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 1qcp_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 -0.033 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.071 123.981 119.914 -0.007 0.000 2.398 17 V HA 0.702 4.823 4.120 0.001 0.000 0.286 17 V C 1.073 177.171 176.094 0.007 0.000 1.026 17 V CA 0.525 62.820 62.300 -0.007 0.000 0.868 17 V CB 1.360 33.184 31.823 0.002 0.000 0.982 17 V HN 1.149 nan 8.190 nan 0.000 0.443 18 G N 3.619 112.418 108.800 -0.002 0.000 2.147 18 G HA2 -0.148 3.813 3.960 0.001 0.000 0.244 18 G HA3 -0.148 3.813 3.960 0.001 0.000 0.244 18 G C 0.463 175.378 174.900 0.025 0.000 1.005 18 G CA 0.252 45.354 45.100 0.003 0.000 0.713 18 G HN 1.283 nan 8.290 nan 0.000 0.515 19 G N -0.739 108.070 108.800 0.016 0.000 2.736 19 G HA2 0.882 4.842 3.960 0.001 0.000 0.229 19 G HA3 0.882 4.842 3.960 0.001 0.000 0.229 19 G C -0.353 174.597 174.900 0.084 0.000 1.380 19 G CA -0.387 44.726 45.100 0.022 0.000 1.040 19 G HN 1.333 nan 8.290 nan 0.000 0.568 20 Y N -3.176 117.105 120.300 -0.032 0.000 2.615 20 Y HA 0.674 5.225 4.550 0.001 0.000 0.341 20 Y C -0.180 175.693 175.900 -0.045 0.000 1.089 20 Y CA -1.383 56.697 58.100 -0.033 0.000 1.049 20 Y CB 0.607 39.051 38.460 -0.027 0.000 1.296 20 Y HN 0.414 nan 8.280 nan 0.000 0.470 21 T N 1.807 116.417 114.554 0.093 0.000 2.817 21 T HA 0.069 4.420 4.350 0.001 0.000 0.295 21 T C 0.858 175.588 174.700 0.050 0.000 0.958 21 T CA -0.185 61.918 62.100 0.004 0.000 1.157 21 T CB 0.204 69.099 68.868 0.044 0.000 0.898 21 T HN 0.916 nan 8.240 nan 0.000 0.536 22 c N 2.649 121.175 118.600 -0.124 0.000 2.413 22 c HA 0.332 4.903 4.570 0.001 0.000 0.277 22 c C 1.685 175.797 174.090 0.035 0.000 1.228 22 c CA 0.481 56.768 56.329 -0.070 0.000 1.731 22 c CB -1.612 40.783 42.510 -0.193 0.000 2.042 22 c HN 1.239 nan 8.230 nan 0.000 0.468 23 G N -0.761 108.040 108.800 0.001 0.000 3.055 23 G HA2 0.442 4.402 3.960 0.001 0.000 0.685 23 G HA3 0.442 4.402 3.960 0.001 0.000 0.685 23 G C -0.367 174.536 174.900 0.004 0.000 1.212 23 G CA -0.440 44.672 45.100 0.020 0.000 0.822 23 G HN 1.257 nan 8.290 nan 0.000 0.610 24 A N 1.911 124.742 122.820 0.018 0.000 2.573 24 A HA 0.326 4.647 4.320 0.001 0.000 0.266 24 A C 1.393 178.984 177.584 0.012 0.000 1.007 24 A CA 1.598 53.650 52.037 0.025 0.000 0.878 24 A CB -0.870 18.148 19.000 0.030 0.000 0.886 24 A HN 2.313 nan 8.150 nan 0.000 0.507 25 N N 0.749 119.453 118.700 0.006 0.000 2.727 25 N HA -0.212 4.528 4.740 0.001 0.000 0.249 25 N C 0.638 176.127 175.510 -0.035 0.000 1.048 25 N CA 1.166 54.208 53.050 -0.013 0.000 0.714 25 N CB -1.729 36.762 38.487 0.008 0.000 0.959 25 N HN 0.947 nan 8.380 nan 0.000 0.544 26 T N -4.668 109.854 114.554 -0.053 0.000 3.081 26 T HA 0.226 4.577 4.350 0.001 0.000 0.250 26 T C 0.567 175.209 174.700 -0.096 0.000 1.100 26 T CA 0.166 62.241 62.100 -0.041 0.000 1.038 26 T CB 0.580 69.442 68.868 -0.010 0.000 0.962 26 T HN 0.094 nan 8.240 nan 0.000 0.516 27 V N 3.494 123.284 119.914 -0.208 0.000 2.384 27 V HA 0.280 4.401 4.120 0.001 0.000 0.257 27 V C -1.747 174.049 176.094 -0.496 0.000 0.969 27 V CA -1.630 60.377 62.300 -0.488 0.000 0.910 27 V CB 1.264 32.760 31.823 -0.546 0.000 1.150 27 V HN 0.130 nan 8.190 nan 0.000 0.481 28 P HA -0.141 nan 4.420 nan 0.000 0.228 28 P C 0.997 178.267 177.300 -0.050 0.000 1.151 28 P CA 1.195 64.234 63.100 -0.101 0.000 0.770 28 P CB 0.054 31.761 31.700 0.011 0.000 0.786 29 Y N -1.242 119.084 120.300 0.044 0.000 2.500 29 Y HA 0.356 4.906 4.550 0.001 0.000 0.270 29 Y C 1.215 177.154 175.900 0.065 0.000 1.134 29 Y CA -1.019 57.113 58.100 0.053 0.000 1.293 29 Y CB -1.316 37.170 38.460 0.043 0.000 1.063 29 Y HN -0.142 nan 8.280 nan 0.000 0.534 30 Q N 2.785 122.456 119.800 -0.215 0.000 2.297 30 Q HA 0.423 4.763 4.340 0.001 0.000 0.267 30 Q C -0.455 175.628 176.000 0.138 0.000 1.006 30 Q CA -0.399 55.380 55.803 -0.040 0.000 0.896 30 Q CB 1.185 29.781 28.738 -0.236 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.392 31 V N 0.853 120.894 119.914 0.211 0.000 3.046 31 V HA 0.856 4.977 4.120 0.001 0.000 0.316 31 V C -0.788 175.477 176.094 0.284 0.000 1.104 31 V CA -0.658 61.774 62.300 0.221 0.000 1.006 31 V CB 2.046 33.946 31.823 0.128 0.000 1.058 31 V HN 0.741 nan 8.190 nan 0.000 0.440 32 S N 2.483 118.263 115.700 0.133 0.000 2.478 32 S HA 0.711 5.182 4.470 0.001 0.000 0.312 32 S C -0.972 173.539 174.600 -0.149 0.000 1.094 32 S CA -0.559 57.665 58.200 0.040 0.000 1.081 32 S CB 0.991 64.030 63.200 -0.267 0.000 1.007 32 S HN 0.776 nan 8.310 nan 0.000 0.475 33 L N 5.503 126.506 121.223 -0.367 0.000 2.290 33 L HA 0.527 4.867 4.340 0.001 0.000 0.284 33 L C 0.661 177.152 176.870 -0.631 0.000 1.078 33 L CA 0.295 54.781 54.840 -0.590 0.000 0.815 33 L CB 0.816 42.243 42.059 -1.053 0.000 1.162 33 L HN 0.765 nan 8.230 nan 0.000 0.435 38 G N 0.527 109.102 108.800 -0.374 0.000 2.195 38 G HA2 -0.064 3.896 3.960 0.001 0.000 0.224 38 G HA3 -0.064 3.896 3.960 0.001 0.000 0.224 38 G C -0.202 174.697 174.900 -0.002 0.000 0.990 38 G CA 0.622 45.638 45.100 -0.141 0.000 0.639 38 G HN 1.979 nan 8.290 nan 0.000 0.514 39 Y N -2.456 117.824 120.300 -0.032 0.000 2.687 39 Y HA 0.671 5.221 4.550 0.001 0.000 0.338 39 Y C -0.454 175.471 175.900 0.042 0.000 1.189 39 Y CA -1.365 56.723 58.100 -0.020 0.000 1.097 39 Y CB 0.051 38.498 38.460 -0.022 0.000 1.342 39 Y HN 0.474 nan 8.280 nan 0.000 0.461 40 H N 2.403 121.483 119.070 0.017 0.000 2.803 40 H HA 0.355 4.911 4.556 0.001 0.000 0.330 40 H C -0.075 175.345 175.328 0.154 0.000 1.057 40 H CA 0.453 56.456 56.048 -0.076 0.000 1.458 40 H CB 0.608 30.262 29.762 -0.180 0.000 1.470 40 H HN 0.678 nan 8.280 nan 0.000 0.560 41 F N 0.907 120.486 119.950 -0.619 0.000 2.876 41 F HA 0.441 4.968 4.527 0.001 0.000 0.344 41 F C -0.591 174.972 175.800 -0.396 0.000 1.029 41 F CA -0.691 57.112 58.000 -0.328 0.000 1.154 41 F CB 0.068 38.998 39.000 -0.115 0.000 1.040 41 F HN 0.490 nan 8.300 nan 0.000 0.576 42 c N 0.596 118.482 118.600 -1.189 0.000 3.312 42 c HA 0.753 5.324 4.570 0.001 0.000 0.332 42 c C 0.593 174.453 174.090 -0.382 0.000 1.340 42 c CA -0.562 55.404 56.329 -0.605 0.000 1.265 42 c CB 1.160 43.374 42.510 -0.494 0.000 1.563 42 c HN 0.703 nan 8.230 nan 0.000 0.471 43 G N -0.055 108.739 108.800 -0.009 0.000 2.531 43 G HA2 0.807 4.767 3.960 0.001 0.000 0.313 43 G HA3 0.807 4.767 3.960 0.001 0.000 0.313 43 G C -0.291 174.637 174.900 0.048 0.000 1.238 43 G CA 0.209 45.405 45.100 0.160 0.000 0.994 43 G HN 1.430 nan 8.290 nan 0.000 0.493 44 G N -1.756 107.109 108.800 0.109 0.000 2.576 44 G HA2 0.524 4.484 3.960 0.001 0.000 0.290 44 G HA3 0.524 4.484 3.960 0.001 0.000 0.290 44 G C -1.378 173.610 174.900 0.147 0.000 1.442 44 G CA -0.320 44.835 45.100 0.091 0.000 0.792 44 G HN 0.824 nan 8.290 nan 0.000 0.491 45 S N -0.577 115.214 115.700 0.151 0.000 2.532 45 S HA 0.510 4.981 4.470 0.001 0.000 0.299 45 S C -0.782 173.922 174.600 0.173 0.000 1.105 45 S CA -0.480 57.839 58.200 0.198 0.000 1.018 45 S CB 1.679 64.984 63.200 0.175 0.000 1.021 45 S HN 0.719 nan 8.310 nan 0.000 0.483 46 L N 5.096 126.436 121.223 0.196 0.000 2.313 46 L HA 0.452 4.792 4.340 0.001 0.000 0.282 46 L C 0.678 177.634 176.870 0.145 0.000 1.092 46 L CA 0.182 55.120 54.840 0.164 