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 2tga_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 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 3.949 123.864 119.914 0.003 0.000 2.432 17 V HA 0.665 4.786 4.120 0.001 0.000 0.275 17 V C 1.175 177.287 176.094 0.029 0.000 1.043 17 V CA 0.290 62.595 62.300 0.008 0.000 0.925 17 V CB 1.028 32.859 31.823 0.014 0.000 0.985 17 V HN 1.118 nan 8.190 nan 0.000 0.466 18 G N 3.416 112.231 108.800 0.024 0.000 2.326 18 G HA2 0.027 3.988 3.960 0.001 0.000 0.286 18 G HA3 0.027 3.988 3.960 0.001 0.000 0.286 18 G C 0.296 175.236 174.900 0.067 0.000 1.096 18 G CA 0.289 45.411 45.100 0.037 0.000 1.003 18 G HN 1.373 nan 8.290 nan 0.000 0.503 19 G N -0.496 108.342 108.800 0.063 0.000 3.310 19 G HA2 1.015 4.975 3.960 0.001 0.000 0.174 19 G HA3 1.015 4.975 3.960 0.001 0.000 0.174 19 G C -0.468 174.545 174.900 0.189 0.000 1.097 19 G CA 0.069 45.232 45.100 0.105 0.000 0.795 19 G HN 1.686 nan 8.290 nan 0.000 0.670 20 Y N -2.588 117.705 120.300 -0.013 0.000 2.750 20 Y HA 0.654 5.204 4.550 0.001 0.000 0.335 20 Y C -0.680 175.200 175.900 -0.034 0.000 1.252 20 Y CA -1.201 56.888 58.100 -0.019 0.000 1.064 20 Y CB 0.665 39.116 38.460 -0.015 0.000 1.321 20 Y HN 0.411 nan 8.280 nan 0.000 0.451 21 T N 1.619 116.235 114.554 0.104 0.000 2.738 21 T HA 0.122 4.472 4.350 0.001 0.000 0.293 21 T C 0.832 175.570 174.700 0.064 0.000 0.913 21 T CA -0.225 61.882 62.100 0.010 0.000 1.103 21 T CB 0.311 69.207 68.868 0.048 0.000 0.880 21 T HN 0.872 nan 8.240 nan 0.000 0.526 22 c N 2.787 121.314 118.600 -0.122 0.000 2.391 22 c HA 0.199 4.769 4.570 0.001 0.000 0.276 22 c C 1.752 175.869 174.090 0.046 0.000 1.217 22 c CA 0.827 57.120 56.329 -0.060 0.000 1.766 22 c CB -1.640 40.766 42.510 -0.174 0.000 2.046 22 c HN 1.261 nan 8.230 nan 0.000 0.475 23 G N -0.953 107.850 108.800 0.005 0.000 2.911 23 G HA2 0.405 4.366 3.960 0.001 0.000 0.686 23 G HA3 0.405 4.366 3.960 0.001 0.000 0.686 23 G C -0.433 174.455 174.900 -0.020 0.000 1.136 23 G CA -0.442 44.662 45.100 0.007 0.000 0.764 23 G HN 1.162 nan 8.290 nan 0.000 0.626 24 A N 2.415 125.232 122.820 -0.005 0.000 2.566 24 A HA 0.469 4.790 4.320 0.001 0.000 0.245 24 A C 1.503 179.079 177.584 -0.013 0.000 1.056 24 A CA 1.192 53.228 52.037 -0.002 0.000 0.757 24 A CB -0.164 18.845 19.000 0.015 0.000 0.979 24 A HN 2.124 nan 8.150 nan 0.000 0.508 25 N N 1.357 120.042 118.700 -0.025 0.000 2.741 25 N HA -0.154 4.587 4.740 0.001 0.000 0.251 25 N C 0.699 176.177 175.510 -0.053 0.000 1.112 25 N CA 1.637 54.666 53.050 -0.034 0.000 0.750 25 N CB -1.775 36.705 38.487 -0.011 0.000 1.119 25 N HN 0.747 nan 8.380 nan 0.000 0.561 26 T N -0.719 113.794 114.554 -0.068 0.000 3.088 26 T HA 0.118 4.469 4.350 0.001 0.000 0.259 26 T C 1.028 175.654 174.700 -0.123 0.000 1.122 26 T CA 0.634 62.695 62.100 -0.064 0.000 1.095 26 T CB 0.601 69.447 68.868 -0.036 0.000 0.930 26 T HN 0.112 nan 8.240 nan 0.000 0.508 27 V N 3.407 123.187 119.914 -0.223 0.000 2.320 27 V HA 0.222 4.342 4.120 0.001 0.000 0.257 27 V C -1.908 173.840 176.094 -0.578 0.000 0.996 27 V CA -1.404 60.612 62.300 -0.474 0.000 0.928 27 V CB 1.141 32.674 31.823 -0.483 0.000 1.169 27 V HN 0.121 nan 8.190 nan 0.000 0.475 28 P HA -0.088 nan 4.420 nan 0.000 0.230 28 P C 0.960 178.201 177.300 -0.099 0.000 1.158 28 P CA 0.919 63.922 63.100 -0.162 0.000 0.769 28 P CB -0.030 31.651 31.700 -0.032 0.000 0.807 29 Y N -1.811 118.508 120.300 0.032 0.000 2.482 29 Y HA 0.384 4.934 4.550 0.001 0.000 0.270 29 Y C 1.025 176.959 175.900 0.057 0.000 1.152 29 Y CA -1.130 56.996 58.100 0.044 0.000 1.292 29 Y CB -1.294 37.188 38.460 0.037 0.000 1.070 29 Y HN -0.183 nan 8.280 nan 0.000 0.528 30 Q N 2.126 121.835 119.800 -0.152 0.000 2.297 30 Q HA 0.382 4.723 4.340 0.001 0.000 0.267 30 Q C -1.153 174.938 176.000 0.152 0.000 1.006 30 Q CA -0.021 55.779 55.803 -0.006 0.000 0.896 30 Q CB 0.909 29.533 28.738 -0.190 0.000 1.186 30 Q HN 0.262 nan 8.270 nan 0.000 0.392 31 V N 3.533 123.579 119.914 0.221 0.000 2.628 31 V HA 0.541 4.662 4.120 0.001 0.000 0.306 31 V C -0.549 175.718 176.094 0.288 0.000 1.045 31 V CA -0.698 61.733 62.300 0.218 0.000 0.905 31 V CB 2.121 34.029 31.823 0.141 0.000 0.997 31 V HN 0.833 nan 8.190 nan 0.000 0.436 32 S N 4.875 120.667 115.700 0.152 0.000 2.437 32 S HA 0.659 5.129 4.470 0.001 0.000 0.305 32 S C -0.825 173.709 174.600 -0.111 0.000 1.109 32 S CA -0.624 57.581 58.200 0.008 0.000 1.099 32 S CB 0.461 63.446 63.200 -0.359 0.000 1.004 32 S HN 0.538 nan 8.310 nan 0.000 0.475 33 L N 5.613 126.671 121.223 -0.275 0.000 2.264 33 L HA 0.505 4.846 4.340 0.001 0.000 0.289 33 L C 0.702 177.214 176.870 -0.598 0.000 1.044 33 L CA -0.618 53.926 54.840 -0.494 0.000 0.807 33 L CB 0.836 42.396 42.059 -0.832 0.000 1.192 33 L HN 0.669 nan 8.230 nan 0.000 0.425 38 G N 0.566 109.210 108.800 -0.260 0.000 2.213 38 G HA2 -0.099 3.862 3.960 0.001 0.000 0.226 38 G HA3 -0.099 3.862 3.960 0.001 0.000 0.226 38 G C -0.187 174.737 174.900 0.040 0.000 0.992 38 G CA 0.653 45.703 45.100 -0.083 0.000 0.632 38 G HN 1.987 nan 8.290 nan 0.000 0.511 39 Y N -2.464 117.815 120.300 -0.036 0.000 2.702 39 Y HA 0.699 5.249 4.550 0.001 0.000 0.336 39 Y C -0.494 175.414 175.900 0.014 0.000 1.203 39 Y CA -1.473 56.610 58.100 -0.028 0.000 1.072 39 Y CB 0.168 38.608 38.460 -0.033 0.000 1.327 39 Y HN 0.409 nan 8.280 nan 0.000 0.456 40 H N 2.596 121.663 119.070 -0.005 0.000 2.899 40 H HA 0.283 4.839 4.556 0.001 0.000 0.303 40 H C -0.072 175.306 175.328 0.083 0.000 1.042 40 H CA 0.060 56.034 56.048 -0.123 0.000 1.479 40 H CB 0.456 30.078 29.762 -0.234 0.000 1.493 40 H HN 0.665 nan 8.280 nan 0.000 0.534 41 F N 1.297 120.862 119.950 -0.642 0.000 2.740 41 F HA 0.428 4.956 4.527 0.001 0.000 0.304 41 F C -0.302 175.250 175.800 -0.413 0.000 1.098 41 F CA -0.644 57.133 58.000 -0.371 0.000 1.258 41 F CB 0.097 38.987 39.000 -0.183 0.000 1.061 41 F HN 0.435 nan 8.300 nan 0.000 0.598 42 c N 0.529 118.414 118.600 -1.192 0.000 3.318 42 c HA 0.786 5.357 4.570 0.001 0.000 0.322 42 c C 0.634 174.524 174.090 -0.333 0.000 1.398 42 c CA -0.539 55.427 56.329 -0.605 0.000 1.339 42 c CB 1.185 43.405 42.510 -0.483 0.000 1.668 42 c HN 0.671 nan 8.230 nan 0.000 0.462 43 G N -0.270 108.538 108.800 0.013 0.000 2.531 43 G HA2 0.799 4.759 3.960 0.001 0.000 0.313 43 G HA3 0.799 4.759 3.960 0.001 0.000 0.313 43 G C -0.291 174.650 174.900 0.069 0.000 1.238 43 G CA 0.229 45.441 45.100 0.187 0.000 0.994 43 G HN 1.389 nan 8.290 nan 0.000 0.493 44 G N -1.746 107.130 108.800 0.128 0.000 2.548 44 G HA2 0.530 4.491 3.960 0.001 0.000 0.301 44 G HA3 0.530 4.491 3.960 0.001 0.000 0.301 44 G C -1.371 173.625 174.900 0.160 0.000 1.349 44 G CA -0.312 44.852 45.100 0.107 0.000 0.792 44 G HN 0.846 nan 8.290 nan 0.000 0.481 45 S N -0.688 115.104 115.700 0.154 0.000 2.532 45 S HA 0.522 4.993 4.470 0.001 0.000 0.299 45 S C -0.876 173.823 174.600 0.165 0.000 1.105 45 S CA -0.464 57.851 58.200 0.192 0.000 1.018 45 S CB 1.707 64.988 63.200 0.136 0.000 1.021 45 S HN 0.678 nan 8.310 nan 0.000 0.483 46 L N 4.960 126.297 121.223 0.190 0.000 2.325 46 L HA 0.433 4.773 4.340 0.001 0.000 0.284 46 L C 0.628 177.578 176.870 0.134 0.000 1.089 46 L CA 0.197 55.133 54.840 0.159 0.000 