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 2x9s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.067 176.300 -0.389 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 0.281 120.189 120.400 -0.820 0.000 2.600 2 K HA 0.335 4.655 4.320 0.000 0.000 0.280 2 K C 0.341 176.443 176.600 -0.830 0.000 0.971 2 K CA 1.148 56.426 56.287 -1.681 0.000 1.053 2 K CB 0.501 32.361 32.500 -1.067 0.000 0.856 2 K HN 0.456 nan 8.250 nan 0.000 0.495 3 G N 1.566 109.919 108.800 -0.745 0.000 2.870 3 G HA2 0.722 4.682 3.960 0.000 0.000 0.299 3 G HA3 0.722 4.682 3.960 0.000 0.000 0.299 3 G C -1.509 173.415 174.900 0.040 0.000 1.324 3 G CA -0.928 44.104 45.100 -0.113 0.000 0.808 3 G HN 0.803 nan 8.290 nan 0.000 0.535 4 I N -0.722 119.941 120.570 0.156 0.000 2.639 4 I HA 0.232 4.402 4.170 0.000 0.000 0.293 4 I C -1.255 174.976 176.117 0.189 0.000 1.762 4 I CA -0.840 60.575 61.300 0.192 0.000 0.993 4 I CB 1.187 39.303 38.000 0.193 0.000 1.518 4 I HN 0.545 nan 8.210 nan 0.000 0.517 5 L N 5.829 127.182 121.223 0.217 0.000 2.479 5 L HA 0.910 5.250 4.340 0.000 0.000 0.249 5 L C 0.780 177.715 176.870 0.108 0.000 1.178 5 L CA -0.022 54.886 54.840 0.112 0.000 0.811 5 L CB 0.714 42.853 42.059 0.132 0.000 1.187 5 L HN 0.811 nan 8.230 nan 0.000 0.480 6 G N -0.716 107.859 108.800 -0.374 0.000 2.340 6 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 6 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 6 G C -1.797 172.828 174.900 -0.458 0.000 1.291 6 G CA 0.039 44.948 45.100 -0.318 0.000 0.841 6 G HN 0.728 nan 8.290 nan 0.000 0.500 7 V N -1.852 117.949 119.914 -0.189 0.000 3.007 7 V HA 0.873 4.993 4.120 0.000 0.000 0.311 7 V C -0.424 175.636 176.094 -0.056 0.000 1.120 7 V CA -1.055 61.157 62.300 -0.147 0.000 0.980 7 V CB 1.938 33.700 31.823 -0.102 0.000 1.033 7 V HN 0.996 nan 8.190 nan 0.000 0.429 8 K N 2.238 122.603 120.400 -0.058 0.000 2.297 8 K HA 0.507 4.827 4.320 0.000 0.000 0.286 8 K C 0.614 177.201 176.600 -0.023 0.000 1.053 8 K CA 0.189 56.452 56.287 -0.039 0.000 0.940 8 K CB 1.701 34.172 32.500 -0.048 0.000 1.019 8 K HN 1.065 nan 8.250 nan 0.000 0.475 9 V N 1.026 120.933 119.914 -0.012 0.000 3.263 9 V HA 0.464 4.584 4.120 0.000 0.000 0.248 9 V C 0.594 176.681 176.094 -0.011 0.000 1.145 9 V CA 1.013 63.311 62.300 -0.004 0.000 1.107 9 V CB -0.273 31.554 31.823 0.008 0.000 0.797 9 V HN 0.968 nan 8.190 nan 0.000 0.467 10 G N 0.561 109.350 108.800 -0.017 0.000 2.369 10 G HA2 0.344 4.304 3.960 0.000 0.000 0.307 10 G HA3 0.344 4.304 3.960 0.000 0.000 0.307 10 G C -1.085 173.800 174.900 -0.025 0.000 1.327 10 G CA -0.395 44.693 45.100 -0.021 0.000 0.963 10 G HN 1.031 nan 8.290 nan 0.000 0.590 11 M N -1.102 118.481 119.600 -0.028 0.000 2.691 11 M HA 0.959 5.439 4.480 0.000 0.000 0.293 11 M C 0.036 176.313 176.300 -0.038 0.000 1.259 11 M CA -0.357 54.922 55.300 -0.036 0.000 0.827 11 M CB 2.166 34.741 32.600 -0.041 0.000 1.753 11 M HN 1.441 nan 8.290 nan 0.000 0.465 12 T N -1.447 113.077 114.554 -0.051 0.000 2.647 12 T HA 0.649 4.999 4.350 0.000 0.000 0.302 12 T C -1.263 173.381 174.700 -0.095 0.000 1.389 12 T CA -1.244 60.818 62.100 -0.064 0.000 1.037 12 T CB 1.474 70.308 68.868 -0.057 0.000 1.755 12 T HN 1.111 nan 8.240 nan 0.000 0.467 13 R N -0.086 120.331 120.500 -0.139 0.000 2.836 13 R HA 0.913 5.253 4.340 0.000 0.000 0.269 13 R C -0.973 175.145 176.300 -0.303 0.000 1.010 13 R CA -1.223 54.748 56.100 -0.214 0.000 0.930 13 R CB 1.651 31.799 30.300 -0.254 0.000 1.218 13 R HN 0.951 nan 8.270 nan 0.000 0.473 14 I N -2.719 117.630 120.570 -0.368 0.000 3.264 14 I HA 0.646 4.816 4.170 0.000 0.000 0.315 14 I C -1.424 174.359 176.117 -0.557 0.000 1.154 14 I CA -1.477 59.599 61.300 -0.374 0.000 0.962 14 I CB 2.151 40.069 38.000 -0.136 0.000 1.265 14 I HN 0.423 nan 8.210 nan 0.000 0.463 15 F N 1.192 121.141 119.950 -0.002 0.000 2.458 15 F HA 0.676 5.203 4.527 0.000 0.000 0.336 15 F C 0.107 175.906 175.800 -0.001 0.000 1.114 15 F CA -0.453 57.546 58.000 -0.002 0.000 0.987 15 F CB 1.693 40.692 39.000 -0.001 0.000 1.130 15 F HN 0.287 nan 8.300 nan 0.000 0.458 16 R N 1.935 122.532 120.500 0.162 0.000 2.532 16 R HA 0.257 4.597 4.340 0.000 0.000 0.297 16 R C -0.363 175.987 176.300 0.084 0.000 0.984 16 R CA -0.354 55.801 56.100 0.093 0.000 0.884 16 R CB 1.700 32.026 30.300 0.044 0.000 1.182 16 R HN 0.835 nan 8.270 nan 0.000 0.442 17 D N 1.387 121.825 120.400 0.065 0.000 4.137 17 D HA -0.258 4.382 4.640 0.000 0.000 0.214 17 D C -0.198 176.132 176.300 0.050 0.000 1.236 17 D CA 2.404 56.432 54.000 0.046 0.000 2.360 17 D CB -0.608 40.215 40.800 0.037 0.000 1.205 17 D HN 0.736 nan 8.370 nan 0.000 0.406 18 D N -0.869 119.575 120.400 0.072 0.000 4.482 18 D HA 0.056 4.696 4.640 0.000 0.000 0.178 18 D C -0.966 175.398 176.300 0.108 0.000 1.148 18 D CA 0.163 54.204 54.000 0.069 0.000 0.765 18 D CB -0.178 40.638 40.800 0.026 0.000 1.544 18 D HN 0.639 nan 8.370 nan 0.000 0.738 19 R N -0.475 120.123 120.500 0.164 0.000 2.548 19 R HA 0.781 5.121 4.340 0.000 0.000 0.280 19 R C -0.717 175.685 176.300 0.169 0.000 1.061 19 R CA -0.884 55.309 56.100 0.156 0.000 0.915 19 R CB 1.218 31.564 30.300 0.076 0.000 1.210 19 R HN -0.065 nan 8.270 nan 0.000 0.442 20 A N 2.731 125.645 122.820 0.156 0.000 2.488 20 A HA 0.423 4.743 4.320 0.000 0.000 0.249 20 A C 0.378 177.887 177.584 -0.125 0.000 1.083 20 A CA -0.382 51.577 52.037 -0.131 0.000 0.768 20 A CB 0.350 19.260 19.000 -0.150 0.000 1.017 20 A HN 0.751 nan 8.150 nan 0.000 0.496 21 V N 1.624 121.425 119.914 -0.188 0.000 2.376 21 V HA 0.556 4.676 4.120 0.000 0.000 0.287 21 V C -2.654 173.360 176.094 -0.134 0.000 1.015 21 V CA -2.361 59.868 62.300 -0.118 0.000 0.834 21 V CB 1.367 33.143 31.823 -0.079 0.000 1.001 21 V HN 0.768 nan 8.190 nan 0.000 0.428 22 P HA 0.294 nan 4.420 nan 0.000 0.271 22 P C -0.343 176.910 177.300 -0.079 0.000 1.226 22 P CA 0.293 63.337 63.100 -0.093 0.000 0.765 22 P CB 1.623 33.281 31.700 -0.070 0.000 0.835 23 V N 0.354 120.220 119.914 -0.079 0.000 2.962 23 V HA 0.782 4.902 4.120 0.000 0.000 0.313 23 V C -0.560 175.499 176.094 -0.058 0.000 1.099 23 V CA -0.782 61.478 62.300 -0.067 0.000 0.971 23 V CB 1.936 33.719 31.823 -0.066 0.000 1.028 23 V HN 0.560 nan 8.190 nan 0.000 0.430 24 T N 2.073 116.595 114.554 -0.053 0.000 2.797 24 T HA 0.633 4.983 4.350 0.000 0.000 0.279 24 T C -0.664 174.011 174.700 -0.041 0.000 0.991 24 T CA -0.377 61.695 62.100 -0.046 0.000 0.979 24 T CB 1.220 70.059 68.868 -0.048 0.000 0.943 24 T HN 1.001 nan 8.240 nan 0.000 0.444 25 V N 7.384 127.280 119.914 -0.031 0.000 2.353 25 V HA 0.401 4.521 4.120 0.000 0.000 0.264 25 V C 0.325 176.413 176.094 -0.011 0.000 1.049 25 V CA -0.550 61.739 62.300 -0.019 0.000 0.896 25 V CB 0.069 31.886 31.823 -0.010 0.000 1.025 25 V HN 0.779 nan 8.190 nan 0.000 0.475 26 I N 5.687 126.253 120.570 -0.007 0.000 2.359 26 I HA 0.325 4.495 4.170 0.000 0.000 0.294 26 I C -0.343 175.801 176.117 0.044 0.000 0.987 26 I CA -0.722 60.581 61.300 0.006 0.000 1.225 26 I CB 1.801 39.796 38.000 -0.009 0.000 1.366 26 I