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 1v2w_1_T 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 SScKSASSAI ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP 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 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 3.820 123.730 119.914 -0.007 0.000 2.435 17 V HA 0.715 4.836 4.120 0.002 0.000 0.290 17 V C 1.060 177.153 176.094 -0.003 0.000 1.030 17 V CA 0.395 62.688 62.300 -0.012 0.000 0.881 17 V CB 1.332 33.153 31.823 -0.005 0.000 0.983 17 V HN 1.155 nan 8.190 nan 0.000 0.445 18 G N 3.518 112.311 108.800 -0.011 0.000 2.160 18 G HA2 -0.146 3.815 3.960 0.002 0.000 0.251 18 G HA3 -0.146 3.815 3.960 0.002 0.000 0.251 18 G C 0.470 175.380 174.900 0.016 0.000 1.008 18 G CA 0.245 45.339 45.100 -0.009 0.000 0.724 18 G HN 1.296 nan 8.290 nan 0.000 0.514 19 G N -0.760 108.047 108.800 0.011 0.000 2.606 19 G HA2 0.866 4.827 3.960 0.002 0.000 0.262 19 G HA3 0.866 4.827 3.960 0.002 0.000 0.262 19 G C -0.312 174.637 174.900 0.083 0.000 1.394 19 G CA -0.438 44.674 45.100 0.020 0.000 1.044 19 G HN 1.289 nan 8.290 nan 0.000 0.553 20 Y N -3.285 116.996 120.300 -0.032 0.000 2.609 20 Y HA 0.677 5.226 4.550 -0.001 0.000 0.342 20 Y C -0.145 175.730 175.900 -0.043 0.000 1.058 20 Y CA -1.339 56.742 58.100 -0.032 0.000 1.055 20 Y CB 0.716 39.160 38.460 -0.026 0.000 1.292 20 Y HN 0.399 nan 8.280 nan 0.000 0.476 21 T N 1.780 116.373 114.554 0.064 0.000 2.799 21 T HA 0.073 4.424 4.350 0.002 0.000 0.296 21 T C 0.843 175.547 174.700 0.007 0.000 0.947 21 T CA -0.272 61.815 62.100 -0.022 0.000 1.141 21 T CB 0.225 69.111 68.868 0.029 0.000 0.891 21 T HN 0.918 nan 8.240 nan 0.000 0.533 22 c N 2.750 121.258 118.600 -0.154 0.000 2.413 22 c HA 0.329 4.900 4.570 0.002 0.000 0.277 22 c C 1.684 175.784 174.090 0.017 0.000 1.228 22 c CA 0.512 56.782 56.329 -0.099 0.000 1.731 22 c CB -1.601 40.790 42.510 -0.197 0.000 2.042 22 c HN 1.223 nan 8.230 nan 0.000 0.468 23 G N -0.998 107.795 108.800 -0.012 0.000 2.764 23 G HA2 0.456 4.417 3.960 0.002 0.000 0.678 23 G HA3 0.456 4.417 3.960 0.002 0.000 0.678 23 G C -0.555 174.341 174.900 -0.006 0.000 1.341 23 G CA -0.455 44.651 45.100 0.010 0.000 0.836 23 G HN 1.049 nan 8.290 nan 0.000 0.632 24 A N 2.303 125.129 122.820 0.010 0.000 2.573 24 A HA 0.445 4.767 4.320 0.002 0.000 0.250 24 A C 1.515 179.101 177.584 0.004 0.000 1.049 24 A CA 1.201 53.248 52.037 0.017 0.000 0.767 24 A CB -0.289 18.727 19.000 0.028 0.000 0.965 24 A HN 1.968 nan 8.150 nan 0.000 0.514 25 N N 0.989 119.688 118.700 -0.001 0.000 2.741 25 N HA -0.203 4.538 4.740 0.002 0.000 0.251 25 N C 0.895 176.378 175.510 -0.045 0.000 1.112 25 N CA 1.623 54.662 53.050 -0.018 0.000 0.750 25 N CB -1.800 36.688 38.487 0.001 0.000 1.119 25 N HN 1.089 nan 8.380 nan 0.000 0.561 26 T N -3.720 110.799 114.554 -0.059 0.000 3.113 26 T HA 0.217 4.569 4.350 0.002 0.000 0.256 26 T C 0.828 175.460 174.700 -0.114 0.000 1.131 26 T CA 0.468 62.535 62.100 -0.054 0.000 1.074 26 T CB 0.356 69.210 68.868 -0.024 0.000 0.944 26 T HN 0.043 nan 8.240 nan 0.000 0.516 27 V N 3.441 123.225 119.914 -0.217 0.000 2.361 27 V HA 0.290 4.411 4.120 0.002 0.000 0.252 27 V C -1.575 174.204 176.094 -0.525 0.000 0.986 27 V CA -1.629 60.385 62.300 -0.476 0.000 1.033 27 V CB 1.112 32.639 31.823 -0.494 0.000 1.282 27 V HN 0.180 nan 8.190 nan 0.000 0.514 28 P HA -0.174 nan 4.420 nan 0.000 0.223 28 P C 0.961 178.210 177.300 -0.086 0.000 1.144 28 P CA 1.384 64.400 63.100 -0.139 0.000 0.783 28 P CB 0.046 31.732 31.700 -0.023 0.000 0.771 29 Y N -1.418 118.908 120.300 0.043 0.000 2.466 29 Y HA 0.413 4.964 4.550 0.001 0.000 0.272 29 Y C 1.129 177.068 175.900 0.064 0.000 1.169 29 Y CA -1.270 56.862 58.100 0.052 0.000 1.285 29 Y CB -1.318 37.169 38.460 0.045 0.000 1.078 29 Y HN -0.134 nan 8.280 nan 0.000 0.523 30 Q N 2.705 122.424 119.800 -0.136 0.000 2.304 30 Q HA 0.454 4.796 4.340 0.002 0.000 0.260 30 Q C -0.504 175.592 176.000 0.160 0.000 0.965 30 Q CA -0.471 55.344 55.803 0.019 0.000 0.898 30 Q CB 1.341 29.981 28.738 -0.163 0.000 1.196 30 Q HN 0.347 nan 8.270 nan 0.000 0.402 31 V N 0.811 120.858 119.914 0.222 0.000 3.001 31 V HA 0.841 4.962 4.120 0.002 0.000 0.314 31 V C -0.816 175.447 176.094 0.282 0.000 1.099 31 V CA -0.706 61.725 62.300 0.218 0.000 0.989 31 V CB 2.079 33.978 31.823 0.126 0.000 1.040 31 V HN 0.735 nan 8.190 nan 0.000 0.434 32 S N 3.153 118.936 115.700 0.140 0.000 2.449 32 S HA 0.690 5.162 4.470 0.002 0.000 0.310 32 S C -0.692 173.819 174.600 -0.148 0.000 1.096 32 S CA -0.729 57.499 58.200 0.048 0.000 1.095 32 S CB 0.606 63.644 63.200 -0.269 0.000 1.007 32 S HN 0.798 nan 8.310 nan 0.000 0.474 33 L N 5.514 126.516 121.223 -0.367 0.000 2.265 33 L HA 0.487 4.828 4.340 0.002 0.000 0.288 33 L C 0.685 177.126 176.870 -0.715 0.000 1.058 33 L CA -0.569 53.909 54.840 -0.603 0.000 0.809 33 L CB 0.718 42.200 42.059 -0.961 0.000 1.179 33 L HN 0.665 nan 8.230 nan 0.000 0.429 38 G N 0.527 109.132 108.800 -0.324 0.000 2.218 38 G HA2 -0.053 3.908 3.960 0.002 0.000 0.216 38 G HA3 -0.053 3.908 3.960 0.002 0.000 0.216 38 G C -0.216 174.700 174.900 0.026 0.000 0.994 38 G CA 0.579 45.614 45.100 -0.109 0.000 0.637 38 G HN 1.942 nan 8.290 nan 0.000 0.505 39 Y N -2.279 118.005 120.300 -0.026 0.000 2.662 39 Y HA 0.689 5.240 4.550 0.001 0.000 0.334 39 Y C -0.461 175.462 175.900 0.039 0.000 1.185 39 Y CA -1.421 56.669 58.100 -0.017 0.000 1.074 39 Y CB 0.079 38.526 38.460 -0.021 0.000 1.330 39 Y HN 0.437 nan 8.280 nan 0.000 0.458 40 H N 2.428 121.509 119.070 0.018 0.000 2.886 40 H HA 0.323 4.880 4.556 0.001 0.000 0.329 40 H C -0.071 175.345 175.328 0.145 0.000 1.044 40 H CA 0.481 56.479 56.048 -0.083 0.000 1.456 40 H CB 0.561 30.221 29.762 -0.168 0.000 1.464 40 H HN 0.672 nan 8.280 nan 0.000 0.573 41 F N 0.846 120.422 119.950 -0.624 0.000 2.876 41 F HA 0.436 4.965 4.527 0.002 0.000 0.344 41 F C -0.554 175.018 175.800 -0.380 0.000 1.029 41 F CA -0.703 57.105 58.000 -0.320 0.000 1.154 41 F CB 0.050 38.976 39.000 -0.123 0.000 1.040 41 F HN 0.477 nan 8.300 nan 0.000 0.576 42 c N 0.616 118.537 118.600 -1.132 0.000 3.312 42 c HA 0.755 5.327 4.570 0.002 0.000 0.332 42 c C 0.649 174.525 174.090 -0.356 0.000 1.340 42 c CA -0.549 55.438 56.329 -0.570 0.000 1.265 42 c CB 1.151 43.388 42.510 -0.456 0.000 1.563 42 c HN 0.708 nan 8.230 nan 0.000 0.471 43 G N -0.057 108.741 108.800 -0.003 0.000 2.557 43 G HA2 0.820 4.782 3.960 0.002 0.000 0.302 43 G HA3 0.820 4.782 3.960 0.002 0.000 0.302 43 G C -0.228 174.705 174.900 0.055 0.000 1.311 43 G CA 0.206 45.403 45.100 0.162 0.000 1.030 43 G HN 1.497 nan 8.290 nan 0.000 0.509 44 G N -1.997 106.872 108.800 0.116 0.000 2.506 44 G HA2 0.519 4.481 3.960 0.002 0.000 0.292 44 G HA3 0.519 4.481 3.960 0.002 0.000 0.292 44 G C -1.407 173.584 174.900 0.151 0.000 1.425 44 G CA -0.286 44.872 45.100 0.096 0.000 0.788 44 G HN 0.908 nan 8.290 nan 0.000 0.490 45 S N -0.702 115.089 115.700 0.151 0.000 2.557 45 S HA 0.543 5.014 4.470 0.002 0.000 0.291 45 S C -0.933 173.767 174.600 0.167 0.000 1.116 45 S CA -0.514 57.803 58.200 0.195 0.000 0.992 45 S CB 1.765 65.062 63.200 0.162 0.000 1.028 45 S HN 0.776 nan 8.310 nan 0.000 0.484 46 L N 4.827 126.166 121.223 0.192 0.000 2.315 46 L HA 0.464 4.805 4.340 0.002 