0.836 46 L CB 0.017 42.171 42.059 0.158 0.000 1.184 46 L HN 0.813 nan 8.230 nan 0.000 0.444 47 I N 1.824 122.470 120.570 0.127 0.000 3.854 47 I HA 0.313 4.483 4.170 0.001 0.000 0.312 47 I C 0.255 176.425 176.117 0.089 0.000 1.273 47 I CA -0.125 61.227 61.300 0.086 0.000 1.298 47 I CB -0.245 37.793 38.000 0.064 0.000 1.071 47 I HN 0.697 nan 8.210 nan 0.000 0.428 48 N N 0.234 119.013 118.700 0.132 0.000 3.227 48 N HA 0.026 4.767 4.740 0.001 0.000 0.241 48 N C 0.259 175.850 175.510 0.134 0.000 1.480 48 N CA 0.095 53.220 53.050 0.126 0.000 0.886 48 N CB 0.992 39.555 38.487 0.126 0.000 1.406 48 N HN -0.045 nan 8.380 nan 0.000 0.514 49 S N -0.553 115.208 115.700 0.102 0.000 2.440 49 S HA -0.227 4.243 4.470 0.001 0.000 0.240 49 S C 0.960 175.589 174.600 0.048 0.000 1.014 49 S CA 1.266 59.507 58.200 0.069 0.000 0.980 49 S CB -0.470 62.760 63.200 0.050 0.000 0.775 49 S HN 0.650 nan 8.310 nan 0.000 0.499 50 Q N -1.418 118.424 119.800 0.071 0.000 2.214 50 Q HA 0.266 4.607 4.340 0.001 0.000 0.229 50 Q C -0.942 174.914 176.000 -0.240 0.000 0.835 50 Q CA -0.149 55.606 55.803 -0.080 0.000 0.953 50 Q CB 0.536 29.212 28.738 -0.104 0.000 1.131 50 Q HN 0.632 nan 8.270 nan 0.000 0.501 51 W N 0.527 121.831 121.300 0.007 0.000 2.819 51 W HA 0.538 5.198 4.660 0.000 0.000 0.337 51 W C -0.744 175.786 176.519 0.019 0.000 1.077 51 W CA -0.634 56.713 57.345 0.004 0.000 1.226 51 W CB 1.493 30.943 29.460 -0.015 0.000 1.419 51 W HN -0.356 nan 8.180 nan 0.000 0.502 52 V N 3.168 123.247 119.914 0.274 0.000 2.680 52 V HA 0.579 4.699 4.120 0.001 0.000 0.309 52 V C -0.884 175.332 176.094 0.203 0.000 1.052 52 V CA -1.199 61.215 62.300 0.190 0.000 0.908 52 V CB 1.811 33.703 31.823 0.114 0.000 1.001 52 V HN 0.323 nan 8.190 nan 0.000 0.431 53 V N 3.656 123.661 119.914 0.152 0.000 2.459 53 V HA 0.833 4.954 4.120 0.001 0.000 0.295 53 V C -0.076 176.077 176.094 0.098 0.000 1.029 53 V CA 0.430 62.809 62.300 0.132 0.000 0.874 53 V CB 1.888 33.781 31.823 0.116 0.000 0.985 53 V HN 1.030 nan 8.190 nan 0.000 0.438 54 S N 4.516 120.261 115.700 0.076 0.000 2.911 54 S HA 0.907 5.377 4.470 0.001 0.000 0.319 54 S C -0.331 174.255 174.600 -0.024 0.000 1.154 54 S CA -0.010 58.204 58.200 0.023 0.000 0.857 54 S CB 1.747 64.944 63.200 -0.005 0.000 1.279 54 S HN 1.431 nan 8.310 nan 0.000 0.593 55 A N 0.461 123.214 122.820 -0.112 0.000 2.304 55 A HA 0.737 5.058 4.320 0.001 0.000 0.301 55 A C 1.101 178.518 177.584 -0.277 0.000 1.132 55 A CA 0.138 52.050 52.037 -0.209 0.000 0.819 55 A CB 0.402 19.177 19.000 -0.375 0.000 1.094 55 A HN 1.266 nan 8.150 nan 0.000 0.492 56 A N 0.911 123.515 122.820 -0.361 0.000 2.019 56 A HA -0.126 4.194 4.320 0.001 0.000 0.219 56 A C 1.664 178.987 177.584 -0.435 0.000 1.164 56 A CA 1.647 53.364 52.037 -0.534 0.000 0.644 56 A CB -0.913 17.399 19.000 -1.147 0.000 0.805 56 A HN 1.054 nan 8.150 nan 0.000 0.449 57 H N -2.317 116.602 119.070 -0.252 0.000 2.563 57 H HA 0.029 4.585 4.556 0.001 0.000 0.272 57 H C 1.051 176.445 175.328 0.111 0.000 1.005 57 H CA 1.077 57.147 56.048 0.037 0.000 1.171 57 H CB -0.654 29.189 29.762 0.136 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 1.044 119.519 118.600 -0.209 0.000 2.673 58 c HA 0.097 4.667 4.570 0.001 0.000 0.274 58 c C 0.764 174.962 174.090 0.180 0.000 1.276 58 c CA -0.688 55.663 56.329 0.037 0.000 1.701 58 c CB -2.340 40.134 42.510 -0.060 0.000 1.836 58 c HN 0.560 nan 8.230 nan 0.000 0.596 59 Y N 3.052 123.362 120.300 0.017 0.000 2.632 59 Y HA 0.226 4.776 4.550 0.001 0.000 0.329 59 Y C 0.496 176.384 175.900 -0.020 0.000 1.174 59 Y CA 1.126 59.238 58.100 0.021 0.000 1.469 59 Y CB 0.027 38.492 38.460 0.009 0.000 1.242 59 Y HN 0.262 nan 8.280 nan 0.000 0.540 60 K N 3.217 123.155 120.400 -0.770 0.000 2.495 60 K HA 0.398 4.719 4.320 0.001 0.000 0.268 60 K C -1.212 174.883 176.600 -0.843 0.000 1.008 60 K CA -1.177 54.637 56.287 -0.788 0.000 0.882 60 K CB 2.115 34.198 32.500 -0.697 0.000 1.443 60 K HN 0.531 nan 8.250 nan 0.000 0.447 61 S N -0.727 114.654 115.700 -0.531 0.000 2.617 61 S HA 0.517 4.987 4.470 0.001 0.000 0.283 61 S C 0.197 174.662 174.600 -0.224 0.000 1.189 61 S CA 0.603 58.621 58.200 -0.303 0.000 1.036 61 S CB 0.884 63.981 63.200 -0.172 0.000 1.014 61 S HN 0.823 nan 8.310 nan 0.000 0.522 62 G N 3.422 112.134 108.800 -0.147 0.000 2.333 62 G HA2 -0.190 3.770 3.960 0.001 0.000 0.296 62 G HA3 -0.190 3.770 3.960 0.001 0.000 0.296 62 G C -0.119 174.711 174.900 -0.116 0.000 1.059 62 G CA 0.250 45.281 45.100 -0.116 0.000 1.050 62 G HN 0.759 nan 8.290 nan 0.000 0.508 63 I N -0.089 120.430 120.570 -0.085 0.000 2.441 63 I HA 0.265 4.435 4.170 0.001 0.000 0.287 63 I C 0.729 176.818 176.117 -0.046 0.000 1.049 63 I CA -0.124 61.161 61.300 -0.024 0.000 1.381 63 I CB 1.447 39.462 38.000 0.024 0.000 1.409 63 I HN 0.361 nan 8.210 nan 0.000 0.523 64 Q N 5.610 125.372 119.800 -0.062 0.000 2.316 64 Q HA 0.451 4.792 4.340 0.001 0.000 0.264 64 Q C -1.477 174.468 176.000 -0.092 0.000 0.987 64 Q CA -0.716 55.037 55.803 -0.082 0.000 0.852 64 Q CB 2.070 30.734 28.738 -0.123 0.000 1.287 64 Q HN 0.505 nan 8.270 nan 0.000 0.448 65 V N 5.028 124.912 119.914 -0.050 0.000 2.406 65 V HA 0.404 4.524 4.120 0.001 0.000 0.272 65 V C -0.154 175.954 176.094 0.024 0.000 1.043 65 V CA -0.378 61.905 62.300 -0.028 0.000 0.915 65 V CB 1.139 32.959 31.823 -0.005 0.000 0.988 65 V HN 0.722 nan 8.190 nan 0.000 0.466 66 R N 5.343 125.851 120.500 0.013 0.000 2.288 66 R HA 0.637 4.977 4.340 0.001 0.000 0.326 66 R C -0.961 175.431 176.300 0.153 0.000 0.959 66 R CA -0.474 55.699 56.100 0.121 0.000 0.834 66 R CB 1.276 31.533 30.300 -0.072 0.000 1.157 66 R HN 0.580 nan 8.270 nan 0.000 0.470 70 E N 0.272 120.576 120.200 0.174 0.000 2.349 70 E HA 0.400 4.750 4.350 0.001 0.000 0.265 70 E C 0.178 176.940 176.600 0.270 0.000 1.064 70 E CA -0.171 56.364 56.400 0.225 0.000 0.886 70 E CB 2.495 32.337 29.700 0.236 0.000 1.036 70 E HN 0.218 nan 8.360 nan 0.000 0.413 71 D N 0.306 120.851 120.400 0.242 0.000 3.195 71 D HA -0.063 4.578 4.640 0.001 0.000 0.245 71 D C -0.151 176.353 176.300 0.340 0.000 1.462 71 D CA -0.094 54.059 54.000 0.256 0.000 1.259 71 D CB 0.275 41.145 40.800 0.117 0.000 1.199 71 D HN 0.220 nan 8.370 nan 0.000 0.345 72 N N 1.372 120.186 118.700 0.190 0.000 2.406 72 N HA 0.088 4.828 4.740 0.001 0.000 0.251 72 N C 1.276 176.819 175.510 0.055 0.000 1.069 72 N CA -0.081 53.055 53.050 0.142 0.000 0.947 72 N CB 0.676 39.217 38.487 0.089 0.000 1.111 72 N HN 0.434 nan 8.380 nan 0.000 0.497 73 I N 0.355 120.885 120.570 -0.066 0.000 3.176 73 I HA -0.003 4.167 4.170 0.001 0.000 0.275 73 I C 0.515 176.561 176.117 -0.118 0.000 1.298 73 I CA 0.644 61.800 61.300 -0.241 0.000 1.445 73 I CB -0.073 37.544 38.000 -0.638 0.000 1.075 73 I HN 0.217 nan 8.210 nan 0.000 0.482 74 N N 1.031 119.706 118.700 -0.041 0.000 2.220 74 N HA 0.173 4.913 4.740 0.001 0.000 0.195 74 N C 0.117 175.638 175.510 0.018 0.000 1.123 74 N CA 0.375 53.418 53.050 -0.011 0.000 0.874 74 N CB 1.854 40.342 38.487 0.003 0.000 0.995 74 N HN 0.377 nan 8.380 nan 0.000 0.498 75 V N -0.461 119.473 119.914 0.033 0.000 2.709 75 V HA 0.449 4.569 4.120 0.001 0.000 0.308 75 V C -0.510 175.622 176.094 0.064 0.000 1.062 75 V CA -0.695 61.632 