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 2qyi_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 3.704 123.631 119.914 0.021 0.000 2.483 17 V HA 0.715 4.794 4.120 -0.068 0.000 0.295 17 V C 1.038 177.141 176.094 0.016 0.000 1.035 17 V CA 0.524 62.830 62.300 0.010 0.000 0.896 17 V CB 1.527 33.359 31.823 0.015 0.000 0.986 17 V HN 1.152 nan 8.190 nan 0.000 0.447 18 G N 3.566 112.368 108.800 0.003 0.000 2.176 18 G HA2 -0.148 3.771 3.960 -0.068 0.000 0.252 18 G HA3 -0.148 3.771 3.960 -0.068 0.000 0.252 18 G C 0.454 175.372 174.900 0.029 0.000 1.024 18 G CA 0.347 45.446 45.100 -0.001 0.000 0.755 18 G HN 1.302 nan 8.290 nan 0.000 0.507 19 G N -0.783 108.041 108.800 0.039 0.000 2.736 19 G HA2 0.908 4.827 3.960 -0.068 0.000 0.229 19 G HA3 0.908 4.827 3.960 -0.068 0.000 0.229 19 G C -0.383 174.606 174.900 0.149 0.000 1.380 19 G CA -0.358 44.792 45.100 0.083 0.000 1.040 19 G HN 1.347 nan 8.290 nan 0.000 0.568 20 Y N -3.184 117.096 120.300 -0.033 0.000 2.615 20 Y HA 0.672 5.179 4.550 -0.071 0.000 0.341 20 Y C -0.253 175.620 175.900 -0.045 0.000 1.089 20 Y CA -1.468 56.612 58.100 -0.033 0.000 1.049 20 Y CB 0.521 38.965 38.460 -0.028 0.000 1.296 20 Y HN 0.412 nan 8.280 nan 0.000 0.470 21 T N 1.916 116.486 114.554 0.026 0.000 2.769 21 T HA 0.094 4.403 4.350 -0.068 0.000 0.293 21 T C 0.907 175.554 174.700 -0.087 0.000 0.931 21 T CA -0.170 61.890 62.100 -0.067 0.000 1.139 21 T CB 0.039 68.915 68.868 0.014 0.000 0.881 21 T HN 0.902 nan 8.240 nan 0.000 0.532 22 c N 2.764 121.201 118.600 -0.272 0.000 2.386 22 c HA 0.310 4.840 4.570 -0.068 0.000 0.279 22 c C 1.691 175.764 174.090 -0.028 0.000 1.208 22 c CA 0.626 56.825 56.329 -0.215 0.000 1.747 22 c CB -1.532 40.809 42.510 -0.280 0.000 2.046 22 c HN 1.203 nan 8.230 nan 0.000 0.453 23 G N -1.080 107.693 108.800 -0.045 0.000 2.801 23 G HA2 0.485 4.405 3.960 -0.068 0.000 0.648 23 G HA3 0.485 4.405 3.960 -0.068 0.000 0.648 23 G C -0.542 174.345 174.900 -0.021 0.000 1.415 23 G CA -0.420 44.676 45.100 -0.006 0.000 0.887 23 G HN 1.083 nan 8.290 nan 0.000 0.627 24 A N 2.737 125.556 122.820 -0.001 0.000 2.592 24 A HA 0.372 4.651 4.320 -0.068 0.000 0.250 24 A C 1.524 179.107 177.584 -0.003 0.000 1.017 24 A CA 1.272 53.313 52.037 0.008 0.000 0.794 24 A CB -0.228 18.785 19.000 0.021 0.000 0.917 24 A HN 2.019 nan 8.150 nan 0.000 0.515 25 N N 1.162 119.857 118.700 -0.008 0.000 2.708 25 N HA -0.214 4.486 4.740 -0.068 0.000 0.249 25 N C 0.825 176.310 175.510 -0.040 0.000 1.097 25 N CA 1.540 54.578 53.050 -0.020 0.000 0.710 25 N CB -1.857 36.633 38.487 0.005 0.000 1.032 25 N HN 1.093 nan 8.380 nan 0.000 0.551 26 T N -4.138 110.379 114.554 -0.062 0.000 3.100 26 T HA 0.217 4.527 4.350 -0.068 0.000 0.253 26 T C 0.892 175.530 174.700 -0.104 0.000 1.118 26 T CA 0.344 62.413 62.100 -0.051 0.000 1.058 26 T CB 0.443 69.294 68.868 -0.028 0.000 0.953 26 T HN 0.060 nan 8.240 nan 0.000 0.515 27 V N 3.380 123.170 119.914 -0.207 0.000 2.361 27 V HA 0.279 4.358 4.120 -0.068 0.000 0.252 27 V C -1.486 174.318 176.094 -0.484 0.000 0.986 27 V CA -1.732 60.298 62.300 -0.450 0.000 1.033 27 V CB 0.909 32.415 31.823 -0.527 0.000 1.282 27 V HN 0.160 nan 8.190 nan 0.000 0.514 28 P HA -0.218 nan 4.420 nan 0.000 0.218 28 P C 1.147 178.418 177.300 -0.049 0.000 1.146 28 P CA 1.777 64.824 63.100 -0.088 0.000 0.820 28 P CB 0.053 31.768 31.700 0.025 0.000 0.778 29 Y N -1.254 119.064 120.300 0.031 0.000 2.511 29 Y HA 0.368 4.881 4.550 -0.062 0.000 0.279 29 Y C 1.252 177.182 175.900 0.050 0.000 1.157 29 Y CA -0.980 57.145 58.100 0.041 0.000 1.300 29 Y CB -1.328 37.151 38.460 0.033 0.000 1.052 29 Y HN -0.127 nan 8.280 nan 0.000 0.529 30 Q N 2.886 122.519 119.800 -0.279 0.000 2.293 30 Q HA 0.409 4.708 4.340 -0.068 0.000 0.263 30 Q C -0.450 175.618 176.000 0.113 0.000 1.002 30 Q CA -0.458 55.289 55.803 -0.093 0.000 0.910 30 Q CB 1.070 29.634 28.738 -0.291 0.000 1.185 30 Q HN 0.362 nan 8.270 nan 0.000 0.401 31 V N 0.889 120.916 119.914 0.189 0.000 3.019 31 V HA 0.840 4.919 4.120 -0.068 0.000 0.317 31 V C -0.631 175.599 176.094 0.227 0.000 1.094 31 V CA -0.835 61.575 62.300 0.184 0.000 1.000 31 V CB 2.112 33.995 31.823 0.100 0.000 1.060 31 V HN 0.678 nan 8.190 nan 0.000 0.443 32 S N 2.374 118.095 115.700 0.035 0.000 2.596 32 S HA 0.623 5.053 4.470 -0.068 0.000 0.318 32 S C -0.638 173.843 174.600 -0.199 0.000 1.097 32 S CA -0.708 57.432 58.200 -0.100 0.000 1.080 32 S CB 0.383 63.258 63.200 -0.542 0.000 0.991 32 S HN 0.770 nan 8.310 nan 0.000 0.471 33 L N 5.478 126.513 121.223 -0.313 0.000 2.361 33 L HA 0.365 4.665 4.340 -0.068 0.000 0.278 33 L C 0.842 177.367 176.870 -0.575 0.000 1.113 33 L CA -0.353 54.177 54.840 -0.516 0.000 0.849 33 L CB 0.261 41.796 42.059 -0.873 0.000 1.155 33 L HN 0.647 nan 8.230 nan 0.000 0.452 38 G N 1.155 109.767 108.800 -0.312 0.000 2.234 38 G HA2 -0.185 3.735 3.960 -0.068 0.000 0.235 38 G HA3 -0.185 3.735 3.960 -0.068 0.000 0.235 38 G C -0.208 174.699 174.900 0.012 0.000 0.997 38 G CA 0.829 45.857 45.100 -0.121 0.000 0.623 38 G HN 1.865 nan 8.290 nan 0.000 0.514 39 Y N -2.394 117.885 120.300 -0.034 0.000 2.702 39 Y HA 0.700 5.209 4.550 -0.068 0.000 0.336 39 Y C -0.413 175.497 175.900 0.016 0.000 1.203 39 Y CA -1.365 56.718 58.100 -0.029 0.000 1.072 39 Y CB 0.071 38.512 38.460 -0.032 0.000 1.327 39 Y HN 0.500 nan 8.280 nan 0.000 0.456 40 H N 2.016 121.139 119.070 0.089 0.000 2.886 40 H HA 0.315 4.830 4.556 -0.069 0.000 0.329 40 H C -0.102 175.340 175.328 0.190 0.000 1.044 40 H CA 0.361 56.384 56.048 -0.042 0.000 1.456 40 H CB 0.571 30.212 29.762 -0.202 0.000 1.464 40 H HN 0.676 nan 8.280 nan 0.000 0.573 41 F N 0.884 120.403 119.950 -0.718 0.000 2.876 41 F HA 0.439 4.926 4.527 -0.067 0.000 0.344 41 F C -0.529 174.987 175.800 -0.472 0.000 1.029 41 F CA -0.680 57.043 58.000 -0.463 0.000 1.154 41 F CB 0.041 38.907 39.000 -0.223 0.000 1.040 41 F HN 0.487 nan 8.300 nan 0.000 0.576 42 c N 0.468 118.369 118.600 -1.165 0.000 3.321 42 c HA 0.789 5.318 4.570 -0.068 0.000 0.329 42 c C 0.619 174.597 174.090 -0.186 0.000 1.394 42 c CA -0.542 55.463 56.329 -0.539 0.000 1.291 42 c CB 1.181 43.380 42.510 -0.519 0.000 1.606 42 c HN 0.681 nan 8.230 nan 0.000 0.463 43 G N -0.369 108.466 108.800 0.057 0.000 2.552 43 G HA2 0.814 4.733 3.960 -0.068 0.000 0.318 43 G HA3 0.814 4.733 3.960 -0.068 0.000 0.318 43 G C -0.357 174.582 174.900 0.066 0.000 1.240 43 G CA 0.171 45.385 45.100 0.190 0.000 1.002 43 G HN 1.411 nan 8.290 nan 0.000 0.493 44 G N -1.805 107.064 108.800 0.116 0.000 2.608 44 G HA2 0.549 4.469 3.960 -0.068 0.000 0.291 44 G HA3 0.549 4.469 3.960 -0.068 0.000 0.291 44 G C -1.420 173.566 174.900 0.144 0.000 1.425 44 G CA -0.280 44.876 45.100 0.093 0.000 0.787 44 G HN 0.872 nan 8.290 nan 0.000 0.484 45 S N -0.859 114.931 115.700 0.149 0.000 2.547 45 S HA 0.546 4.975 4.470 -0.068 0.000 0.281 45 S C -1.129 173.573 174.600 0.171 0.000 1.118 45 S CA -0.484 57.835 58.200 0.197 0.000 0.947 45 S CB 1.797 65.107 63.200 0.182 0.000 1.053 45 S HN 0.736 nan 8.310 nan 0.000 0.482 46 L N 4.615 125.954 121.223 0.194 0.000 2.281 46 L HA 0.533 4.832 4.340 -0.068 0.000 0.285 46 L C 0.467 177.418 176.870 0.135 0.000 1.074 46 L CA 0.109 55.045 54.840 0.160 0.000 0.817 46 L CB 0.360 42.511 42.059 