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 1d6r_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 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.152 124.062 119.914 -0.006 0.000 2.394 17 V HA 0.648 4.768 4.120 -0.000 0.000 0.282 17 V C 1.164 177.262 176.094 0.008 0.000 1.031 17 V CA 0.533 62.829 62.300 -0.006 0.000 0.881 17 V CB 1.205 33.031 31.823 0.005 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.451 18 G N 3.669 112.468 108.800 -0.002 0.000 2.160 18 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.251 18 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.251 18 G C 0.487 175.403 174.900 0.028 0.000 1.008 18 G CA 0.209 45.311 45.100 0.003 0.000 0.724 18 G HN 1.281 nan 8.290 nan 0.000 0.514 19 G N -0.821 107.988 108.800 0.016 0.000 2.583 19 G HA2 0.840 4.800 3.960 -0.000 0.000 0.280 19 G HA3 0.840 4.800 3.960 -0.000 0.000 0.280 19 G C -0.295 174.642 174.900 0.062 0.000 1.376 19 G CA -0.465 44.645 45.100 0.016 0.000 1.043 19 G HN 1.244 nan 8.290 nan 0.000 0.538 20 Y N -3.157 117.126 120.300 -0.028 0.000 2.602 20 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 20 Y C -0.043 175.830 175.900 -0.044 0.000 1.029 20 Y CA -1.332 56.750 58.100 -0.031 0.000 1.080 20 Y CB 0.783 39.228 38.460 -0.024 0.000 1.284 20 Y HN 0.380 nan 8.280 nan 0.000 0.485 21 T N 2.007 116.583 114.554 0.036 0.000 2.751 21 T HA 0.050 4.400 4.350 -0.000 0.000 0.290 21 T C 0.905 175.606 174.700 0.002 0.000 0.919 21 T CA -0.237 61.845 62.100 -0.031 0.000 1.136 21 T CB -0.012 68.872 68.868 0.027 0.000 0.875 21 T HN 0.929 nan 8.240 nan 0.000 0.532 22 c N 2.830 121.338 118.600 -0.153 0.000 2.376 22 c HA 0.217 4.787 4.570 -0.000 0.000 0.275 22 c C 1.740 175.845 174.090 0.025 0.000 1.200 22 c CA 0.758 57.030 56.329 -0.095 0.000 1.756 22 c CB -1.643 40.749 42.510 -0.195 0.000 2.050 22 c HN 1.254 nan 8.230 nan 0.000 0.460 23 G N -0.968 107.829 108.800 -0.005 0.000 2.906 23 G HA2 0.426 4.386 3.960 -0.000 0.000 0.686 23 G HA3 0.426 4.386 3.960 -0.000 0.000 0.686 23 G C -0.451 174.447 174.900 -0.003 0.000 1.170 23 G CA -0.436 44.672 45.100 0.014 0.000 0.775 23 G HN 1.188 nan 8.290 nan 0.000 0.630 24 A N 2.496 125.323 122.820 0.012 0.000 2.573 24 A HA 0.450 4.770 4.320 -0.000 0.000 0.250 24 A C 1.541 179.128 177.584 0.006 0.000 1.049 24 A CA 1.234 53.282 52.037 0.018 0.000 0.767 24 A CB -0.199 18.821 19.000 0.033 0.000 0.965 24 A HN 2.064 nan 8.150 nan 0.000 0.514 25 N N 0.879 119.578 118.700 -0.002 0.000 2.741 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 25 N C 0.974 176.462 175.510 -0.036 0.000 1.112 25 N CA 1.627 54.668 53.050 -0.016 0.000 0.750 25 N CB -1.895 36.595 38.487 0.005 0.000 1.119 25 N HN 1.112 nan 8.380 nan 0.000 0.561 26 T N -3.599 110.925 114.554 -0.050 0.000 3.023 26 T HA 0.128 4.478 4.350 -0.000 0.000 0.266 26 T C 0.956 175.599 174.700 -0.095 0.000 1.093 26 T CA 0.866 62.940 62.100 -0.043 0.000 1.129 26 T CB 0.239 69.099 68.868 -0.014 0.000 0.899 26 T HN 0.050 nan 8.240 nan 0.000 0.491 27 V N 3.496 123.287 119.914 -0.205 0.000 2.294 27 V HA 0.310 4.430 4.120 -0.000 0.000 0.258 27 V C -1.769 173.997 176.094 -0.546 0.000 1.080 27 V CA -1.657 60.367 62.300 -0.459 0.000 1.128 27 V CB 0.794 32.322 31.823 -0.492 0.000 1.323 27 V HN 0.233 nan 8.190 nan 0.000 0.498 28 P HA -0.137 nan 4.420 nan 0.000 0.229 28 P C 0.818 178.050 177.300 -0.115 0.000 1.150 28 P CA 1.165 64.176 63.100 -0.148 0.000 0.765 28 P CB -0.107 31.585 31.700 -0.013 0.000 0.783 29 Y N -2.188 118.139 120.300 0.044 0.000 2.449 29 Y HA 0.425 4.975 4.550 -0.000 0.000 0.254 29 Y C 1.083 177.022 175.900 0.067 0.000 1.140 29 Y CA -1.197 56.935 58.100 0.054 0.000 1.272 29 Y CB -1.203 37.284 38.460 0.045 0.000 1.114 29 Y HN -0.175 nan 8.280 nan 0.000 0.525 30 Q N 2.918 122.571 119.800 -0.246 0.000 2.289 30 Q HA 0.373 4.713 4.340 -0.000 0.000 0.273 30 Q C -0.388 175.698 176.000 0.143 0.000 1.029 30 Q CA -0.277 55.503 55.803 -0.040 0.000 0.896 30 Q CB 1.130 29.732 28.738 -0.228 0.000 1.182 30 Q HN 0.372 nan 8.270 nan 0.000 0.385 31 V N 1.327 121.370 119.914 0.214 0.000 2.960 31 V HA 0.844 4.964 4.120 -0.000 0.000 0.315 31 V C -0.759 175.523 176.094 0.314 0.000 1.087 31 V CA -0.487 61.950 62.300 0.228 0.000 0.982 31 V CB 2.087 33.988 31.823 0.130 0.000 1.039 31 V HN 0.782 nan 8.190 nan 0.000 0.437 32 S N 3.807 119.603 115.700 0.160 0.000 2.451 32 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 32 S C -0.690 173.810 174.600 -0.167 0.000 1.116 32 S CA -0.767 57.457 58.200 0.041 0.000 1.093 32 S CB 0.605 63.599 63.200 -0.344 0.000 1.017 32 S HN 0.823 nan 8.310 nan 0.000 0.482 33 L N 5.194 126.165 121.223 -0.421 0.000 2.275 33 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 33 L C 0.722 177.192 176.870 -0.668 0.000 1.046 33 L CA -0.690 53.791 54.840 -0.599 0.000 0.805 33 L CB 0.911 42.431 42.059 -0.899 0.000 1.193 33 L HN 0.679 nan 8.230 nan 0.000 0.426 38 G N 0.543 109.159 108.800 -0.306 0.000 2.218 38 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 38 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 38 G C -0.194 174.753 174.900 0.078 0.000 0.994 38 G CA 0.558 45.604 45.100 -0.090 0.000 0.637 38 G HN 2.011 nan 8.290 nan 0.000 0.505 39 Y N -2.486 117.798 120.300 -0.027 0.000 2.687 39 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 39 Y C -0.479 175.453 175.900 0.053 0.000 1.189 39 Y CA -1.296 56.797 58.100 -0.011 0.000 1.097 39 Y CB 0.103 38.555 38.460 -0.014 0.000 1.342 39 Y HN 0.447 nan 8.280 nan 0.000 0.461 40 H N 2.599 121.696 119.070 0.045 0.000 2.975 40 H HA 0.309 4.865 4.556 -0.000 0.000 0.303 40 H C -0.096 175.326 175.328 0.156 0.000 1.023 40 H CA 0.530 56.539 56.048 -0.065 0.000 1.473 40 H CB 0.450 30.112 29.762 -0.167 0.000 1.498 40 H HN 0.651 nan 8.280 nan 0.000 0.549 41 F N 1.077 120.701 119.950 -0.542 0.000 2.831 41 F HA 0.441 4.968 4.527 -0.000 0.000 0.334 41 F C -0.383 175.240 175.800 -0.296 0.000 1.071 41 F CA -0.677 57.187 58.000 -0.227 0.000 1.172 41 F CB -0.015 38.933 39.000 -0.087 0.000 1.054 41 F HN 0.445 nan 8.300 nan 0.000 0.572 42 c N 0.273 118.179 118.600 -1.157 0.000 3.306 42 c HA 0.770 5.340 4.570 -0.000 0.000 0.335 42 c C 0.567 174.350 174.090 -0.512 0.000 1.382 42 c CA -0.542 55.410 56.329 -0.629 0.000 1.254 42 c CB 1.195 43.398 42.510 -0.512 0.000 1.555 42 c HN 0.670 nan 8.230 nan 0.000 0.463 43 G N -0.418 108.335 108.800 -0.079 0.000 2.705 43 G HA2 0.851 4.811 3.960 -0.000 0.000 0.299 43 G HA3 0.851 4.811 3.960 -0.000 0.000 0.299 43 G C -0.349 174.561 174.900 0.017 0.000 1.315 43 G CA 0.148 45.317 45.100 0.115 0.000 1.045 43 G HN 1.498 nan 8.290 nan 0.000 0.517 44 G N -1.878 106.978 108.800 0.094 0.000 2.495 44 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 44 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 44 G C -1.435 173.553 174.900 0.147 0.000 1.397 44 G CA -0.263 44.888 45.100 0.085 0.000 0.790 44 G HN 0.988 nan 8.290 nan 0.000 0.486 45 S N -0.630 115.162 115.700 0.153 0.000 2.571 45 S HA 0.509 4.979 4.470 -0.000 0.000 0.284 45 S C -1.004 173.700 174.600 0.173 0.000 1.128 45 S CA -0.519 57.804 58.200 0.205 0.000 0.970 45 S CB 1.791 65.098 63.200 0.178 0.000 1.039 45 S HN 0.748 nan 8.310 nan 0.000 0.485 46 L N 4.422 125.764 121.223 0.197 0.000 2.369 46 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 46 L C 0.559 177.517 176.870 0.147 0.000 1.108 46 L CA 0.110 55.050 54.840 0.167 