HN 0.432 nan 8.210 nan 0.000 0.466 27 L N 7.487 128.753 121.223 0.072 0.000 2.288 27 L HA 0.499 4.839 4.340 0.000 0.000 0.283 27 L C 0.318 177.321 176.870 0.222 0.000 1.072 27 L CA -0.190 54.724 54.840 0.124 0.000 0.862 27 L CB 0.658 42.794 42.059 0.129 0.000 1.245 27 L HN 0.648 nan 8.230 nan 0.000 0.432 28 A N 4.750 127.693 122.820 0.205 0.000 3.078 28 A HA 0.599 4.919 4.320 0.000 0.000 0.279 28 A C 0.959 178.688 177.584 0.241 0.000 1.594 28 A CA 0.020 52.230 52.037 0.287 0.000 1.301 28 A CB -1.220 17.919 19.000 0.232 0.000 1.162 28 A HN 0.871 nan 8.150 nan 0.000 0.585 29 G N 1.706 110.651 108.800 0.241 0.000 2.760 29 G HA2 0.323 4.283 3.960 0.000 0.000 0.236 29 G HA3 0.323 4.283 3.960 0.000 0.000 0.236 29 G C -2.580 172.187 174.900 -0.221 0.000 1.243 29 G CA -0.699 44.293 45.100 -0.180 0.000 0.850 29 G HN 0.430 nan 8.290 nan 0.000 0.595 30 P HA 0.173 nan 4.420 nan 0.000 0.266 30 P C -0.418 176.773 177.300 -0.182 0.000 1.215 30 P CA -0.094 62.916 63.100 -0.149 0.000 0.763 30 P CB 0.501 32.123 31.700 -0.129 0.000 0.806 31 C N 7.546 126.798 119.300 -0.080 0.000 2.255 31 C HA 0.368 4.828 4.460 0.000 0.000 0.326 31 C C -2.160 172.793 174.990 -0.062 0.000 1.258 31 C CA -1.535 57.457 59.018 -0.043 0.000 1.676 31 C CB 0.702 28.478 27.740 0.062 0.000 2.314 31 C HN 0.474 nan 8.230 nan 0.000 0.509 32 P HA 0.082 nan 4.420 nan 0.000 0.287 32 P C -0.065 177.141 177.300 -0.156 0.000 1.307 32 P CA -0.048 62.986 63.100 -0.110 0.000 0.777 32 P CB 0.732 32.378 31.700 -0.090 0.000 0.883 33 V N 6.123 125.899 119.914 -0.230 0.000 2.415 33 V HA -0.033 4.087 4.120 0.000 0.000 0.252 33 V C 1.070 176.827 176.094 -0.561 0.000 1.043 33 V CA 0.753 62.850 62.300 -0.339 0.000 1.149 33 V CB -0.320 31.276 31.823 -0.378 0.000 1.143 33 V HN 0.382 nan 8.190 nan 0.000 0.478 34 V N 6.108 125.808 119.914 -0.356 0.000 3.623 34 V HA 0.311 4.431 4.120 0.000 0.000 0.271 34 V C 0.476 176.483 176.094 -0.145 0.000 1.248 34 V CA 1.409 63.545 62.300 -0.273 0.000 1.156 34 V CB -0.692 31.100 31.823 -0.051 0.000 0.870 34 V HN 1.035 nan 8.190 nan 0.000 0.453 35 Q N 0.156 119.815 119.800 -0.235 0.000 2.849 35 Q HA 0.359 4.699 4.340 0.000 0.000 0.267 35 Q C -1.453 174.575 176.000 0.048 0.000 0.957 35 Q CA -0.645 55.252 55.803 0.156 0.000 0.856 35 Q CB 1.231 30.068 28.738 0.164 0.000 1.740 35 Q HN 0.411 nan 8.270 nan 0.000 0.441 36 R N 2.140 122.737 120.500 0.163 0.000 2.476 36 R HA 0.505 4.845 4.340 0.000 0.000 0.305 36 R C -0.935 175.352 176.300 -0.022 0.000 0.965 36 R CA -0.965 55.155 56.100 0.033 0.000 0.867 36 R CB 1.476 31.814 30.300 0.062 0.000 1.176 36 R HN 0.366 nan 8.270 nan 0.000 0.447 37 R N 1.831 122.256 120.500 -0.126 0.000 2.265 37 R HA 0.224 4.564 4.340 0.000 0.000 0.314 37 R C -0.057 176.088 176.300 -0.258 0.000 1.053 37 R CA -0.204 55.730 56.100 -0.277 0.000 0.931 37 R CB 1.322 31.255 30.300 -0.611 0.000 1.024 37 R HN 0.678 nan 8.270 nan 0.000 0.457 38 T N -0.946 113.489 114.554 -0.197 0.000 2.856 38 T HA 0.363 4.713 4.350 0.000 0.000 0.283 38 T C -1.809 172.819 174.700 -0.119 0.000 1.008 38 T CA -2.026 59.997 62.100 -0.128 0.000 0.997 38 T CB 2.421 71.251 68.868 -0.064 0.000 0.992 38 T HN 0.265 nan 8.240 nan 0.000 0.454 39 P HA 0.007 nan 4.420 nan 0.000 0.236 39 P C 0.575 177.871 177.300 -0.007 0.000 1.172 39 P CA 0.666 63.753 63.100 -0.021 0.000 0.759 39 P CB 0.269 31.971 31.700 0.004 0.000 0.843 40 E N 0.469 120.657 120.200 -0.020 0.000 2.307 40 E HA 0.014 4.364 4.350 0.000 0.000 0.195 40 E C 1.414 178.009 176.600 -0.007 0.000 0.975 40 E CA 0.514 56.908 56.400 -0.009 0.000 0.878 40 E CB 0.249 29.942 29.700 -0.011 0.000 0.845 40 E HN 0.469 nan 8.360 nan 0.000 0.488 41 K N -0.417 119.973 120.400 -0.018 0.000 2.533 41 K HA 0.212 4.532 4.320 0.000 0.000 0.202 41 K C 0.027 176.623 176.600 -0.008 0.000 1.096 41 K CA 0.018 56.299 56.287 -0.010 0.000 1.056 41 K CB 0.970 33.461 32.500 -0.014 0.000 0.890 41 K HN -0.136 nan 8.250 nan 0.000 0.552 42 D N 0.292 120.684 120.400 -0.015 0.000 2.690 42 D HA 0.084 4.724 4.640 0.000 0.000 0.235 42 D C 0.949 177.317 176.300 0.112 0.000 1.327 42 D CA 1.120 55.129 54.000 0.016 0.000 1.264 42 D CB 1.169 41.865 40.800 -0.173 0.000 1.574 42 D HN 0.259 nan 8.370 nan 0.000 0.421 43 G N 0.910 109.742 108.800 0.054 0.000 2.175 43 G HA2 -0.233 3.727 3.960 0.000 0.000 0.182 43 G HA3 -0.233 3.727 3.960 0.000 0.000 0.182 43 G C 0.354 175.396 174.900 0.237 0.000 1.003 43 G CA 0.518 45.701 45.100 0.138 0.000 0.666 43 G HN 0.398 nan 8.290 nan 0.000 0.506 44 Y N -2.015 118.296 120.300 0.019 0.000 2.617 44 Y HA 0.459 5.009 4.550 0.000 0.000 0.280 44 Y C 0.617 176.534 175.900 0.028 0.000 1.005 44 Y CA 0.221 58.335 58.100 0.022 0.000 1.194 44 Y CB -0.214 38.259 38.460 0.022 0.000 1.405 44 Y HN 0.717 nan 8.280 nan 0.000 0.580 45 T N 1.489 115.921 114.554 -0.203 0.000 0.709 45 T HA 0.294 4.644 4.350 0.000 0.000 0.756 45 T C -0.407 174.273 174.700 -0.033 0.000 0.989 45 T CA 0.755 62.793 62.100 -0.103 0.000 3.990 45 T CB -1.609 67.266 68.868 0.011 0.000 2.255 45 T HN 1.672 nan 8.240 nan 0.000 0.391 46 A N 2.307 125.076 122.820 -0.085 0.000 2.586 46 A HA 0.712 5.032 4.320 0.000 0.000 0.298 46 A C -1.020 176.547 177.584 -0.027 0.000 1.013 46 A CA -0.266 51.788 52.037 0.028 0.000 0.707 46 A CB 1.384 20.486 19.000 0.170 0.000 1.276 46 A HN 1.702 nan 8.150 nan 0.000 0.414 47 V N 2.146 122.057 119.914 -0.005 0.000 2.398 47 V HA 0.614 4.734 4.120 0.000 0.000 0.286 47 V C 0.216 176.307 176.094 -0.005 0.000 1.026 47 V CA -0.264 61.993 62.300 -0.071 0.000 0.868 47 V CB 1.373 33.061 31.823 -0.225 0.000 0.982 47 V HN 1.028 nan 8.190 nan 0.000 0.443 48 Q N 5.896 125.685 119.800 -0.019 0.000 2.267 48 Q HA 0.582 4.922 4.340 0.000 0.000 0.255 48 Q C -1.505 174.482 176.000 -0.021 0.000 0.923 48 Q CA -0.407 55.404 55.803 0.013 0.000 0.925 48 Q CB 1.237 29.989 28.738 0.024 0.000 1.195 48 Q HN 0.800 nan 8.270 nan 0.000 0.417 49 L N 2.176 123.412 121.223 0.022 0.000 2.301 49 L HA 0.795 5.135 4.340 0.000 0.000 0.264 49 L C 0.305 177.207 176.870 0.053 0.000 1.016 49 L CA -1.114 53.738 54.840 0.020 0.000 0.821 49 L CB 2.079 44.181 42.059 0.072 0.000 1.346 49 L HN 0.776 nan 8.230 nan 0.000 0.429 50 G N -0.875 107.953 108.800 0.047 0.000 2.644 50 G HA2 0.631 4.591 3.960 0.000 0.000 0.307 50 G HA3 0.631 4.591 3.960 0.000 0.000 0.307 50 G C -1.296 173.692 174.900 0.147 0.000 1.250 50 G CA -0.141 45.007 45.100 0.080 0.000 0.996 50 G HN 0.459 nan 8.290 nan 0.000 0.489 51 F N -1.182 118.771 119.950 0.005 0.000 2.155 51 F HA 0.482 5.009 4.527 -0.000 0.000 0.201 51 F C -0.022 175.782 175.800 0.007 0.000 1.334 51 F CA -0.692 57.312 58.000 0.008 0.000 1.201 51 F CB 0.184 39.191 39.000 0.013 0.000 1.983 51 F HN 0.172 nan 8.300 nan 0.000 0.122 52 L N 3.811 125.252 121.223 0.363 0.000 2.852 52 L HA -0.054 4.286 4.340 0.000 0.000 0.281 52 L C -1.729 175.166 176.870 0.041 0.000 1.110 52 L CA -0.288 54.645 54.840 0.154 0.000 1.030 52 L CB -0.933 41.281 42.059 0.258 0.000 1.405 52 L HN 0.267 nan 8.230 nan 0.000 0.464 53 P HA -0.197 