0.154 0.000 1.168 46 L HN 0.821 nan 8.230 nan 0.000 0.434 47 I N 1.807 122.454 120.570 0.128 0.000 4.139 47 I HA 0.387 4.516 4.170 -0.068 0.000 0.335 47 I C -0.067 176.106 176.117 0.092 0.000 1.327 47 I CA -0.247 61.105 61.300 0.088 0.000 1.112 47 I CB -0.147 37.893 38.000 0.067 0.000 1.058 47 I HN 0.683 nan 8.210 nan 0.000 0.396 48 N N 0.574 119.352 118.700 0.129 0.000 4.104 48 N HA -0.072 4.627 4.740 -0.068 0.000 0.214 48 N C 0.282 175.869 175.510 0.128 0.000 1.270 48 N CA 0.256 53.380 53.050 0.124 0.000 0.894 48 N CB 0.929 39.498 38.487 0.137 0.000 1.495 48 N HN -0.024 nan 8.380 nan 0.000 0.506 49 S N 0.495 116.252 115.700 0.095 0.000 2.448 49 S HA -0.275 4.154 4.470 -0.068 0.000 0.247 49 S C 0.876 175.503 174.600 0.045 0.000 1.033 49 S CA 1.675 59.915 58.200 0.067 0.000 1.003 49 S CB -0.435 62.796 63.200 0.051 0.000 0.786 49 S HN 0.699 nan 8.310 nan 0.000 0.495 50 Q N -1.654 118.186 119.800 0.066 0.000 2.140 50 Q HA 0.285 4.584 4.340 -0.068 0.000 0.227 50 Q C -1.127 174.731 176.000 -0.237 0.000 0.798 50 Q CA -0.251 55.504 55.803 -0.080 0.000 0.987 50 Q CB 0.680 29.350 28.738 -0.114 0.000 1.161 50 Q HN 0.646 nan 8.270 nan 0.000 0.480 51 W N 0.799 122.099 121.300 0.000 0.000 2.683 51 W HA 0.526 5.146 4.660 -0.066 0.000 0.329 51 W C -0.812 175.713 176.519 0.010 0.000 1.037 51 W CA -0.600 56.741 57.345 -0.007 0.000 1.232 51 W CB 1.557 30.998 29.460 -0.031 0.000 1.390 51 W HN -0.323 nan 8.180 nan 0.000 0.465 52 V N 4.395 124.453 119.914 0.239 0.000 2.495 52 V HA 0.477 4.556 4.120 -0.068 0.000 0.298 52 V C -0.742 175.469 176.094 0.195 0.000 1.031 52 V CA -1.158 61.246 62.300 0.172 0.000 0.871 52 V CB 1.693 33.572 31.823 0.093 0.000 0.988 52 V HN 0.299 nan 8.190 nan 0.000 0.432 53 V N 4.872 124.884 119.914 0.163 0.000 2.370 53 V HA 0.791 4.870 4.120 -0.068 0.000 0.283 53 V C 0.013 176.179 176.094 0.118 0.000 1.023 53 V CA 0.608 62.999 62.300 0.151 0.000 0.857 53 V CB 1.542 33.447 31.823 0.137 0.000 0.985 53 V HN 1.009 nan 8.190 nan 0.000 0.443 54 S N 5.039 120.797 115.700 0.098 0.000 3.255 54 S HA 0.932 5.361 4.470 -0.068 0.000 0.305 54 S C -0.086 174.521 174.600 0.012 0.000 1.067 54 S CA 0.018 58.247 58.200 0.048 0.000 0.966 54 S CB 1.650 64.856 63.200 0.011 0.000 1.366 54 S HN 1.438 nan 8.310 nan 0.000 0.717 55 A N 0.109 122.884 122.820 -0.075 0.000 2.294 55 A HA 0.810 5.089 4.320 -0.068 0.000 0.330 55 A C 1.044 178.483 177.584 -0.241 0.000 1.133 55 A CA 0.085 52.025 52.037 -0.163 0.000 0.836 55 A CB 0.567 19.406 19.000 -0.268 0.000 1.190 55 A HN 1.190 nan 8.150 nan 0.000 0.492 56 A N 0.444 123.060 122.820 -0.339 0.000 1.873 56 A HA -0.125 4.155 4.320 -0.068 0.000 0.215 56 A C 1.753 179.090 177.584 -0.412 0.000 1.186 56 A CA 1.741 53.440 52.037 -0.564 0.000 0.616 56 A CB -1.168 17.009 19.000 -1.371 0.000 0.823 56 A HN 1.102 nan 8.150 nan 0.000 0.442 57 H N -1.895 117.044 119.070 -0.217 0.000 2.560 57 H HA -0.045 4.469 4.556 -0.069 0.000 0.283 57 H C 1.164 176.561 175.328 0.114 0.000 1.028 57 H CA 1.247 57.330 56.048 0.057 0.000 1.221 57 H CB -0.630 29.223 29.762 0.153 0.000 1.363 57 H HN 0.386 nan 8.280 nan 0.000 0.594 58 c N 1.041 119.517 118.600 -0.206 0.000 2.673 58 c HA 0.112 4.642 4.570 -0.068 0.000 0.274 58 c C 0.771 174.982 174.090 0.202 0.000 1.276 58 c CA -0.677 55.675 56.329 0.037 0.000 1.701 58 c CB -2.248 40.219 42.510 -0.071 0.000 1.836 58 c HN 0.565 nan 8.230 nan 0.000 0.596 59 Y N 2.905 123.214 120.300 0.016 0.000 2.526 59 Y HA 0.266 4.776 4.550 -0.068 0.000 0.330 59 Y C 0.515 176.415 175.900 0.001 0.000 1.156 59 Y CA 1.036 59.150 58.100 0.023 0.000 1.419 59 Y CB 0.090 38.547 38.460 -0.004 0.000 1.250 59 Y HN 0.255 nan 8.280 nan 0.000 0.540 60 K N 2.949 122.834 120.400 -0.858 0.000 2.430 60 K HA 0.377 4.656 4.320 -0.068 0.000 0.268 60 K C -1.338 174.731 176.600 -0.885 0.000 1.043 60 K CA -1.197 54.599 56.287 -0.819 0.000 0.899 60 K CB 2.009 34.139 32.500 -0.616 0.000 1.472 60 K HN 0.526 nan 8.250 nan 0.000 0.451 61 S N -0.763 114.621 115.700 -0.527 0.000 2.525 61 S HA 0.492 4.922 4.470 -0.068 0.000 0.290 61 S C 0.518 174.988 174.600 -0.216 0.000 1.152 61 S CA 0.579 58.595 58.200 -0.306 0.000 1.072 61 S CB 0.854 63.938 63.200 -0.193 0.000 1.027 61 S HN 0.846 nan 8.310 nan 0.000 0.500 62 G N 3.780 112.501 108.800 -0.133 0.000 2.249 62 G HA2 -0.217 3.703 3.960 -0.068 0.000 0.273 62 G HA3 -0.217 3.703 3.960 -0.068 0.000 0.273 62 G C 0.108 174.945 174.900 -0.104 0.000 1.036 62 G CA 0.371 45.409 45.100 -0.103 0.000 0.824 62 G HN 0.827 nan 8.290 nan 0.000 0.504 63 I N -0.149 120.370 120.570 -0.085 0.000 2.752 63 I HA 0.123 4.253 4.170 -0.068 0.000 0.287 63 I C 0.879 176.974 176.117 -0.037 0.000 1.188 63 I CA 0.454 61.741 61.300 -0.022 0.000 1.427 63 I CB 1.024 39.062 38.000 0.063 0.000 1.365 63 I HN 0.340 nan 8.210 nan 0.000 0.585 64 Q N 5.906 125.675 119.800 -0.052 0.000 2.333 64 Q HA 0.402 4.701 4.340 -0.068 0.000 0.265 64 Q C -1.537 174.383 176.000 -0.134 0.000 0.989 64 Q CA -0.701 55.045 55.803 -0.095 0.000 0.842 64 Q CB 1.835 30.491 28.738 -0.137 0.000 1.262 64 Q HN 0.504 nan 8.270 nan 0.000 0.451 65 V N 5.568 125.422 119.914 -0.100 0.000 2.432 65 V HA 0.349 4.428 4.120 -0.068 0.000 0.271 65 V C -0.034 175.995 176.094 -0.108 0.000 1.046 65 V CA -0.421 61.819 62.300 -0.099 0.000 0.945 65 V CB 0.882 32.678 31.823 -0.045 0.000 0.992 65 V HN 0.690 nan 8.190 nan 0.000 0.471 66 R N 5.733 126.124 120.500 -0.182 0.000 2.239 66 R HA 0.546 4.845 4.340 -0.068 0.000 0.332 66 R C -1.006 175.305 176.300 0.019 0.000 0.988 66 R CA -0.568 55.436 56.100 -0.161 0.000 0.859 66 R CB 1.024 31.017 30.300 -0.511 0.000 1.148 66 R HN 0.445 nan 8.270 nan 0.000 0.482 70 E N -0.043 120.256 120.200 0.166 0.000 2.312 70 E HA 0.536 4.845 4.350 -0.068 0.000 0.259 70 E C 0.163 176.933 176.600 0.282 0.000 1.122 70 E CA -0.241 56.279 56.400 0.200 0.000 0.922 70 E CB 2.421 32.199 29.700 0.129 0.000 1.109 70 E HN 0.199 nan 8.360 nan 0.000 0.442 71 D N -0.739 119.833 120.400 0.286 0.000 2.573 71 D HA -0.080 4.519 4.640 -0.068 0.000 0.118 71 D C -0.464 176.048 176.300 0.354 0.000 1.480 71 D CA -0.277 53.895 54.000 0.287 0.000 1.470 71 D CB -0.038 40.840 40.800 0.130 0.000 2.083 71 D HN 0.228 nan 8.370 nan 0.000 0.220 72 N N 1.364 120.173 118.700 0.181 0.000 2.402 72 N HA 0.122 4.822 4.740 -0.068 0.000 0.252 72 N C 1.202 176.734 175.510 0.038 0.000 1.118 72 N CA -0.058 53.067 53.050 0.125 0.000 0.945 72 N CB 0.511 39.046 38.487 0.080 0.000 1.147 72 N HN 0.511 nan 8.380 nan 0.000 0.495 73 I N 0.303 120.819 120.570 -0.091 0.000 3.111 73 I HA 0.046 4.176 4.170 -0.068 0.000 0.272 73 I C 0.447 176.490 176.117 -0.124 0.000 1.268 73 I CA 0.499 61.637 61.300 -0.270 0.000 1.467 73 I CB -0.067 37.513 38.000 -0.699 0.000 1.087 73 I HN 0.175 nan 8.210 nan 0.000 0.467 74 N N 0.886 119.559 118.700 -0.045 0.000 2.236 74 N HA 0.242 4.941 4.740 -0.068 0.000 0.196 74 N C -0.101 175.422 175.510 0.021 0.000 1.114 74 N CA 0.329 53.376 53.050 -0.005 0.000 0.859 74 N CB 1.611 40.103 38.487 0.009 0.000 0.982 74 N HN 0.206 nan 8.380 nan 0.000 0.493 75 V N 0.821 120.753 119.914 0.029 0.000 2.876 75 V HA 0.375 4.454 4.120 -0.068 0.000 0.312 75 V C -0.084 176.036 176.094 0.044 0.000 1.085 75 V CA -0.949 61.372 62.300 0.036 0.000 0.945 75 