0.000 0.852 46 L CB 0.052 42.213 42.059 0.170 0.000 1.169 46 L HN 0.814 nan 8.230 nan 0.000 0.452 47 I N 1.945 122.597 120.570 0.136 0.000 3.854 47 I HA 0.322 4.492 4.170 -0.000 0.000 0.312 47 I C 0.495 176.668 176.117 0.093 0.000 1.273 47 I CA 0.071 61.427 61.300 0.093 0.000 1.298 47 I CB -0.264 37.773 38.000 0.062 0.000 1.071 47 I HN 0.703 nan 8.210 nan 0.000 0.428 48 N N 0.077 118.860 118.700 0.138 0.000 3.277 48 N HA 0.073 4.813 4.740 -0.000 0.000 0.278 48 N C 0.336 175.928 175.510 0.136 0.000 1.544 48 N CA 0.072 53.203 53.050 0.134 0.000 0.869 48 N CB 0.867 39.437 38.487 0.139 0.000 1.584 48 N HN -0.047 nan 8.380 nan 0.000 0.564 49 S N -0.990 114.776 115.700 0.110 0.000 2.442 49 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 49 S C 1.029 175.657 174.600 0.045 0.000 1.007 49 S CA 1.134 59.377 58.200 0.073 0.000 0.965 49 S CB -0.366 62.865 63.200 0.053 0.000 0.773 49 S HN 0.622 nan 8.310 nan 0.000 0.504 50 Q N -1.260 118.576 119.800 0.060 0.000 2.164 50 Q HA 0.264 4.604 4.340 -0.000 0.000 0.226 50 Q C -1.332 174.472 176.000 -0.326 0.000 0.813 50 Q CA -0.187 55.541 55.803 -0.124 0.000 0.978 50 Q CB 0.777 29.407 28.738 -0.180 0.000 1.149 50 Q HN 0.635 nan 8.270 nan 0.000 0.489 51 W N 0.244 121.545 121.300 0.002 0.000 2.839 51 W HA 0.511 5.171 4.660 0.000 0.000 0.334 51 W C -0.718 175.807 176.519 0.011 0.000 1.064 51 W CA -0.589 56.753 57.345 -0.004 0.000 1.236 51 W CB 1.401 30.846 29.460 -0.025 0.000 1.405 51 W HN -0.349 nan 8.180 nan 0.000 0.478 52 V N 3.632 123.711 119.914 0.274 0.000 2.667 52 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 52 V C -0.778 175.430 176.094 0.189 0.000 1.048 52 V CA -1.177 61.234 62.300 0.186 0.000 0.928 52 V CB 1.942 33.832 31.823 0.113 0.000 1.004 52 V HN 0.320 nan 8.190 nan 0.000 0.444 53 V N 3.802 123.801 119.914 0.142 0.000 2.448 53 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 53 V C -0.145 176.006 176.094 0.094 0.000 1.025 53 V CA 0.443 62.816 62.300 0.122 0.000 0.859 53 V CB 1.713 33.600 31.823 0.107 0.000 0.988 53 V HN 0.990 nan 8.190 nan 0.000 0.431 54 S N 4.797 120.540 115.700 0.073 0.000 2.921 54 S HA 0.916 5.386 4.470 -0.000 0.000 0.315 54 S C -0.119 174.475 174.600 -0.010 0.000 1.087 54 S CA -0.072 58.142 58.200 0.023 0.000 0.877 54 S CB 1.738 64.929 63.200 -0.015 0.000 1.340 54 S HN 1.576 nan 8.310 nan 0.000 0.622 55 A N 0.441 123.205 122.820 -0.093 0.000 2.310 55 A HA 0.723 5.043 4.320 -0.000 0.000 0.299 55 A C 1.072 178.518 177.584 -0.231 0.000 1.147 55 A CA 0.112 52.046 52.037 -0.171 0.000 0.818 55 A CB 0.429 19.211 19.000 -0.363 0.000 1.096 55 A HN 1.201 nan 8.150 nan 0.000 0.495 56 A N 1.210 123.866 122.820 -0.274 0.000 2.019 56 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 56 A C 1.712 179.052 177.584 -0.408 0.000 1.164 56 A CA 1.727 53.488 52.037 -0.459 0.000 0.644 56 A CB -0.931 17.514 19.000 -0.925 0.000 0.805 56 A HN 1.061 nan 8.150 nan 0.000 0.449 57 H N -2.325 116.607 119.070 -0.229 0.000 2.546 57 H HA 0.004 4.560 4.556 -0.000 0.000 0.277 57 H C 1.355 176.738 175.328 0.092 0.000 1.004 57 H CA 1.175 57.235 56.048 0.021 0.000 1.231 57 H CB -0.691 29.159 29.762 0.147 0.000 1.382 57 H HN 0.397 nan 8.280 nan 0.000 0.580 58 c N 1.217 119.673 118.600 -0.240 0.000 2.626 58 c HA 0.062 4.632 4.570 -0.000 0.000 0.266 58 c C 0.901 175.059 174.090 0.114 0.000 1.317 58 c CA -0.679 55.637 56.329 -0.022 0.000 1.716 58 c CB -2.275 40.186 42.510 -0.082 0.000 1.819 58 c HN 0.561 nan 8.230 nan 0.000 0.578 59 Y N 3.441 123.736 120.300 -0.009 0.000 2.712 59 Y HA 0.291 4.841 4.550 -0.000 0.000 0.333 59 Y C 0.358 176.248 175.900 -0.017 0.000 1.225 59 Y CA 0.853 58.956 58.100 0.003 0.000 1.499 59 Y CB 0.140 38.589 38.460 -0.017 0.000 1.288 59 Y HN 0.395 nan 8.280 nan 0.000 0.575 60 K N 3.406 123.054 120.400 -1.254 0.000 2.642 60 K HA 0.483 4.803 4.320 -0.000 0.000 0.290 60 K C -1.613 174.424 176.600 -0.938 0.000 1.006 60 K CA -0.466 55.172 56.287 -1.082 0.000 0.869 60 K CB 1.064 33.148 32.500 -0.693 0.000 1.499 60 K HN 0.707 nan 8.250 nan 0.000 0.403 61 S N -0.219 115.143 115.700 -0.563 0.000 2.687 61 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 61 S C 0.557 175.027 174.600 -0.215 0.000 1.170 61 S CA 0.158 58.187 58.200 -0.287 0.000 1.008 61 S CB 1.094 64.225 63.200 -0.115 0.000 1.026 61 S HN 1.533 nan 8.310 nan 0.000 0.541 62 G N 0.751 109.471 108.800 -0.133 0.000 2.370 62 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.295 62 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.295 62 G C -0.408 174.416 174.900 -0.126 0.000 1.045 62 G CA 0.100 45.131 45.100 -0.114 0.000 1.199 62 G HN 0.807 nan 8.290 nan 0.000 0.513 63 I N -0.109 120.406 120.570 -0.092 0.000 2.460 63 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 63 I C 0.426 176.509 176.117 -0.056 0.000 0.989 63 I CA -0.662 60.608 61.300 -0.049 0.000 1.173 63 I CB 1.900 39.903 38.000 0.005 0.000 1.338 63 I HN 0.391 nan 8.210 nan 0.000 0.456 64 Q N 5.055 124.811 119.800 -0.074 0.000 2.337 64 Q HA 0.537 4.877 4.340 -0.000 0.000 0.266 64 Q C -1.692 174.240 176.000 -0.113 0.000 1.023 64 Q CA -0.731 55.015 55.803 -0.095 0.000 0.829 64 Q CB 2.238 30.892 28.738 -0.139 0.000 1.306 64 Q HN 0.466 nan 8.270 nan 0.000 0.449 65 V N 4.381 124.251 119.914 -0.073 0.000 2.439 65 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 65 V C -0.330 175.750 176.094 -0.022 0.000 1.039 65 V CA -0.503 61.764 62.300 -0.056 0.000 0.913 65 V CB 1.311 33.125 31.823 -0.015 0.000 0.983 65 V HN 0.744 nan 8.190 nan 0.000 0.460 66 R N 5.352 125.828 120.500 -0.040 0.000 2.337 66 R HA 0.687 5.027 4.340 -0.000 0.000 0.319 66 R C -1.149 175.229 176.300 0.131 0.000 0.954 66 R CA -0.544 55.592 56.100 0.060 0.000 0.840 66 R CB 1.270 31.457 30.300 -0.187 0.000 1.164 66 R HN 0.544 nan 8.270 nan 0.000 0.472 70 E N 0.344 120.654 120.200 0.183 0.000 2.373 70 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 70 E C 0.160 176.940 176.600 0.301 0.000 1.073 70 E CA -0.038 56.486 56.400 0.206 0.000 0.894 70 E CB 2.391 32.168 29.700 0.129 0.000 1.008 70 E HN 0.218 nan 8.360 nan 0.000 0.420 71 D N 0.302 120.853 120.400 0.252 0.000 3.093 71 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 71 D C -0.273 176.221 176.300 0.322 0.000 1.512 71 D CA -0.117 54.052 54.000 0.282 0.000 1.420 71 D CB 0.310 41.196 40.800 0.144 0.000 1.166 71 D HN 0.226 nan 8.370 nan 0.000 0.285 72 N N 1.368 120.170 118.700 0.170 0.000 2.437 72 N HA 0.109 4.849 4.740 -0.000 0.000 0.243 72 N C 1.192 176.716 175.510 0.024 0.000 1.041 72 N CA -0.130 52.994 53.050 0.124 0.000 0.940 72 N CB 0.738 39.274 38.487 0.082 0.000 1.133 72 N HN 0.431 nan 8.380 nan 0.000 0.506 73 I N 0.599 121.101 120.570 -0.113 0.000 3.083 73 I HA -0.039 4.131 4.170 -0.000 0.000 0.273 73 I C 0.392 176.428 176.117 -0.136 0.000 1.297 73 I CA 0.903 62.036 61.300 -0.277 0.000 1.452 73 I CB -0.198 37.401 38.000 -0.669 0.000 1.078 73 I HN 0.322 nan 8.210 nan 0.000 0.484 74 N N -0.058 118.610 118.700 -0.054 0.000 2.236 74 N HA 0.244 4.984 4.740 -0.000 0.000 0.196 74 N C -0.662 174.855 175.510 0.012 0.000 1.114 74 N CA -0.124 52.914 53.050 -0.020 0.000 0.859 74 N CB 1.221 39.704 38.487 -0.006 0.000 0.982 74 N HN 0.113 nan 8.380 nan 0.000 0.493 75 V N 1.417 121.347 119.914 0.026 0.000 2.577 75 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 75 V C -0.187 175.939 176.094 0.054 0.000 1.042 75 V CA -0.912 