 V CA 0.567 62.897 62.300 0.049 0.000 1.223 55 V CB 1.023 32.891 31.823 0.075 0.000 0.930 55 V HN 0.535 nan 8.190 nan 0.000 0.499 56 I N 3.300 123.886 120.570 0.027 0.000 2.656 56 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 56 I C -0.573 175.547 176.117 0.004 0.000 1.144 56 I CA -0.451 60.830 61.300 -0.031 0.000 1.038 56 I CB 2.270 40.211 38.000 -0.099 0.000 1.244 56 I HN 0.638 nan 8.210 nan 0.000 0.420 57 E N 5.611 125.776 120.200 -0.058 0.000 2.275 57 E HA 0.514 4.864 4.350 -0.000 0.000 0.270 57 E C -1.243 175.266 176.600 -0.152 0.000 0.882 57 E CA -0.958 55.421 56.400 -0.035 0.000 0.758 57 E CB 2.804 32.513 29.700 0.014 0.000 1.195 57 E HN 0.410 nan 8.360 nan 0.000 0.419 58 R N 3.420 123.781 120.500 -0.231 0.000 2.371 58 R HA 0.314 4.654 4.340 -0.000 0.000 0.312 58 R C -2.310 173.850 176.300 -0.234 0.000 0.980 58 R CA -1.631 54.283 56.100 -0.310 0.000 0.867 58 R CB 1.408 31.356 30.300 -0.587 0.000 1.163 58 R HN 0.316 nan 8.270 nan 0.000 0.492 59 P HA 0.059 nan 4.420 nan 0.000 0.313 59 P C 0.585 178.058 177.300 0.288 0.000 1.419 59 P CA 0.145 63.328 63.100 0.138 0.000 0.842 59 P CB 0.357 32.113 31.700 0.094 0.000 2.041 60 A N -0.066 122.893 122.820 0.232 0.000 1.831 60 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 60 A C 0.910 178.575 177.584 0.135 0.000 1.223 60 A CA 1.750 53.916 52.037 0.215 0.000 0.604 60 A CB -0.952 18.116 19.000 0.113 0.000 0.878 60 A HN 0.532 nan 8.150 nan 0.000 0.450 61 K N -1.211 119.228 120.400 0.064 0.000 3.146 61 K HA 0.583 4.903 4.320 -0.000 0.000 0.168 61 K C -0.584 176.011 176.600 -0.008 0.000 1.075 61 K CA -0.012 56.287 56.287 0.021 0.000 0.843 61 K CB 0.640 33.152 32.500 0.019 0.000 1.002 61 K HN 0.222 nan 8.250 nan 0.000 0.597 62 S N 1.126 116.808 115.700 -0.030 0.000 2.661 62 S HA 0.646 5.116 4.470 -0.000 0.000 0.268 62 S C -2.136 172.410 174.600 -0.089 0.000 1.162 62 S CA -0.685 57.486 58.200 -0.048 0.000 0.817 62 S CB 1.547 64.733 63.200 -0.023 0.000 1.141 62 S HN 0.388 nan 8.310 nan 0.000 0.477 63 I N 1.672 122.189 120.570 -0.088 0.000 2.787 63 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 63 I C 0.325 176.394 176.117 -0.081 0.000 1.365 63 I CA -0.611 60.619 61.300 -0.116 0.000 1.029 63 I CB 2.108 40.012 38.000 -0.160 0.000 1.313 63 I HN 0.949 nan 8.210 nan 0.000 0.431 64 R N 3.555 124.011 120.500 -0.074 0.000 2.052 64 R HA 0.257 4.597 4.340 -0.000 0.000 0.224 64 R C -0.091 176.171 176.300 -0.064 0.000 1.149 64 R CA 0.644 56.711 56.100 -0.055 0.000 0.962 64 R CB 0.025 30.303 30.300 -0.037 0.000 0.856 64 R HN 0.475 nan 8.270 nan 0.000 0.433 65 V N 2.176 122.046 119.914 -0.074 0.000 4.190 65 V HA -0.168 3.952 4.120 -0.000 0.000 0.437 65 V C -0.463 175.577 176.094 -0.091 0.000 0.680 65 V CA 1.187 63.440 62.300 -0.078 0.000 1.799 65 V CB -1.588 30.192 31.823 -0.072 0.000 2.188 65 V HN 0.656 nan 8.190 nan 0.000 0.488 66 T N 3.346 117.828 114.554 -0.119 0.000 3.042 66 T HA 0.656 5.006 4.350 -0.000 0.000 0.356 66 T C -0.205 174.302 174.700 -0.322 0.000 1.233 66 T CA -0.425 61.547 62.100 -0.213 0.000 1.038 66 T CB 1.151 69.880 68.868 -0.233 0.000 1.089 66 T HN 0.805 nan 8.240 nan 0.000 0.531 67 I N 4.557 124.992 120.570 -0.226 0.000 2.363 67 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 67 I C -0.272 175.734 176.117 -0.185 0.000 1.075 67 I CA -0.695 60.506 61.300 -0.165 0.000 1.333 67 I CB 0.184 38.144 38.000 -0.068 0.000 1.415 67 I HN 0.622 nan 8.210 nan 0.000 0.502 68 H N 5.609 124.684 119.070 0.008 0.000 2.864 68 H HA 0.188 4.744 4.556 -0.000 0.000 0.281 68 H C -0.019 175.311 175.328 0.005 0.000 1.093 68 H CA -0.045 56.007 56.048 0.006 0.000 1.453 68 H CB 1.035 30.802 29.762 0.007 0.000 1.462 68 H HN 0.522 nan 8.280 nan 0.000 0.480 69 T N 0.988 115.607 114.554 0.109 0.000 2.912 69 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 69 T C 1.146 175.878 174.700 0.054 0.000 1.030 69 T CA -0.088 62.049 62.100 0.063 0.000 1.020 69 T CB 1.275 70.163 68.868 0.034 0.000 1.056 69 T HN 0.596 nan 8.240 nan 0.000 0.480 70 A N 3.588 126.430 122.820 0.036 0.000 1.897 70 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 70 A C 1.224 178.821 177.584 0.021 0.000 1.181 70 A CA 0.797 52.849 52.037 0.024 0.000 0.620 70 A CB -0.201 18.809 19.000 0.016 0.000 0.821 70 A HN 0.824 nan 8.150 nan 0.000 0.443 71 R N -0.445 120.066 120.500 0.019 0.000 2.477 71 R HA 0.322 4.662 4.340 -0.000 0.000 0.285 71 R C -2.549 173.759 176.300 0.014 0.000 1.415 71 R CA -1.534 54.575 56.100 0.014 0.000 1.446 71 R CB 0.699 31.006 30.300 0.011 0.000 1.110 71 R HN 0.128 nan 8.270 nan 0.000 0.590 72 P HA -0.107 nan 4.420 nan 0.000 0.228 72 P C 1.201 178.505 177.300 0.007 0.000 1.151 72 P CA 1.166 64.273 63.100 0.012 0.000 0.770 72 P CB 0.281 31.990 31.700 0.015 0.000 0.786 73 G N 1.077 109.881 108.800 0.007 0.000 2.440 73 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 73 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 73 G C 1.523 176.425 174.900 0.002 0.000 1.154 73 G CA 0.421 45.524 45.100 0.004 0.000 0.767 73 G HN 0.358 nan 8.290 nan 0.000 0.552 74 I N 0.310 120.882 120.570 0.003 0.000 2.617 74 I HA -0.033 4.137 4.170 -0.000 0.000 0.256 74 I C 2.429 178.546 176.117 0.000 0.000 1.167 74 I CA 0.446 61.747 61.300 0.002 0.000 1.469 74 I CB 0.184 38.186 38.000 0.004 0.000 1.098 74 I HN 0.053 nan 8.210 nan 0.000 0.436 75 V N 1.421 121.336 119.914 0.001 0.000 2.548 75 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 