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 1y3v_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 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 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.214 124.131 119.914 0.005 0.000 2.394 17 V HA 0.715 4.871 4.120 0.061 0.000 0.282 17 V C 1.078 177.171 176.094 -0.002 0.000 1.031 17 V CA 0.536 62.836 62.300 -0.001 0.000 0.881 17 V CB 1.284 33.111 31.823 0.008 0.000 0.982 17 V HN 1.146 nan 8.190 nan 0.000 0.451 18 G N 3.522 112.315 108.800 -0.012 0.000 2.136 18 G HA2 -0.133 3.864 3.960 0.061 0.000 0.242 18 G HA3 -0.133 3.864 3.960 0.061 0.000 0.242 18 G C 0.429 175.329 174.900 -0.001 0.000 0.989 18 G CA 0.156 45.244 45.100 -0.019 0.000 0.682 18 G HN 1.292 nan 8.290 nan 0.000 0.522 19 G N -0.783 108.015 108.800 -0.003 0.000 2.828 19 G HA2 0.894 4.890 3.960 0.061 0.000 0.244 19 G HA3 0.894 4.890 3.960 0.061 0.000 0.244 19 G C -0.418 174.514 174.900 0.054 0.000 1.365 19 G CA -0.422 44.672 45.100 -0.009 0.000 1.041 19 G HN 1.283 nan 8.290 nan 0.000 0.560 20 Y N -3.077 117.204 120.300 -0.032 0.000 2.581 20 Y HA 0.679 5.267 4.550 0.063 0.000 0.345 20 Y C -0.101 175.773 175.900 -0.043 0.000 1.036 20 Y CA -1.390 56.691 58.100 -0.032 0.000 1.042 20 Y CB 0.638 39.082 38.460 -0.027 0.000 1.289 20 Y HN 0.409 nan 8.280 nan 0.000 0.471 21 T N 1.675 116.301 114.554 0.120 0.000 2.817 21 T HA 0.044 4.431 4.350 0.061 0.000 0.295 21 T C 0.808 175.561 174.700 0.090 0.000 0.958 21 T CA -0.128 61.994 62.100 0.037 0.000 1.157 21 T CB 0.147 69.049 68.868 0.057 0.000 0.898 21 T HN 0.918 nan 8.240 nan 0.000 0.536 22 c N 2.735 121.291 118.600 -0.072 0.000 2.446 22 c HA 0.350 4.956 4.570 0.061 0.000 0.277 22 c C 1.687 175.811 174.090 0.056 0.000 1.275 22 c CA 0.396 56.707 56.329 -0.030 0.000 1.727 22 c CB -1.611 40.805 42.510 -0.157 0.000 2.010 22 c HN 1.245 nan 8.230 nan 0.000 0.486 23 G N -0.478 108.334 108.800 0.019 0.000 2.906 23 G HA2 0.402 4.399 3.960 0.061 0.000 0.686 23 G HA3 0.402 4.399 3.960 0.061 0.000 0.686 23 G C -0.469 174.435 174.900 0.008 0.000 1.170 23 G CA -0.500 44.615 45.100 0.025 0.000 0.775 23 G HN 0.990 nan 8.290 nan 0.000 0.630 24 A N 2.414 125.246 122.820 0.020 0.000 2.548 24 A HA 0.499 4.856 4.320 0.061 0.000 0.247 24 A C 1.488 179.081 177.584 0.014 0.000 1.067 24 A CA 1.096 53.148 52.037 0.026 0.000 0.757 24 A CB -0.148 18.874 19.000 0.036 0.000 0.996 24 A HN 2.032 nan 8.150 nan 0.000 0.504 25 N N 0.864 119.569 118.700 0.009 0.000 2.741 25 N HA -0.192 4.585 4.740 0.061 0.000 0.251 25 N C 0.883 176.379 175.510 -0.023 0.000 1.112 25 N CA 1.642 54.690 53.050 -0.003 0.000 0.750 25 N CB -1.826 36.671 38.487 0.016 0.000 1.119 25 N HN 1.061 nan 8.380 nan 0.000 0.561 26 T N -3.873 110.658 114.554 -0.037 0.000 3.113 26 T HA 0.213 4.599 4.350 0.061 0.000 0.256 26 T C 0.830 175.481 174.700 -0.082 0.000 1.131 26 T CA 0.427 62.508 62.100 -0.032 0.000 1.074 26 T CB 0.405 69.269 68.868 -0.006 0.000 0.944 26 T HN 0.042 nan 8.240 nan 0.000 0.516 27 V N 3.322 123.126 119.914 -0.184 0.000 2.313 27 V HA 0.305 4.461 4.120 0.061 0.000 0.262 27 V C -1.861 173.923 176.094 -0.517 0.000 1.011 27 V CA -1.574 60.468 62.300 -0.430 0.000 0.858 27 V CB 1.255 32.789 31.823 -0.483 0.000 1.104 27 V HN 0.151 nan 8.190 nan 0.000 0.456 28 P HA -0.072 nan 4.420 nan 0.000 0.233 28 P C 0.881 178.152 177.300 -0.049 0.000 1.167 28 P CA 0.865 63.902 63.100 -0.106 0.000 0.770 28 P CB 0.003 31.717 31.700 0.024 0.000 0.837 29 Y N -1.656 118.671 120.300 0.045 0.000 2.457 29 Y HA 0.418 5.010 4.550 0.069 0.000 0.263 29 Y C 1.053 176.992 175.900 0.064 0.000 1.164 29 Y CA -1.143 56.989 58.100 0.053 0.000 1.274 29 Y CB -1.138 37.349 38.460 0.045 0.000 1.097 29 Y HN -0.157 nan 8.280 nan 0.000 0.523 30 Q N 2.759 122.432 119.800 -0.210 0.000 2.304 30 Q HA 0.438 4.815 4.340 0.061 0.000 0.260 30 Q C -0.464 175.617 176.000 0.135 0.000 0.965 30 Q CA -0.484 55.295 55.803 -0.041 0.000 0.898 30 Q CB 1.355 29.959 28.738 -0.223 0.000 1.196 30 Q HN 0.348 nan 8.270 nan 0.000 0.402 31 V N 0.894 120.926 119.914 0.196 0.000 2.960 31 V HA 0.844 5.001 4.120 0.061 0.000 0.315 31 V C -0.779 175.472 176.094 0.261 0.000 1.087 31 V CA -0.589 61.828 62.300 0.195 0.000 0.982 31 V CB 2.015 33.895 31.823 0.095 0.000 1.039 31 V HN 0.776 nan 8.190 nan 0.000 0.437 32 S N 3.473 119.226 115.700 0.088 0.000 2.449 32 S HA 0.681 5.188 4.470 0.061 0.000 0.310 32 S C -0.642 173.813 174.600 -0.242 0.000 1.096 32 S CA -0.754 57.407 58.200 -0.064 0.000 1.095 32 S CB 0.564 63.523 63.200 -0.401 0.000 1.007 32 S HN 0.817 nan 8.310 nan 0.000 0.474 33 L N 5.383 126.337 121.223 -0.450 0.000 2.276 33 L HA 0.515 4.891 4.340 0.061 0.000 0.286 33 L C 0.711 177.114 176.870 -0.778 0.000 1.061 33 L CA -0.616 53.827 54.840 -0.661 0.000 0.807 33 L CB 0.710 42.180 42.059 -0.982 0.000 1.177 33 L HN 0.698 nan 8.230 nan 0.000 0.429 38 G N 0.601 109.315 108.800 -0.144 0.000 2.175 38 G HA2 -0.137 3.860 3.960 0.061 0.000 0.244 38 G HA3 -0.137 3.860 3.960 0.061 0.000 0.244 38 G C -0.174 174.825 174.900 0.166 0.000 0.982 38 G CA 0.886 45.998 45.100 0.020 0.000 0.641 38 G HN 2.082 nan 8.290 nan 0.000 0.527 39 Y N -2.834 117.438 120.300 -0.046 0.000 2.662 39 Y HA 0.674 5.255 4.550 0.052 0.000 0.334 39 Y C -0.458 175.441 175.900 -0.002 0.000 1.185 39 Y CA -1.615 56.460 58.100 -0.042 0.000 1.074 39 Y CB 0.107 38.541 38.460 -0.043 0.000 1.330 39 Y HN 0.475 nan 8.280 nan 0.000 0.458 40 H N 2.482 121.516 119.070 -0.060 0.000 2.848 40 H HA 0.342 4.947 4.556 0.082 0.000 0.317 40 H C -0.101 175.232 175.328 0.009 0.000 1.046 40 H CA 0.459 56.404 56.048 -0.171 0.000 1.470 40 H CB 0.512 30.137 29.762 -0.227 0.000 1.483 40 H HN 0.668 nan 8.280 nan 0.000 0.548 41 F N 1.095 120.616 119.950 -0.714 0.000 2.831 41 F HA 0.441 5.005 4.527 0.062 0.000 0.334 41 F C -0.546 174.991 175.800 -0.437 0.000 1.071 41 F CA -0.712 57.043 58.000 -0.409 0.000 1.172 41 F CB 0.010 38.847 39.000 -0.272 0.000 1.054 41 F HN 0.468 nan 8.300 nan 0.000 0.572 42 c N 0.561 118.456 118.600 -1.176 0.000 3.312 42 c HA 0.756 5.363 4.570 0.061 0.000 0.332 42 c C 0.617 174.459 174.090 -0.412 0.000 1.340 42 c CA -0.545 55.432 56.329 -0.586 0.000 1.265 42 c CB 1.165 43.387 42.510 -0.481 0.000 1.563 42 c HN 0.698 nan 8.230 nan 0.000 0.471 43 G N -0.022 108.748 108.800 -0.050 0.000 2.557 43 G HA2 0.827 4.824 3.960 0.061 0.000 0.302 43 G HA3 0.827 4.824 3.960 0.061 0.000 0.302 43 G C -0.240 174.667 174.900 0.013 0.000 1.311 43 G CA 0.208 45.371 45.100 0.104 0.000 1.030 43 G HN 1.462 nan 8.290 nan 0.000 0.509 44 G N -1.903 106.945 108.800 0.080 0.000 2.495 44 G HA2 0.526 4.522 3.960 0.061 0.000 0.294 44 G HA3 0.526 4.522 3.960 0.061 0.000 0.294 44 G C -1.395 173.586 174.900 0.135 0.000 1.397 44 G CA -0.299 44.845 45.100 0.073 0.000 0.790 44 G HN 0.898 nan 8.290 nan 0.000 0.486 45 S N -0.656 115.130 115.700 0.144 0.000 2.532 45 S HA 0.535 5.042 4.470 0.061 0.000 0.299 45 S C -0.813 173.890 174.600 0.172 0.000 1.105 45 S CA -0.504 57.818 58.200 0.203 0.000 1.018 45 S CB 1.766 65.075 63.200 0.181 0.000 1.021 45 S HN 0.753 nan 8.310 nan 0.000 0.483 46 L N 4.596 125.936 121.223 0.195 0.000 2.361 46 L HA 0.434 4.811 4.340 0.061 0.000 0.278 46 L C 0.541 177.497 176.870 0.142 