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 2fdh_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAGK 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.119 176.870 0.415 0.000 1.165 15 L CA 0.000 54.997 54.840 0.261 0.000 0.813 15 L CB 0.000 42.222 42.059 0.272 0.000 0.961 16 A N 1.306 124.301 122.820 0.291 0.000 2.442 16 A HA 0.867 5.187 4.320 0.001 0.000 0.284 16 A C -0.334 177.321 177.584 0.118 0.000 1.058 16 A CA 0.187 52.404 52.037 0.300 0.000 0.738 16 A CB 1.278 20.355 19.000 0.129 0.000 1.242 16 A HN 0.631 nan 8.150 nan 0.000 0.421 17 A N 1.408 124.297 122.820 0.116 0.000 2.451 17 A HA 0.562 4.882 4.320 0.001 0.000 0.266 17 A C 1.509 179.045 177.584 -0.079 0.000 1.119 17 A CA 0.836 52.884 52.037 0.018 0.000 0.786 17 A CB -0.526 18.506 19.000 0.053 0.000 1.061 17 A HN 2.778 nan 8.150 nan 0.000 0.503 18 G N 1.182 109.943 108.800 -0.065 0.000 2.217 18 G HA2 0.127 4.087 3.960 0.001 0.000 0.246 18 G HA3 0.127 4.087 3.960 0.001 0.000 0.246 18 G C 0.532 175.372 174.900 -0.101 0.000 0.990 18 G CA 0.224 45.282 45.100 -0.070 0.000 0.627 18 G HN 2.133 nan 8.290 nan 0.000 0.522 19 A N 0.259 122.990 122.820 -0.149 0.000 2.320 19 A HA 0.705 5.025 4.320 0.001 0.000 0.287 19 A C 0.111 177.497 177.584 -0.330 0.000 1.181 19 A CA 0.055 51.908 52.037 -0.308 0.000 0.831 19 A CB 1.262 20.033 19.000 -0.382 0.000 1.102 19 A HN 1.109 nan 8.150 nan 0.000 0.513 20 V N 5.205 124.881 119.914 -0.398 0.000 2.313 20 V HA 0.251 4.372 4.120 0.001 0.000 0.278 20 V C -0.192 175.639 176.094 -0.438 0.000 1.017 20 V CA -0.070 62.032 62.300 -0.330 0.000 0.823 20 V CB 0.649 32.325 31.823 -0.245 0.000 1.010 20 V HN 0.722 nan 8.190 nan 0.000 0.443 21 I N 6.232 126.575 120.570 -0.379 0.000 2.312 21 I HA 0.353 4.523 4.170 0.001 0.000 0.291 21 I C -0.309 175.657 176.117 -0.253 0.000 1.031 21 I CA -0.160 60.919 61.300 -0.369 0.000 1.293 21 I CB 0.919 38.735 38.000 -0.305 0.000 1.403 21 I HN 0.401 nan 8.210 nan 0.000 0.484 22 L N 7.347 128.415 121.223 -0.258 0.000 2.387 22 L HA 0.452 4.792 4.340 0.001 0.000 0.259 22 L C 0.148 176.988 176.870 -0.050 0.000 1.050 22 L CA -0.505 54.239 54.840 -0.161 0.000 0.922 22 L CB 0.237 42.103 42.059 -0.321 0.000 1.280 22 L HN 0.542 nan 8.230 nan 0.000 0.449 23 R N 2.068 122.549 120.500 -0.032 0.000 2.489 23 R HA 0.234 4.574 4.340 0.001 0.000 0.287 23 R C 0.434 176.761 176.300 0.045 0.000 1.053 23 R CA -0.444 55.653 56.100 -0.004 0.000 1.036 23 R CB 0.295 30.585 30.300 -0.017 0.000 0.966 23 R HN 0.350 nan 8.270 nan 0.000 0.432 24 R N 1.131 121.665 120.500 0.056 0.000 3.951 24 R HA -0.242 4.098 4.340 0.001 0.000 0.352 24 R C 0.554 176.923 176.300 0.114 0.000 1.178 24 R CA 0.717 56.861 56.100 0.073 0.000 0.949 24 R CB -2.237 28.063 30.300 -0.001 0.000 1.452 24 R HN 0.714 nan 8.270 nan 0.000 0.540 25 F N -0.171 119.767 119.950 -0.021 0.000 2.171 25 F HA -0.063 4.465 4.527 0.001 0.000 0.300 25 F C 1.893 177.692 175.800 -0.003 0.000 1.090 25 F CA 1.847 59.834 58.000 -0.021 0.000 1.293 25 F CB 0.032 38.996 39.000 -0.061 0.000 1.013 25 F HN 0.183 nan 8.300 nan 0.000 0.486 26 A N -1.118 121.755 122.820 0.089 0.000 2.415 26 A HA 0.089 4.409 4.320 0.001 0.000 0.248 26 A C 1.504 179.056 177.584 -0.053 0.000 1.299 26 A CA -0.314 51.716 52.037 -0.012 0.000 0.899 26 A CB -1.507 17.496 19.000 0.006 0.000 0.997 26 A HN 0.487 nan 8.150 nan 0.000 0.506 27 F N 1.453 121.323 119.950 -0.133 0.000 2.095 27 F HA -0.233 4.294 4.527 0.000 0.000 0.298 27 F C 1.782 177.564 175.800 -0.031 0.000 1.104 27 F CA 2.406 60.361 58.000 -0.074 0.000 1.232 27 F CB -0.384 38.606 39.000 -0.016 0.000 0.987 27 F HN 0.402 nan 8.300 nan 0.000 0.475 28 N N -0.278 118.384 118.700 -0.063 0.000 2.244 28 N HA -0.087 4.653 4.740 0.001 0.000 0.183 28 N C 1.723 177.147 175.510 -0.144 0.000 1.016 28 N CA 0.830 53.801 53.050 -0.131 0.000 0.866 28 N CB -0.272 38.188 38.487 -0.046 0.000 0.980 28 N HN 0.368 nan 8.380 nan 0.000 0.430 29 A N 0.731 123.479 122.820 -0.119 0.000 2.132 29 A HA 0.353 4.673 4.320 0.001 0.000 0.213 29 A C 2.216 179.759 177.584 -0.068 0.000 1.154 29 A CA 0.673 52.665 52.037 -0.075 0.000 0.753 29 A CB -0.333 18.636 19.000 -0.052 0.000 0.826 29 A HN 0.263 nan 8.150 nan 0.000 0.469 30 A N 0.469 123.221 122.820 -0.114 0.000 1.915 30 A HA -0.313 4.008 4.320 0.001 0.000 0.220 30 A C 1.932 179.519 177.584 0.005 0.000 1.198 30 A CA 2.148 54.140 52.037 -0.075 0.000 0.647 30 A CB -0.633 18.299 19.000 -0.112 0.000 0.825 30 A HN 0.623 nan 8.150 nan 0.000 0.456 31 E N -1.652 118.536 120.200 -0.019 0.000 2.110 31 E HA -0.242 4.108 4.350 0.001 0.000 0.193 31 E C 2.241 178.856 176.600 0.025 0.000 0.988 31 E CA 1.345 57.750 56.400 0.009 0.000 0.804 31 E CB -0.057 29.629 29.700 -0.023 0.000 0.745 31 E HN 0.649 nan 8.360 nan 0.000 0.458 32 Q N 0.340 120.152 119.800 0.020 0.000 2.187 32 Q HA -0.036 4.304 4.340 0.001 0.000 0.199 32 Q C 1.899 177.956 176.000 0.096 0.000 0.957 32 Q CA 0.974 56.805 55.803 0.047 0.000 0.857 32 Q CB -0.014 28.748 28.738 0.041 0.000 0.929 32 Q HN 0.311 nan 8.270 nan 0.000 0.453 33 L N -0.544 120.736 121.223 0.096 0.000 2.093 33 L HA -0.094 4.246 4.340 0.001 0.000 0.208 33 L C 2.105 179.063 176.870 0.146 0.000 1.085 33 L CA 0.867 55.806 54.840 0.164 0.000 0.755 33 L CB -0.320 41.739 42.059 0.001 0.000 0.904 33 L HN 0.237 nan 8.230 nan 0.000 0.435 34 I N -0.717 119.887 120.570 0.057 0.000 2.439 34 I HA -0.213 3.958 4.170 0.001 0.000 0.251 34 I C 2.680 178.805 176.117 0.015 0.000 1.139 34 I CA 0.974 62.273 61.300 -0.001 0.000 1.438 34 I CB -0.208 37.822 38.000 0.050 0.000 1.085 34 I HN 0.151 nan 8.210 nan 0.000 0.427 35 R N 0.536 121.063 120.500 0.045 0.000 2.092 35 R HA -0.139 4.202 4.340 0.001 0.000 0.231 35 R C 1.648 177.963 176.300 0.024 0.000 1.119 35 R CA 1.338 57.459 56.100 0.036 0.000 0.970 35 R CB -0.245 30.076 30.300 0.035 0.000 0.864 35 R HN 0.342 nan 8.270 nan 0.000 0.440 36 D N 0.410 120.841 120.400 0.051 0.000 2.234 36 D HA -0.049 4.591 4.640 0.001 0.000 0.205 36 D C 1.832 178.097 176.300 -0.058 0.000 0.962 36 D CA 0.817 54.812 54.000 -0.008 0.000 0.855 36 D CB 0.087 40.891 40.800 0.006 0.000 0.951 36 D HN 0.226 nan 8.370 nan 0.000 0.500 37 I N 1.144 121.738 120.570 0.039 0.000 2.286 37 I HA -0.218 3.953 4.170 0.001 0.000 0.245 37 I C 1.975 178.068 176.117 -0.041 0.000 1.104 37 I CA 0.653 61.949 61.300 -0.005 0.000 1.397 37 I CB -0.081 37.835 38.000 -0.140 0.000 1.072 37 I HN -0.097 nan 8.210 nan 0.000 0.417 38 N N 0.651 119.344 118.700 -0.011 0.000 2.166 38 N HA -0.222 4.518 4.740 0.001 0.000 0.186 38 N C 1.494 177.004 175.510 0.001 0.000 1.019 38 N CA 1.540 54.611 53.050 0.035 0.000 0.856 38 N CB -0.407 38.110 38.487 0.050 0.000 0.993 38 N HN 0.376 nan 8.380 nan 0.000 0.426 39 D N 0.279 120.660 120.400 -0.032 0.000 2.123 39 D HA -0.042 4.598 4.640 0.001 0.000 0.200 39 D C 1.907 178.158 176.300 -0.082 0.000 0.976 39 D CA 0.481 