75 V C 2.243 178.333 176.094 -0.006 0.000 1.055 75 V CA 1.667 63.965 62.300 -0.002 0.000 1.065 75 V CB -0.363 31.460 31.823 -0.001 0.000 0.681 75 V HN 0.379 nan 8.190 nan 0.000 0.462 76 I N -0.333 120.234 120.570 -0.005 0.000 2.584 76 I HA 0.253 4.423 4.170 -0.000 0.000 0.255 76 I C 1.429 177.541 176.117 -0.008 0.000 1.145 76 I CA 0.903 62.199 61.300 -0.007 0.000 1.462 76 I CB -0.579 37.419 38.000 -0.004 0.000 1.102 76 I HN 0.494 nan 8.210 nan 0.000 0.433 77 G N 1.532 110.329 108.800 -0.006 0.000 2.782 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.228 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.228 77 G C -0.401 174.496 174.900 -0.006 0.000 1.372 77 G CA -0.750 44.346 45.100 -0.006 0.000 0.862 77 G HN 0.268 nan 8.290 nan 0.000 0.547 78 K N 1.284 121.681 120.400 -0.006 0.000 2.436 78 K HA 0.232 4.552 4.320 -0.000 0.000 0.282 78 K C 1.259 177.856 176.600 -0.006 0.000 1.044 78 K CA 0.707 56.991 56.287 -0.005 0.000 1.028 78 K CB 0.292 32.789 32.500 -0.005 0.000 0.919 78 K HN 1.019 nan 8.250 nan 0.000 0.474 79 K N 0.957 121.354 120.400 -0.005 0.000 3.100 79 K HA -0.274 4.046 4.320 -0.000 0.000 0.261 79 K C 0.177 176.773 176.600 -0.006 0.000 0.920 79 K CA 0.737 57.021 56.287 -0.005 0.000 0.683 79 K CB -2.471 30.026 32.500 -0.005 0.000 1.349 79 K HN 1.016 nan 8.250 nan 0.000 0.473 80 G N 0.267 109.063 108.800 -0.007 0.000 2.422 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.290 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.290 80 G C 0.212 175.105 174.900 -0.011 0.000 1.059 80 G CA 0.244 45.339 45.100 -0.009 0.000 1.242 80 G HN 0.587 nan 8.290 nan 0.000 0.520 81 E N 0.011 120.204 120.200 -0.012 0.000 2.354 81 E HA 0.015 4.365 4.350 -0.000 0.000 0.203 81 E C 1.655 178.245 176.600 -0.017 0.000 0.841 81 E CA 0.875 57.267 56.400 -0.014 0.000 1.046 81 E CB 0.307 30.000 29.700 -0.012 0.000 1.040 81 E HN 0.404 nan 8.360 nan 0.000 0.504 82 D N 0.533 120.923 120.400 -0.016 0.000 2.117 82 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 82 D C 2.089 178.376 176.300 -0.022 0.000 0.987 82 D CA 2.343 56.332 54.000 -0.019 0.000 0.829 82 D CB 0.066 40.858 40.800 -0.014 0.000 0.961 82 D HN 0.125 nan 8.370 nan 0.000 0.460 83 V N -0.720 119.182 119.914 -0.020 0.000 2.392 83 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 83 V C 2.217 178.295 176.094 -0.027 0.000 1.059 83 V CA 2.229 64.516 62.300 -0.023 0.000 1.051 83 V CB -1.009 30.802 31.823 -0.019 0.000 0.658 83 V HN 0.259 nan 8.190 nan 0.000 0.455 84 E N 0.809 120.994 120.200 -0.025 0.000 2.106 84 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 84 E C 2.176 178.756 176.600 -0.033 0.000 0.984 84 E CA 1.391 57.775 56.400 -0.027 0.000 0.806 84 E CB -0.063 29.624 29.700 -0.022 0.000 0.750 84 E HN 0.619 nan 8.360 nan 0.000 0.458 85 K N 0.732 121.111 120.400 -0.035 0.000 2.057 85 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 85 K C 2.026 178.592 176.600 -0.057 0.000 1.050 85 K CA 1.162 57.422 56.287 -0.044 0.000 0.935 85 K CB -0.349 32.126 32.500 -0.041 0.000 0.715 85 K HN 0.156 nan 8.250 nan 0.000 0.439 86 L N 0.291 121.483 121.223 -0.052 0.000 1.961 86 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 86 L C 2.751 179.584 176.870 -0.062 0.000 1.072 86 L CA 1.857 56.661 54.840 -0.060 0.000 0.749 86 L CB -0.616 41.418 42.059 -0.042 0.000 0.889 86 L HN 0.247 nan 8.230 nan 0.000 0.432 87 R N 0.608 121.079 120.500 -0.048 0.000 2.154 87 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 87 R C 2.292 178.561 176.300 -0.050 0.000 1.155 87 R CA 1.987 58.060 56.100 -0.045 0.000 0.979 87 R CB -0.093 30.185 30.300 -0.037 0.000 0.869 87 R HN 0.300 nan 8.270 nan 0.000 0.452 88 K N 0.084 120.451 120.400 -0.054 0.000 2.005 88 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 88 K C 2.049 178.604 176.600 -0.074 0.000 1.044 88 K CA 1.343 57.597 56.287 -0.056 0.000 0.942 88 K CB -0.040 32.430 32.500 -0.050 0.000 0.727 88 K HN 0.167 nan 8.250 nan 0.000 0.439 89 V N -0.545 119.311 119.914 -0.097 0.000 2.392 89 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 89 V C 2.084 178.078 176.094 -0.167 0.000 1.059 89 V CA 1.676 63.889 62.300 -0.145 0.000 1.051 89 V CB -0.743 30.965 31.823 -0.192 0.000 0.658 89 V HN 0.103 nan 8.190 nan 0.000 0.455 90 V N 1.081 120.915 119.914 -0.133 0.000 2.515 90 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 90 V C 3.091 179.149 176.094 -0.061 0.000 1.058 90 V CA 1.839 64.082 62.300 -0.095 0.000 1.064 90 V CB -1.240 30.550 31.823 -0.056 0.000 0.675 90 V HN 0.669 nan 8.190 nan 0.000 0.461 91 A N 0.335 123.119 122.820 -0.060 0.000 2.019 91 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 91 A C 1.856 179.416 177.584 -0.041 0.000 1.164 91 A CA 2.070 54.080 52.037 -0.046 0.000 0.644 91 A CB -0.599 18.375 19.000 -0.043 0.000 0.805 91 A HN 0.568 nan 8.150 nan 0.000 0.449 92 D N -0.185 120.184 120.400 -0.052 0.000 2.144 92 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 92 D C 1.530 177.818 176.300 -0.019 0.000 0.984 92 D CA 1.077 55.052 54.000 -0.041 0.000 0.834 92 D CB -0.260 40.504 40.800 -0.061 0.000 0.955 92 D HN 0.431 nan 8.370 nan 0.000 0.465 93 I N 0.609 121.173 120.570 -0.009 0.000 2.179 93 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 93 I C 0.989 177.112 176.117 0.010 0.000 1.088 93 I CA 0.763 62.084 61.300 0.035 0.000 1.357 93 I CB -0.361 37.690 38.000 0.086 0.000 1.051 93 I HN -0.072 nan 8.210 nan 