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_D 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 1.977 124.858 122.820 0.102 0.000 2.456 2 A HA 0.593 4.913 4.320 0.000 0.000 0.288 2 A C -0.972 176.713 177.584 0.168 0.000 1.042 2 A CA -0.725 51.397 52.037 0.141 0.000 0.738 2 A CB 0.695 19.761 19.000 0.110 0.000 1.266 2 A HN 0.496 nan 8.150 nan 0.000 0.407 3 F N 3.421 123.434 119.950 0.104 0.000 2.629 3 F HA 0.387 4.914 4.527 0.000 0.000 0.377 3 F C 0.897 176.737 175.800 0.068 0.000 1.101 3 F CA 1.928 59.988 58.000 0.100 0.000 1.301 3 F CB 0.668 39.747 39.000 0.132 0.000 1.062 3 F HN 0.822 nan 8.300 nan 0.000 0.583 4 S N 4.644 119.928 115.700 -0.693 0.000 2.840 4 S HA 0.840 5.310 4.470 0.000 0.000 0.307 4 S C -1.006 173.241 174.600 -0.588 0.000 1.180 4 S CA -0.449 57.486 58.200 -0.441 0.000 0.846 4 S CB 1.673 64.755 63.200 -0.196 0.000 1.233 4 S HN 1.307 nan 8.310 nan 0.000 0.548 5 V N 1.177 120.935 119.914 -0.261 0.000 2.871 5 V HA 0.616 4.736 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 -0.378 61.808 62.300 -0.189 0.000 0.943 5 V CB 1.761 33.541 31.823 -0.072 0.000 1.125 5 V HN 1.150 nan 8.190 nan 0.000 0.440 6 N N 4.562 123.176 118.700 -0.144 0.000 2.292 6 N HA 0.889 5.629 4.740 0.000 0.000 0.303 6 N C -1.301 174.103 175.510 -0.175 0.000 1.140 6 N CA -0.069 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 -0.301 0.000 2.713 7 Y HA 0.438 4.988 4.550 -0.000 0.000 0.335 7 Y C -1.211 174.581 175.900 -0.180 0.000 1.222 7 Y CA -1.290 56.568 58.100 -0.403 0.000 1.061 7 Y CB 0.380 38.414 38.460 -0.710 0.000 1.314 7 Y HN 0.295 nan 8.280 nan 0.000 0.453 8 D N 0.042 120.515 120.400 0.121 0.000 2.313 8 D HA 0.315 4.955 4.640 0.000 0.000 0.247 8 D C 0.666 177.080 176.300 0.189 0.000 1.094 8 D CA 0.034 54.118 54.000 0.138 0.000 0.925 8 D CB 2.002 42.950 40.800 0.246 0.000 1.188 8 D HN 0.632 nan 8.370 nan 0.000 0.430 9 S N 0.314 116.045 115.700 0.052 0.000 2.440 9 S HA -0.160 4.310 4.470 0.000 0.000 0.238 9 S C 1.789 176.421 174.600 0.054 0.000 1.010 9 S CA 1.192 59.433 58.200 0.069 0.000 0.972 9 S CB -0.260 62.946 63.200 0.010 0.000 0.774 9 S HN 0.611 nan 8.310 nan 0.000 0.501 10 S N 0.345 115.992 115.700 -0.089 0.000 2.522 10 S HA 0.102 4.572 4.470 0.000 0.000 0.227 10 S C 0.952 175.403 174.600 -0.247 0.000 0.986 10 S CA 0.320 58.366 58.200 -0.257 0.000 0.929 10 S CB -0.445 62.448 63.200 -0.511 0.000 0.769 10 S HN 0.472 nan 8.310 nan 0.000 0.529 11 F N 1.698 121.740 119.950 0.153 0.000 2.653 11 F HA 0.479 5.006 4.527 -0.000 0.000 0.304 11 F C 2.193 178.076 175.800 0.138 0.000 1.092 11 F CA -0.598 57.487 58.000 0.143 0.000 1.279 11 F CB -0.386 38.404 39.000 -0.351 0.000 1.044 11 F HN 0.272 nan 8.300 nan 0.000 0.564 12 G N 0.577 109.542 108.800 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 1.012 46.230 45.100 0.196 0.000 0.767 12 G HN 0.478 nan 8.290 nan 0.000 0.552 13 G N -0.633 108.259 108.800 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 0.490 175.436 174.900 0.077 0.000 1.146 13 G CA -0.277 44.857 45.100 0.057 0.000 0.793 13 G HN 0.363 nan 8.290 nan 0.000 0.537 14 Y N 1.876 122.290 120.300 0.189 0.000 2.702 14 Y HA 0.231 