0.000 0.831 46 L CB 0.193 42.346 42.059 0.157 0.000 1.159 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.123 121.775 120.570 0.137 0.000 3.941 47 I HA 0.423 4.593 4.170 0.001 0.000 0.321 47 I C -0.167 176.010 176.117 0.101 0.000 1.284 47 I CA -0.154 61.205 61.300 0.098 0.000 1.226 47 I CB -0.092 37.954 38.000 0.076 0.000 1.045 47 I HN 0.699 nan 8.210 nan 0.000 0.420 48 N N -0.235 118.548 118.700 0.138 0.000 3.348 48 N HA 0.004 4.745 4.740 0.001 0.000 0.233 48 N C 0.419 176.007 175.510 0.129 0.000 1.440 48 N CA -0.007 53.120 53.050 0.129 0.000 0.887 48 N CB 0.634 39.205 38.487 0.139 0.000 1.410 48 N HN -0.079 nan 8.380 nan 0.000 0.502 49 S N -0.530 115.229 115.700 0.097 0.000 2.423 49 S HA -0.303 4.167 4.470 0.001 0.000 0.238 49 S C 0.643 175.263 174.600 0.033 0.000 1.028 49 S CA 1.955 60.192 58.200 0.062 0.000 1.000 49 S CB -0.679 62.548 63.200 0.046 0.000 0.797 49 S HN 0.725 nan 8.310 nan 0.000 0.487 50 Q N -1.849 117.977 119.800 0.044 0.000 2.164 50 Q HA 0.337 4.678 4.340 0.001 0.000 0.226 50 Q C -0.873 174.938 176.000 -0.316 0.000 0.813 50 Q CA -0.400 55.320 55.803 -0.138 0.000 0.978 50 Q CB 0.282 28.899 28.738 -0.203 0.000 1.149 50 Q HN 0.649 nan 8.270 nan 0.000 0.489 51 W N 0.759 122.063 121.300 0.005 0.000 2.819 51 W HA 0.620 5.280 4.660 0.000 0.000 0.337 51 W C -0.862 175.667 176.519 0.017 0.000 1.077 51 W CA -0.721 56.624 57.345 0.001 0.000 1.226 51 W CB 1.848 31.296 29.460 -0.021 0.000 1.419 51 W HN -0.299 nan 8.180 nan 0.000 0.502 52 V N 3.248 123.335 119.914 0.288 0.000 2.735 52 V HA 0.561 4.681 4.120 0.001 0.000 0.310 52 V C -0.991 175.222 176.094 0.198 0.000 1.061 52 V CA -1.177 61.238 62.300 0.192 0.000 0.913 52 V CB 2.045 33.939 31.823 0.118 0.000 1.005 52 V HN 0.319 nan 8.190 nan 0.000 0.428 53 V N 4.111 124.117 119.914 0.154 0.000 2.459 53 V HA 0.892 5.013 4.120 0.001 0.000 0.295 53 V C -0.140 176.018 176.094 0.108 0.000 1.029 53 V CA 0.502 62.885 62.300 0.138 0.000 0.874 53 V CB 1.813 33.711 31.823 0.125 0.000 0.985 53 V HN 1.030 nan 8.190 nan 0.000 0.438 54 S N 4.445 120.197 115.700 0.087 0.000 2.819 54 S HA 0.881 5.352 4.470 0.001 0.000 0.299 54 S C -0.461 174.135 174.600 -0.007 0.000 1.192 54 S CA -0.053 58.168 58.200 0.035 0.000 0.847 54 S CB 1.660 64.864 63.200 0.007 0.000 1.224 54 S HN 1.591 nan 8.310 nan 0.000 0.537 55 A N 0.639 123.408 122.820 -0.085 0.000 2.327 55 A HA 0.729 5.049 4.320 0.001 0.000 0.283 55 A C 1.155 178.597 177.584 -0.238 0.000 1.127 55 A CA 0.179 52.117 52.037 -0.165 0.000 0.810 55 A CB 0.364 19.188 19.000 -0.293 0.000 1.066 55 A HN 1.318 nan 8.150 nan 0.000 0.492 56 A N 1.166 123.794 122.820 -0.319 0.000 1.972 56 A HA -0.145 4.176 4.320 0.001 0.000 0.219 56 A C 1.737 179.060 177.584 -0.435 0.000 1.169 56 A CA 1.705 53.426 52.037 -0.526 0.000 0.635 56 A CB -0.952 17.342 19.000 -1.177 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.325 116.591 119.070 -0.258 0.000 2.559 57 H HA -0.004 4.553 4.556 0.001 0.000 0.273 57 H C 1.311 176.701 175.328 0.102 0.000 1.000 57 H CA 1.207 57.278 56.048 0.039 0.000 1.195 57 H CB -0.515 29.341 29.762 0.156 0.000 1.368 57 H HN 0.400 nan 8.280 nan 0.000 0.592 58 c N 0.993 119.452 118.600 -0.235 0.000 2.697 58 c HA 0.075 4.645 4.570 0.001 0.000 0.267 58 c C 0.908 175.085 174.090 0.145 0.000 1.278 58 c CA -0.681 55.641 56.329 -0.013 0.000 1.708 58 c CB -1.894 40.563 42.510 -0.088 0.000 1.860 58 c HN 0.595 nan 8.230 nan 0.000 0.589 59 Y N 3.961 124.262 120.300 0.001 0.000 2.702 59 Y HA 0.322 4.873 4.550 0.001 0.000 0.336 59 Y C 0.335 176.227 175.900 -0.013 0.000 1.235 59 Y CA 0.565 58.673 58.100 0.014 0.000 1.492 59 Y CB 0.133 38.586 38.460 -0.012 0.000 1.308 59 Y HN 0.524 nan 8.280 nan 0.000 0.589 60 K N 1.994 121.588 120.400 -1.344 0.000 2.703 60 K HA 0.471 4.791 4.320 0.001 0.000 0.285 60 K C -1.645 174.468 176.600 -0.811 0.000 1.014 60 K CA -0.679 54.920 56.287 -1.147 0.000 0.858 60 K CB 0.205 32.286 32.500 -0.699 0.000 1.467 60 K HN 0.530 nan 8.250 nan 0.000 0.383 61 S N -0.022 115.370 115.700 -0.513 0.000 2.632 61 S HA 0.599 5.069 4.470 0.001 0.000 0.267 61 S C 0.815 175.299 174.600 -0.194 0.000 1.276 61 S CA -0.120 57.941 58.200 -0.232 0.000 0.998 61 S CB 0.923 64.057 63.200 -0.110 0.000 0.953 61 S HN 1.603 nan 8.310 nan 0.000 0.547 62 G N 0.349 109.081 108.800 -0.114 0.000 2.272 62 G HA2 -0.227 3.733 3.960 0.001 0.000 0.280 62 G HA3 -0.227 3.733 3.960 0.001 0.000 0.280 62 G C -0.212 174.624 174.900 -0.107 0.000 1.067 62 G CA -0.213 44.825 45.100 -0.104 0.000 0.902 62 G HN 0.656 nan 8.290 nan 0.000 0.500 63 I N 0.102 120.631 120.570 -0.070 0.000 2.395 63 I HA 0.308 4.478 4.170 0.001 0.000 0.289 63 I C 0.620 176.719 176.117 -0.030 0.000 1.023 63 I CA -0.215 61.077 61.300 -0.013 0.000 1.350 63 I CB 1.564 39.593 38.000 0.048 0.000 1.409 63 I HN 0.301 nan 8.210 nan 0.000 0.507 64 Q N 6.173 125.944 119.800 -0.048 0.000 2.333 64 Q HA 0.439 4.779 4.340 0.001 0.000 0.268 64 Q C -1.552 174.397 176.000 -0.085 0.000 1.007 64 Q CA -0.699 55.061 55.803 -0.072 0.000 0.810 64 Q CB 2.110 30.778 28.738 -0.116 0.000 1.264 64 Q HN 0.472 nan 8.270 nan 0.000 0.452 65 V N 4.534 124.420 119.914 -0.047 0.000 2.546 65 V HA 0.395 4.516 4.120 0.001 0.000 0.284 65 V C -0.099 175.998 176.094 0.005 0.000 1.050 65 V CA -0.246 62.034 62.300 -0.034 0.000 0.981 65 V CB 1.275 33.095 31.823 -0.005 0.000 0.990 65 V HN 0.728 nan 8.190 nan 0.000 0.474 66 R N 4.367 124.862 120.500 -0.007 0.000 2.388 66 R HA 0.644 4.984 4.340 0.001 0.000 0.314 66 R C -1.246 175.130 176.300 0.128 0.000 0.959 66 R CA -0.498 55.657 56.100 0.092 0.000 0.851 66 R CB 1.268 31.500 30.300 -0.113 0.000 1.168 66 R HN 0.522 nan 8.270 nan 0.000 0.472 70 E N 0.377 120.682 120.200 0.175 0.000 2.266 70 E HA 0.400 4.751 4.350 0.001 0.000 0.277 70 E C -0.103 176.694 176.600 0.329 0.000 1.018 70 E CA -0.370 56.152 56.400 0.204 0.000 0.840 70 E CB 2.693 32.451 29.700 0.098 0.000 1.082 70 E HN 0.187 nan 8.360 nan 0.000 0.395 71 D N 0.886 121.447 120.400 0.269 0.000 3.054 71 D HA -0.061 4.580 4.640 0.001 0.000 0.209 71 D C -0.131 176.385 176.300 0.360 0.000 1.527 71 D CA -0.028 54.146 54.000 0.289 0.000 1.427 71 D CB 0.201 41.086 40.800 0.143 0.000 1.059 71 D HN 0.263 nan 8.370 nan 0.000 0.243 72 N N 1.239 120.050 118.700 0.186 0.000 2.401 72 N HA 0.089 4.829 4.740 0.001 0.000 0.255 72 N C 1.127 176.644 175.510 0.011 0.000 1.110 72 N CA -0.094 53.033 53.050 0.129 0.000 0.949 72 N CB 0.529 39.065 38.487 0.081 0.000 1.110 72 N HN 0.419 nan 8.380 nan 0.000 0.490 73 I N 0.152 120.629 120.570 -0.155 0.000 3.444 73 I HA 0.118 4.288 4.170 0.001 0.000 0.287 73 I C 0.437 176.450 176.117 -0.173 0.000 1.302 73 I CA 0.393 61.492 61.300 -0.335 0.000 1.368 73 I CB -0.093 37.434 38.000 -0.789 0.000 1.048 73 I HN 0.191 nan 8.210 nan 0.000 0.487 74 N N 0.679 119.334 118.700 -0.076 0.000 2.184 74 N HA 0.275 5.015 4.740 0.001 0.000 0.206 74 N C -0.531 174.980 175.510 0.002 0.000 1.151 74 N CA 0.261 53.291 53.050 -0.034 0.000 0.878 74 N CB 1.756 40.234 38.487 -0.015 0.000 1.014 74 N HN 0.164 nan 8.380 nan 0.000 0.512 75 V N 1.036 120.959 119.914 0.015 0.000 2.686 75 V HA 0.327 4.447 4.120 0.001 0.000 0.306 75 V C -0.035 176.088 176.094 0.049 0.000 1.065 75 V CA -0.907 