0.000 0.283 46 L C 0.587 177.541 176.870 0.141 0.000 1.089 46 L CA 0.141 55.078 54.840 0.160 0.000 0.833 46 L CB 0.124 42.277 42.059 0.157 0.000 1.170 46 L HN 0.812 nan 8.230 nan 0.000 0.442 47 I N 1.121 121.770 120.570 0.132 0.000 3.956 47 I HA 0.432 4.603 4.170 0.002 0.000 0.333 47 I C -0.253 175.921 176.117 0.095 0.000 1.302 47 I CA -0.224 61.132 61.300 0.093 0.000 1.122 47 I CB -0.239 37.804 38.000 0.071 0.000 1.013 47 I HN 0.705 nan 8.210 nan 0.000 0.405 48 N N -0.735 118.044 118.700 0.132 0.000 3.501 48 N HA 0.021 4.763 4.740 0.002 0.000 0.235 48 N C 0.394 175.986 175.510 0.136 0.000 1.442 48 N CA -0.079 53.047 53.050 0.127 0.000 0.872 48 N CB 0.482 39.050 38.487 0.135 0.000 1.414 48 N HN -0.095 nan 8.380 nan 0.000 0.485 49 S N -1.366 114.400 115.700 0.109 0.000 2.440 49 S HA -0.249 4.222 4.470 0.002 0.000 0.240 49 S C 1.017 175.654 174.600 0.061 0.000 1.014 49 S CA 1.777 60.024 58.200 0.079 0.000 0.980 49 S CB -0.342 62.894 63.200 0.060 0.000 0.775 49 S HN 0.706 nan 8.310 nan 0.000 0.499 50 Q N -1.301 118.555 119.800 0.094 0.000 2.127 50 Q HA 0.326 4.668 4.340 0.002 0.000 0.222 50 Q C -1.396 174.461 176.000 -0.238 0.000 0.794 50 Q CA -0.477 55.288 55.803 -0.062 0.000 1.010 50 Q CB 0.733 29.410 28.738 -0.103 0.000 1.170 50 Q HN 0.642 nan 8.270 nan 0.000 0.479 51 W N -0.265 121.038 121.300 0.005 0.000 2.915 51 W HA 0.619 5.280 4.660 0.002 0.000 0.337 51 W C -0.966 175.562 176.519 0.015 0.000 1.102 51 W CA -0.660 56.685 57.345 -0.000 0.000 1.224 51 W CB 1.598 31.046 29.460 -0.021 0.000 1.416 51 W HN -0.322 nan 8.180 nan 0.000 0.503 52 V N 3.226 123.291 119.914 0.252 0.000 2.735 52 V HA 0.602 4.723 4.120 0.002 0.000 0.310 52 V C -0.937 175.267 176.094 0.184 0.000 1.061 52 V CA -1.189 61.215 62.300 0.173 0.000 0.913 52 V CB 1.912 33.794 31.823 0.098 0.000 1.005 52 V HN 0.332 nan 8.190 nan 0.000 0.428 53 V N 3.659 123.663 119.914 0.149 0.000 2.581 53 V HA 0.913 5.034 4.120 0.002 0.000 0.303 53 V C -0.138 176.020 176.094 0.106 0.000 1.041 53 V CA 0.475 62.858 62.300 0.139 0.000 0.907 53 V CB 1.966 33.867 31.823 0.130 0.000 0.994 53 V HN 1.065 nan 8.190 nan 0.000 0.442 54 S N 4.257 120.009 115.700 0.087 0.000 2.843 54 S HA 0.867 5.338 4.470 0.002 0.000 0.301 54 S C -0.578 174.025 174.600 0.006 0.000 1.206 54 S CA -0.027 58.197 58.200 0.040 0.000 0.875 54 S CB 1.483 64.687 63.200 0.006 0.000 1.248 54 S HN 1.644 nan 8.310 nan 0.000 0.555 55 A N 0.656 123.437 122.820 -0.065 0.000 2.310 55 A HA 0.748 5.069 4.320 0.002 0.000 0.299 55 A C 1.194 178.660 177.584 -0.196 0.000 1.147 55 A CA 0.168 52.131 52.037 -0.123 0.000 0.818 55 A CB 0.412 19.289 19.000 -0.204 0.000 1.096 55 A HN 1.389 nan 8.150 nan 0.000 0.495 56 A N 1.252 123.908 122.820 -0.272 0.000 1.972 56 A HA -0.168 4.154 4.320 0.002 0.000 0.219 56 A C 1.736 179.083 177.584 -0.395 0.000 1.169 56 A CA 1.779 53.526 52.037 -0.483 0.000 0.635 56 A CB -0.976 17.332 19.000 -1.154 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -2.216 116.707 119.070 -0.244 0.000 2.563 57 H HA 0.011 4.568 4.556 0.001 0.000 0.272 57 H C 1.212 176.604 175.328 0.106 0.000 1.005 57 H CA 1.161 57.229 56.048 0.033 0.000 1.171 57 H CB -0.589 29.265 29.762 0.155 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.602 58 c N 0.846 119.311 118.600 -0.225 0.000 2.697 58 c HA 0.089 4.660 4.570 0.002 0.000 0.267 58 c C 0.870 175.039 174.090 0.132 0.000 1.278 58 c CA -0.690 55.623 56.329 -0.026 0.000 1.708 58 c CB -1.968 40.491 42.510 -0.086 0.000 1.860 58 c HN 0.603 nan 8.230 nan 0.000 0.589 59 Y N 3.186 123.481 120.300 -0.008 0.000 2.811 59 Y HA 0.244 4.795 4.550 0.001 0.000 0.334 59 Y C 0.298 176.190 175.900 -0.014 0.000 1.247 59 Y CA 1.084 59.188 58.100 0.007 0.000 1.526 59 Y CB 0.113 38.566 38.460 -0.013 0.000 1.284 59 Y HN 0.293 nan 8.280 nan 0.000 0.586 60 K N 3.553 123.313 120.400 -1.066 0.000 2.610 60 K HA 0.363 4.684 4.320 0.002 0.000 0.278 60 K C -1.461 174.665 176.600 -0.790 0.000 0.964 60 K CA -0.512 55.241 56.287 -0.891 0.000 0.859 60 K CB 1.223 33.338 32.500 -0.643 0.000 1.434 60 K HN 0.729 nan 8.250 nan 0.000 0.410 61 S N 0.339 115.724 115.700 -0.526 0.000 2.616 61 S HA 0.627 5.098 4.470 0.002 0.000 0.277 61 S C 0.672 175.143 174.600 -0.214 0.000 1.234 61 S CA 0.309 58.337 58.200 -0.287 0.000 1.028 61 S CB 1.280 64.392 63.200 -0.147 0.000 0.988 61 S HN 1.258 nan 8.310 nan 0.000 0.522 62 G N 1.154 109.870 108.800 -0.141 0.000 2.248 62 G HA2 -0.191 3.770 3.960 0.002 0.000 0.263 62 G HA3 -0.191 3.770 3.960 0.002 0.000 0.263 62 G C -0.249 174.580 174.900 -0.119 0.000 1.082 62 G CA -0.056 44.973 45.100 -0.118 0.000 0.863 62 G HN 0.806 nan 8.290 nan 0.000 0.495 63 I N 0.015 120.531 120.570 -0.090 0.000 2.396 63 I HA 0.383 4.554 4.170 0.002 0.000 0.292 63 I C 0.564 176.648 176.117 -0.055 0.000 0.999 63 I CA -0.394 60.886 61.300 -0.034 0.000 1.310 63 I CB 1.693 39.703 38.000 0.017 0.000 1.404 63 I HN 0.319 nan 8.210 nan 0.000 0.496 64 Q N 5.723 125.479 119.800 -0.073 0.000 2.331 64 Q HA 0.472 4.814 4.340 0.002 0.000 0.267 64 Q C -1.637 174.293 176.000 -0.118 0.000 1.006 64 Q CA -0.700 55.044 55.803 -0.099 0.000 0.818 64 Q CB 2.154 30.808 28.738 -0.140 0.000 1.276 64 Q HN 0.488 nan 8.270 nan 0.000 0.450 65 V N 4.717 124.586 119.914 -0.076 0.000 2.465 65 V HA 0.428 4.549 4.120 0.002 0.000 0.279 65 V C -0.094 175.987 176.094 -0.022 0.000 1.045 65 V CA -0.344 61.920 62.300 -0.060 0.000 0.938 65 V CB 1.249 33.058 31.823 -0.023 0.000 0.986 65 V HN 0.740 nan 8.190 nan 0.000 0.467 66 R N 5.428 125.907 120.500 -0.034 0.000 2.360 66 R HA 0.641 4.982 4.340 0.002 0.000 0.318 66 R C -1.010 175.366 176.300 0.128 0.000 0.950 66 R CA -0.525 55.617 56.100 0.070 0.000 0.837 66 R CB 1.412 31.626 30.300 -0.143 0.000 1.165 66 R HN 0.582 nan 8.270 nan 0.000 0.458 70 E N 0.376 120.681 120.200 0.175 0.000 2.301 70 E HA 0.424 4.776 4.350 0.002 0.000 0.275 70 E C 0.043 176.843 176.600 0.334 0.000 1.030 70 E CA -0.227 56.296 56.400 0.205 0.000 0.852 70 E CB 2.652 32.410 29.700 0.097 0.000 1.060 70 E HN 0.223 nan 8.360 nan 0.000 0.401 71 D N 0.813 121.376 120.400 0.272 0.000 3.045 71 D HA -0.058 4.583 4.640 0.002 0.000 0.196 71 D C -0.188 176.325 176.300 0.355 0.000 1.520 71 D CA -0.118 54.068 54.000 0.309 0.000 1.466 71 D CB 0.248 41.138 40.800 0.149 0.000 1.152 71 D HN 0.247 nan 8.370 nan 0.000 0.254 72 N N 1.263 120.067 118.700 0.174 0.000 2.406 72 N HA 0.091 4.832 4.740 0.002 0.000 0.251 72 N C 1.051 176.562 175.510 0.001 0.000 1.069 72 N CA -0.088 53.030 53.050 0.113 0.000 0.947 72 N CB 0.708 39.239 38.487 0.073 0.000 1.111 72 N HN 0.452 nan 8.380 nan 0.000 0.497 73 I N 0.253 120.728 120.570 -0.158 0.000 3.444 73 I HA 0.123 4.294 4.170 0.002 0.000 0.287 73 I C 0.297 176.321 176.117 -0.155 0.000 1.302 73 I CA 0.307 61.424 61.300 -0.306 0.000 1.368 73 I CB -0.079 37.495 38.000 -0.709 0.000 1.048 73 I HN 0.193 nan 8.210 nan 0.000 0.487 74 N N 0.661 119.321 118.700 -0.067 0.000 2.184 74 N HA 0.264 5.005 4.740 0.002 0.000 0.206 74 N C -0.372 175.140 175.510 0.004 0.000 1.151 74 N CA 0.279 53.312 53.050 -0.028 0.000 0.878 74 N CB 1.837 40.316 38.487 -0.012 0.000 1.014 74 N HN 0.167 nan 8.380 nan 0.000 0.512 75 V N 1.261 121.184 119.914 0.016 0.000 2.638 75 V HA 0.337 4.458 4.120 0.002 0.000 