54.451 54.000 -0.051 0.000 0.831 39 D CB 0.093 40.855 40.800 -0.063 0.000 0.974 39 D HN -0.094 nan 8.370 nan 0.000 0.469 40 V N 0.801 120.636 119.914 -0.132 0.000 2.343 40 V HA -0.215 3.905 4.120 0.001 0.000 0.247 40 V C 2.516 178.527 176.094 -0.139 0.000 1.051 40 V CA 1.818 64.022 62.300 -0.161 0.000 1.036 40 V CB -0.901 30.779 31.823 -0.237 0.000 0.654 40 V HN 0.344 nan 8.190 nan 0.000 0.451 41 A N 0.442 123.167 122.820 -0.158 0.000 2.070 41 A HA -0.162 4.159 4.320 0.001 0.000 0.220 41 A C 2.454 180.011 177.584 -0.044 0.000 1.159 41 A CA 1.848 53.791 52.037 -0.157 0.000 0.656 41 A CB -0.547 18.401 19.000 -0.088 0.000 0.800 41 A HN 0.700 nan 8.150 nan 0.000 0.453 42 S N -1.350 114.333 115.700 -0.027 0.000 2.461 42 S HA -0.106 4.364 4.470 0.001 0.000 0.228 42 S C 1.868 176.457 174.600 -0.019 0.000 1.005 42 S CA 1.102 59.297 58.200 -0.007 0.000 0.942 42 S CB -0.103 63.095 63.200 -0.003 0.000 0.776 42 S HN 0.696 nan 8.310 nan 0.000 0.514 43 Q N 0.479 120.258 119.800 -0.035 0.000 2.287 43 Q HA 0.287 4.628 4.340 0.001 0.000 0.201 43 Q C -0.162 175.815 176.000 -0.038 0.000 0.946 43 Q CA 0.467 56.249 55.803 -0.036 0.000 0.868 43 Q CB 0.543 29.258 28.738 -0.038 0.000 0.967 43 Q HN 0.463 nan 8.270 nan 0.000 0.516 44 S N 3.032 118.714 115.700 -0.030 0.000 2.532 44 S HA 0.393 4.863 4.470 0.001 0.000 0.256 44 S C -2.605 171.973 174.600 -0.036 0.000 1.298 44 S CA -1.237 56.960 58.200 -0.004 0.000 1.166 44 S CB 1.560 64.842 63.200 0.136 0.000 1.022 44 S HN 0.249 nan 8.310 nan 0.000 0.480 45 P HA 0.120 nan 4.420 nan 0.000 0.270 45 P C -0.462 176.854 177.300 0.028 0.000 1.223 45 P CA -0.342 62.762 63.100 0.006 0.000 0.785 45 P CB 0.420 32.155 31.700 0.058 0.000 0.923 46 F N 2.078 122.087 119.950 0.098 0.000 2.538 46 F HA 0.145 4.673 4.527 0.000 0.000 0.371 46 F C 1.706 177.555 175.800 0.081 0.000 1.087 46 F CA 0.542 58.603 58.000 0.101 0.000 1.250 46 F CB 0.483 39.544 39.000 0.102 0.000 1.110 46 F HN 0.239 nan 8.300 nan 0.000 0.570 47 R N 3.619 124.293 120.500 0.290 0.000 2.698 47 R HA 0.340 4.680 4.340 0.001 0.000 0.275 47 R C -1.797 174.600 176.300 0.162 0.000 1.001 47 R CA -0.998 55.211 56.100 0.182 0.000 0.896 47 R CB 1.094 31.472 30.300 0.131 0.000 1.218 47 R HN 0.670 nan 8.270 nan 0.000 0.462 48 Q N 3.098 122.963 119.800 0.109 0.000 2.406 48 Q HA 0.325 4.665 4.340 0.001 0.000 0.242 48 Q C -0.154 175.898 176.000 0.087 0.000 1.036 48 Q CA -0.145 55.710 55.803 0.086 0.000 0.904 48 Q CB 1.259 30.030 28.738 0.056 0.000 1.244 48 Q HN 0.437 nan 8.270 nan 0.000 0.478 49 M N 1.722 121.388 119.600 0.109 0.000 2.245 49 M HA 0.096 4.576 4.480 0.001 0.000 0.344 49 M C -0.252 176.105 176.300 0.095 0.000 1.170 49 M CA -0.118 55.244 55.300 0.103 0.000 1.135 49 M CB 0.596 33.275 32.600 0.131 0.000 1.574 49 M HN 0.228 nan 8.290 nan 0.000 0.452 50 V N 2.325 122.277 119.914 0.064 0.000 2.385 50 V HA 0.118 4.238 4.120 0.001 0.000 0.269 50 V C 0.580 176.723 176.094 0.081 0.000 1.043 50 V CA -0.466 61.869 62.300 0.058 0.000 0.906 50 V CB 1.065 32.891 31.823 0.005 0.000 0.995 50 V HN 0.866 nan 8.190 nan 0.000 0.467 51 T N 7.929 122.568 114.554 0.143 0.000 2.900 51 T HA 0.152 4.502 4.350 0.001 0.000 0.307 51 T C -0.866 173.879 174.700 0.075 0.000 1.065 51 T CA -1.138 61.071 62.100 0.182 0.000 1.105 51 T CB 0.994 70.016 68.868 0.257 0.000 0.979 51 T HN 0.602 nan 8.240 nan 0.000 0.544 52 P HA -0.113 nan 4.420 nan 0.000 0.218 52 P C 1.201 178.501 177.300 0.000 0.000 1.147 52 P CA 1.309 64.372 63.100 -0.063 0.000 0.827 52 P CB -0.194 31.405 31.700 -0.167 0.000 0.778 53 G N -1.649 107.197 108.800 0.076 0.000 2.985 53 G HA2 0.256 4.216 3.960 0.001 0.000 0.209 53 G HA3 0.256 4.216 3.960 0.001 0.000 0.209 53 G C 1.081 176.065 174.900 0.140 0.000 1.165 53 G CA 0.501 45.688 45.100 0.144 0.000 0.776 53 G HN 0.481 nan 8.290 nan 0.000 0.541 54 G N -1.563 107.270 108.800 0.055 0.000 2.144 54 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 54 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 54 G C -0.156 174.574 174.900 -0.283 0.000 0.988 54 G CA -0.163 44.862 45.100 -0.126 0.000 0.659 54 G HN 0.369 nan 8.290 nan 0.000 0.522 55 Y N 1.181 121.492 120.300 0.018 0.000 2.341 55 Y HA 0.585 5.136 4.550 0.000 0.000 0.337 55 Y C 1.025 176.946 175.900 0.035 0.000 1.014 55 Y CA -0.433 57.682 58.100 0.025 0.000 1.111 55 Y CB 1.657 40.135 38.460 0.030 0.000 1.194 55 Y HN 0.051 nan 8.280 nan 0.000 0.462 56 T N 5.138 119.770 114.554 0.129 0.000 2.814 56 T HA 0.267 4.618 4.350 0.001 0.000 0.297 56 T C 0.296 175.063 174.700 0.112 0.000 0.956 56 T CA -0.432 61.725 62.100 0.096 0.000 1.123 56 T CB 0.084 68.983 68.868 0.053 0.000 0.902 56 T HN 0.453 nan 8.240 nan 0.000 0.528 57 M N 2.346 122.006 119.600 0.099 0.000 2.243 57 M HA 0.113 4.594 4.480 0.001 0.000 0.341 57 M C 1.811 178.135 176.300 0.040 0.000 1.130 57 M CA -0.329 55.015 55.300 0.074 0.000 1.162 57 M CB 0.855 33.499 32.600 0.073 0.000 1.497 57 M HN 0.814 nan 8.290 nan 0.000 0.456 58 S N 0.637 116.349 115.700 0.020 0.000 2.436 58 S HA 0.048 4.518 4.470 0.001 0.000 0.228 58 S C 0.578 175.144 174.600 -0.056 0.000 1.014 58 S CA -0.128 58.072 58.200 0.001 0.000 0.950 58 S CB -0.290 62.921 63.200 0.018 0.000 0.784 58 S HN 0.527 nan 8.310 nan 0.000 0.504 59 V N 2.554 122.402 119.914 -0.111 0.000 2.530 59 V HA 0.633 4.753 4.120 0.001 0.000 0.282 59 V C 0.564 176.575 176.094 -0.138 0.000 1.048 59 V CA -0.469 61.668 62.300 -0.271 0.000 0.997 59 V CB 0.505 32.067 31.823 -0.434 0.000 0.987 59 V HN 0.566 nan 8.190 nan 0.000 0.477 60 A N 7.111 129.845 122.820 -0.142 0.000 2.301 60 A HA 0.847 5.168 4.320 0.001 0.000 0.298 60 A C -0.283 177.421 177.584 0.199 0.000 1.185 60 A CA -0.419 51.637 52.037 0.032 0.000 0.830 60 A CB 0.403 19.389 19.000 -0.024 0.000 1.112 60 A HN 0.845 nan 8.150 nan 0.000 0.508 61 M N 1.112 120.905 119.600 0.321 0.000 2.644 61 M HA 0.667 5.147 4.480 0.001 0.000 0.304 61 M C -0.131 176.325 176.300 0.260 0.000 1.215 61 M CA -0.366 55.136 55.300 0.336 0.000 0.871 61 M CB 2.780 35.507 32.600 0.213 0.000 1.740 61 M HN 0.753 nan 8.290 nan 0.000 0.464 62 T N -0.009 114.585 114.554 0.068 0.000 2.739 62 T HA 0.534 4.885 4.350 0.001 0.000 0.303 62 T C -1.992 172.576 174.700 -0.221 0.000 1.389 62 T CA -0.790 61.267 62.100 -0.072 0.000 1.001 62 T CB 1.667 70.331 68.868 -0.339 0.000 1.436 62 T HN 0.798 nan 8.240 nan 0.000 0.500 63 N N -0.337 118.138 118.700 -0.374 0.000 2.525 63 N HA 0.693 5.434 4.740 0.001 0.000 0.270 63 N C -1.331 174.009 175.510 -0.285 0.000 1.321 63 N CA -0.507 52.214 53.050 -0.549 0.000 0.797 63 N CB 2.014 39.727 38.487 -1.291 0.000 1.529 63 N HN 0.961 nan 8.380 nan 0.000 0.491 64 C N -1.390 117.753 119.300 -0.262 0.000 2.888 64 C HA 0.995 5.455 4.460 0.001 0.000 0.308 64 C C 0.468 175.352 174.990 -0.178 0.000 1.213 64 C CA -0.315 58.601 59.018 -0.171 0.000 1.461 64 C CB 0.774 28.354 27.740 -0.267 0.000 1.934 