0.000 1.113 46 L CA 0.309 55.246 54.840 0.163 0.000 0.849 46 L CB 0.118 42.272 42.059 0.159 0.000 1.155 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 0.831 121.483 120.570 0.136 0.000 4.181 47 I HA 0.448 4.655 4.170 0.061 0.000 0.331 47 I C -0.058 176.118 176.117 0.098 0.000 1.312 47 I CA -0.199 61.159 61.300 0.097 0.000 1.146 47 I CB 0.010 38.059 38.000 0.080 0.000 1.074 47 I HN 0.676 nan 8.210 nan 0.000 0.402 48 N N -0.087 118.698 118.700 0.142 0.000 3.378 48 N HA 0.125 4.902 4.740 0.061 0.000 0.294 48 N C 0.364 175.957 175.510 0.139 0.000 1.544 48 N CA -0.060 53.067 53.050 0.130 0.000 0.872 48 N CB 0.355 38.920 38.487 0.131 0.000 1.670 48 N HN -0.100 nan 8.380 nan 0.000 0.551 49 S N -2.048 113.722 115.700 0.115 0.000 2.555 49 S HA -0.042 4.465 4.470 0.061 0.000 0.230 49 S C 0.859 175.500 174.600 0.068 0.000 0.978 49 S CA 0.899 59.149 58.200 0.084 0.000 0.934 49 S CB -0.374 62.862 63.200 0.061 0.000 0.766 49 S HN 0.627 nan 8.310 nan 0.000 0.533 50 Q N -0.967 118.896 119.800 0.105 0.000 2.149 50 Q HA 0.315 4.691 4.340 0.061 0.000 0.221 50 Q C -1.482 174.390 176.000 -0.213 0.000 0.807 50 Q CA -0.353 55.417 55.803 -0.055 0.000 1.000 50 Q CB 0.724 29.406 28.738 -0.092 0.000 1.157 50 Q HN 0.637 nan 8.270 nan 0.000 0.487 51 W N -0.230 121.077 121.300 0.012 0.000 2.998 51 W HA 0.546 5.243 4.660 0.061 0.000 0.335 51 W C -0.995 175.538 176.519 0.023 0.000 1.110 51 W CA -0.609 56.742 57.345 0.010 0.000 1.230 51 W CB 1.518 30.976 29.460 -0.003 0.000 1.405 51 W HN -0.335 nan 8.180 nan 0.000 0.493 52 V N 3.439 123.509 119.914 0.259 0.000 2.628 52 V HA 0.555 4.712 4.120 0.061 0.000 0.306 52 V C -0.495 175.715 176.094 0.193 0.000 1.045 52 V CA -1.127 61.280 62.300 0.178 0.000 0.905 52 V CB 1.799 33.679 31.823 0.095 0.000 0.997 52 V HN 0.277 nan 8.190 nan 0.000 0.436 53 V N 3.372 123.377 119.914 0.153 0.000 2.472 53 V HA 0.738 4.894 4.120 0.061 0.000 0.290 53 V C 0.217 176.365 176.094 0.090 0.000 1.037 53 V CA 0.202 62.582 62.300 0.133 0.000 0.908 53 V CB 1.523 33.418 31.823 0.119 0.000 0.985 53 V HN 0.986 nan 8.190 nan 0.000 0.454 54 S N 2.769 118.508 115.700 0.065 0.000 2.880 54 S HA 0.869 5.376 4.470 0.061 0.000 0.308 54 S C -0.707 173.872 174.600 -0.035 0.000 1.195 54 S CA 0.090 58.295 58.200 0.009 0.000 0.866 54 S CB 1.642 64.830 63.200 -0.020 0.000 1.254 54 S HN 1.129 nan 8.310 nan 0.000 0.571 55 A N 0.589 123.339 122.820 -0.115 0.000 2.306 55 A HA 0.758 5.115 4.320 0.061 0.000 0.314 55 A C 1.152 178.593 177.584 -0.237 0.000 1.164 55 A CA 0.133 52.053 52.037 -0.196 0.000 0.822 55 A CB 0.503 19.281 19.000 -0.371 0.000 1.130 55 A HN 1.371 nan 8.150 nan 0.000 0.496 56 A N 1.168 123.803 122.820 -0.308 0.000 1.978 56 A HA -0.172 4.185 4.320 0.061 0.000 0.220 56 A C 1.727 179.085 177.584 -0.378 0.000 1.170 56 A CA 1.805 53.552 52.037 -0.483 0.000 0.636 56 A CB -1.009 17.302 19.000 -1.148 0.000 0.810 56 A HN 1.086 nan 8.150 nan 0.000 0.448 57 H N -2.236 116.694 119.070 -0.233 0.000 2.559 57 H HA -0.004 4.589 4.556 0.060 0.000 0.273 57 H C 1.254 176.636 175.328 0.090 0.000 1.000 57 H CA 1.166 57.225 56.048 0.019 0.000 1.195 57 H CB -0.592 29.244 29.762 0.124 0.000 1.368 57 H HN 0.412 nan 8.280 nan 0.000 0.592 58 c N 0.910 119.428 118.600 -0.137 0.000 2.626 58 c HA 0.075 4.681 4.570 0.061 0.000 0.266 58 c C 0.846 175.031 174.090 0.159 0.000 1.317 58 c CA -0.708 55.651 56.329 0.049 0.000 1.716 58 c CB -2.151 40.336 42.510 -0.039 0.000 1.819 58 c HN 0.558 nan 8.230 nan 0.000 0.578 59 Y N 4.134 124.437 120.300 0.005 0.000 2.811 59 Y HA 0.267 4.855 4.550 0.063 0.000 0.334 59 Y C 0.549 176.440 175.900 -0.015 0.000 1.247 59 Y CA 0.722 58.827 58.100 0.009 0.000 1.526 59 Y CB 0.068 38.522 38.460 -0.009 0.000 1.284 59 Y HN 0.497 nan 8.280 nan 0.000 0.586 60 K N 2.404 122.255 120.400 -0.915 0.000 2.615 60 K HA 0.561 4.918 4.320 0.061 0.000 0.291 60 K C -1.293 174.795 176.600 -0.852 0.000 1.017 60 K CA -0.738 55.031 56.287 -0.862 0.000 0.882 60 K CB 0.649 32.820 32.500 -0.549 0.000 1.522 60 K HN 0.564 nan 8.250 nan 0.000 0.412 61 S N -0.775 114.619 115.700 -0.510 0.000 2.632 61 S HA 0.580 5.087 4.470 0.061 0.000 0.267 61 S C 0.950 175.411 174.600 -0.231 0.000 1.276 61 S CA 0.236 58.255 58.200 -0.301 0.000 0.998 61 S CB 0.724 63.837 63.200 -0.146 0.000 0.953 61 S HN 1.696 nan 8.310 nan 0.000 0.547 62 G N 0.379 109.086 108.800 -0.154 0.000 2.149 62 G HA2 -0.196 3.801 3.960 0.061 0.000 0.235 62 G HA3 -0.196 3.801 3.960 0.061 0.000 0.235 62 G C -0.153 174.674 174.900 -0.121 0.000 1.018 62 G CA -0.017 45.006 45.100 -0.128 0.000 0.728 62 G HN 0.802 nan 8.290 nan 0.000 0.508 63 I N 0.696 121.205 120.570 -0.102 0.000 2.371 63 I HA 0.289 4.496 4.170 0.061 0.000 0.290 63 I C 0.688 176.762 176.117 -0.072 0.000 1.028 63 I CA -0.181 61.091 61.300 -0.046 0.000 1.345 63 I CB 1.469 39.462 38.000 -0.011 0.000 1.407 63 I HN 0.249 nan 8.210 nan 0.000 0.501 64 Q N 6.035 125.777 119.800 -0.097 0.000 2.307 64 Q HA 0.440 4.816 4.340 0.061 0.000 0.262 64 Q C -1.406 174.498 176.000 -0.160 0.000 0.961 64 Q CA -0.712 55.015 55.803 -0.127 0.000 0.882 64 Q CB 1.913 30.549 28.738 -0.169 0.000 1.264 64 Q HN 0.494 nan 8.270 nan 0.000 0.446 65 V N 4.966 124.810 119.914 -0.116 0.000 2.465 65 V HA 0.396 4.553 4.120 0.061 0.000 0.279 65 V C -0.065 175.974 176.094 -0.092 0.000 1.045 65 V CA -0.312 61.922 62.300 -0.109 0.000 0.938 65 V CB 1.207 32.995 31.823 -0.058 0.000 0.986 65 V HN 0.739 nan 8.190 nan 0.000 0.467 66 R N 5.307 125.735 120.500 -0.121 0.000 2.337 66 R HA 0.646 5.023 4.340 0.061 0.000 0.319 66 R C -0.962 175.362 176.300 0.040 0.000 0.954 66 R CA -0.494 55.566 56.100 -0.066 0.000 0.840 66 R CB 1.359 31.475 30.300 -0.307 0.000 1.164 66 R HN 0.599 nan 8.270 nan 0.000 0.472 70 E N 0.474 120.778 120.200 0.173 0.000 2.343 70 E HA 0.374 4.761 4.350 0.061 0.000 0.269 70 E C 0.139 176.923 176.600 0.307 0.000 1.047 70 E CA -0.120 56.395 56.400 0.191 0.000 0.874 70 E CB 2.480 32.223 29.700 0.071 0.000 1.033 70 E HN 0.214 nan 8.360 nan 0.000 0.409 71 D N 0.732 121.279 120.400 0.245 0.000 3.137 71 D HA -0.070 4.606 4.640 0.061 0.000 0.236 71 D C -0.052 176.442 176.300 0.324 0.000 1.557 71 D CA -0.105 54.066 54.000 0.284 0.000 1.305 71 D CB 0.200 41.086 40.800 0.143 0.000 1.065 71 D HN 0.239 nan 8.370 nan 0.000 0.290 72 N N 1.201 120.002 118.700 0.168 0.000 2.405 72 N HA 0.056 4.833 4.740 0.061 0.000 0.260 72 N C 1.126 176.646 175.510 0.017 0.000 1.152 72 N CA -0.016 53.104 53.050 0.116 0.000 0.948 72 N CB 0.504 39.036 38.487 0.076 0.000 1.111 72 N HN 0.442 nan 8.380 nan 0.000 0.485 73 I N 0.236 120.737 120.570 -0.116 0.000 3.444 73 I HA 0.079 4.286 4.170 0.061 0.000 0.287 73 I C 0.447 176.475 176.117 -0.148 0.000 1.302 73 I CA 0.385 61.510 61.300 -0.291 0.000 1.368 73 I CB -0.076 37.520 38.000 -0.674 0.000 1.048 73 I HN 0.223 nan 8.210 nan 0.000 0.487 74 N N 0.859 119.522 118.700 -0.061 0.000 2.205 74 N HA 0.252 5.028 4.740 0.061 0.000 0.201 74 N C -0.207 175.307 175.510 0.008 0.000 1.128 74 N CA 0.288 53.324 53.050 -0.024 0.000 0.867 74 N CB 1.935 40.417 38.487 -0.008 0.000 0.996 74 N HN 0.177 nan 8.380 nan 0.000 0.503 75 V N 1.253 121.179 119.914 0.019 0.000 2.709 75 V HA 0.315 4.472 4.120 0.061 0.000 0.308 75 V C -0.040 176.078 176.094 0.041 0.000 1.062 75 V CA -0.854 61.464 62.300 0.030 0.000 0.901 75 V CB 2.895 34.734 31.823 0.027 0.000 1.003 75 V HN -0.280 nan 8.190 nan 0.000 0.425 76 V N 4.198 124.133 119.914 0.036 0.000 2.405 76 V HA 0.234 4.391 4.120 0.061 0.000 0.264 76 V C 0.886 176.982 176.094 0.003 0.000 1.048 76 V CA 0.266 62.576 62.300 0.017 0.000 0.966 76 V CB 0.757 32.572 31.823 -0.013 0.000 1.015 76 V HN 1.027 nan 8.190 nan 0.000 0.477 77 E N 3.389 123.593 120.200 0.007 0.000 2.490 77 E HA 0.408 4.795 4.350 0.061 0.000 0.209 77 E C 0.888 177.486 176.600 -0.003 0.000 0.971 77 E CA 0.446 56.851 56.400 0.008 0.000 0.988 77 E CB 1.055 30.770 29.700 0.026 0.000 1.029 77 E HN 0.948 nan 8.360 nan 0.000 0.496 78 G N 1.517 110.305 108.800 -0.020 0.000 2.650 78 G HA2 -0.180 3.817 3.960 0.061 0.000 0.686 78 G HA3 -0.180 3.817 3.960 0.061 0.000 0.686 78 G C -0.059 174.831 174.900 -0.016 0.000 1.205 78 G CA -0.403 44.680 45.100 -0.028 0.000 0.781 78 G HN 0.077 nan 8.290 nan 0.000 0.648 79 N N -1.615 117.070 118.700 -0.025 0.000 2.980 79 N HA -0.147 4.629 4.740 0.061 0.000 0.219 79 N C 0.421 175.925 175.510 -0.009 0.000 0.883 79 N CA 2.067 55.111 53.050 -0.010 0.000 1.018 79 N CB -0.860 37.634 38.487 0.012 0.000 1.041 79 N HN 0.934 nan 8.380 nan 0.000 0.592 80 E N 1.409 121.587 120.200 -0.037 0.000 2.373 80 E HA 0.282 4.669 4.350 0.061 0.000 0.267 80 E C 0.180 176.724 176.600 -0.093 0.000 1.032 80 E CA 0.430 56.814 56.400 -0.027 0.000 0.889 80 E CB 0.581 30.233 29.700 -0.080 0.000 0.984 80 E HN 0.152 nan 8.360 nan 0.000 0.425 81 Q N 1.875 121.684 119.800 0.016 0.000 2.330 81 Q HA 0.406 4.783 4.340 0.061 0.000 0.269 81 Q C -1.162 174.987 176.000 0.248 0.000 1.022 81 Q CA -0.691 55.125 55.803 0.022 0.000 0.796 81 Q CB 1.375 30.133 28.738 0.033 0.000 1.271 81 Q HN 0.366 nan 8.270 nan 0.000 0.450 82 F N 3.237 123.167 119.950 -0.034 0.000 2.411 82 F HA 0.556 5.112 4.527 0.047 0.000 0.352 82 F C -0.045 175.730 175.800 -0.043 0.000 1.123 82 F CA -1.327 56.647 58.000 -0.044 0.000 1.044 82 F CB 0.690 39.662 39.000 -0.047 0.000 1.135 82 F HN 0.351 nan 8.300 nan 0.000 0.461 83 I N 1.918 122.561 120.570 0.121 0.000 2.534 83 I HA 0.235 4.442 4.170 0.061 0.000 0.288 83 I C -0.025 176.088 176.117 -0.008 0.000 1.077 83 I CA -0.555 60.769 61.300 0.040 0.000 1.051 83 I CB 2.161 40.170 38.000 0.015 0.000 1.234 83 I HN 0.320 nan 8.210 nan 0.000 0.425 84 S N 3.600 119.289 115.700 -0.018 0.000 2.572 84 S HA 0.402 4.909 4.470 0.061 0.000 0.279 84 S C 0.368 174.929 174.600 -0.065 0.000 1.341 84 S CA -0.601 57.573 58.200 -0.043 0.000 1.043 84 S CB 1.029 64.206 63.200 -0.038 0.000 0.887 84 S HN 0.680 nan 8.310 nan 0.000 0.516 85 A N 1.948 124.724 122.820 -0.073 0.000 2.401 85 A HA 0.399 4.756 4.320 0.061 0.000 0.259 85 A C 1.293 178.824 177.584 -0.088 0.000 1.103 85 A CA -0.144 51.840 52.037 -0.089 0.000 0.789 85 A CB 0.159 19.115 19.000 -0.073 0.000 1.035 85 A HN 0.910 nan 8.150 nan 0.000 0.491 86 S N 1.655 117.284 115.700 -0.119 0.000 2.441 86 S HA 0.154 4.661 4.470 0.061 0.000 0.224 86 S C 0.545 175.099 174.600 -0.076 0.000 1.043 86 S CA 0.801 58.940 58.200 -0.101 0.000 0.948 86 S CB -0.301 62.821 63.200 -0.129 0.000 0.810 86 S HN 0.954 nan 8.310 nan 0.000 0.504 87 K N -0.379 119.964 120.400 -0.095 0.000 2.575 87 K HA 0.680 5.036 4.320 0.061 0.000 0.279 87 K C -1.750 174.859 176.600 0.015 0.000 0.969 87 K CA -0.754 55.521 56.287 -0.019 0.000 0.868 87 K CB 1.550 34.050 32.500 0.001 0.000 1.457 87 K HN -0.055 nan 8.250 nan 0.000 0.426 88 S N 1.360 117.128 115.700 0.115 0.000 2.561 88 S HA 0.521 5.028 4.470 0.061 0.000 0.303 88 S C -0.739 173.987 174.600 0.211 0.000 1.110 88 S CA -0.779 57.532 58.200 0.186 0.000 1.034 88 S CB 0.556 63.911 63.200 0.258 0.000 1.010 88 S HN 0.504 nan 8.310 nan 0.000 0.482 89 I N 3.168 123.869 120.570 0.218 0.000 2.405 89 I HA 0.291 4.498 4.170 0.061 0.000 0.280 89 I C -0.477 175.781 176.117 0.235 0.000 1.027 89 I CA -0.698 60.728 61.300 0.209 0.000 1.161 89 I CB 1.228 39.366 38.000 0.229 0.000 1.300 89 I HN 0.266 nan 8.210 nan 0.000 0.463 90 V N 5.365 125.355 119.914 0.126 0.000 2.686 90 V HA 0.036 4.193 4.120 0.061 0.000 0.295 90 V C 0.822 177.008 176.094 0.154 0.000 1.055 90 V CA -0.362 61.980 62.300 0.071 0.000 1.050 90 V CB 0.828 32.596 31.823 -0.091 0.000 0.984 90 V HN 0.584 nan 8.190 nan 0.000 0.482 91 H N 6.956 126.019 119.070 -0.011 0.000 3.125 91 H HA -0.005 4.587 4.556 0.061 0.000 0.310 91 H C -1.633 173.687 175.328 -0.014 0.000 0.980 91 H CA -0.844 55.103 56.048 -0.169 0.000 1.422 91 H CB 1.411 30.888 29.762 -0.475 0.000 1.432 91 H HN 0.424 nan 8.280 nan 0.000 0.577 92 P HA -0.087 nan 4.420 nan 0.000 0.219 92 P C 0.834 178.187 177.300 0.088 0.000 1.146 92 P CA 1.119 64.221 63.100 0.004 0.000 0.808 92 P CB 0.388 32.068 31.700 -0.035 0.000 0.779 93 S N -2.656 113.166 115.700 0.204 0.000 2.577 93 S HA 0.060 4.566 4.470 0.061 0.000 0.219 93 S C 0.290 174.995 174.600 0.175 0.000 0.962 93 S CA -0.521 57.797 58.200 0.196 0.000 0.921 93 S CB -0.834 62.495 63.200 0.215 0.000 0.789 93 S HN 0.129 nan 8.310 nan 0.000 0.497 94 Y N 4.045 124.388 120.300 0.070 0.000 2.717 94 Y HA 0.158 4.746 4.550 0.062 0.000 0.330 94 Y C 0.139 176.030 175.900 -0.015 0.000 1.217 94 Y CA -0.451 57.646 58.100 -0.004 0.000 1.506 94 Y CB 0.131 38.593 38.460 0.004 0.000 1.268 94 Y HN 0.039 nan 8.280 nan 0.000 0.561 95 N N 3.524 121.884 118.700 -0.566 0.000 2.446 95 N HA 0.089 4.866 4.740 0.061 0.000 0.265 95 N C 0.178 175.173 175.510 -0.859 0.000 0.975 95 N CA 0.231 52.932 53.050 -0.581 0.000 0.928 95 N CB 1.410 39.727 38.487 -0.284 0.000 1.160 95 N HN 0.747 nan 8.380 nan 0.000 0.495 96 S N 2.757 117.980 115.700 -0.796 0.000 2.481 96 S HA -0.038 4.469 4.470 0.061 0.000 0.231 96 S C 1.019 175.436 174.600 -0.305 0.000 0.996 96 S CA 0.573 58.442 58.200 -0.551 0.000 0.942 96 S CB -0.216 62.831 63.200 -0.255 0.000 0.768 96 S HN 0.651 nan 8.310 nan 0.000 0.520 97 N N 1.646 120.174 118.700 -0.288 0.000 2.207 97 N HA -0.028 4.749 4.740 0.061 0.000 0.182 97 N C 1.767 177.111 175.510 -0.276 0.000 1.020 97 N CA 1.536 54.447 53.050 -0.230 0.000 0.858 97 N CB -0.228 38.150 38.487 -0.182 0.000 0.991 97 N HN 0.695 nan 8.380 nan 0.000 0.427 98 T N -1.844 112.538 114.554 -0.287 0.000 3.001 98 T HA 0.275 4.662 4.350 0.061 0.000 0.251 98 T C 0.832 175.328 174.700 -0.341 0.000 1.040 98 T CA -0.245 61.674 62.100 -0.301 0.000 0.985 98 T CB 0.122 68.872 68.868 -0.197 0.000 1.011 98 T HN 0.116 nan 8.240 nan 0.000 0.509 99 L N 0.192 121.248 121.223 -0.279 0.000 4.429 99 L HA -0.171 4.206 4.340 0.061 0.000 0.422 99 L C 0.115 177.007 176.870 0.037 0.000 1.149 99 L CA 0.213 54.997 54.840 -0.093 0.000 0.972 99 L CB -2.380 39.563 42.059 -0.193 0.000 2.059 99 L HN 0.440 nan 8.230 nan 0.000 0.870 100 N N 1.685 120.368 118.700 -0.029 0.000 2.492 100 N HA 0.125 4.901 4.740 0.061 0.000 0.262 100 N C 0.662 176.214 175.510 0.071 0.000 1.202 100 N CA 1.136 54.205 53.050 0.033 0.000 0.926 100 N CB 0.165 38.645 38.487 -0.011 0.000 1.078 100 N HN 0.299 nan 8.380 nan 0.000 0.454 101 N N 0.325 119.056 118.700 0.052 0.000 2.783 101 N HA -0.211 4.566 4.740 0.061 0.000 0.247 101 N C -1.559 173.910 175.510 -0.068 0.000 1.089 101 N CA 0.422 