61.413 62.300 0.033 0.000 0.894 75 V CB 2.623 34.465 31.823 0.031 0.000 1.004 75 V HN -0.304 nan 8.190 nan 0.000 0.424 76 V N 4.003 123.949 119.914 0.053 0.000 2.387 76 V HA 0.180 4.300 4.120 0.001 0.000 0.260 76 V C 0.955 177.060 176.094 0.019 0.000 1.054 76 V CA 0.284 62.613 62.300 0.047 0.000 0.967 76 V CB 0.759 32.604 31.823 0.036 0.000 1.036 76 V HN 1.030 nan 8.190 nan 0.000 0.481 77 E N 3.178 123.388 120.200 0.017 0.000 2.452 77 E HA 0.284 4.634 4.350 0.001 0.000 0.197 77 E C 1.663 178.258 176.600 -0.007 0.000 1.022 77 E CA 0.717 57.123 56.400 0.011 0.000 0.890 77 E CB 0.668 30.383 29.700 0.025 0.000 0.918 77 E HN 1.023 nan 8.360 nan 0.000 0.496 78 G N 0.875 109.657 108.800 -0.030 0.000 2.231 78 G HA2 -0.251 3.710 3.960 0.001 0.000 0.206 78 G HA3 -0.251 3.710 3.960 0.001 0.000 0.206 78 G C 0.633 175.500 174.900 -0.055 0.000 0.996 78 G CA 0.116 45.188 45.100 -0.046 0.000 0.645 78 G HN 0.280 nan 8.290 nan 0.000 0.498 79 N N 1.002 119.677 118.700 -0.043 0.000 2.184 79 N HA 0.198 4.938 4.740 0.001 0.000 0.206 79 N C 0.334 175.813 175.510 -0.051 0.000 1.151 79 N CA 0.080 53.108 53.050 -0.037 0.000 0.878 79 N CB 0.484 38.968 38.487 -0.006 0.000 1.014 79 N HN 0.630 nan 8.380 nan 0.000 0.512 80 E N 1.060 121.201 120.200 -0.098 0.000 2.349 80 E HA 0.162 4.512 4.350 0.001 0.000 0.265 80 E C -0.558 175.875 176.600 -0.279 0.000 1.064 80 E CA 0.052 56.377 56.400 -0.124 0.000 0.886 80 E CB 1.101 30.752 29.700 -0.082 0.000 1.036 80 E HN 0.120 nan 8.360 nan 0.000 0.413 81 Q N 1.427 121.141 119.800 -0.142 0.000 2.290 81 Q HA 0.329 4.669 4.340 0.001 0.000 0.269 81 Q C -1.486 174.586 176.000 0.120 0.000 1.016 81 Q CA -0.618 55.112 55.803 -0.122 0.000 0.754 81 Q CB 1.310 30.032 28.738 -0.027 0.000 1.247 81 Q HN 0.377 nan 8.270 nan 0.000 0.451 82 F N 3.752 123.685 119.950 -0.029 0.000 2.361 82 F HA 0.518 5.046 4.527 0.001 0.000 0.364 82 F C 0.037 175.815 175.800 -0.037 0.000 1.120 82 F CA -1.120 56.858 58.000 -0.037 0.000 1.102 82 F CB 0.476 39.451 39.000 -0.040 0.000 1.183 82 F HN 0.315 nan 8.300 nan 0.000 0.476 83 I N 1.866 122.522 120.570 0.144 0.000 2.466 83 I HA 0.271 4.441 4.170 0.001 0.000 0.289 83 I C 0.109 176.234 176.117 0.013 0.000 1.026 83 I CA -0.584 60.748 61.300 0.053 0.000 1.078 83 I CB 2.045 40.056 38.000 0.018 0.000 1.249 83 I HN 0.334 nan 8.210 nan 0.000 0.429 84 S N 3.711 119.409 115.700 -0.003 0.000 2.576 84 S HA 0.461 4.931 4.470 0.001 0.000 0.276 84 S C 0.250 174.823 174.600 -0.045 0.000 1.339 84 S CA -0.613 57.572 58.200 -0.025 0.000 1.039 84 S CB 1.088 64.274 63.200 -0.024 0.000 0.902 84 S HN 0.671 nan 8.310 nan 0.000 0.516 85 A N 1.938 124.730 122.820 -0.046 0.000 2.363 85 A HA 0.451 4.771 4.320 0.001 0.000 0.270 85 A C 1.189 178.734 177.584 -0.064 0.000 1.121 85 A CA -0.290 51.709 52.037 -0.063 0.000 0.800 85 A CB 0.294 19.274 19.000 -0.034 0.000 1.052 85 A HN 0.893 nan 8.150 nan 0.000 0.493 86 S N 1.335 116.974 115.700 -0.101 0.000 2.456 86 S HA 0.162 4.632 4.470 0.001 0.000 0.224 86 S C 0.520 175.087 174.600 -0.055 0.000 1.035 86 S CA 0.668 58.818 58.200 -0.083 0.000 0.940 86 S CB -0.291 62.840 63.200 -0.115 0.000 0.799 86 S HN 0.939 nan 8.310 nan 0.000 0.508 87 K N -0.251 120.108 120.400 -0.069 0.000 2.551 87 K HA 0.683 5.004 4.320 0.001 0.000 0.269 87 K C -1.702 174.929 176.600 0.052 0.000 0.949 87 K CA -0.674 55.615 56.287 0.003 0.000 0.849 87 K CB 1.681 34.189 32.500 0.013 0.000 1.411 87 K HN -0.066 nan 8.250 nan 0.000 0.432 88 S N 1.553 117.328 115.700 0.125 0.000 2.521 88 S HA 0.599 5.070 4.470 0.001 0.000 0.295 88 S C -0.922 173.780 174.600 0.171 0.000 1.098 88 S CA -0.797 57.514 58.200 0.185 0.000 0.999 88 S CB 0.733 64.098 63.200 0.276 0.000 1.034 88 S HN 0.518 nan 8.310 nan 0.000 0.483 89 I N 2.790 123.483 120.570 0.204 0.000 2.476 89 I HA 0.323 4.494 4.170 0.001 0.000 0.281 89 I C -0.674 175.585 176.117 0.236 0.000 1.040 89 I CA -0.730 60.687 61.300 0.195 0.000 1.094 89 I CB 1.641 39.770 38.000 0.216 0.000 1.219 89 I HN 0.250 nan 8.210 nan 0.000 0.450 90 V N 4.942 124.920 119.914 0.106 0.000 2.732 90 V HA 0.118 4.239 4.120 0.001 0.000 0.297 90 V C 0.709 176.865 176.094 0.104 0.000 1.060 90 V CA -0.431 61.900 62.300 0.052 0.000 1.038 90 V CB 1.069 32.834 31.823 -0.098 0.000 1.003 90 V HN 0.615 nan 8.190 nan 0.000 0.481 91 H N 7.402 126.396 119.070 -0.126 0.000 3.064 91 H HA 0.006 4.563 4.556 0.001 0.000 0.329 91 H C -1.406 173.825 175.328 -0.161 0.000 1.020 91 H CA -0.831 54.959 56.048 -0.431 0.000 1.402 91 H CB 1.554 30.921 29.762 -0.658 0.000 1.379 91 H HN 0.418 nan 8.280 nan 0.000 0.594 92 P HA -0.102 nan 4.420 nan 0.000 0.219 92 P C 0.613 177.910 177.300 -0.005 0.000 1.146 92 P CA 1.027 64.023 63.100 -0.174 0.000 0.808 92 P CB 0.382 31.948 31.700 -0.223 0.000 0.779 93 S N -2.053 113.756 115.700 0.183 0.000 2.575 93 S HA 0.092 4.562 4.470 0.001 0.000 0.237 93 S C 0.208 174.912 174.600 0.172 0.000 0.975 93 S CA -0.616 57.698 58.200 0.189 0.000 0.960 93 S CB -0.807 62.512 63.200 0.199 0.000 0.822 93 S HN 0.107 nan 8.310 nan 0.000 0.472 94 Y N 3.927 124.270 120.300 0.072 0.000 2.620 94 Y HA 0.212 4.762 4.550 0.001 0.000 0.330 94 Y C 0.123 176.017 175.900 -0.010 0.000 1.186 94 Y CA -0.383 57.718 58.100 0.000 0.000 1.467 94 Y CB 0.187 38.645 38.460 -0.003 0.000 1.262 94 Y HN 0.071 nan 8.280 nan 0.000 0.550 95 N N 3.869 122.175 118.700 -0.657 0.000 2.518 95 N HA 0.067 4.807 4.740 0.001 0.000 0.254 95 N C 0.360 175.322 175.510 -0.913 0.000 0.979 95 N CA 0.331 53.010 53.050 -0.618 0.000 0.930 95 N CB 1.397 39.707 38.487 -0.296 0.000 1.152 95 N HN 0.812 nan 8.380 nan 0.000 0.505 96 S N 3.281 118.443 115.700 -0.896 0.000 2.447 96 S HA -0.075 4.396 4.470 0.001 0.000 0.233 96 S C 1.249 175.678 174.600 -0.286 0.000 1.006 96 S CA 0.656 58.533 58.200 -0.537 0.000 0.957 96 S CB 0.037 63.118 63.200 -0.198 0.000 0.773 96 S HN 0.494 nan 8.310 nan 0.000 0.507 97 N N 2.009 120.548 118.700 -0.269 0.000 2.135 97 N HA -0.041 4.700 4.740 0.001 0.000 0.186 97 N C 1.991 177.346 175.510 -0.258 0.000 1.027 97 N CA 2.120 55.043 53.050 -0.212 0.000 0.849 97 N CB -0.774 37.613 38.487 -0.167 0.000 1.002 97 N HN 0.828 nan 8.380 nan 0.000 0.425 98 T N -1.857 112.534 114.554 -0.272 0.000 3.044 98 T HA 0.263 4.613 4.350 0.001 0.000 0.250 98 T C 1.001 175.497 174.700 -0.339 0.000 1.081 98 T CA -0.112 61.810 62.100 -0.296 0.000 1.040 98 T CB 0.236 68.986 68.868 -0.197 0.000 0.962 98 T HN 0.178 nan 8.240 nan 0.000 0.506 99 L N 0.114 121.172 121.223 -0.275 0.000 4.496 99 L HA -0.161 4.180 4.340 0.001 0.000 0.419 99 L C 0.075 176.969 176.870 0.040 0.000 1.139 99 L CA 0.126 54.907 54.840 -0.097 0.000 0.975 99 L CB -2.285 39.637 42.059 -0.229 0.000 2.099 99 L HN 0.427 nan 8.230 nan 0.000 0.818 100 N N 2.040 120.718 118.700 -0.037 0.000 2.513 100 N HA 0.117 4.857 4.740 0.001 0.000 0.268 100 N C 0.767 176.326 175.510 0.082 0.000 1.180 100 N CA 0.692 53.761 53.050 0.031 0.000 0.948 100 N CB 0.327 38.804 38.487 -0.017 0.000 1.083 100 N HN 0.233 nan 8.380 nan 0.000 0.455 101 N N 1.047 119.796 118.700 0.082 0.000 2.758 101 N HA -0.221 4.519 4.740 0.001 0.000 0.248 101 N C -1.278 174.210 175.510 -0.037 0.000 1.076 101 N CA 0.460 53.464 53.050 -0.076 0.000 0.696 101 N CB -1.104 37.253 