V CB 2.880 34.722 31.823 0.032 0.000 1.017 75 V HN -0.309 nan 8.190 nan 0.000 0.428 76 V N 2.949 122.884 119.914 0.035 0.000 2.406 76 V HA 0.318 4.398 4.120 -0.068 0.000 0.272 76 V C 0.672 176.773 176.094 0.011 0.000 1.043 76 V CA 0.060 62.373 62.300 0.021 0.000 0.915 76 V CB 1.084 32.902 31.823 -0.009 0.000 0.988 76 V HN 1.054 nan 8.190 nan 0.000 0.466 77 E N 3.012 123.220 120.200 0.013 0.000 2.511 77 E HA 0.325 4.634 4.350 -0.068 0.000 0.209 77 E C 1.472 178.071 176.600 -0.001 0.000 0.986 77 E CA 0.619 57.025 56.400 0.011 0.000 0.974 77 E CB 1.031 30.747 29.700 0.026 0.000 1.030 77 E HN 1.056 nan 8.360 nan 0.000 0.490 78 G N 1.395 110.185 108.800 -0.017 0.000 2.231 78 G HA2 -0.198 3.721 3.960 -0.068 0.000 0.206 78 G HA3 -0.198 3.721 3.960 -0.068 0.000 0.206 78 G C 0.732 175.616 174.900 -0.025 0.000 0.996 78 G CA -0.000 45.083 45.100 -0.028 0.000 0.645 78 G HN 0.152 nan 8.290 nan 0.000 0.498 79 N N 0.708 119.404 118.700 -0.007 0.000 2.205 79 N HA 0.173 4.872 4.740 -0.068 0.000 0.201 79 N C 0.494 176.011 175.510 0.012 0.000 1.128 79 N CA 0.258 53.310 53.050 0.003 0.000 0.867 79 N CB 0.575 39.074 38.487 0.020 0.000 0.996 79 N HN 0.526 nan 8.380 nan 0.000 0.503 80 E N 1.150 121.351 120.200 0.002 0.000 2.447 80 E HA 0.077 4.386 4.350 -0.068 0.000 0.259 80 E C -0.033 176.564 176.600 -0.004 0.000 1.196 80 E CA 0.686 57.111 56.400 0.041 0.000 0.995 80 E CB 0.485 30.192 29.700 0.012 0.000 0.974 80 E HN 0.034 nan 8.360 nan 0.000 0.465 81 Q N 0.862 120.735 119.800 0.121 0.000 2.759 81 Q HA 0.205 4.505 4.340 -0.068 0.000 0.225 81 Q C -1.443 174.758 176.000 0.335 0.000 0.823 81 Q CA -0.328 55.541 55.803 0.109 0.000 0.828 81 Q CB 0.610 29.395 28.738 0.078 0.000 1.425 81 Q HN 0.315 nan 8.270 nan 0.000 0.449 82 F N 3.261 123.197 119.950 -0.024 0.000 2.411 82 F HA 0.506 4.992 4.527 -0.068 0.000 0.355 82 F C 0.338 176.120 175.800 -0.031 0.000 1.117 82 F CA -1.053 56.929 58.000 -0.031 0.000 1.139 82 F CB 0.484 39.464 39.000 -0.033 0.000 1.120 82 F HN 0.309 nan 8.300 nan 0.000 0.493 83 I N 2.440 123.090 120.570 0.134 0.000 2.500 83 I HA 0.187 4.317 4.170 -0.068 0.000 0.286 83 I C -0.173 175.947 176.117 0.004 0.000 1.063 83 I CA -0.457 60.874 61.300 0.051 0.000 1.062 83 I CB 1.773 39.786 38.000 0.021 0.000 1.223 83 I HN 0.335 nan 8.210 nan 0.000 0.435 84 S N 3.920 119.618 115.700 -0.003 0.000 2.568 84 S HA 0.400 4.829 4.470 -0.068 0.000 0.282 84 S C 0.480 175.051 174.600 -0.049 0.000 1.338 84 S CA -0.651 57.532 58.200 -0.028 0.000 1.045 84 S CB 1.041 64.228 63.200 -0.022 0.000 0.873 84 S HN 0.693 nan 8.310 nan 0.000 0.516 85 A N 2.037 124.826 122.820 -0.053 0.000 2.450 85 A HA 0.398 4.677 4.320 -0.068 0.000 0.255 85 A C 1.208 178.753 177.584 -0.065 0.000 1.096 85 A CA -0.288 51.710 52.037 -0.065 0.000 0.778 85 A CB 0.059 19.037 19.000 -0.037 0.000 1.031 85 A HN 0.909 nan 8.150 nan 0.000 0.494 86 S N 1.193 116.835 115.700 -0.098 0.000 2.492 86 S HA 0.247 4.677 4.470 -0.068 0.000 0.218 86 S C 0.427 174.990 174.600 -0.062 0.000 1.016 86 S CA 0.452 58.604 58.200 -0.081 0.000 0.916 86 S CB -0.054 63.083 63.200 -0.104 0.000 0.791 86 S HN 0.744 nan 8.310 nan 0.000 0.513 87 K N 0.681 121.036 120.400 -0.076 0.000 2.575 87 K HA 0.432 4.712 4.320 -0.068 0.000 0.255 87 K C -1.904 174.706 176.600 0.016 0.000 0.953 87 K CA -0.126 56.151 56.287 -0.017 0.000 0.840 87 K CB 1.856 34.340 32.500 -0.027 0.000 1.303 87 K HN -0.004 nan 8.250 nan 0.000 0.438 88 S N 4.697 120.472 115.700 0.125 0.000 2.577 88 S HA 0.445 4.875 4.470 -0.068 0.000 0.294 88 S C -0.382 174.319 174.600 0.168 0.000 1.161 88 S CA -0.604 57.722 58.200 0.210 0.000 1.143 88 S CB 0.029 63.470 63.200 0.402 0.000 0.991 88 S HN 0.467 nan 8.310 nan 0.000 0.475 89 I N 3.420 124.098 120.570 0.180 0.000 2.281 89 I HA 0.242 4.372 4.170 -0.068 0.000 0.293 89 I C 0.308 176.556 176.117 0.219 0.000 1.085 89 I CA -0.482 60.923 61.300 0.175 0.000 1.257 89 I CB 0.808 38.951 38.000 0.238 0.000 1.430 89 I HN 0.280 nan 8.210 nan 0.000 0.489 90 V N 6.850 126.778 119.914 0.023 0.000 2.834 90 V HA 0.156 4.235 4.120 -0.068 0.000 0.301 90 V C 0.503 176.613 176.094 0.026 0.000 1.066 90 V CA -0.314 61.969 62.300 -0.027 0.000 1.052 90 V CB 1.227 32.901 31.823 -0.249 0.000 1.021 90 V HN 0.625 nan 8.190 nan 0.000 0.480 91 H N 7.882 126.800 119.070 -0.254 0.000 3.001 91 H HA 0.137 4.653 4.556 -0.067 0.000 0.334 91 H C -1.631 173.553 175.328 -0.240 0.000 1.034 91 H CA -0.624 55.077 56.048 -0.577 0.000 1.420 91 H CB 1.650 30.926 29.762 -0.810 0.000 1.405 91 H HN 0.572 nan 8.280 nan 0.000 0.593 92 P HA -0.125 nan 4.420 nan 0.000 0.220 92 P C 1.096 178.445 177.300 0.082 0.000 1.148 92 P CA 1.006 64.022 63.100 -0.139 0.000 0.803 92 P CB 0.391 31.965 31.700 -0.211 0.000 0.782 93 S N -1.985 113.942 115.700 0.380 0.000 2.554 93 S HA 0.064 4.494 4.470 -0.068 0.000 0.226 93 S C 0.373 175.049 174.600 0.126 0.000 0.980 93 S CA -0.828 57.499 58.200 0.212 0.000 0.939 93 S CB -0.937 62.374 63.200 0.184 0.000 0.832 93 S HN -0.002 nan 8.310 nan 0.000 0.486 94 Y N 3.528 123.856 120.300 0.047 0.000 2.805 94 Y HA 0.259 4.768 4.550 -0.069 0.000 0.331 94 Y C -0.058 175.820 175.900 -0.037 0.000 1.241 94 Y CA -0.098 57.971 58.100 -0.051 0.000 1.546 94 Y CB 0.098 38.534 38.460 -0.039 0.000 1.248 94 Y HN 0.181 nan 8.280 nan 0.000 0.559 95 N N 3.889 122.245 118.700 -0.575 0.000 2.524 95 N HA 0.085 4.784 4.740 -0.068 0.000 0.261 95 N C 0.335 175.404 175.510 -0.735 0.000 0.998 95 N CA 0.286 52.980 53.050 -0.593 0.000 0.915 95 N CB 1.406 39.727 38.487 -0.277 0.000 1.187 95 N HN 0.775 nan 8.380 nan 0.000 0.507 96 S N 3.238 118.437 115.700 -0.836 0.000 2.419 96 S HA -0.091 4.339 4.470 -0.068 0.000 0.233 96 S C 1.168 175.607 174.600 -0.268 0.000 1.016 96 S CA 0.837 58.763 58.200 -0.457 0.000 0.974 96 S CB -0.036 63.017 63.200 -0.244 0.000 0.786 96 S HN 0.486 nan 8.310 nan 0.000 0.492 97 N N 1.724 120.272 118.700 -0.253 0.000 2.331 97 N HA 0.006 4.705 4.740 -0.068 0.000 0.180 97 N C 1.580 176.955 175.510 -0.225 0.000 1.019 97 N CA 1.682 54.613 53.050 -0.198 0.000 0.881 97 N CB -0.387 38.006 38.487 -0.156 0.000 0.972 97 N HN 0.835 nan 8.380 nan 0.000 0.435 98 T N -2.625 111.782 114.554 -0.245 0.000 3.044 98 T HA 0.279 4.588 4.350 -0.068 0.000 0.260 98 T C 0.603 175.116 174.700 -0.311 0.000 1.019 98 T CA -0.263 61.686 62.100 -0.251 0.000 0.921 98 T CB -0.024 68.741 68.868 -0.171 0.000 1.053 98 T HN 0.009 nan 8.240 nan 0.000 0.533 99 L N 0.091 121.134 121.223 -0.299 0.000 3.976 99 L HA -0.166 4.134 4.340 -0.068 0.000 0.418 99 L C 0.105 176.946 176.870 -0.049 0.000 1.177 99 L CA 0.345 55.041 54.840 -0.240 0.000 0.968 99 L CB -2.895 38.745 42.059 -0.698 0.000 1.933 99 L HN 0.340 nan 8.230 nan 0.000 0.976 100 N N 1.213 119.882 118.700 -0.051 0.000 2.479 100 N HA 0.395 5.095 4.740 -0.068 0.000 0.285 100 N C 0.508 176.066 175.510 0.079 0.000 1.075 100 N CA 0.098 53.161 53.050 0.022 0.000 0.967 100 N CB 0.477 38.943 38.487 -0.035 0.000 1.137 100 N HN 0.288 nan 8.380 nan 0.000 0.472 101 N N 0.529 119.272 118.700 0.071 0.000 2.738 101 N HA -0.215 4.484 4.740 -0.068 0.000 0.249 101 N C -1.517 173.952 175.510 -0.069 0.000 1.047 101 N CA 0.436 53.426 53.050 -0.100 0.000 0.707 101 N CB -0.923 37.350 38.487 -0.356 0.000 0.937 