0.306 75 V C 0.001 176.120 176.094 0.043 0.000 1.052 75 V CA -0.902 61.415 62.300 0.029 0.000 0.885 75 V CB 2.645 34.484 31.823 0.027 0.000 0.999 75 V HN -0.284 nan 8.190 nan 0.000 0.424 76 V N 4.428 124.368 119.914 0.043 0.000 2.415 76 V HA 0.168 4.289 4.120 0.002 0.000 0.267 76 V C 1.045 177.145 176.094 0.009 0.000 1.042 76 V CA 0.279 62.599 62.300 0.034 0.000 1.000 76 V CB 0.549 32.382 31.823 0.017 0.000 1.015 76 V HN 1.022 nan 8.190 nan 0.000 0.478 77 E N 3.480 123.684 120.200 0.007 0.000 2.452 77 E HA 0.260 4.611 4.350 0.002 0.000 0.197 77 E C 1.639 178.230 176.600 -0.014 0.000 1.022 77 E CA 0.639 57.041 56.400 0.004 0.000 0.890 77 E CB 0.675 30.387 29.700 0.021 0.000 0.918 77 E HN 1.034 nan 8.360 nan 0.000 0.496 78 G N 1.474 110.250 108.800 -0.039 0.000 2.231 78 G HA2 -0.176 3.785 3.960 0.002 0.000 0.206 78 G HA3 -0.176 3.785 3.960 0.002 0.000 0.206 78 G C 0.584 175.449 174.900 -0.059 0.000 0.996 78 G CA -0.132 44.937 45.100 -0.052 0.000 0.645 78 G HN 0.131 nan 8.290 nan 0.000 0.498 79 N N 0.982 119.652 118.700 -0.049 0.000 2.235 79 N HA 0.231 4.972 4.740 0.002 0.000 0.231 79 N C -0.038 175.439 175.510 -0.055 0.000 1.177 79 N CA 0.209 53.234 53.050 -0.041 0.000 0.874 79 N CB 0.816 39.296 38.487 -0.010 0.000 1.097 79 N HN 0.578 nan 8.380 nan 0.000 0.518 80 E N 0.740 120.871 120.200 -0.117 0.000 2.319 80 E HA 0.297 4.648 4.350 0.002 0.000 0.268 80 E C -0.212 176.230 176.600 -0.264 0.000 1.050 80 E CA -0.026 56.278 56.400 -0.159 0.000 0.878 80 E CB 1.186 30.738 29.700 -0.246 0.000 1.066 80 E HN 0.001 nan 8.360 nan 0.000 0.406 81 Q N 1.617 121.340 119.800 -0.129 0.000 2.290 81 Q HA 0.341 4.683 4.340 0.002 0.000 0.269 81 Q C -1.195 174.903 176.000 0.164 0.000 1.016 81 Q CA -0.208 55.547 55.803 -0.079 0.000 0.754 81 Q CB 1.364 30.099 28.738 -0.006 0.000 1.247 81 Q HN 0.507 nan 8.270 nan 0.000 0.451 82 F N 4.325 124.257 119.950 -0.029 0.000 2.361 82 F HA 0.540 5.068 4.527 0.002 0.000 0.364 82 F C 0.127 175.904 175.800 -0.038 0.000 1.120 82 F CA -0.888 57.090 58.000 -0.038 0.000 1.102 82 F CB 0.917 39.892 39.000 -0.041 0.000 1.183 82 F HN 0.272 nan 8.300 nan 0.000 0.476 83 I N 2.257 122.909 120.570 0.138 0.000 2.533 83 I HA 0.229 4.400 4.170 0.002 0.000 0.290 83 I C -0.294 175.824 176.117 0.001 0.000 1.056 83 I CA -0.602 60.727 61.300 0.048 0.000 1.057 83 I CB 2.152 40.163 38.000 0.019 0.000 1.240 83 I HN 0.396 nan 8.210 nan 0.000 0.423 84 S N 3.498 119.188 115.700 -0.016 0.000 2.592 84 S HA 0.536 5.008 4.470 0.002 0.000 0.271 84 S C 0.268 174.832 174.600 -0.061 0.000 1.326 84 S CA -0.660 57.516 58.200 -0.041 0.000 1.024 84 S CB 1.314 64.492 63.200 -0.038 0.000 0.921 84 S HN 0.699 nan 8.310 nan 0.000 0.527 85 A N 1.546 124.326 122.820 -0.067 0.000 2.354 85 A HA 0.484 4.805 4.320 0.002 0.000 0.269 85 A C 1.109 178.642 177.584 -0.086 0.000 1.109 85 A CA -0.366 51.619 52.037 -0.087 0.000 0.800 85 A CB 0.273 19.232 19.000 -0.068 0.000 1.045 85 A HN 0.883 nan 8.150 nan 0.000 0.489 86 S N 0.830 116.459 115.700 -0.118 0.000 2.497 86 S HA 0.242 4.713 4.470 0.002 0.000 0.218 86 S C 0.428 174.983 174.600 -0.076 0.000 1.023 86 S CA 0.430 58.572 58.200 -0.096 0.000 0.913 86 S CB -0.036 63.094 63.200 -0.116 0.000 0.800 86 S HN 0.811 nan 8.310 nan 0.000 0.505 87 K N 0.469 120.811 120.400 -0.096 0.000 2.557 87 K HA 0.515 4.836 4.320 0.002 0.000 0.261 87 K C -1.914 174.689 176.600 0.006 0.000 0.932 87 K CA -0.324 55.944 56.287 -0.032 0.000 0.829 87 K CB 1.944 34.425 32.500 -0.031 0.000 1.358 87 K HN 0.075 nan 8.250 nan 0.000 0.430 88 S N 3.337 119.096 115.700 0.099 0.000 2.500 88 S HA 0.595 5.067 4.470 0.002 0.000 0.301 88 S C -0.771 173.952 174.600 0.204 0.000 1.092 88 S CA -0.697 57.606 58.200 0.171 0.000 1.030 88 S CB 0.845 64.190 63.200 0.241 0.000 1.031 88 S HN 0.477 nan 8.310 nan 0.000 0.483 89 I N 2.897 123.608 120.570 0.234 0.000 2.466 89 I HA 0.305 4.476 4.170 0.002 0.000 0.279 89 I C -0.599 175.689 176.117 0.286 0.000 1.033 89 I CA -0.714 60.731 61.300 0.241 0.000 1.123 89 I CB 1.522 39.678 38.000 0.259 0.000 1.237 89 I HN 0.258 nan 8.210 nan 0.000 0.460 90 V N 5.070 125.084 119.914 0.166 0.000 2.775 90 V HA 0.076 4.198 4.120 0.002 0.000 0.299 90 V C 0.728 176.904 176.094 0.137 0.000 1.062 90 V CA -0.367 61.992 62.300 0.097 0.000 1.063 90 V CB 0.970 32.753 31.823 -0.067 0.000 0.994 90 V HN 0.602 nan 8.190 nan 0.000 0.483 91 H N 7.699 126.715 119.070 -0.090 0.000 3.001 91 H HA 0.018 4.576 4.556 0.003 0.000 0.334 91 H C -1.370 173.862 175.328 -0.159 0.000 1.034 91 H CA -0.962 54.846 56.048 -0.400 0.000 1.420 91 H CB 1.534 30.912 29.762 -0.640 0.000 1.405 91 H HN 0.424 nan 8.280 nan 0.000 0.593 92 P HA -0.109 nan 4.420 nan 0.000 0.218 92 P C 0.605 177.914 177.300 0.014 0.000 1.146 92 P CA 1.004 64.005 63.100 -0.164 0.000 0.813 92 P CB 0.398 31.964 31.700 -0.222 0.000 0.778 93 S N -1.914 113.926 115.700 0.234 0.000 2.575 93 S HA 0.104 4.575 4.470 0.002 0.000 0.237 93 S C 0.204 174.909 174.600 0.174 0.000 0.975 93 S CA -0.666 57.661 58.200 0.211 0.000 0.960 93 S CB -0.884 62.442 63.200 0.211 0.000 0.822 93 S HN 0.201 nan 8.310 nan 0.000 0.472 94 Y N 3.474 123.815 120.300 0.069 0.000 2.632 94 Y HA 0.133 4.683 4.550 0.001 0.000 0.329 94 Y C 0.264 176.152 175.900 -0.020 0.000 1.174 94 Y CA 0.093 58.187 58.100 -0.010 0.000 1.469 94 Y CB 0.303 38.758 38.460 -0.008 0.000 1.242 94 Y HN 0.080 nan 8.280 nan 0.000 0.540 95 N N 4.179 122.520 118.700 -0.597 0.000 2.564 95 N HA 0.029 4.770 4.740 0.002 0.000 0.248 95 N C 0.380 175.371 175.510 -0.865 0.000 0.986 95 N CA 0.239 52.947 53.050 -0.570 0.000 0.921 95 N CB 1.311 39.629 38.487 -0.281 0.000 1.136 95 N HN 0.849 nan 8.380 nan 0.000 0.509 96 S N 2.886 118.022 115.700 -0.941 0.000 2.442 96 S HA -0.122 4.349 4.470 0.002 0.000 0.236 96 S C 1.201 175.610 174.600 -0.319 0.000 1.007 96 S CA 0.955 58.787 58.200 -0.614 0.000 0.965 96 S CB -0.249 62.797 63.200 -0.257 0.000 0.773 96 S HN 0.656 nan 8.310 nan 0.000 0.504 97 N N 1.166 119.691 118.700 -0.291 0.000 2.207 97 N HA -0.038 4.703 4.740 0.002 0.000 0.182 97 N C 1.730 177.074 175.510 -0.276 0.000 1.020 97 N CA 1.560 54.473 53.050 -0.229 0.000 0.858 97 N CB -0.145 38.235 38.487 -0.178 0.000 0.991 97 N HN 0.751 nan 8.380 nan 0.000 0.427 98 T N -1.759 112.623 114.554 -0.287 0.000 3.022 98 T HA 0.264 4.615 4.350 0.002 0.000 0.250 98 T C 0.893 175.379 174.700 -0.356 0.000 1.060 98 T CA -0.179 61.735 62.100 -0.310 0.000 1.013 98 T CB 0.122 68.870 68.868 -0.200 0.000 0.982 98 T HN 0.148 nan 8.240 nan 0.000 0.508 99 L N 0.571 121.619 121.223 -0.292 0.000 4.496 99 L HA -0.187 4.155 4.340 0.002 0.000 0.419 99 L C 0.362 177.254 176.870 0.038 0.000 1.139 99 L CA 0.177 54.951 54.840 -0.109 0.000 0.975 99 L CB -2.266 39.640 42.059 -0.256 0.000 2.099 99 L HN 0.585 nan 8.230 nan 0.000 0.818 100 N N 1.164 119.842 118.700 -0.035 0.000 2.513 100 N HA 0.104 4.845 4.740 0.002 0.000 0.268 100 N C 0.545 176.099 175.510 0.073 0.000 1.180 100 N CA 0.554 53.623 53.050 0.033 0.000 0.948 100 N CB 0.242 38.720 38.487 -0.016 0.000 1.083 100 N HN 0.347 nan 8.380 nan 0.000 0.455 101 N N 1.042 119.783 118.700 0.068 0.000 2.758 101 N HA -0.199 4.542 4.740 0.002 0.000 0.248 101 N C -1.516 173.956 175.510 -0.063 0.000 1.076 101 N CA 0.263 53.238 53.050 -0.124 0.000 0.696 101 N CB -0.787 37.517 38.487 -0.306 0.000 0.979 101 N HN 0.593 nan 8.380 nan 0.000 0.550 102 D N 1.315 121.750 120.400 0.059 0.000 2.545 102 D HA 0.372 5.013 4.640 0.002 0.000 0.227 102 D C -0.395 175.832 176.300 -0.121 0.000 1.150 102 D CA 0.243 54.280 54.000 0.061 0.000 1.046 102 D CB 0.014 40.961 40.800 0.244 0.000 1.098 102 D HN 0.465 nan 8.370 nan 0.000 0.502 103 I N 2.051 122.472 120.570 -0.247 0.000 2.841 103 I HA 0.430 4.601 4.170 0.002 0.000 0.298 103 I C -1.838 174.249 176.117 -0.050 0.000 1.304 103 I CA -0.885 60.307 61.300 -0.181 0.000 1.019 103 I CB 1.797 39.575 38.000 -0.370 0.000 1.282 103 I HN 0.174 nan 8.210 nan 0.000 0.432 104 M N 7.468 127.124 119.600 0.092 0.000 2.470 104 M HA 0.537 5.018 4.480 0.002 0.000 0.285 104 M C -2.322 174.130 176.300 0.254 0.000 1.213 104 M CA -0.618 54.805 55.300 0.204 0.000 0.901 104 M CB 2.306 34.964 32.600 0.096 0.000 1.718 104 M HN 0.533 nan 8.290 nan 0.000 0.469 105 L N 4.579 125.985 121.223 0.304 0.000 2.334 105 L HA 0.660 5.001 4.340 0.002 0.000 0.276 105 L C -1.091 175.960 176.870 0.301 0.000 1.014 105 L CA -0.731 54.278 54.840 0.282 0.000 0.815 105 L CB 2.104 44.272 42.059 0.182 0.000 1.268 105 L HN 0.671 nan 8.230 nan 0.000 0.428 106 I N 2.954 123.686 120.570 0.270 0.000 2.447 106 I HA 0.329 4.500 4.170 0.002 0.000 0.287 106 I C -0.397 175.641 176.117 -0.132 0.000 1.023 106 I CA -0.597 60.756 61.300 0.088 0.000 1.083 106 I CB 2.046 40.074 38.000 0.047 0.000 1.245 106 I HN 0.502 nan 8.210 nan 0.000 0.434 107 K N 6.937 127.049 120.400 -0.481 0.000 2.156 107 K HA 0.591 4.912 4.320 0.002 0.000 0.271 107 K C -0.914 175.383 176.600 -0.505 0.000 0.995 107 K CA -0.569 55.110 56.287 -1.014 0.000 0.890 107 K CB 1.103 32.751 32.500 -1.421 0.000 1.073 107 K HN 0.547 nan 8.250 nan 0.000 0.454 108 L N 4.587 125.547 121.223 -0.439 0.000 2.395 108 L HA 0.201 4.542 4.340 0.002 0.000 0.269 108 L C 1.346 178.092 176.870 -0.208 0.000 1.133 108 L CA -0.352 54.348 54.840 -0.234 0.000 0.812 108 L CB 0.921 42.887 42.059 -0.155 0.000 1.125 108 L HN 0.715 nan 8.230 nan 0.000 0.452 109 K N 0.689 121.009 120.400 -0.132 0.000 2.209 109 K HA -0.072 4.249 4.320 0.002 0.000 0.204 109 K C 0.378 176.928 176.600 -0.084 0.000 1.048 109 K CA 0.998 57.224 56.287 -0.101 0.000 0.940 109 K CB 0.044 32.504 32.500 -0.066 0.000 0.729 109 K HN 0.763 nan 8.250 nan 0.000 0.451 110 S N -1.020 114.635 115.700 -0.076 0.000 2.541 110 S HA 0.612 5.083 4.470 0.002 0.000 0.271 110 S C -0.811 173.759 174.600 -0.049 0.000 1.133 110 S CA -1.188 56.980 58.200 -0.053 0.000 0.876 110 S CB 1.964 65.145 63.200 -0.032 0.000 1.105 110 S HN 0.113 nan 8.310 nan 0.000 0.470 111 A N 1.553 124.353 122.820 -0.033 0.000 2.477 111 A HA 0.663 4.985 4.320 0.002 0.000 0.246 111 A C 0.820 178.402 177.584 -0.004 0.000 1.078 111 A CA 0.063 52.091 52.037 -0.015 0.000 0.770 111 A CB -0.573 18.430 19.000 0.003 0.000 1.011 111 A HN 1.721 nan 8.150 nan 0.000 0.494 112 A N 2.240 125.064 122.820 0.007 0.000 2.332 112 A HA 0.548 4.870 4.320 0.002 0.000 0.258 112 A C 0.622 178.216 177.584 0.016 0.000 1.087 112 A CA -0.198 51.848 52.037 0.014 0.000 0.802 112 A CB 0.121 19.138 19.000 0.028 0.000 1.042 112 A HN 0.934 nan 8.150 nan 0.000 0.489 113 S N 1.131 116.838 115.700 0.011 0.000 2.399 113 S HA 0.385 4.856 4.470 0.002 0.000 0.301 113 S C -0.128 174.483 174.600 0.018 0.000 1.093 113 S CA -0.268 57.939 58.200 0.010 0.000 1.077 113 S CB -0.185 63.015 63.200 0.000 0.000 0.980 113 S HN 0.470 nan 8.310 nan 0.000 0.494 114 L N 5.422 126.660 121.223 0.025 0.000 2.380 114 L HA 0.439 4.780 4.340 0.002 0.000 0.273 114 L C 0.869 177.754 176.870 0.025 0.000 1.138 114 L CA -0.181 54.678 54.840 0.032 0.000 0.832 114 L CB 0.123 42.206 42.059 0.040 0.000 1.124 114 L HN 0.785 nan 8.230 nan 0.000 0.454 115 N N -0.021 118.695 118.700 0.027 0.000 3.588 115 N HA 0.077 4.819 4.740 0.002 0.000 0.340 115 N C 0.237 175.761 175.510 0.025 0.000 1.609 115 N CA -0.648 52.415 53.050 0.021 0.000 0.811 115 N CB 1.146 39.640 38.487 0.013 0.000 2.184 115 N HN 0.268 nan 8.380 nan 0.000 0.577 116 S N -0.743 114.969 115.700 0.019 0.000 2.402 116 S HA 0.009 4.480 4.470 0.002 0.000 0.229 116 S C 1.371 175.982 174.600 0.018 0.000 1.021 116 S CA 0.870 59.081 58.200 0.019 0.000 0.974 116 S CB -0.370 62.839 63.200 0.014 0.000 0.800 116 S HN 0.411 nan 8.310 nan 0.000 0.484 117 R N -0.073 120.436 120.500 0.015 0.000 2.254 117 R HA 0.226 4.567 4.340 0.002 0.000 0.195 117 R C -0.292 176.019 176.300 0.018 0.000 0.957 117 R CA 0.315 56.422 56.100 0.012 0.000 1.024 117 R CB 0.354 30.660 30.300 0.010 0.000 0.952 117 R HN 0.245 nan 8.270 nan 0.000 0.484 118 V N 1.566 121.497 119.914 0.028 0.000 2.357 118 V HA 0.569 4.690 4.120 0.002 0.000 0.281 118 V C -0.453 175.676 176.094 0.058 0.000 1.015 118 V CA -0.737 61.589 62.300 0.043 0.000 0.827 118 V CB 1.250 33.096 31.823 0.040 0.000 1.018 118 V HN 0.211 nan 8.190 nan 0.000 0.432 119 A N 3.565 126.434 122.820 0.082 0.000 2.515 119 A HA 0.962 5.283 4.320 0.002 0.000 0.296 119 A C -0.035 177.642 177.584 0.155 0.000 1.094 119 A CA -0.432 51.667 52.037 0.105 0.000 0.718 119 A CB 2.044 21.107 19.000 0.105 0.000 1.307 119 A HN 0.874 nan 8.150 nan 0.000 0.408 120 S N -0.016 115.762 115.700 0.131 0.000 2.672 120 S HA 0.714 5.185 4.470 0.002 0.000 0.276 120 S C -0.321 174.345 174.600 0.110 0.000 1.207 120 S CA -0.384 57.895 58.200 0.131 0.000 1.002 120 S CB 1.091 64.346 63.200 0.091 0.000 0.998 120 S HN 1.195 nan 8.310 nan 0.000 0.542 121 I N 1.167 121.760 120.570 0.037 0.000 2.441 121 I HA 0.482 4.653 4.170 0.002 0.000 0.295 121 I C -0.131 175.942 176.117 -0.073 0.000 0.994 121 I CA -0.196 61.032 61.300 -0.120 0.000 1.144 121 I CB 1.837 39.559 38.000 -0.464 0.000 1.314 121 I HN 0.787 nan 8.210 nan 0.000 0.445 122 S N 6.530 122.189 115.700 -0.069 0.000 2.592 122 S HA 0.489 4.961 4.470 0.002 0.000 0.271 122 S C -0.119 174.456 174.600 -0.042 0.000 1.326 122 S CA -0.544 57.633 58.200 -0.039 0.000 1.024 122 S CB 0.473 63.656 63.200 -0.028 0.000 0.921 122 S HN 0.488 nan 8.310 nan 0.000 0.527 123 L N 3.988 125.200 121.223 -0.018 0.000 2.395 123 L HA 0.373 4.714 4.340 0.002 0.000 0.269 123 L C -1.748 175.120 176.870 -0.004 0.000 1.133 123 L CA -1.897 52.942 54.840 -0.002 0.000 0.812 123 L CB 0.310 42.375 42.059 0.011 0.000 1.125 123 L HN 0.406 nan 8.230 nan 0.000 0.452 124 P HA 0.139 nan 4.420 nan 0.000 0.274 124 P C -0.670 176.631 177.300 0.001 0.000 1.237 124 P CA -0.329 62.769 63.100 -0.003 0.000 0.793 124 P CB 1.070 32.770 31.700 -0.000 0.000 0.977 128 c N 2.369 120.944 118.600 -0.042 0.000 2.452 128 c HA 0.856 5.427 4.570 0.002 0.000 0.379 128 c C 1.416 175.448 174.090 -0.097 0.000 1.275 128 c CA 0.144 56.435 56.329 -0.063 0.000 2.056 128 c CB -0.090 42.387 42.510 -0.055 0.000 2.506 128 c HN 1.107 nan 8.230 nan 0.000 0.560 129 A N 3.697 126.427 122.820 -0.151 0.000 2.407 129 A HA 0.549 4.870 4.320 0.002 0.000 0.248 129 A C 0.481 177.948 177.584 -0.193 0.000 1.082 129 A CA 0.045 51.975 52.037 -0.179 0.000 0.785 129 A CB 0.244 19.100 19.000 -0.241 0.000 1.020 129 A HN 0.904 nan 8.150 nan 0.000 0.489 133 G N 0.330 109.079 108.800 -0.085 0.000 2.232 133 G HA2 -0.073 3.888 3.960 0.002 0.000 0.226 133 G HA3 -0.073 3.888 