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 3csl_1_C DATA FIRST_RESID 1 DATA SEQUENCE PAFSVNYDSS FGGYSIHDYL GQWASTFGXX XXXXXXXXDA NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAHTLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AAT 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.089 0.000 1.155 1 P CA 0.000 63.141 63.100 0.068 0.000 0.800 1 P CB 0.000 31.741 31.700 0.069 0.000 0.726 2 A N 1.979 124.860 122.820 0.102 0.000 2.456 2 A HA 0.594 4.914 4.320 0.000 0.000 0.288 2 A C -0.967 176.718 177.584 0.168 0.000 1.042 2 A CA -0.724 51.398 52.037 0.141 0.000 0.738 2 A CB 0.698 19.764 19.000 0.110 0.000 1.266 2 A HN 0.496 nan 8.150 nan 0.000 0.407 3 F N 3.422 123.434 119.950 0.104 0.000 2.629 3 F HA 0.385 4.912 4.527 0.000 0.000 0.377 3 F C 0.898 176.738 175.800 0.068 0.000 1.101 3 F CA 1.931 59.991 58.000 0.100 0.000 1.301 3 F CB 0.665 39.745 39.000 0.132 0.000 1.062 3 F HN 0.820 nan 8.300 nan 0.000 0.583 4 S N 4.648 119.932 115.700 -0.692 0.000 2.840 4 S HA 0.840 5.310 4.470 0.000 0.000 0.307 4 S C -1.005 173.242 174.600 -0.589 0.000 1.180 4 S CA -0.451 57.484 58.200 -0.441 0.000 0.846 4 S CB 1.675 64.758 63.200 -0.196 0.000 1.233 4 S HN 1.304 nan 8.310 nan 0.000 0.548 5 V N 1.172 120.929 119.914 -0.261 0.000 2.871 5 V HA 0.618 4.738 4.120 0.000 0.000 0.283 5 V C -2.268 173.781 176.094 -0.075 0.000 1.422 5 V CA -0.379 61.807 62.300 -0.190 0.000 0.943 5 V CB 1.766 33.545 31.823 -0.072 0.000 1.125 5 V HN 1.149 nan 8.190 nan 0.000 0.440 6 N N 4.553 123.166 118.700 -0.144 0.000 2.292 6 N HA 0.889 5.629 4.740 0.000 0.000 0.303 6 N C -1.304 174.101 175.510 -0.175 0.000 1.140 6 N CA -0.070 52.876 53.050 -0.174 0.000 0.788 6 N CB 2.087 40.459 38.487 -0.192 0.000 1.361 6 N HN 0.860 nan 8.380 nan 0.000 0.489 7 Y N -1.682 118.437 120.300 -0.302 0.000 2.713 7 Y HA 0.438 4.988 4.550 0.000 0.000 0.335 7 Y C -1.208 174.584 175.900 -0.181 0.000 1.222 7 Y CA -1.290 56.567 58.100 -0.404 0.000 1.061 7 Y CB 0.378 38.411 38.460 -0.711 0.000 1.314 7 Y HN 0.295 nan 8.280 nan 0.000 0.453 8 D N 0.043 120.514 120.400 0.120 0.000 2.313 8 D HA 0.316 4.956 4.640 0.000 0.000 0.247 8 D C 0.666 177.079 176.300 0.188 0.000 1.094 8 D CA 0.036 54.118 54.000 0.137 0.000 0.925 8 D CB 2.001 42.948 40.800 0.245 0.000 1.188 8 D HN 0.632 nan 8.370 nan 0.000 0.430 9 S N 0.307 116.038 115.700 0.051 0.000 2.440 9 S HA -0.160 4.310 4.470 0.000 0.000 0.238 9 S C 1.791 176.423 174.600 0.054 0.000 1.010 9 S CA 1.189 59.430 58.200 0.069 0.000 0.972 9 S CB -0.262 62.944 63.200 0.010 0.000 0.774 9 S HN 0.612 nan 8.310 nan 0.000 0.501 10 S N 0.359 116.006 115.700 -0.089 0.000 2.522 10 S HA 0.100 4.570 4.470 0.000 0.000 0.227 10 S C 0.951 175.403 174.600 -0.247 0.000 0.986 10 S CA 0.332 58.378 58.200 -0.256 0.000 0.929 10 S CB -0.448 62.446 63.200 -0.509 0.000 0.769 10 S HN 0.472 nan 8.310 nan 0.000 0.529 11 F N 1.686 121.728 119.950 0.153 0.000 2.653 11 F HA 0.479 5.006 4.527 0.000 0.000 0.304 11 F C 2.193 178.077 175.800 0.139 0.000 1.092 11 F CA -0.598 57.488 58.000 0.144 0.000 1.279 11 F CB -0.385 38.405 39.000 -0.350 0.000 1.044 11 F HN 0.272 nan 8.300 nan 0.000 0.564 12 G N 0.578 109.542 108.800 0.274 0.000 2.440 12 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 12 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 12 G C 1.990 176.990 174.900 0.167 0.000 1.154 12 G CA 1.014 46.231 45.100 0.197 0.000 0.767 12 G HN 0.478 nan 8.290 nan 0.000 0.552 13 G N -0.635 108.258 108.800 0.154 0.000 2.430 13 G HA2 0.074 4.034 3.960 0.000 0.000 0.216 13 G HA3 0.074 4.034 3.960 0.000 0.000 0.216 13 G C 0.489 175.435 174.900 0.076 0.000 1.146 13 G CA -0.277 44.857 45.100 0.057 0.000 0.793 13 G HN 0.364 nan 8.290 nan 0.000 0.537 14 Y N 1.877 122.290 120.300 0.189 0.000 2.702 14 Y HA 0.232 4.782 4.550 0.000 0.000 0.336 14 Y C 1.334 177.361 175.900 0.211 0.000 1.235 14 Y CA -0.061 58.194 58.100 0.258 0.000 1.492 14 Y CB 0.697 39.423 38.460 0.444 0.000 1.308 14 Y HN 0.118 nan 8.280 nan 0.000 0.589 15 S N 2.434 118.302 115.700 0.279 0.000 2.616 15 S HA 0.309 4.779 4.470 0.000 0.000 0.277 15 S C 0.994 175.628 174.600 0.057 0.000 1.234 15 S CA -0.830 57.419 58.200 0.081 0.000 1.028 15 S CB 0.730 63.972 63.200 0.070 0.000 0.988 15 S HN 0.681 nan 8.310 nan 0.000 0.522 16 I N 1.249 121.663 120.570 -0.260 0.000 2.248 16 I HA -0.263 3.907 4.170 0.000 0.000 0.248 16 I C 2.742 178.899 176.117 0.067 0.000 1.107 16 I CA 1.874 63.029 61.300 -0.242 0.000 1.373 16 I CB -0.645 37.187 38.000 -0.280 0.000 1.055 16 I HN 0.867 nan 8.210 nan 0.000 0.418 17 H N 1.336 120.403 119.070 -0.005 0.000 2.353 17 H HA -0.176 4.380 4.556 0.000 0.000 0.300 17 H C 1.619 176.998 175.328 0.085 0.000 1.090 17 H CA 1.928 57.989 56.048 0.022 0.000 1.327 17 H CB 0.035 29.800 29.762 0.004 0.000 1.383 17 H HN 0.309 nan 8.280 nan 0.000 0.508 18 D N -0.075 120.472 120.400 0.245 0.000 2.097 18 D HA -0.171 4.469 4.640 0.000 0.000 0.195 18 D C 2.053 178.485 176.300 0.220 0.000 0.989 18 D CA 1.128 55.291 54.000 0.271 0.000 0.827 18 D CB -0.768 40.284 40.800 0.420 0.000 0.966 18 D HN 0.448 nan 8.370 nan 0.000 0.456 19 Y N 0.982 121.368 120.300 0.144 0.000 2.133 19 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 19 Y C 1.984 177.854 175.900 -0.050 0.000 1.134 19 Y CA 1.087 59.200 58.100 0.023 0.000 1.133 19 Y CB -0.364 38.101 38.460 0.008 0.000 0.987 19 Y HN -0.143 nan 8.280 nan 0.000 0.502 20 L N 0.563 121.729 121.223 -0.096 0.000 2.187 20 L HA -0.143 4.197 4.340 0.000 0.000 0.213 20 L C 2.642 179.402 176.870 -0.183 0.000 1.100 20 L CA 1.943 56.627 54.840 -0.259 0.000 0.765 20 L CB -1.537 40.377 42.059 -0.242 0.000 0.904 20 L HN 0.449 nan 