101 N HN 0.563 nan 8.380 nan 0.000 0.545 102 D N 1.103 121.528 120.400 0.041 0.000 2.608 102 D HA 0.319 4.919 4.640 -0.068 0.000 0.224 102 D C -0.439 175.777 176.300 -0.140 0.000 1.123 102 D CA 0.034 54.051 54.000 0.028 0.000 1.030 102 D CB -0.028 40.910 40.800 0.229 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 1.775 122.167 120.570 -0.295 0.000 2.619 103 I HA 0.429 4.559 4.170 -0.068 0.000 0.292 103 I C -1.592 174.473 176.117 -0.087 0.000 1.100 103 I CA -0.916 60.249 61.300 -0.224 0.000 1.043 103 I CB 1.718 39.447 38.000 -0.451 0.000 1.239 103 I HN 0.084 nan 8.210 nan 0.000 0.420 104 M N 7.584 127.228 119.600 0.074 0.000 2.572 104 M HA 0.570 5.010 4.480 -0.068 0.000 0.299 104 M C -2.192 174.280 176.300 0.288 0.000 1.205 104 M CA -0.718 54.696 55.300 0.189 0.000 0.876 104 M CB 2.312 34.958 32.600 0.077 0.000 1.728 104 M HN 0.551 nan 8.290 nan 0.000 0.458 105 L N 4.838 126.263 121.223 0.337 0.000 2.349 105 L HA 0.593 4.892 4.340 -0.068 0.000 0.278 105 L C -1.288 175.799 176.870 0.363 0.000 0.996 105 L CA -0.539 54.492 54.840 0.318 0.000 0.825 105 L CB 1.962 44.096 42.059 0.125 0.000 1.243 105 L HN 0.678 nan 8.230 nan 0.000 0.412 106 I N 3.944 124.691 120.570 0.296 0.000 2.406 106 I HA 0.353 4.482 4.170 -0.068 0.000 0.290 106 I C -0.243 175.725 176.117 -0.248 0.000 0.999 106 I CA -0.594 60.745 61.300 0.066 0.000 1.124 106 I CB 1.944 39.971 38.000 0.045 0.000 1.289 106 I HN 0.484 nan 8.210 nan 0.000 0.441 107 K N 7.213 127.221 120.400 -0.653 0.000 2.185 107 K HA 0.601 4.880 4.320 -0.068 0.000 0.269 107 K C -0.971 175.303 176.600 -0.544 0.000 0.987 107 K CA -0.584 54.998 56.287 -1.175 0.000 0.865 107 K CB 1.205 32.802 32.500 -1.505 0.000 1.090 107 K HN 0.550 nan 8.250 nan 0.000 0.450 108 L N 4.217 125.174 121.223 -0.443 0.000 2.421 108 L HA 0.264 4.564 4.340 -0.068 0.000 0.263 108 L C 1.392 178.142 176.870 -0.201 0.000 1.122 108 L CA -0.331 54.370 54.840 -0.233 0.000 0.804 108 L CB 1.031 43.000 42.059 -0.151 0.000 1.150 108 L HN 0.760 nan 8.230 nan 0.000 0.457 109 K N -0.537 119.789 120.400 -0.124 0.000 2.361 109 K HA 0.078 4.357 4.320 -0.068 0.000 0.196 109 K C 0.555 177.115 176.600 -0.067 0.000 1.039 109 K CA 0.138 56.370 56.287 -0.092 0.000 1.001 109 K CB 0.418 32.880 32.500 -0.062 0.000 0.795 109 K HN 0.364 nan 8.250 nan 0.000 0.495 110 S N 0.450 116.114 115.700 -0.060 0.000 2.594 110 S HA 0.593 5.022 4.470 -0.068 0.000 0.296 110 S C -0.966 173.613 174.600 -0.036 0.000 1.124 110 S CA -0.840 57.338 58.200 -0.037 0.000 1.011 110 S CB 1.448 64.636 63.200 -0.020 0.000 1.016 110 S HN 0.364 nan 8.310 nan 0.000 0.485 111 A N 3.829 126.634 122.820 -0.026 0.000 2.524 111 A HA 0.596 4.875 4.320 -0.068 0.000 0.250 111 A C 0.915 178.500 177.584 0.001 0.000 1.078 111 A CA 0.209 52.238 52.037 -0.013 0.000 0.761 111 A CB -0.536 18.464 19.000 -0.000 0.000 1.012 111 A HN 1.486 nan 8.150 nan 0.000 0.500 112 A N 3.215 126.041 122.820 0.009 0.000 2.483 112 A HA 0.460 4.739 4.320 -0.068 0.000 0.238 112 A C 0.770 178.368 177.584 0.024 0.000 1.070 112 A CA 0.103 52.154 52.037 0.022 0.000 0.770 112 A CB -0.050 18.971 19.000 0.035 0.000 1.008 112 A HN 0.976 nan 8.150 nan 0.000 0.497 113 S N 1.277 116.991 115.700 0.023 0.000 2.439 113 S HA 0.390 4.819 4.470 -0.068 0.000 0.282 113 S C -0.202 174.414 174.600 0.028 0.000 1.170 113 S CA -0.258 57.954 58.200 0.021 0.000 1.054 113 S CB 0.206 63.414 63.200 0.014 0.000 0.956 113 S HN 0.495 nan 8.310 nan 0.000 0.490 114 L N 5.494 126.736 121.223 0.030 0.000 2.319 114 L HA 0.369 4.669 4.340 -0.068 0.000 0.280 114 L C 0.772 177.661 176.870 0.031 0.000 1.099 114 L CA -0.167 54.695 54.840 0.036 0.000 0.828 114 L CB 0.240 42.322 42.059 0.039 0.000 1.150 114 L HN 0.727 nan 8.230 nan 0.000 0.442 115 N N 0.421 119.141 118.700 0.033 0.000 3.566 115 N HA 0.219 4.918 4.740 -0.068 0.000 0.354 115 N C 0.457 175.986 175.510 0.032 0.000 1.632 115 N CA -0.042 53.025 53.050 0.028 0.000 0.690 115 N CB 0.569 39.070 38.487 0.023 0.000 2.273 115 N HN 0.301 nan 8.380 nan 0.000 0.643 116 S N -0.923 114.794 115.700 0.028 0.000 2.501 116 S HA 0.135 4.564 4.470 -0.068 0.000 0.220 116 S C 1.212 175.830 174.600 0.030 0.000 0.997 116 S CA 0.086 58.304 58.200 0.029 0.000 0.919 116 S CB -0.207 63.008 63.200 0.023 0.000 0.778 116 S HN 0.536 nan 8.310 nan 0.000 0.523 117 R N 0.368 120.885 120.500 0.028 0.000 2.334 117 R HA 0.356 4.655 4.340 -0.068 0.000 0.212 117 R C -0.682 175.637 176.300 0.032 0.000 0.897 117 R CA 0.134 56.249 56.100 0.025 0.000 1.056 117 R CB 0.630 30.944 30.300 0.024 0.000 1.046 117 R HN 0.250 nan 8.270 nan 0.000 0.513 118 V N 1.294 121.234 119.914 0.042 0.000 2.443 118 V HA 0.555 4.634 4.120 -0.068 0.000 0.272 118 V C -0.751 175.384 176.094 0.068 0.000 1.002 118 V CA -0.757 61.576 62.300 0.056 0.000 0.840 118 V CB 1.220 33.076 31.823 0.054 0.000 1.042 118 V HN 0.214 nan 8.190 nan 0.000 0.446 119 A N 3.067 125.942 122.820 0.092 0.000 2.469 119 A HA 0.952 5.232 4.320 -0.068 0.000 0.299 119 A C 0.051 177.724 177.584 0.149 0.000 1.098 119 A CA -0.403 51.698 52.037 0.107 0.000 0.737 119 A CB 1.980 21.042 19.000 0.103 0.000 1.312 119 A HN 0.917 nan 8.150 nan 0.000 0.414 120 S N 0.272 116.041 115.700 0.115 0.000 2.584 120 S HA 0.611 5.040 4.470 -0.068 0.000 0.273 120 S C -0.227 174.416 174.600 0.072 0.000 1.311 120 S CA -0.296 57.968 58.200 0.107 0.000 1.034 120 S CB 0.840 64.086 63.200 0.076 0.000 0.939 120 S HN 1.158 nan 8.310 nan 0.000 0.513 121 I N 2.329 122.906 120.570 0.012 0.000 2.412 121 I HA 0.469 4.598 4.170 -0.068 0.000 0.296 121 I C 0.144 176.210 176.117 -0.085 0.000 0.987 121 I CA -0.221 60.992 61.300 -0.145 0.000 1.180 121 I CB 1.863 39.581 38.000 -0.470 0.000 1.340 121 I HN 0.932 nan 8.210 nan 0.000 0.455 122 S N 6.927 122.577 115.700 -0.082 0.000 2.601 122 S HA 0.550 4.979 4.470 -0.068 0.000 0.271 122 S C 0.036 174.606 174.600 -0.050 0.000 1.305 122 S CA -0.876 57.295 58.200 -0.049 0.000 1.022 122 S CB 0.627 63.805 63.200 -0.036 0.000 0.940 122 S HN 0.602 nan 8.310 nan 0.000 0.525 123 L N 2.954 124.161 121.223 -0.028 0.000 2.483 123 L HA 0.268 4.567 4.340 -0.068 0.000 0.276 123 L C -1.643 175.216 176.870 -0.018 0.000 1.213 123 L CA -1.660 53.172 54.840 -0.013 0.000 0.843 123 L CB -0.147 41.909 42.059 -0.004 0.000 1.107 123 L HN 0.526 nan 8.230 nan 0.000 0.487 124 P HA 0.019 nan 4.420 nan 0.000 0.269 124 P C -0.469 176.820 177.300 -0.019 0.000 1.215 124 P CA -0.103 62.985 63.100 -0.021 0.000 0.780 124 P CB 1.178 32.869 31.700 -0.015 0.000 0.898 128 c N 3.012 121.562 118.600 -0.083 0.000 2.206 128 c HA 0.850 5.380 4.570 -0.068 0.000 0.324 128 c C 1.272 175.271 174.090 -0.151 0.000 1.120 128 c CA -0.050 56.204 56.329 -0.124 0.000 1.546 128 c CB -0.941 41.506 42.510 -0.105 0.000 2.023 128 c HN 1.134 nan 8.230 nan 0.000 0.448 129 A N 4.002 126.709 122.820 -0.188 0.000 2.598 129 A HA 0.345 4.625 4.320 -0.068 0.000 0.239 129 A C 0.912 178.392 177.584 -0.174 0.000 1.032 129 A CA 0.618 52.550 52.037 -0.176 0.000 0.760 129 A CB 0.159 19.040 19.000 -0.199 0.000 0.946 129 A HN 1.048 nan 8.150 nan 0.000 0.512 133 G N 0.517 109.298 108.800 -0.032 0.000 2.254 133 G HA2 -0.085 3.834 3.960 -0.068 0.000 0.225 133 G HA3 -0.085 3.834 3.960 -0.068 0.000 0.225 133 G C 0.574 175.453 