64 C HN 1.033 nan 8.230 nan 0.000 0.474 65 G N 1.474 110.187 108.800 -0.145 0.000 2.384 65 G HA2 0.066 4.026 3.960 0.001 0.000 0.668 65 G HA3 0.066 4.026 3.960 0.001 0.000 0.668 65 G C -0.353 174.480 174.900 -0.111 0.000 1.280 65 G CA 0.139 45.120 45.100 -0.200 0.000 0.992 65 G HN 1.052 nan 8.290 nan 0.000 0.512 66 H N -0.715 118.390 119.070 0.059 0.000 2.357 66 H HA 0.272 4.828 4.556 0.001 0.000 0.301 66 H C 1.387 176.805 175.328 0.151 0.000 1.082 66 H CA 1.538 57.642 56.048 0.094 0.000 1.342 66 H CB 0.048 29.845 29.762 0.058 0.000 1.389 66 H HN 0.325 nan 8.280 nan 0.000 0.511 67 L N -0.354 120.997 121.223 0.213 0.000 2.323 67 L HA 0.624 4.964 4.340 0.001 0.000 0.265 67 L C 0.114 177.014 176.870 0.050 0.000 1.012 67 L CA -0.937 54.032 54.840 0.214 0.000 0.820 67 L CB 2.431 44.578 42.059 0.148 0.000 1.334 67 L HN 0.170 nan 8.230 nan 0.000 0.427 68 G N -0.187 108.642 108.800 0.048 0.000 2.731 68 G HA2 0.345 4.305 3.960 0.001 0.000 0.298 68 G HA3 0.345 4.305 3.960 0.001 0.000 0.298 68 G C -2.336 172.526 174.900 -0.064 0.000 1.424 68 G CA -0.477 44.348 45.100 -0.458 0.000 1.029 68 G HN 0.542 nan 8.290 nan 0.000 0.518 69 W N 2.198 123.324 121.300 -0.290 0.000 2.253 69 W HA 0.572 5.232 4.660 0.001 0.000 0.322 69 W C 0.301 176.702 176.519 -0.197 0.000 1.342 69 W CA 0.636 57.721 57.345 -0.433 0.000 1.218 69 W CB 1.364 30.549 29.460 -0.458 0.000 1.205 69 W HN 0.595 nan 8.180 nan 0.000 0.551 70 T N 3.769 117.795 114.554 -0.881 0.000 2.821 70 T HA 0.416 4.767 4.350 0.001 0.000 0.306 70 T C -0.405 173.783 174.700 -0.853 0.000 1.313 70 T CA -0.454 61.266 62.100 -0.634 0.000 1.012 70 T CB 0.678 69.531 68.868 -0.026 0.000 1.298 70 T HN 0.423 nan 8.240 nan 0.000 0.502 71 T N 0.865 115.145 114.554 -0.457 0.000 2.922 71 T HA 0.659 5.009 4.350 0.001 0.000 0.285 71 T C -0.457 174.209 174.700 -0.057 0.000 1.005 71 T CA -0.514 61.479 62.100 -0.178 0.000 1.061 71 T CB 1.204 70.070 68.868 -0.003 0.000 1.007 71 T HN 0.713 nan 8.240 nan 0.000 0.502 72 H N 0.180 119.159 119.070 -0.152 0.000 2.966 72 H HA 0.384 4.941 4.556 0.000 0.000 0.330 72 H C 0.816 176.071 175.328 -0.121 0.000 1.292 72 H CA -0.811 55.166 56.048 -0.118 0.000 1.127 72 H CB 2.007 31.702 29.762 -0.113 0.000 1.863 72 H HN 0.668 nan 8.280 nan 0.000 0.543 73 R N -0.144 120.265 120.500 -0.151 0.000 2.096 73 R HA -0.089 4.251 4.340 0.001 0.000 0.235 73 R C 1.499 177.831 176.300 0.054 0.000 1.127 73 R CA 1.375 57.447 56.100 -0.047 0.000 0.968 73 R CB 0.176 30.419 30.300 -0.095 0.000 0.861 73 R HN 0.488 nan 8.270 nan 0.000 0.440 74 Q N -0.421 119.501 119.800 0.205 0.000 2.451 74 Q HA 0.173 4.514 4.340 0.001 0.000 0.206 74 Q C 0.921 176.884 176.000 -0.060 0.000 0.947 74 Q CA 0.865 56.695 55.803 0.045 0.000 0.937 74 Q CB 1.343 30.089 28.738 0.014 0.000 1.025 74 Q HN 0.476 nan 8.270 nan 0.000 0.511 75 G N -0.367 108.362 108.800 -0.119 0.000 2.295 75 G HA2 -0.021 3.940 3.960 0.001 0.000 0.155 75 G HA3 -0.021 3.940 3.960 0.001 0.000 0.155 75 G C -1.805 172.864 174.900 -0.385 0.000 1.307 75 G CA -0.908 43.992 45.100 -0.333 0.000 1.140 75 G HN 0.028 nan 8.290 nan 0.000 0.470 76 Y N 0.686 120.952 120.300 -0.056 0.000 2.393 76 Y HA 0.797 5.347 4.550 0.001 0.000 0.341 76 Y C 0.323 176.094 175.900 -0.215 0.000 0.988 76 Y CA -0.883 57.092 58.100 -0.207 0.000 1.078 76 Y CB 1.793 40.249 38.460 -0.006 0.000 1.203 76 Y HN 0.791 nan 8.280 nan 0.000 0.453 77 L N -0.439 120.642 121.223 -0.236 0.000 2.568 77 L HA 0.642 4.983 4.340 0.001 0.000 0.257 77 L C -1.915 174.791 176.870 -0.273 0.000 1.024 77 L CA -1.879 52.864 54.840 -0.162 0.000 0.854 77 L CB 1.085 43.093 42.059 -0.085 0.000 1.460 77 L HN 0.399 nan 8.230 nan 0.000 0.409 78 Y N -0.032 120.285 120.300 0.028 0.000 2.320 78 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 78 Y C 0.576 176.536 175.900 0.100 0.000 1.055 78 Y CA 0.263 58.409 58.100 0.078 0.000 1.143 78 Y CB 2.010 40.537 38.460 0.111 0.000 1.193 78 Y HN 0.778 nan 8.280 nan 0.000 0.477 79 S N 4.522 120.424 115.700 0.337 0.000 2.536 79 S HA 0.405 4.876 4.470 0.001 0.000 0.287 79 S C -2.157 172.710 174.600 0.445 0.000 1.101 79 S CA -1.911 56.475 58.200 0.310 0.000 0.950 79 S CB 1.552 64.899 63.200 0.245 0.000 1.056 79 S HN 0.465 nan 8.310 nan 0.000 0.481 80 P HA 0.191 nan 4.420 nan 0.000 0.241 80 P C -0.199 177.194 177.300 0.156 0.000 1.191 80 P CA 0.243 63.518 63.100 0.292 0.000 0.771 80 P CB 0.092 31.895 31.700 0.170 0.000 0.929 81 I N 0.833 121.407 120.570 0.007 0.000 2.474 81 I HA 0.261 4.432 4.170 0.001 0.000 0.294 81 I C 0.211 175.976 176.117 -0.587 0.000 1.005 81 I CA -1.469 59.672 61.300 -0.264 0.000 1.113 81 I CB 1.459 39.379 38.000 -0.135 0.000 1.289 81 I HN -0.192 nan 8.210 nan 0.000 0.436 82 D N 8.263 128.028 120.400 -1.059 0.000 2.339 82 D HA 0.180 4.821 4.640 0.001 0.000 0.256 82 D C -1.820 174.147 176.300 -0.555 0.000 1.214 82 D CA -1.802 51.377 54.000 -1.369 0.000 0.877 82 D CB 1.766 41.753 40.800 -1.355 0.000 1.111 82 D HN 0.174 nan 8.370 nan 0.000 0.478 83 P HA -0.120 nan 4.420 nan 0.000 0.222 83 P C 1.049 178.268 177.300 -0.135 0.000 1.147 83 P CA 0.959 63.971 63.100 -0.148 0.000 0.790 83 P CB 0.333 32.001 31.700 -0.054 0.000 0.780 84 Q N -0.590 119.117 119.800 -0.156 0.000 2.107 84 Q HA -0.074 4.266 4.340 0.001 0.000 0.195 84 Q C 1.918 177.846 176.000 -0.120 0.000 0.964 84 Q CA 1.911 57.651 55.803 -0.105 0.000 0.833 84 Q CB -0.353 28.349 28.738 -0.061 0.000 0.910 84 Q HN 0.222 nan 8.270 nan 0.000 0.465 85 T N -2.796 111.655 114.554 -0.173 0.000 3.067 85 T HA 0.085 4.436 4.350 0.001 0.000 0.261 85 T C 0.379 174.988 174.700 -0.152 0.000 1.110 85 T CA 0.792 62.803 62.100 -0.149 0.000 1.113 85 T CB -0.248 68.523 68.868 -0.162 0.000 0.917 85 T HN 0.601 nan 8.240 nan 0.000 0.499 86 N N 0.178 118.764 118.700 -0.190 0.000 2.778 86 N HA -0.154 4.587 4.740 0.001 0.000 0.249 86 N C -0.480 174.933 175.510 -0.162 0.000 1.069 86 N CA 0.967 53.919 53.050 -0.162 0.000 0.831 86 N CB -1.097 37.326 38.487 -0.105 0.000 1.142 86 N HN 0.562 nan 8.380 nan 0.000 0.573 87 K N -0.059 120.219 120.400 -0.202 0.000 2.211 87 K HA 0.532 4.852 4.320 0.001 0.000 0.237 87 K C -2.580 173.873 176.600 -0.245 0.000 1.002 87 K CA -1.946 54.238 56.287 -0.172 0.000 0.885 87 K CB 1.099 33.515 32.500 -0.140 0.000 1.136 87 K HN -0.208 nan 8.250 nan 0.000 0.448 88 P HA 0.034 nan 4.420 nan 0.000 0.274 88 P C -0.973 176.240 177.300 -0.146 0.000 1.246 88 P CA -0.281 62.730 63.100 -0.149 0.000 0.795 88 P CB 0.345 32.033 31.700 -0.020 0.000 1.006 89 W N 1.315 122.603 121.300 -0.020 0.000 2.137 89 W HA 0.229 4.889 4.660 0.000 0.000 0.344 89 W C -1.766 174.710 176.519 -0.072 0.000 1.286 89 W CA -1.283 56.035 57.345 -0.045 0.000 1.240 89 W CB -1.164 28.278 29.460 -0.030 0.000 1.141 89 W HN 0.333 nan 8.180 nan 0.000 0.579 90 P HA 0.097 nan 4.420 nan 0.000 0.270 90 P C -0.464 176.815 177.300 -0.036 0.000 1.223 90 P CA -0.172 