4.781 4.550 0.000 0.000 0.336 14 Y C 1.336 177.363 175.900 0.212 0.000 1.235 14 Y CA -0.057 58.198 58.100 0.258 0.000 1.492 14 Y CB 0.695 39.422 38.460 0.444 0.000 1.308 14 Y HN 0.119 nan 8.280 nan 0.000 0.589 15 S N 2.430 118.298 115.700 0.280 0.000 2.616 15 S HA 0.309 4.779 4.470 0.000 0.000 0.277 15 S C 0.993 175.628 174.600 0.058 0.000 1.234 15 S CA -0.830 57.419 58.200 0.082 0.000 1.028 15 S CB 0.730 63.972 63.200 0.070 0.000 0.988 15 S HN 0.680 nan 8.310 nan 0.000 0.522 16 I N 1.246 121.660 120.570 -0.259 0.000 2.248 16 I HA -0.263 3.907 4.170 0.000 0.000 0.248 16 I C 2.741 178.899 176.117 0.068 0.000 1.107 16 I CA 1.870 63.026 61.300 -0.241 0.000 1.373 16 I CB -0.644 37.188 38.000 -0.281 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 2.387 17 H HA -0.176 4.380 4.556 0.000 0.000 0.299 17 H C 1.618 176.997 175.328 0.085 0.000 1.090 17 H CA 1.922 57.983 56.048 0.023 0.000 1.332 17 H CB 0.036 29.801 29.762 0.005 0.000 1.386 17 H HN 0.309 nan 8.280 nan 0.000 0.516 18 D N -0.072 120.476 120.400 0.246 0.000 2.097 18 D HA -0.171 4.469 4.640 0.000 0.000 0.195 18 D C 2.053 178.486 176.300 0.221 0.000 0.989 18 D CA 1.130 55.294 54.000 0.272 0.000 0.827 18 D CB -0.768 40.285 40.800 0.421 0.000 0.966 18 D HN 0.448 nan 8.370 nan 0.000 0.456 19 Y N 0.982 121.369 120.300 0.145 0.000 2.133 19 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 19 Y C 1.985 177.855 175.900 -0.050 0.000 1.134 19 Y CA 1.090 59.203 58.100 0.023 0.000 1.133 19 Y CB -0.367 38.098 38.460 0.007 0.000 0.987 19 Y HN -0.143 nan 8.280 nan 0.000 0.502 20 L N 0.568 121.733 121.223 -0.096 0.000 2.187 20 L HA -0.144 4.196 4.340 0.000 0.000 0.213 20 L C 2.643 179.403 176.870 -0.183 0.000 1.100 20 L CA 1.943 56.628 54.840 -0.259 0.000 0.765 20 L CB -1.540 40.374 42.059 -0.242 0.000 0.904 20 L HN 0.449 nan 8.230 nan 0.000 0.437 21 G N -1.736 106.946 108.800 -0.196 0.000 2.394 21 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 21 G HA3 -0.222 3.738 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 0.268 45.281 45.100 -0.145 0.000 0.786 21 G HN 0.427 nan 8.290 nan 0.000 0.533 22 Q N -1.186 118.566 119.800 -0.079 0.000 2.167 22 Q HA -0.113 4.227 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 1.035 56.799 55.803 -0.065 0.000 0.855 22 Q CB -0.161 28.557 28.738 -0.033 0.000 0.911 22 Q HN 0.698 nan 8.270 nan 0.000 0.438 23 W N 0.950 122.000 121.300 -0.417 0.000 2.407 23 W HA -0.089 4.571 4.660 -0.000 0.000 0.305 23 W C 2.212 178.650 176.519 -0.135 0.000 1.196 23 W CA 1.679 58.800 57.345 -0.373 0.000 1.311 23 W CB -0.215 28.848 29.460 -0.662 0.000 1.135 23 W HN 0.041 nan 8.180 nan 0.000 0.514 24 A N -0.533 122.353 122.820 0.110 0.000 2.067 24 A HA -0.150 4.170 4.320 0.000 0.000 0.219 24 A C 1.978 179.535 177.584 -0.045 0.000 1.158 24 A CA 1.918 53.965 52.037 0.016 0.000 0.661 24 A CB -1.166 17.894 19.000 0.101 0.000 0.801 24 A HN 0.329 nan 8.150 nan 0.000 0.452 25 S N -0.118 115.548 115.700 -0.058 0.000 2.335 25 S HA -0.145 4.325 4.470 0.000 0.000 0.217 25 S C 2.225 176.780 174.600 -0.075 0.000 1.032 25 S CA 2.288 60.460 58.200 -0.047 0.000 0.985 25 S CB -0.672 62.509 63.200 -0.033 