61.411 62.300 0.038 0.000 0.872 75 V CB 2.177 34.021 31.823 0.035 0.000 0.998 75 V HN -0.260 nan 8.190 nan 0.000 0.423 76 V N 4.530 124.476 119.914 0.053 0.000 2.415 76 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 76 V C 1.022 177.122 176.094 0.011 0.000 1.042 76 V CA 0.310 62.633 62.300 0.038 0.000 1.000 76 V CB 0.582 32.416 31.823 0.018 0.000 1.015 76 V HN 1.025 nan 8.190 nan 0.000 0.478 77 E N 3.522 123.727 120.200 0.008 0.000 2.481 77 E HA 0.275 4.625 4.350 -0.000 0.000 0.198 77 E C 1.520 178.111 176.600 -0.015 0.000 1.027 77 E CA 0.514 56.917 56.400 0.005 0.000 0.900 77 E CB 0.676 30.390 29.700 0.023 0.000 0.993 77 E HN 1.015 nan 8.360 nan 0.000 0.482 78 G N 1.840 110.614 108.800 -0.044 0.000 2.131 78 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 78 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 78 G C 0.491 175.354 174.900 -0.062 0.000 0.990 78 G CA 0.078 45.141 45.100 -0.062 0.000 0.671 78 G HN 0.175 nan 8.290 nan 0.000 0.521 79 N N -0.003 118.664 118.700 -0.056 0.000 2.159 79 N HA 0.159 4.899 4.740 -0.000 0.000 0.217 79 N C 0.320 175.795 175.510 -0.060 0.000 1.223 79 N CA 0.244 53.269 53.050 -0.041 0.000 0.896 79 N CB 0.636 39.119 38.487 -0.008 0.000 1.064 79 N HN 0.600 nan 8.380 nan 0.000 0.518 80 E N 0.993 121.121 120.200 -0.120 0.000 2.373 80 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 80 E C -0.219 176.216 176.600 -0.276 0.000 1.073 80 E CA 0.183 56.476 56.400 -0.180 0.000 0.894 80 E CB 0.889 30.382 29.700 -0.345 0.000 1.008 80 E HN 0.054 nan 8.360 nan 0.000 0.420 81 Q N 1.775 121.480 119.800 -0.158 0.000 2.292 81 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 81 Q C -1.039 175.039 176.000 0.130 0.000 1.024 81 Q CA -0.276 55.471 55.803 -0.095 0.000 0.768 81 Q CB 1.655 30.383 28.738 -0.016 0.000 1.250 81 Q HN 0.490 nan 8.270 nan 0.000 0.447 82 F N 3.892 123.827 119.950 -0.026 0.000 2.375 82 F HA 0.566 5.093 4.527 -0.000 0.000 0.361 82 F C -0.075 175.703 175.800 -0.036 0.000 1.117 82 F CA -0.981 56.998 58.000 -0.035 0.000 1.037 82 F CB 0.991 39.968 39.000 -0.038 0.000 1.192 82 F HN 0.295 nan 8.300 nan 0.000 0.452 83 I N 1.925 122.575 120.570 0.134 0.000 2.533 83 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 83 I C -0.260 175.860 176.117 0.004 0.000 1.056 83 I CA -0.603 60.725 61.300 0.047 0.000 1.057 83 I CB 2.173 40.184 38.000 0.018 0.000 1.240 83 I HN 0.375 nan 8.210 nan 0.000 0.423 84 S N 3.285 118.978 115.700 -0.013 0.000 2.592 84 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 84 S C 0.273 174.840 174.600 -0.055 0.000 1.326 84 S CA -0.656 57.523 58.200 -0.035 0.000 1.024 84 S CB 1.292 64.472 63.200 -0.035 0.000 0.921 84 S HN 0.701 nan 8.310 nan 0.000 0.527 85 A N 1.617 124.402 122.820 -0.058 0.000 2.388 85 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 85 A C 1.183 178.719 177.584 -0.080 0.000 1.095 85 A CA -0.207 51.785 52.037 -0.075 0.000 0.791 85 A CB 0.176 19.146 19.000 -0.049 0.000 1.029 85 A HN 0.906 nan 8.150 nan 0.000 0.489 86 S N 0.815 116.444 115.700 -0.117 0.000 2.492 86 S HA 0.213 4.683 4.470 -0.000 0.000 0.218 86 S C 0.389 174.947 174.600 -0.071 0.000 1.016 86 S CA 0.457 58.599 58.200 -0.097 0.000 0.916 86 S CB -0.239 62.887 63.200 -0.122 0.000 0.791 86 S HN 0.881 nan 8.310 nan 0.000 0.513 87 K N -0.203 120.148 120.400 -0.080 0.000 2.587 87 K HA 0.611 4.931 4.320 -0.000 0.000 0.276 87 K C -1.772 174.846 176.600 0.031 0.000 0.956 87 K CA -0.679 55.601 56.287 -0.012 0.000 0.857 87 K CB 1.407 33.909 32.500 0.004 0.000 1.431 87 K HN -0.053 nan 8.250 nan 0.000 0.420 88 S N 1.610 117.382 115.700 0.119 0.000 2.538 88 S HA 0.590 5.060 4.470 -0.000 0.000 0.288 88 S C -0.735 173.981 174.600 0.193 0.000 1.108 88 S CA -0.816 57.499 58.200 0.191 0.000 0.971 88 S CB 0.767 64.139 63.200 0.286 0.000 1.041 88 S HN 0.508 nan 8.310 nan 0.000 0.483 89 I N 2.645 123.349 120.570 0.224 0.000 2.448 89 I HA 0.322 4.492 4.170 -0.000 0.000 0.281 89 I C -0.566 175.707 176.117 0.261 0.000 1.027 89 I CA -0.839 60.589 61.300 0.213 0.000 1.111 89 I CB 1.532 39.673 38.000 0.234 0.000 1.236 89 I HN 0.253 nan 8.210 nan 0.000 0.452 90 V N 4.844 124.840 119.914 0.137 0.000 2.686 90 V HA 0.052 4.172 4.120 -0.000 0.000 0.295 90 V C 0.811 176.971 176.094 0.109 0.000 1.055 90 V CA -0.340 62.013 62.300 0.090 0.000 1.050 90 V CB 0.780 32.566 31.823 -0.063 0.000 0.984 90 V HN 0.627 nan 8.190 nan 0.000 0.482 91 H N 7.618 126.617 119.070 -0.119 0.000 3.140 91 H HA -0.009 4.547 4.556 0.000 0.000 0.316 91 H C -1.444 173.731 175.328 -0.255 0.000 0.986 91 H CA -0.913 54.811 56.048 -0.540 0.000 1.397 91 H CB 1.417 30.774 29.762 -0.675 0.000 1.377 91 H HN 0.414 nan 8.280 nan 0.000 0.585 92 P HA -0.106 nan 4.420 nan 0.000 0.218 92 P C 0.465 177.793 177.300 0.046 0.000 1.146 92 P CA 1.120 64.110 63.100 -0.183 0.000 0.813 92 P CB 0.339 31.913 31.700 -0.209 0.000 0.778 93 S N -2.351 113.544 115.700 0.325 0.000 2.601 93 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 93 S C 0.149 174.838 174.600 0.148 0.000 1.001 93 S CA -0.683 57.630 58.200 0.189 0.000 0.984 93 S CB -0.940 62.333 63.200 0.123 0.000 0.842 93 S HN 0.185 nan 8.310 nan 0.000 0.474 94 Y N 3.418 123.746 120.300 0.046 0.000 2.717 94 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 94 Y C 0.175 176.063 175.900 -0.021 0.000 1.217 94 Y CA 0.132 58.221 58.100 -0.019 0.000 1.506 94 Y CB 0.317 38.776 38.460 -0.002 0.000 1.268 94 Y HN 0.123 nan 8.280 nan 0.000 0.561 95 N N 3.974 122.339 118.700 -0.559 0.000 2.518 95 N HA 0.053 4.793 4.740 -0.000 0.000 0.254 95 N C 0.028 174.975 175.510 -0.937 0.000 0.979 95 N CA 0.003 52.702 53.050 -0.585 0.000 0.930 95 N CB 1.276 39.596 38.487 -0.279 0.000 1.152 95 N HN 0.749 nan 8.380 nan 0.000 0.505 96 S N 2.213 117.322 115.700 -0.985 0.000 2.555 96 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 96 S C 1.291 175.684 174.600 -0.345 0.000 0.978 96 S CA 0.250 58.035 58.200 -0.691 0.000 0.934 96 S CB -0.025 63.007 63.200 -0.281 0.000 0.766 96 S HN 0.636 nan 8.310 nan 0.000 0.533 97 N N 1.914 120.423 118.700 -0.317 0.000 2.305 97 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 97 N C 1.646 176.990 175.510 -0.276 0.000 1.019 97 N CA 1.911 54.818 53.050 -0.239 0.000 0.869 97 N CB -0.042 38.334 38.487 -0.185 0.000 1.000 97 N HN 0.676 nan 8.380 nan 0.000 0.431 98 T N -1.701 112.683 114.554 -0.284 0.000 3.022 98 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 98 T C 1.095 175.592 174.700 -0.339 0.000 1.060 98 T CA -0.020 61.900 62.100 -0.299 0.000 1.013 98 T CB 0.181 68.930 68.868 -0.198 0.000 0.982 98 T HN 0.239 nan 8.240 nan 0.000 0.508 99 L N 0.508 121.555 121.223 -0.293 0.000 4.140 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.406 99 L C 0.261 177.144 176.870 0.021 0.000 1.175 99 L CA 0.120 54.882 54.840 -0.129 0.000 0.939 99 L CB -2.532 39.393 42.059 -0.222 0.000 2.105 99 L HN 0.535 nan 8.230 nan 0.000 0.803 100 N N 1.555 120.227 118.700 -0.046 0.000 2.520 100 N HA 0.126 4.866 4.740 -0.000 0.000 0.273 100 N C 0.396 175.946 175.510 0.066 0.000 1.155 100 N CA -0.109 52.955 53.050 0.023 0.000 0.967 100 N CB 0.359 38.833 38.487 -0.022 0.000 1.092 100 N HN 0.309 nan 8.380 nan 0.000 0.457 101 N N 1.959 120.703 118.700 0.072 0.000 2.746 101 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 101 N C -1.341 174.156 175.510 -0.021 0.000 1.055 101 N CA 0.552 53.554 53.050 -0.080 