8.230 nan 0.000 0.437 21 G N -1.741 106.941 108.800 -0.196 0.000 2.394 21 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 21 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 21 G C 1.489 176.345 174.900 -0.074 0.000 1.176 21 G CA 0.263 45.276 45.100 -0.146 0.000 0.786 21 G HN 0.427 nan 8.290 nan 0.000 0.533 22 Q N -1.185 118.567 119.800 -0.079 0.000 2.167 22 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 22 Q C 2.157 178.093 176.000 -0.106 0.000 0.970 22 Q CA 1.037 56.800 55.803 -0.065 0.000 0.855 22 Q CB -0.161 28.557 28.738 -0.034 0.000 0.911 22 Q HN 0.699 nan 8.270 nan 0.000 0.438 23 W N 0.943 121.993 121.300 -0.418 0.000 2.407 23 W HA -0.088 4.572 4.660 0.000 0.000 0.305 23 W C 2.211 178.649 176.519 -0.135 0.000 1.196 23 W CA 1.673 58.794 57.345 -0.373 0.000 1.311 23 W CB -0.212 28.850 29.460 -0.664 0.000 1.135 23 W HN 0.041 nan 8.180 nan 0.000 0.514 24 A N -0.532 122.354 122.820 0.111 0.000 2.067 24 A HA -0.150 4.170 4.320 0.000 0.000 0.219 24 A C 1.977 179.535 177.584 -0.045 0.000 1.158 24 A CA 1.917 53.964 52.037 0.018 0.000 0.661 24 A CB -1.165 17.896 19.000 0.102 0.000 0.801 24 A HN 0.329 nan 8.150 nan 0.000 0.452 25 S N -0.117 115.548 115.700 -0.057 0.000 2.335 25 S HA -0.145 4.325 4.470 0.000 0.000 0.217 25 S C 2.226 176.781 174.600 -0.075 0.000 1.032 25 S CA 2.289 60.460 58.200 -0.047 0.000 0.985 25 S CB -0.672 62.508 63.200 -0.033 0.000 0.896 25 S HN 0.791 nan 8.310 nan 0.000 0.445 26 T N -1.470 113.013 114.554 -0.117 0.000 3.035 26 T HA 0.040 4.390 4.350 0.000 0.000 0.268 26 T C 1.486 176.071 174.700 -0.191 0.000 1.109 26 T CA 0.680 62.699 62.100 -0.134 0.000 1.119 26 T CB -0.597 68.198 68.868 -0.123 0.000 0.900 26 T HN 0.404 nan 8.240 nan 0.000 0.503 27 F N 2.610 122.301 119.950 -0.431 0.000 2.367 27 F HA 0.350 4.877 4.527 0.000 0.000 0.298 27 F C 1.422 177.056 175.800 -0.277 0.000 1.094 27 F CA 0.661 58.367 58.000 -0.491 0.000 1.409 27 F CB -0.487 37.984 39.000 -0.881 0.000 1.064 27 F HN 0.564 nan 8.300 nan 0.000 0.528 40 A N 1.158 124.000 122.820 0.036 0.000 3.048 40 A HA 0.144 4.464 4.320 0.000 0.000 0.264 40 A C 0.438 178.053 177.584 0.052 0.000 1.796 40 A CA -0.064 51.997 52.037 0.041 0.000 1.445 40 A CB -0.890 18.167 19.000 0.094 0.000 1.074 40 A HN 0.299 nan 8.150 nan 0.000 0.621 41 N N 0.971 119.686 118.700 0.026 0.000 2.525 41 N HA 0.255 4.995 4.740 0.000 0.000 0.271 41 N C 0.423 175.949 175.510 0.025 0.000 1.194 41 N CA 0.591 53.654 53.050 0.022 0.000 0.964 41 N CB 1.098 39.576 38.487 -0.014 0.000 1.126 41 N HN 0.558 nan 8.380 nan 0.000 0.452 42 S N 0.746 116.455 115.700 0.016 0.000 2.758 42 S HA 0.833 5.303 4.470 0.000 0.000 0.292 42 S C 0.511 175.049 174.600 -0.103 0.000 1.131 42 S CA -0.603 57.598 58.200 0.003 0.000 0.997 42 S CB 1.355 64.551 63.200 -0.007 0.000 1.111 42 S HN 0.577 nan 8.310 nan 0.000 0.552 43 G N -1.075 107.600 108.800 -0.209 0.000 3.008 43 G HA2 0.761 4.721 3.960 0.000 0.000 0.181 43 G HA3 0.761 4.721 3.960 0.000 0.000 0.181 43 G C -0.142 174.339 174.900 -0.697 0.000 1.309 43 G CA -0.604 44.144 45.100 -0.586 0.000 1.009 43 G HN 1.154 nan 8.290 nan 0.000 0.584 44 G N -1.968 106.221 108.800 -1.018 0.000 2.766 44 G HA2 0.615 4.575 3.960 0.000 0.000 0.288 44 G HA3 0.615 4.575 3.960 0.000 0.000 0.288 44 G C -1.788 172.630 174.900 -0.803 0.000 1.408 44 G CA -0.755 43.953 45.100 -0.653 0.000 0.852 44 G HN 0.313 nan 8.290 nan 0.000 0.487 45 F N -1.040 118.868 119.950 -0.070 0.000 2.541 45 F HA 0.615 5.142 4.527 0.000 0.000 0.331 45 F C -0.487 175.477 175.800 0.274 0.000 1.057 45 F CA -0.710 57.344 58.000 0.091 0.000 0.975 45 F CB 2.215 41.287 39.000 0.121 0.000 1.246 45 F HN 0.477 nan 8.300 nan 0.000 0.484 46 Y N 0.070 120.611 120.300 0.401 0.000 2.377 46 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 46 Y C 0.403 176.407 175.900 0.174 0.000 1.011 46 Y CA -0.801 57.467 58.100 0.280 0.000 1.093 46 Y CB 1.797 40.415 38.460 0.264 0.000 1.201 46 Y HN 0.793 nan 8.280 nan 0.000 0.455 47 G N 2.539 110.907 108.800 -0.721 0.000 2.182 47 G HA2 0.235 4.195 3.960 0.000 0.000 0.248 47 G HA3 0.235 4.195 3.960 0.000 0.000 0.248 47 G C 0.123 174.900 174.900 -0.206 0.000 1.042 47 G CA 0.219 44.985 45.100 -0.556 0.000 0.775 47 G HN 1.937 nan 8.290 nan 0.000 0.501 48 G N -2.295 106.441 108.800 -0.107 0.000 2.343 48 G HA2 0.640 4.600 3.960 0.000 0.000 0.289 48 G HA3 0.640 4.600 3.960 0.000 0.000 0.289 48 G C 0.505 175.431 174.900 0.042 0.000 1.295 48 G CA 0.937 46.010 45.100 -0.046 0.000 0.869 48 G HN 1.626 nan 8.290 nan 0.000 0.522 49 S N -1.591 114.126 115.700 0.030 0.000 2.731 49 S HA 0.274 4.744 4.470 0.000 0.000 0.244 49 S C 1.323 176.001 174.600 0.130 0.000 1.084 49 S CA 0.628 58.892 58.200 0.107 0.000 0.877 49 S CB 0.225 63.471 63.200 0.076 0.000 0.798 49 S HN 0.493 nan 8.310 nan 0.000 0.496 50 L N 2.671 123.864 121.223 -0.050 0.000 2.728 50 L HA 0.538 4.878 4.340 0.000 0.000 0.238 50 L C 0.332 176.793 176.870 -0.681 0.000 1.143 50 L CA 0.209 54.968 54.840 -0.137 0.000 0.937 50 L CB 0.244 42.311 42.059 0.013 0.000 1.225 50 L HN 0.614 nan 8.230 nan 0.000 0.507 51 S N -2.608 112.569 115.700 -0.871 0.000 2.597 51 S HA 0.870 5.340 4.470 0.000 0.000 0.274 51 S C -0.505 173.820 174.600 -0.457 0.000 1.132 51 S CA -0.154 57.462 58.200 -0.974 0.000 0.835 51 S CB 1.702 64.618 63.200 -0.473 0.000 1.092 51 S HN 0.233 nan 8.310 nan 0.000 0.457 52 G N 0.276 108.971 108.800 -0.176 0.000 2.342 52 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 52 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 52 G C 0.223 175.232 174.900 0.182 0.000 1.313 52 G CA 0.071 45.222 45.100 0.085 0.000 0.830 52 G HN 1.711 nan 8.290 nan 0.000 