0.000 0.896 25 S HN 0.791 nan 8.310 nan 0.000 0.445 26 T N -1.474 113.010 114.554 -0.117 0.000 3.035 26 T HA 0.041 4.391 4.350 0.000 0.000 0.268 26 T C 1.485 176.070 174.700 -0.191 0.000 1.109 26 T CA 0.676 62.696 62.100 -0.134 0.000 1.119 26 T CB -0.595 68.200 68.868 -0.122 0.000 0.900 26 T HN 0.405 nan 8.240 nan 0.000 0.503 27 F N 2.606 122.298 119.950 -0.431 0.000 2.367 27 F HA 0.352 4.879 4.527 0.000 0.000 0.298 27 F C 1.420 177.053 175.800 -0.277 0.000 1.094 27 F CA 0.661 58.367 58.000 -0.491 0.000 1.409 27 F CB -0.483 37.989 39.000 -0.881 0.000 1.064 27 F HN 0.563 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 0.439 178.054 177.584 0.052 0.000 1.796 40 A CA -0.064 51.998 52.037 0.041 0.000 1.445 40 A CB -0.890 18.167 19.000 0.095 0.000 1.074 40 A HN 0.299 nan 8.150 nan 0.000 0.621 41 N N 0.969 119.685 118.700 0.026 0.000 2.525 41 N HA 0.256 4.996 4.740 0.000 0.000 0.271 41 N C 0.420 175.946 175.510 0.026 0.000 1.194 41 N CA 0.588 53.651 53.050 0.022 0.000 0.964 41 N CB 1.099 39.578 38.487 -0.014 0.000 1.126 41 N HN 0.558 nan 8.380 nan 0.000 0.452 42 S N 0.734 116.444 115.700 0.016 0.000 2.758 42 S HA 0.832 5.302 4.470 0.000 0.000 0.292 42 S C 0.512 175.051 174.600 -0.102 0.000 1.131 42 S CA -0.606 57.596 58.200 0.004 0.000 0.997 42 S CB 1.359 64.555 63.200 -0.006 0.000 1.111 42 S HN 0.577 nan 8.310 nan 0.000 0.552 43 G N -1.067 107.608 108.800 -0.208 0.000 3.008 43 G HA2 0.762 4.721 3.960 0.000 0.000 0.181 43 G HA3 0.762 4.721 3.960 0.000 0.000 0.181 43 G C -0.139 174.343 174.900 -0.697 0.000 1.309 43 G CA -0.604 44.145 45.100 -0.585 0.000 1.009 43 G HN 1.153 nan 8.290 nan 0.000 0.584 44 G N -1.971 106.218 108.800 -1.019 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 -1.789 172.627 174.900 -0.807 0.000 1.408 44 G CA -0.755 43.952 45.100 -0.654 0.000 0.852 44 G HN 0.313 nan 8.290 nan 0.000 0.487 45 F N -1.040 118.867 119.950 -0.071 0.000 2.541 45 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 45 F C -0.490 175.475 175.800 0.274 0.000 1.057 45 F CA -0.711 57.344 58.000 0.091 0.000 0.975 45 F CB 2.218 41.290 39.000 0.121 0.000 1.246 45 F HN 0.477 nan 8.300 nan 0.000 0.484 46 Y N 0.070 120.610 120.300 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 0.173 0.000 1.011 46 Y CA -0.799 57.468 58.100 0.279 0.000 1.093 46 Y CB 1.800 40.417 38.460 0.263 0.000 1.201 46 Y HN 0.793 nan 8.280 nan 0.000 0.455 47 G N 2.541 110.906 108.800 -0.724 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 0.122 174.898 174.900 -0.207 0.000 1.042 47 G CA 0.219 44.984 45.100 -0.558 0.000 0.775 47 G HN 1.936 nan 8.290 nan 0.000 0.501 48 G N -2.296 106.440 108.800 -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 0.504 175.430 174.900 0.043 0.000 1.295 48 G CA 0.937 46.010 45.100 -0.046 0.000 0.869 48 G HN 1.627 nan 8.290 nan 0.000 0.522 49 S N -1.592 114.126 115.700 0.030 0.000 2.731 49 S HA 0.273 4.743 4.470 0.000 0.000 0.244 49 S C 1.323 176.002 174.600 0.131 0.000 1.084 49 S CA 0.627 58.892 58.200 0.107 0.000 0.877 49 S CB 0.223 63.469 63.200 0.077 0.000 0.798 49 S HN 0.493 nan 8.310 nan 0.000 0.496 50 L N 2.673 123.867 121.223 -0.048 0.000 