53.394 53.050 -0.131 0.000 0.690 101 N CB -0.991 37.332 38.487 -0.274 0.000 0.991 101 N HN 0.579 nan 8.380 nan 0.000 0.552 102 D N 1.290 121.700 120.400 0.017 0.000 2.551 102 D HA 0.385 5.062 4.640 0.061 0.000 0.223 102 D C -0.432 175.767 176.300 -0.168 0.000 1.144 102 D CA 0.162 54.168 54.000 0.009 0.000 1.025 102 D CB 0.009 40.924 40.800 0.192 0.000 1.085 102 D HN 0.485 nan 8.370 nan 0.000 0.506 103 I N 1.932 122.335 120.570 -0.278 0.000 2.752 103 I HA 0.437 4.643 4.170 0.061 0.000 0.295 103 I C -1.831 174.234 176.117 -0.087 0.000 1.219 103 I CA -0.885 60.279 61.300 -0.227 0.000 1.030 103 I CB 1.791 39.534 38.000 -0.429 0.000 1.259 103 I HN 0.163 nan 8.210 nan 0.000 0.423 104 M N 7.629 127.252 119.600 0.038 0.000 2.470 104 M HA 0.552 5.069 4.480 0.061 0.000 0.285 104 M C -2.297 174.132 176.300 0.215 0.000 1.213 104 M CA -0.625 54.764 55.300 0.149 0.000 0.901 104 M CB 2.273 34.916 32.600 0.072 0.000 1.718 104 M HN 0.529 nan 8.290 nan 0.000 0.469 105 L N 4.766 126.161 121.223 0.288 0.000 2.317 105 L HA 0.634 5.011 4.340 0.061 0.000 0.281 105 L C -1.023 176.034 176.870 0.313 0.000 1.024 105 L CA -0.729 54.301 54.840 0.317 0.000 0.810 105 L CB 1.978 44.221 42.059 0.307 0.000 1.240 105 L HN 0.685 nan 8.230 nan 0.000 0.427 106 I N 3.026 123.757 120.570 0.267 0.000 2.436 106 I HA 0.323 4.530 4.170 0.061 0.000 0.289 106 I C -0.254 175.774 176.117 -0.149 0.000 1.010 106 I CA -0.600 60.745 61.300 0.076 0.000 1.098 106 I CB 2.008 40.029 38.000 0.034 0.000 1.266 106 I HN 0.508 nan 8.210 nan 0.000 0.434 107 K N 6.960 127.062 120.400 -0.497 0.000 2.211 107 K HA 0.537 4.893 4.320 0.061 0.000 0.275 107 K C -0.783 175.517 176.600 -0.500 0.000 1.024 107 K CA -0.573 55.111 56.287 -1.005 0.000 0.887 107 K CB 0.986 32.709 32.500 -1.295 0.000 1.084 107 K HN 0.548 nan 8.250 nan 0.000 0.463 108 L N 4.420 125.384 121.223 -0.433 0.000 2.417 108 L HA 0.120 4.496 4.340 0.061 0.000 0.268 108 L C 1.645 178.392 176.870 -0.205 0.000 1.158 108 L CA -0.042 54.657 54.840 -0.235 0.000 0.819 108 L CB 0.832 42.796 42.059 -0.158 0.000 1.112 108 L HN 0.787 nan 8.230 nan 0.000 0.458 109 K N 1.265 121.587 120.400 -0.130 0.000 2.097 109 K HA -0.088 4.269 4.320 0.061 0.000 0.206 109 K C 0.549 177.100 176.600 -0.082 0.000 1.049 109 K CA 1.135 57.362 56.287 -0.099 0.000 0.933 109 K CB 0.266 32.727 32.500 -0.066 0.000 0.717 109 K HN 0.759 nan 8.250 nan 0.000 0.442 110 S N -1.058 114.601 115.700 -0.069 0.000 2.599 110 S HA 0.681 5.188 4.470 0.061 0.000 0.287 110 S C -0.764 173.809 174.600 -0.046 0.000 1.105 110 S CA -0.949 57.222 58.200 -0.048 0.000 0.899 110 S CB 1.885 65.067 63.200 -0.029 0.000 1.100 110 S HN 0.228 nan 8.310 nan 0.000 0.482 111 A N 1.245 124.047 122.820 -0.029 0.000 2.440 111 A HA 0.680 5.037 4.320 0.061 0.000 0.251 111 A C 0.784 178.367 177.584 -0.002 0.000 1.089 111 A CA -0.112 51.916 52.037 -0.014 0.000 0.779 111 A CB -0.598 18.404 19.000 0.004 0.000 1.022 111 A HN 1.638 nan 8.150 nan 0.000 0.492 112 A N 2.408 125.233 122.820 0.008 0.000 2.425 112 A HA 0.476 4.833 4.320 0.061 0.000 0.242 112 A C 0.702 178.299 177.584 0.021 0.000 1.077 112 A CA 0.003 52.051 52.037 0.019 0.000 0.781 112 A CB -0.075 18.945 19.000 0.035 0.000 1.020 112 A HN 0.952 nan 8.150 nan 0.000 0.494 113 S N 1.607 117.318 115.700 0.019 0.000 2.416 113 S HA 0.376 4.883 4.470 0.061 0.000 0.287 113 S C -0.041 174.574 174.600 0.026 0.000 1.139 113 S CA -0.258 57.953 58.200 0.018 0.000 1.058 113 S CB -0.149 63.056 63.200 0.009 0.000 0.967 113 S HN 0.481 nan 8.310 nan 0.000 0.495 114 L N 4.525 125.766 121.223 0.030 0.000 2.371 114 L HA 0.462 4.839 4.340 0.061 0.000 0.272 114 L C 0.404 177.293 176.870 0.031 0.000 1.124 114 L CA -0.394 54.468 54.840 0.038 0.000 0.816 114 L CB 0.344 42.428 42.059 0.043 0.000 1.129 114 L HN 0.737 nan 8.230 nan 0.000 0.448 115 N N -0.875 117.845 118.700 0.034 0.000 3.449 115 N HA 0.156 4.933 4.740 0.061 0.000 0.312 115 N C -0.164 175.366 175.510 0.033 0.000 1.557 115 N CA -0.671 52.396 53.050 0.028 0.000 0.864 115 N CB 0.567 39.067 38.487 0.021 0.000 1.799 115 N HN 0.187 nan 8.380 nan 0.000 0.554 116 S N -0.910 114.807 115.700 0.028 0.000 2.474 116 S HA 0.032 4.538 4.470 0.061 0.000 0.235 116 S C 1.112 175.731 174.600 0.032 0.000 0.997 116 S CA 0.683 58.901 58.200 0.030 0.000 0.949 116 S CB -0.390 62.824 63.200 0.024 0.000 0.766 116 S HN 0.432 nan 8.310 nan 0.000 0.517 117 R N 0.185 120.703 120.500 0.030 0.000 2.335 117 R HA 0.237 4.614 4.340 0.061 0.000 0.210 117 R C -0.579 175.743 176.300 0.035 0.000 0.892 117 R CA 0.252 56.369 56.100 0.028 0.000 1.048 117 R CB 0.645 30.960 30.300 0.025 0.000 1.067 117 R HN 0.140 nan 8.270 nan 0.000 0.524 118 V N 1.371 121.311 119.914 0.044 0.000 2.380 118 V HA 0.636 4.793 4.120 0.061 0.000 0.286 118 V C -0.642 175.494 176.094 0.071 0.000 1.015 118 V CA -0.729 61.605 62.300 0.058 0.000 0.834 118 V CB 1.348 33.203 31.823 0.053 0.000 1.009 118 V HN 0.214 nan 8.190 nan 0.000 0.428 119 A N 3.463 126.342 122.820 0.098 0.000 2.587 119 A HA 0.926 5.282 4.320 0.061 0.000 0.293 119 A C -0.151 177.528 177.584 0.158 0.000 1.087 119 A CA -0.380 51.724 52.037 0.112 0.000 0.692 119 A CB 2.013 21.078 19.000 0.108 0.000 1.291 119 A HN 0.942 nan 8.150 nan 0.000 0.407 120 S N 0.147 115.921 115.700 0.124 0.000 2.632 120 S HA 0.681 5.188 4.470 0.061 0.000 0.271 120 S C -0.216 174.432 174.600 0.080 0.000 1.260 120 S CA -0.305 57.963 58.200 0.114 0.000 1.010 120 S CB 0.989 64.237 63.200 0.081 0.000 0.965 120 S HN 1.269 nan 8.310 nan 0.000 0.534 121 I N 1.215 121.789 120.570 0.007 0.000 2.493 121 I HA 0.487 4.694 4.170 0.061 0.000 0.298 121 I C 0.183 176.245 176.117 -0.091 0.000 0.998 121 I CA -0.249 60.957 61.300 -0.156 0.000 1.137 121 I CB 1.979 39.674 38.000 -0.509 0.000 1.310 121 I HN 0.813 nan 8.210 nan 0.000 0.445 122 S N 6.244 121.891 115.700 -0.089 0.000 2.549 122 S HA 0.434 4.940 4.470 0.061 0.000 0.279 122 S C -0.113 174.458 174.600 -0.048 0.000 1.321 122 S CA -0.462 57.707 58.200 -0.052 0.000 1.054 122 S CB -0.009 63.165 63.200 -0.043 0.000 0.899 122 S HN 0.499 nan 8.310 nan 0.000 0.497 123 L N 6.396 127.607 121.223 -0.021 0.000 2.436 123 L HA 0.391 4.768 4.340 0.061 0.000 0.265 123 L C -1.706 175.161 176.870 -0.005 0.000 1.168 123 L CA -1.902 52.936 54.840 -0.003 0.000 0.815 123 L CB 0.310 42.377 42.059 0.013 0.000 1.109 123 L HN 0.511 nan 8.230 nan 0.000 0.462 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.610 176.689 177.300 -0.000 0.000 1.231 124 P CA -0.378 62.719 63.100 -0.005 0.000 0.790 124 P CB 0.945 32.645 31.700 0.000 0.000 0.951 128 c N 2.042 120.617 118.600 -0.043 0.000 2.657 128 c HA 0.802 5.408 4.570 0.061 0.000 0.404 128 c C 1.456 175.487 174.090 -0.099 0.000 1.291 128 c CA 0.233 56.521 56.329 -0.068 0.000 2.218 128 c CB -0.219 42.254 42.510 -0.063 0.000 2.687 128 c HN 1.112 nan 8.230 nan 0.000 0.634 129 A N 2.615 125.340 122.820 -0.157 0.000 2.302 129 A HA 0.627 4.983 4.320 0.061 0.000 0.285 129 A C 0.464 177.940 177.584 -0.179 0.000 1.105 129 A CA -0.164 51.769 52.037 -0.174 0.000 0.816 129 A CB 0.329 19.190 19.000 -0.231 0.000 1.067 129 A HN 1.083 nan 8.150 nan 0.000 0.489 133 G N 0.681 109.439 108.800 -0.070 0.000 2.199 133 G HA2 -0.108 3.889 3.960 