174.900 -0.036 0.000 1.003 133 G CA 0.553 45.633 45.100 -0.032 0.000 0.622 133 G HN 1.748 nan 8.290 nan 0.000 0.507 134 T N 2.531 117.059 114.554 -0.044 0.000 2.934 134 T HA 0.397 4.706 4.350 -0.068 0.000 0.306 134 T C 0.429 175.105 174.700 -0.040 0.000 1.042 134 T CA 0.517 62.589 62.100 -0.047 0.000 1.145 134 T CB 0.930 69.755 68.868 -0.071 0.000 0.982 134 T HN 0.448 nan 8.240 nan 0.000 0.544 135 Q N 1.448 121.232 119.800 -0.028 0.000 2.256 135 Q HA 0.478 4.777 4.340 -0.068 0.000 0.254 135 Q C -0.652 175.341 176.000 -0.012 0.000 0.916 135 Q CA -0.608 55.186 55.803 -0.015 0.000 0.932 135 Q CB 0.912 29.651 28.738 0.001 0.000 1.207 135 Q HN 0.701 nan 8.270 nan 0.000 0.426 136 c N 1.628 120.225 118.600 -0.006 0.000 3.108 136 c HA 0.682 5.211 4.570 -0.068 0.000 0.321 136 c C -1.026 173.075 174.090 0.019 0.000 1.357 136 c CA -0.914 55.413 56.329 -0.004 0.000 1.562 136 c CB 1.251 43.745 42.510 -0.026 0.000 2.003 136 c HN 0.763 nan 8.230 nan 0.000 0.460 137 L N 1.824 123.061 121.223 0.024 0.000 2.342 137 L HA 0.699 4.999 4.340 -0.068 0.000 0.276 137 L C -0.966 175.910 176.870 0.010 0.000 0.997 137 L CA -0.081 54.786 54.840 0.045 0.000 0.838 137 L CB 0.389 42.499 42.059 0.085 0.000 1.224 137 L HN 0.599 nan 8.230 nan 0.000 0.416 138 I N 4.342 124.898 120.570 -0.022 0.000 2.359 138 I HA 0.602 4.731 4.170 -0.068 0.000 0.294 138 I C 0.022 176.099 176.117 -0.067 0.000 0.987 138 I CA -0.225 61.041 61.300 -0.057 0.000 1.225 138 I CB 1.731 39.679 38.000 -0.086 0.000 1.366 138 I HN 0.775 nan 8.210 nan 0.000 0.466 139 S N 3.711 119.360 115.700 -0.084 0.000 2.661 139 S HA 1.021 5.450 4.470 -0.068 0.000 0.285 139 S C -0.456 174.025 174.600 -0.199 0.000 1.138 139 S CA -0.604 57.481 58.200 -0.192 0.000 0.855 139 S CB 2.524 65.562 63.200 -0.270 0.000 1.136 139 S HN 1.105 nan 8.310 nan 0.000 0.484 140 G N -0.607 107.975 108.800 -0.364 0.000 2.337 140 G HA2 0.311 4.230 3.960 -0.068 0.000 0.298 140 G HA3 0.311 4.230 3.960 -0.068 0.000 0.298 140 G C -1.289 173.382 174.900 -0.381 0.000 1.335 140 G CA -0.785 44.120 45.100 -0.325 0.000 0.875 140 G HN 0.659 nan 8.290 nan 0.000 0.579 141 W N 1.213 122.480 121.300 -0.055 0.000 3.223 141 W HA 0.387 5.008 4.660 -0.065 0.000 0.389 141 W C 1.201 177.786 176.519 0.110 0.000 1.118 141 W CA -0.083 57.213 57.345 -0.082 0.000 1.902 141 W CB 0.715 29.941 29.460 -0.390 0.000 1.094 141 W HN 0.843 nan 8.180 nan 0.000 0.666 142 G N 1.395 110.393 108.800 0.330 0.000 2.631 142 G HA2 -0.110 3.809 3.960 -0.068 0.000 0.271 142 G HA3 -0.110 3.809 3.960 -0.068 0.000 0.271 142 G C 0.033 175.084 174.900 0.252 0.000 1.302 142 G CA -0.320 44.998 45.100 0.363 0.000 1.002 142 G HN 0.010 nan 8.290 nan 0.000 0.519 143 N N -1.219 117.573 118.700 0.154 0.000 2.441 143 N HA 0.080 4.780 4.740 -0.068 0.000 0.251 143 N C 1.263 176.703 175.510 -0.118 0.000 1.242 143 N CA 0.792 53.693 53.050 -0.248 0.000 0.898 143 N CB 0.845 39.163 38.487 -0.282 0.000 1.100 143 N HN 0.462 nan 8.380 nan 0.000 0.443 144 T N -1.169 113.287 114.554 -0.163 0.000 3.174 144 T HA 0.322 4.631 4.350 -0.068 0.000 0.269 144 T C -0.062 174.596 174.700 -0.070 0.000 1.017 144 T CA -0.195 61.856 62.100 -0.080 0.000 0.899 144 T CB -0.197 68.635 68.868 -0.060 0.000 1.077 144 T HN 0.366 nan 8.240 nan 0.000 0.552 145 K N 1.153 121.499 120.400 -0.090 0.000 2.443 145 K HA 0.447 4.727 4.320 -0.068 0.000 0.252 145 K C 0.858 177.437 176.600 -0.036 0.000 0.933 145 K CA -0.344 55.908 56.287 -0.059 0.000 0.792 145 K CB 2.155 34.614 32.500 -0.069 0.000 1.185 145 K HN 0.110 nan 8.250 nan 0.000 0.425 146 S N 0.714 116.406 115.700 -0.013 0.000 2.355 146 S HA -0.075 4.354 4.470 -0.068 0.000 0.222 146 S C 1.011 175.613 174.600 0.004 0.000 1.031 146 S CA 0.594 58.796 58.200 0.004 0.000 0.993 146 S CB 0.079 63.286 63.200 0.011 0.000 0.859 146 S HN 0.358 nan 8.310 nan 0.000 0.453 147 S N 0.646 116.345 115.700 -0.002 0.000 2.474 147 S HA 0.631 5.060 4.470 -0.068 0.000 0.321 147 S C 0.092 174.687 174.600 -0.009 0.000 1.080 147 S CA 0.192 58.393 58.200 0.001 0.000 1.106 147 S CB 0.266 63.468 63.200 0.003 0.000 0.984 147 S HN 1.371 nan 8.310 nan 0.000 0.464 148 G N 2.783 111.579 108.800 -0.007 0.000 2.566 148 G HA2 0.066 3.985 3.960 -0.068 0.000 0.599 148 G HA3 0.066 3.985 3.960 -0.068 0.000 0.599 148 G C -0.462 174.413 174.900 -0.041 0.000 1.292 148 G CA -0.364 44.728 45.100 -0.014 0.000 0.922 148 G HN 1.449 nan 8.290 nan 0.000 0.514 149 T N -2.972 111.550 114.554 -0.054 0.000 2.893 149 T HA 0.831 5.141 4.350 -0.068 0.000 0.293 149 T C -0.362 174.227 174.700 -0.184 0.000 1.027 149 T CA 0.186 62.198 62.100 -0.146 0.000 0.988 149 T CB 2.127 70.996 68.868 0.002 0.000 1.043 149 T HN 2.123 nan 8.240 nan 0.000 0.461 150 S N 1.674 117.129 115.700 -0.407 0.000 2.481 150 S HA 0.422 4.851 4.470 -0.068 0.000 0.262 150 S C -1.932 172.444 174.600 -0.374 0.000 1.061 150 S CA -0.746 57.310 58.200 -0.241 0.000 1.039 150 S CB 0.165 63.290 63.200 -0.126 0.000 1.170 150 S HN 0.651 nan 8.310 nan 0.000 0.437 151 Y N 4.699 125.035 120.300 0.059 0.000 2.328 151 Y HA 0.501 5.010 4.550 -0.068 0.000 0.337 151 Y C -1.496 174.452 175.900 0.081 0.000 1.008 151 Y CA -1.625 56.524 58.100 0.083 0.000 1.129 151 Y CB 0.827 39.345 38.460 0.096 0.000 1.185 151 Y HN 0.449 nan 8.280 nan 0.000 0.476 152 P HA 0.165 nan 4.420 nan 0.000 0.276 152 P C -0.622 176.802 177.300 0.206 0.000 1.244 152 P CA -0.199 62.998 63.100 0.161 0.000 0.801 152 P CB 1.890 33.657 31.700 0.113 0.000 1.006 153 D N -0.491 120.003 120.400 0.157 0.000 2.201 153 D HA -0.012 4.587 4.640 -0.068 0.000 0.209 153 D C 0.607 177.045 176.300 0.230 0.000 0.961 153 D CA 0.794 54.882 54.000 0.147 0.000 0.861 153 D CB -0.058 40.799 40.800 0.094 0.000 0.997 153 D HN 0.277 nan 8.370 nan 0.000 0.486 154 V N -0.275 119.756 119.914 0.194 0.000 2.837 154 V HA 0.391 4.470 4.120 -0.068 0.000 0.310 154 V C 0.100 176.227 176.094 0.055 0.000 1.059 154 V CA -1.365 61.044 62.300 0.182 0.000 1.004 154 V CB 1.414 33.277 31.823 0.067 0.000 1.045 154 V HN -0.053 nan 8.190 nan 0.000 0.465 155 L N 3.197 124.320 121.223 -0.167 0.000 2.499 155 L HA 0.351 4.650 4.340 -0.068 0.000 0.273 155 L C 0.326 176.917 176.870 -0.465 0.000 1.195 155 L CA 0.776 55.162 54.840 -0.757 0.000 0.882 155 L CB -0.095 41.454 42.059 -0.850 0.000 1.133 155 L HN 0.734 nan 8.230 nan 0.000 0.483 156 K N 3.567 123.685 120.400 -0.470 0.000 2.123 156 K HA 0.528 4.807 4.320 -0.068 0.000 0.248 156 K C -1.061 175.269 176.600 -0.451 0.000 0.969 156 K CA -0.434 55.634 56.287 -0.365 0.000 0.882 156 K CB 1.626 33.991 32.500 -0.225 0.000 1.080 156 K HN 0.639 nan 8.250 nan 0.000 0.441 157 c N 1.391 119.631 118.600 -0.599 0.000 2.802 157 c HA 0.663 5.192 4.570 -0.068 0.000 0.307 157 c C -1.186 172.645 174.090 -0.432 0.000 1.222 157 c CA -0.849 55.090 56.329 -0.650 0.000 1.580 157 c CB 1.381 43.251 42.510 -1.067 0.000 2.119 157 c HN 0.717 nan 8.230 nan 0.000 0.479 158 L N 2.822 123.976 121.223 -0.115 0.000 2.516 158 L HA 0.516 4.815 4.340 -0.068 0.000 0.267 158 L C -0.964 176.002 176.870 0.160 0.000 0.957 158 L CA -0.155 54.745 54.840 0.101 0.000 0.860 158 L CB 1.079 43.187 42.059 0.083 0.000 1.265 158 L HN 0.615 nan 8.230 nan 0.000 0.403 159 K N 4.302 124.850 120.400 0.246 0.000 2.248 159 