0.000 0.409 94 A N -0.504 122.309 122.820 -0.010 0.000 2.385 94 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 94 A C 1.110 178.677 177.584 -0.027 0.000 1.094 94 A CA -0.106 51.917 52.037 -0.023 0.000 0.729 94 A CB 0.681 19.656 19.000 -0.041 0.000 1.194 94 A HN 0.299 nan 8.150 nan 0.000 0.442 95 G N 1.239 110.026 108.800 -0.023 0.000 2.485 95 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.221 95 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.221 95 G C 0.757 175.642 174.900 -0.025 0.000 1.115 95 G CA 1.177 46.264 45.100 -0.022 0.000 0.751 95 G HN 0.838 nan 8.290 nan 0.000 0.567 96 V N 3.441 123.337 119.914 -0.031 0.000 2.557 96 V HA 0.088 4.208 4.120 -0.000 0.000 0.301 96 V C -1.375 174.697 176.094 -0.037 0.000 1.026 96 V CA -1.090 61.190 62.300 -0.034 0.000 1.137 96 V CB 0.741 32.535 31.823 -0.048 0.000 0.917 96 V HN 0.227 nan 8.190 nan 0.000 0.484 97 P HA 0.224 nan 4.420 nan 0.000 0.264 97 P C -0.412 176.866 177.300 -0.037 0.000 1.236 97 P CA 0.190 63.272 63.100 -0.030 0.000 0.811 97 P CB 0.623 32.310 31.700 -0.022 0.000 0.840 98 A N 3.523 126.317 122.820 -0.042 0.000 2.295 98 A HA 0.500 4.820 4.320 -0.000 0.000 0.318 98 A C 0.290 177.848 177.584 -0.043 0.000 1.134 98 A CA -0.395 51.612 52.037 -0.050 0.000 0.827 98 A CB 0.865 19.831 19.000 -0.058 0.000 1.136 98 A HN 0.470 nan 8.150 nan 0.000 0.493 99 Q N 0.019 119.792 119.800 -0.045 0.000 2.364 99 Q HA 0.751 5.091 4.340 -0.000 0.000 0.204 99 Q C -1.008 174.966 176.000 -0.043 0.000 1.002 99 Q CA -0.355 55.425 55.803 -0.038 0.000 1.012 99 Q CB 1.170 29.888 28.738 -0.034 0.000 1.188 99 Q HN 0.739 nan 8.270 nan 0.000 0.522 100 I N 1.760 122.306 120.570 -0.040 0.000 2.741 100 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 100 I C -2.165 173.926 176.117 -0.043 0.000 1.482 100 I CA -0.371 60.902 61.300 -0.044 0.000 1.050 100 I CB 1.671 39.647 38.000 -0.039 0.000 1.388 100 I HN 0.802 nan 8.210 nan 0.000 0.428 101 N N 6.761 125.426 118.700 -0.058 0.000 2.321 101 N HA 0.640 5.380 4.740 -0.000 0.000 0.290 101 N C -0.643 174.827 175.510 -0.067 0.000 1.212 101 N CA -0.296 52.719 53.050 -0.057 0.000 0.767 101 N CB 2.574 41.020 38.487 -0.067 0.000 1.494 101 N HN 0.519 nan 8.380 nan 0.000 0.479 102 I N -1.827 118.716 120.570 -0.044 0.000 2.931 102 I HA 0.451 4.621 4.170 -0.000 0.000 0.322 102 I C 0.078 176.198 176.117 0.005 0.000 1.446 102 I CA -1.180 60.102 61.300 -0.029 0.000 0.825 102 I CB 0.704 38.696 38.000 -0.013 0.000 2.195 102 I HN 0.381 nan 8.210 nan 0.000 0.608 103 A N 2.657 125.485 122.820 0.014 0.000 2.484 103 A HA 0.394 4.714 4.320 -0.000 0.000 0.268 103 A C 0.845 178.539 177.584 0.182 0.000 1.114 103 A CA -0.141 51.974 52.037 0.129 0.000 0.780 103 A CB -0.163 18.994 19.000 0.261 0.000 1.061 103 A HN 0.751 nan 8.150 nan 0.000 0.505 104 E N 1.609 121.871 120.200 0.103 0.000 2.410 104 E HA 0.406 4.756 4.350 -0.000 0.000 0.255 104 E C -0.925 175.714 176.600 0.065 0.000 1.194 104 E CA -0.673 55.772 56.400 0.075 0.000 0.955 104 E CB 0.593 30.317 29.700 0.040 0.000 0.988 104 E HN 0.211 nan 8.360 nan 0.000 0.461 105 V N 1.488 121.423 119.914 0.036 0.000 2.378 105 V HA 0.243 4.362 4.120 -0.000 0.000 0.288 105 V C 0.168 176.260 176.094 -0.004 0.000 1.016 105 V CA -0.751 61.550 62.300 0.001 0.000 0.840 105 V CB 1.180 33.004 31.823 0.001 0.000 0.994 105 V HN 0.619 nan 8.190 nan 0.000 0.431 106 R N 3.978 124.469 120.500 -0.015 0.000 2.351 106 R HA 0.220 4.560 4.340 -0.000 0.000 0.318 106 R C -0.475 175.816 176.300 -0.015 0.000 1.055 106 R CA -0.341 55.752 56.100 -0.013 0.000 0.968 106 R CB -0.027 30.263 30.300 -0.017 0.000 0.974 106 R HN 0.637 nan 8.270 nan 0.000 0.439 107 K N 3.735 124.130 120.400 -0.008 0.000 6.098 107 K HA -0.132 4.188 4.320 -0.000 0.000 0.538 107 K C -2.347 174.248 176.600 -0.009 0.000 1.338 107 K CA 0.186 56.468 56.287 -0.008 0.000 1.473 107 K CB -0.553 31.940 32.500 -0.010 0.000 1.815 107 K HN 0.548 nan 8.250 nan 0.000 0.359 108 P HA -0.187 nan 4.420 nan 0.000 0.221 108 P C 0.592 177.889 177.300 -0.004 0.000 1.145 108 P CA 1.006 64.104 63.100 -0.004 0.000 0.795 108 P CB 0.213 31.914 31.700 0.002 0.000 0.775 109 E N -0.622 119.577 120.200 -0.002 0.000 2.219 109 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 109 E C 1.632 178.231 176.600 -0.002 0.000 0.998 109 E CA 0.831 57.231 56.400 0.001 0.000 0.818 109 E CB -0.516 29.185 29.700 0.001 0.000 0.741 109 E HN 0.351 nan 8.360 nan 0.000 0.477 110 L N 0.638 121.855 121.223 -0.009 0.000 2.375 110 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 110 L C 0.050 176.912 176.870 -0.013 0.000 1.108 110 L CA 0.169 55.001 54.840 -0.014 0.000 0.830 110 L CB 0.024 42.067 42.059 -0.027 0.000 0.959 110 L HN -0.060 nan 8.230 nan 0.000 0.457 111 D N 0.532 120.923 120.400 -0.016 0.000 2.336 111 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 111 D C 0.958 177.245 176.300 -0.022 0.000 1.213 111 D CA 0.194 54.183 54.000 -0.019 0.000 0.870 111 D CB 1.673 42.461 40.800 -0.019 0.000 1.076 111 D HN 0.041 nan 8.370 nan 0.000 0.483 112 A N 3.974 126.777 122.820 -0.028 0.000 1.883 112 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 112 A C 1.987 179.514 177.584 -0.094 0.000 1.186 112 A CA 1.091 53.093 52.037 -0.058 0.000 0.624 112 A CB -0.196 18.758 19.000 -0.076 0.000 0.822 112 A HN 0.340 nan 8.150 nan 0.000 0.444 113 K N -0.175 120.172 120.400 -0.088 0.000 2.228 113 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 