0.000 0.699 101 N CB -0.991 37.331 38.487 -0.274 0.000 0.919 101 N HN 0.666 nan 8.380 nan 0.000 0.548 102 D N 1.311 121.745 120.400 0.056 0.000 2.608 102 D HA 0.413 5.053 4.640 -0.000 0.000 0.224 102 D C 0.094 176.331 176.300 -0.104 0.000 1.123 102 D CA 0.056 54.099 54.000 0.073 0.000 1.030 102 D CB -0.202 40.748 40.800 0.250 0.000 1.093 102 D HN 0.524 nan 8.370 nan 0.000 0.497 103 I N 1.507 121.951 120.570 -0.210 0.000 2.827 103 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 103 I C -1.815 174.295 176.117 -0.012 0.000 1.235 103 I CA -0.871 60.338 61.300 -0.151 0.000 1.021 103 I CB 1.875 39.678 38.000 -0.329 0.000 1.259 103 I HN 0.111 nan 8.210 nan 0.000 0.427 104 M N 6.894 126.556 119.600 0.103 0.000 2.520 104 M HA 0.520 5.000 4.480 -0.000 0.000 0.283 104 M C -2.445 173.997 176.300 0.236 0.000 1.237 104 M CA -0.683 54.742 55.300 0.208 0.000 0.885 104 M CB 2.111 34.768 32.600 0.095 0.000 1.727 104 M HN 0.471 nan 8.290 nan 0.000 0.468 105 L N 4.025 125.408 121.223 0.268 0.000 2.329 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.279 105 L C -1.025 176.050 176.870 0.341 0.000 1.014 105 L CA -0.431 54.558 54.840 0.249 0.000 0.814 105 L CB 1.779 43.877 42.059 0.067 0.000 1.257 105 L HN 0.713 nan 8.230 nan 0.000 0.424 106 I N 3.039 123.819 120.570 0.350 0.000 2.466 106 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 106 I C -0.188 175.903 176.117 -0.044 0.000 1.026 106 I CA -0.559 60.836 61.300 0.158 0.000 1.078 106 I CB 1.873 39.923 38.000 0.084 0.000 1.249 106 I HN 0.420 nan 8.210 nan 0.000 0.429 107 K N 6.807 126.954 120.400 -0.421 0.000 2.183 107 K HA 0.556 4.876 4.320 -0.000 0.000 0.274 107 K C -0.772 175.549 176.600 -0.464 0.000 1.009 107 K CA -0.610 55.113 56.287 -0.940 0.000 0.888 107 K CB 1.031 32.709 32.500 -1.370 0.000 1.078 107 K HN 0.555 nan 8.250 nan 0.000 0.459 108 L N 3.816 124.791 121.223 -0.413 0.000 2.439 108 L HA 0.068 4.408 4.340 -0.000 0.000 0.269 108 L C 1.454 178.205 176.870 -0.199 0.000 1.179 108 L CA -0.261 54.444 54.840 -0.224 0.000 0.828 108 L CB 0.535 42.501 42.059 -0.154 0.000 1.106 108 L HN 0.652 nan 8.230 nan 0.000 0.467 109 K N 1.163 121.488 120.400 -0.124 0.000 2.147 109 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 109 K C 0.324 176.872 176.600 -0.087 0.000 1.049 109 K CA 0.870 57.098 56.287 -0.098 0.000 0.936 109 K CB 0.147 32.611 32.500 -0.061 0.000 0.722 109 K HN 0.762 nan 8.250 nan 0.000 0.446 110 S N -1.944 113.710 115.700 -0.076 0.000 2.579 110 S HA 0.733 5.203 4.470 -0.000 0.000 0.272 110 S C -0.910 173.657 174.600 -0.055 0.000 1.141 110 S CA -0.833 57.332 58.200 -0.058 0.000 0.843 110 S CB 1.614 64.793 63.200 -0.036 0.000 1.122 110 S HN 0.154 nan 8.310 nan 0.000 0.468 111 A N 1.212 124.007 122.820 -0.042 0.000 2.520 111 A HA 0.647 4.967 4.320 -0.000 0.000 0.245 111 A C 0.823 178.401 177.584 -0.011 0.000 1.072 111 A CA 0.055 52.076 52.037 -0.026 0.000 0.761 111 A CB -0.690 18.304 19.000 -0.011 0.000 1.004 111 A HN 1.676 nan 8.150 nan 0.000 0.499 112 A N 2.564 125.384 122.820 0.000 0.000 2.366 112 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 112 A C 0.644 178.236 177.584 0.014 0.000 1.084 112 A CA 0.021 52.065 52.037 0.012 0.000 0.794 112 A CB -0.002 19.014 19.000 0.028 0.000 1.034 112 A HN 1.205 nan 8.150 nan 0.000 0.491 113 S N 1.408 117.114 115.700 0.011 0.000 2.410 113 S HA 0.484 4.954 4.470 -0.000 0.000 0.304 113 S C -0.231 174.380 174.600 0.017 0.000 1.095 113 S CA -0.485 57.721 58.200 0.010 0.000 1.089 113 S CB 0.130 63.330 63.200 -0.000 0.000 0.968 113 S HN 0.490 nan 8.310 nan 0.000 0.480 114 L N 4.608 125.846 121.223 0.024 0.000 2.397 114 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 114 L C 0.788 177.674 176.870 0.026 0.000 1.148 114 L CA -0.279 54.580 54.840 0.032 0.000 0.825 114 L CB 0.058 42.142 42.059 0.041 0.000 1.117 114 L HN 0.832 nan 8.230 nan 0.000 0.456 115 N N -0.520 118.198 118.700 0.029 0.000 3.441 115 N HA 0.063 4.803 4.740 -0.000 0.000 0.313 115 N C 0.380 175.907 175.510 0.027 0.000 1.526 115 N CA -0.139 52.924 53.050 0.023 0.000 0.871 115 N CB 0.754 39.249 38.487 0.014 0.000 1.779 115 N HN 0.422 nan 8.380 nan 0.000 0.529 116 S N 0.405 116.117 115.700 0.021 0.000 2.374 116 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 116 S C 1.281 175.895 174.600 0.022 0.000 1.037 116 S CA 0.931 59.144 58.200 0.022 0.000 1.024 116 S CB -0.584 62.626 63.200 0.016 0.000 0.861 116 S HN 0.559 nan 8.310 nan 0.000 0.456 117 R N 0.503 121.014 120.500 0.018 0.000 2.334 117 R HA 0.368 4.708 4.340 -0.000 0.000 0.216 117 R C -0.620 175.693 176.300 0.022 0.000 0.905 117 R CA 0.107 56.216 56.100 0.015 0.000 1.064 117 R CB 0.362 30.671 30.300 0.014 0.000 1.046 117 R HN 0.330 nan 8.270 nan 0.000 0.508 118 V N 1.310 121.243 119.914 0.032 0.000 2.516 118 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 118 V C -0.654 175.476 176.094 0.061 0.000 0.992 118 V CA -0.750 61.577 62.300 0.045 0.000 0.857 118 V CB 1.294 33.142 31.823 0.041 0.000 1.047 118 V HN 0.254 nan 8.190 nan 0.000 0.455 119 A N 3.166 126.039 122.820 0.087 0.000 2.469 119 A HA 0.993 5.313 4.320 -0.000 0.000 0.299 119 A C 0.022 177.705 177.584 0.165 0.000 1.098 119 A CA -0.313 51.792 52.037 0.112 0.000 0.737 119 A CB 2.075 21.142 19.000 0.112 0.000 1.312 119 A HN 0.873 nan 8.150 nan 0.000 0.414 120 S N -0.121 115.659 115.700 0.134 0.000 2.693 120 S HA 0.734 5.204 4.470 -0.000 0.000 0.276 120 S C -0.292 174.370 174.600 0.104 0.000 1.192 120 S CA -0.392 57.891 58.200 0.138 0.000 0.994 120 S CB 1.048 64.306 63.200 0.097 0.000 1.012 120 S HN 1.206 nan 8.310 nan 0.000 0.550 121 I N 0.708 121.292 120.570 0.024 0.000 2.493 121 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 121 I C 0.043 176.105 176.117 -0.093 0.000 0.998 121 I CA -0.148 61.063 61.300 -0.148 0.000 1.137 121 I CB 1.964 39.651 38.000 -0.523 0.000 1.310 121 I HN 0.746 nan 8.210 nan 0.000 0.445 122 S N 5.796 121.439 115.700 -0.094 0.000 2.576 122 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 122 S C -0.344 174.222 174.600 -0.057 0.000 1.339 122 S CA -0.359 57.807 58.200 -0.056 0.000 1.039 122 S CB 0.354 63.528 63.200 -0.043 0.000 0.902 122 S HN 0.433 nan 8.310 nan 0.000 0.516 123 L N 5.033 126.238 121.223 -0.030 0.000 2.379 123 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 123 L C -1.865 174.999 176.870 -0.011 0.000 1.084 123 L CA -1.986 52.847 54.840 -0.013 0.000 0.802 123 L CB 0.207 42.266 42.059 -0.000 0.000 1.175 123 L HN 0.407 nan 8.230 nan 0.000 0.448 124 P HA 0.266 nan 4.420 nan 0.000 0.272 124 P C -0.853 176.445 177.300 -0.003 0.000 1.230 124 P CA -0.310 62.786 63.100 -0.007 0.000 0.788 124 P CB 0.427 32.125 31.700 -0.004 0.000 0.949 128 c N 2.337 120.907 118.600 -0.050 0.000 2.644 128 c HA 0.789 5.359 4.570 -0.000 0.000 0.417 128 c C 1.512 175.540 174.090 -0.104 0.000 1.304 128 c CA 0.120 56.402 56.329 -0.079 0.000 2.035 128 c CB -0.577 41.888 42.510 -0.076 0.000 2.673 128 c HN 1.108 nan 8.230 nan 0.000 0.602 129 A N 3.524 126.250 122.820 -0.158 0.000 2.332 129 A HA 0.612 4.932 4.320 -0.000 0.000 0.258 129 A C 0.502 177.979 177.584 -0.179 0.000 1.087 129 A CA -0.196 51.740 52.037 -0.168 0.000 0.802 129 A CB 0.224 19.109 19.000 -0.193 0.000 1.042 129 A HN 1.005 nan 8.150 nan 0.000 0.489 133 G N 0.342 109.110 108.800 -0.054 0.000 2.268 133 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.240 133 