38.487 -0.217 0.000 0.979 101 N HN 0.655 nan 8.380 nan 0.000 0.550 102 D N 1.354 121.797 120.400 0.070 0.000 2.545 102 D HA 0.392 5.032 4.640 0.001 0.000 0.227 102 D C 0.096 176.317 176.300 -0.133 0.000 1.150 102 D CA 0.138 54.176 54.000 0.064 0.000 1.046 102 D CB -0.259 40.688 40.800 0.245 0.000 1.098 102 D HN 0.512 nan 8.370 nan 0.000 0.502 103 I N 2.076 122.482 120.570 -0.274 0.000 2.827 103 I HA 0.441 4.612 4.170 0.001 0.000 0.298 103 I C -1.588 174.476 176.117 -0.088 0.000 1.235 103 I CA -0.917 60.254 61.300 -0.214 0.000 1.021 103 I CB 1.544 39.301 38.000 -0.406 0.000 1.259 103 I HN 0.204 nan 8.210 nan 0.000 0.427 104 M N 6.448 126.092 119.600 0.074 0.000 2.520 104 M HA 0.587 5.068 4.480 0.001 0.000 0.280 104 M C -2.347 174.106 176.300 0.255 0.000 1.232 104 M CA -0.753 54.671 55.300 0.206 0.000 0.892 104 M CB 2.334 34.986 32.600 0.087 0.000 1.728 104 M HN 0.451 nan 8.290 nan 0.000 0.475 105 L N 2.703 124.101 121.223 0.291 0.000 2.334 105 L HA 0.711 5.051 4.340 0.001 0.000 0.276 105 L C -1.122 175.947 176.870 0.333 0.000 1.014 105 L CA -0.752 54.249 54.840 0.268 0.000 0.815 105 L CB 2.172 44.293 42.059 0.103 0.000 1.268 105 L HN 0.693 nan 8.230 nan 0.000 0.428 106 I N 2.918 123.689 120.570 0.334 0.000 2.439 106 I HA 0.316 4.486 4.170 0.001 0.000 0.285 106 I C -0.381 175.716 176.117 -0.033 0.000 1.021 106 I CA -0.567 60.831 61.300 0.163 0.000 1.091 106 I CB 1.901 39.959 38.000 0.096 0.000 1.242 106 I HN 0.484 nan 8.210 nan 0.000 0.439 107 K N 5.838 126.014 120.400 -0.373 0.000 2.201 107 K HA 0.455 4.775 4.320 0.001 0.000 0.278 107 K C -0.943 175.376 176.600 -0.470 0.000 1.027 107 K CA -0.777 54.953 56.287 -0.928 0.000 0.909 107 K CB 1.012 32.710 32.500 -1.336 0.000 1.062 107 K HN 0.339 nan 8.250 nan 0.000 0.465 108 L N 4.799 125.764 121.223 -0.430 0.000 2.380 108 L HA 0.114 4.454 4.340 0.001 0.000 0.273 108 L C 1.536 178.282 176.870 -0.207 0.000 1.138 108 L CA 0.502 55.203 54.840 -0.231 0.000 0.832 108 L CB 0.889 42.850 42.059 -0.163 0.000 1.124 108 L HN 0.701 nan 8.230 nan 0.000 0.454 109 K N 0.962 121.284 120.400 -0.131 0.000 2.113 109 K HA -0.085 4.236 4.320 0.001 0.000 0.208 109 K C 0.327 176.874 176.600 -0.089 0.000 1.047 109 K CA 1.228 57.454 56.287 -0.101 0.000 0.928 109 K CB 0.101 32.563 32.500 -0.063 0.000 0.716 109 K HN 0.789 nan 8.250 nan 0.000 0.446 110 S N -1.148 114.505 115.700 -0.079 0.000 2.549 110 S HA 0.610 5.080 4.470 0.001 0.000 0.280 110 S C -0.670 173.893 174.600 -0.061 0.000 1.109 110 S CA -1.053 57.111 58.200 -0.061 0.000 0.905 110 S CB 2.180 65.358 63.200 -0.038 0.000 1.081 110 S HN 0.184 nan 8.310 nan 0.000 0.477 111 A N 1.677 124.467 122.820 -0.050 0.000 2.531 111 A HA 0.589 4.910 4.320 0.001 0.000 0.236 111 A C 0.836 178.408 177.584 -0.019 0.000 1.062 111 A CA 0.138 52.154 52.037 -0.035 0.000 0.760 111 A CB -0.672 18.318 19.000 -0.016 0.000 0.995 111 A HN 1.712 nan 8.150 nan 0.000 0.501 112 A N 2.070 124.885 122.820 -0.008 0.000 2.332 112 A HA 0.526 4.846 4.320 0.001 0.000 0.258 112 A C 0.741 178.330 177.584 0.008 0.000 1.087 112 A CA 0.090 52.130 52.037 0.004 0.000 0.802 112 A CB 0.258 19.270 19.000 0.020 0.000 1.042 112 A HN 1.122 nan 8.150 nan 0.000 0.489 113 S N 1.202 116.905 115.700 0.005 0.000 2.409 113 S HA 0.423 4.893 4.470 0.001 0.000 0.308 113 S C -0.187 174.422 174.600 0.014 0.000 1.080 113 S CA -0.435 57.768 58.200 0.005 0.000 1.081 113 S CB -0.963 62.233 63.200 -0.006 0.000 1.009 113 S HN 0.459 nan 8.310 nan 0.000 0.502 114 L N 6.023 127.259 121.223 0.021 0.000 2.367 114 L HA 0.384 4.724 4.340 0.001 0.000 0.275 114 L C 0.592 177.476 176.870 0.024 0.000 1.129 114 L CA -0.385 54.473 54.840 0.030 0.000 0.839 114 L CB 0.220 42.301 42.059 0.037 0.000 1.133 114 L HN 0.757 nan 8.230 nan 0.000 0.453 115 N N 0.166 118.882 118.700 0.026 0.000 3.585 115 N HA 0.252 4.993 4.740 0.001 0.000 0.298 115 N C 0.294 175.820 175.510 0.026 0.000 1.392 115 N CA -0.438 52.624 53.050 0.021 0.000 0.683 115 N CB 0.278 38.773 38.487 0.013 0.000 3.422 115 N HN 0.210 nan 8.380 nan 0.000 0.473 116 S N -0.677 115.036 115.700 0.021 0.000 2.412 116 S HA 0.133 4.603 4.470 0.001 0.000 0.223 116 S C 1.569 176.184 174.600 0.024 0.000 1.048 116 S CA 0.450 58.664 58.200 0.024 0.000 0.954 116 S CB -0.211 63.000 63.200 0.017 0.000 0.840 116 S HN 0.333 nan 8.310 nan 0.000 0.503 117 R N 0.933 121.445 120.500 0.019 0.000 2.240 117 R HA 0.197 4.537 4.340 0.001 0.000 0.203 117 R C -0.262 176.053 176.300 0.025 0.000 1.011 117 R CA 0.350 56.460 56.100 0.017 0.000 1.007 117 R CB 0.019 30.329 30.300 0.016 0.000 0.911 117 R HN 0.160 nan 8.270 nan 0.000 0.468 118 V N 0.691 120.625 119.914 0.033 0.000 2.357 118 V HA 0.717 4.837 4.120 0.001 0.000 0.281 118 V C -0.535 175.596 176.094 0.061 0.000 1.015 118 V CA -0.798 61.530 62.300 0.047 0.000 0.827 118 V CB 1.058 32.904 31.823 0.039 0.000 1.018 118 V HN 0.230 nan 8.190 nan 0.000 0.432 119 A N 3.530 126.403 122.820 0.088 0.000 2.527 119 A HA 0.984 5.305 4.320 0.001 0.000 0.293 119 A C -0.081 177.598 177.584 0.158 0.000 1.117 119 A CA -0.437 51.666 52.037 0.110 0.000 0.723 119 A CB 2.088 21.157 19.000 0.113 0.000 1.313 119 A HN 0.861 nan 8.150 nan 0.000 0.411 120 S N -0.210 115.569 115.700 0.132 0.000 2.651 120 S HA 0.726 5.196 4.470 0.001 0.000 0.291 120 S C -0.432 174.222 174.600 0.090 0.000 1.141 120 S CA -0.436 57.842 58.200 0.129 0.000 1.027 120 S CB 1.207 64.461 63.200 0.091 0.000 1.043 120 S HN 1.249 nan 8.310 nan 0.000 0.530 121 I N 1.349 121.927 120.570 0.015 0.000 2.412 121 I HA 0.480 4.650 4.170 0.001 0.000 0.296 121 I C -0.027 176.034 176.117 -0.093 0.000 0.987 121 I CA -0.092 61.112 61.300 -0.160 0.000 1.180 121 I CB 1.812 39.498 38.000 -0.524 0.000 1.340 121 I HN 0.775 nan 8.210 nan 0.000 0.455 122 S N 6.586 122.233 115.700 -0.089 0.000 2.572 122 S HA 0.417 4.888 4.470 0.001 0.000 0.279 122 S C -0.056 174.514 174.600 -0.050 0.000 1.341 122 S CA -0.471 57.698 58.200 -0.051 0.000 1.043 122 S CB 0.322 63.497 63.200 -0.042 0.000 0.887 122 S HN 0.483 nan 8.310 nan 0.000 0.516 123 L N 3.415 124.624 121.223 -0.024 0.000 2.418 123 L HA 0.364 4.705 4.340 0.001 0.000 0.265 123 L C -2.084 174.781 176.870 -0.009 0.000 1.143 123 L CA -2.179 52.657 54.840 -0.006 0.000 0.809 123 L CB 0.275 42.339 42.059 0.008 0.000 1.124 123 L HN 0.368 nan 8.230 nan 0.000 0.456 124 P HA 0.123 nan 4.420 nan 0.000 0.272 124 P C -0.587 176.710 177.300 -0.006 0.000 1.223 124 P CA -0.360 62.734 63.100 -0.009 0.000 0.784 124 P CB 0.646 32.342 31.700 -0.006 0.000 0.923 128 c N 2.024 120.593 118.600 -0.051 0.000 2.656 128 c HA 0.819 5.389 4.570 0.001 0.000 0.391 128 c C 1.483 175.511 174.090 -0.103 0.000 1.300 128 c CA 0.352 56.634 56.329 -0.079 0.000 2.302 128 c CB -0.122 42.341 42.510 -0.078 0.000 2.655 128 c HN 1.121 nan 8.230 nan 0.000 0.656 129 A N 2.196 124.920 122.820 -0.160 0.000 2.264 129 A HA 0.714 5.035 4.320 0.001 0.000 0.304 129 A C 0.318 177.796 177.584 -0.176 0.000 1.100 129 A CA -0.183 51.752 52.037 -0.170 0.000 0.839 129 A CB 0.422 19.289 19.000 -0.221 0.000 1.121 129 A HN 1.073 nan 8.150 nan 0.000 0.496 133 G N 0.331 109.098 108.800 -0.054 0.000 2.284 133 G HA2 -0.098 3.862 3.960 0.001 0.000 0.230 133 G HA3 -0.098 3.862 3.960 0.001 0.000 