nan 4.420 nan 0.000 0.213 53 P C 0.054 177.356 177.300 0.003 0.000 1.176 53 P CA 0.909 63.993 63.100 -0.027 0.000 0.919 53 P CB 0.006 31.675 31.700 -0.052 0.000 0.791 54 Q N 0.364 120.167 119.800 0.005 0.000 3.464 54 Q HA -0.171 4.169 4.340 0.000 0.000 0.397 54 Q C -0.395 175.617 176.000 0.019 0.000 1.094 54 Q CA 1.217 57.028 55.803 0.014 0.000 1.107 54 Q CB -1.098 27.653 28.738 0.022 0.000 1.235 54 Q HN 0.395 nan 8.270 nan 0.000 0.547 55 N N 2.693 121.402 118.700 0.015 0.000 4.614 55 N HA 0.033 4.773 4.740 0.000 0.000 0.158 55 N C -2.898 172.620 175.510 0.013 0.000 1.311 55 N CA -0.718 52.342 53.050 0.016 0.000 0.922 55 N CB 0.879 39.378 38.487 0.019 0.000 1.696 55 N HN 0.274 nan 8.380 nan 0.000 0.871 56 P HA 0.044 nan 4.420 nan 0.000 0.238 56 P C -0.721 176.586 177.300 0.010 0.000 1.729 56 P CA 0.156 63.262 63.100 0.009 0.000 1.055 56 P CB -0.155 31.550 31.700 0.009 0.000 1.980 57 K N 2.059 122.466 120.400 0.011 0.000 5.778 57 K HA -0.223 4.097 4.320 0.000 0.000 0.585 57 K C -0.139 176.469 176.600 0.012 0.000 1.547 57 K CA 0.771 57.065 56.287 0.012 0.000 1.421 57 K CB -0.800 31.706 32.500 0.010 0.000 1.834 57 K HN 0.384 nan 8.250 nan 0.000 0.313 58 R N 2.104 122.612 120.500 0.014 0.000 2.508 58 R HA 0.078 4.418 4.340 0.000 0.000 0.420 58 R C 0.956 177.265 176.300 0.016 0.000 0.866 58 R CA 0.258 56.367 56.100 0.014 0.000 1.103 58 R CB 0.365 30.674 30.300 0.015 0.000 1.657 58 R HN 0.319 nan 8.270 nan 0.000 0.562 59 V N 1.450 121.375 119.914 0.017 0.000 2.249 59 V HA -0.113 4.007 4.120 0.000 0.000 0.239 59 V C 0.558 176.663 176.094 0.018 0.000 1.038 59 V CA 2.515 64.826 62.300 0.019 0.000 1.005 59 V CB -0.250 31.587 31.823 0.022 0.000 0.646 59 V HN 0.736 nan 8.190 nan 0.000 0.455 60 N N -0.476 118.234 118.700 0.016 0.000 1.217 60 N HA -0.424 4.316 4.740 0.000 0.000 0.134 60 N C 1.094 176.613 175.510 0.015 0.000 0.831 60 N CA 1.829 54.888 53.050 0.014 0.000 0.924 60 N CB -1.462 37.032 38.487 0.012 0.000 1.146 60 N HN 0.453 nan 8.380 nan 0.000 0.558 61 R N 1.126 121.634 120.500 0.012 0.000 2.189 61 R HA -0.142 4.198 4.340 0.000 0.000 0.252 61 R C -1.005 175.303 176.300 0.013 0.000 1.134 61 R CA 2.733 58.839 56.100 0.011 0.000 0.954 61 R CB -1.569 28.737 30.300 0.009 0.000 0.890 61 R HN 0.809 nan 8.270 nan 0.000 0.443 62 P HA 0.043 nan 4.420 nan 0.000 0.243 62 P C -0.751 176.565 177.300 0.028 0.000 1.668 62 P CA 0.280 63.392 63.100 0.020 0.000 0.898 62 P CB -0.135 31.578 31.700 0.021 0.000 1.637 63 L N 1.358 122.597 121.223 0.028 0.000 2.334 63 L HA 0.183 4.523 4.340 0.000 0.000 0.286 63 L C 0.663 177.563 176.870 0.049 0.000 1.108 63 L CA -0.195 54.667 54.840 0.036 0.000 0.875 63 L CB 0.292 42.369 42.059 0.030 0.000 1.246 63 L HN -0.115 nan 8.230 nan 0.000 0.439 64 K N 3.803 124.244 120.400 0.068 0.000 2.403 64 K HA 0.215 4.535 4.320 0.000 0.000 0.235 64 K C 0.977 177.663 176.600 0.143 0.000 1.142 64 K CA -0.210 56.141 56.287 0.105 0.000 1.114 64 K CB 0.999 33.563 32.500 0.106 0.000 1.777 64 K HN 0.676 nan 8.250 nan 0.000 0.424 65 G N 0.183 109.049 108.800 0.110 0.000 3.279 65 G HA2 -0.157 3.803 3.960 0.000 0.000 0.230 65 G HA3 -0.157 3.803 3.960 0.000 0.000 0.230 65 G C 0.873 175.830 174.900 0.095 0.000 1.230 65 G CA 0.048 45.203 45.100 0.091 0.000 0.891 65 G HN 0.582 nan 8.290 nan 0.000 0.518 66 H N -0.654 118.428 119.070 0.020 0.000 2.491 66 H HA 0.193 4.749 4.556 0.000 0.000 0.290 66 H C -0.201 175.051 175.328 -0.126 0.000 1.050 66 H CA 0.543 56.556 56.048 -0.057 0.000 1.309 66 H CB -0.016 29.713 29.762 -0.056 0.000 1.392 66 H HN 0.230 nan 8.280 nan 0.000 0.554 67 F N -1.399 118.577 119.950 0.044 0.000 2.546 67 F HA 0.481 5.008 4.527 0.000 0.000 0.320 67 F C 1.206 176.994 175.800 -0.020 0.000 1.076 67 F CA -0.444 57.552 58.000 -0.007 0.000 0.928 67 F CB 1.130 40.150 39.000 0.033 0.000 1.189 67 F HN 0.086 nan 8.300 nan 0.000 0.465 68 A N 3.363 126.358 122.820 0.292 0.000 1.862 68 A HA -0.255 4.065 4.320 0.000 0.000 0.217 68 A C 1.631 179.271 177.584 0.093 0.000 1.251 68 A CA 2.055 54.173 52.037 0.136 0.000 0.673 68 A CB -0.813 18.257 19.000 0.117 0.000 0.843 68 A HN 0.782 nan 8.150 nan 0.000 0.458 69 K N 0.718 121.158 120.400 0.066 0.000 2.665 69 K HA 0.265 4.585 4.320 0.000 0.000 0.196 69 K C 1.334 177.951 176.600 0.029 0.000 1.021 69 K CA 0.360 56.658 56.287 0.019 0.000 1.066 69 K CB -0.468 32.016 32.500 -0.026 0.000 0.849 69 K HN 0.485 nan 8.250 nan 0.000 0.500 70 A N 1.973 124.840 122.820 0.079 0.000 2.298 70 A HA -0.105 4.215 4.320 0.000 0.000 0.215 70 A C 1.392 179.004 177.584 0.047 0.000 1.193 70 A CA 0.820 52.910 52.037 0.087 0.000 0.697 70 A CB -0.967 18.108 19.000 0.125 0.000 0.774 70 A HN 0.449 nan 8.150 nan 0.000 0.492 71 G N -0.274 108.542 108.800 0.028 0.000 2.164 71 G HA2 0.272 4.232 3.960 0.000 0.000 0.259 71 G HA3 0.272 4.232 3.960 0.000 0.000 0.259 71 G C 0.353 175.260 174.900 0.012 0.000 0.894 71 G CA 0.376 45.484 45.100 0.015 0.000 0.961 71 G HN 1.020 nan 8.290 nan 0.000 0.369 72 V N 1.788 121.712 119.914 0.016 0.000 5.855 72 V HA -0.224 3.896 4.120 0.000 0.000 0.212 72 V C 0.878 176.983 176.094 0.019 0.000 0.721 72 V CA 1.347 63.657 62.300 0.017 0.000 0.746 72 V CB -1.112 30.718 31.823 0.010 0.000 0.812 72 V HN 0.976 nan 8.190 nan 0.000 0.409 73 E N 6.329 126.546 120.200 0.028 0.000 2.406 73 E HA 0.181 4.531 4.350 0.000 0.000 0.247 73 E C -1.831 174.791 176.600 0.037 0.000 1.160 73 E CA -1.099 55.321 56.400 0.033 0.000 0.950 73 E CB 0.146 29.871 29.700 0.041 0.000 0.993 73 E HN 0.535 nan 8.360 nan 0.000 0.472 74 P HA -0.239 nan 4.420 nan 0.000 0.267 74 P C 0.754 178.097 177.300 0.071 0.000 1.158 74 P CA 0.139 63.275 63.100 0.060 0.000 0.756 74 P CB 0.534 32.286 31.700 0.088 0.000 0.766 75 V N 3.680 123.638 119.914 0.073 0.000 2.233 75 V HA -0.254 3.866 4.120 0.000 0.000 0.247 75 V C 1.952 178.086 176.094 0.067 0.000 1.050 75 V CA 1.921 64.258 62.300 0.062 0.000 1.010 75 V CB -0.751 31.107 31.823 0.059 0.000 0.637 75 V HN 0.499 nan 8.190 nan 0.000 0.444 76 R N -0.313 120.245 120.500 0.097 0.000 2.386 76 R HA 0.112 4.452 4.340 0.000 0.000 0.216 76 R C 0.508 176.850 176.300 0.070 0.000 1.119 76 R CA 0.004 56.142 56.100 0.062 0.000 1.158 76 R CB -1.001 29.319 30.300 0.032 0.000 1.057 76 R HN 0.378 nan 8.270 nan 0.000 0.489 77 I N -2.100 118.518 120.570 0.080 0.000 4.936 77 I HA -0.404 3.766 4.170 0.000 0.000 0.038 77 I C -0.179 175.994 176.117 0.094 0.000 0.647 77 I CA 1.096 62.439 61.300 0.072 0.000 0.260 77 I CB -1.756 36.271 38.000 0.044 0.000 0.416 77 I HN 0.094 nan 8.210 nan 0.000 0.151 78 L N -0.484 120.781 121.223 0.070 0.000 2.445 78 L HA 0.907 5.247 4.340 0.000 0.000 0.262 78 L C -0.525 176.381 176.870 0.059 0.000 0.974 78 L CA -0.672 54.212 54.840 0.074 0.000 0.822 78 L CB 1.931 44.026 42.059 0.060 0.000 1.339 78 L HN 0.551 nan 8.230 nan 0.000 0.409 79 R N 0.117 120.657 120.500 0.066 0.000 2.795 79 R HA 0.648 4.988 4.340 0.000 0.000 0.275 79 R C -0.993 175.352 176.300 0.076 0.000 0.981 79 R CA -0.690 55.446 56.100 0.060 0.000 0.917 79 R CB 