62.936 63.100 0.012 0.000 0.785 90 P CB 0.406 32.078 31.700 -0.046 0.000 0.923 91 A N 2.376 125.149 122.820 -0.079 0.000 2.425 91 A HA 0.270 4.590 4.320 0.001 0.000 0.242 91 A C 0.352 177.814 177.584 -0.204 0.000 1.077 91 A CA -0.157 51.803 52.037 -0.128 0.000 0.781 91 A CB -0.474 18.472 19.000 -0.089 0.000 1.020 91 A HN 0.588 nan 8.150 nan 0.000 0.494 92 M N 2.825 122.274 119.600 -0.252 0.000 2.307 92 M HA 0.278 4.758 4.480 0.001 0.000 0.346 92 M C -2.226 173.907 176.300 -0.279 0.000 1.552 92 M CA -1.226 53.875 55.300 -0.331 0.000 1.116 92 M CB 0.011 32.324 32.600 -0.478 0.000 1.889 92 M HN 0.335 nan 8.290 nan 0.000 0.460 93 P HA 0.045 nan 4.420 nan 0.000 0.269 93 P C -0.259 177.041 177.300 0.001 0.000 1.215 93 P CA -0.140 62.820 63.100 -0.233 0.000 0.780 93 P CB 0.625 32.056 31.700 -0.448 0.000 0.898 94 Q N 1.686 121.523 119.800 0.063 0.000 2.124 94 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 94 Q C 1.918 178.026 176.000 0.180 0.000 0.977 94 Q CA 2.322 58.208 55.803 0.138 0.000 0.850 94 Q CB -0.801 27.989 28.738 0.087 0.000 0.901 94 Q HN 0.576 nan 8.270 nan 0.000 0.429 95 S N -1.037 114.776 115.700 0.188 0.000 2.382 95 S HA -0.127 4.344 4.470 0.001 0.000 0.228 95 S C 1.733 176.527 174.600 0.322 0.000 1.027 95 S CA 0.964 59.298 58.200 0.223 0.000 0.991 95 S CB -0.627 62.710 63.200 0.228 0.000 0.823 95 S HN 0.305 nan 8.310 nan 0.000 0.469 96 F N 2.119 122.131 119.950 0.103 0.000 2.084 96 F HA 0.041 4.568 4.527 0.000 0.000 0.296 96 F C 2.916 178.756 175.800 0.067 0.000 1.111 96 F CA 1.140 59.265 58.000 0.207 0.000 1.224 96 F CB -1.150 38.004 39.000 0.258 0.000 0.991 96 F HN 0.250 nan 8.300 nan 0.000 0.471 97 H N 0.388 119.606 119.070 0.248 0.000 2.319 97 H HA -0.118 4.438 4.556 0.000 0.000 0.299 97 H C 2.001 177.313 175.328 -0.026 0.000 1.092 97 H CA 1.653 57.735 56.048 0.057 0.000 1.302 97 H CB -0.543 29.255 29.762 0.060 0.000 1.373 97 H HN 0.165 nan 8.280 nan 0.000 0.497 98 N N 0.471 119.264 118.700 0.155 0.000 2.142 98 N HA -0.119 4.621 4.740 0.001 0.000 0.186 98 N C 2.193 177.726 175.510 0.039 0.000 1.023 98 N CA 0.287 53.381 53.050 0.073 0.000 0.852 98 N CB -0.427 38.102 38.487 0.070 0.000 0.998 98 N HN 0.252 nan 8.380 nan 0.000 0.424 99 L N 0.513 121.749 121.223 0.021 0.000 2.072 99 L HA -0.077 4.264 4.340 0.001 0.000 0.205 99 L C 2.345 179.179 176.870 -0.060 0.000 1.079 99 L CA 1.265 56.114 54.840 0.016 0.000 0.752 99 L CB -0.870 41.191 42.059 0.004 0.000 0.906 99 L HN 0.239 nan 8.230 nan 0.000 0.436 100 C N 0.046 119.159 119.300 -0.312 0.000 2.429 100 C HA -0.200 4.260 4.460 0.001 0.000 0.277 100 C C 2.869 177.764 174.990 -0.158 0.000 1.262 100 C CA 1.356 60.081 59.018 -0.489 0.000 1.733 100 C CB -0.628 26.442 27.740 -1.117 0.000 2.010 100 C HN 0.642 nan 8.230 nan 0.000 0.483 101 Q N -0.057 119.700 119.800 -0.072 0.000 2.030 101 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 101 Q C 2.541 178.558 176.000 0.030 0.000 0.986 101 Q CA 1.717 57.523 55.803 0.005 0.000 0.843 101 Q CB -0.176 28.564 28.738 0.002 0.000 0.904 101 Q HN 0.654 nan 8.270 nan 0.000 0.420 102 R N -0.453 120.086 120.500 0.064 0.000 2.120 102 R HA -0.095 4.245 4.340 0.001 0.000 0.234 102 R C 2.230 178.585 176.300 0.093 0.000 1.123 102 R CA 0.967 57.153 56.100 0.144 0.000 0.975 102 R CB -0.265 30.183 30.300 0.246 0.000 0.866 102 R HN 0.282 nan 8.270 nan 0.000 0.446 103 A N 1.262 124.059 122.820 -0.038 0.000 1.873 103 A HA -0.040 4.281 4.320 0.001 0.000 0.215 103 A C 2.360 179.761 177.584 -0.304 0.000 1.186 103 A CA 1.506 53.282 52.037 -0.436 0.000 0.616 103 A CB -0.497 18.280 19.000 -0.372 0.000 0.823 103 A HN 0.361 nan 8.150 nan 0.000 0.442 104 A N -1.027 121.713 122.820 -0.134 0.000 1.930 104 A HA -0.039 4.281 4.320 0.001 0.000 0.217 104 A C 2.271 179.869 177.584 0.024 0.000 1.175 104 A CA 2.173 54.181 52.037 -0.047 0.000 0.627 104 A CB -1.123 17.933 19.000 0.092 0.000 0.815 104 A HN 0.420 nan 8.150 nan 0.000 0.443 105 T N 0.273 114.831 114.554 0.007 0.000 2.777 105 T HA 0.034 4.385 4.350 0.001 0.000 0.266 105 T C 2.129 176.806 174.700 -0.038 0.000 1.040 105 T CA 1.344 63.447 62.100 0.006 0.000 1.141 105 T CB -0.347 68.534 68.868 0.021 0.000 0.868 105 T HN 0.559 nan 8.240 nan 0.000 0.444 106 A N 0.926 123.700 122.820 -0.076 0.000 2.121 106 A HA 0.368 4.688 4.320 0.001 0.000 0.218 106 A C 2.268 179.766 177.584 -0.144 0.000 1.154 106 A CA 1.322 53.295 52.037 -0.106 0.000 0.679 106 A CB -0.516 18.384 19.000 -0.165 0.000 0.795 106 A HN 0.485 nan 8.150 nan 0.000 0.458 107 A N -2.106 120.632 122.820 -0.137 0.000 2.308 107 A HA 0.459 4.779 4.320 0.001 0.000 0.217 107 A C 1.567 179.067 177.584 -0.139 0.000 1.216 107 A CA 1.017 52.988 52.037 -0.110 0.000 0.864 107 A CB -0.485 18.477 19.000 -0.063 0.000 0.902 107 A HN 1.755 nan 8.150 nan 0.000 0.499 108 G N -1.899 106.802 108.800 -0.165 0.000 2.131 108 G HA2 -0.252 3.708 3.960 0.001 0.000 0.223 108 G HA3 -0.252 3.708 3.960 0.001 0.000 0.223 108 G C -0.234 174.400 174.900 -0.443 0.000 0.990 108 G CA 0.229 45.146 45.100 -0.305 0.000 0.671 108 G HN 0.486 nan 8.290 nan 0.000 0.521 109 Y N -0.482 119.766 120.300 -0.087 0.000 2.837 109 Y HA 0.443 4.993 4.550 0.000 0.000 0.356 109 Y C -1.695 174.209 175.900 0.007 0.000 1.035 109 Y CA -2.048 56.022 58.100 -0.051 0.000 1.165 109 Y CB 1.759 40.153 38.460 -0.111 0.000 1.147 109 Y HN 0.063 nan 8.280 nan 0.000 0.628 110 P HA -0.005 nan 4.420 nan 0.000 0.231 110 P C 0.497 177.855 177.300 0.098 0.000 1.168 110 P CA 1.037 64.185 63.100 0.080 0.000 0.779 110 P CB 0.552 32.268 31.700 0.027 0.000 0.844 111 D N -1.453 119.026 120.400 0.131 0.000 2.339 111 D HA 0.019 4.659 4.640 0.001 0.000 0.217 111 D C 0.176 176.570 176.300 0.157 0.000 1.050 111 D CA -0.036 54.032 54.000 0.114 0.000 0.856 111 D CB -0.346 40.512 40.800 0.096 0.000 0.922 111 D HN 0.136 nan 8.370 nan 0.000 0.518 112 F N 2.506 122.483 119.950 0.045 0.000 2.533 112 F HA 0.089 4.617 4.527 0.000 0.000 0.378 112 F C 0.210 176.016 175.800 0.011 0.000 1.070 112 F CA 0.032 58.042 58.000 0.017 0.000 1.172 112 F CB 0.253 39.244 39.000 -0.014 0.000 1.085 112 F HN -0.271 nan 8.300 nan 0.000 0.552 113 Q N 8.703 128.222 119.800 -0.468 0.000 2.454 113 Q HA 0.296 4.636 4.340 0.001 0.000 0.255 113 Q C -2.379 173.309 176.000 -0.521 0.000 1.034 113 Q CA -2.118 53.450 55.803 -0.390 0.000 0.736 113 Q CB 1.599 30.238 28.738 -0.164 0.000 1.210 113 Q HN 0.434 nan 8.270 nan 0.000 0.500 114 P HA 0.065 nan 4.420 nan 0.000 0.275 114 P C -0.620 176.679 177.300 -0.003 0.000 1.227 114 P CA -0.105 62.797 63.100 -0.330 0.000 0.781 114 P CB 1.144 32.772 31.700 -0.120 0.000 0.906 115 D N 0.443 120.848 120.400 0.009 0.000 2.503 115 D HA 0.382 5.022 4.640 0.001 0.000 0.218 115 D C -0.061 176.267 176.300 0.047 0.000 1.183 115 D CA -0.405 53.668 54.000 0.123 0.000 0.827 115 D CB 0.301 41.201 40.800 0.166 0.000 1.034 115 D HN 0.382 nan 8.370 