62.300 0.046 0.000 0.901 75 V CB 2.190 34.036 31.823 0.038 0.000 1.003 75 V HN -0.254 nan 8.190 nan 0.000 0.425 76 V N 6.300 126.253 119.914 0.066 0.000 2.352 76 V HA 0.293 4.413 4.120 0.001 0.000 0.253 76 V C 1.075 177.182 176.094 0.022 0.000 1.083 76 V CA 0.286 62.621 62.300 0.058 0.000 0.993 76 V CB 0.108 31.962 31.823 0.052 0.000 1.111 76 V HN 1.059 nan 8.190 nan 0.000 0.490 77 E N 3.432 123.645 120.200 0.021 0.000 2.474 77 E HA 0.278 4.628 4.350 0.001 0.000 0.195 77 E C 1.662 178.258 176.600 -0.005 0.000 1.039 77 E CA 0.596 57.004 56.400 0.014 0.000 0.881 77 E CB 0.710 30.427 29.700 0.029 0.000 0.970 77 E HN 0.978 nan 8.360 nan 0.000 0.486 78 G N 1.632 110.415 108.800 -0.028 0.000 2.316 78 G HA2 -0.206 3.754 3.960 0.001 0.000 0.203 78 G HA3 -0.206 3.754 3.960 0.001 0.000 0.203 78 G C 0.881 175.742 174.900 -0.066 0.000 0.999 78 G CA -0.118 44.953 45.100 -0.048 0.000 0.649 78 G HN 0.121 nan 8.290 nan 0.000 0.489 79 N N 1.358 120.028 118.700 -0.050 0.000 2.336 79 N HA 0.214 4.955 4.740 0.001 0.000 0.189 79 N C 0.519 175.987 175.510 -0.070 0.000 1.113 79 N CA 0.448 53.470 53.050 -0.045 0.000 0.858 79 N CB 0.314 38.792 38.487 -0.014 0.000 0.970 79 N HN 0.639 nan 8.380 nan 0.000 0.471 80 E N 0.749 120.870 120.200 -0.131 0.000 2.390 80 E HA 0.158 4.508 4.350 0.001 0.000 0.261 80 E C -0.153 176.274 176.600 -0.288 0.000 1.076 80 E CA 0.322 56.601 56.400 -0.202 0.000 0.905 80 E CB 0.678 30.138 29.700 -0.401 0.000 0.984 80 E HN 0.086 nan 8.360 nan 0.000 0.427 81 Q N 1.649 121.341 119.800 -0.180 0.000 2.290 81 Q HA 0.363 4.704 4.340 0.001 0.000 0.269 81 Q C -1.142 174.921 176.000 0.105 0.000 1.016 81 Q CA -0.207 55.521 55.803 -0.124 0.000 0.754 81 Q CB 1.460 30.181 28.738 -0.027 0.000 1.247 81 Q HN 0.482 nan 8.270 nan 0.000 0.451 82 F N 4.136 124.073 119.950 -0.021 0.000 2.347 82 F HA 0.538 5.065 4.527 0.001 0.000 0.366 82 F C -0.018 175.763 175.800 -0.031 0.000 1.107 82 F CA -0.904 57.079 58.000 -0.029 0.000 1.058 82 F CB 0.945 39.926 39.000 -0.031 0.000 1.236 82 F HN 0.280 nan 8.300 nan 0.000 0.456 83 I N 2.240 122.899 120.570 0.149 0.000 2.466 83 I HA 0.215 4.386 4.170 0.001 0.000 0.289 83 I C -0.225 175.899 176.117 0.012 0.000 1.026 83 I CA -0.681 60.653 61.300 0.056 0.000 1.078 83 I CB 2.071 40.087 38.000 0.026 0.000 1.249 83 I HN 0.383 nan 8.210 nan 0.000 0.429 84 S N 4.072 119.769 115.700 -0.005 0.000 2.549 84 S HA 0.340 4.810 4.470 0.001 0.000 0.286 84 S C 0.400 174.970 174.600 -0.049 0.000 1.314 84 S CA -0.649 57.533 58.200 -0.030 0.000 1.062 84 S CB 0.927 64.109 63.200 -0.030 0.000 0.865 84 S HN 0.695 nan 8.310 nan 0.000 0.498 85 A N 2.441 125.229 122.820 -0.054 0.000 2.401 85 A HA 0.419 4.740 4.320 0.001 0.000 0.259 85 A C 1.247 178.786 177.584 -0.075 0.000 1.103 85 A CA -0.273 51.721 52.037 -0.072 0.000 0.789 85 A CB 0.177 19.145 19.000 -0.053 0.000 1.035 85 A HN 0.916 nan 8.150 nan 0.000 0.491 86 S N 1.329 116.964 115.700 -0.107 0.000 2.483 86 S HA 0.233 4.703 4.470 0.001 0.000 0.221 86 S C 0.537 175.095 174.600 -0.070 0.000 1.030 86 S CA 0.486 58.632 58.200 -0.091 0.000 0.925 86 S CB 0.027 63.156 63.200 -0.119 0.000 0.795 86 S HN 0.689 nan 8.310 nan 0.000 0.511 87 K N 0.497 120.844 120.400 -0.088 0.000 2.543 87 K HA 0.537 4.857 4.320 0.001 0.000 0.255 87 K C -1.780 174.835 176.600 0.024 0.000 0.934 87 K CA -0.234 56.036 56.287 -0.028 0.000 0.810 87 K CB 2.210 34.678 32.500 -0.052 0.000 1.315 87 K HN 0.106 nan 8.250 nan 0.000 0.433 88 S N 3.141 118.910 115.700 0.116 0.000 2.500 88 S HA 0.597 5.068 4.470 0.001 0.000 0.301 88 S C -0.705 174.024 174.600 0.216 0.000 1.092 88 S CA -0.692 57.625 58.200 0.194 0.000 1.030 88 S CB 0.828 64.200 63.200 0.287 0.000 1.031 88 S HN 0.420 nan 8.310 nan 0.000 0.483 89 I N 2.829 123.546 120.570 0.245 0.000 2.448 89 I HA 0.322 4.492 4.170 0.001 0.000 0.281 89 I C -0.657 175.629 176.117 0.281 0.000 1.027 89 I CA -0.796 60.652 61.300 0.246 0.000 1.111 89 I CB 1.495 39.656 38.000 0.268 0.000 1.236 89 I HN 0.243 nan 8.210 nan 0.000 0.452 90 V N 4.884 124.895 119.914 0.162 0.000 2.649 90 V HA 0.099 4.219 4.120 0.001 0.000 0.292 90 V C 0.691 176.855 176.094 0.116 0.000 1.055 90 V CA -0.457 61.900 62.300 0.095 0.000 1.023 90 V CB 1.064 32.858 31.823 -0.049 0.000 0.992 90 V HN 0.619 nan 8.190 nan 0.000 0.480 91 H N 7.223 126.216 119.070 -0.129 0.000 3.070 91 H HA 0.037 4.594 4.556 0.001 0.000 0.313 91 H C -1.549 173.671 175.328 -0.179 0.000 0.997 91 H CA -1.140 54.642 56.048 -0.445 0.000 1.438 91 H CB 1.607 30.968 29.762 -0.669 0.000 1.455 91 H HN 0.408 nan 8.280 nan 0.000 0.575 92 P HA -0.117 nan 4.420 nan 0.000 0.218 92 P C 0.645 177.917 177.300 -0.046 0.000 1.146 92 P CA 1.166 64.138 63.100 -0.213 0.000 0.820 92 P CB 0.341 31.891 31.700 -0.250 0.000 0.778 93 S N -2.501 113.272 115.700 0.120 0.000 2.574 93 S HA 0.109 4.580 4.470 0.001 0.000 0.242 93 S C 0.118 174.847 174.600 0.215 0.000 0.982 93 S CA -0.633 57.687 58.200 0.200 0.000 0.977 93 S CB -0.881 62.454 63.200 0.224 0.000 0.814 93 S HN 0.191 nan 8.310 nan 0.000 0.464 94 Y N 3.453 123.813 120.300 0.100 0.000 2.632 94 Y HA 0.107 4.657 4.550 0.001 0.000 0.329 94 Y C 0.333 176.229 175.900 -0.007 0.000 1.174 94 Y CA 0.102 58.209 58.100 0.013 0.000 1.469 94 Y CB 0.274 38.735 38.460 0.001 0.000 1.242 94 Y HN 0.097 nan 8.280 nan 0.000 0.540 95 N N 4.237 122.622 118.700 -0.526 0.000 2.511 95 N HA 0.019 4.760 4.740 0.001 0.000 0.249 95 N C 0.248 175.268 175.510 -0.816 0.000 0.971 95 N CA 0.194 52.915 53.050 -0.548 0.000 0.938 95 N CB 1.400 39.729 38.487 -0.263 0.000 1.131 95 N HN 0.845 nan 8.380 nan 0.000 0.505 96 S N 2.634 117.809 115.700 -0.876 0.000 2.555 96 S HA -0.018 4.453 4.470 0.001 0.000 0.230 96 S C 1.032 175.456 174.600 -0.293 0.000 0.978 96 S CA 0.544 58.380 58.200 -0.606 0.000 0.934 96 S CB -0.148 62.879 63.200 -0.289 0.000 0.766 96 S HN 0.609 nan 8.310 nan 0.000 0.533 97 N N 1.384 119.915 118.700 -0.283 0.000 2.220 97 N HA -0.025 4.715 4.740 0.001 0.000 0.182 97 N C 1.773 177.122 175.510 -0.267 0.000 1.023 97 N CA 1.467 54.383 53.050 -0.222 0.000 0.856 97 N CB -0.170 38.212 38.487 -0.175 0.000 0.997 97 N HN 0.675 nan 8.380 nan 0.000 0.429 98 T N -1.220 113.174 114.554 -0.268 0.000 3.081 98 T HA 0.223 4.573 4.350 0.001 0.000 0.250 98 T C 0.880 175.387 174.700 -0.323 0.000 1.100 98 T CA -0.122 61.807 62.100 -0.286 0.000 1.038 98 T CB -0.169 68.589 68.868 -0.182 0.000 0.962 98 T HN 0.163 nan 8.240 nan 0.000 0.516 99 L N 0.712 121.780 121.223 -0.259 0.000 4.001 99 L HA -0.197 4.143 4.340 0.001 0.000 0.413 99 L C 0.391 177.299 176.870 0.063 0.000 1.185 99 L CA 0.329 55.127 54.840 -0.071 0.000 0.963 99 L CB -2.241 39.695 42.059 -0.204 0.000 1.976 99 L HN 0.597 nan 8.230 nan 0.000 0.939 100 N N 1.049 119.748 118.700 -0.001 0.000 2.497 100 N HA 0.171 4.911 4.740 0.001 0.000 0.271 100 N C 0.459 176.026 175.510 0.096 0.000 1.142 100 N CA 0.222 53.304 53.050 0.053 0.000 0.965 100 N CB 0.330 38.821 38.487 0.005 0.000 1.077 100 N HN 0.348 nan 8.380 nan 0.000 0.462 101 N N 1.297 120.044 118.700 0.079 0.000 2.738 101 N HA -0.200 4.541 4.740 0.001 0.000 0.249 101 N C -1.438 174.034 175.510 -0.063 0.000 1.047 101 N CA 0.376 53.368 53.050 -0.095 0.000 0.707 101 N CB -0.946 37.356 38.487 -0.308 0.000 0.937 101 N HN 0.609 nan 8.380 nan 0.000 0.545 102 D N 1.019 121.443 120.400 0.039 0.000 2.597 102 D HA 0.291 4.932 4.640 0.001 0.000 0.228 102 D C -0.321 175.865 176.300 -0.191 0.000 1.120 102 D CA 0.246 54.237 54.000 -0.015 0.000 1.083 102 D CB -0.080 40.834 40.800 0.190 0.000 1.116 102 D HN 0.530 nan 8.370 nan 0.000 0.487 103 I N 1.799 122.183 120.570 -0.309 0.000 2.656 103 I HA 0.416 4.586 4.170 0.001 0.000 0.292 103 I C -1.756 174.315 176.117 -0.076 0.000 1.144 103 I CA -0.922 60.240 61.300 -0.231 0.000 1.038 103 I CB 1.733 39.490 38.000 -0.405 0.000 1.244 103 I HN 0.087 nan 8.210 nan 0.000 0.420 104 M N 7.172 126.808 119.600 0.060 0.000 2.433 104 M HA 0.520 5.000 4.480 0.001 0.000 0.290 104 M C -2.284 174.160 176.300 0.239 0.000 1.173 104 M CA -0.723 54.682 55.300 0.174 0.000 0.905 104 M CB 2.031 34.676 32.600 0.075 0.000 1.692 104 M HN 0.473 nan 8.290 nan 0.000 0.462 105 L N 5.100 126.504 121.223 0.302 0.000 2.322 105 L HA 0.633 4.974 4.340 0.001 0.000 0.281 105 L C -0.978 176.104 176.870 0.353 0.000 1.014 105 L CA -0.217 54.805 54.840 0.304 0.000 0.815 105 L CB 1.806 43.982 42.059 0.196 0.000 1.247 105 L HN 0.627 nan 8.230 nan 0.000 0.421 106 I N 3.414 124.176 120.570 0.321 0.000 2.410 106 I HA 0.349 4.519 4.170 0.001 0.000 0.286 106 I C -0.131 175.926 176.117 -0.099 0.000 1.009 106 I CA -0.714 60.659 61.300 0.122 0.000 1.111 106 I CB 1.575 39.621 38.000 0.077 0.000 1.262 106 I HN 0.484 nan 8.210 nan 0.000 0.443 107 K N 7.137 127.268 120.400 -0.448 0.000 2.201 107 K HA 0.528 4.848 4.320 0.001 0.000 0.278 107 K C -0.785 175.532 176.600 -0.473 0.000 1.027 107 K CA -0.566 55.154 56.287 -0.945 0.000 0.909 107 K CB 1.024 32.757 32.500 -1.280 0.000 1.062 107 K HN 0.570 nan 8.250 nan 0.000 0.465 108 L N 4.851 125.829 121.223 -0.409 0.000 2.380 108 L HA 0.115 4.455 4.340 0.001 0.000 0.273 108 L C 1.601 178.357 176.870 -0.189 0.000 1.138 108 L CA -0.032 54.678 54.840 -0.216 0.000 0.832 108 L CB 0.957 42.928 42.059 -0.146 0.000 1.124 108 L HN 0.797 nan 8.230 nan 0.000 0.454 109 K N 1.179 121.506 120.400 -0.122 0.000 2.097 109 K HA -0.050 4.270 4.320 0.001 0.000 0.206 109 K C 0.139 176.693 176.600 -0.077 0.000 1.049 109 K CA 0.878 57.109 56.287 -0.094 0.000 0.933 109 K CB 0.293 32.756 32.500 -0.061 0.000 0.717 109 K HN 0.639 nan 8.250 nan 0.000 0.442 110 S N -0.612 115.049 115.700 -0.065 0.000 2.548 110 S HA 0.546 5.017 4.470 0.001 0.000 0.286 110 S C -1.260 173.313 174.600 -0.045 0.000 1.098 110 S CA -0.925 57.247 58.200 -0.047 0.000 0.930 110 S CB 1.917 65.100 63.200 -0.028 0.000 1.070 110 S HN 0.336 nan 8.310 nan 0.000 0.480 111 A N 1.632 124.432 122.820 -0.034 0.000 2.477 111 A HA 0.623 4.943 4.320 0.001 0.000 0.246 111 A C 0.629 178.208 177.584 -0.008 0.000 1.078 111 A CA -0.156 51.868 52.037 -0.021 0.000 0.770 111 A CB -0.309 18.688 19.000 -0.006 0.000 1.011 111 A HN 1.124 nan 8.150 nan 0.000 0.494 112 A N 2.476 125.297 122.820 0.002 0.000 2.425 112 A HA 0.497 4.817 4.320 0.001 0.000 0.242 112 A C 0.641 178.233 177.584 0.013 0.000 1.077 112 A CA 0.028 52.072 52.037 0.012 0.000 0.781 112 A CB -0.062 18.955 19.000 0.028 0.000 1.020 112 A HN 1.092 nan 8.150 nan 0.000 0.494 113 S N 2.070 117.775 115.700 0.009 0.000 2.404 113 S HA 0.409 4.879 4.470 0.001 0.000 0.309 113 S C -0.162 174.446 174.600 0.013 0.000 1.076 113 S CA -0.411 57.794 58.200 0.007 0.000 1.095 113 S CB 0.067 63.265 63.200 -0.003 0.000 0.972 113 S HN 0.503 nan 8.310 nan 0.000 0.484 114 L N 5.262 126.497 121.223 0.020 0.000 2.410 114 L HA 0.378 4.718 4.340 0.001 0.000 0.273 114 L C 0.854 177.736 176.870 0.020 0.000 1.152 114 L CA -0.095 54.761 54.840 0.027 0.000 0.855 114 L CB -0.043 42.037 42.059 0.034 0.000 1.129 114 L HN 0.791 nan 8.230 nan 0.000 0.463 115 N N 0.043 118.755 118.700 0.021 0.000 3.439 115 N HA 0.138 4.879 4.740 0.001 0.000 0.313 115 N C 0.515 176.035 175.510 0.017 0.000 1.598 115 N CA -0.206 52.853 53.050 0.015 0.000 0.830 115 N CB 0.899 39.390 38.487 0.006 0.000 1.849 115 N HN 0.383 nan 8.380 nan 0.000 0.598 116 S N 0.335 116.042 115.700 0.012 0.000 2.387 116 S HA -0.189 4.281 4.470 0.001 0.000 0.230 116 S C 1.474 176.080 174.600 0.009 0.000 1.035 116 S CA 1.202 59.409 58.200 0.011 0.000 1.014 116 S CB -0.459 62.745 63.200 0.007 0.000 0.836 116 S HN 0.602 nan 8.310 nan 0.000 0.466 117 R N 0.262 120.765 120.500 0.006 0.000 2.265 117 R HA 0.411 4.751 4.340 0.001 0.000 0.194 117 R C -0.473 175.831 176.300 0.006 0.000 0.931 117 R CA 0.207 56.307 56.100 0.001 0.000 1.032 117 R CB 0.351 30.651 30.300 0.000 0.000 0.980 117 R HN 0.328 nan 8.270 nan 0.000 0.497 118 V N 0.875 120.801 119.914 0.019 0.000 2.398 118 V HA 0.722 4.842 4.120 0.001 0.000 0.282 118 V C -0.686 175.439 176.094 0.052 0.000 1.014 118 V CA -0.909 61.412 62.300 0.035 0.000 0.838 118 V CB 1.147 32.990 31.823 0.033 0.000 1.018 118 V HN 0.241 nan 8.190 nan 0.000 0.432 119 A N 3.151 126.017 122.820 0.077 0.000 2.469 119 A HA 0.921 5.241 4.320 0.001 0.000 0.299 119 A C -0.064 177.607 177.584 0.145 0.000 1.098 119 A CA -0.559 51.538 52.037 0.100 0.000 0.737 119 A CB 1.876 20.940 19.000 0.107 0.000 1.312 119 A HN 0.571 nan 8.150 nan 0.000 0.414 120 S N -0.144 115.628 115.700 0.119 0.000 2.601 120 S HA 0.517 4.987 4.470 0.001 0.000 0.271 120 S C -0.266 174.394 174.600 0.100 0.000 1.305 120 S CA -0.138 58.130 58.200 0.113 0.000 1.022 120 S CB 0.931 64.175 63.200 0.074 0.000 0.940 120 S HN 0.667 nan 8.310 nan 0.000 0.525 121 I N 1.571 122.159 120.570 0.029 0.000 2.460 121 I HA 0.369 4.539 4.170 0.001 0.000 0.298 121 I C -0.066 176.001 176.117 -0.084 0.000 0.989 121 I CA -0.103 61.121 61.300 -0.126 0.000 1.173 121 I CB 1.534 39.246 38.000 -0.481 0.000 1.338 121 I HN 0.534 nan 8.210 nan 0.000 0.456 122 S N 6.536 122.187 115.700 -0.081 0.000 2.576 122 S HA 0.398 4.868 4.470 0.001 0.000 0.276 122 S C -0.302 174.265 174.600 -0.054 0.000 1.339 122 S CA -0.532 57.638 58.200 -0.050 0.000 1.039 122 S CB 0.529 63.706 63.200 -0.039 0.000 0.902 122 S HN 0.432 nan 8.310 nan 0.000 0.516 123 L N 3.802 125.006 121.223 -0.031 0.000 2.417 123 L HA 0.377 4.718 4.340 0.001 0.000 0.268 123 L C -1.962 174.898 176.870 -0.018 0.000 1.158 123 L CA -2.010 52.820 54.840 -0.016 0.000 0.819 123 L CB -0.622 41.433 42.059 -0.006 0.000 1.112 123 L HN 0.386 nan 8.230 nan 0.000 0.458 124 P HA 0.178 nan 4.420 nan 0.000 0.271 124 P C -0.443 176.849 177.300 -0.014 0.000 1.218 124 P CA -0.352 62.736 63.100 -0.019 0.000 0.780 124 P CB 0.262 31.951 31.700 -0.018 0.000 0.901 128 c N 2.979 121.543 118.600 -0.059 0.000 2.657 128 c HA 0.734 5.305 4.570 0.001 0.000 0.404 128 c C 1.346 175.369 174.090 -0.112 0.000 1.291 128 c CA -0.088 56.187 56.329 -0.090 0.000 2.218 128 c CB -0.265 42.193 42.510 -0.086 0.000 2.687 128 c HN 0.916 nan 8.230 nan 0.000 0.634 129 A N 2.807 125.526 122.820 -0.169 0.000 2.322 129 A HA 0.615 4.936 4.320 0.001 0.000 0.269 129 A C 0.463 177.946 177.584 -0.169 0.000 1.094 129 A CA -0.167 51.766 52.037 -0.173 0.000 0.807 129 A CB 0.304 19.166 19.000 -0.229 0.000 1.047 129 A HN 1.068 nan 8.150 nan 0.000 0.487 133 G N 0.708 109.489 108.800 -0.032 0.000 2.176 133 G HA2 -0.098 3.862 3.960 0.001 0.000 0.253 133 G HA3 -0.098 3.862 3.960 