1.925 32.253 30.300 0.046 0.000 1.202 79 R HN 0.761 nan 8.270 nan 0.000 0.469 80 E N 1.754 122.005 120.200 0.084 0.000 2.277 80 E HA 0.371 4.721 4.350 0.000 0.000 0.274 80 E C -0.316 176.359 176.600 0.125 0.000 1.022 80 E CA -0.507 55.959 56.400 0.110 0.000 0.853 80 E CB 1.185 30.973 29.700 0.145 0.000 1.086 80 E HN 0.200 nan 8.360 nan 0.000 0.397 81 I N 3.120 123.786 120.570 0.160 0.000 2.420 81 I HA 0.230 4.400 4.170 0.000 0.000 0.282 81 I C 0.098 176.345 176.117 0.216 0.000 1.019 81 I CA -0.743 60.674 61.300 0.194 0.000 1.130 81 I CB 1.018 39.198 38.000 0.300 0.000 1.262 81 I HN 0.393 nan 8.210 nan 0.000 0.454 82 R N 4.805 125.411 120.500 0.176 0.000 2.698 82 R HA 0.019 4.359 4.340 0.000 0.000 0.266 82 R C -0.177 176.235 176.300 0.187 0.000 1.026 82 R CA 0.603 56.815 56.100 0.188 0.000 1.102 82 R CB 0.040 30.425 30.300 0.142 0.000 0.978 82 R HN 0.537 nan 8.270 nan 0.000 0.436 83 D N 1.958 122.466 120.400 0.180 0.000 2.704 83 D HA -0.292 4.348 4.640 0.000 0.000 0.232 83 D C -1.086 175.354 176.300 0.234 0.000 1.183 83 D CA 1.457 55.552 54.000 0.158 0.000 0.647 83 D CB -1.202 39.670 40.800 0.120 0.000 1.013 83 D HN 0.455 nan 8.370 nan 0.000 0.415 84 F N 0.818 120.781 119.950 0.022 0.000 2.941 84 F HA 0.229 4.756 4.527 0.000 0.000 0.359 84 F C -0.738 175.057 175.800 -0.009 0.000 1.231 84 F CA -0.960 57.043 58.000 0.006 0.000 1.089 84 F CB 0.986 39.991 39.000 0.008 0.000 1.407 84 F HN -0.219 nan 8.300 nan 0.000 0.538 85 N N 8.367 126.966 118.700 -0.169 0.000 2.707 85 N HA 0.284 5.024 4.740 0.000 0.000 0.235 85 N C -2.607 172.655 175.510 -0.413 0.000 1.028 85 N CA -1.348 51.525 53.050 -0.295 0.000 0.906 85 N CB 1.368 39.787 38.487 -0.112 0.000 1.131 85 N HN 0.381 nan 8.380 nan 0.000 0.509 86 P HA 0.033 nan 4.420 nan 0.000 0.271 86 P C -0.353 176.808 177.300 -0.231 0.000 1.233 86 P CA -0.097 62.668 63.100 -0.557 0.000 0.789 86 P CB 0.535 31.804 31.700 -0.719 0.000 0.951 87 E N 0.425 120.553 120.200 -0.120 0.000 3.108 87 E HA -0.041 4.309 4.350 0.000 0.000 0.268 87 E C 1.120 177.673 176.600 -0.077 0.000 1.070 87 E CA 0.326 56.686 56.400 -0.067 0.000 1.075 87 E CB -1.879 27.799 29.700 -0.037 0.000 1.033 87 E HN 0.722 nan 8.360 nan 0.000 0.440 88 G N 1.838 110.588 108.800 -0.083 0.000 2.485 88 G HA2 -0.430 3.530 3.960 0.000 0.000 0.255 88 G HA3 -0.430 3.530 3.960 0.000 0.000 0.255 88 G C 0.207 175.060 174.900 -0.079 0.000 0.992 88 G CA 1.308 46.370 45.100 -0.063 0.000 0.643 88 G HN 0.766 nan 8.290 nan 0.000 0.565 89 D N -3.566 116.771 120.400 -0.104 0.000 2.807 89 D HA 0.441 5.081 4.640 0.000 0.000 0.279 89 D C -0.058 176.174 176.300 -0.114 0.000 1.247 89 D CA 0.616 54.544 54.000 -0.120 0.000 0.749 89 D CB -0.145 40.608 40.800 -0.079 0.000 1.264 89 D HN 0.602 nan 8.370 nan 0.000 0.421 90 T N 0.270 114.752 114.554 -0.120 0.000 0.588 90 T HA -0.042 4.308 4.350 0.000 0.000 0.770 90 T C -0.138 174.525 174.700 -0.062 0.000 0.992 90 T CA 0.656 62.701 62.100 -0.091 0.000 4.052 90 T CB -0.517 68.308 68.868 -0.071 0.000 2.288 90 T HN 0.359 nan 8.240 nan 0.000 0.397 91 V N 5.166 125.056 119.914 -0.039 0.000 2.472 91 V HA 0.776 4.896 4.120 0.000 0.000 0.290 91 V C 0.757 176.851 176.094 0.001 0.000 1.037 91 V CA 0.074 62.380 62.300 0.009 0.000 0.908 91 V CB 2.019 33.896 31.823 0.090 0.000 0.985 91 V HN 1.172 nan 8.190 nan 0.000 0.454 92 T N 1.071 115.620 114.554 -0.009 0.000 2.887 92 T HA 0.405 4.755 4.350 0.000 0.000 0.292 92 T C 0.913 175.611 174.700 -0.004 0.000 1.087 92 T CA -0.270 61.827 62.100 -0.005 0.000 1.009 92 T CB 1.559 70.418 68.868 -0.014 0.000 1.203 92 T HN 0.134 nan 8.240 nan 0.000 0.518 93 V N 0.815 120.749 119.914 0.034 0.000 2.439 93 V HA -0.158 3.962 4.120 0.000 0.000 0.253 93 V C 2.690 178.806 176.094 0.038 0.000 1.074 93 V CA 2.399 64.745 62.300 0.077 0.000 1.076 93 V CB -1.348 30.531 31.823 0.094 0.000 0.664 93 V HN 0.967 nan 8.190 nan 0.000 0.461 94 E N 0.033 120.234 120.200 0.003 0.000 2.284 94 E HA -0.211 4.139 4.350 0.000 0.000 0.200 94 E C 1.799 178.362 176.600 -0.061 0.000 1.008 94 E CA 0.898 57.292 56.400 -0.010 0.000 0.829 94 E CB -0.291 29.400 29.700 -0.014 0.000 0.744 94 E HN 0.497 nan 8.360 nan 0.000 0.491 95 I N -0.032 120.433 120.570 -0.174 0.000 2.700 95 I HA -0.173 3.997 4.170 0.000 0.000 0.261 95 I C 0.118 175.943 176.117 -0.487 0.000 1.219 95 I CA 0.893 61.962 61.300 -0.385 0.000 1.463 95 I CB -0.842 36.786 38.000 -0.620 0.000 1.092 95 I HN -0.062 nan 8.210 nan 0.000 0.452 96 F N 0.940 120.888 119.950 -0.003 0.000 2.493 96 F HA 0.451 4.978 4.527 0.000 0.000 0.329 96 F C 0.564 176.361 175.800 -0.005 0.000 1.126 96 F CA -1.064 56.929 58.000 -0.011 0.000 0.937 96 F CB 1.079 40.070 39.000 -0.015 0.000 1.146 96 F HN -0.276 nan 8.300 nan 0.000 0.442 97 K N 3.868 124.379 120.400 0.185 0.000 2.138 97 K HA 0.469 4.789 4.320 0.000 0.000 0.263 97 K C -2.636 174.014 176.600 0.084 0.000 0.965 97 K CA -1.895 54.453 56.287 0.102 0.000 0.868 97 K CB 1.225 33.764 32.500 0.065 0.000 1.083 97 K HN 0.210 nan 8.250 nan 0.000 0.443 98 P HA -0.082 nan 4.420 nan 0.000 0.264 98 P C 0.529 177.841 177.300 0.021 0.000 1.183 98 P CA 1.021 64.139 63.100 0.029 0.000 0.763 98 P CB 0.530 32.243 31.700 0.022 0.000 0.807 99 G N 1.376 110.179 108.800 0.005 0.000 2.213 99 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 99 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 99 G C 0.125 175.025 174.900 0.001 0.000 0.992 99 G CA -0.345 44.756 45.100 0.002 0.000 0.632 99 G HN 0.535 nan 8.290 nan 0.000 0.511 100 E N 0.330 120.534 120.200 0.008 0.000 2.369 100 E HA 0.612 4.962 4.350 0.000 0.000 0.255 100 E C 0.270 176.848 176.600 -0.036 0.000 1.172 100 E CA -0.481 55.926 56.400 0.012 0.000 0.932 100 E CB 0.534 30.277 29.700 0.073 0.000 1.040 100 E HN 0.089 nan 8.360 nan 0.000 0.454 101 R N 0.629 121.107 120.500 -0.038 0.000 2.637 101 R HA 0.479 4.819 4.340 0.000 0.000 0.291 101 R C -0.656 175.582 176.300 -0.102 0.000 0.963 101 R CA -0.710 55.349 56.100 -0.069 0.000 0.901 101 R CB 1.448 31.724 30.300 -0.041 0.000 1.160 101 R HN 0.447 nan 8.270 nan 0.000 0.457 102 V N -1.574 118.252 119.914 -0.148 0.000 3.102 102 V HA 0.629 4.749 4.120 0.000 0.000 0.312 102 V C -0.944 175.079 176.094 -0.118 0.000 1.135 102 V CA -1.093 61.101 62.300 -0.177 0.000 1.022 102 V CB 2.892 34.503 31.823 -0.354 0.000 1.056 102 V HN 0.499 nan 8.190 nan 0.000 0.436 103 D N 1.647 121.991 120.400 -0.093 0.000 2.440 103 D HA 0.569 5.209 4.640 0.000 0.000 0.239 103 D C -0.475 175.785 176.300 -0.067 0.000 1.084 103 D CA -0.086 53.875 54.000 -0.065 0.000 0.843 103 D CB 1.835 42.611 40.800 -0.039 0.000 1.097 103 D HN 0.528 nan 8.370 nan 0.000 0.531 104 V N 2.240 122.111 119.914 -0.072 0.000 2.465 104 V HA 0.430 4.550 4.120 0.000 0.000 0.279 104 V C 0.530 176.592 176.094 -0.052 0.000 1.045 104 V CA -0.193 62.067 62.300 -0.068 0.000 0.938 104 V CB 1.653 33.428 31.823 -0.079 0.000 0.986 104 V HN 0.467 nan 8.190 nan 0.000 0.467 105 T N 3.788 118.314 114.554 -0.046 0.000 2.792 105 T HA 0.764 5.114 4.350 0.000 0.000 0.280 