0.506 53 S N -1.300 114.528 115.700 0.213 0.000 2.562 53 S HA 0.249 4.719 4.470 0.000 0.000 0.221 53 S C 0.687 175.438 174.600 0.252 0.000 0.975 53 S CA 1.268 59.596 58.200 0.213 0.000 0.918 53 S CB -0.350 62.981 63.200 0.218 0.000 0.772 53 S HN 1.120 nan 8.310 nan 0.000 0.531 54 Q N -1.249 118.753 119.800 0.336 0.000 2.578 54 Q HA 0.531 4.871 4.340 0.000 0.000 0.284 54 Q C -2.006 174.148 176.000 0.257 0.000 0.960 54 Q CA -1.170 54.793 55.803 0.267 0.000 0.809 54 Q CB 0.904 29.762 28.738 0.201 0.000 1.462 54 Q HN 0.262 nan 8.270 nan 0.000 0.392 55 Y N 0.588 120.829 120.300 -0.098 0.000 2.322 55 Y HA 0.749 5.299 4.550 0.000 0.000 0.324 55 Y C -1.639 173.943 175.900 -0.530 0.000 1.027 55 Y CA -0.332 57.523 58.100 -0.408 0.000 1.179 55 Y CB 1.694 39.883 38.460 -0.452 0.000 1.136 55 Y HN 0.976 nan 8.280 nan 0.000 0.449 56 A N 6.494 128.661 122.820 -1.088 0.000 2.354 56 A HA 0.896 5.216 4.320 0.000 0.000 0.321 56 A C -1.686 175.239 177.584 -1.099 0.000 1.125 56 A CA -0.898 50.497 52.037 -1.070 0.000 0.799 56 A CB 1.443 19.745 19.000 -1.164 0.000 1.293 56 A HN 0.846 nan 8.150 nan 0.000 0.452 57 I N 0.159 120.220 120.570 -0.847 0.000 2.743 57 I HA 0.460 4.630 4.170 0.000 0.000 0.292 57 I C -0.870 175.107 176.117 -0.234 0.000 1.343 57 I CA -0.121 60.864 61.300 -0.527 0.000 1.038 57 I CB 2.064 39.819 38.000 -0.408 0.000 1.311 57 I HN 0.657 nan 8.210 nan 0.000 0.426 58 S N 4.272 119.885 115.700 -0.146 0.000 2.509 58 S HA 0.470 4.940 4.470 0.000 0.000 0.297 58 S C -0.311 174.199 174.600 -0.149 0.000 1.118 58 S CA -0.281 57.875 58.200 -0.073 0.000 1.074 58 S CB 1.661 64.805 63.200 -0.093 0.000 1.038 58 S HN 0.703 nan 8.310 nan 0.000 0.498 59 S N 2.201 117.721 115.700 -0.300 0.000 2.568 59 S HA 0.091 4.561 4.470 0.000 0.000 0.282 59 S C 1.065 175.404 174.600 -0.436 0.000 1.338 59 S CA 0.295 58.040 58.200 -0.759 0.000 1.045 59 S CB 0.660 63.298 63.200 -0.937 0.000 0.873 59 S HN 0.849 nan 8.310 nan 0.000 0.516 60 T N 2.867 117.163 114.554 -0.430 0.000 3.122 60 T HA 0.430 4.780 4.350 0.000 0.000 0.250 60 T C 1.173 175.737 174.700 -0.226 0.000 1.067 60 T CA 0.551 62.500 62.100 -0.251 0.000 0.966 60 T CB -0.404 68.354 68.868 -0.183 0.000 1.002 60 T HN 0.649 nan 8.240 nan 0.000 0.542 61 A N 2.227 124.871 122.820 -0.293 0.000 1.909 61 A HA 0.179 4.499 4.320 0.000 0.000 0.209 61 A C 1.822 179.301 177.584 -0.174 0.000 1.247 61 A CA 0.877 52.784 52.037 -0.218 0.000 0.660 61 A CB -0.136 18.718 19.000 -0.243 0.000 0.910 61 A HN 0.618 nan 8.150 nan 0.000 0.465 62 N N -1.703 116.878 118.700 -0.198 0.000 2.171 62 N HA 0.055 4.795 4.740 0.000 0.000 0.212 62 N C -0.182 175.254 175.510 -0.123 0.000 1.184 62 N CA 0.493 53.460 53.050 -0.139 0.000 0.888 62 N CB 0.323 38.735 38.487 -0.124 0.000 1.038 62 N HN 0.204 nan 8.380 nan 0.000 0.517 63 Q N -0.990 118.718 119.800 -0.153 0.000 2.480 63 Q HA -0.158 4.182 4.340 0.000 0.000 0.265 63 Q C 0.332 176.280 176.000 -0.086 0.000 1.072 63 Q CA 1.057 56.789 55.803 -0.119 0.000 1.018 63 Q CB -2.355 26.332 28.738 -0.086 0.000 1.433 63 Q HN 0.484 nan 8.270 nan 0.000 0.513 64 V N -2.453 117.408 119.914 -0.089 0.000 3.273 64 V HA 0.074 4.194 4.120 0.000 0.000 0.208 64 V C 0.307 176.405 176.094 0.005 0.000 1.464 64 V CA 1.133 63.413 62.300 -0.034 0.000 1.270 64 V CB 0.974 32.785 31.823 -0.020 0.000 1.161 64 V HN 0.265 nan 8.190 nan 0.000 0.512 65 T N 3.505 118.041 114.554 -0.029 0.000 2.792 65 T HA 0.573 4.923 4.350 0.000 0.000 0.286 65 T C -0.072 174.765 174.700 0.228 0.000 0.970 65 T CA 1.033 63.160 62.100 0.045 0.000 1.187 65 T CB 0.199 68.988 68.868 -0.132 0.000 0.915 65 T HN 0.949 nan 8.240 nan 0.000 0.529 66 A N 3.437 126.512 122.820 0.425 0.000 2.583 66 A HA 0.937 5.257 4.320 0.000 0.000 0.289 66 A C -1.253 176.728 177.584 0.662 0.000 1.151 66 A CA -1.085 51.235 52.037 0.472 0.000 0.695 66 A CB 1.516 20.610 19.000 0.157 0.000 1.290 66 A HN 0.833 nan 8.150 nan 0.000 0.419 67 F N -1.591 118.506 119.950 0.245 0.000 2.645 67 F HA 0.776 5.303 4.527 0.000 0.000 0.310 67 F C -1.634 174.039 175.800 -0.212 0.000 1.102 67 F CA -1.087 56.837 58.000 -0.126 0.000 0.952 67 F CB 1.569 40.250 39.000 -0.532 0.000 1.326 67 F HN 0.356 nan 8.300 nan 0.000 0.456 68 V N 2.699 122.528 119.914 -0.142 0.000 2.409 68 V HA 0.746 4.866 4.120 0.000 0.000 0.290 68 V C -0.137 175.946 176.094 -0.019 0.000 1.017 68 V CA -0.640 61.553 62.300 -0.179 0.000 0.841 68 V CB 1.026 32.775 31.823 -0.123 0.000 1.003 68 V HN 1.160 nan 8.190 nan 0.000 0.426 69 A N 3.793 126.652 122.820 0.065 0.000 2.328 69 A HA 0.848 5.168 4.320 0.000 0.000 0.284 69 A C 0.567 178.205 177.584 0.090 0.000 1.160 69 A CA 0.256 52.364 52.037 0.118 0.000 0.818 69 A CB 0.831 19.962 19.000 0.219 0.000 1.087 69 A HN 1.010 nan 8.150 nan 0.000 0.504 70 G N -0.079 108.766 108.800 0.075 0.000 2.597 70 G HA2 0.763 4.723 3.960 0.000 0.000 0.317 70 G HA3 0.763 4.723 3.960 0.000 0.000 0.317 70 G C 0.386 175.342 174.900 0.093 0.000 1.230 70 G CA -0.085 45.067 45.100 0.087 0.000 0.996 70 G HN 2.080 nan 8.290 nan 0.000 0.490 71 G N 0.125 108.984 108.800 0.099 0.000 2.390 71 G HA2 0.067 4.027 3.960 0.000 0.000 0.202 71 G HA3 0.067 4.027 3.960 0.000 0.000 0.202 71 G C -0.647 174.310 174.900 0.095 0.000 1.210 71 G CA 0.237 45.390 45.100 0.088 0.000 1.271 71 G HN 1.458 nan 8.290 nan 0.000 0.543 72 N N 0.823 119.572 118.700 0.081 0.000 2.640 72 N HA 0.590 5.330 4.740 0.000 0.000 0.262 72 N C -0.646 174.884 175.510 0.033 0.000 1.174 72 N CA -0.388 52.698 53.050 0.061 0.000 0.791 72 N CB 0.372 38.885 38.487 0.043 0.000 1.279 72 N HN 0.652 nan 8.380 nan 0.000 0.535 73 L N 0.912 122.168 121.223 0.054 0.000 2.313 73 L HA 0.734 5.074 4.340 0.000 0.000 