0.230 133 G C 0.590 175.460 174.900 -0.051 0.000 1.021 133 G CA 0.610 45.682 45.100 -0.046 0.000 0.619 133 G HN 1.793 nan 8.290 nan 0.000 0.510 134 T N 3.641 118.155 114.554 -0.067 0.000 2.902 134 T HA 0.422 4.772 4.350 0.001 0.000 0.301 134 T C 0.307 174.970 174.700 -0.062 0.000 1.012 134 T CA 0.283 62.343 62.100 -0.067 0.000 1.151 134 T CB 1.110 69.922 68.868 -0.093 0.000 0.946 134 T HN 0.327 nan 8.240 nan 0.000 0.542 135 Q N 1.678 121.454 119.800 -0.039 0.000 2.259 135 Q HA 0.417 4.758 4.340 0.001 0.000 0.249 135 Q C -0.372 175.614 176.000 -0.023 0.000 0.914 135 Q CA -0.197 55.593 55.803 -0.022 0.000 0.904 135 Q CB 1.226 29.968 28.738 0.006 0.000 1.213 135 Q HN 0.738 nan 8.270 nan 0.000 0.428 136 c N 1.477 120.065 118.600 -0.019 0.000 3.044 136 c HA 0.656 5.226 4.570 0.001 0.000 0.315 136 c C -0.594 173.501 174.090 0.009 0.000 1.320 136 c CA -0.900 55.418 56.329 -0.018 0.000 1.582 136 c CB 1.424 43.906 42.510 -0.047 0.000 2.039 136 c HN 0.787 nan 8.230 nan 0.000 0.466 137 L N 2.047 123.281 121.223 0.019 0.000 2.305 137 L HA 0.725 5.065 4.340 0.001 0.000 0.284 137 L C -0.893 175.984 176.870 0.012 0.000 1.013 137 L CA -0.029 54.835 54.840 0.040 0.000 0.819 137 L CB 0.363 42.471 42.059 0.082 0.000 1.227 137 L HN 0.586 nan 8.230 nan 0.000 0.417 138 I N 4.374 124.931 120.570 -0.021 0.000 2.377 138 I HA 0.623 4.793 4.170 0.001 0.000 0.293 138 I C -0.190 175.887 176.117 -0.066 0.000 0.987 138 I CA -0.351 60.928 61.300 -0.036 0.000 1.185 138 I CB 1.796 39.770 38.000 -0.044 0.000 1.341 138 I HN 0.744 nan 8.210 nan 0.000 0.455 139 S N 3.360 119.017 115.700 -0.070 0.000 2.588 139 S HA 1.010 5.481 4.470 0.001 0.000 0.275 139 S C -0.457 174.028 174.600 -0.191 0.000 1.130 139 S CA -0.778 57.311 58.200 -0.185 0.000 0.855 139 S CB 2.524 65.575 63.200 -0.250 0.000 1.116 139 S HN 1.105 nan 8.310 nan 0.000 0.472 140 G N -0.370 108.225 108.800 -0.343 0.000 2.313 140 G HA2 0.389 4.350 3.960 0.001 0.000 0.296 140 G HA3 0.389 4.350 3.960 0.001 0.000 0.296 140 G C -1.529 173.141 174.900 -0.383 0.000 1.356 140 G CA -0.807 44.117 45.100 -0.293 0.000 0.833 140 G HN 0.636 nan 8.290 nan 0.000 0.552 141 W N 1.248 122.516 121.300 -0.053 0.000 3.067 141 W HA 0.406 5.066 4.660 0.000 0.000 0.417 141 W C 1.025 177.578 176.519 0.056 0.000 1.029 141 W CA -0.134 57.143 57.345 -0.113 0.000 1.992 141 W CB 0.893 30.097 29.460 -0.427 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.097 110.053 108.800 0.260 0.000 2.621 142 G HA2 -0.058 3.902 3.960 0.001 0.000 0.271 142 G HA3 -0.058 3.902 3.960 0.001 0.000 0.271 142 G C 0.150 175.050 174.900 -0.001 0.000 1.236 142 G CA -0.418 44.842 45.100 0.266 0.000 0.958 142 G HN -0.079 nan 8.290 nan 0.000 0.512 143 N N -0.689 117.844 118.700 -0.277 0.000 2.294 143 N HA -0.044 4.697 4.740 0.001 0.000 0.248 143 N C 1.485 176.845 175.510 -0.249 0.000 1.242 143 N CA 0.899 53.585 53.050 -0.607 0.000 0.848 143 N CB 0.888 39.069 38.487 -0.510 0.000 1.084 143 N HN 0.513 nan 8.380 nan 0.000 0.457 144 T N -0.951 113.470 114.554 -0.221 0.000 3.054 144 T HA 0.235 4.585 4.350 0.001 0.000 0.255 144 T C 0.141 174.793 174.700 -0.080 0.000 1.035 144 T CA -0.048 61.987 62.100 -0.108 0.000 0.941 144 T CB 0.286 69.109 68.868 -0.075 0.000 1.026 144 T HN 0.220 nan 8.240 nan 0.000 0.533 145 K N 1.697 122.037 120.400 -0.099 0.000 2.259 145 K HA 0.478 4.798 4.320 0.001 0.000 0.252 145 K C 0.723 177.299 176.600 -0.040 0.000 0.936 145 K CA -0.306 55.947 56.287 -0.057 0.000 0.810 145 K CB 1.980 34.449 32.500 -0.051 0.000 1.143 145 K HN 0.155 nan 8.250 nan 0.000 0.427 146 S N -0.184 115.506 115.700 -0.017 0.000 2.503 146 S HA -0.012 4.458 4.470 0.001 0.000 0.217 146 S C 0.474 175.077 174.600 0.005 0.000 0.999 146 S CA 0.207 58.407 58.200 -0.001 0.000 0.914 146 S CB 0.098 63.303 63.200 0.008 0.000 0.782 146 S HN 0.455 nan 8.310 nan 0.000 0.520 147 S N 0.169 115.870 115.700 0.002 0.000 2.617 147 S HA 0.739 5.209 4.470 0.001 0.000 0.237 147 S C 0.267 174.871 174.600 0.007 0.000 1.142 147 S CA -0.367 57.837 58.200 0.008 0.000 1.167 147 S CB 0.477 63.682 63.200 0.008 0.000 1.068 147 S HN 0.893 nan 8.310 nan 0.000 0.470 148 G N 0.462 109.265 108.800 0.004 0.000 2.360 148 G HA2 0.496 4.456 3.960 0.001 0.000 0.276 148 G HA3 0.496 4.456 3.960 0.001 0.000 0.276 148 G C -1.583 173.316 174.900 -0.001 0.000 1.256 148 G CA 0.006 45.111 45.100 0.008 0.000 0.890 148 G HN 0.417 nan 8.290 nan 0.000 0.486 149 T N -1.169 113.389 114.554 0.007 0.000 2.991 149 T HA 0.659 5.010 4.350 0.001 0.000 0.303 149 T C -1.387 173.312 174.700 -0.003 0.000 1.015 149 T CA 0.404 62.501 62.100 -0.006 0.000 1.007 149 T CB 1.308 70.250 68.868 0.123 0.000 1.034 149 T HN 1.704 nan 8.240 nan 0.000 0.446 150 S N 4.356 119.981 115.700 -0.126 0.000 2.614 150 S HA 0.471 4.941 4.470 0.001 0.000 0.259 150 S C -1.764 172.745 174.600 -0.152 0.000 1.118 150 S CA -0.552 57.624 58.200 -0.041 0.000 1.065 150 S CB 0.210 63.395 63.200 -0.025 0.000 1.121 150 S HN 0.633 nan 8.310 nan 0.000 0.458 151 Y N 4.809 125.144 120.300 0.058 0.000 2.336 151 Y HA 0.460 5.010 4.550 0.001 0.000 0.335 151 Y C -1.568 174.377 175.900 0.074 0.000 1.046 151 Y CA -1.514 56.631 58.100 0.076 0.000 1.198 151 Y CB 0.722 39.235 38.460 0.089 0.000 1.182 151 Y HN 0.475 nan 8.280 nan 0.000 0.502 152 P HA 0.156 nan 4.420 nan 0.000 0.281 152 P C -0.472 176.962 177.300 0.222 0.000 1.249 152 P CA -0.312 62.881 63.100 0.155 0.000 0.810 152 P CB 1.704 33.462 31.700 0.097 0.000 1.008 153 D N -0.169 120.337 120.400 0.177 0.000 2.355 153 D HA 0.068 4.708 4.640 0.001 0.000 0.206 153 D C 0.491 176.953 176.300 0.271 0.000 1.010 153 D CA 0.588 54.683 54.000 0.158 0.000 0.875 153 D CB 0.556 41.409 40.800 0.088 0.000 0.966 153 D HN 0.075 nan 8.370 nan 0.000 0.512 154 V N 1.722 121.787 119.914 0.253 0.000 2.713 154 V HA 0.184 4.304 4.120 0.001 0.000 0.307 154 V C 0.410 176.559 176.094 0.091 0.000 1.052 154 V CA -0.838 61.600 62.300 0.231 0.000 0.967 154 V CB 2.698 34.580 31.823 0.099 0.000 1.019 154 V HN 0.063 nan 8.190 nan 0.000 0.459 155 L N 4.554 125.713 121.223 -0.106 0.000 2.513 155 L HA 0.213 4.553 4.340 0.001 0.000 0.272 155 L C -0.001 176.606 176.870 -0.438 0.000 1.187 155 L CA 0.135 54.563 54.840 -0.688 0.000 0.895 155 L CB 0.439 42.093 42.059 -0.675 0.000 1.147 155 L HN 0.594 nan 8.230 nan 0.000 0.483 156 K N 3.594 123.708 120.400 -0.477 0.000 2.164 156 K HA 0.445 4.765 4.320 0.001 0.000 0.258 156 K C -0.840 175.497 176.600 -0.439 0.000 0.951 156 K CA -0.402 55.667 56.287 -0.363 0.000 0.844 156 K CB 1.914 34.269 32.500 -0.242 0.000 1.099 156 K HN 0.566 nan 8.250 nan 0.000 0.435 157 c N 1.820 120.051 118.600 -0.616 0.000 2.667 157 c HA 0.738 5.309 4.570 0.001 0.000 0.323 157 c C -0.940 172.763 174.090 -0.646 0.000 1.214 157 c CA -0.806 55.100 56.329 -0.706 0.000 1.721 157 c CB 1.372 43.280 42.510 -1.003 0.000 2.275 157 c HN 0.774 nan 8.230 nan 0.000 0.491 158 L N 2.302 123.361 121.223 -0.274 0.000 2.588 158 L HA 0.478 4.818 4.340 0.001 0.000 0.263 158 L C -1.201 175.735 176.870 0.109 0.000 0.935 158 L CA -0.191 54.647 54.840 -0.003 0.000 0.891 158 L CB 1.161 43.233 42.059 0.022 0.000 1.318 158 L HN 0.498 nan 8.230 nan 0.000 0.409 159 K N 3.712 124.245 120.400 0.222 0.000 2.248 