105 T C 0.278 174.947 174.700 -0.051 0.000 0.990 105 T CA -0.242 61.832 62.100 -0.043 0.000 0.960 105 T CB 1.638 70.487 68.868 -0.032 0.000 0.939 105 T HN 1.043 nan 8.240 nan 0.000 0.439 106 G N 1.066 109.833 108.800 -0.055 0.000 2.788 106 G HA2 0.614 4.574 3.960 0.000 0.000 0.293 106 G HA3 0.614 4.574 3.960 0.000 0.000 0.293 106 G C -1.205 173.658 174.900 -0.062 0.000 1.392 106 G CA -0.638 44.424 45.100 -0.063 0.000 0.810 106 G HN 0.539 nan 8.290 nan 0.000 0.508 107 T N 1.425 115.940 114.554 -0.065 0.000 2.743 107 T HA 0.523 4.873 4.350 0.000 0.000 0.292 107 T C 0.812 175.467 174.700 -0.075 0.000 0.972 107 T CA -0.167 61.894 62.100 -0.066 0.000 0.967 107 T CB 0.811 69.645 68.868 -0.058 0.000 0.926 107 T HN 0.930 nan 8.240 nan 0.000 0.459 108 S N 3.908 119.553 115.700 -0.092 0.000 2.569 108 S HA 0.195 4.665 4.470 0.000 0.000 0.274 108 S C 0.159 174.688 174.600 -0.117 0.000 1.353 108 S CA -0.617 57.513 58.200 -0.117 0.000 1.023 108 S CB 0.260 63.360 63.200 -0.167 0.000 0.876 108 S HN 0.567 nan 8.310 nan 0.000 0.540 109 K N 0.928 121.253 120.400 -0.125 0.000 2.382 109 K HA 0.271 4.591 4.320 0.000 0.000 0.275 109 K C 0.672 177.186 176.600 -0.143 0.000 1.009 109 K CA 0.289 56.510 56.287 -0.110 0.000 0.970 109 K CB 0.233 32.676 32.500 -0.094 0.000 0.934 109 K HN 0.783 nan 8.250 nan 0.000 0.479 110 G N 2.235 110.972 108.800 -0.106 0.000 2.365 110 G HA2 0.059 4.019 3.960 0.000 0.000 0.293 110 G HA3 0.059 4.019 3.960 0.000 0.000 0.293 110 G C 0.309 175.117 174.900 -0.153 0.000 1.128 110 G CA -0.434 44.590 45.100 -0.126 0.000 0.971 110 G HN 0.605 nan 8.290 nan 0.000 0.422 111 R N 1.948 122.331 120.500 -0.194 0.000 2.310 111 R HA 0.250 4.590 4.340 0.000 0.000 0.202 111 R C 1.829 178.063 176.300 -0.109 0.000 0.933 111 R CA 0.755 56.799 56.100 -0.093 0.000 1.054 111 R CB 0.030 30.366 30.300 0.060 0.000 0.985 111 R HN 0.907 nan 8.270 nan 0.000 0.489 112 G N 1.101 109.734 108.800 -0.279 0.000 2.641 112 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 112 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 112 G C -0.268 174.539 174.900 -0.154 0.000 1.315 112 G CA -0.327 44.618 45.100 -0.260 0.000 0.907 112 G HN 0.320 nan 8.290 nan 0.000 0.572 113 F N 1.749 121.618 119.950 -0.135 0.000 2.571 113 F HA 0.418 4.945 4.527 -0.000 0.000 0.384 113 F C 0.973 176.734 175.800 -0.066 0.000 1.058 113 F CA 0.614 58.574 58.000 -0.068 0.000 1.200 113 F CB 0.156 39.134 39.000 -0.037 0.000 1.077 113 F HN 0.887 nan 8.300 nan 0.000 0.558 114 A N 5.087 128.063 122.820 0.260 0.000 2.371 114 A HA 0.669 4.989 4.320 0.000 0.000 0.311 114 A C -0.110 177.528 177.584 0.090 0.000 1.068 114 A CA -0.202 51.901 52.037 0.109 0.000 0.744 114 A CB 0.928 19.898 19.000 -0.051 0.000 1.239 114 A HN 0.935 nan 8.150 nan 0.000 0.435 115 G N 0.238 109.053 108.800 0.026 0.000 2.572 115 G HA2 0.546 4.506 3.960 0.000 0.000 0.261 115 G HA3 0.546 4.506 3.960 0.000 0.000 0.261 115 G C 0.506 175.341 174.900 -0.108 0.000 1.197 115 G CA 0.184 45.278 45.100 -0.010 0.000 0.870 115 G HN 1.918 nan 8.290 nan 0.000 0.548 116 V N 0.124 119.969 119.914 -0.115 0.000 3.432 116 V HA 0.403 4.523 4.120 0.000 0.000 0.304 116 V C 0.889 176.904 176.094 -0.132 0.000 1.107 116 V CA 0.204 62.366 62.300 -0.229 0.000 1.153 116 V CB 0.559 32.042 31.823 -0.567 0.000 1.072 116 V HN 1.552 nan 8.190 nan 0.000 0.485 117 M N 1.293 120.859 119.600 -0.056 0.000 3.506 117 M HA -0.187 4.293 4.480 0.000 0.000 0.168 117 M C 0.117 176.378 176.300 -0.065 0.000 1.393 117 M CA 1.551 56.885 55.300 0.056 0.000 0.921 117 M CB -1.264 31.399 32.600 0.105 0.000 1.302 117 M HN 1.310 nan 8.290 nan 0.000 0.567 118 K N -0.330 119.978 120.400 -0.153 0.000 3.269 118 K HA -0.119 4.201 4.320 0.000 0.000 0.431 118 K C 0.774 176.986 176.600 -0.646 0.000 0.596 118 K CA 0.237 56.367 56.287 -0.262 0.000 1.926 118 K CB -0.779 31.590 32.500 -0.220 0.000 0.586 118 K HN 0.507 nan 8.250 nan 0.000 0.361 119 R N 0.387 120.356 120.500 -0.885 0.000 2.092 119 R HA 0.007 4.347 4.340 0.000 0.000 0.231 119 R C 0.715 176.153 176.300 -1.437 0.000 1.119 119 R CA 2.201 57.339 56.100 -1.602 0.000 0.970 119 R CB -0.098 29.482 30.300 -1.200 0.000 0.864 119 R HN 0.506 nan 8.270 nan 0.000 0.440 120 W N -0.688 120.390 121.300 -0.370 0.000 2.304 120 W HA 0.253 4.913 4.660 -0.000 0.000 0.326 120 W C 0.125 176.676 176.519 0.053 0.000 0.920 120 W CA -0.699 56.533 57.345 -0.188 0.000 1.518 120 W CB 0.010 29.232 29.460 -0.397 0.000 1.112 120 W HN 0.096 nan 8.180 nan 0.000 0.528 121 N N 1.072 119.865 118.700 0.155 0.000 2.714 121 N HA -0.242 4.498 4.740 0.000 0.000 0.252 121 N C -0.435 175.285 175.510 0.350 0.000 1.014 121 N CA 0.508 53.673 53.050 0.191 0.000 0.735 121 N CB -1.265 37.309 38.487 0.146 0.000 0.924 121 N HN -0.066 nan 8.380 nan 0.000 0.540 122 F N -0.363 119.643 119.950 0.093 0.000 2.399 122 F HA 0.491 5.018 4.527 0.000 0.000 0.313 122 F C 1.819 177.650 175.800 0.052 0.000 1.202 122 F CA -0.278 57.769 58.000 0.078 0.000 1.192 122 F CB 0.233 39.284 39.000 0.085 0.000 1.256 122 F HN 0.165 nan 8.300 nan 0.000 0.558 123 A N 0.972 123.880 122.820 0.147 0.000 2.044 123 A HA 0.439 4.759 4.320 0.000 0.000 0.213 123 A C 1.276 178.925 177.584 0.109 0.000 1.169 123 A CA 0.800 52.889 52.037 0.088 0.000 0.724 123 A CB -1.134 17.875 19.000 0.014 0.000 0.840 123 A HN 1.327 nan 8.150 nan 0.000 0.463 124 G N -1.666 107.222 108.800 0.146 0.000 2.645 124 G HA2 0.223 4.183 3.960 0.000 0.000 0.246 124 G HA3 0.223 4.183 3.960 0.000 0.000 0.246 124 G C 0.460 175.418 174.900 0.098 0.000 1.322 124 G CA -0.170 45.016 45.100 0.144 0.000 0.898 124 G HN 1.441 nan 8.290 nan 0.000 0.573 125 G N -0.292 108.568 108.800 0.100 0.000 2.601 125 G HA2 0.837 4.797 3.960 0.000 0.000 0.317 125 G HA3 0.837 4.797 3.960 0.000 0.000 0.317 125 G C -2.282 172.682 174.900 0.106 0.000 1.246 125 G CA -0.312 44.828 45.100 0.066 0.000 1.012 125 G HN 0.777 nan 8.290 nan 0.000 0.494 126 P HA 0.242 nan 4.420 nan 0.000 0.275 126 P C -0.529 176.927 177.300 0.260 0.000 1.228 126 P CA -0.264 62.917 63.100 0.135 0.000 0.786 126 P CB 1.633 33.390 31.700 0.095 0.000 0.927 127 D N -0.456 120.071 120.400 0.212 0.000 2.347 127 D HA -0.025 4.615 4.640 0.000 0.000 0.215 127 D C 1.199 177.646 176.300 0.244 0.000 0.976 127 D CA 1.025 55.134 54.000 0.182 0.000 0.884 127 D CB 0.268 41.107 40.800 0.065 0.000 0.915 127 D HN 0.492 nan 8.370 nan 0.000 0.526 128 S N -2.681 113.178 115.700 0.264 0.000 3.070 128 S HA 0.437 4.907 4.470 0.000 0.000 0.320 128 S C 0.213 174.991 174.600 0.297 0.000 1.215 128 S CA -0.215 58.133 58.200 0.246 0.000 0.956 128 S CB 2.018 65.305 63.200 0.145 0.000 1.337 128 S HN 0.078 nan 8.310 nan 0.000 0.639 129 H N -0.131 118.980 119.070 0.069 0.000 1.551 129 H HA -0.187 4.369 4.556 -0.000 0.000 0.090 129 H C 1.227 176.583 175.328 0.047 0.000 0.602 129 H CA 2.302 58.377 56.048 0.046 0.000 1.891 129 H CB -1.868 27.917 29.762 0.038 0.000 2.242 129 H HN 1.087 nan 8.280 nan 0.000 0.959 130 G N 0.975 109.901 108.800 0.211 0.000 2.332 130 G HA2 0.308 