113 K C 1.688 178.253 176.600 -0.058 0.000 1.045 113 K CA 1.231 57.466 56.287 -0.087 0.000 0.931 113 K CB -0.580 31.893 32.500 -0.046 0.000 0.727 113 K HN 0.630 nan 8.250 nan 0.000 0.458 114 L N -0.324 120.876 121.223 -0.037 0.000 2.253 114 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 114 L C 2.195 179.055 176.870 -0.016 0.000 1.078 114 L CA 0.123 54.952 54.840 -0.019 0.000 0.805 114 L CB -0.328 41.727 42.059 -0.007 0.000 0.963 114 L HN -0.205 nan 8.230 nan 0.000 0.459 115 V N 0.680 120.583 119.914 -0.020 0.000 2.594 115 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 115 V C 2.725 178.818 176.094 -0.002 0.000 1.069 115 V CA 1.729 64.028 62.300 -0.003 0.000 1.082 115 V CB -0.870 30.954 31.823 0.002 0.000 0.680 115 V HN 0.451 nan 8.190 nan 0.000 0.469 116 A N -0.163 122.634 122.820 -0.039 0.000 1.897 116 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 116 A C 2.053 179.628 177.584 -0.015 0.000 1.181 116 A CA 1.591 53.601 52.037 -0.045 0.000 0.620 116 A CB -0.459 18.470 19.000 -0.119 0.000 0.821 116 A HN 0.519 nan 8.150 nan 0.000 0.443 117 D N 0.499 120.889 120.400 -0.017 0.000 2.144 117 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 117 D C 2.441 178.751 176.300 0.016 0.000 0.984 117 D CA 1.816 55.816 54.000 -0.001 0.000 0.834 117 D CB -0.349 40.450 40.800 -0.002 0.000 0.955 117 D HN 0.586 nan 8.370 nan 0.000 0.465 118 S N 0.721 116.433 115.700 0.020 0.000 2.382 118 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 118 S C 2.107 176.738 174.600 0.052 0.000 1.027 118 S CA 0.533 58.752 58.200 0.031 0.000 0.991 118 S CB -0.248 62.969 63.200 0.029 0.000 0.823 118 S HN 0.096 nan 8.310 nan 0.000 0.469 119 I N 2.177 122.790 120.570 0.071 0.000 2.162 119 I HA -0.102 4.068 4.170 -0.000 0.000 0.238 119 I C 2.981 179.154 176.117 0.094 0.000 1.076 119 I CA 1.861 63.238 61.300 0.128 0.000 1.353 119 I CB -2.029 36.086 38.000 0.192 0.000 1.063 119 I HN 0.436 nan 8.210 nan 0.000 0.408 120 T N 0.496 115.077 114.554 0.044 0.000 2.699 120 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 120 T C 2.181 176.889 174.700 0.013 0.000 1.036 120 T CA 2.340 64.446 62.100 0.011 0.000 1.147 120 T CB -0.111 68.758 68.868 0.001 0.000 0.862 120 T HN 0.289 nan 8.240 nan 0.000 0.446 121 S N 1.164 116.879 115.700 0.024 0.000 2.359 121 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 121 S C 2.173 176.783 174.600 0.016 0.000 1.039 121 S CA 1.765 59.977 58.200 0.021 0.000 1.042 121 S CB -0.483 62.732 63.200 0.025 0.000 0.915 121 S HN 0.681 nan 8.310 nan 0.000 0.439 122 Q N -0.040 119.782 119.800 0.036 0.000 2.119 122 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 122 Q C 2.259 178.286 176.000 0.044 0.000 0.972 122 Q CA 0.956 56.785 55.803 0.044 0.000 0.847 122 Q CB -0.291 28.487 28.738 0.067 0.000 0.903 122 Q HN 0.360 nan 8.270 nan 0.000 0.433 123 L N 1.287 122.540 121.223 0.049 0.000 2.056 123 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 123 L C 1.799 178.650 176.870 -0.031 0.000 1.078 123 L CA 1.761 56.623 54.840 0.037 0.000 0.749 123 L CB -0.288 41.780 42.059 0.014 0.000 0.901 123 L HN 0.115 nan 8.230 nan 0.000 0.433 124 E N -0.649 119.503 120.200 -0.080 0.000 2.130 124 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 124 E C 2.044 178.548 176.600 -0.160 0.000 0.998 124 E CA 1.317 57.601 56.400 -0.193 0.000 0.806 124 E CB -0.082 29.498 29.700 -0.201 0.000 0.738 124 E HN 0.546 nan 8.360 nan 0.000 0.459 125 R N 0.419 120.875 120.500 -0.073 0.000 2.104 125 R HA 0.045 4.385 4.340 -0.000 0.000 0.208 125 R C 0.647 176.931 176.300 -0.028 0.000 1.168 125 R CA 1.222 57.295 56.100 -0.044 0.000 0.950 125 R CB -0.074 30.219 30.300 -0.012 0.000 0.778 125 R HN 0.075 nan 8.270 nan 0.000 0.482 126 R N -0.827 119.679 120.500 0.009 0.000 2.605 126 R HA 0.267 4.607 4.340 -0.000 0.000 0.255 126 R C -1.793 174.535 176.300 0.047 0.000 0.889 126 R CA -0.375 55.748 56.100 0.037 0.000 0.820 126 R CB -0.301 30.017 30.300 0.030 0.000 1.456 126 R HN 0.203 nan 8.270 nan 0.000 0.325 127 V N 3.776 123.730 119.914 0.066 0.000 3.048 127 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 127 V C -0.334 175.814 176.094 0.091 0.000 1.214 127 V CA -1.129 61.209 62.300 0.064 0.000 0.984 127 V CB 2.438 34.292 31.823 0.052 0.000 1.054 127 V HN 0.714 nan 8.190 nan 0.000 0.430 128 M N 5.500 125.141 119.600 0.068 0.000 2.408 128 M HA 0.053 4.533 4.480 -0.000 0.000 0.363 128 M C 0.716 177.080 176.300 0.107 0.000 1.636 128 M CA 0.593 55.937 55.300 0.075 0.000 1.029 128 M CB -0.031 32.583 32.600 0.023 0.000 2.068 128 M HN 0.827 nan 8.290 nan 0.000 0.466 129 F N 4.046 124.004 119.950 0.014 0.000 2.113 129 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 129 F C 2.327 178.128 175.800 0.001 0.000 1.103 129 F CA 1.777 59.788 58.000 0.019 0.000 1.248 129 F CB -0.304 38.719 39.000 0.038 0.000 0.999 129 F HN 0.587 nan 8.300 nan 0.000 0.475 130 R N 0.342 120.686 120.500 -0.260 0.000 2.185 130 R HA -0.211 4.129 4.340 -0.000 0.000 0.247 130 R C 2.285 178.350 176.300 -0.391 0.000 1.159 130 R CA 1.804 57.668 56.100 -0.392 0.000 0.988 130 R CB -0.173 30.020 30.300 -0.177 0.000 0.871 130 R HN 0.344 nan 8.270 nan 0.000 0.458 131 R N -0.548 119.804 120.500 -0.245 0.000 2.062 131 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 131 R C 2.439 178.629 176.300 -0.184 0.000 1.125 131 R CA 1.026 57.016 56.100 -0.184 0.000 0.966 131 R CB -0.334 29.911 30.300 -0.091 0.000 