nan 0.000 0.510 116 A N -0.304 122.521 122.820 0.008 0.000 2.488 116 A HA 0.611 4.931 4.320 0.001 0.000 0.298 116 A C -1.451 176.122 177.584 -0.019 0.000 1.044 116 A CA -0.845 51.183 52.037 -0.014 0.000 0.693 116 A CB 1.629 20.628 19.000 -0.002 0.000 1.272 116 A HN 0.282 nan 8.150 nan 0.000 0.402 117 C N 4.036 123.262 119.300 -0.124 0.000 2.478 117 C HA 0.646 5.106 4.460 0.001 0.000 0.334 117 C C -0.909 173.949 174.990 -0.221 0.000 1.106 117 C CA -0.575 58.279 59.018 -0.274 0.000 1.363 117 C CB -0.415 27.075 27.740 -0.416 0.000 1.941 117 C HN 1.026 nan 8.230 nan 0.000 0.436 118 L N 7.663 128.789 121.223 -0.163 0.000 2.313 118 L HA 0.597 4.937 4.340 0.001 0.000 0.282 118 L C -0.305 176.519 176.870 -0.076 0.000 1.092 118 L CA 0.350 55.124 54.840 -0.111 0.000 0.831 118 L CB 0.493 42.511 42.059 -0.068 0.000 1.159 118 L HN 0.605 nan 8.230 nan 0.000 0.442 119 I N 5.718 126.279 120.570 -0.015 0.000 2.330 119 I HA 0.317 4.487 4.170 0.001 0.000 0.289 119 I C -0.126 176.164 176.117 0.287 0.000 1.001 119 I CA -0.283 61.094 61.300 0.129 0.000 1.193 119 I CB 0.598 38.677 38.000 0.132 0.000 1.345 119 I HN 0.636 nan 8.210 nan 0.000 0.461 120 N N 6.463 125.325 118.700 0.270 0.000 2.400 120 N HA 0.434 5.174 4.740 0.001 0.000 0.288 120 N C -0.684 174.918 175.510 0.153 0.000 1.024 120 N CA -0.819 52.325 53.050 0.157 0.000 0.894 120 N CB 2.008 40.532 38.487 0.061 0.000 1.173 120 N HN 0.479 nan 8.380 nan 0.000 0.487 121 R N 2.829 123.246 120.500 -0.138 0.000 2.393 121 R HA 0.264 4.604 4.340 0.001 0.000 0.315 121 R C -1.545 174.484 176.300 -0.451 0.000 0.952 121 R CA -0.514 55.370 56.100 -0.361 0.000 0.842 121 R CB 0.624 30.416 30.300 -0.848 0.000 1.163 121 R HN 0.529 nan 8.270 nan 0.000 0.450 122 Y N 2.814 122.979 120.300 -0.224 0.000 2.417 122 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 122 Y C 0.579 176.376 175.900 -0.171 0.000 0.961 122 Y CA -0.423 57.591 58.100 -0.144 0.000 1.215 122 Y CB 1.780 40.190 38.460 -0.085 0.000 1.120 122 Y HN 0.666 nan 8.280 nan 0.000 0.499 123 A N 5.258 128.056 122.820 -0.037 0.000 2.287 123 A HA 0.586 4.906 4.320 0.001 0.000 0.273 123 A C -2.575 175.018 177.584 0.014 0.000 1.091 123 A CA -1.889 50.123 52.037 -0.043 0.000 0.817 123 A CB 0.004 18.973 19.000 -0.052 0.000 1.069 123 A HN 0.485 nan 8.150 nan 0.000 0.492 124 P HA 0.237 nan 4.420 nan 0.000 0.261 124 P C 0.921 178.240 177.300 0.032 0.000 1.183 124 P CA 2.095 65.209 63.100 0.025 0.000 0.761 124 P CB 0.523 32.236 31.700 0.022 0.000 0.785 125 G N 2.351 111.176 108.800 0.041 0.000 2.199 125 G HA2 -0.218 3.743 3.960 0.001 0.000 0.254 125 G HA3 -0.218 3.743 3.960 0.001 0.000 0.254 125 G C 0.465 175.400 174.900 0.059 0.000 0.982 125 G CA -0.032 45.093 45.100 0.042 0.000 0.632 125 G HN 0.841 nan 8.290 nan 0.000 0.529 126 A N 0.504 123.374 122.820 0.083 0.000 2.462 126 A HA 0.614 4.934 4.320 0.001 0.000 0.243 126 A C 0.609 178.309 177.584 0.193 0.000 1.076 126 A CA 1.237 53.341 52.037 0.112 0.000 0.773 126 A CB 0.265 19.321 19.000 0.093 0.000 1.010 126 A HN 1.287 nan 8.150 nan 0.000 0.493 127 K N 0.394 120.886 120.400 0.155 0.000 2.439 127 K HA 0.841 5.161 4.320 0.001 0.000 0.260 127 K C -1.875 174.816 176.600 0.152 0.000 1.032 127 K CA -0.927 55.457 56.287 0.163 0.000 0.882 127 K CB 1.471 34.018 32.500 0.078 0.000 1.420 127 K HN 0.462 nan 8.250 nan 0.000 0.455 128 L N 1.598 122.904 121.223 0.139 0.000 2.555 128 L HA 0.262 4.602 4.340 0.001 0.000 0.264 128 L C -0.768 176.133 176.870 0.052 0.000 0.972 128 L CA 0.025 54.916 54.840 0.084 0.000 0.876 128 L CB 1.816 43.965 42.059 0.150 0.000 1.216 128 L HN 0.911 nan 8.230 nan 0.000 0.415 129 S N 3.975 119.691 115.700 0.027 0.000 2.596 129 S HA 0.456 4.927 4.470 0.001 0.000 0.260 129 S C 0.420 175.063 174.600 0.071 0.000 1.336 129 S CA -0.763 57.451 58.200 0.023 0.000 0.993 129 S CB 0.440 63.645 63.200 0.008 0.000 0.923 129 S HN 0.589 nan 8.310 nan 0.000 0.567 130 L N 3.703 124.941 121.223 0.026 0.000 2.640 130 L HA 0.138 4.478 4.340 0.001 0.000 0.280 130 L C 0.854 177.829 176.870 0.174 0.000 1.229 130 L CA 0.427 55.288 54.840 0.035 0.000 0.919 130 L CB -0.735 41.319 42.059 -0.009 0.000 1.168 130 L HN 0.867 nan 8.230 nan 0.000 0.496 131 H N 2.274 121.295 119.070 -0.081 0.000 2.981 131 H HA 0.483 5.040 4.556 0.000 0.000 0.327 131 H C -1.597 173.453 175.328 -0.463 0.000 1.342 131 H CA -1.137 54.811 56.048 -0.167 0.000 1.123 131 H CB 1.524 31.131 29.762 -0.259 0.000 1.851 131 H HN 0.516 nan 8.280 nan 0.000 0.531 132 Q N 0.363 119.905 119.800 -0.431 0.000 2.345 132 Q HA 0.285 4.626 4.340 0.001 0.000 0.268 132 Q C -1.301 174.644 176.000 -0.092 0.000 1.054 132 Q CA -0.942 54.623 55.803 -0.396 0.000 0.835 132 Q CB 2.126 30.567 28.738 -0.496 0.000 1.339 132 Q HN 0.492 nan 8.270 nan 0.000 0.447 133 D N 2.107 122.516 120.400 0.016 0.000 2.456 133 D HA 0.112 4.753 4.640 0.001 0.000 0.219 133 D C -0.214 176.129 176.300 0.072 0.000 1.126 133 D CA -0.044 53.996 54.000 0.066 0.000 0.890 133 D CB 0.442 41.291 40.800 0.083 0.000 1.025 133 D HN 0.330 nan 8.370 nan 0.000 0.511 134 K N 0.502 120.966 120.400 0.107 0.000 2.826 134 K HA 0.233 4.553 4.320 0.001 0.000 0.206 134 K C -0.414 176.298 176.600 0.187 0.000 1.116 134 K CA -0.448 55.911 56.287 0.120 0.000 1.045 134 K CB 0.774 33.319 32.500 0.076 0.000 0.758 134 K HN -0.048 nan 8.250 nan 0.000 0.465 135 D N 1.459 122.021 120.400 0.271 0.000 2.349 135 D HA 0.027 4.667 4.640 0.001 0.000 0.214 135 D C -0.545 176.018 176.300 0.437 0.000 1.063 135 D CA 0.355 54.568 54.000 0.355 0.000 0.847 135 D CB 0.601 41.640 40.800 0.398 0.000 0.933 135 D HN 0.329 nan 8.370 nan 0.000 0.513 136 E N 0.710 121.106 120.200 0.326 0.000 2.266 136 E HA 0.200 4.550 4.350 0.001 0.000 0.277 136 E C -1.536 175.138 176.600 0.124 0.000 1.018 136 E CA -1.604 54.916 56.400 0.201 0.000 0.840 136 E CB 1.165 30.956 29.700 0.152 0.000 1.082 136 E HN -0.147 nan 8.360 nan 0.000 0.395 137 P HA -0.114 nan 4.420 nan 0.000 0.215 137 P C -0.312 177.021 177.300 0.055 0.000 1.157 137 P CA 1.127 64.263 63.100 0.061 0.000 0.863 137 P CB 0.361 32.083 31.700 0.036 0.000 0.787 138 D N -0.486 119.945 120.400 0.052 0.000 2.453 138 D HA 0.148 4.788 4.640 0.001 0.000 0.238 138 D C 0.789 177.120 176.300 0.052 0.000 1.088 138 D CA -0.255 53.775 54.000 0.050 0.000 0.854 138 D CB 0.973 41.803 40.800 0.050 0.000 1.076 138 D HN -0.051 nan 8.370 nan 0.000 0.533 139 L N 2.997 124.246 121.223 0.045 0.000 2.610 139 L HA 0.037 4.378 4.340 0.001 0.000 0.232 139 L C 2.032 178.910 176.870 0.013 0.000 1.149 139 L CA 0.352 55.210 54.840 0.031 0.000 0.872 139 L CB 0.014 42.091 42.059 0.031 0.000 0.992 139 L HN 0.104 nan 8.230 nan 0.000 0.447 140 R N 0.535 121.050 120.500 0.025 0.000 2.200 140 R HA 0.139 4.480 4.340 0.001 0.000 0.208 140 R C 1.005 177.313 176.300 0.013 0.000 1.033 140 R CA 0.353 56.470 56.100 0.027 0.000 1.000 140 R CB -0.012 30.316 