0.001 0.000 0.253 133 G C 0.441 175.322 174.900 -0.033 0.000 0.979 133 G CA 0.633 45.718 45.100 -0.026 0.000 0.641 133 G HN 1.701 nan 8.290 nan 0.000 0.530 134 T N 3.002 117.526 114.554 -0.050 0.000 2.834 134 T HA 0.410 4.761 4.350 0.001 0.000 0.298 134 T C 0.428 175.097 174.700 -0.051 0.000 0.966 134 T CA 0.055 62.122 62.100 -0.055 0.000 1.141 134 T CB 1.181 70.000 68.868 -0.081 0.000 0.905 134 T HN 0.283 nan 8.240 nan 0.000 0.535 135 Q N 1.940 121.720 119.800 -0.033 0.000 2.313 135 Q HA 0.271 4.612 4.340 0.001 0.000 0.266 135 Q C -0.345 175.639 176.000 -0.027 0.000 0.989 135 Q CA 0.036 55.825 55.803 -0.023 0.000 0.890 135 Q CB 0.822 29.561 28.738 0.001 0.000 1.200 135 Q HN 0.728 nan 8.270 nan 0.000 0.396 136 c N 2.115 120.698 118.600 -0.028 0.000 2.848 136 c HA 0.631 5.201 4.570 0.001 0.000 0.317 136 c C -0.479 173.605 174.090 -0.009 0.000 1.260 136 c CA -0.876 55.434 56.329 -0.030 0.000 1.656 136 c CB 1.425 43.901 42.510 -0.056 0.000 2.174 136 c HN 0.753 nan 8.230 nan 0.000 0.479 137 L N 2.231 123.455 121.223 0.001 0.000 2.298 137 L HA 0.695 5.035 4.340 0.001 0.000 0.284 137 L C -0.929 175.939 176.870 -0.003 0.000 1.013 137 L CA -0.026 54.826 54.840 0.021 0.000 0.824 137 L CB 0.436 42.533 42.059 0.063 0.000 1.221 137 L HN 0.581 nan 8.230 nan 0.000 0.418 138 I N 4.709 125.260 120.570 -0.031 0.000 2.355 138 I HA 0.478 4.648 4.170 0.001 0.000 0.288 138 I C -0.127 175.956 176.117 -0.056 0.000 0.999 138 I CA -0.228 61.048 61.300 -0.041 0.000 1.163 138 I CB 1.531 39.498 38.000 -0.055 0.000 1.316 138 I HN 0.716 nan 8.210 nan 0.000 0.454 139 S N 3.964 119.634 115.700 -0.051 0.000 2.600 139 S HA 1.020 5.491 4.470 0.001 0.000 0.300 139 S C -0.259 174.252 174.600 -0.147 0.000 1.087 139 S CA -0.769 57.342 58.200 -0.150 0.000 0.965 139 S CB 2.521 65.600 63.200 -0.201 0.000 1.089 139 S HN 0.977 nan 8.310 nan 0.000 0.496 140 G N -0.471 108.160 108.800 -0.281 0.000 2.316 140 G HA2 0.363 4.324 3.960 0.001 0.000 0.296 140 G HA3 0.363 4.324 3.960 0.001 0.000 0.296 140 G C -1.058 173.666 174.900 -0.294 0.000 1.399 140 G CA -0.773 44.203 45.100 -0.207 0.000 0.833 140 G HN 0.631 nan 8.290 nan 0.000 0.565 141 W N 0.437 121.745 121.300 0.013 0.000 3.103 141 W HA 0.322 4.983 4.660 0.000 0.000 0.325 141 W C 1.202 177.774 176.519 0.088 0.000 1.170 141 W CA 0.463 57.791 57.345 -0.028 0.000 1.712 141 W CB 0.960 30.263 29.460 -0.262 0.000 1.068 141 W HN 0.803 nan 8.180 nan 0.000 0.592 142 G N 0.852 109.849 108.800 0.328 0.000 2.563 142 G HA2 -0.021 3.939 3.960 0.001 0.000 0.283 142 G HA3 -0.021 3.939 3.960 0.001 0.000 0.283 142 G C -0.083 174.809 174.900 -0.013 0.000 1.309 142 G CA -0.514 44.771 45.100 0.308 0.000 1.022 142 G HN -0.159 nan 8.290 nan 0.000 0.501 143 N N -0.115 118.368 118.700 -0.362 0.000 2.132 143 N HA -0.088 4.652 4.740 0.001 0.000 0.280 143 N C 1.689 177.065 175.510 -0.224 0.000 1.318 143 N CA 0.815 53.517 53.050 -0.581 0.000 0.822 143 N CB 0.730 38.867 38.487 -0.584 0.000 1.058 143 N HN 0.508 nan 8.380 nan 0.000 0.489 144 T N -0.286 114.157 114.554 -0.186 0.000 3.081 144 T HA 0.138 4.489 4.350 0.001 0.000 0.250 144 T C 0.298 174.960 174.700 -0.063 0.000 1.100 144 T CA 0.360 62.409 62.100 -0.085 0.000 1.038 144 T CB 0.257 69.091 68.868 -0.055 0.000 0.962 144 T HN 0.175 nan 8.240 nan 0.000 0.516 145 K N 2.183 122.533 120.400 -0.084 0.000 2.244 145 K HA 0.438 4.759 4.320 0.001 0.000 0.260 145 K C 1.078 177.659 176.600 -0.031 0.000 0.951 145 K CA -0.216 56.044 56.287 -0.046 0.000 0.826 145 K CB 1.851 34.328 32.500 -0.039 0.000 1.108 145 K HN 0.238 nan 8.250 nan 0.000 0.433 146 S N 0.407 116.101 115.700 -0.010 0.000 2.428 146 S HA 0.002 4.472 4.470 0.001 0.000 0.230 146 S C 0.454 175.059 174.600 0.008 0.000 1.014 146 S CA 0.299 58.502 58.200 0.004 0.000 0.957 146 S CB 0.135 63.342 63.200 0.011 0.000 0.784 146 S HN 0.365 nan 8.310 nan 0.000 0.499 147 S N 0.891 116.593 115.700 0.004 0.000 2.789 147 S HA 0.717 5.187 4.470 0.001 0.000 0.286 147 S C 0.058 174.663 174.600 0.008 0.000 1.153 147 S CA -0.312 57.894 58.200 0.009 0.000 1.084 147 S CB 0.991 64.197 63.200 0.010 0.000 1.036 147 S HN 1.124 nan 8.310 nan 0.000 0.484 148 G N 1.973 110.780 108.800 0.012 0.000 2.483 148 G HA2 0.030 3.990 3.960 0.001 0.000 0.521 148 G HA3 0.030 3.990 3.960 0.001 0.000 0.521 148 G C -0.963 173.944 174.900 0.012 0.000 1.278 148 G CA -0.794 44.316 45.100 0.017 0.000 0.965 148 G HN 0.680 nan 8.290 nan 0.000 0.504 149 T N 0.393 114.963 114.554 0.026 0.000 2.906 149 T HA 0.657 5.008 4.350 0.001 0.000 0.302 149 T C -0.445 174.278 174.700 0.038 0.000 1.002 149 T CA 0.338 62.463 62.100 0.042 0.000 0.988 149 T CB 1.371 70.318 68.868 0.132 0.000 0.972 149 T HN 1.422 nan 8.240 nan 0.000 0.447 150 S N 3.268 118.927 115.700 -0.069 0.000 2.673 150 S HA 0.486 4.956 4.470 0.001 0.000 0.256 150 S C -1.492 173.032 174.600 -0.127 0.000 1.141 150 S CA -0.593 57.591 58.200 -0.025 0.000 1.109 150 S CB 0.274 63.464 63.200 -0.017 0.000 1.101 150 S HN 0.571 nan 8.310 nan 0.000 0.471 151 Y N 4.821 125.159 120.300 0.064 0.000 2.404 151 Y HA 0.414 4.964 4.550 0.001 0.000 0.344 151 Y C -1.771 174.180 175.900 0.085 0.000 0.970 151 Y CA -1.710 56.442 58.100 0.087 0.000 1.180 151 Y CB 0.836 39.354 38.460 0.096 0.000 1.138 151 Y HN 0.495 nan 8.280 nan 0.000 0.510 152 P HA 0.110 nan 4.420 nan 0.000 0.275 152 P C -0.279 177.152 177.300 0.219 0.000 1.228 152 P CA -0.206 62.989 63.100 0.158 0.000 0.786 152 P CB 1.380 33.146 31.700 0.110 0.000 0.927 153 D N -0.303 120.202 120.400 0.176 0.000 2.346 153 D HA 0.020 4.661 4.640 0.001 0.000 0.206 153 D C 0.636 177.110 176.300 0.289 0.000 1.001 153 D CA 0.628 54.733 54.000 0.175 0.000 0.871 153 D CB 0.185 41.045 40.800 0.099 0.000 0.943 153 D HN 0.224 nan 8.370 nan 0.000 0.518 154 V N -1.291 118.774 119.914 0.252 0.000 2.850 154 V HA 0.374 4.495 4.120 0.001 0.000 0.315 154 V C 0.363 176.448 176.094 -0.015 0.000 1.064 154 V CA -1.176 61.246 62.300 0.203 0.000 0.979 154 V CB 2.054 33.926 31.823 0.082 0.000 1.039 154 V HN -0.122 nan 8.190 nan 0.000 0.452 155 L N 3.418 124.487 121.223 -0.258 0.000 2.513 155 L HA 0.297 4.637 4.340 0.001 0.000 0.272 155 L C 0.391 176.999 176.870 -0.436 0.000 1.187 155 L CA 0.224 54.618 54.840 -0.743 0.000 0.895 155 L CB 0.445 42.126 42.059 -0.629 0.000 1.147 155 L HN 0.891 nan 8.230 nan 0.000 0.483 156 K N 3.728 123.858 120.400 -0.449 0.000 2.267 156 K HA 0.607 4.928 4.320 0.001 0.000 0.246 156 K C -1.247 175.113 176.600 -0.400 0.000 0.954 156 K CA -0.865 55.208 56.287 -0.357 0.000 0.824 156 K CB 2.053 34.410 32.500 -0.239 0.000 1.167 156 K HN 0.388 nan 8.250 nan 0.000 0.431 157 c N 1.396 119.664 118.600 -0.555 0.000 2.614 157 c HA 0.678 5.248 4.570 0.001 0.000 0.320 157 c C -1.146 172.608 174.090 -0.560 0.000 1.200 157 c CA -0.719 55.253 56.329 -0.594 0.000 1.700 157 c CB 1.148 43.194 42.510 -0.774 0.000 2.275 157 c HN 0.817 nan 8.230 nan 0.000 0.492 158 L N 2.582 123.666 121.223 -0.231 0.000 2.505 158 L HA 0.510 4.851 4.340 0.001 0.000 0.266 158 L C -0.979 175.937 176.870 0.077 0.000 0.954 158 L CA -0.200 54.634 54.840 -0.009 0.000 0.852 158 L CB 1.157 43.228 42.059 0.019 0.000 1.282 158 L HN 0.631 nan 8.230 nan 0.000 0.403 159 K N 4.167 124.678 120.400 