4.268 3.960 0.000 0.000 0.311 130 G HA3 0.308 4.268 3.960 0.000 0.000 0.311 130 G C 0.536 175.487 174.900 0.086 0.000 1.392 130 G CA 0.505 45.669 45.100 0.106 0.000 1.110 130 G HN 0.888 nan 8.290 nan 0.000 0.594 131 A N -2.340 120.497 122.820 0.029 0.000 2.364 131 A HA 0.346 4.666 4.320 0.000 0.000 0.258 131 A C 0.952 178.553 177.584 0.028 0.000 1.131 131 A CA 0.538 52.582 52.037 0.012 0.000 0.800 131 A CB 0.114 19.080 19.000 -0.057 0.000 1.086 131 A HN 0.903 nan 8.150 nan 0.000 0.508 132 H N -1.463 117.542 119.070 -0.108 0.000 3.058 132 H HA 0.281 4.837 4.556 0.000 0.000 0.266 132 H C 0.260 175.424 175.328 -0.274 0.000 1.135 132 H CA 0.127 56.132 56.048 -0.071 0.000 1.174 132 H CB 0.297 30.160 29.762 0.168 0.000 1.581 132 H HN 0.680 nan 8.280 nan 0.000 0.553 133 K N 1.186 121.387 120.400 -0.332 0.000 2.455 133 K HA 0.122 4.442 4.320 0.000 0.000 0.206 133 K C 0.255 176.558 176.600 -0.496 0.000 1.027 133 K CA -0.032 56.052 56.287 -0.338 0.000 1.113 133 K CB 0.579 32.978 32.500 -0.169 0.000 0.850 133 K HN 0.177 nan 8.250 nan 0.000 0.503 134 I N -3.594 116.622 120.570 -0.588 0.000 3.947 134 I HA 0.161 4.331 4.170 0.000 0.000 0.327 134 I C 1.009 177.002 176.117 -0.207 0.000 1.519 134 I CA -0.218 60.813 61.300 -0.449 0.000 1.122 134 I CB -0.545 37.277 38.000 -0.297 0.000 1.146 134 I HN -0.020 nan 8.210 nan 0.000 0.442 135 H N 2.657 121.706 119.070 -0.035 0.000 2.325 135 H HA -0.079 4.477 4.556 0.000 0.000 0.293 135 H C 0.964 176.334 175.328 0.071 0.000 1.106 135 H CA 2.076 58.126 56.048 0.003 0.000 1.247 135 H CB -0.152 29.575 29.762 -0.059 0.000 1.359 135 H HN 0.484 nan 8.280 nan 0.000 0.488 136 R N 0.359 121.001 120.500 0.237 0.000 2.546 136 R HA 0.159 4.499 4.340 0.000 0.000 0.320 136 R C 0.024 176.423 176.300 0.165 0.000 1.021 136 R CA -0.151 56.053 56.100 0.174 0.000 1.088 136 R CB 0.633 31.002 30.300 0.116 0.000 1.278 136 R HN 0.385 nan 8.270 nan 0.000 0.557 137 H N 1.616 120.717 119.070 0.050 0.000 2.607 137 H HA 0.070 4.626 4.556 0.000 0.000 0.367 137 H C -1.218 174.182 175.328 0.120 0.000 1.181 137 H CA -1.481 54.602 56.048 0.058 0.000 1.402 137 H CB 1.514 31.286 29.762 0.016 0.000 1.474 137 H HN -0.051 nan 8.280 nan 0.000 0.596 138 P HA -0.045 nan 4.420 nan 0.000 0.223 138 P C 0.873 178.316 177.300 0.239 0.000 1.151 138 P CA 1.380 64.654 63.100 0.289 0.000 0.787 138 P CB 0.874 32.689 31.700 0.191 0.000 0.788 139 G N -0.001 108.903 108.800 0.173 0.000 2.545 139 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 139 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 139 G C -0.296 174.650 174.900 0.078 0.000 1.172 139 G CA 0.053 45.213 45.100 0.100 0.000 0.949 139 G HN 0.545 nan 8.290 nan 0.000 0.574 140 S N 0.126 115.852 115.700 0.043 0.000 2.610 140 S HA 0.646 5.116 4.470 0.000 0.000 0.273 140 S C 1.325 175.946 174.600 0.035 0.000 1.274 140 S CA 0.277 58.494 58.200 0.027 0.000 1.023 140 S CB 0.791 63.995 63.200 0.006 0.000 0.962 140 S HN 1.592 nan 8.310 nan 0.000 0.523 141 I N 0.695 121.274 120.570 0.014 0.000 4.338 141 I HA 0.607 4.777 4.170 0.000 0.000 0.329 141 I C 0.481 176.560 176.117 -0.064 0.000 1.378 141 I CA -0.504 60.798 61.300 0.004 0.000 1.170 141 I CB 0.155 38.161 38.000 0.010 0.000 1.206 141 I HN 0.641 nan 8.210 nan 0.000 0.432 142 G N 0.666 109.422 108.800 -0.073 0.000 2.650 142 G HA2 0.428 4.388 3.960 0.000 0.000 0.310 142 G HA3 0.428 4.388 3.960 0.000 0.000 0.310 142 G C -1.518 173.331 174.900 -0.085 0.000 1.270 142 G CA -0.514 44.496 45.100 -0.151 0.000 0.810 142 G HN 0.244 nan 8.290 nan 0.000 0.493 143 N N -1.475 117.167 118.700 -0.096 0.000 2.677 143 N HA 0.534 5.274 4.740 0.000 0.000 0.256 143 N C 0.778 176.263 175.510 -0.040 0.000 1.441 143 N CA -0.824 52.202 53.050 -0.040 0.000 0.902 143 N CB 0.875 39.353 38.487 -0.015 0.000 1.540 143 N HN 0.275 nan 8.380 nan 0.000 0.382 144 R N 0.379 120.862 120.500 -0.030 0.000 2.721 144 R HA 0.344 4.684 4.340 0.000 0.000 0.104 144 R C 1.008 177.291 176.300 -0.027 0.000 1.052 144 R CA -0.505 55.579 56.100 -0.026 0.000 0.852 144 R CB -0.345 29.946 30.300 -0.015 0.000 0.799 144 R HN 0.119 nan 8.270 nan 0.000 0.373 145 K N 1.135 121.525 120.400 -0.017 0.000 2.160 145 K HA -0.093 4.227 4.320 0.000 0.000 0.206 145 K C 0.472 177.063 176.600 -0.015 0.000 1.047 145 K CA 1.552 57.830 56.287 -0.015 0.000 0.930 145 K CB -0.328 32.167 32.500 -0.009 0.000 0.720 145 K HN 0.618 nan 8.250 nan 0.000 0.450 146 T N -1.712 112.835 114.554 -0.011 0.000 2.848 146 T HA 0.340 4.690 4.350 0.000 0.000 0.285 146 T C -1.820 172.879 174.700 -0.002 0.000 0.995 146 T CA -1.635 60.463 62.100 -0.003 0.000 0.970 146 T CB 2.378 71.250 68.868 0.007 0.000 0.976 146 T HN -0.139 nan 8.240 nan 0.000 0.441 147 P HA 0.133 nan 4.420 nan 0.000 0.226 147 P C 1.152 178.431 177.300 -0.035 0.000 1.153 147 P CA 1.001 64.097 63.100 -0.007 0.000 0.777 147 P CB -0.479 31.227 31.700 0.010 0.000 0.794 148 G N 1.513 110.277 108.800 -0.059 0.000 2.272 148 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 148 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 148 G C 0.006 174.865 174.900 -0.069 0.000 1.067 148 G CA 0.340 45.406 45.100 -0.056 0.000 0.902 148 G HN 0.790 nan 8.290 nan 0.000 0.500 149 R N -2.850 117.581 120.500 -0.115 0.000 2.753 149 R HA 0.556 4.896 4.340 0.000 0.000 0.272 149 R C -1.165 175.001 176.300 -0.223 0.000 1.034 149 R CA -1.080 54.949 56.100 -0.118 0.000 0.869 149 R CB 0.728 30.986 30.300 -0.071 0.000 1.264 149 R HN 0.342 nan 8.270 nan 0.000 0.481 150 V N 2.396 122.200 119.914 -0.184 0.000 2.546 150 V HA 0.259 4.379 4.120 0.000 0.000 0.284 150 V C -0.463 175.530 176.094 -0.168 0.000 1.050 150 V CA -0.482 61.668 62.300 -0.250 0.000 0.981 150 V CB 0.618 32.366 31.823 -0.126 0.000 0.990 150 V HN 0.515 nan 8.190 nan 0.000 0.474 151 Y N 3.057 123.347 120.300 -0.017 0.000 2.650 151 Y HA 0.111 4.661 4.550 0.000 0.000 0.331 151 Y C 0.777 176.662 175.900 -0.026 0.000 1.165 151 Y CA -0.422 57.665 58.100 -0.022 0.000 1.473 151 Y CB -0.162 38.281 38.460 -0.029 0.000 1.224 151 Y HN 0.567 nan 8.280 nan 0.000 0.533 152 K N 2.380 122.859 120.400 0.132 0.000 2.453 152 K HA 0.295 4.615 4.320 0.000 0.000 0.280 152 K C 1.043 177.673 176.600 0.049 0.000 1.045 152 K CA 1.205 57.531 56.287 0.064 0.000 1.059 152 K CB -0.456 32.072 32.500 0.046 0.000 0.901 152 K HN 0.918 nan 8.250 nan 0.000 0.475 153 G N 2.906 111.720 108.800 0.023 0.000 2.231 153 G HA2 -0.256 3.704 3.960 0.000 0.000 0.206 153 G HA3 -0.256 3.704 3.960 0.000 0.000 0.206 153 G C -0.266 174.601 174.900 -0.055 0.000 0.996 153 G CA -0.059 45.035 45.100 -0.009 0.000 0.645 153 G HN 0.690 nan 8.290 nan 0.000 0.498 154 K N 2.050 122.441 120.400 -0.015 0.000 2.511 154 K HA 0.183 4.503 4.320 0.000 0.000 0.277 154 K C 0.569 177.069 176.600 -0.166 0.000 1.025 154 K CA 0.580 56.843 56.287 -0.039 0.000 1.112 154 K CB 0.156 32.664 32.500 0.014 0.000 0.859 154 K HN 0.352 nan 8.250 nan 0.000 0.485 155 K N 5.482 125.681 120.400 -0.335 0.000 2.349 155 K HA 0.160 4.480 4.320 0.000 0.000 0.289 155 K