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.240 133 G C 0.640 175.510 174.900 -0.049 0.000 1.010 133 G CA 0.795 45.868 45.100 -0.045 0.000 0.618 133 G HN 1.809 nan 8.290 nan 0.000 0.516 134 T N 2.838 117.353 114.554 -0.065 0.000 2.928 134 T HA 0.405 4.755 4.350 -0.000 0.000 0.305 134 T C 0.243 174.907 174.700 -0.059 0.000 1.035 134 T CA 0.344 62.405 62.100 -0.064 0.000 1.145 134 T CB 1.164 69.978 68.868 -0.089 0.000 0.963 134 T HN 0.248 nan 8.240 nan 0.000 0.545 135 Q N 1.801 121.579 119.800 -0.037 0.000 2.294 135 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 135 Q C -0.521 175.468 176.000 -0.019 0.000 0.955 135 Q CA -0.149 55.643 55.803 -0.018 0.000 0.936 135 Q CB 0.751 29.493 28.738 0.007 0.000 1.188 135 Q HN 0.741 nan 8.270 nan 0.000 0.420 136 c N 2.184 120.772 118.600 -0.020 0.000 2.719 136 c HA 0.661 5.231 4.570 -0.000 0.000 0.327 136 c C -0.391 173.704 174.090 0.008 0.000 1.238 136 c CA -0.945 55.372 56.329 -0.020 0.000 1.727 136 c CB 1.388 43.867 42.510 -0.052 0.000 2.256 136 c HN 0.739 nan 8.230 nan 0.000 0.489 137 L N 2.203 123.437 121.223 0.018 0.000 2.313 137 L HA 0.718 5.058 4.340 -0.000 0.000 0.283 137 L C -0.819 176.061 176.870 0.016 0.000 1.013 137 L CA -0.024 54.840 54.840 0.040 0.000 0.816 137 L CB 0.528 42.634 42.059 0.078 0.000 1.236 137 L HN 0.572 nan 8.230 nan 0.000 0.419 138 I N 3.962 124.526 120.570 -0.009 0.000 2.474 138 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 138 I C -0.452 175.629 176.117 -0.061 0.000 1.005 138 I CA -0.422 60.866 61.300 -0.021 0.000 1.113 138 I CB 1.960 39.944 38.000 -0.027 0.000 1.289 138 I HN 0.676 nan 8.210 nan 0.000 0.436 139 S N 3.218 118.878 115.700 -0.066 0.000 2.546 139 S HA 0.987 5.457 4.470 -0.000 0.000 0.274 139 S C -0.524 173.965 174.600 -0.185 0.000 1.121 139 S CA -0.835 57.256 58.200 -0.182 0.000 0.887 139 S CB 2.479 65.528 63.200 -0.252 0.000 1.094 139 S HN 1.068 nan 8.310 nan 0.000 0.474 140 G N -0.076 108.544 108.800 -0.300 0.000 2.451 140 G HA2 0.467 4.427 3.960 -0.000 0.000 0.292 140 G HA3 0.467 4.427 3.960 -0.000 0.000 0.292 140 G C -1.267 173.442 174.900 -0.318 0.000 1.427 140 G CA -0.818 44.141 45.100 -0.234 0.000 0.792 140 G HN 0.660 nan 8.290 nan 0.000 0.498 141 W N 1.217 122.477 121.300 -0.065 0.000 3.194 141 W HA 0.354 5.014 4.660 0.000 0.000 0.408 141 W C 1.093 177.620 176.519 0.013 0.000 1.072 141 W CA -0.219 57.042 57.345 -0.141 0.000 1.953 141 W CB 0.754 29.948 29.460 -0.443 0.000 1.091 141 W HN 0.760 nan 8.180 nan 0.000 0.699 142 G N 0.945 109.874 108.800 0.215 0.000 2.651 142 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.260 142 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.260 142 G C 0.019 174.902 174.900 -0.029 0.000 1.216 142 G CA -0.522 44.700 45.100 0.205 0.000 0.913 142 G HN 0.161 nan 8.290 nan 0.000 0.535 143 N N -1.389 117.144 118.700 -0.278 0.000 2.345 143 N HA -0.030 4.710 4.740 -0.000 0.000 0.243 143 N C 0.846 176.192 175.510 -0.273 0.000 1.246 143 N CA 0.245 52.914 53.050 -0.635 0.000 0.863 143 N CB 0.349 38.517 38.487 -0.531 0.000 1.096 143 N HN 0.293 nan 8.380 nan 0.000 0.446 144 T N 2.059 116.454 114.554 -0.266 0.000 3.069 144 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 144 T C -0.385 174.261 174.700 -0.090 0.000 1.053 144 T CA 0.391 62.412 62.100 -0.131 0.000 0.964 144 T CB 0.182 68.992 68.868 -0.097 0.000 1.005 144 T HN 0.434 nan 8.240 nan 0.000 0.532 145 K N 0.576 120.913 120.400 -0.105 0.000 2.324 145 K HA 0.415 4.735 4.320 -0.000 0.000 0.253 145 K C 0.780 177.357 176.600 -0.039 0.000 0.932 145 K CA -0.400 55.851 56.287 -0.059 0.000 0.799 145 K CB 1.812 34.280 32.500 -0.054 0.000 1.154 145 K HN -0.063 nan 8.250 nan 0.000 0.425 146 S N 0.047 115.738 115.700 -0.015 0.000 2.395 146 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 146 S C 0.756 175.360 174.600 0.007 0.000 1.027 146 S CA 0.178 58.379 58.200 0.002 0.000 0.965 146 S CB -0.058 63.149 63.200 0.010 0.000 0.812 146 S HN 0.611 nan 8.310 nan 0.000 0.482 147 S N 0.316 116.018 115.700 0.003 0.000 2.659 147 S HA 0.751 5.221 4.470 -0.000 0.000 0.312 147 S C 0.006 174.609 174.600 0.005 0.000 1.114 147 S CA -0.127 58.078 58.200 0.009 0.000 1.063 147 S CB 1.251 64.457 63.200 0.011 0.000 0.996 147 S HN 1.106 nan 8.310 nan 0.000 0.478 148 G N 1.063 109.870 108.800 0.011 0.000 2.352 148 G HA2 0.275 4.235 3.960 -0.000 0.000 0.324 148 G HA3 0.275 4.235 3.960 -0.000 0.000 0.324 148 G C -0.561 174.346 174.900 0.012 0.000 1.249 148 G CA -0.270 44.838 45.100 0.014 0.000 1.053 148 G HN 1.582 nan 8.290 nan 0.000 0.492 149 T N -1.000 113.566 114.554 0.019 0.000 3.237 149 T HA 0.678 5.028 4.350 -0.000 0.000 0.319 149 T C -1.141 173.575 174.700 0.026 0.000 1.037 149 T CA 0.800 62.918 62.100 0.029 0.000 1.048 149 T CB 1.088 70.050 68.868 0.158 0.000 1.081 149 T HN 1.961 nan 8.240 nan 0.000 0.455 150 S N 4.228 119.861 115.700 -0.112 0.000 2.653 150 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 150 S C -1.795 172.704 174.600 -0.168 0.000 1.153 150 S CA -0.508 57.675 58.200 -0.029 0.000 1.036 150 S CB 0.373 63.566 63.200 -0.011 0.000 1.103 150 S HN 0.631 nan 8.310 nan 0.000 0.466 151 Y N 4.721 125.049 120.300 0.048 0.000 2.320 151 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 151 Y C -1.578 174.358 175.900 0.060 0.000 1.055 151 Y CA -1.442 56.695 58.100 0.062 0.000 1.143 151 Y CB 0.974 39.475 38.460 0.068 0.000 1.193 151 Y HN 0.486 nan 8.280 nan 0.000 0.477 152 P HA 0.169 nan 4.420 nan 0.000 0.279 152 P C -0.554 176.867 177.300 0.203 0.000 1.252 152 P CA -0.307 62.879 63.100 0.144 0.000 0.811 152 P CB 1.612 33.363 31.700 0.085 0.000 1.035 153 D N -0.735 119.766 120.400 0.169 0.000 2.392 153 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 153 D C 0.648 177.118 176.300 0.282 0.000 1.046 153 D CA 0.509 54.610 54.000 0.168 0.000 0.865 153 D CB 0.610 41.464 40.800 0.091 0.000 0.969 153 D HN 0.247 nan 8.370 nan 0.000 0.509 154 V N -0.627 119.437 119.914 0.249 0.000 2.850 154 V HA 0.470 4.590 4.120 -0.000 0.000 0.315 154 V C -0.019 176.099 176.094 0.040 0.000 1.064 154 V CA -1.220 61.221 62.300 0.234 0.000 0.979 154 V CB 2.056 33.942 31.823 0.106 0.000 1.039 154 V HN -0.176 nan 8.190 nan 0.000 0.452 155 L N 3.431 124.539 121.223 -0.191 0.000 2.455 155 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 155 L C 0.241 176.863 176.870 -0.413 0.000 1.174 155 L CA 0.697 55.124 54.840 -0.688 0.000 0.869 155 L CB -0.044 41.590 42.059 -0.708 0.000 1.130 155 L HN 0.721 nan 8.230 nan 0.000 0.474 156 K N 3.998 124.135 120.400 -0.439 0.000 2.164 156 K HA 0.483 4.803 4.320 -0.000 0.000 0.258 156 K C -0.931 175.410 176.600 -0.433 0.000 0.951 156 K CA -0.396 55.678 56.287 -0.355 0.000 0.844 156 K CB 1.624 33.976 32.500 -0.246 0.000 1.099 156 K HN 0.582 nan 8.250 nan 0.000 0.435 157 c N 1.979 120.194 118.600 -0.642 0.000 2.562 157 c HA 0.667 5.237 4.570 -0.000 0.000 0.332 157 c C -0.456 173.240 174.090 -0.656 0.000 1.201 157 c CA -0.819 55.080 56.329 -0.718 0.000 1.803 157 c CB 1.301 43.221 42.510 -0.983 0.000 2.328 157 c HN 0.660 nan 8.230 nan 0.000 0.500 158 L N 1.981 123.052 121.223 -0.253 0.000 2.482 158 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 158 L C -1.041 175.906 176.870 0.127 0.000 0.957 158 L CA -0.337 54.514 54.840 0.018 0.000 0.836 158 L CB 1.768 43.854 42.059 0.044 0.000 1.324 158 L HN 0.676 nan 8.230 nan 0.000 0.406 159 