30.300 0.047 0.000 0.906 140 R HN 0.213 nan 8.270 nan 0.000 0.462 141 A N 2.786 125.615 122.820 0.015 0.000 2.409 141 A HA 0.310 4.631 4.320 0.001 0.000 0.262 141 A C -2.118 175.365 177.584 -0.168 0.000 1.113 141 A CA -1.399 50.635 52.037 -0.005 0.000 0.790 141 A CB 0.025 19.111 19.000 0.145 0.000 1.046 141 A HN -0.008 nan 8.150 nan 0.000 0.496 142 P HA 0.444 nan 4.420 nan 0.000 0.279 142 P C -0.733 176.259 177.300 -0.515 0.000 1.282 142 P CA -0.229 62.479 63.100 -0.652 0.000 0.788 142 P CB 0.907 31.887 31.700 -1.199 0.000 1.139 143 I N -0.120 120.260 120.570 -0.317 0.000 2.466 143 I HA 0.223 4.394 4.170 0.001 0.000 0.289 143 I C -0.404 175.665 176.117 -0.080 0.000 1.026 143 I CA -1.128 60.131 61.300 -0.068 0.000 1.078 143 I CB 2.283 40.317 38.000 0.057 0.000 1.249 143 I HN -0.045 nan 8.210 nan 0.000 0.429 144 V N 5.112 125.039 119.914 0.022 0.000 2.350 144 V HA 0.272 4.392 4.120 0.001 0.000 0.276 144 V C 0.206 176.416 176.094 0.194 0.000 1.028 144 V CA -0.254 62.059 62.300 0.022 0.000 0.860 144 V CB 1.480 33.322 31.823 0.033 0.000 0.990 144 V HN 0.757 nan 8.190 nan 0.000 0.453 145 S N 4.846 120.590 115.700 0.073 0.000 2.437 145 S HA 0.708 5.179 4.470 0.001 0.000 0.305 145 S C -0.781 173.845 174.600 0.043 0.000 1.109 145 S CA -0.490 57.775 58.200 0.107 0.000 1.099 145 S CB 1.286 64.588 63.200 0.170 0.000 1.004 145 S HN 0.470 nan 8.310 nan 0.000 0.475 146 V N 4.743 124.703 119.914 0.077 0.000 2.407 146 V HA 0.464 4.584 4.120 0.001 0.000 0.291 146 V C -0.156 175.954 176.094 0.028 0.000 1.018 146 V CA -0.733 61.591 62.300 0.040 0.000 0.842 146 V CB 1.625 33.488 31.823 0.068 0.000 0.996 146 V HN 0.888 nan 8.190 nan 0.000 0.426 147 S N 6.064 121.767 115.700 0.006 0.000 2.508 147 S HA 0.801 5.271 4.470 0.001 0.000 0.284 147 S C -0.477 174.119 174.600 -0.006 0.000 1.192 147 S CA -0.456 57.756 58.200 0.020 0.000 1.070 147 S CB 0.879 64.083 63.200 0.007 0.000 1.004 147 S HN 0.526 nan 8.310 nan 0.000 0.493 148 L N 2.234 123.491 121.223 0.057 0.000 2.431 148 L HA 0.748 5.088 4.340 0.001 0.000 0.266 148 L C 0.668 177.595 176.870 0.094 0.000 0.978 148 L CA -0.455 54.443 54.840 0.096 0.000 0.822 148 L CB 1.807 43.961 42.059 0.158 0.000 1.310 148 L HN 0.929 nan 8.230 nan 0.000 0.409 149 G N 2.050 110.847 108.800 -0.005 0.000 2.503 149 G HA2 -0.203 3.757 3.960 0.001 0.000 0.235 149 G HA3 -0.203 3.757 3.960 0.001 0.000 0.235 149 G C -0.451 174.267 174.900 -0.303 0.000 1.179 149 G CA -0.677 44.135 45.100 -0.481 0.000 0.944 149 G HN 0.484 nan 8.290 nan 0.000 0.580 150 L N 3.461 124.601 121.223 -0.139 0.000 2.514 150 L HA 0.275 4.615 4.340 0.001 0.000 0.280 150 L C -1.164 175.704 176.870 -0.005 0.000 1.223 150 L CA -1.030 53.798 54.840 -0.020 0.000 0.864 150 L CB 0.325 42.370 42.059 -0.022 0.000 1.118 150 L HN 0.486 nan 8.230 nan 0.000 0.494 151 P HA 0.235 nan 4.420 nan 0.000 0.275 151 P C -1.254 176.044 177.300 -0.003 0.000 1.228 151 P CA -0.344 62.774 63.100 0.029 0.000 0.786 151 P CB 1.440 33.172 31.700 0.053 0.000 0.927 152 A N 3.375 126.189 122.820 -0.010 0.000 2.475 152 A HA 0.644 4.964 4.320 0.001 0.000 0.301 152 A C -0.451 177.157 177.584 0.040 0.000 1.059 152 A CA -0.911 51.106 52.037 -0.033 0.000 0.710 152 A CB 1.019 19.925 19.000 -0.155 0.000 1.288 152 A HN 0.449 nan 8.150 nan 0.000 0.408 153 I N 1.999 122.596 120.570 0.046 0.000 2.301 153 I HA 0.223 4.394 4.170 0.001 0.000 0.292 153 I C -0.634 175.572 176.117 0.147 0.000 1.046 153 I CA -0.018 61.342 61.300 0.100 0.000 1.282 153 I CB 0.461 38.497 38.000 0.059 0.000 1.409 153 I HN 0.633 nan 8.210 nan 0.000 0.484 154 F N 7.201 127.201 119.950 0.082 0.000 2.404 154 F HA 0.341 4.869 4.527 0.001 0.000 0.345 154 F C 0.142 176.058 175.800 0.193 0.000 1.110 154 F CA -0.262 57.819 58.000 0.136 0.000 1.130 154 F CB 0.820 39.938 39.000 0.198 0.000 1.129 154 F HN 0.459 nan 8.300 nan 0.000 0.500 155 Q N 6.700 126.365 119.800 -0.225 0.000 2.340 155 Q HA 0.568 4.909 4.340 0.001 0.000 0.268 155 Q C -1.762 174.148 176.000 -0.150 0.000 1.031 155 Q CA -0.845 54.892 55.803 -0.110 0.000 0.804 155 Q CB 2.323 30.980 28.738 -0.135 0.000 1.286 155 Q HN 0.655 nan 8.270 nan 0.000 0.448 156 F N -0.689 119.207 119.950 -0.091 0.000 2.576 156 F HA 0.912 5.440 4.527 0.000 0.000 0.313 156 F C -0.135 175.621 175.800 -0.074 0.000 1.078 156 F CA -0.776 57.199 58.000 -0.041 0.000 0.921 156 F CB 1.626 40.734 39.000 0.179 0.000 1.232 156 F HN 0.666 nan 8.300 nan 0.000 0.459 157 G N 0.638 109.424 108.800 -0.023 0.000 3.414 157 G HA2 0.672 4.632 3.960 0.001 0.000 0.196 157 G HA3 0.672 4.632 3.960 0.001 0.000 0.196 157 G C -0.401 174.171 174.900 -0.546 0.000 1.486 157 G CA -0.292 44.669 45.100 -0.231 0.000 0.811 157 G HN 1.099 nan 8.290 nan 0.000 0.704 158 G N -1.496 107.061 108.800 -0.405 0.000 3.214 158 G HA2 0.417 4.377 3.960 0.001 0.000 0.188 158 G HA3 0.417 4.377 3.960 0.001 0.000 0.188 158 G C 0.764 175.672 174.900 0.014 0.000 1.126 158 G CA -0.230 44.546 45.100 -0.540 0.000 0.796 158 G HN 0.355 nan 8.290 nan 0.000 0.631 159 L N -0.080 121.209 121.223 0.111 0.000 2.072 159 L HA 0.214 4.554 4.340 0.001 0.000 0.205 159 L C 1.330 178.375 176.870 0.293 0.000 1.079 159 L CA 0.975 55.950 54.840 0.224 0.000 0.752 159 L CB -0.308 41.851 42.059 0.167 0.000 0.906 159 L HN 0.165 nan 8.230 nan 0.000 0.436 160 K N -0.477 120.011 120.400 0.147 0.000 2.106 160 K HA 0.235 4.555 4.320 0.001 0.000 0.246 160 K C 0.712 177.174 176.600 -0.229 0.000 0.987 160 K CA -0.628 55.686 56.287 0.045 0.000 0.904 160 K CB 1.462 33.953 32.500 -0.016 0.000 1.071 160 K HN -0.139 nan 8.250 nan 0.000 0.453 161 R N 0.732 120.936 120.500 -0.493 0.000 2.236 161 R HA 0.013 4.354 4.340 0.001 0.000 0.208 161 R C 0.565 176.635 176.300 -0.383 0.000 1.036 161 R CA 0.777 56.418 56.100 -0.765 0.000 1.001 161 R CB 0.177 30.070 30.300 -0.678 0.000 0.896 161 R HN 0.503 nan 8.270 nan 0.000 0.464 162 N N 0.804 119.361 118.700 -0.239 0.000 2.235 162 N HA -0.007 4.733 4.740 0.001 0.000 0.209 162 N C -0.869 174.558 175.510 -0.138 0.000 1.122 162 N CA 0.081 53.034 53.050 -0.162 0.000 0.845 162 N CB 0.536 38.954 38.487 -0.115 0.000 1.004 162 N HN 0.119 nan 8.380 nan 0.000 0.499 163 D N 1.558 121.864 120.400 -0.156 0.000 2.341 163 D HA 0.217 4.857 4.640 0.001 0.000 0.245 163 D C -2.222 173.985 176.300 -0.155 0.000 1.106 163 D CA -1.102 52.813 54.000 -0.140 0.000 0.905 163 D CB 0.674 41.385 40.800 -0.148 0.000 1.202 163 D HN -0.030 nan 8.370 nan 0.000 0.426 164 P HA 0.022 nan 4.420 nan 0.000 0.263 164 P C -0.692 176.488 177.300 -0.199 0.000 1.195 164 P CA -0.119 62.892 63.100 -0.148 0.000 0.762 164 P CB 0.398 32.025 31.700 -0.122 0.000 0.799 165 L N 4.200 125.305 121.223 -0.197 0.000 2.326 165 L HA 0.309 4.650 4.340 0.001 0.000 0.278 165 L C 0.815 177.500 176.870 -0.307 0.000 1.092 165 L CA 0.236 54.925 54.840 -0.251 0.000 0.810 165 L CB 0.190 42.134 42.059 -0.192 0.000 1.153 165 L