0.061 0.000 0.254 133 G HA3 -0.108 3.889 3.960 0.061 0.000 0.254 133 G C 0.517 175.376 174.900 -0.067 0.000 0.982 133 G CA 0.689 45.751 45.100 -0.062 0.000 0.632 133 G HN 1.711 nan 8.290 nan 0.000 0.529 134 T N 2.811 117.314 114.554 -0.085 0.000 2.888 134 T HA 0.410 4.796 4.350 0.061 0.000 0.301 134 T C 0.336 174.988 174.700 -0.079 0.000 1.001 134 T CA 0.262 62.312 62.100 -0.084 0.000 1.147 134 T CB 1.113 69.913 68.868 -0.113 0.000 0.931 134 T HN 0.288 nan 8.240 nan 0.000 0.541 135 Q N 1.853 121.622 119.800 -0.052 0.000 2.256 135 Q HA 0.388 4.765 4.340 0.061 0.000 0.254 135 Q C -0.560 175.422 176.000 -0.030 0.000 0.916 135 Q CA -0.218 55.565 55.803 -0.034 0.000 0.932 135 Q CB 1.284 30.020 28.738 -0.005 0.000 1.207 135 Q HN 0.712 nan 8.270 nan 0.000 0.426 136 c N 1.985 120.568 118.600 -0.028 0.000 2.848 136 c HA 0.628 5.235 4.570 0.061 0.000 0.317 136 c C -0.461 173.635 174.090 0.010 0.000 1.260 136 c CA -0.866 55.449 56.329 -0.022 0.000 1.656 136 c CB 1.431 43.907 42.510 -0.056 0.000 2.174 136 c HN 0.749 nan 8.230 nan 0.000 0.479 137 L N 2.444 123.682 121.223 0.024 0.000 2.305 137 L HA 0.714 5.091 4.340 0.061 0.000 0.284 137 L C -0.793 176.093 176.870 0.027 0.000 1.013 137 L CA 0.009 54.875 54.840 0.043 0.000 0.819 137 L CB 0.404 42.511 42.059 0.079 0.000 1.227 137 L HN 0.569 nan 8.230 nan 0.000 0.417 138 I N 4.136 124.705 120.570 -0.001 0.000 2.474 138 I HA 0.624 4.831 4.170 0.061 0.000 0.294 138 I C -0.324 175.761 176.117 -0.054 0.000 1.005 138 I CA -0.430 60.867 61.300 -0.005 0.000 1.113 138 I CB 1.954 39.957 38.000 0.005 0.000 1.289 138 I HN 0.715 nan 8.210 nan 0.000 0.436 139 S N 3.279 118.943 115.700 -0.060 0.000 2.564 139 S HA 1.002 5.509 4.470 0.061 0.000 0.274 139 S C -0.530 173.955 174.600 -0.191 0.000 1.124 139 S CA -0.765 57.325 58.200 -0.183 0.000 0.869 139 S CB 2.525 65.579 63.200 -0.244 0.000 1.105 139 S HN 1.128 nan 8.310 nan 0.000 0.472 140 G N -0.081 108.520 108.800 -0.332 0.000 2.328 140 G HA2 0.405 4.402 3.960 0.061 0.000 0.295 140 G HA3 0.405 4.402 3.960 0.061 0.000 0.295 140 G C -1.403 173.270 174.900 -0.378 0.000 1.413 140 G CA -0.814 44.118 45.100 -0.279 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.259 122.501 121.300 -0.098 0.000 3.015 141 W HA 0.407 5.073 4.660 0.011 0.000 0.429 141 W C 0.959 177.481 176.519 0.006 0.000 0.976 141 W CA -0.101 57.134 57.345 -0.182 0.000 2.086 141 W CB 0.874 29.995 29.460 -0.566 0.000 1.125 141 W HN 0.786 nan 8.180 nan 0.000 0.721 142 G N 1.039 110.004 108.800 0.276 0.000 2.563 142 G HA2 -0.002 3.995 3.960 0.061 0.000 0.283 142 G HA3 -0.002 3.995 3.960 0.061 0.000 0.283 142 G C -0.074 174.947 174.900 0.202 0.000 1.309 142 G CA -0.481 44.838 45.100 0.365 0.000 1.022 142 G HN -0.049 nan 8.290 nan 0.000 0.501 143 N N -0.904 117.815 118.700 0.032 0.000 2.407 143 N HA 0.020 4.796 4.740 0.061 0.000 0.250 143 N C 1.429 176.864 175.510 -0.125 0.000 1.236 143 N CA 0.795 53.656 53.050 -0.316 0.000 0.879 143 N CB 0.952 39.213 38.487 -0.376 0.000 1.088 143 N HN 0.453 nan 8.380 nan 0.000 0.450 144 T N -1.159 113.317 114.554 -0.130 0.000 3.054 144 T HA 0.280 4.666 4.350 0.061 0.000 0.255 144 T C 0.019 174.684 174.700 -0.058 0.000 1.035 144 T CA 0.053 62.115 62.100 -0.063 0.000 0.941 144 T CB -0.015 68.830 68.868 -0.039 0.000 1.026 144 T HN 0.410 nan 8.240 nan 0.000 0.533 145 K N 1.139 121.491 120.400 -0.080 0.000 2.259 145 K HA 0.559 4.915 4.320 0.061 0.000 0.249 145 K C 0.788 177.364 176.600 -0.041 0.000 0.942 145 K CA -0.468 55.787 56.287 -0.053 0.000 0.816 145 K CB 1.969 34.436 32.500 -0.055 0.000 1.155 145 K HN 0.044 nan 8.250 nan 0.000 0.428 146 S N -0.265 115.424 115.700 -0.019 0.000 2.425 146 S HA 0.002 4.509 4.470 0.061 0.000 0.225 146 S C 1.008 175.605 174.600 -0.004 0.000 1.024 146 S CA 0.203 58.400 58.200 -0.005 0.000 0.951 146 S CB -0.063 63.140 63.200 0.005 0.000 0.796 146 S HN 0.657 nan 8.310 nan 0.000 0.498 147 S N 0.225 115.920 115.700 -0.009 0.000 2.707 147 S HA 0.724 5.230 4.470 0.061 0.000 0.312 147 S C 0.227 174.819 174.600 -0.013 0.000 1.116 147 S CA -0.388 57.809 58.200 -0.006 0.000 1.078 147 S CB 0.700 63.900 63.200 -0.000 0.000 0.997 147 S HN 1.356 nan 8.310 nan 0.000 0.477 148 G N 0.062 108.853 108.800 -0.016 0.000 2.384 148 G HA2 0.569 4.566 3.960 0.061 0.000 0.668 148 G HA3 0.569 4.566 3.960 0.061 0.000 0.668 148 G C -0.361 174.507 174.900 -0.052 0.000 1.280 148 G CA 0.070 45.157 45.100 -0.022 0.000 0.992 148 G HN 1.887 nan 8.290 nan 0.000 0.512 149 T N -1.866 112.653 114.554 -0.059 0.000 2.881 149 T HA 0.920 5.307 4.350 0.061 0.000 0.291 149 T C -0.145 174.475 174.700 -0.134 0.000 0.990 149 T CA 0.721 62.744 62.100 -0.129 0.000 0.976 149 T CB 1.437 70.285 68.868 -0.033 0.000 0.970 149 T HN 2.141 nan 8.240 nan 0.000 0.438 150 S N 3.000 118.547 115.700 -0.254 0.000 2.673 150 S HA 0.620 5.126 4.470 0.061 0.000 0.256 150 S C -1.618 172.870 174.600 -0.187 0.000 1.141 150 S CA -0.473 57.647 58.200 -0.132 0.000 1.109 150 S CB -0.038 63.124 63.200 -0.063 0.000 1.101 150 S HN 0.476 nan 8.310 nan 0.000 0.471 151 Y N 4.619 124.952 120.300 0.055 0.000 2.320 151 Y HA 0.539 5.117 4.550 0.047 0.000 0.334 151 Y C -1.553 174.386 175.900 0.066 0.000 1.055 151 Y CA -1.594 56.549 58.100 0.070 0.000 1.143 151 Y CB 0.984 39.495 38.460 0.084 0.000 1.193 151 Y HN 0.508 nan 8.280 nan 0.000 0.477 152 P HA 0.179 nan 4.420 nan 0.000 0.278 152 P C -0.430 176.988 177.300 0.197 0.000 1.258 152 P CA -0.320 62.879 63.100 0.165 0.000 0.811 152 P CB 1.729 33.504 31.700 0.123 0.000 1.063 153 D N -0.607 119.886 120.400 0.154 0.000 2.183 153 D HA 0.000 4.677 4.640 0.061 0.000 0.205 153 D C 0.886 177.326 176.300 0.235 0.000 0.962 153 D CA 1.039 55.122 54.000 0.139 0.000 0.849 153 D CB 0.126 40.980 40.800 0.091 0.000 0.978 153 D HN 0.282 nan 8.370 nan 0.000 0.488 154 V N -0.795 119.257 119.914 0.229 0.000 2.975 154 V HA 0.465 4.622 4.120 0.061 0.000 0.318 154 V C -0.071 176.080 176.094 0.095 0.000 1.077 154 V CA -1.276 61.170 62.300 0.244 0.000 1.000 154 V CB 1.864 33.755 31.823 0.114 0.000 1.066 154 V HN -0.113 nan 8.190 nan 0.000 0.452 155 L N 2.905 124.077 121.223 -0.084 0.000 2.410 155 L HA 0.443 4.819 4.340 0.061 0.000 0.273 155 L C 0.143 176.767 176.870 -0.411 0.000 1.152 155 L CA 0.542 54.992 54.840 -0.650 0.000 0.855 155 L CB 0.015 41.638 42.059 -0.727 0.000 1.129 155 L HN 0.737 nan 8.230 nan 0.000 0.463 156 K N 4.091 124.220 120.400 -0.451 0.000 2.156 156 K HA 0.522 4.878 4.320 0.061 0.000 0.254 156 K C -1.092 175.260 176.600 -0.413 0.000 0.950 156 K CA -0.421 55.659 56.287 -0.346 0.000 0.849 156 K CB 1.690 34.054 32.500 -0.227 0.000 1.100 156 K HN 0.604 nan 8.250 nan 0.000 0.434 157 c N 1.846 120.110 118.600 -0.559 0.000 2.634 157 c HA 0.676 5.282 4.570 0.061 0.000 0.313 157 c C -0.960 172.760 174.090 -0.617 0.000 1.198 157 c CA -0.816 55.120 56.329 -0.654 0.000 1.605 157 c CB 1.234 43.178 42.510 -0.943 0.000 2.196 157 c HN 0.748 nan 8.230 nan 0.000 0.486 158 L N 3.087 124.147 121.223 -0.272 0.000 2.505 158 L HA 0.498 4.875 4.340 0.061 0.000 0.266 158 L C -0.934 175.984 176.870 0.080 0.000 0.954 158 L CA -0.154 54.662 54.840 -0.039 0.000 0.852 158 L CB 1.154 43.221 42.059 0.015 0.000 1.282 158 L HN 0.568 nan 8.230 nan 