0.186 0.000 2.211 159 K HA 0.867 5.188 4.320 0.001 0.000 0.275 159 K C -0.903 175.770 176.600 0.122 0.000 1.024 159 K CA -0.379 55.990 56.287 0.138 0.000 0.887 159 K CB 1.609 34.201 32.500 0.154 0.000 1.084 159 K HN 0.713 nan 8.250 nan 0.000 0.463 160 A N 4.394 127.225 122.820 0.019 0.000 2.488 160 A HA 0.553 4.873 4.320 0.001 0.000 0.298 160 A C -2.815 174.695 177.584 -0.125 0.000 1.044 160 A CA -1.646 50.323 52.037 -0.113 0.000 0.693 160 A CB 1.268 20.182 19.000 -0.143 0.000 1.272 160 A HN 0.381 nan 8.150 nan 0.000 0.402 161 P HA 0.385 nan 4.420 nan 0.000 0.274 161 P C -0.474 176.784 177.300 -0.070 0.000 1.231 161 P CA -0.101 62.937 63.100 -0.103 0.000 0.790 161 P CB 0.471 32.113 31.700 -0.097 0.000 0.951 162 I N 2.034 122.588 120.570 -0.027 0.000 2.452 162 I HA 0.067 4.237 4.170 0.001 0.000 0.287 162 I C 0.923 177.057 176.117 0.029 0.000 1.079 162 I CA -0.165 61.160 61.300 0.042 0.000 1.387 162 I CB -0.178 37.793 38.000 -0.049 0.000 1.404 162 I HN 0.111 nan 8.210 nan 0.000 0.522 163 L N 5.491 126.755 121.223 0.069 0.000 2.466 163 L HA 0.222 4.563 4.340 0.001 0.000 0.257 163 L C 0.872 177.775 176.870 0.054 0.000 1.189 163 L CA -0.401 54.464 54.840 0.042 0.000 0.813 163 L CB 0.845 42.931 42.059 0.044 0.000 1.118 163 L HN 0.696 nan 8.230 nan 0.000 0.471 164 S N -0.851 114.870 115.700 0.036 0.000 2.576 164 S HA 0.040 4.511 4.470 0.001 0.000 0.276 164 S C 0.471 175.102 174.600 0.051 0.000 1.339 164 S CA -0.763 57.458 58.200 0.035 0.000 1.039 164 S CB 1.047 64.260 63.200 0.022 0.000 0.902 164 S HN 0.563 nan 8.310 nan 0.000 0.516 165 D N 2.035 122.466 120.400 0.053 0.000 2.182 165 D HA -0.074 4.567 4.640 0.001 0.000 0.201 165 D C 1.965 178.299 176.300 0.057 0.000 0.986 165 D CA 1.512 55.551 54.000 0.066 0.000 0.847 165 D CB -0.491 40.344 40.800 0.058 0.000 0.942 165 D HN 0.592 nan 8.370 nan 0.000 0.467 166 S N -0.153 115.572 115.700 0.042 0.000 2.356 166 S HA -0.173 4.297 4.470 0.001 0.000 0.223 166 S C 2.030 176.649 174.600 0.031 0.000 1.032 166 S CA 1.357 59.577 58.200 0.033 0.000 1.005 166 S CB -0.374 62.840 63.200 0.024 0.000 0.867 166 S HN 0.313 nan 8.310 nan 0.000 0.449 167 S N 0.205 115.923 115.700 0.029 0.000 2.399 167 S HA -0.141 4.329 4.470 0.001 0.000 0.231 167 S C 2.082 176.697 174.600 0.026 0.000 1.022 167 S CA 1.236 59.449 58.200 0.021 0.000 0.983 167 S CB -0.747 62.466 63.200 0.022 0.000 0.803 167 S HN 0.626 nan 8.310 nan 0.000 0.480 168 c N 1.350 119.983 118.600 0.055 0.000 2.489 168 c HA 0.191 4.761 4.570 0.001 0.000 0.279 168 c C 2.609 176.770 174.090 0.118 0.000 1.266 168 c CA 1.073 57.456 56.329 0.090 0.000 1.707 168 c CB -1.168 41.406 42.510 0.105 0.000 2.059 168 c HN 0.665 nan 8.230 nan 0.000 0.481 169 K N 1.195 121.655 120.400 0.101 0.000 2.283 169 K HA -0.086 4.234 4.320 0.001 0.000 0.202 169 K C 2.095 178.740 176.600 0.075 0.000 1.048 169 K CA 1.647 58.001 56.287 0.111 0.000 0.948 169 K CB -0.118 32.433 32.500 0.086 0.000 0.742 169 K HN 0.720 nan 8.250 nan 0.000 0.458 170 S N 0.594 116.314 115.700 0.032 0.000 2.428 170 S HA -0.033 4.437 4.470 0.001 0.000 0.230 170 S C 2.191 176.756 174.600 -0.058 0.000 1.014 170 S CA 0.730 58.929 58.200 -0.002 0.000 0.957 170 S CB -0.049 63.146 63.200 -0.009 0.000 0.784 170 S HN 0.272 nan 8.310 nan 0.000 0.499 171 A N 0.234 122.979 122.820 -0.124 0.000 2.016 171 A HA 0.283 4.604 4.320 0.001 0.000 0.217 171 A C 0.436 177.673 177.584 -0.579 0.000 1.162 171 A CA 0.323 52.135 52.037 -0.374 0.000 0.662 171 A CB -0.364 18.328 19.000 -0.514 0.000 0.812 171 A HN 0.639 nan 8.150 nan 0.000 0.450 172 Y N -0.029 120.300 120.300 0.049 0.000 2.584 172 Y HA 0.315 4.865 4.550 0.001 0.000 0.358 172 Y C -2.692 173.267 175.900 0.099 0.000 1.028 172 Y CA -2.905 55.260 58.100 0.108 0.000 1.148 172 Y CB 0.578 39.157 38.460 0.197 0.000 1.126 172 Y HN 0.092 nan 8.280 nan 0.000 0.658 173 P HA 0.064 nan 4.420 nan 0.000 0.262 173 P C 1.050 178.417 177.300 0.112 0.000 1.199 173 P CA 1.227 64.391 63.100 0.107 0.000 0.763 173 P CB 0.846 32.582 31.700 0.060 0.000 0.790 174 G N 3.312 112.172 108.800 0.099 0.000 2.155 174 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 174 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 174 G C 0.740 175.693 174.900 0.088 0.000 0.983 174 G CA 0.285 45.431 45.100 0.077 0.000 0.676 174 G HN 0.572 nan 8.290 nan 0.000 0.528 175 Q N -1.065 118.826 119.800 0.152 0.000 2.378 175 Q HA 0.319 4.660 4.340 0.001 0.000 0.229 175 Q C 0.923 177.047 176.000 0.207 0.000 0.882 175 Q CA 0.063 55.962 55.803 0.161 0.000 0.936 175 Q CB 0.871 29.764 28.738 0.258 0.000 1.092 175 Q HN 0.518 nan 8.270 nan 0.000 0.535 176 I N 2.510 123.208 120.570 0.213 0.000 2.342 176 I HA 0.126 4.296 4.170 0.001 0.000 0.291 176 I C 0.882 177.077 176.117 0.129 0.000 1.010 176 I CA 0.201 61.616 61.300 0.191 0.000 1.308 176 I CB 0.856 38.959 38.000 0.171 0.000 1.400 176 I HN 0.095 nan 8.210 nan 0.000 0.488 177 T N 1.368 115.995 114.554 0.122 0.000 2.889 177 T HA 0.249 4.600 4.350 0.001 0.000 0.278 177 T C 1.305 176.058 174.700 0.089 0.000 0.995 177 T CA 0.010 62.163 62.100 0.088 0.000 0.966 177 T CB 1.206 70.118 68.868 0.074 0.000 1.237 177 T HN 0.578 nan 8.240 nan 0.000 0.591 178 S N 0.419 116.157 115.700 0.064 0.000 2.442 178 S HA -0.103 4.367 4.470 0.001 0.000 0.236 178 S C 1.214 175.854 174.600 0.067 0.000 1.007 178 S CA 0.715 58.946 58.200 0.051 0.000 0.965 178 S CB -0.746 62.464 63.200 0.016 0.000 0.773 178 S HN 0.705 nan 8.310 nan 0.000 0.504 179 N N 0.903 119.656 118.700 0.088 0.000 2.268 179 N HA 0.351 5.091 4.740 0.001 0.000 0.204 179 N C -0.351 175.285 175.510 0.211 0.000 1.124 179 N CA 0.281 53.412 53.050 0.135 0.000 0.838 179 N CB 0.200 38.783 38.487 0.159 0.000 0.994 179 N HN 0.547 nan 8.380 nan 0.000 0.489 180 M N 0.254 119.966 119.600 0.186 0.000 2.530 180 M HA 0.446 4.927 4.480 0.001 0.000 0.307 180 M C -1.015 175.430 176.300 0.242 0.000 1.161 180 M CA -1.032 54.367 55.300 0.165 0.000 0.903 180 M CB 2.447 35.114 32.600 0.112 0.000 1.711 180 M HN -0.056 nan 8.290 nan 0.000 0.451 181 F N -0.746 119.252 119.950 0.080 0.000 2.629 181 F HA 0.881 5.409 4.527 0.001 0.000 0.316 181 F C -1.430 174.423 175.800 0.088 0.000 1.081 181 F CA -1.097 56.949 58.000 0.077 0.000 0.954 181 F CB 1.009 40.054 39.000 0.076 0.000 1.337 181 F HN 0.479 nan 8.300 nan 0.000 0.474 182 c N 1.971 120.684 118.600 0.188 0.000 2.435 182 c HA 0.928 5.498 4.570 0.001 0.000 0.333 182 c C -0.102 174.149 174.090 0.269 0.000 1.202 182 c CA -0.267 56.124 56.329 0.102 0.000 1.830 182 c CB 0.701 43.254 42.510 0.071 0.000 2.326 182 c HN 1.029 nan 8.230 nan 0.000 0.507 183 A N 2.237 125.217 122.820 0.267 0.000 2.446 183 A HA 0.659 4.980 4.320 0.001 0.000 0.282 183 A C -1.250 176.373 177.584 0.066 0.000 1.102 183 A CA -0.399 51.738 52.037 0.167 0.000 0.737 183 A CB 0.257 19.297 19.000 0.067 0.000 1.212 183 A HN 0.798 nan 8.150 nan 0.000 0.434 184 Y N 2.311 122.641 120.300 0.050 0.000 2.442 184 Y HA 0.169 4.720 4.550 0.001 0.000 0.330 184 Y C 1.371 177.283 175.900 0.021 0.000 1.129 184 Y CA -0.072 58.048 58.100 0.033 0.000 1.365 184 Y CB 0.581 39.058 38.460 0.028 0.000 1.233 184 Y HN 0.637 nan 8.280 nan 0.000 0.529 185 L N 2.118 123.425 121.223 0.140 0.000 2.362 185 