2.728 50 L HA 0.538 4.878 4.340 0.000 0.000 0.238 50 L C 0.333 176.796 176.870 -0.678 0.000 1.143 50 L CA 0.210 54.969 54.840 -0.134 0.000 0.937 50 L CB 0.243 42.310 42.059 0.014 0.000 1.225 50 L HN 0.615 nan 8.230 nan 0.000 0.507 51 S N -2.608 112.570 115.700 -0.870 0.000 2.597 51 S HA 0.870 5.340 4.470 0.000 0.000 0.274 51 S C -0.506 173.820 174.600 -0.457 0.000 1.132 51 S CA -0.154 57.462 58.200 -0.974 0.000 0.835 51 S CB 1.696 64.612 63.200 -0.474 0.000 1.092 51 S HN 0.235 nan 8.310 nan 0.000 0.457 52 G N 0.277 108.971 108.800 -0.177 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 0.224 175.232 174.900 0.181 0.000 1.313 52 G CA 0.074 45.225 45.100 0.084 0.000 0.830 52 G HN 1.713 nan 8.290 nan 0.000 0.506 53 S N -1.301 114.527 115.700 0.213 0.000 2.562 53 S HA 0.249 4.719 4.470 0.000 0.000 0.221 53 S C 0.688 175.439 174.600 0.253 0.000 0.975 53 S CA 1.268 59.596 58.200 0.214 0.000 0.918 53 S CB -0.345 62.986 63.200 0.218 0.000 0.772 53 S HN 1.121 nan 8.310 nan 0.000 0.531 54 Q N -1.244 118.758 119.800 0.336 0.000 2.578 54 Q HA 0.531 4.871 4.340 0.000 0.000 0.284 54 Q C -2.007 174.147 176.000 0.257 0.000 0.960 54 Q CA -1.170 54.794 55.803 0.267 0.000 0.809 54 Q CB 0.908 29.767 28.738 0.201 0.000 1.462 54 Q HN 0.262 nan 8.270 nan 0.000 0.392 55 Y N 0.594 120.835 120.300 -0.097 0.000 2.322 55 Y HA 0.750 5.300 4.550 -0.000 0.000 0.324 55 Y C -1.636 173.946 175.900 -0.530 0.000 1.027 55 Y CA -0.333 57.523 58.100 -0.407 0.000 1.179 55 Y CB 1.693 39.883 38.460 -0.450 0.000 1.136 55 Y HN 0.975 nan 8.280 nan 0.000 0.449 56 A N 6.495 128.662 122.820 -1.089 0.000 2.354 56 A HA 0.896 5.216 4.320 0.000 0.000 0.321 56 A C -1.690 175.235 177.584 -1.099 0.000 1.125 56 A CA -0.899 50.495 52.037 -1.071 0.000 0.799 56 A CB 1.447 19.749 19.000 -1.164 0.000 1.293 56 A HN 0.845 nan 8.150 nan 0.000 0.452 57 I N 0.158 120.219 120.570 -0.847 0.000 2.743 57 I HA 0.460 4.630 4.170 0.000 0.000 0.292 57 I C -0.869 175.108 176.117 -0.235 0.000 1.343 57 I CA -0.121 60.863 61.300 -0.526 0.000 1.038 57 I CB 2.065 39.821 38.000 -0.406 0.000 1.311 57 I HN 0.657 nan 8.210 nan 0.000 0.426 58 S N 4.274 119.886 115.700 -0.146 0.000 2.509 58 S HA 0.469 4.939 4.470 0.000 0.000 0.297 58 S C -0.308 174.201 174.600 -0.150 0.000 1.118 58 S CA -0.280 57.876 58.200 -0.073 0.000 1.074 58 S CB 1.657 64.801 63.200 -0.094 0.000 1.038 58 S HN 0.702 nan 8.310 nan 0.000 0.498 59 S N 2.208 117.727 115.700 -0.302 0.000 2.563 59 S HA 0.090 4.560 4.470 0.000 0.000 0.284 59 S C 1.067 175.405 174.600 -0.437 0.000 1.331 59 S CA 0.299 58.042 58.200 -0.762 0.000 1.047 59 S CB 0.658 63.294 63.200 -0.940 0.000 0.859 59 S HN 0.850 nan 8.310 nan 0.000 0.514 60 T N 2.865 117.161 114.554 -0.430 0.000 3.122 60 T HA 0.430 4.780 4.350 0.000 0.000 0.250 60 T C 1.173 175.738 174.700 -0.226 0.000 1.067 60 T CA 0.550 62.500 62.100 -0.251 0.000 0.966 60 T CB -0.404 68.355 68.868 -0.183 0.000 1.002 60 T HN 0.649 nan 8.240 nan 0.000 0.542 61 A N 2.224 124.869 122.820 -0.293 0.000 1.909 61 A HA 0.180 4.500 4.320 0.000 0.000 0.209 61 A C 1.821 179.301 177.584 -0.174 0.000 1.247 61 A CA 0.878 52.784 52.037 -0.218 0.000 0.660 61 