159 K HA 0.852 5.173 4.320 0.001 0.000 0.281 159 K C -0.931 175.796 176.600 0.211 0.000 1.054 159 K CA -0.174 56.224 56.287 0.184 0.000 0.903 159 K CB 1.589 34.202 32.500 0.188 0.000 1.077 159 K HN 0.793 nan 8.250 nan 0.000 0.474 160 A N 5.408 128.288 122.820 0.099 0.000 2.486 160 A HA 0.613 4.933 4.320 0.001 0.000 0.300 160 A C -2.736 174.786 177.584 -0.104 0.000 1.048 160 A CA -1.437 50.593 52.037 -0.011 0.000 0.696 160 A CB 1.774 20.762 19.000 -0.019 0.000 1.278 160 A HN 0.363 nan 8.150 nan 0.000 0.405 161 P HA 0.499 nan 4.420 nan 0.000 0.282 161 P C -0.560 176.674 177.300 -0.109 0.000 1.259 161 P CA -0.372 62.646 63.100 -0.138 0.000 0.826 161 P CB 0.843 32.459 31.700 -0.142 0.000 1.064 162 I N 1.568 122.098 120.570 -0.066 0.000 2.496 162 I HA 0.139 4.309 4.170 0.001 0.000 0.285 162 I C 0.772 176.884 176.117 -0.008 0.000 1.080 162 I CA -0.415 60.880 61.300 -0.010 0.000 1.404 162 I CB 0.173 38.097 38.000 -0.125 0.000 1.403 162 I HN 0.111 nan 8.210 nan 0.000 0.539 163 L N 5.123 126.377 121.223 0.052 0.000 2.399 163 L HA 0.298 4.638 4.340 0.001 0.000 0.265 163 L C 0.724 177.619 176.870 0.042 0.000 1.089 163 L CA -0.597 54.261 54.840 0.029 0.000 0.802 163 L CB 1.295 43.376 42.059 0.037 0.000 1.180 163 L HN 0.680 nan 8.230 nan 0.000 0.454 164 S N -0.634 115.079 115.700 0.023 0.000 2.563 164 S HA -0.027 4.443 4.470 0.001 0.000 0.284 164 S C 0.625 175.253 174.600 0.046 0.000 1.331 164 S CA -0.583 57.632 58.200 0.024 0.000 1.047 164 S CB 0.703 63.911 63.200 0.015 0.000 0.859 164 S HN 0.621 nan 8.310 nan 0.000 0.514 165 D N 1.713 122.142 120.400 0.048 0.000 2.178 165 D HA -0.124 4.516 4.640 0.001 0.000 0.201 165 D C 2.167 178.503 176.300 0.059 0.000 0.980 165 D CA 1.673 55.712 54.000 0.066 0.000 0.842 165 D CB -0.339 40.496 40.800 0.058 0.000 0.948 165 D HN 0.728 nan 8.370 nan 0.000 0.472 166 S N 0.874 116.599 115.700 0.041 0.000 2.356 166 S HA -0.176 4.295 4.470 0.001 0.000 0.223 166 S C 2.186 176.807 174.600 0.035 0.000 1.032 166 S CA 2.226 60.447 58.200 0.035 0.000 1.005 166 S CB -0.266 62.948 63.200 0.023 0.000 0.867 166 S HN 0.257 nan 8.310 nan 0.000 0.449 167 S N 0.098 115.816 115.700 0.031 0.000 2.402 167 S HA -0.100 4.370 4.470 0.001 0.000 0.229 167 S C 2.231 176.851 174.600 0.033 0.000 1.021 167 S CA 0.902 59.115 58.200 0.022 0.000 0.974 167 S CB -1.428 61.781 63.200 0.016 0.000 0.800 167 S HN 0.728 nan 8.310 nan 0.000 0.484 168 c N 1.908 120.547 118.600 0.066 0.000 2.462 168 c HA 0.114 4.684 4.570 0.001 0.000 0.278 168 c C 2.722 176.899 174.090 0.145 0.000 1.253 168 c CA 1.226 57.622 56.329 0.112 0.000 1.713 168 c CB -1.180 41.402 42.510 0.120 0.000 2.049 168 c HN 0.655 nan 8.230 nan 0.000 0.477 169 K N 0.500 120.970 120.400 0.116 0.000 2.147 169 K HA -0.088 4.232 4.320 0.001 0.000 0.205 169 K C 2.304 178.958 176.600 0.090 0.000 1.049 169 K CA 1.628 57.989 56.287 0.123 0.000 0.936 169 K CB -0.135 32.420 32.500 0.092 0.000 0.722 169 K HN 0.443 nan 8.250 nan 0.000 0.446 170 S N 0.442 116.170 115.700 0.046 0.000 2.368 170 S HA -0.132 4.339 4.470 0.001 0.000 0.224 170 S C 2.032 176.609 174.600 -0.037 0.000 1.029 170 S CA 1.210 59.415 58.200 0.010 0.000 0.988 170 S CB -0.174 63.024 63.200 -0.002 0.000 0.838 170 S HN 0.453 nan 8.310 nan 0.000 0.462 171 A N 0.048 122.812 122.820 -0.093 0.000 1.933 171 A HA -0.014 4.306 4.320 0.001 0.000 0.218 171 A C 0.443 177.746 177.584 -0.469 0.000 1.175 171 A CA 1.125 52.970 52.037 -0.321 0.000 0.628 171 A CB -0.371 18.369 19.000 -0.434 0.000 0.814 171 A HN 0.567 nan 8.150 nan 0.000 0.444 172 Y N 0.058 120.395 120.300 0.061 0.000 2.562 172 Y HA 0.304 4.854 4.550 0.001 0.000 0.363 172 Y C -2.548 173.417 175.900 0.108 0.000 0.991 172 Y CA -3.310 54.862 58.100 0.121 0.000 1.121 172 Y CB 0.364 38.956 38.460 0.220 0.000 1.159 172 Y HN 0.135 nan 8.280 nan 0.000 0.651 173 P HA 0.014 nan 4.420 nan 0.000 0.262 173 P C 1.056 178.426 177.300 0.117 0.000 1.182 173 P CA 1.381 64.549 63.100 0.114 0.000 0.761 173 P CB 0.980 32.718 31.700 0.064 0.000 0.795 174 G N 3.061 111.919 108.800 0.097 0.000 2.168 174 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 174 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 174 G C 0.658 175.604 174.900 0.077 0.000 0.997 174 G CA 0.419 45.562 45.100 0.072 0.000 0.708 174 G HN 0.611 nan 8.290 nan 0.000 0.520 175 Q N -1.269 118.614 119.800 0.138 0.000 2.245 175 Q HA 0.304 4.645 4.340 0.001 0.000 0.250 175 Q C 0.733 176.854 176.000 0.203 0.000 0.830 175 Q CA -0.192 55.693 55.803 0.137 0.000 0.950 175 Q CB 0.991 29.853 28.738 0.207 0.000 1.124 175 Q HN 0.503 nan 8.270 nan 0.000 0.502 176 I N 2.470 123.170 120.570 0.216 0.000 2.365 176 I HA 0.171 4.341 4.170 0.001 0.000 0.291 176 I C 0.814 177.011 176.117 0.132 0.000 1.004 176 I CA 0.158 61.578 61.300 0.199 0.000 1.311 176 I CB 0.897 39.003 38.000 0.177 0.000 1.401 176 I HN 0.048 nan 8.210 nan 0.000 0.491 177 T N 0.832 115.462 114.554 0.127 0.000 2.938 177 T HA 0.302 4.652 4.350 0.001 0.000 0.285 177 T C 1.057 175.812 174.700 0.091 0.000 1.028 177 T CA -0.257 61.897 62.100 0.090 0.000 1.005 177 T CB 1.418 70.331 68.868 0.075 0.000 1.157 177 T HN 0.562 nan 8.240 nan 0.000 0.550 178 S N 0.244 115.982 115.700 0.064 0.000 2.547 178 S HA -0.051 4.419 4.470 0.001 0.000 0.235 178 S C 1.010 175.649 174.600 0.066 0.000 0.980 178 S CA 0.207 58.439 58.200 0.055 0.000 0.941 178 S CB -0.655 62.557 63.200 0.021 0.000 0.763 178 S HN 0.692 nan 8.310 nan 0.000 0.532 179 N N 0.966 119.720 118.700 0.089 0.000 2.270 179 N HA 0.342 5.082 4.740 0.001 0.000 0.198 179 N C -0.233 175.402 175.510 0.208 0.000 1.117 179 N CA 0.304 53.435 53.050 0.136 0.000 0.845 179 N CB 0.199 38.780 38.487 0.157 0.000 0.980 179 N HN 0.568 nan 8.380 nan 0.000 0.486 180 M N 0.071 119.782 119.600 0.186 0.000 2.619 180 M HA 0.509 4.990 4.480 0.001 0.000 0.297 180 M C -1.145 175.290 176.300 0.226 0.000 1.229 180 M CA -1.109 54.286 55.300 0.159 0.000 0.860 180 M CB 2.637 35.305 32.600 0.113 0.000 1.741 180 M HN -0.059 nan 8.290 nan 0.000 0.462 181 F N -1.170 118.819 119.950 0.065 0.000 2.631 181 F HA 0.824 5.351 4.527 0.001 0.000 0.308 181 F C -1.643 174.202 175.800 0.074 0.000 1.097 181 F CA -1.101 56.935 58.000 0.060 0.000 0.952 181 F CB 0.933 39.970 39.000 0.063 0.000 1.307 181 F HN 0.560 nan 8.300 nan 0.000 0.450 182 c N 2.443 121.189 118.600 0.243 0.000 2.366 182 c HA 0.931 5.501 4.570 0.001 0.000 0.345 182 c C 0.077 174.351 174.090 0.307 0.000 1.209 182 c CA -0.065 56.350 56.329 0.143 0.000 2.050 182 c CB 0.649 43.218 42.510 0.098 0.000 2.359 182 c HN 1.048 nan 8.230 nan 0.000 0.527 183 A N 2.347 125.332 122.820 0.275 0.000 2.530 183 A HA 0.627 4.947 4.320 0.001 0.000 0.279 183 A C -1.445 176.195 177.584 0.093 0.000 1.109 183 A CA -0.379 51.760 52.037 0.170 0.000 0.763 183 A CB 0.242 19.291 19.000 0.081 0.000 1.257 183 A HN 0.778 nan 8.150 nan 0.000 0.424 184 Y N 2.801 123.134 120.300 0.054 0.000 2.365 184 Y HA 0.283 4.834 4.550 0.001 0.000 0.340 184 Y C 1.358 177.274 175.900 0.027 0.000 1.016 184 Y CA -0.510 57.612 58.100 0.037 0.000 1.196 184 Y CB 0.996 39.474 38.460 0.031 0.000 1.167 184 Y HN 0.638 nan 8.280 nan 0.000 0.509 185 L N 1.949 123.242 121.223 0.117 0.000 2.353 185 L HA -0.165 4.176 4.340 