0.861 131 R HN 0.210 nan 8.270 nan 0.000 0.433 132 A N 2.395 125.124 122.820 -0.152 0.000 1.892 132 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 132 A C 2.353 179.848 177.584 -0.147 0.000 1.188 132 A CA 2.148 54.139 52.037 -0.076 0.000 0.631 132 A CB -0.670 18.380 19.000 0.082 0.000 0.822 132 A HN 0.404 nan 8.150 nan 0.000 0.447 133 M N -1.155 118.192 119.600 -0.421 0.000 2.077 133 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 133 M C 2.093 178.309 176.300 -0.140 0.000 1.070 133 M CA 2.437 57.534 55.300 -0.338 0.000 1.125 133 M CB -0.652 31.497 32.600 -0.752 0.000 1.339 133 M HN 0.237 nan 8.290 nan 0.000 0.409 134 K N 0.187 120.399 120.400 -0.314 0.000 2.160 134 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 134 K C 2.218 178.789 176.600 -0.048 0.000 1.047 134 K CA 1.403 57.491 56.287 -0.332 0.000 0.930 134 K CB 0.073 32.258 32.500 -0.525 0.000 0.720 134 K HN 0.319 nan 8.250 nan 0.000 0.450 135 R N -0.119 120.340 120.500 -0.067 0.000 2.057 135 R HA 0.047 4.387 4.340 -0.000 0.000 0.224 135 R C 2.370 178.681 176.300 0.018 0.000 1.136 135 R CA 1.210 57.300 56.100 -0.018 0.000 0.968 135 R CB -1.072 29.211 30.300 -0.029 0.000 0.863 135 R HN 0.254 nan 8.270 nan 0.000 0.433 136 A N 1.101 123.931 122.820 0.017 0.000 1.873 136 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 136 A C 2.440 180.055 177.584 0.051 0.000 1.193 136 A CA 2.131 54.190 52.037 0.037 0.000 0.629 136 A CB -0.879 18.152 19.000 0.052 0.000 0.826 136 A HN 0.110 nan 8.150 nan 0.000 0.447 137 V N -0.130 119.834 119.914 0.082 0.000 2.469 137 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 137 V C 2.681 178.809 176.094 0.056 0.000 1.064 137 V CA 2.359 64.702 62.300 0.072 0.000 1.066 137 V CB -0.748 31.143 31.823 0.114 0.000 0.667 137 V HN 0.737 nan 8.190 nan 0.000 0.461 138 Q N 0.631 120.480 119.800 0.083 0.000 2.137 138 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 138 Q C 1.867 177.885 176.000 0.029 0.000 0.960 138 Q CA 1.748 57.585 55.803 0.057 0.000 0.847 138 Q CB -0.315 28.459 28.738 0.059 0.000 0.915 138 Q HN 0.699 nan 8.270 nan 0.000 0.448 139 N N 0.121 118.837 118.700 0.026 0.000 2.080 139 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 139 N C 1.464 176.982 175.510 0.013 0.000 1.036 139 N CA 1.778 54.838 53.050 0.017 0.000 0.846 139 N CB -0.562 37.935 38.487 0.016 0.000 1.015 139 N HN 0.369 nan 8.380 nan 0.000 0.423 140 A N -0.015 122.815 122.820 0.017 0.000 2.019 140 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 140 A C 2.111 179.700 177.584 0.008 0.000 1.164 140 A CA 1.290 53.335 52.037 0.014 0.000 0.644 140 A CB -0.446 18.569 19.000 0.024 0.000 0.805 140 A HN 0.259 nan 8.150 nan 0.000 0.449 141 M N -1.209 118.395 119.600 0.007 0.000 2.334 141 M HA 0.123 4.603 4.480 -0.000 0.000 0.266 141 M C 1.897 178.197 176.300 -0.000 0.000 1.082 141 M CA 1.370 56.670 55.300 0.000 0.000 1.141 141 M CB -0.194 32.402 32.600 -0.007 0.000 1.380 141 M HN 0.331 nan 8.290 nan 0.000 0.440 142 R N 0.213 120.715 120.500 0.004 0.000 2.062 142 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 142 R C 1.858 178.156 176.300 -0.003 0.000 1.136 142 R CA 1.659 57.760 56.100 0.002 0.000 0.948 142 R CB -1.237 29.066 30.300 0.005 0.000 0.845 142 R HN 0.401 nan 8.270 nan 0.000 0.430 143 L N -0.358 120.863 121.223 -0.003 0.000 2.447 143 L HA 0.104 4.444 4.340 -0.000 0.000 0.225 143 L C 0.922 177.783 176.870 -0.014 0.000 1.148 143 L CA 1.854 56.689 54.840 -0.008 0.000 0.808 143 L CB -0.295 41.759 42.059 -0.008 0.000 0.928 143 L HN 0.541 nan 8.230 nan 0.000 0.448 144 G N -2.382 106.409 108.800 -0.014 0.000 2.130 144 G HA2 0.385 4.345 3.960 -0.000 0.000 0.151 144 G HA3 0.385 4.345 3.960 -0.000 0.000 0.151 144 G C 0.172 175.057 174.900 -0.026 0.000 1.173 144 G CA -0.086 45.001 45.100 -0.022 0.000 1.278 144 G HN 1.328 nan 8.290 nan 0.000 0.479 145 A N -1.101 121.692 122.820 -0.047 0.000 6.560 145 A HA 0.120 4.440 4.320 -0.000 0.000 0.337 145 A C 0.733 178.288 177.584 -0.049 0.000 1.915 145 A CA 2.017 54.016 52.037 -0.063 0.000 0.634 145 A CB -1.184 17.802 19.000 -0.023 0.000 1.742 145 A HN 1.666 nan 8.150 nan 0.000 0.412 146 K N -0.070 120.300 120.400 -0.051 0.000 2.412 146 K HA 0.430 4.750 4.320 -0.000 0.000 0.202 146 K C 0.689 177.445 176.600 0.259 0.000 1.102 146 K CA 0.746 57.075 56.287 0.071 0.000 1.027 146 K CB 1.256 33.754 32.500 -0.004 0.000 0.931 146 K HN 1.660 nan 8.250 nan 0.000 0.557 147 G N 1.025 109.979 108.800 0.258 0.000 2.632 147 G HA2 0.540 4.500 3.960 -0.000 0.000 0.292 147 G HA3 0.540 4.500 3.960 -0.000 0.000 0.292 147 G C -2.132 172.856 174.900 0.147 0.000 1.465 147 G CA -0.328 44.898 45.100 0.211 0.000 0.824 147 G HN -0.030 nan 8.290 nan 0.000 0.509 148 I N 0.046 120.647 120.570 0.051 0.000 2.752 148 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 148 I C -2.066 174.033 176.117 -0.029 0.000 1.507 148 I CA -0.691 60.644 61.300 0.059 0.000 1.038 148 I CB 2.027 40.049 38.000 0.036 0.000 1.390 148 I HN 0.731 nan 8.210 nan 0.000 0.435 149 K N 6.491 126.940 120.400 0.083 0.000 2.501 149 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 149 K C -2.191 174.557 176.600 0.248 0.000 0.934 149 K CA -0.526 55.765 56.287 0.007 0.000 0.797 149 K CB 2.508 34.934 32.500 -0.123 0.000 1.270 149 K HN 0.380 nan 8.250 nan 0.000 0.431 150 V N 2.482 122.480 119.914 0.141 0.000 2.823 150 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 150 V C -0.860 