A CB -0.135 18.719 19.000 -0.243 0.000 0.910 61 A HN 0.618 nan 8.150 nan 0.000 0.465 62 N N -1.711 116.870 118.700 -0.198 0.000 2.171 62 N HA 0.055 4.795 4.740 0.000 0.000 0.212 62 N C -0.180 175.257 175.510 -0.123 0.000 1.184 62 N CA 0.493 53.460 53.050 -0.138 0.000 0.888 62 N CB 0.323 38.736 38.487 -0.124 0.000 1.038 62 N HN 0.203 nan 8.380 nan 0.000 0.517 63 Q N -0.992 118.716 119.800 -0.153 0.000 2.480 63 Q HA -0.159 4.181 4.340 0.000 0.000 0.265 63 Q C 0.334 176.282 176.000 -0.086 0.000 1.072 63 Q CA 1.058 56.790 55.803 -0.119 0.000 1.018 63 Q CB -2.355 26.331 28.738 -0.086 0.000 1.433 63 Q HN 0.484 nan 8.270 nan 0.000 0.513 64 V N -2.449 117.412 119.914 -0.090 0.000 3.273 64 V HA 0.075 4.195 4.120 0.000 0.000 0.208 64 V C 0.310 176.407 176.094 0.005 0.000 1.464 64 V CA 1.134 63.414 62.300 -0.034 0.000 1.270 64 V CB 0.976 32.787 31.823 -0.020 0.000 1.161 64 V HN 0.265 nan 8.190 nan 0.000 0.512 65 T N 3.506 118.042 114.554 -0.029 0.000 2.792 65 T HA 0.574 4.924 4.350 0.000 0.000 0.286 65 T C -0.073 174.764 174.700 0.229 0.000 0.970 65 T CA 1.032 63.159 62.100 0.045 0.000 1.187 65 T CB 0.200 68.989 68.868 -0.132 0.000 0.915 65 T HN 0.949 nan 8.240 nan 0.000 0.529 66 A N 3.437 126.513 122.820 0.426 0.000 2.583 66 A HA 0.935 5.255 4.320 0.000 0.000 0.289 66 A C -1.256 176.725 177.584 0.662 0.000 1.151 66 A CA -1.085 51.236 52.037 0.474 0.000 0.695 66 A CB 1.514 20.608 19.000 0.156 0.000 1.290 66 A HN 0.832 nan 8.150 nan 0.000 0.419 67 F N -1.573 118.524 119.950 0.245 0.000 2.645 67 F HA 0.778 5.305 4.527 0.000 0.000 0.310 67 F C -1.629 174.044 175.800 -0.213 0.000 1.102 67 F CA -1.089 56.834 58.000 -0.128 0.000 0.952 67 F CB 1.572 40.251 39.000 -0.536 0.000 1.326 67 F HN 0.356 nan 8.300 nan 0.000 0.456 68 V N 2.699 122.526 119.914 -0.145 0.000 2.409 68 V HA 0.746 4.866 4.120 0.000 0.000 0.290 68 V C -0.136 175.947 176.094 -0.019 0.000 1.017 68 V CA -0.643 61.549 62.300 -0.180 0.000 0.841 68 V CB 1.023 32.772 31.823 -0.124 0.000 1.003 68 V HN 1.160 nan 8.190 nan 0.000 0.426 69 A N 3.796 126.655 122.820 0.065 0.000 2.328 69 A HA 0.847 5.167 4.320 0.000 0.000 0.284 69 A C 0.568 178.206 177.584 0.090 0.000 1.160 69 A CA 0.256 52.364 52.037 0.118 0.000 0.818 69 A CB 0.826 19.957 19.000 0.219 0.000 1.087 69 A HN 1.009 nan 8.150 nan 0.000 0.504 70 G N -0.070 108.776 108.800 0.076 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 0.387 175.343 174.900 0.093 0.000 1.230 70 G CA -0.084 45.068 45.100 0.087 0.000 0.996 70 G HN 2.079 nan 8.290 nan 0.000 0.490 71 G N 0.123 108.982 108.800 0.099 0.000 2.390 71 G HA2 0.069 4.029 3.960 0.000 0.000 0.202 71 G HA3 0.069 4.029 3.960 0.000 0.000 0.202 71 G C -0.650 174.307 174.900 0.094 0.000 1.210 71 G CA 0.237 45.390 45.100 0.088 0.000 1.271 71 G HN 1.459 nan 8.290 nan 0.000 0.543 72 N N 0.819 119.567 118.700 0.081 0.000 2.607 72 N HA 0.590 5.330 4.740 0.000 0.000 0.271 72 N C -0.648 174.882 175.510 0.032 0.000 1.142 72 N CA -0.389 52.697 53.050 0.060 0.000 0.810 72 N CB 0.376 38.889 38.487 0.043 0.000 1.306 72 N HN 0.653 nan 8.380 nan 0.000 0.536 73 L N 0.915 122.170 121.223 0.053 0.000 2.313 73 L HA 0.736 5.076 4.340 