0.268 73 L C -0.080 176.673 176.870 -0.194 0.000 1.010 73 L CA -0.780 54.067 54.840 0.011 0.000 0.814 73 L CB 2.162 44.361 42.059 0.232 0.000 1.304 73 L HN 0.282 nan 8.230 nan 0.000 0.441 74 T N -0.257 114.058 114.554 -0.400 0.000 3.172 74 T HA 0.247 4.597 4.350 0.000 0.000 0.320 74 T C -1.481 172.951 174.700 -0.446 0.000 1.085 74 T CA -0.527 61.205 62.100 -0.614 0.000 1.052 74 T CB 1.074 69.455 68.868 -0.811 0.000 1.107 74 T HN 0.375 nan 8.240 nan 0.000 0.458 75 Y N 2.383 122.471 120.300 -0.353 0.000 2.323 75 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 75 Y C 0.105 175.987 175.900 -0.030 0.000 1.092 75 Y CA -0.250 57.819 58.100 -0.051 0.000 1.150 75 Y CB 1.057 39.646 38.460 0.215 0.000 1.200 75 Y HN 0.531 nan 8.280 nan 0.000 0.472 76 T N 8.576 122.746 114.554 -0.641 0.000 2.762 76 T HA 0.147 4.497 4.350 0.000 0.000 0.303 76 T C 0.578 174.812 174.700 -0.777 0.000 0.977 76 T CA -0.505 61.318 62.100 -0.460 0.000 0.961 76 T CB 0.849 69.601 68.868 -0.193 0.000 0.944 76 T HN 0.666 nan 8.240 nan 0.000 0.481 77 L N 2.944 123.907 121.223 -0.434 0.000 1.913 77 L HA 0.274 4.614 4.340 0.000 0.000 0.215 77 L C 1.303 177.941 176.870 -0.385 0.000 1.117 77 L CA 1.750 56.376 54.840 -0.356 0.000 0.798 77 L CB -0.424 41.574 42.059 -0.102 0.000 0.893 77 L HN 0.639 nan 8.230 nan 0.000 0.440 78 F N -0.998 118.965 119.950 0.022 0.000 2.727 78 F HA 0.208 4.735 4.527 0.000 0.000 0.302 78 F C 1.060 176.861 175.800 0.003 0.000 1.097 78 F CA -0.517 57.500 58.000 0.029 0.000 1.330 78 F CB -0.621 38.405 39.000 0.043 0.000 1.084 78 F HN 0.195 nan 8.300 nan 0.000 0.578 79 N N 1.211 119.976 118.700 0.107 0.000 2.326 79 N HA -0.045 4.694 4.740 0.000 0.000 0.239 79 N C -0.183 175.332 175.510 0.009 0.000 1.301 79 N CA 0.166 53.248 53.050 0.052 0.000 0.909 79 N CB 0.381 38.883 38.487 0.025 0.000 1.156 79 N HN -0.001 nan 8.380 nan 0.000 0.462 80 E N 0.923 121.119 120.200 -0.008 0.000 2.197 80 E HA 0.376 4.726 4.350 0.000 0.000 0.281 80 E C -2.463 174.091 176.600 -0.077 0.000 0.995 80 E CA -1.850 54.532 56.400 -0.031 0.000 0.808 80 E CB 0.867 30.555 29.700 -0.020 0.000 1.093 80 E HN 0.396 nan 8.360 nan 0.000 0.394 81 P HA 0.212 nan 4.420 nan 0.000 0.279 81 P C -1.077 176.171 177.300 -0.086 0.000 1.239 81 P CA -0.356 62.696 63.100 -0.081 0.000 0.789 81 P CB 1.075 32.704 31.700 -0.117 0.000 0.933 82 A N 2.327 125.131 122.820 -0.026 0.000 2.407 82 A HA 0.259 4.579 4.320 0.000 0.000 0.248 82 A C 0.341 177.936 177.584 0.019 0.000 1.082 82 A CA 0.014 52.044 52.037 -0.012 0.000 0.785 82 A CB -0.955 18.084 19.000 0.065 0.000 1.020 82 A HN 0.821 nan 8.150 nan 0.000 0.489 83 H N -0.234 118.724 119.070 -0.187 0.000 2.677 83 H HA -0.156 4.400 4.556 0.000 0.000 0.321 83 H C 0.026 175.290 175.328 -0.106 0.000 1.171 83 H CA 1.278 57.289 56.048 -0.062 0.000 1.139 83 H CB -1.478 28.384 29.762 0.166 0.000 1.515 83 H HN 1.155 nan 8.280 nan 0.000 0.423 84 T N -0.474 113.892 114.554 -0.313 0.000 2.912 84 T HA 0.505 4.855 4.350 0.000 0.000 0.299 84 T C -0.668 174.064 174.700 0.053 0.000 1.052 84 T CA -1.048 60.918 62.100 -0.222 0.000 0.996 84 T CB 2.130 70.751 68.868 -0.412 0.000 1.070 84 T HN 0.278 nan 8.240 nan 0.000 0.465 85 L N 4.349 125.776 121.223 0.340 0.000 2.280 85 L HA 0.688 5.029 4.340 0.000 0.000 0.287 85 L C -1.052 175.924 176.870 0.178 0.000 1.023 85 L CA -0.760 54.194 54.840 0.191 0.000 0.819 85 L CB 0.170 42.262 42.059 0.056 0.000 1.212 85 L HN 0.819 nan 8.230 nan 0.000 0.420 86 Y N 3.420 123.746 120.300 0.043 0.000 2.598 86 Y HA 1.025 5.575 4.550 0.000 0.000 0.340 86 Y C 0.231 176.150 175.900 0.032 0.000 1.038 86 Y CA -0.474 57.639 58.100 0.022 0.000 1.100 86 Y CB 1.547 39.997 38.460 -0.017 0.000 1.281 86 Y HN 0.888 nan 8.280 nan 0.000 0.488 87 G N 1.117 110.018 108.800 0.167 0.000 2.302 87 G HA2 0.258 4.218 3.960 0.000 0.000 0.276 87 G HA3 0.258 4.218 3.960 0.000 0.000 0.276 87 G C -2.069 172.882 174.900 0.085 0.000 1.316 87 G CA -1.254 43.894 45.100 0.080 0.000 0.988 87 G HN 0.722 nan 8.290 nan 0.000 0.479 88 Q N -0.615 119.223 119.800 0.064 0.000 2.293 88 Q HA 0.714 5.054 4.340 0.000 0.000 0.261 88 Q C -0.519 175.519 176.000 0.064 0.000 0.960 88 Q CA -0.484 55.358 55.803 0.065 0.000 0.882 88 Q CB 2.141 30.917 28.738 0.063 0.000 1.275 88 Q HN 0.664 nan 8.270 nan 0.000 0.445 89 L N 2.965 124.225 121.223 0.062 0.000 2.276 89 L HA 0.402 4.742 4.340 0.000 0.000 0.286 89 L C -0.588 176.322 176.870 0.066 0.000 1.024 89 L CA 0.282 55.158 54.840 0.061 0.000 0.826 89 L CB 0.792 42.879 42.059 0.047 0.000 1.211 89 L HN 0.583 nan 8.230 nan 0.000 0.422 90 D N 0.987 121.428 120.400 0.068 0.000 2.648 90 D HA 0.125 4.765 4.640 0.000 0.000 0.261 90 D C 0.598 176.938 176.300 0.067 0.000 1.261 90 D CA 0.962 55.004 54.000 0.070 0.000 1.011 90 D CB 0.036 40.873 40.800 0.063 0.000 1.092 90 D HN 0.583 nan 8.370 nan 0.000 0.417 91 S N -0.171 115.563 115.700 0.056 0.000 2.707 91 S HA 0.571 5.041 4.470 0.000 0.000 0.276 91 S C -0.348 174.282 174.600 0.050 0.000 1.179 91 S CA -0.626 57.604 58.200 0.050 0.000 0.992 91 S CB 1.862 65.079 63.200 0.027 0.000 1.030 91 S HN 0.125 nan 8.310 nan 0.000 0.554 92 L N 1.408 122.663 121.223 0.055 0.000 2.409 92 L HA 0.377 4.717 4.340 0.000 0.000 0.262 92 L C -0.934 175.884 176.870 -0.086 0.000 1.346 92 L CA 0.205 55.032 54.840 -0.022 0.000 0.848 92 L CB 0.933 43.012 42.059 0.033 0.000 1.006 92 L HN 0.784 nan 8.230 nan 0.000 0.505 93 S N 2.599 118.213 115.700 -0.142 0.000 2.489 93 S HA 0.678 5.148 4.470 0.000 0.000 0.277 93 S C -0.315 174.141 174.600 -0.240 0.000 1.230 93 S CA -0.074 58.063 58.200 -0.106 0.000 1.053 93 S CB 0.398 63.567 63.200 -0.052 0.000 0.955 93 S HN 0.298 nan 8.310 nan 