C -0.062 176.270 176.600 -0.448 0.000 1.064 155 K CA 0.265 56.093 56.287 -0.765 0.000 0.947 155 K CB 0.595 32.190 32.500 -1.510 0.000 1.007 155 K HN 0.535 nan 8.250 nan 0.000 0.478 156 M N 0.969 120.466 119.600 -0.171 0.000 2.907 156 M HA 0.449 4.929 4.480 0.000 0.000 0.282 156 M C -0.377 176.002 176.300 0.132 0.000 1.259 156 M CA -1.064 54.215 55.300 -0.035 0.000 0.753 156 M CB 1.508 34.113 32.600 0.009 0.000 1.744 156 M HN 0.586 nan 8.290 nan 0.000 0.434 157 A N 0.078 122.952 122.820 0.091 0.000 2.310 157 A HA 0.844 5.164 4.320 0.000 0.000 0.260 157 A C 0.273 177.872 177.584 0.026 0.000 1.112 157 A CA 0.482 52.592 52.037 0.122 0.000 0.804 157 A CB -0.050 19.102 19.000 0.253 0.000 1.081 157 A HN 1.064 nan 8.150 nan 0.000 0.499 158 G N -1.588 107.100 108.800 -0.186 0.000 2.359 158 G HA2 0.341 4.301 3.960 0.000 0.000 0.293 158 G HA3 0.341 4.301 3.960 0.000 0.000 0.293 158 G C -0.794 173.873 174.900 -0.389 0.000 1.300 158 G CA -0.393 44.360 45.100 -0.578 0.000 0.888 158 G HN 1.255 nan 8.290 nan 0.000 0.541 159 H N -0.260 118.563 119.070 -0.412 0.000 3.094 159 H HA 0.275 4.831 4.556 0.000 0.000 0.320 159 H C -1.193 174.107 175.328 -0.047 0.000 1.000 159 H CA 1.103 57.036 56.048 -0.191 0.000 1.413 159 H CB 0.255 29.925 29.762 -0.152 0.000 1.405 159 H HN 0.589 nan 8.280 nan 0.000 0.586 160 Y N 4.348 124.565 120.300 -0.139 0.000 2.386 160 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 160 Y C 0.137 175.984 175.900 -0.088 0.000 1.002 160 Y CA 0.482 58.523 58.100 -0.099 0.000 1.068 160 Y CB 0.950 39.282 38.460 -0.214 0.000 1.203 160 Y HN 1.061 nan 8.280 nan 0.000 0.443 161 G N 2.827 111.332 108.800 -0.492 0.000 2.660 161 G HA2 0.279 4.239 3.960 0.000 0.000 0.247 161 G HA3 0.279 4.239 3.960 0.000 0.000 0.247 161 G C 0.227 175.074 174.900 -0.088 0.000 1.328 161 G CA -0.094 44.732 45.100 -0.456 0.000 0.884 161 G HN 2.101 nan 8.290 nan 0.000 0.531 162 A N -1.005 121.757 122.820 -0.096 0.000 2.822 162 A HA 0.118 4.438 4.320 0.000 0.000 0.287 162 A C 0.680 178.249 177.584 -0.026 0.000 1.479 162 A CA 3.381 55.410 52.037 -0.013 0.000 0.779 162 A CB -1.989 17.070 19.000 0.098 0.000 1.022 162 A HN 2.310 nan 8.150 nan 0.000 0.532 163 E N -1.316 118.840 120.200 -0.072 0.000 2.404 163 E HA 0.692 5.042 4.350 0.000 0.000 0.264 163 E C 0.092 176.650 176.600 -0.071 0.000 0.946 163 E CA -1.370 54.985 56.400 -0.076 0.000 0.806 163 E CB 0.864 30.514 29.700 -0.083 0.000 1.334 163 E HN 0.417 nan 8.360 nan 0.000 0.429 164 R N 0.758 121.222 120.500 -0.060 0.000 2.442 164 R HA 0.306 4.646 4.340 0.000 0.000 0.291 164 R C -1.219 175.050 176.300 -0.051 0.000 1.069 164 R CA -0.148 55.921 56.100 -0.051 0.000 1.022 164 R CB 0.483 30.759 30.300 -0.041 0.000 0.976 164 R HN 0.406 nan 8.270 nan 0.000 0.443 165 V N 3.105 122.988 119.914 -0.051 0.000 2.733 165 V HA 0.322 4.442 4.120 0.000 0.000 0.306 165 V C -0.661 175.407 176.094 -0.043 0.000 1.084 165 V CA -0.872 61.399 62.300 -0.049 0.000 0.905 165 V CB 2.326 34.112 31.823 -0.062 0.000 1.010 165 V HN 0.802 nan 8.190 nan 0.000 0.424 166 T N 3.488 118.021 114.554 -0.035 0.000 2.809 166 T HA 0.545 4.895 4.350 0.000 0.000 0.284 166 T C -0.644 174.037 174.700 -0.032 0.000 0.992 166 T CA -0.381 61.699 62.100 -0.034 0.000 0.957 166 T CB 1.709 70.561 68.868 -0.027 0.000 0.942 166 T HN 0.743 nan 8.240 nan 0.000 0.439 167 V N 5.544 125.435 119.914 -0.038 0.000 2.483 167 V HA 0.720 4.840 4.120 0.000 0.000 0.295 167 V C -0.617 175.454 176.094 -0.040 0.000 1.035 167 V CA -0.746 61.532 62.300 -0.036 0.000 0.896 167 V CB 1.117 32.915 31.823 -0.041 0.000 0.986 167 V HN 0.890 nan 8.190 nan 0.000 0.447 168 M N 4.476 124.056 119.600 -0.033 0.000 2.598 168 M HA 0.494 4.974 4.480 0.000 0.000 0.317 168 M C 0.464 176.741 176.300 -0.039 0.000 1.201 168 M CA -0.653 54.625 55.300 -0.036 0.000 0.971 168 M CB 1.184 33.769 32.600 -0.025 0.000 1.657 168 M HN 0.859 nan 8.290 nan 0.000 0.470 169 N N 1.425 120.099 118.700 -0.044 0.000 2.696 169 N HA -0.152 4.588 4.740 0.000 0.000 0.256 169 N C -2.055 173.423 175.510 -0.053 0.000 1.031 169 N CA 0.191 53.215 53.050 -0.045 0.000 0.730 169 N CB -0.735 37.734 38.487 -0.030 0.000 0.894 169 N HN 0.411 nan 8.380 nan 0.000 0.544 170 L N 0.707 121.886 121.223 -0.074 0.000 2.334 170 L HA 0.398 4.738 4.340 0.000 0.000 0.277 170 L C 1.054 177.870 176.870 -0.090 0.000 1.075 170 L CA -0.137 54.656 54.840 -0.079 0.000 0.804 170 L CB 1.217 43.221 42.059 -0.092 0.000 1.174 170 L HN 0.251 nan 8.230 nan 0.000 0.438 171 E N 1.278 121.434 120.200 -0.073 0.000 2.354 171 E HA 0.219 4.569 4.350 0.000 0.000 0.269 171 E C -1.150 175.398 176.600 -0.087 0.000 1.036 171 E CA -0.502 55.857 56.400 -0.068 0.000 0.876 171 E CB 1.157 30.829 29.700 -0.046 0.000 1.009 171 E HN 0.336 nan 8.360 nan 0.000 0.416 172 V N 6.144 126.005 119.914 -0.089 0.000 2.322 172 V HA 0.007 4.127 4.120 0.000 0.000 0.258 172 V C 1.164 177.230 176.094 -0.048 0.000 1.074 172 V CA -0.224 62.019 62.300 -0.095 0.000 0.909 172 V CB 0.776 32.539 31.823 -0.101 0.000 1.090 172 V HN 0.610 nan 8.190 nan 0.000 0.486 173 V N 2.334 122.220 119.914 -0.046 0.000 2.970 173 V HA 0.027 4.147 4.120 0.000 0.000 0.260 173 V C 0.633 176.718 176.094 -0.015 0.000 1.100 173 V CA 1.351 63.633 62.300 -0.030 0.000 1.122 173 V CB -0.603 31.198 31.823 -0.037 0.000 0.721 173 V HN 0.976 nan 8.190 nan 0.000 0.483 174 D N -2.479 117.914 120.400 -0.011 0.000 2.926 174 D HA 0.269 4.909 4.640 0.000 0.000 0.272 174 D C -1.787 174.525 176.300 0.020 0.000 1.172 174 D CA -0.012 53.992 54.000 0.007 0.000 0.731 174 D CB 2.069 42.871 40.800 0.005 0.000 1.282 174 D HN -0.087 nan 8.370 nan 0.000 0.430 175 V N 1.995 121.930 119.914 0.035 0.000 2.612 175 V HA 0.606 4.726 4.120 0.000 0.000 0.301 175 V C -1.067 175.052 176.094 0.042 0.000 1.059 175 V CA -0.481 61.850 62.300 0.052 0.000 0.886 175 V CB 1.331 33.205 31.823 0.085 0.000 1.007 175 V HN 0.563 nan 8.190 nan 0.000 0.426 176 I N 9.799 130.392 120.570 0.038 0.000 2.395 176 I HA 0.376 4.546 4.170 0.000 0.000 0.282 176 I C -1.227 174.908 176.117 0.031 0.000 1.107 176 I CA -1.805 59.513 61.300 0.030 0.000 1.210 176 I CB 1.766 39.781 38.000 0.024 0.000 1.456 176 I HN 0.520 nan 8.210 nan 0.000 0.504 177 P HA -0.234 nan 4.420 nan 0.000 0.218 177 P C 1.283 178.593 177.300 0.016 0.000 1.146 177 P CA 1.296 64.411 63.100 0.025 0.000 0.813 177 P CB 0.466 32.178 31.700 0.021 0.000 0.778 178 E N 0.857 121.066 120.200 0.015 0.000 2.118 178 E HA -0.201 4.149 4.350 0.000 0.000 0.195 178 E C 1.481 178.087 176.600 0.010 0.000 0.992 178 E CA 1.498 57.904 56.400 0.010 0.000 0.804 178 E CB -0.508 29.198 29.700 0.010 0.000 0.741 178 E HN 0.122 nan 8.360 nan 0.000 0.458 179 E N -0.627 119.582 120.200 0.015 0.000 2.603 179 E HA 0.226 4.576 4.350 0.000 0.000 0.211 179 E C -0.597 176.018 176.600 0.024 0.000 0.995 179 E CA -0.004 56.406 56.400 0.016 0.000 0.990 179 E CB 0.302 30.013 29.700 0.018 0.000 1.036 179 E HN 0.179 nan 8.360 nan 0.000 0.475 180 N N 0.510 119.225 118.700 0.027 0.000 2.747 180 N HA -0.184 