0.000 0.403 159 K N 4.225 124.745 120.400 0.201 0.000 2.258 159 K HA 0.824 5.181 4.320 0.061 0.000 0.284 159 K C -0.825 175.910 176.600 0.225 0.000 1.051 159 K CA -0.364 56.033 56.287 0.184 0.000 0.923 159 K CB 1.644 34.260 32.500 0.193 0.000 1.046 159 K HN 0.721 nan 8.250 nan 0.000 0.474 160 A N 4.566 127.448 122.820 0.103 0.000 2.520 160 A HA 0.585 4.942 4.320 0.061 0.000 0.298 160 A C -2.782 174.731 177.584 -0.118 0.000 1.051 160 A CA -1.447 50.581 52.037 -0.015 0.000 0.690 160 A CB 1.812 20.808 19.000 -0.007 0.000 1.281 160 A HN 0.406 nan 8.150 nan 0.000 0.402 161 P HA 0.519 nan 4.420 nan 0.000 0.287 161 P C -0.588 176.631 177.300 -0.135 0.000 1.270 161 P CA -0.407 62.595 63.100 -0.162 0.000 0.844 161 P CB 0.987 32.582 31.700 -0.174 0.000 1.068 162 I N 2.140 122.650 120.570 -0.101 0.000 2.556 162 I HA 0.087 4.293 4.170 0.061 0.000 0.284 162 I C 0.939 177.032 176.117 -0.040 0.000 1.114 162 I CA -0.214 61.051 61.300 -0.058 0.000 1.418 162 I CB 0.064 37.951 38.000 -0.190 0.000 1.394 162 I HN 0.104 nan 8.210 nan 0.000 0.552 163 L N 5.197 126.434 121.223 0.022 0.000 2.439 163 L HA 0.315 4.692 4.340 0.061 0.000 0.259 163 L C 0.764 177.648 176.870 0.022 0.000 1.129 163 L CA -0.637 54.210 54.840 0.011 0.000 0.803 163 L CB 1.115 43.192 42.059 0.030 0.000 1.161 163 L HN 0.670 nan 8.230 nan 0.000 0.462 164 S N -1.061 114.646 115.700 0.011 0.000 2.579 164 S HA 0.013 4.520 4.470 0.061 0.000 0.275 164 S C 0.418 175.042 174.600 0.039 0.000 1.345 164 S CA -0.567 57.641 58.200 0.015 0.000 1.031 164 S CB 1.069 64.273 63.200 0.007 0.000 0.892 164 S HN 0.628 nan 8.310 nan 0.000 0.529 165 D N 1.378 121.802 120.400 0.040 0.000 2.149 165 D HA -0.120 4.557 4.640 0.061 0.000 0.198 165 D C 2.229 178.561 176.300 0.052 0.000 0.990 165 D CA 1.883 55.917 54.000 0.058 0.000 0.839 165 D CB -0.213 40.616 40.800 0.049 0.000 0.948 165 D HN 0.714 nan 8.370 nan 0.000 0.460 166 S N -0.936 114.785 115.700 0.035 0.000 2.383 166 S HA -0.115 4.392 4.470 0.061 0.000 0.227 166 S C 2.046 176.664 174.600 0.030 0.000 1.026 166 S CA 1.236 59.455 58.200 0.031 0.000 0.981 166 S CB -0.277 62.935 63.200 0.020 0.000 0.818 166 S HN 0.042 nan 8.310 nan 0.000 0.472 167 S N 0.515 116.231 115.700 0.027 0.000 2.383 167 S HA -0.069 4.438 4.470 0.061 0.000 0.227 167 S C 2.114 176.733 174.600 0.031 0.000 1.026 167 S CA 0.868 59.080 58.200 0.020 0.000 0.981 167 S CB -0.938 62.270 63.200 0.013 0.000 0.818 167 S HN 0.764 nan 8.310 nan 0.000 0.472 168 c N 2.294 120.932 118.600 0.063 0.000 2.432 168 c HA -0.059 4.548 4.570 0.061 0.000 0.277 168 c C 2.463 176.634 174.090 0.135 0.000 1.249 168 c CA 1.029 57.425 56.329 0.110 0.000 1.725 168 c CB -1.055 41.530 42.510 0.126 0.000 2.028 168 c HN 0.535 nan 8.230 nan 0.000 0.477 169 K N 0.464 120.929 120.400 0.107 0.000 2.211 169 K HA -0.075 4.282 4.320 0.061 0.000 0.203 169 K C 2.135 178.780 176.600 0.075 0.000 1.050 169 K CA 1.653 58.006 56.287 0.110 0.000 0.945 169 K CB -0.148 32.402 32.500 0.084 0.000 0.732 169 K HN 0.467 nan 8.250 nan 0.000 0.451 170 S N 0.788 116.510 115.700 0.036 0.000 2.406 170 S HA -0.052 4.454 4.470 0.061 0.000 0.228 170 S C 2.051 176.625 174.600 -0.043 0.000 1.020 170 S CA 0.946 59.149 58.200 0.004 0.000 0.965 170 S CB 0.011 63.208 63.200 -0.006 0.000 0.798 170 S HN 0.405 nan 8.310 nan 0.000 0.488 171 A N 0.143 122.908 122.820 -0.092 0.000 1.968 171 A HA 0.097 4.453 4.320 0.061 0.000 0.217 171 A C 0.380 177.692 177.584 -0.453 0.000 1.169 171 A CA 0.880 52.731 52.037 -0.311 0.000 0.638 171 A CB -0.247 18.498 19.000 -0.425 0.000 0.812 171 A HN 0.512 nan 8.150 nan 0.000 0.446 172 Y N 0.136 120.476 120.300 0.066 0.000 2.511 172 Y HA 0.296 4.882 4.550 0.061 0.000 0.356 172 Y C -2.610 173.354 175.900 0.107 0.000 1.002 172 Y CA -3.350 54.821 58.100 0.119 0.000 1.127 172 Y CB 0.540 39.118 38.460 0.197 0.000 1.137 172 Y HN 0.145 nan 8.280 nan 0.000 0.652 173 P HA 0.099 nan 4.420 nan 0.000 0.267 173 P C 1.074 178.447 177.300 0.121 0.000 1.205 173 P CA 1.326 64.496 63.100 0.118 0.000 0.765 173 P CB 1.269 33.009 31.700 0.068 0.000 0.828 174 G N 3.228 112.088 108.800 0.101 0.000 2.184 174 G HA2 -0.313 3.684 3.960 0.061 0.000 0.264 174 G HA3 -0.313 3.684 3.960 0.061 0.000 0.264 174 G C 0.737 175.686 174.900 0.082 0.000 0.975 174 G CA 0.271 45.416 45.100 0.075 0.000 0.642 174 G HN 0.586 nan 8.290 nan 0.000 0.536 175 Q N -0.674 119.212 119.800 0.143 0.000 2.217 175 Q HA 0.355 4.732 4.340 0.061 0.000 0.217 175 Q C 0.416 176.542 176.000 0.209 0.000 0.844 175 Q CA -0.115 55.769 55.803 0.134 0.000 0.957 175 Q CB 0.973 29.821 28.738 0.184 0.000 1.127 175 Q HN 0.491 nan 8.270 nan 0.000 0.503 176 I N 2.585 123.280 120.570 0.208 0.000 2.312 176 I HA 0.152 4.359 4.170 0.061 0.000 0.290 176 I C 0.831 177.028 176.117 0.134 0.000 1.008 176 I CA 0.004 61.425 61.300 0.202 0.000 1.226 176 I CB 0.745 38.855 38.000 0.183 0.000 1.371 176 I HN 0.036 nan 8.210 nan 0.000 0.468 177 T N 1.521 116.152 114.554 0.128 0.000 2.884 177 T HA 0.233 4.620 4.350 0.061 0.000 0.277 177 T C 1.258 176.011 174.700 0.089 0.000 0.976 177 T CA -0.251 61.902 62.100 0.088 0.000 0.956 177 T CB 1.191 70.101 68.868 0.069 0.000 1.113 177 T HN 0.566 nan 8.240 nan 0.000 0.554 178 S N 0.096 115.832 115.700 0.061 0.000 2.547 178 S HA -0.054 4.453 4.470 0.061 0.000 0.235 178 S C 0.994 175.632 174.600 0.063 0.000 0.980 178 S CA 0.124 58.355 58.200 0.053 0.000 0.941 178 S CB -0.648 62.563 63.200 0.019 0.000 0.763 178 S HN 0.696 nan 8.310 nan 0.000 0.532 179 N N 0.879 119.629 118.700 0.084 0.000 2.268 179 N HA 0.354 5.131 4.740 0.061 0.000 0.204 179 N C -0.361 175.267 175.510 0.198 0.000 1.124 179 N CA 0.268 53.399 53.050 0.134 0.000 0.838 179 N CB 0.235 38.821 38.487 0.165 0.000 0.994 179 N HN 0.532 nan 8.380 nan 0.000 0.489 180 M N 0.224 119.929 119.600 0.175 0.000 2.572 180 M HA 0.481 4.998 4.480 0.061 0.000 0.299 180 M C -1.196 175.230 176.300 0.210 0.000 1.205 180 M CA -1.049 54.331 55.300 0.133 0.000 0.876 180 M CB 2.525 35.187 32.600 0.103 0.000 1.728 180 M HN -0.057 nan 8.290 nan 0.000 0.458 181 F N -1.125 118.870 119.950 0.074 0.000 2.626 181 F HA 0.851 5.415 4.527 0.061 0.000 0.311 181 F C -1.390 174.454 175.800 0.074 0.000 1.088 181 F CA -1.273 56.763 58.000 0.061 0.000 0.949 181 F CB 0.787 39.819 39.000 0.053 0.000 1.322 181 F HN 0.492 nan 8.300 nan 0.000 0.461 182 c N 2.003 120.758 118.600 0.258 0.000 2.370 182 c HA 0.915 5.521 4.570 0.061 0.000 0.354 182 c C 0.104 174.385 174.090 0.319 0.000 1.218 182 c CA -0.084 56.354 56.329 0.181 0.000 2.154 182 c CB 0.530 43.119 42.510 0.130 0.000 2.391 182 c HN 1.038 nan 8.230 nan 0.000 0.540 183 A N 2.233 125.216 122.820 0.272 0.000 2.530 183 A HA 0.620 4.977 4.320 0.061 0.000 0.279 183 A C -1.465 176.166 177.584 0.078 0.000 1.109 183 A CA -0.362 51.752 52.037 0.128 0.000 0.763 183 A CB 0.228 19.219 19.000 -0.015 0.000 1.257 183 A HN 0.787 nan 8.150 nan 0.000 0.424 184 Y N 2.791 123.124 120.300 0.054 0.000 2.367 184 Y HA 0.330 4.916 4.550 0.061 0.000 0.342 184 Y C 1.237 177.154 175.900 0.028 0.000 0.979 184 Y CA -0.446 57.676 58.100 0.037 0.000 1.161 184 Y CB 1.211 39.690 38.460 0.033 0.000 1.155 184 Y HN 0.638 nan 8.280 nan 0.000 0.503 185 L N 2.340 123.640 121.223 0.128 