K N 3.273 123.813 120.400 0.233 0.000 2.213 159 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 159 K C -0.860 175.857 176.600 0.196 0.000 1.002 159 K CA -0.316 56.082 56.287 0.185 0.000 0.868 159 K CB 2.153 34.766 32.500 0.187 0.000 1.093 159 K HN 0.651 nan 8.250 nan 0.000 0.454 160 A N 4.508 127.385 122.820 0.094 0.000 2.594 160 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 160 A C -2.892 174.642 177.584 -0.084 0.000 1.071 160 A CA -1.350 50.688 52.037 0.002 0.000 0.685 160 A CB 1.951 20.936 19.000 -0.026 0.000 1.285 160 A HN 0.371 nan 8.150 nan 0.000 0.405 161 P HA 0.580 nan 4.420 nan 0.000 0.287 161 P C -0.762 176.475 177.300 -0.106 0.000 1.279 161 P CA -0.566 62.458 63.100 -0.125 0.000 0.867 161 P CB 0.924 32.548 31.700 -0.126 0.000 1.127 162 I N 1.946 122.476 120.570 -0.067 0.000 2.452 162 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 162 I C 0.691 176.798 176.117 -0.016 0.000 1.079 162 I CA -0.278 61.008 61.300 -0.022 0.000 1.387 162 I CB -0.039 37.880 38.000 -0.136 0.000 1.404 162 I HN 0.089 nan 8.210 nan 0.000 0.522 163 L N 5.882 127.127 121.223 0.036 0.000 2.418 163 L HA 0.224 4.564 4.340 -0.000 0.000 0.265 163 L C 0.900 177.796 176.870 0.042 0.000 1.143 163 L CA -0.404 54.451 54.840 0.024 0.000 0.809 163 L CB 0.939 43.017 42.059 0.032 0.000 1.124 163 L HN 0.668 nan 8.230 nan 0.000 0.456 164 S N -0.398 115.316 115.700 0.024 0.000 2.579 164 S HA 0.002 4.472 4.470 -0.000 0.000 0.275 164 S C 0.561 175.191 174.600 0.050 0.000 1.345 164 S CA -0.567 57.648 58.200 0.025 0.000 1.031 164 S CB 1.121 64.329 63.200 0.014 0.000 0.892 164 S HN 0.667 nan 8.310 nan 0.000 0.529 165 D N 1.534 121.965 120.400 0.052 0.000 2.123 165 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 165 D C 2.172 178.509 176.300 0.061 0.000 0.992 165 D CA 1.941 55.983 54.000 0.070 0.000 0.833 165 D CB -0.363 40.477 40.800 0.065 0.000 0.954 165 D HN 0.667 nan 8.370 nan 0.000 0.455 166 S N -0.948 114.777 115.700 0.042 0.000 2.383 166 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 166 S C 2.111 176.731 174.600 0.033 0.000 1.030 166 S CA 1.830 60.051 58.200 0.035 0.000 1.002 166 S CB -0.352 62.862 63.200 0.023 0.000 0.829 166 S HN 0.101 nan 8.310 nan 0.000 0.467 167 S N 0.024 115.742 115.700 0.030 0.000 2.368 167 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 167 S C 2.136 176.755 174.600 0.032 0.000 1.029 167 S CA 1.033 59.245 58.200 0.021 0.000 0.988 167 S CB -0.982 62.228 63.200 0.018 0.000 0.838 167 S HN 0.774 nan 8.310 nan 0.000 0.462 168 c N 2.420 121.059 118.600 0.065 0.000 2.393 168 c HA -0.106 4.464 4.570 -0.000 0.000 0.276 168 c C 2.533 176.700 174.090 0.128 0.000 1.215 168 c CA 1.083 57.477 56.329 0.108 0.000 1.743 168 c CB -1.100 41.489 42.510 0.132 0.000 2.044 168 c HN 0.554 nan 8.230 nan 0.000 0.464 169 K N 1.039 121.503 120.400 0.106 0.000 2.209 169 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 169 K C 2.077 178.718 176.600 0.068 0.000 1.048 169 K CA 1.712 58.063 56.287 0.107 0.000 0.940 169 K CB -0.456 32.096 32.500 0.085 0.000 0.729 169 K HN 0.740 nan 8.250 nan 0.000 0.451 170 S N 1.302 117.020 115.700 0.030 0.000 2.383 170 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 170 S C 2.360 176.929 174.600 -0.052 0.000 1.026 170 S CA 0.797 58.996 58.200 -0.002 0.000 0.981 170 S CB -0.230 62.966 63.200 -0.007 0.000 0.818 170 S HN 0.309 nan 8.310 nan 0.000 0.472 171 A N 0.834 123.589 122.820 -0.108 0.000 1.877 171 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 171 A C 0.747 178.033 177.584 -0.497 0.000 1.186 171 A CA 0.780 52.614 52.037 -0.338 0.000 0.620 171 A CB -0.607 18.134 19.000 -0.432 0.000 0.822 171 A HN 0.667 nan 8.150 nan 0.000 0.443 172 Y N -0.191 120.145 120.300 0.060 0.000 2.658 172 Y HA 0.327 4.877 4.550 0.000 0.000 0.362 172 Y C -2.665 173.296 175.900 0.102 0.000 1.017 172 Y CA -2.745 55.423 58.100 0.113 0.000 1.134 172 Y CB 0.722 39.304 38.460 0.204 0.000 1.144 172 Y HN 0.138 nan 8.280 nan 0.000 0.655 173 P HA 0.082 nan 4.420 nan 0.000 0.267 173 P C 1.062 178.436 177.300 0.122 0.000 1.205 173 P CA 1.265 64.435 63.100 0.117 0.000 0.765 173 P CB 0.996 32.735 31.700 0.067 0.000 0.828 174 G N 3.336 112.196 108.800 0.101 0.000 2.179 174 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 174 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 174 G C 0.626 175.574 174.900 0.079 0.000 0.977 174 G CA 0.346 45.490 45.100 0.074 0.000 0.641 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -0.747 119.138 119.800 0.142 0.000 2.214 175 Q HA 0.408 4.748 4.340 -0.000 0.000 0.229 175 Q C 0.558 176.678 176.000 0.201 0.000 0.835 175 Q CA -0.221 55.663 55.803 0.135 0.000 0.953 175 Q CB 1.213 30.051 28.738 0.168 0.000 1.131 175 Q HN 0.468 nan 8.270 nan 0.000 0.501 176 I N 2.419 123.112 120.570 0.205 0.000 2.365 176 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 176 I C 0.883 177.081 176.117 0.135 0.000 1.004 176 I CA -0.039 61.380 61.300 0.198 0.000 1.311 176 I CB 1.058 39.168 38.000 0.182 0.000 1.401 176 I HN 0.079 nan 8.210 nan 0.000 0.491 177 T N 1.151 115.782 114.554 0.129 0.000 2.922 177 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 177 T C 1.162 175.920 174.700 0.096 0.000 1.005 177 T CA -0.061 62.093 62.100 0.091 0.000 0.982 177 T CB 1.190 70.099 68.868 0.069 0.000 1.158 177 T HN 0.563 nan 8.240 nan 0.000 0.566 178 S N 0.068 115.810 115.700 0.069 0.000 2.555 178 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 178 S C 0.826 175.474 174.600 0.080 0.000 0.978 178 S CA 0.159 58.397 58.200 0.063 0.000 0.934 178 S CB -0.661 62.555 63.200 0.027 0.000 0.766 178 S HN 0.688 nan 8.310 nan 0.000 0.533 179 N N 0.958 119.719 118.700 0.103 0.000 2.273 179 N HA 0.394 5.134 4.740 -0.000 0.000 0.231 179 N C -0.576 175.066 175.510 0.220 0.000 1.134 179 N CA 0.170 53.309 53.050 0.148 0.000 0.856 179 N CB 0.454 39.038 38.487 0.162 0.000 1.068 179 N HN 0.531 nan 8.380 nan 0.000 0.510 180 M N 0.361 120.081 119.600 0.199 0.000 2.550 180 M HA 0.508 4.988 4.480 -0.000 0.000 0.292 180 M C -1.306 175.139 176.300 0.242 0.000 1.221 180 M CA -1.016 54.380 55.300 0.160 0.000 0.873 180 M CB 2.646 35.321 32.600 0.125 0.000 1.727 180 M HN -0.029 nan 8.290 nan 0.000 0.459 181 F N -1.036 118.968 119.950 0.089 0.000 2.645 181 F HA 0.810 5.337 4.527 -0.000 0.000 0.310 181 F C -1.608 174.251 175.800 0.097 0.000 1.102 181 F CA -1.153 56.893 58.000 0.078 0.000 0.952 181 F CB 0.860 39.900 39.000 0.066 0.000 1.326 181 F HN 0.511 nan 8.300 nan 0.000 0.456 182 c N 2.252 121.005 118.600 0.255 0.000 2.366 182 c HA 0.911 5.481 4.570 -0.000 0.000 0.345 182 c C 0.120 174.402 174.090 0.320 0.000 1.209 182 c CA -0.138 56.292 56.329 0.168 0.000 2.050 182 c CB 0.609 43.191 42.510 0.120 0.000 2.359 182 c HN 1.029 nan 8.230 nan 0.000 0.527 183 A N 2.653 125.646 122.820 0.289 0.000 2.522 183 A HA 0.635 4.955 4.320 -0.000 0.000 0.285 183 A C -1.335 176.286 177.584 0.060 0.000 1.198 183 A CA -0.332 51.798 52.037 0.154 0.000 0.742 183 A CB 0.168 19.192 19.000 0.040 0.000 1.176 183 A HN 0.808 nan 8.150 nan 0.000 0.444 184 Y N 2.504 122.835 120.300 0.052 0.000 2.350 184 Y HA 0.302 4.852 4.550 -0.000 0.000 0.340 184 Y C 1.301 177.214 175.900 0.021 0.000 1.006 184 Y CA -0.439 57.680 58.100 0.033 0.000 1.166 184 Y CB 1.139 39.616 38.460 0.028 0.000 1.168 184 Y HN 0.634 nan 8.280 nan 0.000 0.502 185 L N 1.669 122.958 121.223 0.111 