0.000 0.488 94 F N 1.062 121.015 119.950 0.006 0.000 2.497 94 F HA 0.868 5.395 4.527 0.000 0.000 0.331 94 F C 1.112 176.996 175.800 0.139 0.000 1.060 94 F CA -0.082 57.950 58.000 0.053 0.000 0.989 94 F CB 1.843 40.757 39.000 -0.144 0.000 1.245 94 F HN 0.802 nan 8.300 nan 0.000 0.486 95 G N 0.556 109.668 108.800 0.521 0.000 2.373 95 G HA2 0.274 4.234 3.960 0.000 0.000 0.250 95 G HA3 0.274 4.234 3.960 0.000 0.000 0.250 95 G C -2.404 172.710 174.900 0.356 0.000 1.304 95 G CA -0.891 44.432 45.100 0.373 0.000 0.948 95 G HN 0.414 nan 8.290 nan 0.000 0.474 96 D N 0.198 120.730 120.400 0.221 0.000 2.498 96 D HA 0.662 5.302 4.640 0.000 0.000 0.247 96 D C 0.489 176.852 176.300 0.104 0.000 1.070 96 D CA 1.214 55.309 54.000 0.158 0.000 0.842 96 D CB 1.385 42.259 40.800 0.123 0.000 1.361 96 D HN 1.803 nan 8.370 nan 0.000 0.484 97 G N 0.633 109.480 108.800 0.078 0.000 2.722 97 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 97 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 97 G C -1.191 173.736 174.900 0.045 0.000 1.282 97 G CA -0.832 44.296 45.100 0.045 0.000 0.817 97 G HN 0.440 nan 8.290 nan 0.000 0.605 98 L N 0.925 122.167 121.223 0.030 0.000 2.362 98 L HA 0.801 5.141 4.340 0.000 0.000 0.271 98 L C 0.305 177.201 176.870 0.043 0.000 1.002 98 L CA -0.900 53.968 54.840 0.045 0.000 0.818 98 L CB 2.454 44.538 42.059 0.042 0.000 1.298 98 L HN 0.713 nan 8.230 nan 0.000 0.420 99 S N 0.466 116.193 115.700 0.045 0.000 2.549 99 S HA 0.862 5.332 4.470 0.000 0.000 0.280 99 S C 0.053 174.606 174.600 -0.078 0.000 1.109 99 S CA 0.068 58.262 58.200 -0.010 0.000 0.905 99 S CB 2.045 65.231 63.200 -0.023 0.000 1.081 99 S HN 1.108 nan 8.310 nan 0.000 0.477 100 G N 1.235 109.955 108.800 -0.134 0.000 2.539 100 G HA2 0.237 4.197 3.960 0.000 0.000 0.256 100 G HA3 0.237 4.197 3.960 0.000 0.000 0.256 100 G C 0.726 175.335 174.900 -0.485 0.000 1.233 100 G CA 0.521 45.466 45.100 -0.259 0.000 0.936 100 G HN 2.213 nan 8.290 nan 0.000 0.571 101 G N -2.303 106.000 108.800 -0.829 0.000 2.201 101 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 101 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 101 G C 0.531 175.214 174.900 -0.361 0.000 0.994 101 G CA 1.228 45.488 45.100 -1.400 0.000 0.644 101 G HN 1.131 nan 8.290 nan 0.000 0.508 102 D N -0.321 119.984 120.400 -0.159 0.000 3.013 102 D HA 0.154 4.794 4.640 0.000 0.000 0.256 102 D C 2.610 178.948 176.300 0.062 0.000 1.573 102 D CA 1.964 55.956 54.000 -0.014 0.000 1.197 102 D CB -0.896 39.886 40.800 -0.031 0.000 1.041 102 D HN 0.395 nan 8.370 nan 0.000 0.304 103 T N -1.361 113.208 114.554 0.025 0.000 3.014 103 T HA 0.125 4.475 4.350 0.000 0.000 0.263 103 T C 0.930 175.684 174.700 0.091 0.000 1.078 103 T CA 0.333 62.462 62.100 0.048 0.000 1.135 103 T CB 0.103 68.976 68.868 0.009 0.000 0.895 103 T HN -0.082 nan 8.240 nan 0.000 0.480 104 S N 2.061 117.768 115.700 0.011 0.000 2.600 104 S HA 0.646 5.116 4.470 0.000 0.000 0.300 104 S C -2.834 171.507 174.600 -0.432 0.000 1.087 104 S CA -1.382 56.757 58.200 -0.101 0.000 0.965 104 S CB 1.956 65.080 63.200 -0.127 0.000 1.089 104 S HN 0.134 nan 8.310 nan 0.000 0.496 105 P HA 0.198 nan 4.420 nan 0.000 0.272 105 P C -0.947 175.962 177.300 -0.652 0.000 1.240 105 P CA -0.215 62.154 63.100 -1.219 0.000 0.791 105 P CB 0.171 31.434 31.700 -0.728 0.000 0.978 106 Y N 0.110 120.149 120.300 -0.434 0.000 2.397 106 Y HA 0.349 4.899 4.550 0.000 0.000 0.335 106 Y C 1.279 177.072 175.900 -0.179 0.000 1.213 106 Y CA 1.094 59.055 58.100 -0.232 0.000 1.391 106 Y CB 0.530 38.877 38.460 -0.188 0.000 1.293 106 Y HN 0.365 nan 8.280 nan 0.000 0.557 107 S N 1.769 117.494 115.700 0.041 0.000 2.588 107 S HA 0.592 5.062 4.470 0.000 0.000 0.269 107 S C -1.593 173.018 174.600 0.018 0.000 1.157 107 S CA -1.127 57.073 58.200 0.000 0.000 0.824 107 S CB 1.294 64.472 63.200 -0.037 0.000 1.126 107 S HN 0.359 nan 8.310 nan 0.000 0.464 108 I N 2.489 123.068 120.570 0.014 0.000 2.342 108 I HA 0.319 4.489 4.170 0.000 0.000 0.291 108 I C 1.543 177.677 176.117 0.028 0.000 1.010 108 I CA -0.097 61.225 61.300 0.036 0.000 1.308 108 I CB 1.244 39.277 38.000 0.054 0.000 1.400 108 I HN 0.952 nan 8.210 nan 0.000 0.488 109 Q N 5.819 125.639 119.800 0.034 0.000 2.079 109 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 109 Q C 0.390 176.408 176.000 0.030 0.000 0.974 109 Q CA 1.517 57.334 55.803 0.024 0.000 0.840 109 Q CB 0.258 29.009 28.738 0.023 0.000 0.898 109 Q HN 0.523 nan 8.270 nan 0.000 0.430 110 V N 1.796 121.741 119.914 0.051 0.000 2.383 110 V HA 0.453 4.573 4.120 0.000 0.000 0.264 110 V C -2.729 173.417 176.094 0.087 0.000 1.001 110 V CA -2.579 59.757 62.300 0.061 0.000 0.828 110 V CB 1.056 32.919 31.823 0.066 0.000 1.069 110 V HN 0.128 nan 8.190 nan 0.000 0.451 111 P HA 0.339 nan 4.420 nan 0.000 0.269 111 P C -0.564 176.777 177.300 0.067 0.000 1.209 111 P CA 0.234 63.367 63.100 0.055 0.000 0.776 111 P CB 1.071 32.773 31.700 0.004 0.000 0.876 112 D N 0.003 120.415 120.400 0.020 0.000 3.099 112 D HA 0.134 4.774 4.640 0.000 0.000 0.291 112 D C -0.112 175.873 176.300 -0.525 0.000 1.209 112 D CA 0.833 54.754 54.000 -0.132 0.000 1.032 112 D CB 0.218 40.961 40.800 -0.096 0.000 1.324 112 D HN 0.060 nan 8.370 nan 0.000 0.440 113 V N 0.075 119.664 119.914 -0.542 0.000 2.876 113 V HA 0.642 4.762 4.120 0.000 0.000 0.312 113 V C -0.899 175.006 176.094 -0.314 0.000 1.085 113 V CA -0.798 61.081 62.300 -0.702 0.000 0.945 113 V CB 2.176 33.271 31.823 -1.214 0.000 1.017 113 V HN 0.079 nan 8.190 nan 0.000 0.428 114 S N 3.239 118.706 115.700 -0.389 0.000 2.776 114 S HA 0.692 5.162 4.470 0.000 0.000 0.284 114 S C -1.293 173.120 174.600 -0.312 0.000 1.160 