HN 0.365 nan 8.230 nan 0.000 0.439 166 K N 3.264 123.346 120.400 -0.529 0.000 2.259 166 K HA 0.565 4.885 4.320 0.001 0.000 0.252 166 K C -0.560 175.740 176.600 -0.500 0.000 0.936 166 K CA -0.846 55.087 56.287 -0.590 0.000 0.810 166 K CB 2.422 34.374 32.500 -0.913 0.000 1.143 166 K HN 0.432 nan 8.250 nan 0.000 0.427 167 R N 1.542 121.935 120.500 -0.179 0.000 2.474 167 R HA 0.537 4.877 4.340 0.001 0.000 0.295 167 R C -1.214 175.201 176.300 0.193 0.000 0.980 167 R CA -0.799 55.315 56.100 0.023 0.000 0.934 167 R CB 0.917 31.226 30.300 0.014 0.000 1.101 167 R HN 0.270 nan 8.270 nan 0.000 0.469 168 L N 3.208 124.631 121.223 0.334 0.000 2.516 168 L HA 0.380 4.720 4.340 0.001 0.000 0.267 168 L C -1.740 175.290 176.870 0.266 0.000 0.957 168 L CA -0.690 54.362 54.840 0.352 0.000 0.860 168 L CB 1.850 44.242 42.059 0.556 0.000 1.265 168 L HN 0.497 nan 8.230 nan 0.000 0.403 169 L N 5.366 126.687 121.223 0.163 0.000 2.319 169 L HA 0.496 4.837 4.340 0.001 0.000 0.280 169 L C -1.082 175.844 176.870 0.093 0.000 1.099 169 L CA 0.339 55.250 54.840 0.119 0.000 0.828 169 L CB 0.610 42.718 42.059 0.081 0.000 1.150 169 L HN 0.554 nan 8.230 nan 0.000 0.442 170 L N 5.756 127.029 121.223 0.082 0.000 2.298 170 L HA 0.499 4.839 4.340 0.001 0.000 0.284 170 L C -0.043 176.850 176.870 0.038 0.000 1.013 170 L CA -0.430 54.434 54.840 0.039 0.000 0.824 170 L CB 1.319 43.394 42.059 0.027 0.000 1.221 170 L HN 0.664 nan 8.230 nan 0.000 0.418 171 E N 0.916 121.143 120.200 0.045 0.000 2.285 171 E HA 0.252 4.602 4.350 0.001 0.000 0.254 171 E C -0.453 176.206 176.600 0.097 0.000 1.011 171 E CA -0.945 55.503 56.400 0.080 0.000 0.873 171 E CB 1.254 31.013 29.700 0.097 0.000 1.229 171 E HN 0.454 nan 8.360 nan 0.000 0.422 172 H N 0.123 119.221 119.070 0.047 0.000 3.107 172 H HA -0.052 4.504 4.556 0.000 0.000 0.301 172 H C 0.790 176.189 175.328 0.119 0.000 0.981 172 H CA 1.788 57.864 56.048 0.048 0.000 1.443 172 H CB 0.068 29.882 29.762 0.087 0.000 1.479 172 H HN 0.808 nan 8.280 nan 0.000 0.564 173 G N 4.679 113.279 108.800 -0.333 0.000 2.217 173 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 173 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 173 G C -0.089 174.795 174.900 -0.026 0.000 0.990 173 G CA 0.195 45.179 45.100 -0.193 0.000 0.627 173 G HN 0.660 nan 8.290 nan 0.000 0.522 174 D N 0.621 121.011 120.400 -0.017 0.000 2.425 174 D HA 0.460 5.101 4.640 0.001 0.000 0.247 174 D C 0.352 176.624 176.300 -0.048 0.000 1.147 174 D CA 0.332 54.320 54.000 -0.019 0.000 0.879 174 D CB 1.749 42.528 40.800 -0.035 0.000 1.179 174 D HN 0.233 nan 8.370 nan 0.000 0.456 175 V N 2.876 122.745 119.914 -0.076 0.000 2.487 175 V HA 0.410 4.530 4.120 0.001 0.000 0.298 175 V C -0.058 175.849 176.094 -0.312 0.000 1.028 175 V CA -0.787 61.423 62.300 -0.149 0.000 0.860 175 V CB 2.119 33.866 31.823 -0.126 0.000 0.991 175 V HN 0.246 nan 8.190 nan 0.000 0.427 176 V N 5.060 124.724 119.914 -0.417 0.000 2.531 176 V HA 0.438 4.558 4.120 0.001 0.000 0.301 176 V C -0.318 175.291 176.094 -0.807 0.000 1.034 176 V CA -0.716 61.137 62.300 -0.746 0.000 0.865 176 V CB 2.075 33.196 31.823 -1.170 0.000 0.995 176 V HN 0.579 nan 8.190 nan 0.000 0.424 177 V N 3.941 123.416 119.914 -0.732 0.000 2.320 177 V HA 0.269 4.389 4.120 0.001 0.000 0.265 177 V C -0.602 175.119 176.094 -0.623 0.000 1.048 177 V CA -0.419 61.531 62.300 -0.583 0.000 0.865 177 V CB 0.507 32.068 31.823 -0.437 0.000 1.043 177 V HN 0.930 nan 8.190 nan 0.000 0.474 178 W N 4.216 125.293 121.300 -0.372 0.000 2.290 178 W HA 0.596 5.256 4.660 0.001 0.000 0.408 178 W C 0.944 177.235 176.519 -0.379 0.000 0.966 178 W CA -0.228 56.898 57.345 -0.366 0.000 1.579 178 W CB 0.696 29.939 29.460 -0.361 0.000 1.662 178 W HN 0.691 nan 8.180 nan 0.000 0.341 179 G N 0.609 109.311 108.800 -0.162 0.000 2.932 179 G HA2 0.661 4.621 3.960 0.001 0.000 0.283 179 G HA3 0.661 4.621 3.960 0.001 0.000 0.283 179 G C 0.545 175.400 174.900 -0.075 0.000 1.336 179 G CA -0.114 44.887 45.100 -0.165 0.000 1.056 179 G HN 0.758 nan 8.290 nan 0.000 0.522 180 G N -0.338 108.451 108.800 -0.018 0.000 2.611 180 G HA2 -0.357 3.604 3.960 0.001 0.000 0.301 180 G HA3 -0.357 3.604 3.960 0.001 0.000 0.301 180 G C 1.114 175.941 174.900 -0.122 0.000 1.233 180 G CA 1.090 46.163 45.100 -0.044 0.000 0.993 180 G HN 0.873 nan 8.290 nan 0.000 0.553 181 E N 0.318 120.412 120.200 -0.177 0.000 2.106 181 E HA -0.070 4.280 4.350 0.001 0.000 0.192 181 E C 2.883 179.048 176.600 -0.725 0.000 0.984 181 E CA 1.785 58.006 56.400 -0.298 0.000 0.806 181 E CB -0.234 29.348 29.700 -0.197 0.000 0.750 181 E HN 0.690 nan 8.360 nan 0.000 0.458 182 S N 0.436 115.666 115.700 -0.784 0.000 2.465 182 S HA -0.196 4.274 4.470 0.001 0.000 0.241 182 S C 1.868 176.189 174.600 -0.464 0.000 1.000 182 S CA 1.065 58.719 58.200 -0.911 0.000 0.964 182 S CB -0.213 62.840 63.200 -0.246 0.000 0.763 182 S HN 0.112 nan 8.310 nan 0.000 0.512 183 R N 1.465 121.793 120.500 -0.287 0.000 2.148 183 R HA 0.190 4.531 4.340 0.001 0.000 0.227 183 R C 1.736 177.950 176.300 -0.144 0.000 1.103 183 R CA 1.325 57.321 56.100 -0.173 0.000 0.983 183 R CB -0.703 29.523 30.300 -0.122 0.000 0.874 183 R HN 0.585 nan 8.270 nan 0.000 0.451 184 L N -0.487 120.658 121.223 -0.130 0.000 2.607 184 L HA 0.283 4.623 4.340 0.001 0.000 0.228 184 L C 0.268 177.221 176.870 0.139 0.000 1.123 184 L CA -0.521 54.314 54.840 -0.008 0.000 0.890 184 L CB -0.151 41.927 42.059 0.031 0.000 1.103 184 L HN -0.003 nan 8.230 nan 0.000 0.468 185 F N -0.286 119.643 119.950 -0.036 0.000 2.506 185 F HA 0.031 4.559 4.527 0.000 0.000 0.351 185 F C 0.499 176.319 175.800 0.033 0.000 1.136 185 F CA -0.857 57.162 58.000 0.032 0.000 1.298 185 F CB 0.377 39.422 39.000 0.075 0.000 1.145 185 F HN -0.127 nan 8.300 nan 0.000 0.593 186 Y N 2.921 123.319 120.300 0.163 0.000 2.442 186 Y HA 0.092 4.643 4.550 0.000 0.000 0.330 186 Y C 0.705 176.578 175.900 -0.046 0.000 1.129 186 Y CA 0.082 58.169 58.100 -0.021 0.000 1.365 186 Y CB 0.086 38.501 38.460 -0.075 0.000 1.233 186 Y HN 0.366 nan 8.280 nan 0.000 0.529 187 H N 1.064 119.988 119.070 -0.244 0.000 2.990 187 H HA 0.895 5.452 4.556 0.001 0.000 0.343 187 H C -0.682 174.343 175.328 -0.506 0.000 1.270 187 H CA -1.148 54.629 56.048 -0.452 0.000 1.118 187 H CB 1.692 31.096 29.762 -0.597 0.000 1.861 187 H HN 0.753 nan 8.280 nan 0.000 0.544 188 G N 0.015 108.496 108.800 -0.530 0.000 2.488 188 G HA2 0.412 4.372 3.960 0.001 0.000 0.301 188 G HA3 0.412 4.372 3.960 0.001 0.000 0.301 188 G C -1.923 172.798 174.900 -0.297 0.000 1.339 188 G CA -0.748 44.186 45.100 -0.276 0.000 0.803 188 G HN 0.462 nan 8.290 nan 0.000 0.482 189 I N 0.889 121.417 120.570 -0.069 0.000 2.465 189 I HA 0.351 4.522 4.170 0.001 0.000 0.291 189 I C 0.147 176.260 176.117 -0.007 0.000 1.014 189 I CA -0.519 60.760 61.300 -0.034 0.000 1.093 189 I CB 1.613 39.600 38.000 -0.023 0.000 1.267 189 I HN 