0.001 0.000 0.220 185 L C 1.058 177.970 176.870 0.070 0.000 1.133 185 L CA 1.153 56.033 54.840 0.066 0.000 0.798 185 L CB -0.200 41.879 42.059 0.033 0.000 0.922 185 L HN 0.703 nan 8.230 nan 0.000 0.445 186 E N 0.155 120.419 120.200 0.106 0.000 2.481 186 E HA 0.174 4.524 4.350 0.001 0.000 0.195 186 E C 0.888 177.524 176.600 0.060 0.000 1.047 186 E CA 0.490 56.932 56.400 0.070 0.000 0.867 186 E CB -0.000 29.738 29.700 0.064 0.000 0.858 186 E HN 0.329 nan 8.360 nan 0.000 0.513 187 G N 1.880 110.736 108.800 0.092 0.000 3.445 187 G HA2 -0.259 3.702 3.960 0.001 0.000 0.680 187 G HA3 -0.259 3.702 3.960 0.001 0.000 0.680 187 G C -0.819 174.109 174.900 0.048 0.000 0.972 187 G CA -0.362 44.781 45.100 0.073 0.000 0.798 187 G HN 0.161 nan 8.290 nan 0.000 0.461 188 K N 0.432 120.862 120.400 0.050 0.000 7.247 188 K HA 0.010 4.331 4.320 0.001 0.000 0.645 188 K C -0.144 176.564 176.600 0.179 0.000 2.569 188 K CA 1.759 58.103 56.287 0.094 0.000 1.924 188 K CB -0.037 32.495 32.500 0.053 0.000 1.930 188 K HN 1.204 nan 8.250 nan 0.000 0.292 189 D N -0.387 120.092 120.400 0.132 0.000 2.808 189 D HA 0.266 4.906 4.640 0.001 0.000 0.294 189 D C -1.169 175.194 176.300 0.104 0.000 1.278 189 D CA 0.206 54.288 54.000 0.136 0.000 0.756 189 D CB 0.867 41.731 40.800 0.107 0.000 1.271 189 D HN 0.344 nan 8.370 nan 0.000 0.425 190 S N -0.508 115.266 115.700 0.123 0.000 2.707 190 S HA 0.818 5.288 4.470 0.001 0.000 0.276 190 S C 0.007 174.645 174.600 0.064 0.000 1.179 190 S CA -0.477 57.785 58.200 0.104 0.000 0.992 190 S CB 1.553 64.854 63.200 0.169 0.000 1.030 190 S HN 0.756 nan 8.310 nan 0.000 0.554 191 c N -0.637 118.004 118.600 0.068 0.000 3.293 191 c HA 0.522 5.092 4.570 0.001 0.000 0.362 191 c C -1.366 172.794 174.090 0.118 0.000 1.539 191 c CA -0.507 55.860 56.329 0.064 0.000 1.201 191 c CB 0.983 43.505 42.510 0.019 0.000 1.770 191 c HN 0.993 nan 8.230 nan 0.000 0.440 192 Q N 0.742 120.626 119.800 0.140 0.000 2.262 192 Q HA 0.412 4.752 4.340 0.001 0.000 0.298 192 Q C 0.929 177.142 176.000 0.354 0.000 1.083 192 Q CA 2.153 58.096 55.803 0.233 0.000 0.962 192 Q CB 0.157 29.049 28.738 0.256 0.000 1.104 192 Q HN 1.437 nan 8.270 nan 0.000 0.376 193 G N 2.725 111.737 108.800 0.353 0.000 2.278 193 G HA2 -0.198 3.763 3.960 0.001 0.000 0.210 193 G HA3 -0.198 3.763 3.960 0.001 0.000 0.210 193 G C 0.493 175.647 174.900 0.423 0.000 1.000 193 G CA 0.054 45.426 45.100 0.453 0.000 0.635 193 G HN 0.609 nan 8.290 nan 0.000 0.495 194 D N 1.318 121.893 120.400 0.291 0.000 2.349 194 D HA 0.195 4.835 4.640 0.001 0.000 0.215 194 D C 1.279 177.701 176.300 0.204 0.000 1.016 194 D CA 0.755 54.894 54.000 0.231 0.000 0.870 194 D CB 0.215 41.111 40.800 0.159 0.000 0.917 194 D HN 0.412 nan 8.370 nan 0.000 0.524 195 S N -0.476 115.352 115.700 0.213 0.000 2.558 195 S HA 0.342 4.812 4.470 0.001 0.000 0.288 195 S C 1.590 176.235 174.600 0.074 0.000 1.318 195 S CA 0.442 58.758 58.200 0.193 0.000 1.056 195 S CB 1.234 64.664 63.200 0.383 0.000 0.853 195 S HN 0.418 nan 8.310 nan 0.000 0.505 196 G N 1.656 110.487 108.800 0.051 0.000 2.225 196 G HA2 -0.186 3.774 3.960 0.001 0.000 0.254 196 G HA3 -0.186 3.774 3.960 0.001 0.000 0.254 196 G C 0.467 175.411 174.900 0.073 0.000 0.988 196 G CA -0.083 45.018 45.100 0.002 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.527 197 G N 0.939 109.808 108.800 0.115 0.000 2.667 197 G HA2 0.528 4.488 3.960 0.001 0.000 0.250 197 G HA3 0.528 4.488 3.960 0.001 0.000 0.250 197 G C -1.677 173.307 174.900 0.141 0.000 1.212 197 G CA 0.028 45.207 45.100 0.132 0.000 0.874 197 G HN 0.402 nan 8.290 nan 0.000 0.561 198 P HA 0.381 nan 4.420 nan 0.000 0.279 198 P C -0.844 176.515 177.300 0.098 0.000 1.252 198 P CA -0.518 62.673 63.100 0.153 0.000 0.811 198 P CB 1.862 33.725 31.700 0.272 0.000 1.035 199 V N 2.441 122.391 119.914 0.059 0.000 2.445 199 V HA 0.172 4.292 4.120 0.001 0.000 0.283 199 V C -0.048 176.051 176.094 0.008 0.000 1.014 199 V CA -0.620 61.672 62.300 -0.014 0.000 0.852 199 V CB 1.806 33.577 31.823 -0.088 0.000 1.021 199 V HN 0.245 nan 8.190 nan 0.000 0.435 200 V N 3.826 123.738 119.914 -0.002 0.000 2.398 200 V HA 0.456 4.576 4.120 0.001 0.000 0.286 200 V C -0.102 175.972 176.094 -0.034 0.000 1.026 200 V CA -0.294 61.978 62.300 -0.046 0.000 0.868 200 V CB 1.575 33.343 31.823 -0.092 0.000 0.982 200 V HN 0.955 nan 8.190 nan 0.000 0.443 201 c N 2.841 121.409 118.600 -0.053 0.000 2.340 201 c HA 0.545 5.115 4.570 0.001 0.000 0.323 201 c C 0.891 174.950 174.090 -0.053 0.000 1.260 201 c CA -0.839 55.457 56.329 -0.054 0.000 1.464 201 c CB 0.382 42.841 42.510 -0.085 0.000 2.156 201 c HN 1.003 nan 8.230 nan 0.000 0.476 202 S N 1.518 117.196 115.700 -0.036 0.000 3.631 202 S HA -0.105 4.366 4.470 0.001 0.000 0.366 202 S C 1.226 175.804 174.600 -0.036 0.000 0.993 202 S CA 1.494 59.675 58.200 -0.031 0.000 1.167 202 S CB -1.465 61.713 63.200 -0.037 0.000 0.909 202 S HN 2.421 nan 8.310 nan 0.000 0.478 203 G N -0.659 108.117 108.800 -0.039 0.000 2.166 203 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 203 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 203 G C -0.043 174.804 174.900 -0.089 0.000 0.986 203 G CA 1.244 46.311 45.100 -0.055 0.000 0.683 203 G HN 0.719 nan 8.290 nan 0.000 0.527 210 Q N 1.876 121.694 119.800 0.030 0.000 2.376 210 Q HA 0.476 4.816 4.340 0.001 0.000 0.206 210 Q C 0.658 176.815 176.000 0.262 0.000 0.921 210 Q CA 0.843 56.682 55.803 0.061 0.000 0.911 210 Q CB 1.606 30.297 28.738 -0.078 0.000 1.032 210 Q HN 0.738 nan 8.270 nan 0.000 0.510 211 G N 0.094 109.069 108.800 0.291 0.000 2.694 211 G HA2 0.692 4.653 3.960 0.001 0.000 0.290 211 G HA3 0.692 4.653 3.960 0.001 0.000 0.290 211 G C -1.344 173.683 174.900 0.211 0.000 1.386 211 G CA -0.578 44.750 45.100 0.380 0.000 0.872 211 G HN 0.025 nan 8.290 nan 0.000 0.475 212 I N 0.564 121.262 120.570 0.213 0.000 2.534 212 I HA 0.231 4.402 4.170 0.001 0.000 0.288 212 I C -0.118 176.152 176.117 0.255 0.000 1.077 212 I CA -1.062 60.352 61.300 0.189 0.000 1.051 212 I CB 2.434 40.510 38.000 0.128 0.000 1.234 212 I HN 0.160 nan 8.210 nan 0.000 0.425 213 V N 4.974 125.059 119.914 0.285 0.000 2.475 213 V HA -0.058 4.062 4.120 0.001 0.000 0.292 213 V C 0.913 177.079 176.094 0.119 0.000 1.003 213 V CA 0.820 63.258 62.300 0.230 0.000 1.120 213 V CB 0.599 32.555 31.823 0.221 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.287 120.949 115.700 -0.062 0.000 2.942 214 S HA 0.350 4.821 4.470 0.001 0.000 0.220 214 S C 0.122 174.803 174.600 0.135 0.000 0.945 214 S CA 0.150 58.431 58.200 0.135 0.000 0.851 214 S CB 0.470 63.744 63.200 0.124 0.000 0.820 214 S HN 0.887 nan 8.310 nan 0.000 0.624 215 W N -0.344 120.780 121.300 -0.294 0.000 2.874 215 W HA 0.628 5.288 4.660 0.001 0.000 0.403 215 W C -0.464 175.860 176.519 -0.325 0.000 1.144 215 W CA -0.415 56.760 57.345 -0.284 0.000 1.175 215 W CB 0.284 29.574 29.460 -0.283 0.000 1.483 215 W HN 0.632 nan 8.180 nan 0.000 0.591 216 G N 0.188 109.005 108.800 0.028 0.000 2.338 216 G HA2 0.401 4.361 3.960 0.001 0.000 0.295 216 G HA3 0.401 4.361 3.960 0.001 0.000 0.295 216 G C -1.982 173.045 174.900 0.212 0.000 1.461 216 G CA -0.139 44.889 45.100 -0.118 0.000 0.817 216 G HN 0.686 nan 8.290 nan 0.000 0.556 