114 S CA -0.369 57.699 58.200 -0.220 0.000 1.051 114 S CB 0.293 63.401 63.200 -0.153 0.000 1.037 114 S HN 0.373 nan 8.310 nan 0.000 0.485 115 F N 2.731 122.684 119.950 0.004 0.000 2.385 115 F HA 0.740 5.267 4.527 0.000 0.000 0.336 115 F C 1.205 176.933 175.800 -0.119 0.000 1.100 115 F CA -0.063 57.900 58.000 -0.063 0.000 1.116 115 F CB 1.826 40.846 39.000 0.033 0.000 1.166 115 F HN 0.672 nan 8.300 nan 0.000 0.511 116 G N -0.287 108.469 108.800 -0.073 0.000 2.660 116 G HA2 0.474 4.434 3.960 0.000 0.000 0.294 116 G HA3 0.474 4.434 3.960 0.000 0.000 0.294 116 G C 0.040 174.862 174.900 -0.130 0.000 1.369 116 G CA -0.505 44.543 45.100 -0.086 0.000 0.912 116 G HN 1.084 nan 8.290 nan 0.000 0.479 117 G N -0.576 108.223 108.800 -0.002 0.000 2.295 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 117 G C 1.033 176.061 174.900 0.214 0.000 1.055 117 G CA 0.600 45.748 45.100 0.080 0.000 0.922 117 G HN 0.795 nan 8.290 nan 0.000 0.503 118 L N -0.761 120.579 121.223 0.195 0.000 2.201 118 L HA -0.002 4.338 4.340 0.000 0.000 0.212 118 L C 1.541 178.517 176.870 0.178 0.000 1.105 118 L CA 0.647 55.638 54.840 0.252 0.000 0.775 118 L CB -0.376 41.779 42.059 0.161 0.000 0.913 118 L HN 0.387 nan 8.230 nan 0.000 0.440 119 N N 1.079 119.859 118.700 0.134 0.000 2.702 119 N HA -0.201 4.539 4.740 0.000 0.000 0.255 119 N C -0.600 174.958 175.510 0.081 0.000 0.983 119 N CA 0.748 53.858 53.050 0.100 0.000 0.768 119 N CB -0.917 37.632 38.487 0.103 0.000 0.918 119 N HN 0.084 nan 8.380 nan 0.000 0.540 120 L N 0.109 121.376 121.223 0.073 0.000 2.305 120 L HA 0.544 4.884 4.340 0.000 0.000 0.284 120 L C -0.063 176.839 176.870 0.054 0.000 1.013 120 L CA -0.141 54.732 54.840 0.056 0.000 0.819 120 L CB 1.700 43.787 42.059 0.047 0.000 1.227 120 L HN 0.141 nan 8.230 nan 0.000 0.417 121 S N 3.020 118.750 115.700 0.051 0.000 2.526 121 S HA 0.783 5.253 4.470 0.000 0.000 0.293 121 S C -0.926 173.708 174.600 0.057 0.000 1.092 121 S CA -0.291 57.944 58.200 0.058 0.000 0.980 121 S CB 1.454 64.689 63.200 0.058 0.000 1.048 121 S HN 0.651 nan 8.310 nan 0.000 0.483 122 S N 3.619 119.364 115.700 0.076 0.000 2.672 122 S HA 0.476 4.946 4.470 0.000 0.000 0.291 122 S C -0.431 174.229 174.600 0.100 0.000 1.145 122 S CA -0.824 57.419 58.200 0.073 0.000 1.013 122 S CB 0.907 64.153 63.200 0.076 0.000 1.017 122 S HN 0.783 nan 8.310 nan 0.000 0.487 123 L N 1.270 122.521 121.223 0.047 0.000 2.418 123 L HA 0.562 4.902 4.340 0.000 0.000 0.265 123 L C 0.502 177.302 176.870 -0.117 0.000 1.143 123 L CA -0.874 53.969 54.840 0.005 0.000 0.809 123 L CB 0.349 42.390 42.059 -0.031 0.000 1.124 123 L HN 0.575 nan 8.230 nan 0.000 0.456 124 Q N 1.417 120.968 119.800 -0.416 0.000 2.479 124 Q HA 0.228 4.568 4.340 0.000 0.000 0.267 124 Q C 0.798 176.603 176.000 -0.326 0.000 1.071 124 Q CA 1.162 56.565 55.803 -0.668 0.000 0.935 124 Q CB 0.632 28.597 28.738 -1.288 0.000 1.295 124 Q HN 1.096 nan 8.270 nan 0.000 0.476 125 A N 1.331 123.994 122.820 -0.262 0.000 3.528 125 A HA -0.212 4.108 4.320 0.000 0.000 0.246 125 A C 0.988 178.501 177.584 -0.117 0.000 1.115 125 A CA 1.247 53.186 52.037 -0.164 0.000 1.486 125 A CB -1.710 17.206 19.000 -0.141 0.000 1.018 125 A HN 0.865 nan 8.150 nan 0.000 0.877 126 Q N -0.627 119.104 119.800 -0.115 0.000 2.408 126 Q HA 0.374 4.714 4.340 0.000 0.000 0.205 126 Q C 1.620 177.560 176.000 -0.100 0.000 0.919 126 Q CA 0.873 56.628 55.803 -0.081 0.000 0.932 126 Q CB 0.294 29.001 28.738 -0.053 0.000 1.058 126 Q HN 1.873 nan 8.270 nan 0.000 0.517 127 G N 1.518 110.224 108.800 -0.155 0.000 2.566 127 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 127 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 127 G C 0.215 174.869 174.900 -0.410 0.000 1.225 127 G CA 0.322 45.277 45.100 -0.241 0.000 0.966 127 G HN 0.524 nan 8.290 nan 0.000 0.560 128 H N 1.213 120.061 119.070 -0.370 0.000 2.556 128 H HA 0.047 4.603 4.556 0.000 0.000 0.268 128 H C 1.547 176.773 175.328 -0.169 0.000 0.996 128 H CA 1.169 56.916 56.048 -0.501 0.000 1.157 128 H CB 0.249 29.800 29.762 -0.353 0.000 1.355 128 H HN 0.381 nan 8.280 nan 0.000 0.597 129 D N 0.456 120.844 120.400 -0.021 0.000 2.333 129 D HA 0.014 4.654 4.640 0.000 0.000 0.208 129 D C 1.479 177.792 176.300 0.022 0.000 0.984 129 D CA 0.118 54.127 54.000 0.016 0.000 0.873 129 D CB -0.045 40.757 40.800 0.003 0.000 0.935 129 D HN 0.261 nan 8.370 nan 0.000 0.521 130 G N 0.602 109.404 108.800 0.003 0.000 2.414 130 G HA2 0.143 4.103 3.960 0.000 0.000 0.236 130 G HA3 0.143 4.103 3.960 0.000 0.000 0.236 130 G C 1.462 176.409 174.900 0.079 0.000 1.293 130 G CA -0.448 44.673 45.100 0.036 0.000 0.869 130 G HN 0.001 nan 8.290 nan 0.000 0.556 131 V N 2.822 122.773 119.914 0.062 0.000 2.295 131 V HA -0.186 3.934 4.120 0.000 0.000 0.246 131 V C 2.979 179.114 176.094 0.069 0.000 1.049 131 V CA 1.605 63.940 62.300 0.058 0.000 1.024 131 V CB -0.837 31.008 31.823 0.037 0.000 0.648 131 V HN 0.542 nan 8.190 nan 0.000 0.447 132 V N 0.163 120.123 119.914 0.076 0.000 2.287 132 V HA -0.367 3.753 4.120 0.000 0.000 0.248 132 V C 2.432 178.573 176.094 0.079 0.000 1.053 132 V CA 2.779 65.120 62.300 0.068 0.000 1.027 132 V CB -0.924 30.945 31.823 0.077 0.000 0.646 132 V HN 0.725 nan 8.190 nan 0.000 0.447 133 H N -0.559 118.525 119.070 0.024 0.000 2.353 133 H HA -0.158 4.398 4.556 0.000 0.000 0.300 133 H C 2.455 177.832 175.328 0.082 0.000 1.090 133 H CA 1.846 57.911 56.048 0.028 0.000 1.327 133 H CB 0.062 29.806 29.762 -0.030 0.000 1.383 133 H HN 0.309 nan 8.280 nan 0.000 0.508 134 Q N 0.119 120.054 119.800 0.224 0.000 2.045 134 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 134 Q C 2.572 178.633 176.000 0.101 0.000 