3.960 0.002 0.000 0.226 133 G C 0.499 175.354 174.900 -0.075 0.000 0.996 133 G CA 0.539 45.597 45.100 -0.071 0.000 0.626 133 G HN 1.700 nan 8.290 nan 0.000 0.509 134 T N 3.424 117.921 114.554 -0.095 0.000 2.870 134 T HA 0.464 4.816 4.350 0.002 0.000 0.300 134 T C 0.250 174.896 174.700 -0.089 0.000 0.989 134 T CA 0.095 62.140 62.100 -0.092 0.000 1.139 134 T CB 1.298 70.095 68.868 -0.118 0.000 0.920 134 T HN 0.280 nan 8.240 nan 0.000 0.537 135 Q N 1.681 121.445 119.800 -0.060 0.000 2.288 135 Q HA 0.395 4.736 4.340 0.002 0.000 0.254 135 Q C -0.474 175.501 176.000 -0.040 0.000 0.932 135 Q CA -0.144 55.634 55.803 -0.042 0.000 0.902 135 Q CB 1.141 29.873 28.738 -0.011 0.000 1.203 135 Q HN 0.722 nan 8.270 nan 0.000 0.415 136 c N 1.778 120.356 118.600 -0.037 0.000 2.971 136 c HA 0.612 5.184 4.570 0.002 0.000 0.310 136 c C -0.559 173.533 174.090 0.003 0.000 1.285 136 c CA -0.897 55.413 56.329 -0.031 0.000 1.593 136 c CB 1.526 43.996 42.510 -0.067 0.000 2.076 136 c HN 0.764 nan 8.230 nan 0.000 0.472 137 L N 2.280 123.514 121.223 0.019 0.000 2.296 137 L HA 0.739 5.080 4.340 0.002 0.000 0.286 137 L C -0.829 176.055 176.870 0.023 0.000 1.023 137 L CA -0.013 54.853 54.840 0.044 0.000 0.812 137 L CB 0.407 42.516 42.059 0.082 0.000 1.223 137 L HN 0.583 nan 8.230 nan 0.000 0.421 138 I N 4.177 124.746 120.570 -0.001 0.000 2.474 138 I HA 0.634 4.806 4.170 0.002 0.000 0.294 138 I C -0.340 175.749 176.117 -0.047 0.000 1.005 138 I CA -0.344 60.952 61.300 -0.007 0.000 1.113 138 I CB 2.055 40.052 38.000 -0.005 0.000 1.289 138 I HN 0.742 nan 8.210 nan 0.000 0.436 139 S N 3.185 118.855 115.700 -0.051 0.000 2.588 139 S HA 1.012 5.483 4.470 0.002 0.000 0.275 139 S C -0.538 173.956 174.600 -0.177 0.000 1.130 139 S CA -0.756 57.343 58.200 -0.168 0.000 0.855 139 S CB 2.496 65.556 63.200 -0.234 0.000 1.116 139 S HN 1.127 nan 8.310 nan 0.000 0.472 140 G N -0.398 108.206 108.800 -0.326 0.000 2.316 140 G HA2 0.388 4.349 3.960 0.002 0.000 0.296 140 G HA3 0.388 4.349 3.960 0.002 0.000 0.296 140 G C -1.382 173.302 174.900 -0.361 0.000 1.399 140 G CA -0.809 44.120 45.100 -0.285 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.212 122.486 121.300 -0.044 0.000 3.194 141 W HA 0.384 5.047 4.660 0.005 0.000 0.408 141 W C 1.102 177.670 176.519 0.081 0.000 1.072 141 W CA -0.103 57.186 57.345 -0.093 0.000 1.953 141 W CB 0.794 30.014 29.460 -0.400 0.000 1.091 141 W HN 0.807 nan 8.180 nan 0.000 0.699 142 G N 1.244 110.214 108.800 0.283 0.000 2.653 142 G HA2 -0.076 3.886 3.960 0.002 0.000 0.265 142 G HA3 -0.076 3.886 3.960 0.002 0.000 0.265 142 G C 0.066 175.001 174.900 0.059 0.000 1.237 142 G CA -0.402 44.878 45.100 0.301 0.000 0.946 142 G HN -0.016 nan 8.290 nan 0.000 0.522 143 N N -0.970 117.621 118.700 -0.182 0.000 2.356 143 N HA -0.019 4.722 4.740 0.002 0.000 0.252 143 N C 1.486 176.848 175.510 -0.248 0.000 1.241 143 N CA 0.874 53.564 53.050 -0.599 0.000 0.861 143 N CB 0.871 39.046 38.487 -0.519 0.000 1.075 143 N HN 0.478 nan 8.380 nan 0.000 0.461 144 T N -0.812 113.602 114.554 -0.234 0.000 3.069 144 T HA 0.233 4.584 4.350 0.002 0.000 0.252 144 T C 0.202 174.848 174.700 -0.089 0.000 1.053 144 T CA 0.002 62.033 62.100 -0.116 0.000 0.964 144 T CB 0.147 68.966 68.868 -0.082 0.000 1.005 144 T HN 0.194 nan 8.240 nan 0.000 0.532 145 K N 2.016 122.349 120.400 -0.111 0.000 2.182 145 K HA 0.443 4.764 4.320 0.002 0.000 0.262 145 K C 1.004 177.576 176.600 -0.046 0.000 0.957 145 K CA -0.167 56.080 56.287 -0.067 0.000 0.842 145 K CB 1.925 34.387 32.500 -0.063 0.000 1.099 145 K HN 0.241 nan 8.250 nan 0.000 0.438 146 S N -0.071 115.615 115.700 -0.024 0.000 2.470 146 S HA 0.056 4.528 4.470 0.002 0.000 0.225 146 S C 0.484 175.083 174.600 -0.003 0.000 1.006 146 S CA 0.073 58.268 58.200 -0.009 0.000 0.934 146 S CB 0.236 63.435 63.200 -0.002 0.000 0.778 146 S HN 0.352 nan 8.310 nan 0.000 0.517 147 S N 0.689 116.386 115.700 -0.006 0.000 2.672 147 S HA 0.721 5.192 4.470 0.002 0.000 0.291 147 S C 0.118 174.717 174.600 -0.001 0.000 1.145 147 S CA -0.242 57.959 58.200 0.001 0.000 1.013 147 S CB 1.218 64.420 63.200 0.003 0.000 1.017 147 S HN 1.112 nan 8.310 nan 0.000 0.487 148 G N 2.202 111.006 108.800 0.006 0.000 2.698 148 G HA2 0.044 4.006 3.960 0.002 0.000 0.225 148 G HA3 0.044 4.006 3.960 0.002 0.000 0.225 148 G C -0.422 174.477 174.900 -0.001 0.000 1.345 148 G CA -0.351 44.755 45.100 0.010 0.000 0.871 148 G HN 1.406 nan 8.290 nan 0.000 0.540 149 T N -3.394 111.165 114.554 0.008 0.000 2.912 149 T HA 0.810 5.161 4.350 0.002 0.000 0.299 149 T C -0.429 174.252 174.700 -0.031 0.000 1.052 149 T CA 0.359 62.444 62.100 -0.024 0.000 0.996 149 T CB 2.080 71.022 68.868 0.123 0.000 1.070 149 T HN 2.205 nan 8.240 nan 0.000 0.465 150 S N 1.692 117.288 115.700 -0.172 0.000 2.545 150 S HA 0.446 4.918 4.470 0.002 0.000 0.259 150 S C -1.908 172.566 174.600 -0.210 0.000 1.092 150 S CA -0.732 57.420 58.200 -0.080 0.000 1.054 150 S CB 0.255 63.426 63.200 -0.048 0.000 1.146 150 S HN 0.654 nan 8.310 nan 0.000 0.447 151 Y N 5.096 125.430 120.300 0.056 0.000 2.341 151 Y HA 0.462 5.014 4.550 0.003 0.000 0.340 151 Y C -1.503 174.441 175.900 0.074 0.000 0.997 151 Y CA -1.464 56.681 58.100 0.075 0.000 1.149 151 Y CB 0.966 39.478 38.460 0.087 0.000 1.171 151 Y HN 0.475 nan 8.280 nan 0.000 0.494 152 P HA 0.134 nan 4.420 nan 0.000 0.276 152 P C -0.522 176.907 177.300 0.215 0.000 1.244 152 P CA -0.283 62.907 63.100 0.151 0.000 0.801 152 P CB 1.772 33.531 31.700 0.098 0.000 1.006 153 D N -0.318 120.186 120.400 0.173 0.000 2.366 153 D HA 0.053 4.694 4.640 0.002 0.000 0.205 153 D C 0.744 177.205 176.300 0.268 0.000 1.022 153 D CA 0.577 54.672 54.000 0.158 0.000 0.868 153 D CB 0.540 41.390 40.800 0.084 0.000 0.953 153 D HN 0.257 nan 8.370 nan 0.000 0.514 154 V N -0.640 119.436 119.914 0.270 0.000 2.850 154 V HA 0.445 4.566 4.120 0.002 0.000 0.315 154 V C 0.016 176.173 176.094 0.105 0.000 1.064 154 V CA -1.274 61.188 62.300 0.270 0.000 0.979 154 V CB 2.011 33.903 31.823 0.116 0.000 1.039 154 V HN -0.179 nan 8.190 nan 0.000 0.452 155 L N 3.409 124.558 121.223 -0.124 0.000 2.455 155 L HA 0.376 4.717 4.340 0.002 0.000 0.272 155 L C 0.244 176.859 176.870 -0.425 0.000 1.174 155 L CA 0.741 55.167 54.840 -0.691 0.000 0.869 155 L CB -0.155 41.480 42.059 -0.706 0.000 1.130 155 L HN 0.733 nan 8.230 nan 0.000 0.474 156 K N 3.971 124.099 120.400 -0.453 0.000 2.156 156 K HA 0.501 4.822 4.320 0.002 0.000 0.254 156 K C -0.992 175.357 176.600 -0.419 0.000 0.950 156 K CA -0.412 55.666 56.287 -0.347 0.000 0.849 156 K CB 1.672 34.034 32.500 -0.231 0.000 1.100 156 K HN 0.594 nan 8.250 nan 0.000 0.434 157 c N 1.847 120.095 118.600 -0.587 0.000 2.614 157 c HA 0.696 5.268 4.570 0.002 0.000 0.320 157 c C -0.940 172.783 174.090 -0.613 0.000 1.200 157 c CA -0.787 55.137 56.329 -0.676 0.000 1.700 157 c CB 1.281 43.220 42.510 -0.951 0.000 2.275 157 c HN 0.733 nan 8.230 nan 0.000 0.492 158 L N 2.627 123.701 121.223 -0.247 0.000 2.493 158 L HA 0.505 4.846 4.340 0.002 0.000 0.265 158 L C -1.064 175.875 176.870 0.115 0.000 0.954 158 L CA -0.208 54.633 54.840 0.003 0.000 0.844 158 L CB 1.266 43.343 42.059 0.030 0.000 1.302 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 K N 4.191 124.728 120.400 0.230 0.000 2.211 