0.000 2.291 185 L HA -0.115 4.262 4.340 0.061 0.000 0.214 185 L C 2.180 179.096 176.870 0.077 0.000 1.120 185 L CA 0.802 55.686 54.840 0.074 0.000 0.799 185 L CB -0.088 41.992 42.059 0.036 0.000 0.925 185 L HN 0.717 nan 8.230 nan 0.000 0.446 186 E N 1.171 121.435 120.200 0.108 0.000 2.482 186 E HA 0.015 4.402 4.350 0.061 0.000 0.196 186 E C 0.717 177.351 176.600 0.057 0.000 1.047 186 E CA 0.776 57.217 56.400 0.069 0.000 0.869 186 E CB 0.086 29.825 29.700 0.065 0.000 0.836 186 E HN 0.262 nan 8.360 nan 0.000 0.520 187 G N 1.675 110.525 108.800 0.083 0.000 3.391 187 G HA2 -0.186 3.810 3.960 0.061 0.000 0.683 187 G HA3 -0.186 3.810 3.960 0.061 0.000 0.683 187 G C -0.763 174.153 174.900 0.027 0.000 1.071 187 G CA -0.177 44.959 45.100 0.060 0.000 0.904 187 G HN 0.220 nan 8.290 nan 0.000 0.452 188 K N 0.406 120.805 120.400 -0.002 0.000 6.165 188 K HA 0.027 4.383 4.320 0.061 0.000 0.850 188 K C -0.693 175.999 176.600 0.154 0.000 2.178 188 K CA 1.120 57.415 56.287 0.013 0.000 1.624 188 K CB -0.367 32.019 32.500 -0.189 0.000 2.431 188 K HN 1.038 nan 8.250 nan 0.000 0.245 189 D N 0.285 120.758 120.400 0.122 0.000 2.671 189 D HA 0.331 5.007 4.640 0.061 0.000 0.273 189 D C -0.860 175.511 176.300 0.118 0.000 1.264 189 D CA 0.123 54.211 54.000 0.146 0.000 0.788 189 D CB 1.469 42.338 40.800 0.114 0.000 1.324 189 D HN 0.302 nan 8.370 nan 0.000 0.424 190 S N -0.349 115.438 115.700 0.144 0.000 2.655 190 S HA 0.740 5.247 4.470 0.061 0.000 0.265 190 S C 0.157 174.806 174.600 0.081 0.000 1.240 190 S CA -0.443 57.827 58.200 0.117 0.000 0.986 190 S CB 1.406 64.709 63.200 0.172 0.000 0.985 190 S HN 0.700 nan 8.310 nan 0.000 0.562 191 c N 0.244 118.896 118.600 0.087 0.000 3.292 191 c HA 0.483 5.090 4.570 0.061 0.000 0.369 191 c C -1.261 172.909 174.090 0.133 0.000 1.664 191 c CA -0.718 55.661 56.329 0.083 0.000 1.204 191 c CB 0.980 43.520 42.510 0.051 0.000 1.978 191 c HN 1.084 nan 8.230 nan 0.000 0.435 192 Q N 1.252 121.138 119.800 0.144 0.000 2.286 192 Q HA 0.408 4.785 4.340 0.061 0.000 0.290 192 Q C 0.762 176.963 176.000 0.335 0.000 1.049 192 Q CA 0.915 56.850 55.803 0.221 0.000 0.923 192 Q CB 0.227 29.098 28.738 0.222 0.000 1.183 192 Q HN 1.878 nan 8.270 nan 0.000 0.383 193 G N 3.030 112.037 108.800 0.345 0.000 2.232 193 G HA2 -0.221 3.776 3.960 0.061 0.000 0.226 193 G HA3 -0.221 3.776 3.960 0.061 0.000 0.226 193 G C 0.302 175.456 174.900 0.423 0.000 0.996 193 G CA 0.180 45.541 45.100 0.436 0.000 0.626 193 G HN 0.671 nan 8.290 nan 0.000 0.509 194 D N 1.002 121.577 120.400 0.291 0.000 2.346 194 D HA 0.203 4.879 4.640 0.061 0.000 0.206 194 D C 1.366 177.774 176.300 0.180 0.000 1.001 194 D CA 0.674 54.809 54.000 0.226 0.000 0.871 194 D CB 0.107 41.005 40.800 0.162 0.000 0.943 194 D HN 0.341 nan 8.370 nan 0.000 0.518 195 S N -0.359 115.450 115.700 0.181 0.000 2.599 195 S HA 0.226 4.733 4.470 0.061 0.000 0.303 195 S C 1.576 176.189 174.600 0.021 0.000 1.267 195 S CA 0.991 59.278 58.200 0.146 0.000 1.055 195 S CB 0.665 64.008 63.200 0.239 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.280 111.072 108.800 -0.013 0.000 2.253 196 G HA2 -0.201 3.796 3.960 0.061 0.000 0.251 196 G HA3 -0.201 3.796 3.960 0.061 0.000 0.251 196 G C 0.442 175.368 174.900 0.044 0.000 0.998 196 G CA 0.067 45.145 45.100 -0.036 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N 0.721 109.576 108.800 0.090 0.000 2.616 197 G HA2 0.620 4.617 3.960 0.061 0.000 0.268 197 G HA3 0.620 4.617 3.960 0.061 0.000 0.268 197 G C -2.041 172.942 174.900 0.137 0.000 1.213 197 G CA -0.316 44.854 45.100 0.118 0.000 0.926 197 G HN 0.347 nan 8.290 nan 0.000 0.523 198 P HA 0.325 nan 4.420 nan 0.000 0.282 198 P C -0.801 176.572 177.300 0.122 0.000 1.249 198 P CA -0.410 62.786 63.100 0.160 0.000 0.806 198 P CB 1.873 33.741 31.700 0.281 0.000 0.984 199 V N 3.721 123.686 119.914 0.084 0.000 2.349 199 V HA 0.223 4.380 4.120 0.061 0.000 0.284 199 V C 0.216 176.326 176.094 0.027 0.000 1.014 199 V CA -0.642 61.672 62.300 0.023 0.000 0.826 199 V CB 1.665 33.466 31.823 -0.037 0.000 1.009 199 V HN 0.269 nan 8.190 nan 0.000 0.431 200 V N 4.008 123.930 119.914 0.013 0.000 2.417 200 V HA 0.501 4.657 4.120 0.061 0.000 0.291 200 V C -0.236 175.843 176.094 -0.024 0.000 1.024 200 V CA -0.312 61.970 62.300 -0.030 0.000 0.861 200 V CB 1.754 33.545 31.823 -0.053 0.000 0.985 200 V HN 0.970 nan 8.190 nan 0.000 0.436 201 c N 2.668 121.240 118.600 -0.046 0.000 2.397 201 c HA 0.524 5.131 4.570 0.061 0.000 0.325 201 c C 0.788 174.850 174.090 -0.046 0.000 1.201 201 c CA -0.863 55.438 56.329 -0.048 0.000 1.377 201 c CB 0.559 43.022 42.510 -0.078 0.000 2.038 201 c HN 1.027 nan 8.230 nan 0.000 0.457 202 S N 1.270 116.952 115.700 -0.030 0.000 3.631 202 S HA -0.119 4.387 4.470 0.061 0.000 0.366 202 S C 1.232 175.814 174.600 -0.030 0.000 0.993 202 S CA 1.498 59.683 58.200 -0.026 0.000 1.167 202 S CB -1.565 61.615 63.200 -0.033 0.000 0.909 202 S HN 2.494 nan 8.310 nan 0.000 0.478 203 G N -0.702 108.080 108.800 -0.031 0.000 2.155 203 G HA2 -0.350 3.647 3.960 0.061 0.000 0.257 203 G HA3 -0.350 3.647 3.960 0.061 0.000 0.257 203 G C 0.041 174.892 174.900 -0.081 0.000 0.983 203 G CA 1.009 46.081 45.100 -0.047 0.000 0.676 203 G HN 0.624 nan 8.290 nan 0.000 0.528 210 Q N 2.291 122.115 119.800 0.040 0.000 2.392 210 Q HA 0.515 4.892 4.340 0.061 0.000 0.219 210 Q C 0.580 176.742 176.000 0.270 0.000 0.895 210 Q CA 0.805 56.656 55.803 0.080 0.000 0.929 210 Q CB 1.911 30.622 28.738 -0.044 0.000 1.077 210 Q HN 0.756 nan 8.270 nan 0.000 0.532 211 G N 0.209 109.180 108.800 0.285 0.000 2.672 211 G HA2 0.674 4.671 3.960 0.061 0.000 0.292 211 G HA3 0.674 4.671 3.960 0.061 0.000 0.292 211 G C -1.343 173.674 174.900 0.196 0.000 1.375 211 G CA -0.575 44.726 45.100 0.335 0.000 0.890 211 G HN 0.011 nan 8.290 nan 0.000 0.476 212 I N 0.689 121.367 120.570 0.179 0.000 2.465 212 I HA 0.260 4.466 4.170 0.061 0.000 0.291 212 I C 0.017 176.256 176.117 0.203 0.000 1.014 212 I CA -1.090 60.301 61.300 0.152 0.000 1.093 212 I CB 2.349 40.396 38.000 0.079 0.000 1.267 212 I HN 0.131 nan 8.210 nan 0.000 0.431 213 V N 5.165 125.217 119.914 0.230 0.000 2.475 213 V HA -0.036 4.121 4.120 0.061 0.000 0.292 213 V C 0.836 176.954 176.094 0.041 0.000 1.003 213 V CA 0.781 63.161 62.300 0.135 0.000 1.120 213 V CB 0.657 32.581 31.823 0.168 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.133 120.763 115.700 -0.117 0.000 3.142 214 S HA 0.356 4.863 4.470 0.061 0.000 0.223 214 S C 0.013 174.701 174.600 0.146 0.000 0.939 214 S CA -0.000 58.275 58.200 0.125 0.000 0.826 214 S CB 0.533 63.788 63.200 0.091 0.000 0.823 214 S HN 0.869 nan 8.310 nan 0.000 0.612 215 W N -0.062 121.071 121.300 -0.278 0.000 2.961 215 W HA 0.668 5.364 4.660 0.060 0.000 0.368 215 W C -0.319 176.021 176.519 -0.299 0.000 1.213 215 W CA -0.467 56.717 57.345 -0.268 0.000 1.173 215 W CB 0.303 29.604 29.460 -0.266 0.000 1.487 215 W HN 0.594 nan 8.180 nan 0.000 0.585 216 G N 0.074 108.918 108.800 0.073 0.000 2.342 216 G HA2 0.427 4.424 3.960 0.061 0.000 0.297 216 G HA3 0.427 4.424 3.960 0.061 0.000 0.297 216 G C -2.016 173.005 174.900 0.201 0.000 1.313 216 G CA -0.057 44.991 45.100 -0.086 0.000 0.830 216 G HN 0.734 nan 8.290 nan 0.000 0.506 220 c N 0.926 