L HA -0.161 4.180 4.340 0.001 0.000 0.219 185 L C 1.931 178.840 176.870 0.066 0.000 1.134 185 L CA 1.206 56.088 54.840 0.070 0.000 0.807 185 L CB -0.296 41.791 42.059 0.047 0.000 0.927 185 L HN 0.766 nan 8.230 nan 0.000 0.447 186 E N 0.067 120.327 120.200 0.100 0.000 2.442 186 E HA 0.188 4.538 4.350 0.001 0.000 0.195 186 E C 0.819 177.450 176.600 0.052 0.000 1.030 186 E CA 0.409 56.843 56.400 0.057 0.000 0.869 186 E CB 0.162 29.886 29.700 0.039 0.000 0.857 186 E HN 0.175 nan 8.360 nan 0.000 0.505 187 G N 2.166 111.020 108.800 0.090 0.000 3.137 187 G HA2 -0.266 3.694 3.960 0.001 0.000 0.686 187 G HA3 -0.266 3.694 3.960 0.001 0.000 0.686 187 G C -0.738 174.205 174.900 0.070 0.000 0.988 187 G CA -0.266 44.883 45.100 0.083 0.000 0.789 187 G HN 0.263 nan 8.290 nan 0.000 0.544 188 K N 0.705 121.165 120.400 0.100 0.000 5.705 188 K HA -0.065 4.255 4.320 0.001 0.000 0.638 188 K C -0.289 176.427 176.600 0.193 0.000 1.874 188 K CA 1.634 58.015 56.287 0.156 0.000 1.442 188 K CB -0.152 32.483 32.500 0.225 0.000 1.832 188 K HN 1.016 nan 8.250 nan 0.000 0.290 189 D N 0.276 120.750 120.400 0.123 0.000 2.653 189 D HA 0.320 4.961 4.640 0.001 0.000 0.258 189 D C -1.539 174.811 176.300 0.083 0.000 1.252 189 D CA -0.299 53.766 54.000 0.108 0.000 0.777 189 D CB 1.696 42.545 40.800 0.082 0.000 1.339 189 D HN 0.310 nan 8.370 nan 0.000 0.422 190 S N 0.173 115.931 115.700 0.097 0.000 2.530 190 S HA 0.687 5.158 4.470 0.001 0.000 0.322 190 S C -0.409 174.214 174.600 0.039 0.000 1.085 190 S CA -0.647 57.605 58.200 0.086 0.000 1.096 190 S CB 0.354 63.640 63.200 0.143 0.000 0.988 190 S HN 0.959 nan 8.310 nan 0.000 0.466 191 c N 3.578 122.204 118.600 0.044 0.000 2.947 191 c HA 0.601 5.171 4.570 0.001 0.000 0.401 191 c C 0.278 174.413 174.090 0.074 0.000 1.019 191 c CA -0.401 55.953 56.329 0.042 0.000 1.230 191 c CB -0.057 42.468 42.510 0.025 0.000 1.644 191 c HN 1.131 nan 8.230 nan 0.000 0.523 192 Q N 2.399 122.271 119.800 0.119 0.000 2.284 192 Q HA -0.219 4.122 4.340 0.001 0.000 0.205 192 Q C 1.089 177.210 176.000 0.201 0.000 0.682 192 Q CA 1.791 57.701 55.803 0.178 0.000 1.401 192 Q CB -1.641 27.192 28.738 0.158 0.000 1.643 192 Q HN 1.318 nan 8.270 nan 0.000 0.717 193 G N 0.093 108.979 108.800 0.144 0.000 3.523 193 G HA2 0.335 4.296 3.960 0.001 0.000 0.270 193 G HA3 0.335 4.296 3.960 0.001 0.000 0.270 193 G C -0.570 174.434 174.900 0.174 0.000 1.134 193 G CA 0.334 45.506 45.100 0.120 0.000 0.825 193 G HN 0.258 nan 8.290 nan 0.000 0.534 194 D N -0.356 120.185 120.400 0.236 0.000 3.110 194 D HA -0.128 4.512 4.640 0.001 0.000 0.191 194 D C 0.078 176.506 176.300 0.213 0.000 1.157 194 D CA -0.003 54.158 54.000 0.269 0.000 0.750 194 D CB -1.301 39.685 40.800 0.310 0.000 0.577 194 D HN 0.093 nan 8.370 nan 0.000 0.298 195 S N 0.397 116.232 115.700 0.224 0.000 2.558 195 S HA 0.415 4.885 4.470 0.001 0.000 0.293 195 S C 1.725 176.387 174.600 0.104 0.000 1.292 195 S CA 1.137 59.481 58.200 0.240 0.000 1.063 195 S CB 1.125 64.567 63.200 0.405 0.000 0.831 195 S HN 0.990 nan 8.310 nan 0.000 0.499 196 G N 2.339 111.182 108.800 0.072 0.000 2.225 196 G HA2 -0.187 3.773 3.960 0.001 0.000 0.254 196 G HA3 -0.187 3.773 3.960 0.001 0.000 0.254 196 G C 0.415 175.365 174.900 0.083 0.000 0.988 196 G CA -0.125 44.981 45.100 0.011 0.000 0.625 196 G HN 1.123 nan 8.290 nan 0.000 0.527 197 G N 0.707 109.585 108.800 0.130 0.000 2.569 197 G HA2 0.564 4.525 3.960 0.001 0.000 0.249 197 G HA3 0.564 4.525 3.960 0.001 0.000 0.249 197 G C -1.878 173.106 174.900 0.140 0.000 1.216 197 G CA -0.353 44.833 45.100 0.143 0.000 0.845 197 G HN 0.276 nan 8.290 nan 0.000 0.568 198 P HA 0.283 nan 4.420 nan 0.000 0.274 198 P C -0.563 176.785 177.300 0.080 0.000 1.231 198 P CA -0.395 62.783 63.100 0.130 0.000 0.790 198 P CB 1.420 33.254 31.700 0.223 0.000 0.951 199 V N 3.102 123.040 119.914 0.040 0.000 2.398 199 V HA 0.189 4.310 4.120 0.001 0.000 0.282 199 V C -0.083 176.004 176.094 -0.012 0.000 1.014 199 V CA -0.615 61.669 62.300 -0.026 0.000 0.838 199 V CB 1.748 33.500 31.823 -0.118 0.000 1.018 199 V HN 0.212 nan 8.190 nan 0.000 0.432 200 V N 3.808 123.710 119.914 -0.020 0.000 2.347 200 V HA 0.440 4.560 4.120 0.001 0.000 0.280 200 V C -0.095 175.975 176.094 -0.039 0.000 1.021 200 V CA -0.280 61.988 62.300 -0.054 0.000 0.847 200 V CB 1.439 33.213 31.823 -0.081 0.000 0.990 200 V HN 0.954 nan 8.190 nan 0.000 0.444 201 c N 2.762 121.326 118.600 -0.059 0.000 2.369 201 c HA 0.525 5.095 4.570 0.001 0.000 0.322 201 c C 0.984 175.041 174.090 -0.054 0.000 1.258 201 c CA -0.817 55.477 56.329 -0.058 0.000 1.487 201 c CB 0.583 43.038 42.510 -0.091 0.000 2.165 201 c HN 0.990 nan 8.230 nan 0.000 0.483 202 S N 1.541 117.219 115.700 -0.036 0.000 3.559 202 S HA -0.110 4.360 4.470 0.001 0.000 0.369 202 S C 1.258 175.839 174.600 -0.032 0.000 0.987 202 S CA 1.593 59.775 58.200 -0.029 0.000 1.187 202 S CB -1.459 61.721 63.200 -0.035 0.000 0.914 202 S HN 2.363 nan 8.310 nan 0.000 0.480 203 G N -1.078 107.704 108.800 -0.030 0.000 2.184 203 G HA2 -0.325 3.635 3.960 0.001 0.000 0.264 203 G HA3 -0.325 3.635 3.960 0.001 0.000 0.264 203 G C -0.024 174.834 174.900 -0.070 0.000 0.975 203 G CA 1.038 46.116 45.100 -0.036 0.000 0.642 203 G HN 0.681 nan 8.290 nan 0.000 0.536 210 Q N 2.137 121.935 119.800 -0.002 0.000 2.392 210 Q HA 0.499 4.839 4.340 0.001 0.000 0.219 210 Q C 0.642 176.766 176.000 0.207 0.000 0.895 210 Q CA 0.831 56.646 55.803 0.020 0.000 0.929 210 Q CB 1.744 30.408 28.738 -0.123 0.000 1.077 210 Q HN 0.737 nan 8.270 nan 0.000 0.532 211 G N 0.198 109.146 108.800 0.247 0.000 2.672 211 G HA2 0.695 4.656 3.960 0.001 0.000 0.292 211 G HA3 0.695 4.656 3.960 0.001 0.000 0.292 211 G C -1.314 173.709 174.900 0.205 0.000 1.375 211 G CA -0.560 44.759 45.100 0.365 0.000 0.890 211 G HN 0.019 nan 8.290 nan 0.000 0.476 212 I N 0.630 121.331 120.570 0.217 0.000 2.499 212 I HA 0.229 4.399 4.170 0.001 0.000 0.288 212 I C -0.142 176.125 176.117 0.251 0.000 1.048 212 I CA -1.057 60.354 61.300 0.185 0.000 1.062 212 I CB 2.474 40.545 38.000 0.119 0.000 1.238 212 I HN 0.145 nan 8.210 nan 0.000 0.426 213 V N 5.151 125.231 119.914 0.277 0.000 2.420 213 V HA -0.041 4.080 4.120 0.001 0.000 0.274 213 V C 0.954 177.135 176.094 0.145 0.000 1.003 213 V CA 0.685 63.120 62.300 0.225 0.000 1.092 213 V CB 0.473 32.432 31.823 0.227 0.000 1.002 213 V HN 0.974 nan 8.190 nan 0.000 0.473 214 S N 5.604 121.309 115.700 0.009 0.000 2.559 214 S HA 0.281 4.751 4.470 0.001 0.000 0.212 214 S C 0.322 175.017 174.600 0.159 0.000 0.994 214 S CA 0.179 58.497 58.200 0.196 0.000 0.903 214 S CB 0.394 63.700 63.200 0.176 0.000 0.861 214 S HN 0.873 nan 8.310 nan 0.000 0.601 215 W N -0.339 120.807 121.300 -0.257 0.000 2.962 215 W HA 0.647 5.307 4.660 0.001 0.000 0.405 215 W C -0.661 175.673 176.519 -0.309 0.000 1.121 215 W CA -0.500 56.682 57.345 -0.271 0.000 1.164 215 W CB 0.351 29.646 29.460 -0.275 0.000 1.489 215 W HN 0.694 nan 8.180 nan 0.000 0.599 216 G N 0.837 109.598 108.800 -0.064 0.000 2.238 216 G HA2 0.357 4.317 3.960 0.001 0.000 0.276 216 G HA3 0.357 4.317 3.960 0.001 0.000 0.276 216 G C -1.470 173.503 174.900 0.123 0.000 1.744 216 G CA -0.165 44.794 45.100 -0.233 0.000 0.912 216 G HN 0.675 nan 8.290 nan 