220 c N 0.799 119.431 118.600 0.053 0.000 3.246 220 c HA 0.790 5.361 4.570 0.001 0.000 0.204 220 c C -0.518 173.598 174.090 0.042 0.000 1.879 220 c CA -0.577 55.779 56.329 0.045 0.000 1.318 220 c CB -0.730 41.799 42.510 0.031 0.000 2.288 220 c HN 0.602 nan 8.230 nan 0.000 0.530 221 Q N 1.258 121.086 119.800 0.046 0.000 2.898 221 Q HA 0.094 4.434 4.340 0.001 0.000 0.228 221 Q C -1.009 175.006 176.000 0.026 0.000 1.012 221 Q CA -0.268 55.554 55.803 0.032 0.000 0.972 221 Q CB 0.854 29.611 28.738 0.032 0.000 2.038 221 Q HN 0.785 nan 8.270 nan 0.000 0.497 222 K N 1.077 121.488 120.400 0.018 0.000 2.485 222 K HA 0.123 4.444 4.320 0.001 0.000 0.277 222 K C -0.095 176.497 176.600 -0.013 0.000 0.990 222 K CA 1.028 57.323 56.287 0.013 0.000 0.994 222 K CB 0.159 32.665 32.500 0.010 0.000 0.906 222 K HN 0.712 nan 8.250 nan 0.000 0.488 223 N N 0.880 119.567 118.700 -0.021 0.000 2.753 223 N HA -0.159 4.581 4.740 0.001 0.000 0.251 223 N C -1.217 174.205 175.510 -0.146 0.000 1.097 223 N CA 0.956 53.965 53.050 -0.069 0.000 0.786 223 N CB -0.404 38.041 38.487 -0.071 0.000 1.137 223 N HN 0.620 nan 8.380 nan 0.000 0.566 224 K N -0.170 120.174 120.400 -0.092 0.000 2.920 224 K HA 0.249 4.569 4.320 0.001 0.000 0.175 224 K C -2.613 174.017 176.600 0.050 0.000 1.099 224 K CA -1.117 55.106 56.287 -0.107 0.000 0.939 224 K CB 1.711 34.196 32.500 -0.024 0.000 1.148 224 K HN 0.108 nan 8.250 nan 0.000 0.613 225 P HA 0.059 nan 4.420 nan 0.000 0.274 225 P C 0.415 177.737 177.300 0.036 0.000 1.256 225 P CA -0.122 63.027 63.100 0.083 0.000 0.795 225 P CB 0.753 32.496 31.700 0.071 0.000 1.038 226 G N -0.463 108.317 108.800 -0.033 0.000 2.467 226 G HA2 0.428 4.389 3.960 0.001 0.000 0.257 226 G HA3 0.428 4.389 3.960 0.001 0.000 0.257 226 G C -0.604 173.882 174.900 -0.690 0.000 1.227 226 G CA -0.404 44.485 45.100 -0.352 0.000 0.835 226 G HN 0.327 nan 8.290 nan 0.000 0.556 227 V N 2.004 121.205 119.914 -1.188 0.000 2.435 227 V HA 0.452 4.572 4.120 0.001 0.000 0.290 227 V C -0.916 174.383 176.094 -1.325 0.000 1.030 227 V CA -0.618 60.927 62.300 -1.259 0.000 0.881 227 V CB 0.719 31.323 31.823 -2.032 0.000 0.983 227 V HN 0.630 nan 8.190 nan 0.000 0.445 228 Y N 0.787 120.646 120.300 -0.734 0.000 2.499 228 Y HA 0.483 5.033 4.550 0.001 0.000 0.347 228 Y C 0.801 176.414 175.900 -0.478 0.000 0.987 228 Y CA -0.927 56.768 58.100 -0.674 0.000 1.044 228 Y CB 1.797 39.627 38.460 -1.049 0.000 1.245 228 Y HN 0.529 nan 8.280 nan 0.000 0.461 229 T N 2.531 117.079 114.554 -0.010 0.000 2.853 229 T HA 0.050 4.400 4.350 0.001 0.000 0.298 229 T C 0.108 174.988 174.700 0.300 0.000 0.978 229 T CA -0.442 61.739 62.100 0.136 0.000 1.152 229 T CB 0.114 69.050 68.868 0.112 0.000 0.914 229 T HN 0.382 nan 8.240 nan 0.000 0.539 230 K N 3.952 124.601 120.400 0.416 0.000 2.110 230 K HA 0.167 4.487 4.320 0.001 0.000 0.260 230 K C 1.148 178.001 176.600 0.421 0.000 1.126 230 K CA -0.319 56.266 56.287 0.497 0.000 1.005 230 K CB -0.225 32.494 32.500 0.366 0.000 1.336 230 K HN 0.406 nan 8.250 nan 0.000 0.369 231 V N 2.775 122.927 119.914 0.396 0.000 2.380 231 V HA -0.382 3.738 4.120 0.001 0.000 0.251 231 V C 2.351 178.608 176.094 0.272 0.000 1.063 231 V CA 1.986 64.509 62.300 0.371 0.000 1.055 231 V CB -1.043 30.927 31.823 0.245 0.000 0.657 231 V HN 0.981 nan 8.190 nan 0.000 0.455 232 c N 0.558 119.244 118.600 0.143 0.000 2.409 232 c HA -0.116 4.454 4.570 0.001 0.000 0.284 232 c C 2.241 176.335 174.090 0.006 0.000 1.354 232 c CA 0.787 57.150 56.329 0.057 0.000 1.787 232 c CB -1.732 40.779 42.510 0.001 0.000 1.900 232 c HN 0.592 nan 8.230 nan 0.000 0.520 233 N N 0.060 118.716 118.700 -0.075 0.000 2.494 233 N HA 0.049 4.789 4.740 0.001 0.000 0.182 233 N C 0.683 175.919 175.510 -0.457 0.000 1.076 233 N CA 0.967 53.822 53.050 -0.327 0.000 0.908 233 N CB -0.360 37.788 38.487 -0.566 0.000 0.967 233 N HN 0.777 nan 8.380 nan 0.000 0.449 234 Y N -1.058 119.320 120.300 0.130 0.000 2.531 234 Y HA 0.259 4.809 4.550 0.001 0.000 0.249 234 Y C 1.797 177.851 175.900 0.255 0.000 1.168 234 Y CA -0.325 57.920 58.100 0.241 0.000 1.226 234 Y CB 0.122 38.763 38.460 0.302 0.000 1.177 234 Y HN -0.215 nan 8.280 nan 0.000 0.527 235 V N -0.715 119.339 119.914 0.234 0.000 2.282 235 V HA -0.330 3.790 4.120 0.001 0.000 0.249 235 V C 2.163 178.326 176.094 0.116 0.000 1.057 235 V CA 2.466 64.853 62.300 0.145 0.000 1.032 235 V CB -0.786 31.082 31.823 0.074 0.000 0.645 235 V HN 0.371 nan 8.190 nan 0.000 0.447 236 S N -1.405 114.370 115.700 0.125 0.000 2.356 236 S HA -0.257 4.213 4.470 0.001 0.000 0.223 236 S C 1.511 176.189 174.600 0.130 0.000 1.032 236 S CA 1.873 60.131 58.200 0.096 0.000 1.005 236 S CB -0.504 62.752 63.200 0.093 0.000 0.867 236 S HN 0.796 nan 8.310 nan 0.000 0.449 237 W N 2.297 123.635 121.300 0.064 0.000 2.358 237 W HA -0.086 4.575 4.660 0.001 0.000 0.303 237 W C 1.660 178.181 176.519 0.004 0.000 1.208 237 W CA 1.035 58.418 57.345 0.064 0.000 1.274 237 W CB -0.557 29.018 29.460 0.192 0.000 1.138 237 W HN 0.200 nan 8.180 nan 0.000 0.515 238 I N 0.911 121.430 120.570 -0.085 0.000 2.113 238 I HA -0.364 3.807 4.170 0.001 0.000 0.238 238 I C 2.519 178.370 176.117 -0.443 0.000 1.070 238 I CA 1.945 62.996 61.300 -0.414 0.000 1.332 238 I CB -0.688 37.252 38.000 -0.100 0.000 1.044 238 I HN -0.084 nan 8.210 nan 0.000 0.402 239 K N 0.269 120.528 120.400 -0.236 0.000 2.063 239 K HA -0.269 4.051 4.320 0.001 0.000 0.208 239 K C 2.178 178.627 176.600 -0.252 0.000 1.048 239 K CA 1.647 57.803 56.287 -0.219 0.000 0.928 239 K CB -0.311 32.123 32.500 -0.110 0.000 0.713 239 K HN 0.427 nan 8.250 nan 0.000 0.442 240 Q N 0.774 120.442 119.800 -0.221 0.000 2.079 240 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 240 Q C 1.628 177.453 176.000 -0.292 0.000 0.974 240 Q CA 1.912 57.599 55.803 -0.193 0.000 0.840 240 Q CB -0.174 28.500 28.738 -0.107 0.000 0.898 240 Q HN 0.198 nan 8.270 nan 0.000 0.430 241 T N 1.733 115.993 114.554 -0.491 0.000 2.746 241 T HA -0.062 4.289 4.350 0.001 0.000 0.267 241 T C 1.973 176.313 174.700 -0.601 0.000 1.039 241 T CA 1.409 63.163 62.100 -0.576 0.000 1.142 241 T CB -0.172 68.112 68.868 -0.974 0.000 0.866 241 T HN 0.264 nan 8.240 nan 0.000 0.444 242 I N 1.268 121.352 120.570 -0.810 0.000 2.315 242 I HA -0.136 4.035 4.170 0.001 0.000 0.248 242 I C 2.788 178.668 176.117 -0.395 0.000 1.117 242 I CA 1.001 61.681 61.300 -1.033 0.000 1.404 242 I CB -0.333 36.969 38.000 -1.163 0.000 1.071 242 I HN 0.181 nan 8.210 nan 0.000 0.419 243 A N -0.486 122.169 122.820 -0.276 0.000 2.067 243 A HA -0.099 4.221 4.320 0.001 0.000 0.219 243 A C 2.182 179.727 177.584 -0.066 0.000 1.158 243 A CA 1.621 53.586 52.037 -0.121 0.000 0.661 243 A CB -0.343 18.591 19.000 -0.109 0.000 0.801 243 A HN 0.390 nan 8.150 nan 0.000 0.452 244 S N 0.057 115.701 115.700 -0.094 0.000 2.572 244 S HA 0.208 4.679 4.470 0.001 0.000 0.228 244 S C 0.314 174.922 174.600 0.013 0.000 0.963 244 S CA -0.538 57.639 58.200 -0.039 0.000 0.939 244 S CB -0.092 63.074 63.200 -0.056 0.000 0.804 244 S HN 0.581 nan 8.310 nan 0.000 0.480 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.173 53.050 0.205 0.000 0.885 245 N CB 0.000 38.665 38.487 0.296 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667