0.991 134 Q CA 1.731 57.643 55.803 0.180 0.000 0.851 134 Q CB -0.836 27.976 28.738 0.124 0.000 0.911 134 Q HN 0.491 nan 8.270 nan 0.000 0.418 135 V N -0.056 119.881 119.914 0.039 0.000 2.283 135 V HA -0.160 3.960 4.120 0.000 0.000 0.243 135 V C 2.300 178.358 176.094 -0.060 0.000 1.039 135 V CA 1.410 63.696 62.300 -0.023 0.000 1.016 135 V CB -0.307 31.485 31.823 -0.053 0.000 0.650 135 V HN 0.154 nan 8.190 nan 0.000 0.449 136 V N -0.343 119.539 119.914 -0.054 0.000 2.295 136 V HA -0.267 3.853 4.120 0.000 0.000 0.246 136 V C 2.365 178.461 176.094 0.003 0.000 1.049 136 V CA 2.745 65.018 62.300 -0.044 0.000 1.024 136 V CB -1.021 30.752 31.823 -0.083 0.000 0.648 136 V HN 0.759 nan 8.190 nan 0.000 0.447 137 Y N 1.632 121.824 120.300 -0.180 0.000 2.352 137 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 137 Y C 2.245 178.145 175.900 0.000 0.000 1.136 137 Y CA 1.305 59.326 58.100 -0.132 0.000 1.227 137 Y CB -0.468 37.801 38.460 -0.318 0.000 0.991 137 Y HN 0.209 nan 8.280 nan 0.000 0.545 138 G N 0.026 108.885 108.800 0.097 0.000 2.394 138 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 138 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 138 G C 1.582 176.471 174.900 -0.019 0.000 1.165 138 G CA 0.984 46.119 45.100 0.057 0.000 0.784 138 G HN 0.419 nan 8.290 nan 0.000 0.535 139 L N 0.070 121.246 121.223 -0.079 0.000 2.141 139 L HA 0.004 4.344 4.340 0.000 0.000 0.209 139 L C 2.989 179.839 176.870 -0.034 0.000 1.094 139 L CA 0.722 55.492 54.840 -0.117 0.000 0.763 139 L CB -0.322 41.413 42.059 -0.539 0.000 0.908 139 L HN 0.220 nan 8.230 nan 0.000 0.437 140 M N -0.643 118.991 119.600 0.058 0.000 2.358 140 M HA -0.116 4.364 4.480 0.000 0.000 0.264 140 M C 1.947 178.338 176.300 0.151 0.000 1.064 140 M CA 1.613 56.999 55.300 0.144 0.000 1.093 140 M CB -0.284 32.329 32.600 0.021 0.000 1.401 140 M HN 0.358 nan 8.290 nan 0.000 0.440 141 S N -1.710 114.007 115.700 0.027 0.000 2.539 141 S HA 0.392 4.862 4.470 0.000 0.000 0.221 141 S C 1.217 175.890 174.600 0.122 0.000 0.987 141 S CA 0.193 58.433 58.200 0.066 0.000 0.929 141 S CB 0.620 63.808 63.200 -0.021 0.000 0.832 141 S HN 0.600 nan 8.310 nan 0.000 0.492 142 G N 1.355 110.211 108.800 0.093 0.000 2.140 142 G HA2 -0.175 3.785 3.960 0.000 0.000 0.211 142 G HA3 -0.175 3.785 3.960 0.000 0.000 0.211 142 G C -0.519 174.417 174.900 0.060 0.000 1.013 142 G CA -0.027 45.123 45.100 0.085 0.000 0.705 142 G HN 0.635 nan 8.290 nan 0.000 0.508 143 D N 0.454 120.880 120.400 0.044 0.000 2.441 143 D HA 0.560 5.200 4.640 0.000 0.000 0.231 143 D C 1.606 177.909 176.300 0.005 0.000 1.073 143 D CA 0.238 54.258 54.000 0.033 0.000 0.850 143 D CB 0.821 41.651 40.800 0.049 0.000 1.062 143 D HN 0.179 nan 8.370 nan 0.000 0.524 144 T N -0.004 114.541 114.554 -0.016 0.000 3.081 144 T HA 0.158 4.508 4.350 0.000 0.000 0.250 144 T C 1.961 176.626 174.700 -0.058 0.000 1.100 144 T CA 0.289 62.345 62.100 -0.073 0.000 1.038 144 T CB 0.192 68.987 68.868 -0.122 0.000 0.962 144 T HN 0.305 nan 8.240 nan 0.000 0.516 145 G N 1.865 110.655 108.800 -0.016 0.000 2.505 145 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 145 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 145 G C 1.797 176.695 174.900 -0.004 0.000 1.145 145 G CA 0.875 45.977 45.100 0.005 0.000 0.761 145 G HN 0.714 nan 8.290 nan 0.000 0.571 146 A N 0.115 122.933 122.820 -0.004 0.000 1.930 146 A HA 0.144 4.464 4.320 0.000 0.000 0.217 146 A C 2.342 179.903 177.584 -0.038 0.000 1.175 146 A CA 1.660 53.695 52.037 -0.003 0.000 0.627 146 A CB -0.358 18.656 19.000 0.023 0.000 0.815 146 A HN 0.492 nan 8.150 nan 0.000 0.443 147 L N 0.123 121.300 121.223 -0.077 0.000 2.109 147 L HA -0.069 4.271 4.340 0.000 0.000 0.207 147 L C 2.037 178.827 176.870 -0.134 0.000 1.086 147 L CA 2.235 56.999 54.840 -0.127 0.000 0.760 147 L CB -0.641 41.306 42.059 -0.187 0.000 0.910 147 L HN 0.506 nan 8.230 nan 0.000 0.437 148 E N -0.790 119.350 120.200 -0.100 0.000 2.072 148 E HA -0.168 4.182 4.350 0.000 0.000 0.191 148 E C 1.720 178.291 176.600 -0.048 0.000 0.985 148 E CA 1.612 57.970 56.400 -0.070 0.000 0.801 148 E CB -0.285 29.411 29.700 -0.007 0.000 0.750 148 E HN 0.670 nan 8.360 nan 0.000 0.452 149 T N -1.846 112.689 114.554 -0.032 0.000 3.160 149 T HA 0.244 4.594 4.350 0.000 0.000 0.257 149 T C 1.434 176.114 174.700 -0.033 0.000 1.147 149 T CA 0.543 62.629 62.100 -0.024 0.000 1.064 149 T CB 0.388 69.251 68.868 -0.008 0.000 0.949 149 T HN 0.126 nan 8.240 nan 0.000 0.526 150 A N 0.718 123.507 122.820 -0.052 0.000 2.013 150 A HA 0.524 4.844 4.320 0.000 0.000 0.204 150 A C 2.053 179.594 177.584 -0.071 0.000 1.262 150 A CA -0.143 51.862 52.037 -0.052 0.000 0.800 150 A CB -0.282 18.687 19.000 -0.051 0.000 0.909 150 A HN 0.446 nan 8.150 nan 0.000 0.472 151 L N 0.250 121.411 121.223 -0.103 0.000 2.156 151 L HA -0.133 4.207 4.340 0.000 0.000 0.208 151 L C 2.056 178.866 176.870 -0.101 0.000 1.095 151 L CA 0.748 55.516 54.840 -0.120 0.000 0.770 151 L CB -0.438 41.516 42.059 -0.175 0.000 0.914 151 L HN 0.325 nan 8.230 nan 0.000 0.439 152 N N 0.593 119.248 118.700 -0.075 0.000 2.104 152 N HA -0.151 4.589 4.740 0.000 0.000 0.190 152 N C 1.846 177.320 175.510 -0.059 0.000 1.024 152 N CA 1.564 54.578 53.050 -0.059 0.000 0.853 152 N CB -0.604 37.858 38.487 -0.042 0.000 1.008 152 N HN 0.327 nan 8.380 nan 0.000 0.424 153 G N 0.520 109.285 108.800 -0.058 0.000 2.471 153 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 153 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 153 G C 1.318 176.174 174.900 -0.073 0.000 1.125 153 G CA 0.313 45.381 45.100 -0.054 0.000 0.775 153 G HN 0.199 nan 8.290 nan 0.000 0.548 154 I N 0.264 120.768 