4.556 4.740 0.000 0.000 0.249 180 N C -0.972 174.574 175.510 0.061 0.000 1.107 180 N CA 0.418 53.493 53.050 0.040 0.000 0.707 180 N CB -0.834 37.670 38.487 0.029 0.000 1.054 180 N HN 0.134 nan 8.380 nan 0.000 0.555 181 L N 0.519 121.772 121.223 0.051 0.000 2.399 181 L HA 0.606 4.946 4.340 0.000 0.000 0.266 181 L C 0.287 177.190 176.870 0.055 0.000 1.114 181 L CA -0.323 54.546 54.840 0.049 0.000 0.804 181 L CB 1.075 43.153 42.059 0.032 0.000 1.146 181 L HN 0.218 nan 8.230 nan 0.000 0.451 182 L N 2.755 124.004 121.223 0.043 0.000 2.505 182 L HA 0.558 4.898 4.340 0.000 0.000 0.266 182 L C -1.599 175.266 176.870 -0.007 0.000 0.954 182 L CA -0.258 54.601 54.840 0.031 0.000 0.852 182 L CB 1.768 43.855 42.059 0.047 0.000 1.282 182 L HN 0.298 nan 8.230 nan 0.000 0.403 183 L N 5.750 126.961 121.223 -0.021 0.000 2.305 183 L HA 0.764 5.104 4.340 0.000 0.000 0.284 183 L C -0.332 176.500 176.870 -0.063 0.000 1.013 183 L CA -0.395 54.422 54.840 -0.038 0.000 0.819 183 L CB 1.851 43.892 42.059 -0.029 0.000 1.227 183 L HN 0.475 nan 8.230 nan 0.000 0.417 184 V N 0.102 119.972 119.914 -0.073 0.000 3.019 184 V HA 0.599 4.719 4.120 0.000 0.000 0.317 184 V C 0.513 176.564 176.094 -0.072 0.000 1.094 184 V CA -1.163 61.085 62.300 -0.088 0.000 1.000 184 V CB 1.671 33.429 31.823 -0.107 0.000 1.060 184 V HN 0.472 nan 8.190 nan 0.000 0.443 185 K N 2.296 122.654 120.400 -0.070 0.000 2.620 185 K HA 0.221 4.541 4.320 0.000 0.000 0.234 185 K C 0.969 177.535 176.600 -0.057 0.000 1.194 185 K CA 1.139 57.390 56.287 -0.059 0.000 1.186 185 K CB -0.984 31.484 32.500 -0.053 0.000 1.270 185 K HN 1.350 nan 8.250 nan 0.000 0.235 186 G N 1.188 109.953 108.800 -0.058 0.000 2.995 186 G HA2 -0.151 3.809 3.960 0.000 0.000 0.625 186 G HA3 -0.151 3.809 3.960 0.000 0.000 0.625 186 G C -0.318 174.552 174.900 -0.050 0.000 1.472 186 G CA 0.135 45.203 45.100 -0.053 0.000 0.998 186 G HN 1.069 nan 8.290 nan 0.000 0.556 187 A N -2.492 120.301 122.820 -0.046 0.000 1.726 187 A HA 0.269 4.589 4.320 0.000 0.000 0.224 187 A C 0.124 177.679 177.584 -0.048 0.000 1.317 187 A CA 0.925 52.936 52.037 -0.043 0.000 0.685 187 A CB -1.424 17.553 19.000 -0.037 0.000 1.175 187 A HN 2.302 nan 8.150 nan 0.000 0.230 188 V N 5.591 125.475 119.914 -0.050 0.000 2.623 188 V HA 0.630 4.750 4.120 0.000 0.000 0.304 188 V C -1.669 174.392 176.094 -0.055 0.000 1.054 188 V CA -0.816 61.451 62.300 -0.055 0.000 0.882 188 V CB 2.262 34.050 31.823 -0.059 0.000 1.002 188 V HN 0.898 nan 8.190 nan 0.000 0.424 189 P HA 0.209 nan 4.420 nan 0.000 0.269 189 P C 0.241 177.503 177.300 -0.064 0.000 1.205 189 P CA 1.207 64.269 63.100 -0.063 0.000 0.780 189 P CB 0.498 32.159 31.700 -0.065 0.000 0.858 190 G N 1.391 110.151 108.800 -0.067 0.000 2.712 190 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 190 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 190 G C -3.062 171.805 174.900 -0.055 0.000 1.321 190 G CA -0.623 44.438 45.100 -0.064 0.000 0.813 190 G HN 0.644 nan 8.290 nan 0.000 0.599 191 P HA 0.237 nan 4.420 nan 0.000 0.278 191 P C 0.120 177.396 177.300 -0.039 0.000 1.266 191 P CA -0.663 62.412 63.100 -0.042 0.000 0.807 191 P CB 0.730 32.407 31.700 -0.039 0.000 1.094 192 N N -0.679 118.002 118.700 -0.032 0.000 2.441 192 N HA 0.264 5.004 4.740 0.000 0.000 0.251 192 N C 1.111 176.605 175.510 -0.027 0.000 1.242 192 N CA 0.622 53.656 53.050 -0.028 0.000 0.898 192 N CB -0.196 38.279 38.487 -0.020 0.000 1.100 192 N HN 0.778 nan 8.380 nan 0.000 0.443 193 G N 0.046 108.830 108.800 -0.026 0.000 2.143 193 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 193 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 193 G C 0.298 175.173 174.900 -0.041 0.000 0.981 193 G CA -0.087 44.999 45.100 -0.024 0.000 0.665 193 G HN 0.853 nan 8.290 nan 0.000 0.528 194 G N -0.806 107.960 108.800 -0.057 0.000 2.434 194 G HA2 0.726 4.686 3.960 0.000 0.000 0.330 194 G HA3 0.726 4.686 3.960 0.000 0.000 0.330 194 G C -0.093 174.738 174.900 -0.114 0.000 1.155 194 G CA -0.341 44.715 45.100 -0.074 0.000 0.917 194 G HN 1.088 nan 8.290 nan 0.000 0.493 195 L N 1.713 122.858 121.223 -0.130 0.000 2.397 195 L HA 0.667 5.007 4.340 0.000 0.000 0.271 195 L C 0.125 176.904 176.870 -0.152 0.000 1.148 195 L CA -0.286 54.439 54.840 -0.192 0.000 0.825 195 L CB 1.411 43.366 42.059 -0.173 0.000 1.117 195 L HN 0.653 nan 8.230 nan 0.000 0.456 196 V N 4.706 124.516 119.914 -0.174 0.000 2.932 196 V HA 0.583 4.703 4.120 0.000 0.000 0.307 196 V C -0.729 175.307 176.094 -0.096 0.000 1.147 196 V CA -0.708 61.524 62.300 -0.112 0.000 0.951 196 V CB 1.559 33.327 31.823 -0.092 0.000 1.031 196 V HN 1.017 nan 8.190 nan 0.000 0.426 197 I N 3.046 123.584 120.570 -0.054 0.000 2.460 197 I HA 0.897 5.067 4.170 0.000 0.000 0.298 197 I C -1.146 174.970 176.117 -0.002 0.000 0.989 197 I CA -0.859 60.434 61.300 -0.011 0.000 1.173 197 I CB 2.193 40.199 38.000 0.010 0.000 1.338 197 I HN 0.493 nan 8.210 nan 0.000 0.456 198 V N 6.760 126.699 119.914 0.042 0.000 2.326 198 V HA 0.523 4.643 4.120 0.000 0.000 0.281 198 V C 0.184 176.350 176.094 0.120 0.000 1.015 198 V CA -0.477 61.835 62.300 0.019 0.000 0.823 198 V CB 0.974 32.782 31.823 -0.024 0.000 1.009 198 V HN 0.817 nan 8.190 nan 0.000 0.436 199 R N 2.377 122.906 120.500 0.049 0.000 2.797 199 R HA 0.553 4.893 4.340 0.000 0.000 0.251 199 R C -0.132 176.207 176.300 0.066 0.000 1.107 199 R CA -0.892 55.255 56.100 0.077 0.000 1.084 199 R CB 1.259 31.569 30.300 0.017 0.000 1.205 199 R HN 0.771 nan 8.270 nan 0.000 0.515 200 E N 1.023 121.272 120.200 0.082 0.000 2.331 200 E HA 0.035 4.385 4.350 0.000 0.000 0.272 200 E C -0.444 176.160 176.600 0.006 0.000 1.036 200 E CA -0.288 56.156 56.400 0.073 0.000 0.864 200 E CB 1.272 31.015 29.700 0.072 0.000 1.035 200 E HN 0.460 nan 8.360 nan 0.000 0.408 201 T N 1.853 116.400 114.554 -0.012 0.000 2.795 201 T HA 0.092 4.442 4.350 0.000 0.000 0.314 201 T C -0.366 174.330 174.700 -0.008 0.000 1.069 201 T CA -0.156 61.933 62.100 -0.019 0.000 1.071 201 T CB 0.205 69.057 68.868 -0.026 0.000 0.988 201 T HN 0.338 nan 8.240 nan 0.000 0.543 202 K N 2.452 122.847 120.400 -0.008 0.000 2.293 202 K HA 0.459 4.779 4.320 0.000 0.000 0.267 202 K C 0.325 176.924 176.600 -0.003 0.000 1.010 202 K CA -0.514 55.771 56.287 -0.003 0.000 0.875 202 K CB 1.369 33.868 32.500 -0.002 0.000 1.106 202 K HN 0.655 nan 8.250 nan 0.000 0.450 203 K N 1.001 121.400 120.400 -0.000 0.000 1.264 203 K HA 0.122 4.442 4.320 0.000 0.000 0.080 203 K C 0.220 176.821 176.600 0.002 0.000 2.346 203 K CA 0.782 57.069 56.287 -0.000 0.000 1.000 203 K CB -0.720 31.778 32.500 -0.003 0.000 2.597 203 K HN 0.319 nan 8.250 nan 0.000 0.336 204 A N 0.609 123.431 122.820 0.003 0.000 1.865 204 A HA 0.876 5.196 4.320 0.000 0.000 0.204 204 A C 0.605 178.193 177.584 0.008 0.000 1.791 204 A CA 0.903 52.943 52.037 0.006 0.000 1.067 204 A CB 0.537 19.540 19.000 0.006 0.000 1.069 204 A HN 1.053 nan 8.150 nan 0.000 0.556 205 A N 0.000 122.825 122.820 0.008 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486