0.559 nan 8.210 nan 0.000 0.431 190 Q N 5.714 125.503 119.800 -0.018 0.000 2.368 190 Q HA 0.284 4.625 4.340 0.001 0.000 0.237 190 Q C -2.199 173.808 176.000 0.012 0.000 0.987 190 Q CA -1.543 54.257 55.803 -0.004 0.000 0.896 190 Q CB 0.352 29.086 28.738 -0.007 0.000 1.241 190 Q HN 0.280 nan 8.270 nan 0.000 0.485 191 P HA -0.134 nan 4.420 nan 0.000 0.257 191 P C -0.843 176.473 177.300 0.027 0.000 1.162 191 P CA 0.227 63.348 63.100 0.036 0.000 0.762 191 P CB 0.169 31.885 31.700 0.026 0.000 0.753 192 L N 5.168 126.415 121.223 0.040 0.000 2.562 192 L HA -0.010 4.331 4.340 0.001 0.000 0.271 192 L C 0.567 177.450 176.870 0.023 0.000 1.167 192 L CA 0.631 55.483 54.840 0.019 0.000 0.917 192 L CB -0.305 41.778 42.059 0.040 0.000 1.187 192 L HN 0.245 nan 8.230 nan 0.000 0.482 193 K N 4.672 125.082 120.400 0.017 0.000 2.401 193 K HA 0.375 4.695 4.320 0.001 0.000 0.278 193 K C 0.225 176.843 176.600 0.029 0.000 1.018 193 K CA -0.094 56.207 56.287 0.024 0.000 0.981 193 K CB 0.538 33.053 32.500 0.024 0.000 0.933 193 K HN 0.796 nan 8.250 nan 0.000 0.477 194 A N 1.994 124.834 122.820 0.033 0.000 2.466 194 A HA 0.535 4.856 4.320 0.001 0.000 0.238 194 A C 0.612 178.230 177.584 0.057 0.000 1.074 194 A CA 0.736 52.798 52.037 0.042 0.000 0.774 194 A CB 0.228 19.252 19.000 0.040 0.000 1.015 194 A HN 0.845 nan 8.150 nan 0.000 0.498 195 G N -0.991 107.856 108.800 0.079 0.000 2.323 195 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 195 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 195 G C -1.519 173.494 174.900 0.187 0.000 1.278 195 G CA -0.269 44.901 45.100 0.117 0.000 0.860 195 G HN 1.427 nan 8.290 nan 0.000 0.504 196 F N 0.839 120.808 119.950 0.032 0.000 2.565 196 F HA 0.791 5.319 4.527 0.000 0.000 0.313 196 F C -0.826 175.006 175.800 0.053 0.000 1.091 196 F CA -0.747 57.274 58.000 0.035 0.000 0.915 196 F CB 2.291 41.296 39.000 0.009 0.000 1.208 196 F HN 0.657 nan 8.300 nan 0.000 0.453 197 H N 6.446 124.896 119.070 -1.034 0.000 2.759 197 H HA 0.354 4.910 4.556 0.001 0.000 0.354 197 H C -2.443 172.174 175.328 -1.185 0.000 1.074 197 H CA -1.995 53.576 56.048 -0.795 0.000 1.226 197 H CB 2.899 32.419 29.762 -0.403 0.000 1.648 197 H HN 0.334 nan 8.280 nan 0.000 0.529 198 P HA -0.088 nan 4.420 nan 0.000 0.218 198 P C 1.333 178.546 177.300 -0.144 0.000 1.148 198 P CA 1.145 63.994 63.100 -0.418 0.000 0.822 198 P CB 0.440 32.002 31.700 -0.232 0.000 0.784 199 L N -2.189 119.054 121.223 0.034 0.000 2.357 199 L HA 0.073 4.413 4.340 0.001 0.000 0.211 199 L C 1.979 178.918 176.870 0.115 0.000 1.075 199 L CA 1.585 56.491 54.840 0.110 0.000 0.830 199 L CB -0.886 41.261 42.059 0.146 0.000 0.996 199 L HN 0.067 nan 8.230 nan 0.000 0.467 200 T N -4.330 110.275 114.554 0.085 0.000 3.010 200 T HA 0.220 4.571 4.350 0.001 0.000 0.257 200 T C 1.330 176.019 174.700 -0.018 0.000 1.020 200 T CA -0.206 61.933 62.100 0.065 0.000 0.938 200 T CB 0.755 69.613 68.868 -0.016 0.000 1.049 200 T HN 0.004 nan 8.240 nan 0.000 0.522 201 I N 2.136 122.640 120.570 -0.109 0.000 4.828 201 I HA -0.284 3.886 4.170 0.001 0.000 0.040 201 I C 0.572 176.664 176.117 -0.042 0.000 0.633 201 I CA 2.434 63.692 61.300 -0.070 0.000 0.495 201 I CB -1.887 36.180 38.000 0.112 0.000 0.501 201 I HN 0.667 nan 8.210 nan 0.000 0.152 202 D N 1.018 121.415 120.400 -0.006 0.000 2.594 202 D HA 0.312 4.952 4.640 0.001 0.000 0.256 202 D C 0.260 176.527 176.300 -0.054 0.000 1.393 202 D CA 0.444 54.451 54.000 0.011 0.000 0.797 202 D CB -0.300 40.535 40.800 0.059 0.000 1.110 202 D HN 0.669 nan 8.370 nan 0.000 0.495 203 C N -0.839 118.380 119.300 -0.136 0.000 3.161 203 C HA 0.882 5.342 4.460 0.001 0.000 0.330 203 C C -0.480 174.347 174.990 -0.272 0.000 1.396 203 C CA -1.068 57.817 59.018 -0.222 0.000 1.536 203 C CB 2.138 29.655 27.740 -0.372 0.000 1.978 203 C HN 0.258 nan 8.230 nan 0.000 0.454 204 R N 0.212 120.554 120.500 -0.264 0.000 2.686 204 R HA 0.642 4.983 4.340 0.001 0.000 0.286 204 R C -2.067 174.123 176.300 -0.183 0.000 0.969 204 R CA -0.335 55.662 56.100 -0.171 0.000 0.898 204 R CB 1.470 31.734 30.300 -0.059 0.000 1.183 204 R HN 0.885 nan 8.270 nan 0.000 0.456 205 Y N 1.615 121.976 120.300 0.101 0.000 2.468 205 Y HA 0.393 4.943 4.550 0.000 0.000 0.342 205 Y C 0.222 176.209 175.900 0.145 0.000 1.021 205 Y CA -0.752 57.429 58.100 0.136 0.000 1.079 205 Y CB 2.200 40.725 38.460 0.108 0.000 1.226 205 Y HN 0.503 nan 8.280 nan 0.000 0.460 206 N N 3.327 122.248 118.700 0.368 0.000 2.310 206 N HA 0.420 5.160 4.740 0.001 0.000 0.292 206 N C -2.165 173.434 175.510 0.148 0.000 1.049 206 N CA -0.398 52.797 53.050 0.240 0.000 0.849 206 N CB 1.385 40.051 38.487 0.299 0.000 1.532 206 N HN 0.677 nan 8.380 nan 0.000 0.479 207 L N 2.402 123.640 121.223 0.026 0.000 2.313 207 L HA 0.467 4.808 4.340 0.001 0.000 0.283 207 L C 0.113 176.898 176.870 -0.142 0.000 1.013 207 L CA -0.746 53.998 54.840 -0.159 0.000 0.816 207 L CB 1.751 43.583 42.059 -0.379 0.000 1.236 207 L HN 0.533 nan 8.230 nan 0.000 0.419 208 T N -0.811 113.631 114.554 -0.186 0.000 2.809 208 T HA 0.558 4.908 4.350 0.001 0.000 0.296 208 T C -0.514 174.116 174.700 -0.117 0.000 1.015 208 T CA -0.469 61.602 62.100 -0.048 0.000 0.954 208 T CB 0.275 69.161 68.868 0.029 0.000 0.950 208 T HN 0.095 nan 8.240 nan 0.000 0.450 209 F N 2.719 122.737 119.950 0.112 0.000 2.420 209 F HA 0.625 5.152 4.527 0.001 0.000 0.352 209 F C 1.062 177.020 175.800 0.264 0.000 1.108 209 F CA -0.729 57.370 58.000 0.166 0.000 1.162 209 F CB 0.999 40.127 39.000 0.213 0.000 1.118 209 F HN 0.382 nan 8.300 nan 0.000 0.510 210 R N 1.154 121.855 120.500 0.335 0.000 2.795 210 R HA 0.375 4.715 4.340 0.001 0.000 0.275 210 R C -1.128 175.232 176.300 0.099 0.000 0.981 210 R CA -1.034 55.230 56.100 0.273 0.000 0.917 210 R CB 1.591 31.997 30.300 0.177 0.000 1.202 210 R HN 0.537 nan 8.270 nan 0.000 0.469 211 Q N 1.199 121.067 119.800 0.113 0.000 2.509 211 Q HA 0.354 4.694 4.340 0.001 0.000 0.230 211 Q C -0.180 175.759 176.000 -0.102 0.000 1.089 211 Q CA -0.214 55.574 55.803 -0.024 0.000 0.901 211 Q CB 1.189 29.979 28.738 0.086 0.000 1.208 211 Q HN 0.858 nan 8.270 nan 0.000 0.529 212 A N 2.619 125.280 122.820 -0.266 0.000 2.044 212 A HA 0.246 4.567 4.320 0.001 0.000 0.213 212 A C 1.037 178.454 177.584 -0.279 0.000 1.169 212 A CA 0.543 52.259 52.037 -0.534 0.000 0.724 212 A CB 0.196 18.483 19.000 -1.188 0.000 0.840 212 A HN 0.661 nan 8.150 nan 0.000 0.463 213 G N -0.466 108.243 108.800 -0.151 0.000 2.406 213 G HA2 0.579 4.539 3.960 0.001 0.000 0.251 213 G HA3 0.579 4.539 3.960 0.001 0.000 0.251 213 G C -0.240 174.635 174.900 -0.042 0.000 1.271 213 G CA 0.785 45.841 45.100 -0.072 0.000 0.859 213 G HN 0.944 nan 8.290 nan 0.000 0.540 214 K N 0.000 120.389 120.400 -0.018 0.000 2.780 214 K HA 0.000 4.320 4.320 0.001 0.000 0.191 214 K CA 0.000 nan 56.287 nan 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543