0.000 2.201 185 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 185 L C 1.355 178.267 176.870 0.070 0.000 1.105 185 L CA 1.180 56.056 54.840 0.060 0.000 0.775 185 L CB -0.204 41.868 42.059 0.022 0.000 0.913 185 L HN 0.678 nan 8.230 nan 0.000 0.440 186 E N 0.430 120.694 120.200 0.107 0.000 2.418 186 E HA 0.136 4.486 4.350 -0.000 0.000 0.197 186 E C 0.932 177.571 176.600 0.065 0.000 1.026 186 E CA 0.562 57.005 56.400 0.071 0.000 0.862 186 E CB -0.233 29.502 29.700 0.058 0.000 0.799 186 E HN 0.350 nan 8.360 nan 0.000 0.518 187 G N 1.589 110.453 108.800 0.108 0.000 3.295 187 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 187 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 187 G C -0.847 174.088 174.900 0.058 0.000 0.958 187 G CA -0.394 44.760 45.100 0.089 0.000 0.787 187 G HN 0.155 nan 8.290 nan 0.000 0.523 188 K N 0.536 120.967 120.400 0.051 0.000 7.323 188 K HA -0.037 4.283 4.320 -0.000 0.000 0.689 188 K C -0.402 176.311 176.600 0.188 0.000 2.565 188 K CA 1.542 57.883 56.287 0.090 0.000 1.883 188 K CB -0.122 32.390 32.500 0.020 0.000 1.982 188 K HN 1.168 nan 8.250 nan 0.000 0.295 189 D N -0.196 120.283 120.400 0.132 0.000 2.764 189 D HA 0.242 4.882 4.640 -0.000 0.000 0.293 189 D C -1.071 175.292 176.300 0.106 0.000 1.287 189 D CA 0.160 54.243 54.000 0.139 0.000 0.768 189 D CB 1.163 42.026 40.800 0.106 0.000 1.288 189 D HN 0.354 nan 8.370 nan 0.000 0.426 190 S N -0.452 115.323 115.700 0.126 0.000 2.632 190 S HA 0.736 5.206 4.470 -0.000 0.000 0.267 190 S C 0.163 174.800 174.600 0.061 0.000 1.276 190 S CA -0.499 57.764 58.200 0.105 0.000 0.998 190 S CB 1.465 64.766 63.200 0.168 0.000 0.953 190 S HN 0.706 nan 8.310 nan 0.000 0.547 191 c N -0.052 118.585 118.600 0.062 0.000 3.316 191 c HA 0.523 5.093 4.570 -0.000 0.000 0.360 191 c C -1.297 172.855 174.090 0.102 0.000 1.560 191 c CA -0.526 55.836 56.329 0.055 0.000 1.229 191 c CB 0.869 43.386 42.510 0.013 0.000 1.823 191 c HN 0.986 nan 8.230 nan 0.000 0.440 192 Q N 0.722 120.592 119.800 0.117 0.000 2.269 192 Q HA 0.408 4.748 4.340 -0.000 0.000 0.300 192 Q C 0.977 177.156 176.000 0.298 0.000 1.070 192 Q CA 2.198 58.122 55.803 0.201 0.000 0.957 192 Q CB 0.138 29.009 28.738 0.221 0.000 1.131 192 Q HN 1.531 nan 8.270 nan 0.000 0.377 193 G N 2.678 111.675 108.800 0.329 0.000 2.213 193 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 193 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 193 G C 0.453 175.598 174.900 0.409 0.000 0.992 193 G CA 0.127 45.484 45.100 0.428 0.000 0.632 193 G HN 0.625 nan 8.290 nan 0.000 0.511 194 D N 0.889 121.456 120.400 0.277 0.000 2.354 194 D HA 0.215 4.855 4.640 -0.000 0.000 0.209 194 D C 1.390 177.810 176.300 0.201 0.000 1.015 194 D CA 0.619 54.755 54.000 0.226 0.000 0.867 194 D CB 0.183 41.075 40.800 0.154 0.000 0.933 194 D HN 0.328 nan 8.370 nan 0.000 0.520 195 S N -0.615 115.209 115.700 0.206 0.000 2.561 195 S HA 0.257 4.727 4.470 -0.000 0.000 0.294 195 S C 1.559 176.205 174.600 0.078 0.000 1.294 195 S CA 1.028 59.343 58.200 0.191 0.000 1.055 195 S CB 0.792 64.198 63.200 0.343 0.000 0.819 195 S HN 0.499 nan 8.310 nan 0.000 0.503 196 G N 2.206 111.037 108.800 0.051 0.000 2.268 196 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.240 196 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.240 196 G C 0.473 175.418 174.900 0.075 0.000 1.010 196 G CA 0.098 45.203 45.100 0.007 0.000 0.618 196 G HN 1.146 nan 8.290 nan 0.000 0.516 197 G N 0.999 109.868 108.800 0.116 0.000 2.651 197 G HA2 0.568 4.528 3.960 -0.000 0.000 0.260 197 G HA3 0.568 4.528 3.960 -0.000 0.000 0.260 197 G C -1.998 172.987 174.900 0.143 0.000 1.216 197 G CA -0.137 45.043 45.100 0.134 0.000 0.913 197 G HN 0.379 nan 8.290 nan 0.000 0.535 198 P HA 0.356 nan 4.420 nan 0.000 0.281 198 P C -0.730 176.625 177.300 0.092 0.000 1.249 198 P CA -0.532 62.654 63.100 0.144 0.000 0.810 198 P CB 1.751 33.601 31.700 0.251 0.000 1.008 199 V N 3.167 123.111 119.914 0.051 0.000 2.325 199 V HA 0.220 4.340 4.120 -0.000 0.000 0.280 199 V C 0.052 176.145 176.094 -0.002 0.000 1.016 199 V CA -0.627 61.660 62.300 -0.021 0.000 0.818 199 V CB 1.663 33.417 31.823 -0.114 0.000 1.019 199 V HN 0.246 nan 8.190 nan 0.000 0.434 200 V N 4.246 124.157 119.914 -0.006 0.000 2.398 200 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 200 V C -0.177 175.899 176.094 -0.029 0.000 1.026 200 V CA -0.294 61.986 62.300 -0.034 0.000 0.868 200 V CB 1.657 33.455 31.823 -0.041 0.000 0.982 200 V HN 1.001 nan 8.190 nan 0.000 0.443 201 c N 2.378 120.949 118.600 -0.049 0.000 2.431 201 c HA 0.587 5.157 4.570 -0.000 0.000 0.321 201 c C 0.682 174.744 174.090 -0.047 0.000 1.202 201 c CA -1.021 55.279 56.329 -0.048 0.000 1.398 201 c CB 0.461 42.929 42.510 -0.071 0.000 2.047 201 c HN 0.977 nan 8.230 nan 0.000 0.465 202 S N 1.076 116.757 115.700 -0.032 0.000 3.631 202 S HA -0.068 4.402 4.470 -0.000 0.000 0.366 202 S C 1.215 175.797 174.600 -0.031 0.000 0.993 202 S CA 1.480 59.664 58.200 -0.027 0.000 1.167 202 S CB -1.571 61.610 63.200 -0.032 0.000 0.909 202 S HN 2.686 nan 8.310 nan 0.000 0.478 203 G N -0.249 108.533 108.800 -0.031 0.000 2.203 203 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 203 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 203 G C 0.016 174.870 174.900 -0.077 0.000 1.012 203 G CA 1.048 46.122 45.100 -0.043 0.000 0.749 203 G HN 0.664 nan 8.290 nan 0.000 0.512 210 Q N 2.175 121.989 119.800 0.023 0.000 2.396 210 Q HA 0.510 4.850 4.340 -0.000 0.000 0.220 210 Q C 0.587 176.726 176.000 0.232 0.000 0.900 210 Q CA 0.917 56.756 55.803 0.059 0.000 0.925 210 Q CB 1.653 30.359 28.738 -0.054 0.000 1.065 210 Q HN 0.775 nan 8.270 nan 0.000 0.535 211 G N -0.049 108.906 108.800 0.258 0.000 2.733 211 G HA2 0.714 4.674 3.960 -0.000 0.000 0.288 211 G HA3 0.714 4.674 3.960 -0.000 0.000 0.288 211 G C -1.275 173.745 174.900 0.200 0.000 1.373 211 G CA -0.537 44.768 45.100 0.341 0.000 0.895 211 G HN 0.024 nan 8.290 nan 0.000 0.479 212 I N 0.614 121.313 120.570 0.215 0.000 2.512 212 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 212 I C -0.136 176.145 176.117 0.274 0.000 1.069 212 I CA -0.985 60.431 61.300 0.195 0.000 1.056 212 I CB 2.362 40.440 38.000 0.129 0.000 1.229 212 I HN 0.145 nan 8.210 nan 0.000 0.429 213 V N 5.048 125.145 119.914 0.305 0.000 2.539 213 V HA -0.053 4.066 4.120 -0.000 0.000 0.300 213 V C 0.838 177.000 176.094 0.113 0.000 1.019 213 V CA 0.844 63.291 62.300 0.245 0.000 1.160 213 V CB 0.693 32.654 31.823 0.230 0.000 0.901 213 V HN 0.979 nan 8.190 nan 0.000 0.481 214 S N 5.072 120.721 115.700 -0.084 0.000 3.226 214 S HA 0.390 4.860 4.470 -0.000 0.000 0.195 214 S C -0.011 174.635 174.600 0.076 0.000 0.793 214 S CA -0.013 58.246 58.200 0.098 0.000 0.816 214 S CB 0.540 63.813 63.200 0.123 0.000 0.847 214 S HN 0.876 nan 8.310 nan 0.000 0.630 215 W N 0.223 121.352 121.300 -0.286 0.000 3.003 215 W HA 0.692 5.352 4.660 -0.000 0.000 0.362 215 W C -0.349 175.993 176.519 -0.296 0.000 1.213 215 W CA -0.491 56.691 57.345 -0.272 0.000 1.157 215 W CB 0.390 29.686 29.460 -0.274 0.000 1.493 215 W HN 0.656 nan 8.180 nan 0.000 0.589 216 G N 0.077 108.934 108.800 0.095 0.000 2.441 216 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 216 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 216 G C -2.095 172.938 174.900 0.221 0.000 1.393 216 G CA -0.469 44.588 45.100 -0.073 0.000 0.796 216 G HN 