159 K HA 0.868 5.189 4.320 0.002 0.000 0.275 159 K C -0.905 175.820 176.600 0.209 0.000 1.024 159 K CA -0.434 55.968 56.287 0.191 0.000 0.887 159 K CB 1.662 34.281 32.500 0.198 0.000 1.084 159 K HN 0.711 nan 8.250 nan 0.000 0.463 160 A N 4.291 127.167 122.820 0.093 0.000 2.520 160 A HA 0.567 4.888 4.320 0.002 0.000 0.298 160 A C -2.812 174.698 177.584 -0.123 0.000 1.051 160 A CA -1.490 50.536 52.037 -0.019 0.000 0.690 160 A CB 1.589 20.585 19.000 -0.007 0.000 1.281 160 A HN 0.442 nan 8.150 nan 0.000 0.402 161 P HA 0.497 nan 4.420 nan 0.000 0.286 161 P C -0.584 176.625 177.300 -0.152 0.000 1.261 161 P CA -0.323 62.672 63.100 -0.176 0.000 0.821 161 P CB 1.041 32.629 31.700 -0.186 0.000 1.013 162 I N 2.447 122.942 120.570 -0.125 0.000 2.496 162 I HA 0.110 4.281 4.170 0.002 0.000 0.285 162 I C 0.859 176.935 176.117 -0.068 0.000 1.080 162 I CA -0.289 60.954 61.300 -0.096 0.000 1.404 162 I CB 0.170 38.021 38.000 -0.248 0.000 1.403 162 I HN 0.125 nan 8.210 nan 0.000 0.539 163 L N 5.279 126.500 121.223 -0.003 0.000 2.399 163 L HA 0.347 4.688 4.340 0.002 0.000 0.265 163 L C 0.614 177.488 176.870 0.005 0.000 1.089 163 L CA -0.632 54.201 54.840 -0.011 0.000 0.802 163 L CB 1.366 43.426 42.059 0.001 0.000 1.180 163 L HN 0.651 nan 8.230 nan 0.000 0.454 164 S N -1.007 114.690 115.700 -0.004 0.000 2.585 164 S HA 0.069 4.540 4.470 0.002 0.000 0.273 164 S C 0.505 175.118 174.600 0.022 0.000 1.339 164 S CA -0.784 57.417 58.200 0.002 0.000 1.028 164 S CB 1.073 64.270 63.200 -0.005 0.000 0.906 164 S HN 0.580 nan 8.310 nan 0.000 0.528 165 D N 1.862 122.279 120.400 0.029 0.000 2.149 165 D HA -0.134 4.507 4.640 0.002 0.000 0.198 165 D C 2.287 178.606 176.300 0.032 0.000 0.990 165 D CA 1.880 55.905 54.000 0.042 0.000 0.839 165 D CB -0.514 40.312 40.800 0.044 0.000 0.948 165 D HN 0.759 nan 8.370 nan 0.000 0.460 166 S N 0.985 116.698 115.700 0.022 0.000 2.356 166 S HA -0.172 4.300 4.470 0.002 0.000 0.223 166 S C 2.187 176.797 174.600 0.017 0.000 1.032 166 S CA 1.751 59.962 58.200 0.018 0.000 1.005 166 S CB -0.550 62.657 63.200 0.012 0.000 0.867 166 S HN 0.283 nan 8.310 nan 0.000 0.449 167 S N 0.423 116.131 115.700 0.014 0.000 2.423 167 S HA -0.104 4.367 4.470 0.002 0.000 0.231 167 S C 2.086 176.695 174.600 0.015 0.000 1.014 167 S CA 0.796 59.003 58.200 0.012 0.000 0.965 167 S CB -1.287 61.917 63.200 0.007 0.000 0.785 167 S HN 0.685 nan 8.310 nan 0.000 0.495 168 c N 2.045 120.656 118.600 0.018 0.000 2.543 168 c HA 0.157 4.728 4.570 0.002 0.000 0.281 168 c C 2.718 176.821 174.090 0.022 0.000 1.276 168 c CA 0.987 57.325 56.329 0.016 0.000 1.700 168 c CB -1.086 41.435 42.510 0.019 0.000 2.093 168 c HN 0.662 nan 8.230 nan 0.000 0.488 169 K N 0.605 121.024 120.400 0.031 0.000 2.074 169 K HA -0.186 4.135 4.320 0.002 0.000 0.209 169 K C 2.250 178.869 176.600 0.032 0.000 1.048 169 K CA 1.838 58.148 56.287 0.039 0.000 0.926 169 K CB -0.470 32.053 32.500 0.040 0.000 0.713 169 K HN 0.528 nan 8.250 nan 0.000 0.444 170 S N 0.037 115.753 115.700 0.026 0.000 2.419 170 S HA -0.093 4.379 4.470 0.002 0.000 0.233 170 S C 1.824 176.437 174.600 0.022 0.000 1.016 170 S CA 1.075 59.288 58.200 0.022 0.000 0.974 170 S CB -0.045 63.166 63.200 0.018 0.000 0.786 170 S HN 0.391 nan 8.310 nan 0.000 0.492 171 A N 0.838 123.672 122.820 0.022 0.000 1.887 171 A HA 0.160 4.481 4.320 0.002 0.000 0.210 171 A C 2.307 179.907 177.584 0.026 0.000 1.221 171 A CA 1.185 53.235 52.037 0.022 0.000 0.635 171 A CB -0.849 18.162 19.000 0.018 0.000 0.881 171 A HN 0.700 nan 8.150 nan 0.000 0.456 172 S N -0.392 115.324 115.700 0.028 0.000 2.496 172 S HA 0.016 4.487 4.470 0.002 0.000 0.224 172 S C 1.291 175.926 174.600 0.057 0.000 0.996 172 S CA 1.308 59.532 58.200 0.040 0.000 0.927 172 S CB -0.278 62.942 63.200 0.033 0.000 0.774 172 S HN 1.878 nan 8.310 nan 0.000 0.524 173 S N 0.192 115.923 115.700 0.052 0.000 2.868 173 S HA -0.274 4.197 4.470 0.002 0.000 0.270 173 S C 0.556 175.199 174.600 0.072 0.000 1.300 173 S CA 0.779 59.010 58.200 0.052 0.000 1.362 173 S CB -2.604 60.621 63.200 0.041 0.000 1.685 173 S HN 1.765 nan 8.310 nan 0.000 0.682 174 A N 1.347 124.234 122.820 0.111 0.000 2.366 174 A HA 0.653 4.974 4.320 0.002 0.000 0.250 174 A C 0.627 178.311 177.584 0.166 0.000 1.099 174 A CA 0.115 52.253 52.037 0.170 0.000 0.794 174 A CB 0.065 19.267 19.000 0.338 0.000 1.056 174 A HN 0.807 nan 8.150 nan 0.000 0.499 175 I N 1.634 122.297 120.570 0.155 0.000 2.322 175 I HA 0.126 4.297 4.170 0.002 0.000 0.292 175 I C -0.670 175.574 176.117 0.212 0.000 1.060 175 I CA -0.024 61.348 61.300 0.120 0.000 1.309 175 I CB 0.297 38.317 38.000 0.033 0.000 1.415 175 I HN 0.293 nan 8.210 nan 0.000 0.492 176 I N 6.304 126.982 120.570 0.180 0.000 2.355 176 I HA 0.222 4.393 4.170 0.002 0.000 0.288 176 I C 0.809 177.005 176.117 0.132 0.000 0.999 176 I CA -0.334 61.084 61.300 0.196 0.000 1.163 176 I CB 1.361 39.443 38.000 0.137 0.000 1.316 176 I HN 0.514 nan 8.210 nan 0.000 0.454 177 T N 1.568 116.204 114.554 0.137 0.000 2.810 177 T HA 0.198 4.550 4.350 0.002 0.000 0.277 177 T C 1.313 176.069 174.700 0.092 0.000 0.973 177 T CA -0.092 62.064 62.100 0.093 0.000 0.949 177 T CB 1.018 69.934 68.868 0.079 0.000 1.075 177 T HN 0.589 nan 8.240 nan 0.000 0.537 178 S N 0.127 115.865 115.700 0.063 0.000 2.507 178 S HA -0.052 4.419 4.470 0.002 0.000 0.235 178 S C 1.038 175.677 174.600 0.064 0.000 0.988 178 S CA 0.176 58.409 58.200 0.054 0.000 0.944 178 S CB -0.617 62.596 63.200 0.021 0.000 0.762 178 S HN 0.706 nan 8.310 nan 0.000 0.526 179 N N 0.887 119.639 118.700 0.086 0.000 2.251 179 N HA 0.382 5.124 4.740 0.002 0.000 0.217 179 N C -0.374 175.258 175.510 0.203 0.000 1.124 179 N CA 0.241 53.366 53.050 0.125 0.000 0.843 179 N CB 0.268 38.847 38.487 0.154 0.000 1.024 179 N HN 0.536 nan 8.380 nan 0.000 0.501 180 M N 0.141 119.851 119.600 0.183 0.000 2.631 180 M HA 0.510 4.991 4.480 0.002 0.000 0.288 180 M C -1.380 175.051 176.300 0.220 0.000 1.260 180 M CA -1.054 54.338 55.300 0.154 0.000 0.842 180 M CB 2.644 35.332 32.600 0.146 0.000 1.743 180 M HN -0.042 nan 8.290 nan 0.000 0.461 181 F N -1.054 118.950 119.950 0.090 0.000 2.641 181 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 181 F C -1.712 174.134 175.800 0.077 0.000 1.105 181 F CA -1.424 56.614 58.000 0.063 0.000 0.964 181 F CB 0.610 39.643 39.000 0.054 0.000 1.294 181 F HN 0.553 nan 8.300 nan 0.000 0.442 182 c N 2.384 121.154 118.600 0.283 0.000 2.370 182 c HA 0.943 5.515 4.570 0.002 0.000 0.354 182 c C 0.197 174.477 174.090 0.316 0.000 1.218 182 c CA -0.201 56.226 56.329 0.164 0.000 2.154 182 c CB 0.484 43.017 42.510 0.039 0.000 2.391 182 c HN 1.110 nan 8.230 nan 0.000 0.540 183 A N 2.048 125.036 122.820 0.279 0.000 2.499 183 A HA 0.649 4.970 4.320 0.002 0.000 0.280 183 A C -1.374 176.257 177.584 0.079 0.000 1.135 183 A CA -0.375 51.751 52.037 0.148 0.000 0.744 183 A CB 0.235 19.261 19.000 0.042 0.000 1.213 183 A HN 0.772 nan 8.150 nan 0.000 0.434 184 Y N 2.427 122.750 120.300 0.038 0.000 2.313 184 Y HA 0.318 4.868 4.550 0.000 0.000 0.332 184 Y C 1.329 177.241 175.900 0.021 0.000 1.071 184 Y CA -0.545 57.571 58.100 0.027 0.000 1.169 184 Y CB 1.067 39.541 38.460 0.023 0.000 1.192 184 Y HN 0.623 nan 8.280 nan 0.000 0.487 185 L N 1.564 