120.570 -0.111 0.000 2.585 154 I HA 0.133 4.303 4.170 0.000 0.000 0.254 154 I C 2.423 178.438 176.117 -0.170 0.000 1.129 154 I CA 0.531 61.718 61.300 -0.189 0.000 1.455 154 I CB -0.828 36.974 38.000 -0.331 0.000 1.111 154 I HN 0.144 nan 8.210 nan 0.000 0.433 155 L N 0.492 121.636 121.223 -0.132 0.000 2.554 155 L HA -0.076 4.264 4.340 0.000 0.000 0.226 155 L C 1.993 178.891 176.870 0.046 0.000 1.137 155 L CA 0.410 55.232 54.840 -0.029 0.000 0.863 155 L CB -0.430 41.591 42.059 -0.063 0.000 0.985 155 L HN 0.165 nan 8.230 nan 0.000 0.451 156 D N 0.820 121.214 120.400 -0.010 0.000 2.144 156 D HA -0.202 4.438 4.640 0.000 0.000 0.200 156 D C 1.578 177.854 176.300 -0.040 0.000 0.978 156 D CA 1.221 55.208 54.000 -0.022 0.000 0.833 156 D CB 0.171 40.947 40.800 -0.039 0.000 0.961 156 D HN 0.180 nan 8.370 nan 0.000 0.470 157 D N -1.001 119.345 120.400 -0.090 0.000 2.263 157 D HA -0.153 4.487 4.640 0.000 0.000 0.208 157 D C 1.060 177.171 176.300 -0.315 0.000 0.971 157 D CA 0.756 54.618 54.000 -0.229 0.000 0.867 157 D CB -0.286 40.303 40.800 -0.352 0.000 0.929 157 D HN 0.468 nan 8.370 nan 0.000 0.492 158 Y N -0.655 119.608 120.300 -0.063 0.000 2.457 158 Y HA 0.297 4.847 4.550 0.000 0.000 0.263 158 Y C 1.947 177.829 175.900 -0.030 0.000 1.164 158 Y CA 0.137 58.215 58.100 -0.037 0.000 1.274 158 Y CB 0.512 38.952 38.460 -0.033 0.000 1.097 158 Y HN -0.008 nan 8.280 nan 0.000 0.523 159 G N 0.565 109.406 108.800 0.068 0.000 2.189 159 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 159 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 159 G C 0.139 175.060 174.900 0.036 0.000 0.975 159 G CA 0.372 45.492 45.100 0.034 0.000 0.644 159 G HN 0.286 nan 8.290 nan 0.000 0.537 160 L N -0.093 121.164 121.223 0.057 0.000 2.431 160 L HA 0.785 5.125 4.340 0.000 0.000 0.260 160 L C 0.815 177.681 176.870 -0.006 0.000 1.098 160 L CA -0.284 54.568 54.840 0.021 0.000 0.800 160 L CB 1.708 43.777 42.059 0.017 0.000 1.210 160 L HN 0.219 nan 8.230 nan 0.000 0.465 161 S N -0.957 114.728 115.700 -0.026 0.000 2.745 161 S HA 0.254 4.724 4.470 0.000 0.000 0.306 161 S C 0.363 174.933 174.600 -0.049 0.000 1.137 161 S CA -0.527 57.651 58.200 -0.036 0.000 0.900 161 S CB 1.836 65.014 63.200 -0.037 0.000 1.176 161 S HN 0.398 nan 8.310 nan 0.000 0.520 162 V N 2.430 122.318 119.914 -0.043 0.000 2.913 162 V HA 0.003 4.123 4.120 0.000 0.000 0.260 162 V C 0.952 177.034 176.094 -0.020 0.000 1.098 162 V CA 1.802 64.083 62.300 -0.032 0.000 1.121 162 V CB -0.862 30.965 31.823 0.007 0.000 0.714 162 V HN 0.746 nan 8.190 nan 0.000 0.487 163 N N 0.444 119.119 118.700 -0.041 0.000 2.383 163 N HA 0.090 4.830 4.740 0.000 0.000 0.192 163 N C 0.413 175.897 175.510 -0.043 0.000 1.141 163 N CA 0.214 53.238 53.050 -0.042 0.000 0.851 163 N CB 0.201 38.645 38.487 -0.073 0.000 0.976 163 N HN 0.408 nan 8.380 nan 0.000 0.465 164 S N 0.003 115.664 115.700 -0.066 0.000 2.585 164 S HA 0.277 4.747 4.470 0.000 0.000 0.277 164 S C 0.812 175.333 174.600 -0.132 0.000 1.241 164 S CA -0.807 57.347 58.200 -0.077 0.000 1.041 164 S CB 1.554 64.712 63.200 -0.070 0.000 0.987 164 S HN 0.354 nan 8.310 nan 0.000 0.512 165 T N -0.312 114.186 114.554 -0.092 0.000 2.813 165 T HA 0.299 4.649 4.350 0.000 0.000 0.297 165 T C 0.767 175.350 174.700 -0.194 0.000 1.036 165 T CA -0.319 61.724 62.100 -0.094 0.000 1.044 165 T CB -0.050 68.819 68.868 0.001 0.000 0.993 165 T HN 0.361 nan 8.240 nan 0.000 0.535 166 F N 0.369 120.187 119.950 -0.220 0.000 2.293 166 F HA 0.022 4.549 4.527 0.000 0.000 0.300 166 F C 2.247 177.827 175.800 -0.368 0.000 1.086 166 F CA 0.990 58.701 58.000 -0.483 0.000 1.375 166 F CB -0.402 37.912 39.000 -1.143 0.000 1.045 166 F HN 0.544 nan 8.300 nan 0.000 0.516 167 D N -0.161 120.222 120.400 -0.029 0.000 2.144 167 D HA -0.154 4.486 4.640 0.000 0.000 0.200 167 D C 2.172 178.515 176.300 0.073 0.000 0.978 167 D CA 1.077 55.137 54.000 0.099 0.000 0.833 167 D CB -0.397 40.465 40.800 0.104 0.000 0.961 167 D HN 0.378 nan 8.370 nan 0.000 0.470 168 Q N 0.210 120.023 119.800 0.021 0.000 2.046 168 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 168 Q C 2.485 178.493 176.000 0.014 0.000 0.975 168 Q CA 1.451 57.264 55.803 0.016 0.000 0.836 168 Q CB -0.061 28.673 28.738 -0.007 0.000 0.896 168 Q HN 0.342 nan 8.270 nan 0.000 0.428 169 V N -2.019 117.888 119.914 -0.011 0.000 2.548 169 V HA -0.033 4.087 4.120 0.000 0.000 0.249 169 V C 2.120 178.234 176.094 0.033 0.000 1.055 169 V CA 1.518 63.809 62.300 -0.014 0.000 1.065 169 V CB -0.987 30.832 31.823 -0.007 0.000 0.681 169 V HN 0.250 nan 8.190 nan 0.000 0.462 170 A N 0.590 123.474 122.820 0.108 0.000 1.969 170 A HA 0.227 4.547 4.320 0.000 0.000 0.218 170 A C 2.394 180.038 177.584 0.100 0.000 1.169 170 A CA 1.919 54.051 52.037 0.159 0.000 0.635 170 A CB -0.777 18.418 19.000 0.324 0.000 0.810 170 A HN 0.927 nan 8.150 nan 0.000 0.445 171 A N -0.488 122.383 122.820 0.085 0.000 1.975 171 A HA 0.399 4.719 4.320 0.000 0.000 0.215 171 A C 2.306 179.933 177.584 0.072 0.000 1.170 171 A CA 1.283 53.364 52.037 0.073 0.000 0.656 171 A CB -0.669 18.372 19.000 0.069 0.000 0.821 171 A HN 0.938 nan 8.150 nan 0.000 0.449 172 A N -0.151 122.702 122.820 0.055 0.000 2.121 172 A HA 0.201 4.521 4.320 0.000 0.000 0.218 172 A C 1.518 179.170 177.584 0.114 0.000 1.154 172 A CA 1.641 53.733 52.037 0.090 0.000 0.679 172 A CB -0.802 18.216 19.000 0.030 0.000 0.795 172 A HN 0.636 nan 8.150 nan 0.000 0.458 173 T N 0.000 114.582 114.554 0.047 0.000 3.816 173 T HA 0.000 4.350 4.350 0.000 0.000 0.228 173 T CA 0.000 62.159 62.100 0.098 0.000 1.349 173 T CB 0.000 68.898 68.868 0.051 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658