0.000 0.744 220 c N 0.191 118.823 118.600 0.053 0.000 3.151 220 c HA 0.806 5.376 4.570 0.001 0.000 0.249 220 c C -0.216 173.898 174.090 0.039 0.000 2.249 220 c CA -0.103 56.250 56.329 0.041 0.000 1.517 220 c CB -0.737 41.791 42.510 0.030 0.000 2.989 220 c HN 0.699 nan 8.230 nan 0.000 0.476 221 Q N 0.513 120.337 119.800 0.040 0.000 2.889 221 Q HA 0.171 4.511 4.340 0.001 0.000 0.262 221 Q C -1.048 174.964 176.000 0.019 0.000 0.966 221 Q CA -0.342 55.478 55.803 0.028 0.000 0.858 221 Q CB 0.719 29.473 28.738 0.027 0.000 1.845 221 Q HN 0.364 nan 8.270 nan 0.000 0.464 222 K N 2.132 122.538 120.400 0.010 0.000 2.419 222 K HA 0.116 4.437 4.320 0.001 0.000 0.282 222 K C -0.412 176.175 176.600 -0.021 0.000 1.056 222 K CA 0.545 56.835 56.287 0.004 0.000 1.035 222 K CB 0.056 32.557 32.500 0.002 0.000 0.921 222 K HN 0.674 nan 8.250 nan 0.000 0.472 223 N N 2.965 121.650 118.700 -0.026 0.000 2.776 223 N HA -0.146 4.594 4.740 0.001 0.000 0.249 223 N C -1.345 174.076 175.510 -0.148 0.000 1.111 223 N CA 0.854 53.861 53.050 -0.071 0.000 0.711 223 N CB -0.270 38.171 38.487 -0.077 0.000 1.065 223 N HN 0.574 nan 8.380 nan 0.000 0.556 224 K N 0.234 120.578 120.400 -0.093 0.000 2.687 224 K HA 0.360 4.680 4.320 0.001 0.000 0.197 224 K C -2.430 174.188 176.600 0.031 0.000 1.049 224 K CA -1.212 55.019 56.287 -0.092 0.000 1.030 224 K CB 2.012 34.504 32.500 -0.014 0.000 1.261 224 K HN 0.060 nan 8.250 nan 0.000 0.565 225 P HA 0.093 nan 4.420 nan 0.000 0.275 225 P C 0.486 177.776 177.300 -0.017 0.000 1.266 225 P CA -0.255 62.873 63.100 0.046 0.000 0.793 225 P CB 0.675 32.401 31.700 0.043 0.000 1.074 226 G N -0.830 107.918 108.800 -0.088 0.000 2.476 226 G HA2 0.480 4.440 3.960 0.001 0.000 0.269 226 G HA3 0.480 4.440 3.960 0.001 0.000 0.269 226 G C -0.984 173.468 174.900 -0.745 0.000 1.195 226 G CA -0.408 44.452 45.100 -0.401 0.000 0.843 226 G HN 0.318 nan 8.290 nan 0.000 0.545 227 V N 1.579 120.782 119.914 -1.185 0.000 2.409 227 V HA 0.408 4.528 4.120 0.001 0.000 0.291 227 V C -1.127 174.241 176.094 -1.210 0.000 1.020 227 V CA -0.727 60.839 62.300 -1.223 0.000 0.848 227 V CB 0.726 31.521 31.823 -1.713 0.000 0.990 227 V HN 0.624 nan 8.190 nan 0.000 0.430 228 Y N 0.998 120.918 120.300 -0.633 0.000 2.468 228 Y HA 0.506 5.056 4.550 0.001 0.000 0.342 228 Y C 0.930 176.628 175.900 -0.336 0.000 1.021 228 Y CA -0.900 56.854 58.100 -0.577 0.000 1.079 228 Y CB 1.755 39.577 38.460 -1.063 0.000 1.226 228 Y HN 0.523 nan 8.280 nan 0.000 0.460 229 T N 3.038 117.623 114.554 0.051 0.000 2.799 229 T HA 0.044 4.395 4.350 0.001 0.000 0.296 229 T C 0.187 175.084 174.700 0.329 0.000 0.947 229 T CA -0.523 61.675 62.100 0.164 0.000 1.141 229 T CB 0.044 68.974 68.868 0.104 0.000 0.891 229 T HN 0.399 nan 8.240 nan 0.000 0.533 230 K N 4.527 125.182 120.400 0.425 0.000 2.111 230 K HA 0.148 4.468 4.320 0.001 0.000 0.249 230 K C 1.098 177.936 176.600 0.397 0.000 1.157 230 K CA -0.292 56.287 56.287 0.487 0.000 1.048 230 K CB -0.262 32.468 32.500 0.383 0.000 1.498 230 K HN 0.400 nan 8.250 nan 0.000 0.344 231 V N 2.687 122.827 119.914 0.376 0.000 2.439 231 V HA -0.383 3.738 4.120 0.001 0.000 0.253 231 V C 2.331 178.578 176.094 0.256 0.000 1.074 231 V CA 2.053 64.566 62.300 0.355 0.000 1.076 231 V CB -1.150 30.807 31.823 0.224 0.000 0.664 231 V HN 0.972 nan 8.190 nan 0.000 0.461 232 c N 0.063 118.740 118.600 0.128 0.000 2.422 232 c HA -0.038 4.532 4.570 0.001 0.000 0.286 232 c C 2.265 176.352 174.090 -0.006 0.000 1.412 232 c CA 0.427 56.782 56.329 0.044 0.000 1.786 232 c CB -1.654 40.850 42.510 -0.011 0.000 1.835 232 c HN 0.582 nan 8.230 nan 0.000 0.533 233 N N 0.325 118.975 118.700 -0.084 0.000 2.457 233 N HA 0.009 4.749 4.740 0.001 0.000 0.180 233 N C 0.809 176.079 175.510 -0.400 0.000 1.050 233 N CA 1.161 54.017 53.050 -0.324 0.000 0.906 233 N CB -0.364 37.774 38.487 -0.581 0.000 0.968 233 N HN 0.750 nan 8.380 nan 0.000 0.445 234 Y N -0.898 119.470 120.300 0.113 0.000 2.481 234 Y HA 0.250 4.800 4.550 0.001 0.000 0.247 234 Y C 1.853 177.888 175.900 0.226 0.000 1.151 234 Y CA -0.257 57.969 58.100 0.210 0.000 1.238 234 Y CB 0.190 38.801 38.460 0.253 0.000 1.179 234 Y HN -0.208 nan 8.280 nan 0.000 0.524 235 V N -0.826 119.218 119.914 0.217 0.000 2.490 235 V HA -0.271 3.850 4.120 0.001 0.000 0.250 235 V C 2.014 178.169 176.094 0.102 0.000 1.061 235 V CA 2.335 64.717 62.300 0.137 0.000 1.064 235 V CB -0.624 31.240 31.823 0.068 0.000 0.670 235 V HN 0.363 nan 8.190 nan 0.000 0.461 236 S N -1.318 114.453 115.700 0.118 0.000 2.368 236 S HA -0.225 4.245 4.470 0.001 0.000 0.224 236 S C 1.499 176.174 174.600 0.125 0.000 1.029 236 S CA 1.553 59.808 58.200 0.092 0.000 0.988 236 S CB -0.459 62.791 63.200 0.084 0.000 0.838 236 S HN 0.797 nan 8.310 nan 0.000 0.462 237 W N 2.570 123.914 121.300 0.073 0.000 2.355 237 W HA -0.056 4.605 4.660 0.001 0.000 0.309 237 W C 1.661 178.193 176.519 0.021 0.000 1.206 237 W CA 0.995 58.389 57.345 0.082 0.000 1.284 237 W CB -0.522 29.072 29.460 0.224 0.000 1.145 237 W HN 0.184 nan 8.180 nan 0.000 0.502 238 I N 0.783 121.303 120.570 -0.083 0.000 2.179 238 I HA -0.339 3.831 4.170 0.001 0.000 0.242 238 I C 2.360 178.223 176.117 -0.425 0.000 1.088 238 I CA 1.762 62.830 61.300 -0.387 0.000 1.357 238 I CB -0.682 37.258 38.000 -0.100 0.000 1.051 238 I HN -0.062 nan 8.210 nan 0.000 0.409 239 K N 0.212 120.470 120.400 -0.237 0.000 2.097 239 K HA -0.236 4.085 4.320 0.001 0.000 0.205 239 K C 2.150 178.601 176.600 -0.248 0.000 1.050 239 K CA 1.304 57.457 56.287 -0.223 0.000 0.938 239 K CB -0.168 32.261 32.500 -0.118 0.000 0.718 239 K HN 0.188 nan 8.250 nan 0.000 0.442 240 Q N 0.888 120.551 119.800 -0.229 0.000 2.083 240 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 240 Q C 1.726 177.551 176.000 -0.292 0.000 0.969 240 Q CA 1.964 57.648 55.803 -0.198 0.000 0.838 240 Q CB -0.298 28.373 28.738 -0.111 0.000 0.900 240 Q HN 0.124 nan 8.270 nan 0.000 0.436 241 T N 0.838 115.095 114.554 -0.495 0.000 2.737 241 T HA -0.023 4.327 4.350 0.001 0.000 0.265 241 T C 1.761 176.126 174.700 -0.558 0.000 1.038 241 T CA 1.353 63.119 62.100 -0.558 0.000 1.144 241 T CB -0.220 68.082 68.868 -0.944 0.000 0.866 241 T HN 0.252 nan 8.240 nan 0.000 0.434 242 I N 1.227 121.328 120.570 -0.782 0.000 2.226 242 I HA -0.163 4.007 4.170 0.001 0.000 0.245 242 I C 2.768 178.631 176.117 -0.423 0.000 1.100 242 I CA 1.077 61.743 61.300 -1.057 0.000 1.374 242 I CB -0.330 36.949 38.000 -1.202 0.000 1.057 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N -0.636 122.011 122.820 -0.288 0.000 2.119 243 A HA -0.072 4.248 4.320 0.001 0.000 0.217 243 A C 2.215 179.763 177.584 -0.061 0.000 1.153 243 A CA 1.349 53.312 52.037 -0.124 0.000 0.692 243 A CB -0.266 18.669 19.000 -0.109 0.000 0.799 243 A HN 0.373 nan 8.150 nan 0.000 0.458 244 S N 0.037 115.688 115.700 -0.082 0.000 2.556 244 S HA 0.165 4.636 4.470 0.001 0.000 0.216 244 S C 0.525 175.146 174.600 0.034 0.000 0.970 244 S CA -0.453 57.732 58.200 -0.024 0.000 0.912 244 S CB -0.013 63.162 63.200 -0.042 0.000 0.790 244 S HN 0.583 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.183 53.050 0.222 0.000 0.885 245 N CB 0.000 38.684 38.487 0.328 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667