122.862 121.223 0.126 0.000 2.275 185 L HA -0.120 4.222 4.340 0.002 0.000 0.215 185 L C 1.154 178.076 176.870 0.087 0.000 1.119 185 L CA 1.077 55.965 54.840 0.081 0.000 0.790 185 L CB -0.149 41.941 42.059 0.051 0.000 0.919 185 L HN 0.691 nan 8.230 nan 0.000 0.443 186 E N 0.305 120.574 120.200 0.116 0.000 2.427 186 E HA 0.128 4.479 4.350 0.002 0.000 0.196 186 E C 0.839 177.477 176.600 0.063 0.000 1.028 186 E CA 0.486 56.932 56.400 0.077 0.000 0.864 186 E CB 0.017 29.758 29.700 0.067 0.000 0.813 186 E HN 0.369 nan 8.360 nan 0.000 0.514 187 G N 2.011 110.867 108.800 0.092 0.000 3.396 187 G HA2 -0.286 3.675 3.960 0.002 0.000 0.682 187 G HA3 -0.286 3.675 3.960 0.002 0.000 0.682 187 G C -0.882 174.036 174.900 0.031 0.000 0.924 187 G CA -0.253 44.886 45.100 0.066 0.000 0.770 187 G HN 0.153 nan 8.290 nan 0.000 0.484 188 K N 0.552 120.952 120.400 0.001 0.000 7.219 188 K HA -0.024 4.298 4.320 0.002 0.000 0.683 188 K C -0.264 176.426 176.600 0.149 0.000 2.548 188 K CA 1.612 57.922 56.287 0.038 0.000 1.868 188 K CB -0.078 32.382 32.500 -0.067 0.000 1.932 188 K HN 1.183 nan 8.250 nan 0.000 0.297 189 D N -0.192 120.277 120.400 0.116 0.000 2.807 189 D HA 0.225 4.867 4.640 0.002 0.000 0.279 189 D C -1.123 175.238 176.300 0.101 0.000 1.247 189 D CA 0.185 54.262 54.000 0.129 0.000 0.749 189 D CB 1.076 41.930 40.800 0.090 0.000 1.264 189 D HN 0.360 nan 8.370 nan 0.000 0.421 190 S N -0.351 115.424 115.700 0.125 0.000 2.669 190 S HA 0.773 5.244 4.470 0.002 0.000 0.270 190 S C 0.125 174.762 174.600 0.062 0.000 1.225 190 S CA -0.464 57.800 58.200 0.106 0.000 0.991 190 S CB 1.497 64.800 63.200 0.172 0.000 0.987 190 S HN 0.732 nan 8.310 nan 0.000 0.552 191 c N -0.139 118.502 118.600 0.069 0.000 3.311 191 c HA 0.481 5.052 4.570 0.002 0.000 0.366 191 c C -0.917 173.245 174.090 0.120 0.000 1.694 191 c CA -0.501 55.868 56.329 0.066 0.000 1.244 191 c CB 1.233 43.760 42.510 0.028 0.000 2.038 191 c HN 0.982 nan 8.230 nan 0.000 0.436 192 Q N 0.411 120.295 119.800 0.140 0.000 2.286 192 Q HA 0.349 4.690 4.340 0.002 0.000 0.290 192 Q C 0.992 177.187 176.000 0.326 0.000 1.049 192 Q CA 1.902 57.839 55.803 0.224 0.000 0.923 192 Q CB 0.457 29.341 28.738 0.243 0.000 1.183 192 Q HN 1.700 nan 8.270 nan 0.000 0.383 193 G N 4.532 113.529 108.800 0.328 0.000 2.213 193 G HA2 -0.209 3.752 3.960 0.002 0.000 0.236 193 G HA3 -0.209 3.752 3.960 0.002 0.000 0.236 193 G C 0.419 175.553 174.900 0.391 0.000 0.991 193 G CA 0.274 45.614 45.100 0.401 0.000 0.629 193 G HN 0.664 nan 8.290 nan 0.000 0.517 194 D N 0.948 121.515 120.400 0.279 0.000 2.354 194 D HA 0.210 4.851 4.640 0.002 0.000 0.209 194 D C 1.354 177.771 176.300 0.195 0.000 1.015 194 D CA 0.653 54.788 54.000 0.225 0.000 0.867 194 D CB 0.153 41.049 40.800 0.159 0.000 0.933 194 D HN 0.355 nan 8.370 nan 0.000 0.520 195 S N -0.405 115.415 115.700 0.200 0.000 2.573 195 S HA 0.276 4.747 4.470 0.002 0.000 0.297 195 S C 1.577 176.223 174.600 0.077 0.000 1.280 195 S CA 0.867 59.178 58.200 0.185 0.000 1.061 195 S CB 0.862 64.251 63.200 0.314 0.000 0.812 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 G N 2.108 110.944 108.800 0.059 0.000 2.225 196 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 196 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 196 G C 0.466 175.416 174.900 0.083 0.000 0.988 196 G CA 0.012 45.124 45.100 0.019 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.527 197 G N 0.923 109.797 108.800 0.123 0.000 2.667 197 G HA2 0.540 4.501 3.960 0.002 0.000 0.250 197 G HA3 0.540 4.501 3.960 0.002 0.000 0.250 197 G C -1.759 173.233 174.900 0.154 0.000 1.212 197 G CA -0.026 45.159 45.100 0.141 0.000 0.874 197 G HN 0.407 nan 8.290 nan 0.000 0.561 198 P HA 0.365 nan 4.420 nan 0.000 0.284 198 P C -0.915 176.454 177.300 0.116 0.000 1.258 198 P CA -0.483 62.709 63.100 0.154 0.000 0.824 198 P CB 2.025 33.862 31.700 0.228 0.000 1.038 199 V N 3.083 123.042 119.914 0.076 0.000 2.380 199 V HA 0.200 4.322 4.120 0.002 0.000 0.286 199 V C 0.168 176.271 176.094 0.016 0.000 1.015 199 V CA -0.648 61.658 62.300 0.011 0.000 0.834 199 V CB 1.764 33.565 31.823 -0.037 0.000 1.009 199 V HN 0.272 nan 8.190 nan 0.000 0.428 200 V N 4.084 123.999 119.914 0.002 0.000 2.435 200 V HA 0.540 4.661 4.120 0.002 0.000 0.290 200 V C -0.197 175.879 176.094 -0.029 0.000 1.030 200 V CA -0.284 61.993 62.300 -0.038 0.000 0.881 200 V CB 1.680 33.468 31.823 -0.058 0.000 0.983 200 V HN 0.985 nan 8.190 nan 0.000 0.445 201 c N 2.473 121.043 118.600 -0.050 0.000 2.535 201 c HA 0.573 5.144 4.570 0.002 0.000 0.319 201 c C 0.795 174.854 174.090 -0.050 0.000 1.171 201 c CA -0.851 55.446 56.329 -0.054 0.000 1.394 201 c CB 0.727 43.184 42.510 -0.089 0.000 1.990 201 c HN 0.989 nan 8.230 nan 0.000 0.466 202 S N 1.061 116.739 115.700 -0.036 0.000 3.641 202 S HA -0.113 4.358 4.470 0.002 0.000 0.346 202 S C 1.233 175.816 174.600 -0.029 0.000 1.074 202 S CA 1.716 59.898 58.200 -0.030 0.000 1.026 202 S CB -1.457 61.721 63.200 -0.038 0.000 0.908 202 S HN 2.564 nan 8.310 nan 0.000 0.479 203 G N -0.604 108.180 108.800 -0.026 0.000 2.166 203 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 203 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 203 G C 0.034 174.891 174.900 -0.071 0.000 0.986 203 G CA 1.088 46.168 45.100 -0.033 0.000 0.683 203 G HN 0.579 nan 8.290 nan 0.000 0.527 210 Q N 2.456 122.278 119.800 0.037 0.000 2.378 210 Q HA 0.526 4.868 4.340 0.002 0.000 0.216 210 Q C 0.558 176.726 176.000 0.280 0.000 0.892 210 Q CA 0.806 56.661 55.803 0.086 0.000 0.931 210 Q CB 1.853 30.573 28.738 -0.031 0.000 1.086 210 Q HN 0.790 nan 8.270 nan 0.000 0.528 211 G N 0.087 109.054 108.800 0.278 0.000 2.684 211 G HA2 0.655 4.616 3.960 0.002 0.000 0.290 211 G HA3 0.655 4.616 3.960 0.002 0.000 0.290 211 G C -1.467 173.556 174.900 0.206 0.000 1.425 211 G CA -0.604 44.697 45.100 0.336 0.000 0.822 211 G HN 0.013 nan 8.290 nan 0.000 0.482 212 I N 0.596 121.287 120.570 0.202 0.000 2.498 212 I HA 0.271 4.442 4.170 0.002 0.000 0.290 212 I C -0.010 176.255 176.117 0.248 0.000 1.032 212 I CA -1.109 60.304 61.300 0.189 0.000 1.073 212 I CB 2.379 40.454 38.000 0.126 0.000 1.251 212 I HN 0.161 nan 8.210 nan 0.000 0.426 213 V N 5.079 125.157 119.914 0.274 0.000 2.475 213 V HA -0.047 4.075 4.120 0.002 0.000 0.292 213 V C 0.898 177.043 176.094 0.085 0.000 1.003 213 V CA 0.774 63.184 62.300 0.183 0.000 1.120 213 V CB 0.646 32.589 31.823 0.200 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.384 121.034 115.700 -0.084 0.000 2.942 214 S HA 0.327 4.798 4.470 0.002 0.000 0.220 214 S C 0.103 174.813 174.600 0.183 0.000 0.945 214 S CA 0.044 58.334 58.200 0.150 0.000 0.851 214 S CB 0.487 63.787 63.200 0.166 0.000 0.820 214 S HN 0.871 nan 8.310 nan 0.000 0.624 215 W N -0.163 121.005 121.300 -0.220 0.000 2.961 215 W HA 0.663 5.329 4.660 0.010 0.000 0.368 215 W C -0.441 175.958 176.519 -0.200 0.000 1.213 215 W CA -0.514 56.713 57.345 -0.197 0.000 1.173 215 W CB 0.337 29.691 29.460 -0.178 0.000 1.487 215 W HN 0.564 nan 8.180 nan 0.000 0.585 216 G N 0.115 109.003 108.800 0.147 0.000 2.451 216 G HA2 0.423 4.384 3.960 0.002 0.000 0.292 216 G HA3 0.423 4.384 3.960 0.002 0.000 0.292 216 G C -2.072 172.923 174.900 0.159 0.000 1.427 216 G CA -0.277 44.796 45.100 -0.045 0.000 0.792 216 G HN 0.654 nan 8.290 nan 0.000 0.498 220 c N 0.951 119.566 118.600 0.025 0.000 3.246 220 c HA 0.769 5.341 4.570 0.002 0.000 0.204 220 c C -0.525 173.577 174.090 0.021 0.000 1.879 220 c CA -0.615 55.726 56.329 0.020 0.000 1.318 220 c CB -0.745 41.776 42.510 0.018 0.000 2.288 220 c HN 0.593 nan 8.230 nan 0.000 0.530 221 Q N 0.353 120.170 119.800 0.028 0.000 2.852 221 Q HA 0.160 4.501 4.340 0.002 0.000 0.250 221 Q C -1.116 174.903 176.000 0.032 0.000 0.988 221 Q CA -0.394 55.425 55.803 0.026 0.000 0.905 221 Q CB 1.153 29.905 28.738 0.024 0.000 1.896 221 Q HN 0.572 nan 8.270 nan 0.000 0.464 222 K N 1.804 122.222 120.400 0.030 0.000 2.448 222 K HA 0.076 4.397 4.320 0.002 0.000 0.278 222 K C 0.145 176.764 176.600 0.032 0.000 1.009 222 K CA 0.352 56.659 56.287 0.034 0.000 0.995 222 K CB 0.268 32.784 32.500 0.028 0.000 0.917 222 K HN 0.591 nan 8.250 nan 0.000 0.481 223 N N 2.462 121.183 118.700 0.035 0.000 2.708 223 N HA -0.180 4.561 4.740 0.002 0.000 0.251 223 N C -1.277 174.245 175.510 0.020 0.000 1.123 223 N CA 1.206 54.273 53.050 0.028 0.000 0.739 223 N CB -0.643 37.859 38.487 0.026 0.000 1.113 223 N HN 0.605 nan 8.380 nan 0.000 0.561 224 K N 0.115 120.525 120.400 0.017 0.000 3.029 224 K HA 0.216 4.538 4.320 0.002 0.000 0.169 224 K C -2.467 174.120 176.600 -0.021 0.000 1.090 224 K CA -0.952 55.334 56.287 -0.001 0.000 0.883 224 K CB 1.950 34.457 32.500 0.012 0.000 1.080 224 K HN 0.055 nan 8.250 nan 0.000 0.613 225 P HA 0.042 nan 4.420 nan 0.000 0.274 225 P C 0.287 177.511 177.300 -0.126 0.000 1.246 225 P CA -0.125 62.958 63.100 -0.029 0.000 0.795 225 P CB 0.840 32.535 31.700 -0.008 0.000 1.006 226 G N 0.231 108.979 108.800 -0.087 0.000 2.491 226 G HA2 0.386 4.348 3.960 0.002 0.000 0.242 226 G HA3 0.386 4.348 3.960 0.002 0.000 0.242 226 G C -0.529 174.041 174.900 -0.550 0.000 1.266 226 G CA -0.363 44.544 45.100 -0.322 0.000 0.844 226 G HN 0.357 nan 8.290 nan 0.000 0.571 227 V N 1.893 121.194 119.914 -1.022 0.000 2.459 227 V HA 0.476 4.597 4.120 0.002 0.000 0.295 227 V C -0.895 174.507 176.094 -1.153 0.000 1.029 227 V CA -0.584 61.090 62.300 -1.044 0.000 0.874 227 V CB 0.977 31.795 31.823 -1.675 0.000 0.985 227 V HN 0.648 nan 8.190 nan 0.000 0.438 228 Y N 0.706 120.610 120.300 -0.660 0.000 2.536 228 Y HA 0.486 5.036 4.550 0.001 0.000 0.347 228 Y C 0.760 176.361 175.900 -0.499 0.000 1.000 228 Y CA -0.904 56.814 58.100 -0.637 0.000 1.051 228 Y CB 1.875 39.734 38.460 -1.002 0.000 1.259 228 Y HN 0.499 nan 8.280 nan 0.000 0.468 229 T N 2.428 116.954 114.554 -0.047 0.000 2.834 229 T HA 0.071 4.423 4.350 0.002 0.000 0.298 229 T C 0.024 174.854 174.700 0.217 0.000 0.966 229 T CA -0.516 61.644 62.100 0.100 0.000 1.141 229 T CB 0.109 69.039 68.868 0.104 0.000 0.905 229 T HN 0.369 nan 8.240 nan 0.000 0.535 230 K N 4.181 124.792 120.400 0.351 0.000 2.127 230 K HA 0.174 4.495 4.320 0.002 0.000 0.261 230 K C 1.115 177.968 176.600 0.421 0.000 1.129 230 K CA -0.312 56.258 56.287 0.472 0.000 0.993 230 K CB -0.201 32.529 32.500 0.385 0.000 1.410 230 K HN 0.391 nan 8.250 nan 0.000 0.380 231 V N 3.116 123.270 119.914 0.400 0.000 2.469 231 V HA -0.370 3.751 4.120 0.002 0.000 0.251 231 V C 2.358 178.618 176.094 0.276 0.000 1.064 231 V CA 1.949 64.478 62.300 0.381 0.000 1.066 231 V CB -1.070 30.907 31.823 0.256 0.000 0.667 231 V HN 0.997 nan 8.190 nan 0.000 0.461 232 c N 0.594 119.290 118.600 0.161 0.000 2.409 232 c HA -0.107 4.464 4.570 0.002 0.000 0.284 232 c C 2.219 176.322 174.090 0.020 0.000 1.354 232 c CA 0.740 57.114 56.329 0.075 0.000 1.787 232 c CB -1.685 40.842 42.510 0.028 0.000 1.900 232 c HN 0.606 nan 8.230 nan 0.000 0.520 233 N N 0.000 118.661 118.700 -0.065 0.000 2.463 233 N HA 0.046 4.787 4.740 0.002 0.000 0.181 233 N C 0.627 175.900 175.510 -0.395 0.000 1.078 233 N CA 0.962 53.836 53.050 -0.293 0.000 0.902 233 N CB -0.327 37.846 38.487 -0.523 0.000 0.970 233 N HN 0.758 nan 8.380 nan 0.000 0.451 234 Y N -0.822 119.563 120.300 0.142 0.000 2.531 234 Y HA 0.257 4.807 4.550 0.001 0.000 0.249 234 Y C 1.852 177.908 175.900 0.259 0.000 1.168 234 Y CA -0.326 57.920 58.100 0.244 0.000 1.226 234 Y CB 0.116 38.755 38.460 0.297 0.000 1.177 234 Y HN -0.222 nan 8.280 nan 0.000 0.527 235 V N -0.753 119.308 119.914 0.244 0.000 2.282 235 V HA -0.321 3.800 4.120 0.002 0.000 0.249 235 V C 2.190 178.360 176.094 0.126 0.000 1.057 235 V CA 2.453 64.846 62.300 0.155 0.000 1.032 235 V CB -0.746 31.127 31.823 0.083 0.000 0.645 235 V HN 0.369 nan 8.190 nan 0.000 0.447 236 S N -1.449 114.331 115.700 0.134 0.000 2.370 236 S HA -0.264 4.207 4.470 0.002 0.000 0.226 236 S C 1.504 176.191 174.600 0.145 0.000 1.033 236 S CA 1.959 60.223 58.200 0.107 0.000 1.011 236 S CB -0.472 62.790 63.200 0.103 0.000 0.852 236 S HN 0.793 nan 8.310 nan 0.000 0.457 237 W N 2.266 123.607 121.300 0.070 0.000 2.355 237 W HA -0.048 4.613 4.660 0.001 0.000 0.309 237 W C 1.689 178.213 176.519 0.008 0.000 1.206 237 W CA 0.972 58.356 57.345 0.066 0.000 1.284 237 W CB -0.598 28.970 29.460 0.179 0.000 1.145 237 W HN 0.192 nan 8.180 nan 0.000 0.502 238 I N 0.936 121.460 120.570 -0.077 0.000 2.163 238 I HA -0.373 3.798 4.170 0.002 0.000 0.243 238 I C 2.469 178.335 176.117 -0.417 0.000 1.085 238 I CA 1.883 62.947 61.300 -0.393 0.000 1.347 238 I CB -0.695 37.251 38.000 -0.090 0.000 1.044 238 I HN -0.034 nan 8.210 nan 0.000 0.408 239 K N 0.395 120.661 120.400 -0.223 0.000 2.032 239 K HA -0.226 4.095 4.320 0.002 0.000 0.209 239 K C 2.190 178.639 176.600 -0.251 0.000 1.048 239 K CA 1.510 57.670 56.287 -0.212 0.000 0.927 239 K CB -0.221 32.216 32.500 -0.105 0.000 0.712 239 K HN 0.408 nan 8.250 nan 0.000 0.441 240 Q N -0.087 119.585 119.800 -0.213 0.000 2.084 240 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 240 Q C 2.122 177.951 176.000 -0.285 0.000 0.978 240 Q CA 1.738 57.428 55.803 -0.188 0.000 0.844 240 Q CB -0.128 28.549 28.738 -0.101 0.000 0.898 240 Q HN 0.321 nan 8.270 nan 0.000 0.426 241 T N 1.328 115.596 114.554 -0.477 0.000 2.737 241 T HA -0.089 4.262 4.350 0.002 0.000 0.265 241 T C 1.868 176.212 174.700 -0.594 0.000 1.038 241 T CA 0.908 62.676 62.100 -0.553 0.000 1.144 241 T CB -0.152 68.171 68.868 -0.909 0.000 0.866 241 T HN 0.205 nan 8.240 nan 0.000 0.434 242 I N 1.308 121.393 120.570 -0.808 0.000 2.361 242 I HA -0.141 4.030 4.170 0.002 0.000 0.251 242 I C 2.752 178.612 176.117 -0.428 0.000 1.133 242 I CA 0.879 61.568 61.300 -1.019 0.000 1.413 242 I CB -0.366 37.012 38.000 -1.037 0.000 1.073 242 I HN 0.192 nan 8.210 nan 0.000 0.424 243 A N -0.466 122.180 122.820 -0.291 0.000 2.119 243 A HA -0.050 4.271 4.320 0.002 0.000 0.217 243 A C 2.058 179.598 177.584 -0.073 0.000 1.153 243 A CA 1.340 53.293 52.037 -0.140 0.000 0.692 243 A CB -0.182 18.747 19.000 -0.120 0.000 0.799 243 A HN 0.378 nan 8.150 nan 0.000 0.458 244 S N -0.138 115.513 115.700 -0.082 0.000 2.650 244 S HA 0.249 4.720 4.470 0.002 0.000 0.240 244 S C 0.129 174.749 174.600 0.034 0.000 1.007 244 S CA -0.660 57.527 58.200 -0.021 0.000 0.984 244 S CB 0.037 63.217 63.200 -0.033 0.000 0.910 244 S HN 0.550 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.196 53.050 0.243 0.000 0.885 245 N CB 0.000 38.693 38.487 0.344 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667