0.000 0.000 0.268 73 L C -0.084 176.668 176.870 -0.197 0.000 1.010 73 L CA -0.781 54.065 54.840 0.010 0.000 0.814 73 L CB 2.167 44.365 42.059 0.232 0.000 1.304 73 L HN 0.284 nan 8.230 nan 0.000 0.441 74 T N -0.260 114.053 114.554 -0.401 0.000 3.172 74 T HA 0.246 4.596 4.350 0.000 0.000 0.320 74 T C -1.488 172.945 174.700 -0.446 0.000 1.085 74 T CA -0.529 61.202 62.100 -0.615 0.000 1.052 74 T CB 1.071 69.451 68.868 -0.812 0.000 1.107 74 T HN 0.376 nan 8.240 nan 0.000 0.458 75 Y N 2.384 122.473 120.300 -0.352 0.000 2.323 75 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 75 Y C 0.103 175.986 175.900 -0.028 0.000 1.092 75 Y CA -0.250 57.820 58.100 -0.050 0.000 1.150 75 Y CB 1.061 39.650 38.460 0.215 0.000 1.200 75 Y HN 0.532 nan 8.280 nan 0.000 0.472 76 T N 8.575 122.744 114.554 -0.641 0.000 2.762 76 T HA 0.148 4.498 4.350 0.000 0.000 0.303 76 T C 0.574 174.809 174.700 -0.775 0.000 0.977 76 T CA -0.505 61.319 62.100 -0.460 0.000 0.961 76 T CB 0.850 69.602 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 -0.433 0.000 1.913 77 L HA 0.276 4.616 4.340 0.000 0.000 0.215 77 L C 1.306 177.944 176.870 -0.387 0.000 1.117 77 L CA 1.742 56.368 54.840 -0.357 0.000 0.798 77 L CB -0.426 41.571 42.059 -0.104 0.000 0.893 77 L HN 0.639 nan 8.230 nan 0.000 0.440 78 F N -0.983 118.980 119.950 0.022 0.000 2.727 78 F HA 0.206 4.733 4.527 0.000 0.000 0.302 78 F C 1.064 176.865 175.800 0.003 0.000 1.097 78 F CA -0.511 57.506 58.000 0.029 0.000 1.330 78 F CB -0.629 38.397 39.000 0.044 0.000 1.084 78 F HN 0.196 nan 8.300 nan 0.000 0.578 79 N N 1.206 119.970 118.700 0.107 0.000 2.326 79 N HA -0.045 4.695 4.740 0.000 0.000 0.239 79 N C -0.185 175.330 175.510 0.008 0.000 1.301 79 N CA 0.164 53.245 53.050 0.052 0.000 0.909 79 N CB 0.380 38.882 38.487 0.024 0.000 1.156 79 N HN -0.001 nan 8.380 nan 0.000 0.462 80 E N 0.921 121.116 120.200 -0.008 0.000 2.197 80 E HA 0.377 4.727 4.350 0.000 0.000 0.281 80 E C -2.465 174.089 176.600 -0.077 0.000 0.995 80 E CA -1.852 54.529 56.400 -0.031 0.000 0.808 80 E CB 0.870 30.558 29.700 -0.020 0.000 1.093 80 E HN 0.395 nan 8.360 nan 0.000 0.394 81 P HA 0.212 nan 4.420 nan 0.000 0.279 81 P C -1.079 176.170 177.300 -0.086 0.000 1.239 81 P CA -0.354 62.697 63.100 -0.081 0.000 0.789 81 P CB 1.074 32.704 31.700 -0.118 0.000 0.933 82 A N 2.334 125.138 122.820 -0.027 0.000 2.407 82 A HA 0.260 4.580 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 0.016 52.045 52.037 -0.012 0.000 0.785 82 A CB -0.954 18.085 19.000 0.065 0.000 1.020 82 A HN 0.821 nan 8.150 nan 0.000 0.489 83 H N -0.226 118.732 119.070 -0.187 0.000 2.677 83 H HA -0.156 4.400 4.556 -0.000 0.000 0.321 83 H C 0.025 175.289 175.328 -0.107 0.000 1.171 83 H CA 1.280 57.291 56.048 -0.062 0.000 1.139 83 H CB -1.480 28.381 29.762 0.166 0.000 1.515 83 H HN 1.157 nan 8.280 nan 0.000 0.423 84 T N -0.481 113.885 114.554 -0.314 0.000 2.912 84 T HA 0.505 4.855 4.350 0.000 0.000 0.299 84 T C -0.671 174.060 174.700 0.052 0.000 1.052 84 T CA -1.047 60.919 62.100 -0.223 0.000 0.996 84 T CB 2.127 70.748 68.868 -0.412 0.000 1.070 84 T HN 0.278 nan 8.240 nan 0.000 0.465 85 L N 4.356 125.782 121.223 