0.597 nan 8.290 nan 0.000 0.494 220 c N 1.073 119.704 118.600 0.051 0.000 3.359 220 c HA 0.804 5.374 4.570 -0.000 0.000 0.194 220 c C -0.458 173.657 174.090 0.043 0.000 1.659 220 c CA -0.729 55.626 56.329 0.043 0.000 1.338 220 c CB -0.897 41.631 42.510 0.030 0.000 2.109 220 c HN 0.590 nan 8.230 nan 0.000 0.518 221 Q N 0.453 120.282 119.800 0.049 0.000 2.849 221 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 221 Q C -1.028 174.989 176.000 0.029 0.000 0.957 221 Q CA -0.537 55.288 55.803 0.036 0.000 0.856 221 Q CB 1.241 30.001 28.738 0.036 0.000 1.740 221 Q HN 0.551 nan 8.270 nan 0.000 0.441 222 K N 2.086 122.497 120.400 0.018 0.000 2.436 222 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 222 K C 0.140 176.731 176.600 -0.015 0.000 1.044 222 K CA 0.743 57.036 56.287 0.010 0.000 1.028 222 K CB 0.086 32.590 32.500 0.008 0.000 0.919 222 K HN 0.571 nan 8.250 nan 0.000 0.474 223 N N 2.744 121.430 118.700 -0.023 0.000 2.782 223 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 223 N C -1.176 174.242 175.510 -0.154 0.000 1.101 223 N CA 0.778 53.784 53.050 -0.074 0.000 0.764 223 N CB -0.493 37.948 38.487 -0.077 0.000 1.122 223 N HN 0.596 nan 8.380 nan 0.000 0.561 224 K N -0.121 120.225 120.400 -0.091 0.000 3.029 224 K HA 0.333 4.653 4.320 -0.000 0.000 0.169 224 K C -2.340 174.287 176.600 0.045 0.000 1.090 224 K CA -1.299 54.932 56.287 -0.093 0.000 0.883 224 K CB 1.549 34.052 32.500 0.006 0.000 1.080 224 K HN 0.127 nan 8.250 nan 0.000 0.613 225 P HA 0.101 nan 4.420 nan 0.000 0.275 225 P C 0.465 177.793 177.300 0.048 0.000 1.270 225 P CA -0.229 62.914 63.100 0.071 0.000 0.791 225 P CB 0.696 32.430 31.700 0.057 0.000 1.089 226 G N -0.982 107.809 108.800 -0.015 0.000 2.420 226 G HA2 0.478 4.438 3.960 -0.000 0.000 0.284 226 G HA3 0.478 4.438 3.960 -0.000 0.000 0.284 226 G C -0.820 173.736 174.900 -0.572 0.000 1.177 226 G CA -0.465 44.450 45.100 -0.307 0.000 0.841 226 G HN 0.316 nan 8.290 nan 0.000 0.527 227 V N 1.623 120.873 119.914 -1.107 0.000 2.398 227 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 227 V C -0.916 174.395 176.094 -1.305 0.000 1.026 227 V CA -0.659 60.904 62.300 -1.228 0.000 0.868 227 V CB 0.539 31.195 31.823 -1.944 0.000 0.982 227 V HN 0.633 nan 8.190 nan 0.000 0.443 228 Y N 0.774 120.654 120.300 -0.699 0.000 2.524 228 Y HA 0.527 5.077 4.550 -0.000 0.000 0.344 228 Y C 0.788 176.402 175.900 -0.477 0.000 1.012 228 Y CA -0.955 56.755 58.100 -0.650 0.000 1.068 228 Y CB 1.806 39.664 38.460 -1.002 0.000 1.249 228 Y HN 0.510 nan 8.280 nan 0.000 0.468 229 T N 1.899 116.447 114.554 -0.010 0.000 2.814 229 T HA 0.113 4.463 4.350 -0.000 0.000 0.297 229 T C -0.074 174.807 174.700 0.302 0.000 0.956 229 T CA -0.640 61.538 62.100 0.130 0.000 1.123 229 T CB 0.178 69.116 68.868 0.117 0.000 0.902 229 T HN 0.367 nan 8.240 nan 0.000 0.528 230 K N 3.891 124.544 120.400 0.421 0.000 2.171 230 K HA 0.211 4.531 4.320 -0.000 0.000 0.274 230 K C 1.094 177.970 176.600 0.459 0.000 1.110 230 K CA -0.263 56.338 56.287 0.523 0.000 0.952 230 K CB -0.322 32.425 32.500 0.411 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 3.307 123.474 119.914 0.421 0.000 2.392 231 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 231 V C 2.339 178.623 176.094 0.315 0.000 1.059 231 V CA 1.995 64.536 62.300 0.400 0.000 1.051 231 V CB -0.977 30.998 31.823 0.253 0.000 0.658 231 V HN 1.037 nan 8.190 nan 0.000 0.455 232 c N 0.151 118.853 118.600 0.170 0.000 2.403 232 c HA -0.175 4.395 4.570 -0.000 0.000 0.282 232 c C 2.104 176.200 174.090 0.010 0.000 1.297 232 c CA 1.190 57.562 56.329 0.072 0.000 1.785 232 c CB -2.234 40.285 42.510 0.015 0.000 1.963 232 c HN 0.656 nan 8.230 nan 0.000 0.507 233 N N -1.118 117.534 118.700 -0.079 0.000 2.521 233 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 233 N C 0.354 175.527 175.510 -0.563 0.000 1.146 233 N CA 0.703 53.542 53.050 -0.350 0.000 0.893 233 N CB -0.040 38.122 38.487 -0.542 0.000 0.975 233 N HN 0.700 nan 8.380 nan 0.000 0.451 234 Y N -1.412 118.968 120.300 0.133 0.000 2.527 234 Y HA 0.190 4.740 4.550 -0.000 0.000 0.247 234 Y C 1.761 177.797 175.900 0.226 0.000 1.138 234 Y CA -0.320 57.915 58.100 0.225 0.000 1.228 234 Y CB 0.160 38.785 38.460 0.275 0.000 1.252 234 Y HN -0.163 nan 8.280 nan 0.000 0.531 235 V N 0.312 120.367 119.914 0.235 0.000 2.278 235 V HA -0.387 3.733 4.120 -0.000 0.000 0.251 235 V C 2.357 178.522 176.094 0.118 0.000 1.062 235 V CA 2.620 65.008 62.300 0.146 0.000 1.038 235 V CB -1.085 30.785 31.823 0.077 0.000 0.646 235 V HN 0.586 nan 8.190 nan 0.000 0.447 236 S N -0.803 114.973 115.700 0.127 0.000 2.356 236 S HA -0.304 4.166 4.470 -0.000 0.000 0.223 236 S C 1.682 176.360 174.600 0.131 0.000 1.032 236 S CA 1.556 59.816 58.200 0.099 0.000 1.005 236 S CB -1.009 62.238 63.200 0.078 0.000 0.867 236 S HN 0.739 nan 8.310 nan 0.000 0.449 237 W N 2.388 123.724 121.300 0.060 0.000 2.342 237 W HA -0.012 4.648 4.660 0.000 0.000 0.297 237 W C 1.691 178.203 176.519 -0.012 0.000 1.213 237 W CA 0.992 58.364 57.345 0.044 0.000 1.251 237 W CB -0.540 29.007 29.460 0.144 0.000 1.136 237 W HN 0.275 nan 8.180 nan 0.000 0.526 238 I N 0.973 121.517 120.570 -0.043 0.000 2.099 238 I HA -0.378 3.792 4.170 -0.000 0.000 0.239 238 I C 2.571 178.433 176.117 -0.425 0.000 1.066 238 I CA 2.043 63.123 61.300 -0.365 0.000 1.324 238 I CB -0.671 37.257 38.000 -0.121 0.000 1.037 238 I HN -0.112 nan 8.210 nan 0.000 0.401 239 K N 0.128 120.392 120.400 -0.227 0.000 2.044 239 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 239 K C 2.220 178.679 176.600 -0.236 0.000 1.049 239 K CA 1.818 57.983 56.287 -0.204 0.000 0.927 239 K CB -0.185 32.255 32.500 -0.100 0.000 0.713 239 K HN 0.248 nan 8.250 nan 0.000 0.443 240 Q N -0.316 119.361 119.800 -0.205 0.000 2.119 240 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 240 Q C 2.027 177.864 176.000 -0.272 0.000 0.972 240 Q CA 1.822 57.518 55.803 -0.179 0.000 0.847 240 Q CB -0.036 28.646 28.738 -0.093 0.000 0.903 240 Q HN 0.278 nan 8.270 nan 0.000 0.433 241 T N 0.512 114.782 114.554 -0.473 0.000 2.746 241 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 241 T C 1.747 176.126 174.700 -0.535 0.000 1.039 241 T CA 0.992 62.760 62.100 -0.552 0.000 1.142 241 T CB -0.206 68.101 68.868 -0.936 0.000 0.866 241 T HN 0.194 nan 8.240 nan 0.000 0.444 242 I N 1.259 121.384 120.570 -0.741 0.000 2.226 242 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 242 I C 2.880 178.815 176.117 -0.303 0.000 1.100 242 I CA 1.113 61.891 61.300 -0.870 0.000 1.374 242 I CB -0.415 36.980 38.000 -1.007 0.000 1.057 242 I HN 0.206 nan 8.210 nan 0.000 0.413 243 A N 0.149 122.834 122.820 -0.225 0.000 2.024 243 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 243 A C 2.248 179.807 177.584 -0.042 0.000 1.164 243 A CA 2.160 54.139 52.037 -0.095 0.000 0.643 243 A CB -0.503 18.445 19.000 -0.087 0.000 0.806 243 A HN 0.514 nan 8.150 nan 0.000 0.451 244 S N -0.613 115.052 115.700 -0.059 0.000 2.540 244 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 244 S C 0.579 175.204 174.600 0.042 0.000 0.977 244 S CA -0.571 57.623 58.200 -0.009 0.000 0.918 244 S CB 0.019 63.208 63.200 -0.019 0.000 0.806 244 S HN 0.573 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.759 118.700 0.099 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.679 38.487 0.319 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667