175.436 176.094 0.336 0.000 1.072 150 V CA -0.733 61.725 62.300 0.263 0.000 0.937 150 V CB 1.792 33.758 31.823 0.237 0.000 1.013 150 V HN 0.902 nan 8.190 nan 0.000 0.430 151 E N 2.108 122.550 120.200 0.403 0.000 2.356 151 E HA 0.780 5.130 4.350 -0.000 0.000 0.275 151 E C -2.277 174.483 176.600 0.266 0.000 0.904 151 E CA -0.503 56.148 56.400 0.418 0.000 0.757 151 E CB 2.772 32.737 29.700 0.441 0.000 1.232 151 E HN 0.423 nan 8.360 nan 0.000 0.442 152 V N 2.887 122.899 119.914 0.163 0.000 2.653 152 V HA 0.185 4.305 4.120 -0.000 0.000 0.298 152 V C 0.101 176.165 176.094 -0.049 0.000 1.097 152 V CA -0.405 61.809 62.300 -0.144 0.000 0.908 152 V CB 1.423 32.710 31.823 -0.892 0.000 1.024 152 V HN 0.777 nan 8.190 nan 0.000 0.435 153 S N 4.118 119.814 115.700 -0.007 0.000 2.792 153 S HA 0.720 5.190 4.470 -0.000 0.000 0.177 153 S C 1.071 175.665 174.600 -0.009 0.000 1.171 153 S CA 1.045 59.258 58.200 0.021 0.000 1.839 153 S CB 0.314 63.542 63.200 0.047 0.000 0.559 153 S HN 2.241 nan 8.310 nan 0.000 0.458 154 G N 1.141 109.947 108.800 0.010 0.000 2.606 154 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.285 154 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.285 154 G C -0.624 174.270 174.900 -0.009 0.000 1.311 154 G CA 0.251 45.362 45.100 0.018 0.000 0.922 154 G HN 0.853 nan 8.290 nan 0.000 0.559 155 R N -0.268 120.220 120.500 -0.021 0.000 2.593 155 R HA 0.363 4.703 4.340 -0.000 0.000 0.282 155 R C 0.284 176.419 176.300 -0.275 0.000 1.300 155 R CA -0.702 55.302 56.100 -0.159 0.000 1.221 155 R CB 0.444 30.599 30.300 -0.242 0.000 1.157 155 R HN 0.440 nan 8.270 nan 0.000 0.555 156 L N 1.484 122.620 121.223 -0.144 0.000 2.453 156 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 156 L C 1.227 178.008 176.870 -0.148 0.000 1.182 156 L CA 1.277 56.059 54.840 -0.097 0.000 0.858 156 L CB 0.721 42.782 42.059 0.004 0.000 1.120 156 L HN 0.857 nan 8.230 nan 0.000 0.474 157 G N 2.927 111.670 108.800 -0.095 0.000 2.187 157 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.261 157 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.261 157 G C 1.082 175.851 174.900 -0.219 0.000 1.000 157 G CA 0.719 45.771 45.100 -0.080 0.000 0.718 157 G HN 2.113 nan 8.290 nan 0.000 0.519 158 G N -1.488 106.933 108.800 -0.632 0.000 2.155 158 G HA2 0.135 4.095 3.960 -0.000 0.000 0.257 158 G HA3 0.135 4.095 3.960 -0.000 0.000 0.257 158 G C 0.898 175.546 174.900 -0.420 0.000 0.983 158 G CA 1.178 45.770 45.100 -0.847 0.000 0.676 158 G HN 2.345 nan 8.290 nan 0.000 0.528 159 A N -0.173 122.464 122.820 -0.306 0.000 2.483 159 A HA 0.540 4.860 4.320 -0.000 0.000 0.238 159 A C 1.292 178.787 177.584 -0.148 0.000 1.070 159 A CA 1.161 53.099 52.037 -0.165 0.000 0.770 159 A CB 0.222 19.155 19.000 -0.111 0.000 1.008 159 A HN 0.559 nan 8.150 nan 0.000 0.497 160 E N 1.145 121.294 120.200 -0.086 0.000 2.058 160 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 160 E C 0.750 177.321 176.600 -0.048 0.000 0.997 160 E CA 1.087 57.453 56.400 -0.056 0.000 0.801 160 E CB -0.056 29.625 29.700 -0.032 0.000 0.746 160 E HN 0.738 nan 8.360 nan 0.000 0.450 161 I N 0.773 121.317 120.570 -0.043 0.000 2.472 161 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 161 I C -0.341 175.754 176.117 -0.036 0.000 1.016 161 I CA -0.590 60.692 61.300 -0.029 0.000 1.348 161 I CB 0.819 38.808 38.000 -0.019 0.000 1.417 161 I HN -0.057 nan 8.210 nan 0.000 0.521 162 A N 8.002 130.809 122.820 -0.022 0.000 2.425 162 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 162 A C -0.137 177.444 177.584 -0.004 0.000 1.084 162 A CA -0.170 51.857 52.037 -0.017 0.000 0.781 162 A CB 0.377 19.376 19.000 -0.001 0.000 1.019 162 A HN 0.873 nan 8.150 nan 0.000 0.490 163 R N -0.231 120.270 120.500 0.002 0.000 2.888 163 R HA 0.733 5.073 4.340 -0.000 0.000 0.264 163 R C -1.106 175.224 176.300 0.050 0.000 1.045 163 R CA -0.425 55.691 56.100 0.026 0.000 0.962 163 R CB 2.163 32.481 30.300 0.030 0.000 1.210 163 R HN 0.765 nan 8.270 nan 0.000 0.479 164 T N -1.310 113.294 114.554 0.084 0.000 3.038 164 T HA 0.283 4.633 4.350 -0.000 0.000 0.344 164 T C -0.527 174.298 174.700 0.209 0.000 1.054 164 T CA -0.910 61.268 62.100 0.130 0.000 1.092 164 T CB 1.290 70.229 68.868 0.118 0.000 1.031 164 T HN 0.384 nan 8.240 nan 0.000 0.482 165 E N 1.622 121.997 120.200 0.292 0.000 2.392 165 E HA 0.496 4.846 4.350 -0.000 0.000 0.259 165 E C -0.464 176.438 176.600 0.503 0.000 1.108 165 E CA -0.208 56.433 56.400 0.402 0.000 0.916 165 E CB 0.647 30.700 29.700 0.589 0.000 0.989 165 E HN 0.743 nan 8.360 nan 0.000 0.432 166 W N 2.771 124.209 121.300 0.230 0.000 4.454 166 W HA 0.344 5.004 4.660 0.000 0.000 0.640 166 W C -0.852 175.831 176.519 0.273 0.000 3.446 166 W CA 0.455 57.932 57.345 0.219 0.000 1.133 166 W CB -0.412 29.137 29.460 0.148 0.000 2.146 166 W HN 0.477 nan 8.180 nan 0.000 0.359 167 Y N 1.880 122.124 120.300 -0.092 0.000 2.529 167 Y HA -0.060 4.490 4.550 -0.000 0.000 0.022 167 Y C -0.232 175.284 175.900 -0.640 0.000 1.725 167 Y CA 0.863 58.766 58.100 -0.329 0.000 1.403 167 Y CB -0.671 37.704 38.460 -0.142 0.000 2.050 167 Y HN 0.532 nan 8.280 nan 0.000 0.257 168 R N 2.757 122.518 120.500 -1.231 0.000 2.774 168 R HA 0.839 5.179 4.340 -0.000 0.000 0.279 168 R C -1.785 174.046 176.300 -0.782 0.000 1.022 168 R CA -1.124 54.416 56.100 -0.933 0.000 0.855 168 R CB 1.767 31.559 30.300 -0.847 0.000 1.279 168 R HN 0.545 nan 8.270 nan 0.000 0.485 169 E