0.337 0.000 2.280 85 L HA 0.689 5.029 4.340 0.000 0.000 0.287 85 L C -1.051 175.925 176.870 0.178 0.000 1.023 85 L CA -0.758 54.197 54.840 0.190 0.000 0.819 85 L CB 0.171 42.263 42.059 0.055 0.000 1.212 85 L HN 0.819 nan 8.230 nan 0.000 0.420 86 Y N 3.421 123.746 120.300 0.043 0.000 2.598 86 Y HA 1.025 5.575 4.550 -0.000 0.000 0.340 86 Y C 0.230 176.150 175.900 0.032 0.000 1.038 86 Y CA -0.479 57.634 58.100 0.022 0.000 1.100 86 Y CB 1.542 39.992 38.460 -0.017 0.000 1.281 86 Y HN 0.888 nan 8.280 nan 0.000 0.488 87 G N 1.109 110.009 108.800 0.166 0.000 2.302 87 G HA2 0.257 4.217 3.960 0.000 0.000 0.276 87 G HA3 0.257 4.217 3.960 0.000 0.000 0.276 87 G C -2.069 172.881 174.900 0.084 0.000 1.316 87 G CA -1.255 43.893 45.100 0.079 0.000 0.988 87 G HN 0.722 nan 8.290 nan 0.000 0.479 88 Q N -0.616 119.222 119.800 0.064 0.000 2.293 88 Q HA 0.713 5.053 4.340 0.000 0.000 0.261 88 Q C -0.514 175.525 176.000 0.064 0.000 0.960 88 Q CA -0.483 55.359 55.803 0.065 0.000 0.882 88 Q CB 2.137 30.912 28.738 0.062 0.000 1.275 88 Q HN 0.665 nan 8.270 nan 0.000 0.445 89 L N 2.969 124.229 121.223 0.062 0.000 2.276 89 L HA 0.400 4.740 4.340 0.000 0.000 0.286 89 L C -0.586 176.324 176.870 0.066 0.000 1.024 89 L CA 0.282 55.159 54.840 0.061 0.000 0.826 89 L CB 0.787 42.874 42.059 0.047 0.000 1.211 89 L HN 0.583 nan 8.230 nan 0.000 0.422 90 D N 0.989 121.430 120.400 0.068 0.000 2.648 90 D HA 0.125 4.765 4.640 0.000 0.000 0.261 90 D C 0.599 176.939 176.300 0.067 0.000 1.261 90 D CA 0.963 55.005 54.000 0.070 0.000 1.011 90 D CB 0.032 40.870 40.800 0.063 0.000 1.092 90 D HN 0.583 nan 8.370 nan 0.000 0.417 91 S N -0.170 115.564 115.700 0.056 0.000 2.707 91 S HA 0.569 5.039 4.470 0.000 0.000 0.276 91 S C -0.345 174.285 174.600 0.051 0.000 1.179 91 S CA -0.625 57.605 58.200 0.051 0.000 0.992 91 S CB 1.854 65.071 63.200 0.028 0.000 1.030 91 S HN 0.126 nan 8.310 nan 0.000 0.554 92 L N 1.411 122.667 121.223 0.056 0.000 2.409 92 L HA 0.377 4.717 4.340 0.000 0.000 0.262 92 L C -0.929 175.891 176.870 -0.083 0.000 1.346 92 L CA 0.206 55.034 54.840 -0.020 0.000 0.848 92 L CB 0.933 43.013 42.059 0.035 0.000 1.006 92 L HN 0.784 nan 8.230 nan 0.000 0.505 93 S N 2.596 118.212 115.700 -0.140 0.000 2.489 93 S HA 0.677 5.147 4.470 0.000 0.000 0.277 93 S C -0.314 174.143 174.600 -0.238 0.000 1.230 93 S CA -0.070 58.068 58.200 -0.104 0.000 1.053 93 S CB 0.392 63.562 63.200 -0.051 0.000 0.955 93 S HN 0.298 nan 8.310 nan 0.000 0.488 94 F N 1.061 121.014 119.950 0.005 0.000 2.497 94 F HA 0.868 5.395 4.527 0.000 0.000 0.331 94 F C 1.112 176.995 175.800 0.138 0.000 1.060 94 F CA -0.082 57.949 58.000 0.052 0.000 0.989 94 F CB 1.846 40.759 39.000 -0.145 0.000 1.245 94 F HN 0.802 nan 8.300 nan 0.000 0.486 95 G N 0.559 109.671 108.800 0.519 0.000 2.373 95 G HA2 0.273 4.233 3.960 0.000 0.000 0.250 95 G HA3 0.273 4.233 3.960 0.000 0.000 0.250 95 G C -2.403 172.711 174.900 0.355 0.000 1.304 95 G CA -0.891 44.433 45.100 0.373 0.000 0.948 95 G HN 0.414 nan 8.290 nan 0.000 0.474 96 D N 0.202 120.735 120.400 0.221 0.000 2.498 96 D HA 0.662 5.302 4.640 0.000 0.000 0.247 96 D C 0.488 176.850 176.300 