K HA 0.845 5.124 4.320 -0.068 0.000 0.281 159 K C -0.806 175.923 176.600 0.216 0.000 1.054 159 K CA -0.266 56.135 56.287 0.190 0.000 0.903 159 K CB 1.473 34.077 32.500 0.173 0.000 1.077 159 K HN 0.727 nan 8.250 nan 0.000 0.474 160 A N 4.494 127.381 122.820 0.113 0.000 2.515 160 A HA 0.660 4.939 4.320 -0.068 0.000 0.298 160 A C -2.800 174.738 177.584 -0.077 0.000 1.059 160 A CA -1.513 50.532 52.037 0.012 0.000 0.698 160 A CB 1.668 20.681 19.000 0.021 0.000 1.289 160 A HN 0.452 nan 8.150 nan 0.000 0.404 161 P HA 0.553 nan 4.420 nan 0.000 0.290 161 P C -0.728 176.523 177.300 -0.081 0.000 1.283 161 P CA -0.464 62.565 63.100 -0.117 0.000 0.869 161 P CB 1.132 32.749 31.700 -0.138 0.000 1.100 162 I N 2.362 122.923 120.570 -0.016 0.000 2.556 162 I HA 0.098 4.227 4.170 -0.068 0.000 0.284 162 I C 0.892 177.029 176.117 0.033 0.000 1.114 162 I CA -0.237 61.103 61.300 0.066 0.000 1.418 162 I CB 0.045 38.058 38.000 0.021 0.000 1.394 162 I HN 0.123 nan 8.210 nan 0.000 0.552 163 L N 5.342 126.607 121.223 0.070 0.000 2.421 163 L HA 0.277 4.576 4.340 -0.068 0.000 0.263 163 L C 0.776 177.678 176.870 0.055 0.000 1.122 163 L CA -0.615 54.246 54.840 0.035 0.000 0.804 163 L CB 1.164 43.240 42.059 0.028 0.000 1.150 163 L HN 0.699 nan 8.230 nan 0.000 0.457 164 S N -0.888 114.831 115.700 0.031 0.000 2.558 164 S HA -0.092 4.337 4.470 -0.068 0.000 0.288 164 S C 0.614 175.246 174.600 0.053 0.000 1.318 164 S CA -0.314 57.906 58.200 0.032 0.000 1.056 164 S CB 0.786 63.997 63.200 0.020 0.000 0.853 164 S HN 0.763 nan 8.310 nan 0.000 0.505 165 D N 2.149 122.582 120.400 0.055 0.000 2.149 165 D HA -0.154 4.446 4.640 -0.068 0.000 0.198 165 D C 2.093 178.431 176.300 0.064 0.000 0.990 165 D CA 1.890 55.933 54.000 0.072 0.000 0.839 165 D CB -0.207 40.630 40.800 0.061 0.000 0.948 165 D HN 0.714 nan 8.370 nan 0.000 0.460 166 S N -1.231 114.496 115.700 0.045 0.000 2.383 166 S HA -0.096 4.333 4.470 -0.068 0.000 0.227 166 S C 2.138 176.759 174.600 0.035 0.000 1.026 166 S CA 0.871 59.094 58.200 0.038 0.000 0.981 166 S CB -0.286 62.930 63.200 0.026 0.000 0.818 166 S HN 0.067 nan 8.310 nan 0.000 0.472 167 S N 0.492 116.211 115.700 0.031 0.000 2.402 167 S HA -0.069 4.360 4.470 -0.068 0.000 0.229 167 S C 2.075 176.690 174.600 0.026 0.000 1.021 167 S CA 0.840 59.052 58.200 0.019 0.000 0.974 167 S CB -0.735 62.474 63.200 0.015 0.000 0.800 167 S HN 0.732 nan 8.310 nan 0.000 0.484 168 c N 1.993 120.629 118.600 0.061 0.000 2.462 168 c HA -0.014 4.516 4.570 -0.068 0.000 0.278 168 c C 2.517 176.689 174.090 0.136 0.000 1.253 168 c CA 0.839 57.231 56.329 0.106 0.000 1.713 168 c CB -0.976 41.605 42.510 0.118 0.000 2.049 168 c HN 0.547 nan 8.230 nan 0.000 0.477 169 K N 0.348 120.815 120.400 0.111 0.000 2.147 169 K HA -0.090 4.189 4.320 -0.068 0.000 0.205 169 K C 2.165 178.813 176.600 0.080 0.000 1.049 169 K CA 1.588 57.945 56.287 0.117 0.000 0.936 169 K CB -0.275 32.278 32.500 0.089 0.000 0.722 169 K HN 0.424 nan 8.250 nan 0.000 0.446 170 S N 0.936 116.658 115.700 0.036 0.000 2.387 170 S HA -0.077 4.353 4.470 -0.068 0.000 0.226 170 S C 2.081 176.652 174.600 -0.047 0.000 1.026 170 S CA 1.092 59.293 58.200 0.002 0.000 0.972 170 S CB -0.046 63.150 63.200 -0.007 0.000 0.814 170 S HN 0.421 nan 8.310 nan 0.000 0.477 171 A N -0.159 122.596 122.820 -0.109 0.000 2.014 171 A HA 0.099 4.379 4.320 -0.068 0.000 0.218 171 A C 0.297 177.567 177.584 -0.522 0.000 1.163 171 A CA 0.861 52.697 52.037 -0.335 0.000 0.652 171 A CB -0.213 18.524 19.000 -0.438 0.000 0.808 171 A HN 0.512 nan 8.150 nan 0.000 0.449 172 Y N -0.641 119.703 120.300 0.074 0.000 2.511 172 Y HA 0.339 4.847 4.550 -0.071 0.000 0.356 172 Y C -2.720 173.249 175.900 0.115 0.000 1.002 172 Y CA -3.519 54.662 58.100 0.135 0.000 1.127 172 Y CB 0.081 38.689 38.460 0.246 0.000 1.137 172 Y HN 0.079 nan 8.280 nan 0.000 0.652 173 P HA -0.018 nan 4.420 nan 0.000 0.257 173 P C 0.978 178.346 177.300 0.114 0.000 1.162 173 P CA 1.680 64.846 63.100 0.110 0.000 0.762 173 P CB 0.487 32.227 31.700 0.066 0.000 0.753 174 G N 3.093 111.949 108.800 0.094 0.000 2.258 174 G HA2 -0.322 3.597 3.960 -0.068 0.000 0.274 174 G HA3 -0.322 3.597 3.960 -0.068 0.000 0.274 174 G C 0.671 175.613 174.900 0.069 0.000 1.021 174 G CA 0.337 45.478 45.100 0.068 0.000 0.798 174 G HN 0.608 nan 8.290 nan 0.000 0.507 175 Q N -1.341 118.539 119.800 0.133 0.000 2.342 175 Q HA 0.266 4.566 4.340 -0.068 0.000 0.261 175 Q C 0.964 177.080 176.000 0.195 0.000 0.841 175 Q CA -0.229 55.641 55.803 0.112 0.000 0.969 175 Q CB 0.820 29.652 28.738 0.158 0.000 1.136 175 Q HN 0.528 nan 8.270 nan 0.000 0.528 176 I N 2.916 123.630 120.570 0.240 0.000 2.396 176 I HA 0.097 4.226 4.170 -0.068 0.000 0.289 176 I C 0.797 177.003 176.117 0.149 0.000 1.056 176 I CA 0.471 61.908 61.300 0.228 0.000 1.365 176 I CB 0.267 38.387 38.000 0.200 0.000 1.407 176 I HN 0.076 nan 8.210 nan 0.000 0.509 177 T N 1.241 115.883 114.554 0.146 0.000 2.940 177 T HA 0.330 4.640 4.350 -0.068 0.000 0.288 177 T C 0.994 175.757 174.700 0.106 0.000 1.045 177 T CA -0.629 61.531 62.100 0.100 0.000 1.018 177 T CB 1.543 70.459 68.868 0.079 0.000 1.151 177 T HN 0.409 nan 8.240 nan 0.000 0.529 178 S N 0.800 116.545 115.700 0.074 0.000 2.500 178 S HA -0.038 4.392 4.470 -0.068 0.000 0.239 178 S C 1.432 176.081 174.600 0.082 0.000 0.989 178 S CA 0.407 58.647 58.200 0.066 0.000 0.951 178 S CB -0.485 62.731 63.200 0.027 0.000 0.759 178 S HN 0.663 nan 8.310 nan 0.000 0.523 179 N N 0.740 119.502 118.700 0.104 0.000 2.322 179 N HA 0.230 4.929 4.740 -0.068 0.000 0.194 179 N C -0.010 175.647 175.510 0.245 0.000 1.126 179 N CA 0.349 53.490 53.050 0.152 0.000 0.845 179 N CB 0.200 38.791 38.487 0.173 0.000 0.976 179 N HN 0.471 nan 8.380 nan 0.000 0.475 180 M N -0.070 119.666 119.600 0.227 0.000 2.727 180 M HA 0.545 4.985 4.480 -0.068 0.000 0.300 180 M C -1.181 175.288 176.300 0.282 0.000 1.246 180 M CA -1.110 54.315 55.300 0.209 0.000 0.835 180 M CB 2.464 35.165 32.600 0.167 0.000 1.755 180 M HN -0.057 nan 8.290 nan 0.000 0.473 181 F N -1.572 118.409 119.950 0.052 0.000 2.690 181 F HA 0.690 5.211 4.527 -0.011 0.000 0.311 181 F C -1.563 174.267 175.800 0.051 0.000 1.111 181 F CA -1.339 56.693 58.000 0.052 0.000 1.003 181 F CB 0.281 39.322 39.000 0.070 0.000 1.283 181 F HN 0.602 nan 8.300 nan 0.000 0.442 182 c N 1.979 120.654 118.600 0.124 0.000 2.411 182 c HA 0.966 5.496 4.570 -0.068 0.000 0.358 182 c C 1.250 175.478 174.090 0.229 0.000 1.349 182 c CA 0.864 57.225 56.329 0.053 0.000 2.326 182 c CB 0.458 43.003 42.510 0.059 0.000 2.166 182 c HN 1.676 nan 8.230 nan 0.000 0.609 183 G N 0.063 108.813 108.800 -0.083 0.000 2.513 183 G HA2 -0.109 3.810 3.960 -0.068 0.000 0.227 183 G HA3 -0.109 3.810 3.960 -0.068 0.000 0.227 183 G C -1.473 173.119 174.900 -0.513 0.000 1.176 183 G CA -0.146 44.860 45.100 -0.157 0.000 0.967 183 G HN 0.694 nan 8.290 nan 0.000 0.587 184 Y N 0.319 120.651 120.300 0.053 0.000 2.331 184 Y HA 0.575 5.090 4.550 -0.058 0.000 0.326 184 Y C 1.343 177.257 175.900 0.023 0.000 1.020 184 Y CA -0.829 57.292 58.100 0.035 0.000 1.136 184 Y CB 1.515 39.993 38.460 0.031 0.000 1.157 184 Y HN 0.455 nan 8.280 nan 0.000 0.444 185 L N 1.394 122.681 121.223 0.108 0.000 2.349 185 L HA -0.174 4.126 4.340 -0.068 0.000 