N -0.398 119.521 120.200 -0.468 0.000 2.413 169 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 169 E C -0.354 176.152 176.600 -0.156 0.000 0.958 169 E CA -0.598 55.626 56.400 -0.293 0.000 0.779 169 E CB 2.323 31.879 29.700 -0.241 0.000 1.278 169 E HN 0.980 nan 8.360 nan 0.000 0.456 170 G N 1.464 110.207 108.800 -0.094 0.000 2.528 170 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.262 170 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.262 170 G C -0.607 174.268 174.900 -0.040 0.000 1.200 170 G CA -0.206 44.878 45.100 -0.027 0.000 0.951 170 G HN 0.465 nan 8.290 nan 0.000 0.566 171 R N -1.003 119.498 120.500 0.002 0.000 2.534 171 R HA 0.577 4.917 4.340 -0.000 0.000 0.301 171 R C -0.803 175.350 176.300 -0.245 0.000 0.961 171 R CA -0.625 55.404 56.100 -0.117 0.000 0.871 171 R CB 2.335 32.557 30.300 -0.130 0.000 1.170 171 R HN 0.463 nan 8.270 nan 0.000 0.446 172 V N 3.905 123.647 119.914 -0.286 0.000 2.405 172 V HA 0.188 4.308 4.120 -0.000 0.000 0.253 172 V C -2.110 173.784 176.094 -0.334 0.000 0.963 172 V CA -1.245 60.870 62.300 -0.308 0.000 1.003 172 V CB 0.904 32.597 31.823 -0.217 0.000 1.251 172 V HN 0.709 nan 8.190 nan 0.000 0.520 173 P HA 0.227 nan 4.420 nan 0.000 0.273 173 P C 0.730 177.930 177.300 -0.166 0.000 1.319 173 P CA 0.107 63.053 63.100 -0.257 0.000 0.885 173 P CB 1.343 32.865 31.700 -0.297 0.000 1.015 174 L N 2.441 123.610 121.223 -0.089 0.000 2.341 174 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 174 L C 1.968 178.781 176.870 -0.095 0.000 1.115 174 L CA 0.891 55.652 54.840 -0.133 0.000 0.820 174 L CB -0.773 41.112 42.059 -0.291 0.000 0.944 174 L HN 0.381 nan 8.230 nan 0.000 0.452 175 H N -0.599 118.399 119.070 -0.119 0.000 2.403 175 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 175 H C 1.239 176.528 175.328 -0.064 0.000 1.059 175 H CA 0.889 56.889 56.048 -0.079 0.000 1.363 175 H CB -0.520 29.196 29.762 -0.075 0.000 1.410 175 H HN 0.200 nan 8.280 nan 0.000 0.528 176 T N 0.375 114.961 114.554 0.054 0.000 2.825 176 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 176 T C 0.490 175.196 174.700 0.010 0.000 0.919 176 T CA -0.314 61.793 62.100 0.011 0.000 1.159 176 T CB -0.472 68.376 68.868 -0.032 0.000 0.889 176 T HN 0.257 nan 8.240 nan 0.000 0.565 177 L N 5.363 126.595 121.223 0.015 0.000 2.400 177 L HA 0.266 4.606 4.340 -0.000 0.000 0.262 177 L C 1.326 178.208 176.870 0.021 0.000 1.309 177 L CA 0.029 54.876 54.840 0.012 0.000 1.186 177 L CB -0.634 41.430 42.059 0.008 0.000 1.375 177 L HN 0.975 nan 8.230 nan 0.000 0.433 178 R N 0.892 121.414 120.500 0.037 0.000 1.699 178 R HA 0.044 4.384 4.340 -0.000 0.000 0.038 178 R C 1.426 177.788 176.300 0.104 0.000 0.814 178 R CA 0.293 56.424 56.100 0.052 0.000 3.302 178 R CB -0.915 29.414 30.300 0.048 0.000 0.898 178 R HN 0.233 nan 8.270 nan 0.000 0.560 179 A N 2.154 125.057 122.820 0.139 0.000 2.009 179 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 179 A C 0.792 178.596 177.584 0.367 0.000 1.175 179 A CA 2.006 54.245 52.037 0.336 0.000 0.651 179 A CB -0.897 18.174 19.000 0.118 0.000 0.815 179 A HN 0.686 nan 8.150 nan 0.000 0.459 180 D N -1.975 118.537 120.400 0.185 0.000 2.956 180 D HA -0.136 4.504 4.640 -0.000 0.000 0.240 180 D C -0.582 175.825 176.300 0.179 0.000 1.141 180 D CA 0.643 54.715 54.000 0.121 0.000 0.820 180 D CB -1.622 39.212 40.800 0.056 0.000 0.988 180 D HN 0.501 nan 8.370 nan 0.000 0.417 181 I N 1.448 122.146 120.570 0.214 0.000 2.304 181 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 181 I C 0.674 176.909 176.117 0.197 0.000 1.018 181 I CA -0.859 60.605 61.300 0.274 0.000 1.260 181 I CB 1.164 39.370 38.000 0.344 0.000 1.390 181 I HN 0.196 nan 8.210 nan 0.000 0.475 182 D N 5.750 126.241 120.400 0.152 0.000 2.371 182 D HA 0.054 4.694 4.640 -0.000 0.000 0.256 182 D C -0.750 175.615 176.300 0.109 0.000 1.193 182 D CA 0.333 54.389 54.000 0.092 0.000 0.881 182 D CB 0.507 41.332 40.800 0.042 0.000 1.143 182 D HN 0.268 nan 8.370 nan 0.000 0.473 183 Y N 3.375 123.605 120.300 -0.116 0.000 2.519 183 Y HA 0.522 5.072 4.550 -0.000 0.000 0.324 183 Y C -0.395 175.375 175.900 -0.216 0.000 1.214 183 Y CA -0.779 57.146 58.100 -0.291 0.000 1.260 183 Y CB 1.054 39.245 38.460 -0.449 0.000 1.311 183 Y HN 0.632 nan 8.280 nan 0.000 0.505 184 N N -0.861 117.083 118.700 -1.260 0.000 2.927 184 N HA 0.605 5.345 4.740 -0.000 0.000 0.248 184 N C -2.123 172.768 175.510 -1.031 0.000 1.443 184 N CA -0.815 51.744 53.050 -0.818 0.000 0.870 184 N CB 2.045 40.271 38.487 -0.435 0.000 1.444 184 N HN 0.403 nan 8.380 nan 0.000 0.519 185 T N -0.109 114.159 114.554 -0.476 0.000 3.842 185 T HA 0.480 4.830 4.350 -0.000 0.000 0.336 185 T C -1.597 173.015 174.700 -0.146 0.000 0.900 185 T CA -0.755 61.168 62.100 -0.294 0.000 1.022 185 T CB 0.206 68.976 68.868 -0.163 0.000 1.068 185 T HN 0.774 nan 8.240 nan 0.000 0.464 186 S N 2.002 117.634 115.700 -0.114 0.000 2.456 186 S HA 0.724 5.194 4.470 -0.000 0.000 0.316 186 S C -0.233 174.345 174.600 -0.037 0.000 1.089 186 S CA -0.919 57.243 58.200 -0.062 0.000 1.101 186 S CB 1.982 65.151 63.200 -0.050 0.000 0.995 186 S HN 0.580 nan 8.310 nan 0.000 0.468 187 E N 2.269 122.458 120.200 -0.019 0.000 2.397 187 E HA 0.649 4.999 4.350 -0.000 0.000 0.254 187 E C -0.476 176.135 176.600 0.018 0.000 1.231 187 E CA -0.100 56.299 56.400 -0.002 0.000 0.954 187 E CB 0.876 30.578 29.700 0.003 0.000 1.024 187 E HN 1.078 nan 8.360 nan 0.000 0.481 