119.558 118.600 0.054 0.000 3.465 220 c HA 0.818 5.425 4.570 0.061 0.000 0.193 220 c C -0.493 173.626 174.090 0.048 0.000 1.515 220 c CA -0.693 55.666 56.329 0.050 0.000 1.340 220 c CB -0.829 41.704 42.510 0.038 0.000 1.928 220 c HN 0.612 nan 8.230 nan 0.000 0.510 221 Q N -0.058 119.773 119.800 0.051 0.000 2.896 221 Q HA 0.288 4.665 4.340 0.061 0.000 0.241 221 Q C -0.603 175.419 176.000 0.035 0.000 0.999 221 Q CA -0.286 55.541 55.803 0.039 0.000 0.912 221 Q CB 0.610 29.372 28.738 0.041 0.000 2.012 221 Q HN 0.525 nan 8.270 nan 0.000 0.489 222 K N 1.234 121.648 120.400 0.023 0.000 2.436 222 K HA 0.261 4.617 4.320 0.061 0.000 0.275 222 K C 0.657 177.255 176.600 -0.003 0.000 0.999 222 K CA 0.710 57.007 56.287 0.018 0.000 0.980 222 K CB -0.317 32.190 32.500 0.012 0.000 0.919 222 K HN 0.655 nan 8.250 nan 0.000 0.484 223 N N -0.178 118.516 118.700 -0.010 0.000 2.753 223 N HA -0.130 4.646 4.740 0.061 0.000 0.251 223 N C -0.881 174.557 175.510 -0.120 0.000 1.097 223 N CA 1.421 54.438 53.050 -0.054 0.000 0.786 223 N CB -0.482 37.970 38.487 -0.059 0.000 1.137 223 N HN 0.702 nan 8.380 nan 0.000 0.566 224 K N 0.126 120.487 120.400 -0.065 0.000 2.753 224 K HA 0.321 4.677 4.320 0.061 0.000 0.185 224 K C -2.361 174.284 176.600 0.075 0.000 1.071 224 K CA -1.105 55.136 56.287 -0.077 0.000 0.999 224 K CB 2.244 34.747 32.500 0.005 0.000 1.244 224 K HN 0.102 nan 8.250 nan 0.000 0.594 225 P HA 0.127 nan 4.420 nan 0.000 0.277 225 P C 0.405 177.764 177.300 0.097 0.000 1.271 225 P CA -0.256 62.913 63.100 0.115 0.000 0.795 225 P CB 0.812 32.570 31.700 0.096 0.000 1.101 226 G N -0.580 108.251 108.800 0.052 0.000 2.527 226 G HA2 0.433 4.430 3.960 0.061 0.000 0.248 226 G HA3 0.433 4.430 3.960 0.061 0.000 0.248 226 G C -0.641 174.001 174.900 -0.430 0.000 1.231 226 G CA -0.360 44.622 45.100 -0.197 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.570 227 V N 1.454 120.769 119.914 -0.999 0.000 2.555 227 V HA 0.524 4.681 4.120 0.061 0.000 0.302 227 V C -1.023 174.341 176.094 -1.216 0.000 1.038 227 V CA -0.654 60.986 62.300 -1.101 0.000 0.887 227 V CB 1.196 31.926 31.823 -1.821 0.000 0.991 227 V HN 0.656 nan 8.190 nan 0.000 0.434 228 Y N 0.447 120.327 120.300 -0.701 0.000 2.477 228 Y HA 0.471 5.056 4.550 0.059 0.000 0.347 228 Y C 0.672 176.253 175.900 -0.531 0.000 0.981 228 Y CA -0.831 56.860 58.100 -0.681 0.000 1.033 228 Y CB 2.075 39.868 38.460 -1.111 0.000 1.245 228 Y HN 0.555 nan 8.280 nan 0.000 0.455 229 T N 2.724 117.229 114.554 -0.080 0.000 2.888 229 T HA 0.056 4.443 4.350 0.061 0.000 0.301 229 T C 0.030 174.850 174.700 0.200 0.000 1.001 229 T CA -0.410 61.725 62.100 0.058 0.000 1.147 229 T CB 0.189 69.079 68.868 0.038 0.000 0.931 229 T HN 0.380 nan 8.240 nan 0.000 0.541 230 K N 3.793 124.402 120.400 0.348 0.000 2.183 230 K HA 0.220 4.577 4.320 0.061 0.000 0.272 230 K C 0.989 177.841 176.600 0.421 0.000 1.113 230 K CA -0.323 56.254 56.287 0.484 0.000 0.949 230 K CB -0.076 32.670 32.500 0.410 0.000 1.365 230 K HN 0.383 nan 8.250 nan 0.000 0.420 231 V N 3.316 123.453 119.914 0.371 0.000 2.490 231 V HA -0.324 3.833 4.120 0.061 0.000 0.250 231 V C 2.241 178.502 176.094 0.279 0.000 1.061 231 V CA 1.822 64.327 62.300 0.341 0.000 1.064 231 V CB -0.851 31.105 31.823 0.222 0.000 0.670 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.179 118.880 118.600 0.167 0.000 2.419 232 c HA -0.067 4.540 4.570 0.061 0.000 0.283 232 c C 2.222 176.335 174.090 0.038 0.000 1.373 232 c CA 0.491 56.870 56.329 0.083 0.000 1.781 232 c CB -1.657 40.869 42.510 0.027 0.000 1.886 232 c HN 0.567 nan 8.230 nan 0.000 0.520 233 N N 0.113 118.800 118.700 -0.020 0.000 2.494 233 N HA 0.033 4.810 4.740 0.061 0.000 0.182 233 N C 0.602 175.868 175.510 -0.406 0.000 1.076 233 N CA 0.975 53.867 53.050 -0.264 0.000 0.908 233 N CB -0.348 37.860 38.487 -0.464 0.000 0.967 233 N HN 0.774 nan 8.380 nan 0.000 0.449 234 Y N -1.285 119.081 120.300 0.109 0.000 2.557 234 Y HA 0.268 4.856 4.550 0.062 0.000 0.247 234 Y C 1.741 177.781 175.900 0.233 0.000 1.164 234 Y CA -0.272 57.947 58.100 0.198 0.000 1.218 234 Y CB 0.284 38.872 38.460 0.213 0.000 1.210 234 Y HN -0.207 nan 8.280 nan 0.000 0.529 235 V N -0.071 119.981 119.914 0.230 0.000 2.343 235 V HA -0.292 3.865 4.120 0.061 0.000 0.247 235 V C 2.335 178.507 176.094 0.129 0.000 1.051 235 V CA 2.458 64.853 62.300 0.157 0.000 1.036 235 V CB -0.760 31.115 31.823 0.086 0.000 0.654 235 V HN 0.584 nan 8.190 nan 0.000 0.451 236 S N -1.064 114.714 115.700 0.130 0.000 2.383 236 S HA -0.277 4.230 4.470 0.061 0.000 0.227 236 S C 1.709 176.391 174.600 0.136 0.000 1.026 236 S CA 1.373 59.631 58.200 0.097 0.000 0.981 236 S CB -0.850 62.400 63.200 0.082 0.000 0.818 236 S HN 0.720 nan 8.310 nan 0.000 0.472 237 W N 2.300 123.642 121.300 0.069 0.000 2.358 237 W HA 0.039 4.735 4.660 0.060 0.000 0.303 237 W C 1.776 178.314 176.519 0.031 0.000 1.208 237 W CA 1.239 58.635 57.345 0.085 0.000 1.274 237 W CB -0.416 29.183 29.460 0.230 0.000 1.138 237 W HN 0.257 nan 8.180 nan 0.000 0.515 238 I N 0.763 121.371 120.570 0.063 0.000 2.163 238 I HA -0.366 3.841 4.170 0.061 0.000 0.243 238 I C 2.513 178.412 176.117 -0.364 0.000 1.085 238 I CA 1.753 62.914 61.300 -0.232 0.000 1.347 238 I CB -0.670 37.336 38.000 0.010 0.000 1.044 238 I HN -0.071 nan 8.210 nan 0.000 0.408 239 K N 0.380 120.660 120.400 -0.200 0.000 2.026 239 K HA -0.220 4.136 4.320 0.061 0.000 0.208 239 K C 2.182 178.631 176.600 -0.251 0.000 1.048 239 K CA 1.505 57.667 56.287 -0.209 0.000 0.929 239 K CB -0.215 32.221 32.500 -0.107 0.000 0.713 239 K HN 0.423 nan 8.250 nan 0.000 0.439 240 Q N -0.169 119.494 119.800 -0.228 0.000 2.124 240 Q HA -0.112 4.265 4.340 0.061 0.000 0.202 240 Q C 2.036 177.844 176.000 -0.321 0.000 0.977 240 Q CA 1.713 57.386 55.803 -0.216 0.000 0.850 240 Q CB -0.066 28.587 28.738 -0.142 0.000 0.901 240 Q HN 0.296 nan 8.270 nan 0.000 0.429 241 T N 1.074 115.306 114.554 -0.535 0.000 2.777 241 T HA -0.050 4.337 4.350 0.061 0.000 0.266 241 T C 1.847 176.219 174.700 -0.547 0.000 1.040 241 T CA 0.779 62.523 62.100 -0.594 0.000 1.141 241 T CB -0.082 68.184 68.868 -1.003 0.000 0.868 241 T HN 0.198 nan 8.240 nan 0.000 0.444 242 I N 1.333 121.471 120.570 -0.719 0.000 2.315 242 I HA -0.125 4.081 4.170 0.061 0.000 0.248 242 I C 2.820 178.708 176.117 -0.382 0.000 1.117 242 I CA 0.910 61.671 61.300 -0.898 0.000 1.404 242 I CB -0.384 36.953 38.000 -1.106 0.000 1.071 242 I HN 0.190 nan 8.210 nan 0.000 0.419 243 A N 0.386 123.039 122.820 -0.278 0.000 2.066 243 A HA -0.129 4.227 4.320 0.061 0.000 0.218 243 A C 2.236 179.772 177.584 -0.080 0.000 1.157 243 A CA 1.677 53.631 52.037 -0.138 0.000 0.670 243 A CB -0.436 18.491 19.000 -0.123 0.000 0.804 243 A HN 0.512 nan 8.150 nan 0.000 0.453 244 S N -1.113 114.529 115.700 -0.097 0.000 2.540 244 S HA 0.222 4.728 4.470 0.061 0.000 0.218 244 S C 0.450 175.055 174.600 0.007 0.000 0.977 244 S CA -0.616 57.557 58.200 -0.045 0.000 0.918 244 S CB -0.033 63.129 63.200 -0.063 0.000 0.806 244 S HN 0.484 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.736 118.700 0.060 0.000 1.763 245 N HA 0.000 4.777 4.740 0.061 0.000 0.220 245 N CA 0.000 53.159 53.050 0.182 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667