0.220 185 L C 2.302 179.210 176.870 0.064 0.000 1.130 185 L CA 1.549 56.424 54.840 0.058 0.000 0.791 185 L CB 0.063 42.137 42.059 0.026 0.000 0.918 185 L HN 0.745 nan 8.230 nan 0.000 0.444 186 E N 0.400 120.661 120.200 0.102 0.000 2.038 186 E HA -0.093 4.216 4.350 -0.068 0.000 0.190 186 E C 1.680 178.315 176.600 0.059 0.000 0.967 186 E CA 1.372 57.813 56.400 0.068 0.000 0.816 186 E CB 0.288 30.028 29.700 0.067 0.000 0.784 186 E HN 0.290 nan 8.360 nan 0.000 0.456 187 G N 1.197 110.007 108.800 0.017 0.000 2.259 187 G HA2 -0.199 3.720 3.960 -0.068 0.000 0.217 187 G HA3 -0.199 3.720 3.960 -0.068 0.000 0.217 187 G C 0.119 175.002 174.900 -0.029 0.000 1.001 187 G CA 0.282 45.372 45.100 -0.018 0.000 0.627 187 G HN 0.308 nan 8.290 nan 0.000 0.501 188 K N 0.613 121.011 120.400 -0.004 0.000 2.507 188 K HA 0.635 4.915 4.320 -0.068 0.000 0.252 188 K C -1.317 175.388 176.600 0.175 0.000 0.943 188 K CA -0.681 55.623 56.287 0.028 0.000 0.808 188 K CB 2.404 34.802 32.500 -0.170 0.000 1.142 188 K HN 0.186 nan 8.250 nan 0.000 0.426 189 D N 0.345 120.828 120.400 0.139 0.000 2.809 189 D HA 0.158 4.757 4.640 -0.068 0.000 0.336 189 D C -1.217 175.161 176.300 0.129 0.000 1.367 189 D CA -0.332 53.762 54.000 0.157 0.000 0.815 189 D CB 1.207 42.083 40.800 0.127 0.000 1.381 189 D HN 0.374 nan 8.370 nan 0.000 0.471 190 S N -0.585 115.207 115.700 0.153 0.000 2.713 190 S HA 0.826 5.255 4.470 -0.068 0.000 0.283 190 S C -0.191 174.471 174.600 0.104 0.000 1.161 190 S CA -0.514 57.772 58.200 0.143 0.000 0.999 190 S CB 1.524 64.865 63.200 0.235 0.000 1.039 190 S HN 0.743 nan 8.310 nan 0.000 0.548 191 C N -0.181 119.186 119.300 0.112 0.000 3.316 191 C HA 0.549 4.968 4.460 -0.068 0.000 0.360 191 C C -1.202 173.881 174.990 0.156 0.000 1.560 191 C CA -0.478 58.605 59.018 0.108 0.000 1.229 191 C CB 1.007 28.795 27.740 0.080 0.000 1.823 191 C HN 1.031 nan 8.230 nan 0.000 0.440 192 Q N 0.615 120.516 119.800 0.169 0.000 2.283 192 Q HA 0.398 4.697 4.340 -0.068 0.000 0.301 192 Q C 0.963 177.149 176.000 0.311 0.000 1.063 192 Q CA 2.259 58.196 55.803 0.223 0.000 0.952 192 Q CB 0.183 29.059 28.738 0.231 0.000 1.166 192 Q HN 1.522 nan 8.270 nan 0.000 0.381 193 G N 2.632 111.607 108.800 0.292 0.000 2.176 193 G HA2 -0.208 3.712 3.960 -0.068 0.000 0.232 193 G HA3 -0.208 3.712 3.960 -0.068 0.000 0.232 193 G C 0.318 175.454 174.900 0.394 0.000 0.986 193 G CA 0.120 45.432 45.100 0.355 0.000 0.643 193 G HN 0.645 nan 8.290 nan 0.000 0.522 194 D N 0.418 120.991 120.400 0.288 0.000 2.417 194 D HA 0.214 4.813 4.640 -0.068 0.000 0.207 194 D C 1.309 177.740 176.300 0.219 0.000 1.075 194 D CA 0.497 54.646 54.000 0.248 0.000 0.851 194 D CB 0.290 41.204 40.800 0.191 0.000 0.976 194 D HN 0.287 nan 8.370 nan 0.000 0.505 195 S N -0.279 115.555 115.700 0.224 0.000 2.571 195 S HA 0.210 4.639 4.470 -0.068 0.000 0.298 195 S C 1.548 176.203 174.600 0.090 0.000 1.280 195 S CA 1.125 59.453 58.200 0.214 0.000 1.052 195 S CB 0.565 63.978 63.200 0.354 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.296 111.127 108.800 0.053 0.000 2.212 196 G HA2 -0.230 3.689 3.960 -0.068 0.000 0.266 196 G HA3 -0.230 3.689 3.960 -0.068 0.000 0.266 196 G C 0.494 175.444 174.900 0.084 0.000 0.978 196 G CA 0.217 45.325 45.100 0.013 0.000 0.632 196 G HN 1.171 nan 8.290 nan 0.000 0.537 197 G N 0.647 109.523 108.800 0.127 0.000 2.699 197 G HA2 0.507 4.426 3.960 -0.068 0.000 0.246 197 G HA3 0.507 4.426 3.960 -0.068 0.000 0.246 197 G C -1.709 173.272 174.900 0.135 0.000 1.219 197 G CA 0.014 45.196 45.100 0.136 0.000 0.866 197 G HN 0.406 nan 8.290 nan 0.000 0.572 198 P HA 0.367 nan 4.420 nan 0.000 0.286 198 P C -0.885 176.457 177.300 0.069 0.000 1.261 198 P CA -0.518 62.667 63.100 0.141 0.000 0.821 198 P CB 2.060 33.932 31.700 0.287 0.000 1.013 199 V N 3.309 123.241 119.914 0.030 0.000 2.380 199 V HA 0.142 4.221 4.120 -0.068 0.000 0.272 199 V C 0.092 176.178 176.094 -0.013 0.000 1.011 199 V CA -0.629 61.644 62.300 -0.045 0.000 0.826 199 V CB 1.674 33.432 31.823 -0.108 0.000 1.040 199 V HN 0.259 nan 8.190 nan 0.000 0.441 200 V N 3.669 123.573 119.914 -0.017 0.000 2.333 200 V HA 0.289 4.368 4.120 -0.068 0.000 0.274 200 V C 0.082 176.152 176.094 -0.040 0.000 1.028 200 V CA -0.284 61.973 62.300 -0.073 0.000 0.851 200 V CB 1.278 33.004 31.823 -0.162 0.000 1.000 200 V HN 0.924 nan 8.190 nan 0.000 0.456 201 c N 3.642 122.210 118.600 -0.054 0.000 2.225 201 c HA 0.506 5.036 4.570 -0.068 0.000 0.323 201 c C 0.905 174.967 174.090 -0.047 0.000 1.164 201 c CA -0.794 55.508 56.329 -0.045 0.000 1.565 201 c CB -0.670 41.803 42.510 -0.062 0.000 2.124 201 c HN 1.011 nan 8.230 nan 0.000 0.461 202 S N 2.006 117.689 115.700 -0.029 0.000 3.625 202 S HA -0.063 4.367 4.470 -0.068 0.000 0.426 202 S C 1.253 175.830 174.600 -0.038 0.000 0.884 202 S CA 1.214 59.399 58.200 -0.026 0.000 1.322 202 S CB -1.401 61.782 63.200 -0.028 0.000 0.905 202 S HN 2.190 nan 8.310 nan 0.000 0.586 203 G N 0.428 109.202 108.800 -0.043 0.000 2.228 203 G HA2 -0.367 3.552 3.960 -0.068 0.000 0.270 203 G HA3 -0.367 3.552 3.960 -0.068 0.000 0.270 203 G C 0.078 174.917 174.900 -0.101 0.000 0.976 203 G CA 1.380 46.442 45.100 -0.063 0.000 0.636 203 G HN 0.746 nan 8.290 nan 0.000 0.542 210 Q N 1.616 121.420 119.800 0.006 0.000 2.250 210 Q HA 0.461 4.760 4.340 -0.068 0.000 0.200 210 Q C 0.681 176.807 176.000 0.210 0.000 0.941 210 Q CA 1.030 56.844 55.803 0.018 0.000 0.872 210 Q CB 1.085 29.766 28.738 -0.095 0.000 0.965 210 Q HN 0.766 nan 8.270 nan 0.000 0.480 211 G N -0.334 108.636 108.800 0.283 0.000 2.684 211 G HA2 0.621 4.540 3.960 -0.068 0.000 0.290 211 G HA3 0.621 4.540 3.960 -0.068 0.000 0.290 211 G C -1.425 173.609 174.900 0.224 0.000 1.425 211 G CA -0.673 44.673 45.100 0.410 0.000 0.822 211 G HN 0.020 nan 8.290 nan 0.000 0.482 212 I N 0.615 121.327 120.570 0.237 0.000 2.465 212 I HA 0.283 4.412 4.170 -0.068 0.000 0.291 212 I C 0.055 176.349 176.117 0.295 0.000 1.014 212 I CA -1.117 60.305 61.300 0.203 0.000 1.093 212 I CB 2.284 40.373 38.000 0.150 0.000 1.267 212 I HN 0.122 nan 8.210 nan 0.000 0.431 213 V N 5.324 125.433 119.914 0.325 0.000 2.475 213 V HA -0.048 4.031 4.120 -0.068 0.000 0.292 213 V C 0.852 177.063 176.094 0.196 0.000 1.003 213 V CA 0.812 63.334 62.300 0.369 0.000 1.120 213 V CB 0.613 32.621 31.823 0.308 0.000 0.937 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.625 121.343 115.700 0.030 0.000 3.036 214 S HA 0.357 4.786 4.470 -0.068 0.000 0.194 214 S C 0.232 174.938 174.600 0.176 0.000 0.797 214 S CA -0.003 58.312 58.200 0.193 0.000 0.822 214 S CB 0.425 63.744 63.200 0.198 0.000 0.810 214 S HN 0.845 nan 8.310 nan 0.000 0.629 215 W N 0.285 121.445 121.300 -0.232 0.000 3.624 215 W HA 0.704 5.327 4.660 -0.063 0.000 0.359 215 W C -0.071 176.257 176.519 -0.319 0.000 1.122 215 W CA -0.340 56.853 57.345 -0.254 0.000 1.009 215 W CB 0.175 29.480 29.460 -0.257 0.000 1.586 215 W HN 0.740 nan 8.180 nan 0.000 0.610 216 G N -0.021 108.832 108.800 0.088 0.000 2.337 216 G HA2 0.375 4.294 3.960 -0.068 0.000 0.298 216 G HA3 0.375 4.294 3.960 -0.068 0.000 0.298 216 G C -1.907 173.109 174.900 0.193 0.000 1.335 216 G CA -0.612 44.417 45.100 -0.118 0.000 0.875 216 G HN 0.541 nan 8.290 nan 0.000 0.579 220 A N 0.110 122.968 