188 A N 2.368 125.207 122.820 0.032 0.000 2.513 188 A HA 0.287 4.607 4.320 -0.000 0.000 0.285 188 A C -1.454 176.151 177.584 0.034 0.000 1.047 188 A CA -0.827 51.233 52.037 0.039 0.000 0.864 188 A CB 0.271 19.254 19.000 -0.029 0.000 1.373 188 A HN 0.699 nan 8.150 nan 0.000 0.403 189 H N 0.780 119.806 119.070 -0.074 0.000 2.610 189 H HA 0.816 5.372 4.556 -0.000 0.000 0.336 189 H C -0.670 174.565 175.328 -0.155 0.000 1.087 189 H CA -0.028 55.963 56.048 -0.094 0.000 1.405 189 H CB 0.845 30.564 29.762 -0.072 0.000 1.460 189 H HN 0.364 nan 8.280 nan 0.000 0.538 190 T N 2.116 116.496 114.554 -0.290 0.000 2.843 190 T HA 0.138 4.488 4.350 -0.000 0.000 0.302 190 T C 1.078 175.540 174.700 -0.396 0.000 1.232 190 T CA -0.489 61.303 62.100 -0.513 0.000 1.009 190 T CB 1.632 69.943 68.868 -0.928 0.000 1.254 190 T HN 0.642 nan 8.240 nan 0.000 0.504 191 T N 1.050 115.372 114.554 -0.388 0.000 2.833 191 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 191 T C 1.638 176.279 174.700 -0.099 0.000 1.054 191 T CA 1.705 63.695 62.100 -0.183 0.000 1.135 191 T CB -0.405 68.400 68.868 -0.106 0.000 0.869 191 T HN 0.765 nan 8.240 nan 0.000 0.466 192 Y N 0.625 120.915 120.300 -0.016 0.000 2.510 192 Y HA 0.585 5.135 4.550 0.000 0.000 0.273 192 Y C 0.890 176.785 175.900 -0.008 0.000 1.119 192 Y CA -0.661 57.433 58.100 -0.010 0.000 1.286 192 Y CB -0.230 38.222 38.460 -0.012 0.000 1.061 192 Y HN 0.189 nan 8.280 nan 0.000 0.542 193 G N -0.408 108.443 108.800 0.085 0.000 2.337 193 G HA2 0.338 4.298 3.960 -0.000 0.000 0.298 193 G HA3 0.338 4.298 3.960 -0.000 0.000 0.298 193 G C -1.916 173.006 174.900 0.036 0.000 1.335 193 G CA -0.539 44.635 45.100 0.124 0.000 0.875 193 G HN 0.117 nan 8.290 nan 0.000 0.579 194 V N 0.175 120.123 119.914 0.057 0.000 2.863 194 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 194 V C -0.036 176.091 176.094 0.054 0.000 1.061 194 V CA -0.353 61.967 62.300 0.034 0.000 1.024 194 V CB 1.507 33.349 31.823 0.031 0.000 1.049 194 V HN 1.078 nan 8.190 nan 0.000 0.471 195 I N 1.868 122.454 120.570 0.026 0.000 2.649 195 I HA 0.725 4.895 4.170 -0.000 0.000 0.289 195 I C -0.015 176.091 176.117 -0.017 0.000 1.222 195 I CA -0.023 61.283 61.300 0.011 0.000 1.046 195 I CB 1.626 39.633 38.000 0.012 0.000 1.272 195 I HN 0.668 nan 8.210 nan 0.000 0.425 196 G N 6.117 114.907 108.800 -0.016 0.000 2.389 196 G HA2 0.612 4.572 3.960 -0.000 0.000 0.317 196 G HA3 0.612 4.572 3.960 -0.000 0.000 0.317 196 G C -1.349 173.526 174.900 -0.041 0.000 1.137 196 G CA -0.536 44.553 45.100 -0.018 0.000 0.870 196 G HN 0.536 nan 8.290 nan 0.000 0.496 197 V N 1.899 121.784 119.914 -0.049 0.000 2.448 197 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 197 V C -0.171 175.888 176.094 -0.057 0.000 1.025 197 V CA -0.798 61.473 62.300 -0.049 0.000 0.859 197 V CB 1.589 33.385 31.823 -0.045 0.000 0.988 197 V HN 0.703 nan 8.190 nan 0.000 0.431 198 K N 3.777 124.181 120.400 0.005 0.000 2.376 198 K HA 0.817 5.137 4.320 -0.000 0.000 0.257 198 K C -1.485 175.097 176.600 -0.030 0.000 0.939 198 K CA -0.625 55.620 56.287 -0.070 0.000 0.809 198 K CB 2.515 35.109 32.500 0.158 0.000 1.121 198 K HN 0.440 nan 8.250 nan 0.000 0.425 199 V N 2.452 122.204 119.914 -0.270 0.000 2.789 199 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 199 V C -1.471 174.492 176.094 -0.219 0.000 1.073 199 V CA -1.009 61.240 62.300 -0.084 0.000 0.921 199 V CB 1.454 33.259 31.823 -0.030 0.000 1.009 199 V HN 0.688 nan 8.190 nan 0.000 0.426 200 W N 4.275 125.640 121.300 0.109 0.000 2.632 200 W HA 0.773 5.433 4.660 -0.000 0.000 0.328 200 W C -0.720 175.853 176.519 0.091 0.000 1.044 200 W CA -0.742 56.689 57.345 0.143 0.000 1.225 200 W CB 1.321 30.866 29.460 0.142 0.000 1.396 200 W HN 0.185 nan 8.180 nan 0.000 0.499 201 I N 4.257 125.003 120.570 0.293 0.000 2.420 201 I HA 0.158 4.328 4.170 -0.000 0.000 0.282 201 I C -1.034 175.226 176.117 0.239 0.000 1.019 201 I CA -1.212 60.207 61.300 0.198 0.000 1.130 201 I CB 0.500 38.557 38.000 0.095 0.000 1.262 201 I HN 0.272 nan 8.210 nan 0.000 0.454 202 F N 7.612 127.608 119.950 0.077 0.000 2.371 202 F HA 0.512 5.039 4.527 0.000 0.000 0.363 202 F C 0.001 175.814 175.800 0.023 0.000 1.122 202 F CA -0.782 57.248 58.000 0.050 0.000 1.129 202 F CB 0.633 39.653 39.000 0.033 0.000 1.173 202 F HN 0.312 nan 8.300 nan 0.000 0.489 203 K N 5.119 125.240 120.400 -0.466 0.000 2.559 203 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 203 K C -0.291 175.977 176.600 -0.554 0.000 0.958 203 K CA 0.144 56.151 56.287 -0.466 0.000 0.901 203 K CB 0.965 33.345 32.500 -0.201 0.000 1.124 203 K HN 1.023 nan 8.250 nan 0.000 0.437 204 G N 2.733 111.137 108.800 -0.660 0.000 2.757 204 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 204 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 204 G C 0.113 174.784 174.900 -0.381 0.000 1.452 204 G CA 0.082 44.936 45.100 -0.409 0.000 0.922 204 G HN 0.605 nan 8.290 nan 0.000 0.588 205 E N -0.145 119.998 120.200 -0.094 0.000 2.140 205 E HA 0.152 4.502 4.350 -0.000 0.000 0.191 205 E C 1.623 178.268 176.600 0.076 0.000 0.973 205 E CA 0.762 57.235 56.400 0.122 0.000 0.829 205 E CB 0.063 29.852 29.700 0.147 0.000 0.781 205 E HN 0.530 nan 8.360 nan 0.000 0.466 206 I N 0.000 120.579 120.570 0.016 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.306 61.300 0.011 0.000 1.566 206 I CB 0.000 38.003 38.000 0.006 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494