122.820 0.064 0.000 2.423 220 A HA -0.131 4.148 4.320 -0.068 0.000 0.346 220 A C 1.025 178.639 177.584 0.050 0.000 1.472 220 A CA 2.119 54.194 52.037 0.063 0.000 1.184 220 A CB -1.109 17.919 19.000 0.045 0.000 0.868 220 A HN 0.503 nan 8.150 nan 0.000 0.374 221 Q N -0.364 119.466 119.800 0.051 0.000 2.317 221 Q HA 0.305 4.604 4.340 -0.068 0.000 0.229 221 Q C 0.407 176.423 176.000 0.026 0.000 0.984 221 Q CA -0.394 55.431 55.803 0.036 0.000 0.911 221 Q CB 0.600 29.360 28.738 0.038 0.000 1.217 221 Q HN 0.572 nan 8.270 nan 0.000 0.501 222 K N 1.542 121.950 120.400 0.013 0.000 2.416 222 K HA -0.072 4.207 4.320 -0.068 0.000 0.283 222 K C 0.045 176.632 176.600 -0.022 0.000 1.037 222 K CA 0.250 56.539 56.287 0.005 0.000 0.995 222 K CB 0.090 32.591 32.500 0.002 0.000 0.938 222 K HN 0.602 nan 8.250 nan 0.000 0.475 223 N N 3.017 121.701 118.700 -0.026 0.000 2.735 223 N HA -0.156 4.543 4.740 -0.068 0.000 0.248 223 N C -1.537 173.879 175.510 -0.157 0.000 1.083 223 N CA 0.996 54.002 53.050 -0.072 0.000 0.703 223 N CB -0.327 38.117 38.487 -0.071 0.000 1.005 223 N HN 0.555 nan 8.380 nan 0.000 0.550 224 K N -0.186 120.147 120.400 -0.110 0.000 3.207 224 K HA 0.301 4.580 4.320 -0.068 0.000 0.166 224 K C -2.608 174.019 176.600 0.044 0.000 1.079 224 K CA -1.119 55.080 56.287 -0.147 0.000 0.818 224 K CB 1.293 33.774 32.500 -0.032 0.000 0.967 224 K HN 0.263 nan 8.250 nan 0.000 0.594 225 P HA 0.032 nan 4.420 nan 0.000 0.271 225 P C 0.423 177.753 177.300 0.050 0.000 1.244 225 P CA -0.075 63.076 63.100 0.086 0.000 0.793 225 P CB 0.803 32.539 31.700 0.060 0.000 0.984 226 G N -0.218 108.543 108.800 -0.064 0.000 2.432 226 G HA2 0.421 4.341 3.960 -0.068 0.000 0.257 226 G HA3 0.421 4.341 3.960 -0.068 0.000 0.257 226 G C -0.477 173.915 174.900 -0.847 0.000 1.238 226 G CA -0.432 44.419 45.100 -0.415 0.000 0.838 226 G HN 0.331 nan 8.290 nan 0.000 0.547 227 V N 2.187 121.312 119.914 -1.315 0.000 2.427 227 V HA 0.442 4.521 4.120 -0.068 0.000 0.286 227 V C -0.848 174.348 176.094 -1.496 0.000 1.034 227 V CA -0.585 60.846 62.300 -1.449 0.000 0.893 227 V CB 0.715 31.127 31.823 -2.352 0.000 0.982 227 V HN 0.631 nan 8.190 nan 0.000 0.452 228 Y N 0.754 120.582 120.300 -0.786 0.000 2.462 228 Y HA 0.437 4.947 4.550 -0.067 0.000 0.346 228 Y C 0.800 176.446 175.900 -0.424 0.000 0.976 228 Y CA -0.885 56.818 58.100 -0.661 0.000 1.044 228 Y CB 1.829 39.730 38.460 -0.931 0.000 1.230 228 Y HN 0.526 nan 8.280 nan 0.000 0.455 229 T N 3.040 117.628 114.554 0.057 0.000 2.867 229 T HA -0.002 4.307 4.350 -0.068 0.000 0.297 229 T C 0.177 175.117 174.700 0.400 0.000 0.989 229 T CA -0.247 61.979 62.100 0.211 0.000 1.159 229 T CB 0.050 69.024 68.868 0.176 0.000 0.928 229 T HN 0.411 nan 8.240 nan 0.000 0.538 230 K N 4.514 125.217 120.400 0.505 0.000 2.127 230 K HA 0.163 4.442 4.320 -0.068 0.000 0.261 230 K C 1.171 178.019 176.600 0.413 0.000 1.129 230 K CA -0.350 56.269 56.287 0.554 0.000 0.993 230 K CB -0.251 32.497 32.500 0.414 0.000 1.410 230 K HN 0.398 nan 8.250 nan 0.000 0.380 231 V N 3.227 123.383 119.914 0.404 0.000 2.370 231 V HA -0.413 3.666 4.120 -0.068 0.000 0.252 231 V C 2.447 178.698 176.094 0.261 0.000 1.068 231 V CA 2.101 64.630 62.300 0.382 0.000 1.061 231 V CB -1.235 30.739 31.823 0.251 0.000 0.656 231 V HN 1.025 nan 8.190 nan 0.000 0.455 232 c N 0.762 119.434 118.600 0.120 0.000 2.401 232 c HA -0.139 4.390 4.570 -0.068 0.000 0.286 232 c C 2.143 176.222 174.090 -0.017 0.000 1.332 232 c CA 1.002 57.352 56.329 0.034 0.000 1.795 232 c CB -1.778 40.719 42.510 -0.022 0.000 1.922 232 c HN 0.612 nan 8.230 nan 0.000 0.520 233 N N -0.284 118.350 118.700 -0.110 0.000 2.461 233 N HA 0.096 4.796 4.740 -0.068 0.000 0.188 233 N C 0.501 175.702 175.510 -0.515 0.000 1.134 233 N CA 0.751 53.587 53.050 -0.356 0.000 0.878 233 N CB -0.321 37.823 38.487 -0.570 0.000 0.972 233 N HN 0.775 nan 8.380 nan 0.000 0.456 234 Y N -1.399 118.989 120.300 0.148 0.000 2.500 234 Y HA 0.260 4.770 4.550 -0.068 0.000 0.246 234 Y C 1.738 177.774 175.900 0.226 0.000 1.146 234 Y CA -0.323 57.929 58.100 0.253 0.000 1.230 234 Y CB 0.140 38.809 38.460 0.349 0.000 1.214 234 Y HN -0.202 nan 8.280 nan 0.000 0.526 235 V N -0.728 119.309 119.914 0.205 0.000 2.380 235 V HA -0.329 3.751 4.120 -0.068 0.000 0.251 235 V C 2.123 178.271 176.094 0.090 0.000 1.063 235 V CA 2.465 64.834 62.300 0.116 0.000 1.055 235 V CB -0.665 31.189 31.823 0.053 0.000 0.657 235 V HN 0.367 nan 8.190 nan 0.000 0.455 236 S N -1.674 114.096 115.700 0.116 0.000 2.357 236 S HA -0.201 4.229 4.470 -0.068 0.000 0.221 236 S C 1.488 176.171 174.600 0.139 0.000 1.031 236 S CA 1.510 59.767 58.200 0.096 0.000 0.982 236 S CB -0.402 62.855 63.200 0.095 0.000 0.853 236 S HN 0.805 nan 8.310 nan 0.000 0.458 237 W N 2.649 123.992 121.300 0.070 0.000 2.355 237 W HA -0.045 4.571 4.660 -0.072 0.000 0.309 237 W C 1.601 178.110 176.519 -0.018 0.000 1.206 237 W CA 0.991 58.372 57.345 0.059 0.000 1.284 237 W CB -0.583 28.992 29.460 0.193 0.000 1.145 237 W HN 0.196 nan 8.180 nan 0.000 0.502 238 I N 0.791 121.267 120.570 -0.158 0.000 2.264 238 I HA -0.325 3.804 4.170 -0.068 0.000 0.248 238 I C 2.206 178.026 176.117 -0.495 0.000 1.111 238 I CA 1.638 62.645 61.300 -0.488 0.000 1.382 238 I CB -0.632 37.249 38.000 -0.198 0.000 1.060 238 I HN -0.016 nan 8.210 nan 0.000 0.418 239 K N 0.291 120.521 120.400 -0.283 0.000 2.243 239 K HA -0.061 4.218 4.320 -0.068 0.000 0.201 239 K C 2.092 178.544 176.600 -0.247 0.000 1.051 239 K CA 0.633 56.769 56.287 -0.252 0.000 0.970 239 K CB 0.020 32.438 32.500 -0.136 0.000 0.755 239 K HN 0.398 nan 8.250 nan 0.000 0.465 240 Q N -0.017 119.647 119.800 -0.227 0.000 2.123 240 Q HA -0.083 4.216 4.340 -0.068 0.000 0.199 240 Q C 1.815 177.660 176.000 -0.258 0.000 0.966 240 Q CA 1.474 57.176 55.803 -0.169 0.000 0.845 240 Q CB -0.003 28.686 28.738 -0.080 0.000 0.907 240 Q HN 0.232 nan 8.270 nan 0.000 0.439 241 T N 1.379 115.651 114.554 -0.471 0.000 2.668 241 T HA -0.057 4.253 4.350 -0.068 0.000 0.262 241 T C 1.891 176.267 174.700 -0.539 0.000 1.045 241 T CA 0.867 62.631 62.100 -0.559 0.000 1.152 241 T CB -0.175 68.111 68.868 -0.970 0.000 0.864 241 T HN 0.183 nan 8.240 nan 0.000 0.419 242 I N 1.357 121.467 120.570 -0.766 0.000 2.454 242 I HA -0.164 3.966 4.170 -0.068 0.000 0.254 242 I C 2.760 178.716 176.117 -0.268 0.000 1.156 242 I CA 0.870 61.712 61.300 -0.763 0.000 1.433 242 I CB -0.400 37.073 38.000 -0.878 0.000 1.082 242 I HN 0.213 nan 8.210 nan 0.000 0.432 243 A N 0.522 123.214 122.820 -0.213 0.000 1.898 243 A HA -0.117 4.162 4.320 -0.068 0.000 0.214 243 A C 2.235 179.792 177.584 -0.046 0.000 1.183 243 A CA 1.414 53.392 52.037 -0.098 0.000 0.622 243 A CB -0.525 18.419 19.000 -0.093 0.000 0.824 243 A HN 0.462 nan 8.150 nan 0.000 0.444 244 S N -0.356 115.308 115.700 -0.059 0.000 2.710 244 S HA 0.207 4.636 4.470 -0.068 0.000 0.224 244 S C 0.293 174.912 174.600 0.031 0.000 0.948 244 S CA -0.489 57.702 58.200 -0.015 0.000 0.949 244 S CB -0.414 62.771 63.200 -0.024 0.000 0.778 244 S HN 0.454 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.699 4.740 -0.068 0.000 0.220 245 N CA 0.000 53.160 53.050 0.183 0.000 0.885 245 N CB 0.000 38.697 38.487 0.350 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667