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 42.258 40.800 0.123 0.000 1.361 96 D HN 1.804 nan 8.370 nan 0.000 0.484 97 G N 0.631 109.478 108.800 0.078 0.000 2.722 97 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 97 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 97 G C -1.194 173.733 174.900 0.044 0.000 1.282 97 G CA -0.833 44.295 45.100 0.045 0.000 0.817 97 G HN 0.440 nan 8.290 nan 0.000 0.605 98 L N 0.924 122.165 121.223 0.030 0.000 2.362 98 L HA 0.802 5.141 4.340 0.000 0.000 0.271 98 L C 0.301 177.197 176.870 0.043 0.000 1.002 98 L CA -0.900 53.967 54.840 0.045 0.000 0.818 98 L CB 2.458 44.542 42.059 0.041 0.000 1.298 98 L HN 0.714 nan 8.230 nan 0.000 0.420 99 S N 0.461 116.188 115.700 0.045 0.000 2.549 99 S HA 0.862 5.332 4.470 0.000 0.000 0.280 99 S C 0.051 174.604 174.600 -0.077 0.000 1.109 99 S CA 0.067 58.261 58.200 -0.010 0.000 0.905 99 S CB 2.046 65.232 63.200 -0.023 0.000 1.081 99 S HN 1.109 nan 8.310 nan 0.000 0.477 100 G N 1.232 109.952 108.800 -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 0.727 175.337 174.900 -0.483 0.000 1.233 100 G CA 0.526 45.471 45.100 -0.258 0.000 0.936 100 G HN 2.214 nan 8.290 nan 0.000 0.571 101 G N -2.312 105.992 108.800 -0.827 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 0.532 175.215 174.900 -0.362 0.000 0.994 101 G CA 1.226 45.486 45.100 -1.400 0.000 0.644 101 G HN 1.130 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 1.968 55.959 54.000 -0.014 0.000 1.197 102 D CB -0.891 39.891 40.800 -0.031 0.000 1.041 102 D HN 0.397 nan 8.370 nan 0.000 0.304 103 T N -1.365 113.204 114.554 0.025 0.000 3.014 103 T HA 0.127 4.477 4.350 0.000 0.000 0.263 103 T C 0.931 175.685 174.700 0.090 0.000 1.078 103 T CA 0.328 62.457 62.100 0.048 0.000 1.135 103 T CB 0.106 68.979 68.868 0.009 0.000 0.895 103 T HN -0.083 nan 8.240 nan 0.000 0.480 104 S N 2.073 117.779 115.700 0.010 0.000 2.600 104 S HA 0.646 5.116 4.470 0.000 0.000 0.300 104 S C -2.832 171.509 174.600 -0.432 0.000 1.087 104 S CA -1.380 56.759 58.200 -0.102 0.000 0.965 104 S CB 1.955 65.079 63.200 -0.127 0.000 1.089 104 S HN 0.135 nan 8.310 nan 0.000 0.496 105 P HA 0.196 nan 4.420 nan 0.000 0.272 105 P C -0.946 175.963 177.300 -0.651 0.000 1.240 105 P CA -0.212 62.158 63.100 -1.216 0.000 0.791 105 P CB 0.171 31.435 31.700 -0.728 0.000 0.978 106 Y N 0.098 120.138 120.300 -0.433 0.000 2.397 106 Y HA 0.351 4.901 4.550 0.000 0.000 0.335 106 Y C 1.277 177.070 175.900 -0.179 0.000 1.213 106 Y CA 1.085 59.046 58.100 -0.232 0.000 1.391 106 Y CB 0.539 38.886 38.460 -0.188 0.000 1.293 106 Y HN 0.364 nan 8.280 nan 0.000 0.557 107 S N 1.777 117.502 115.700 0.041 0.000 2.596 107 S HA 0.591 5.061 4.470 0.000 0.000 0.270 107 S C -1.594 173.017 174.600 0.018 0.000 1.155 107 S CA -1.126 57.074 58.200 0.000 0.000 0.827 107 S CB 1.294 64.472 63.200 -0.037 0.000 1.130 107 S HN 0.359 nan 8.310 nan 0.000 0.467 108 I N 2.499 123.077 120.570 0.014 0.000 2.342 108 I HA 0.319 4.489 4.170 0.000 0.000 0.291 108 I C 1.544 177.678 176.117 0.028 0.000 1.010 108 I CA -0.095 61.227 61.300 0.036 0.000 1.308 108 I CB 1.239 39.272 38.000 0.054 0.000 1.400 108 I HN 0.952 nan 8.210 nan 0.000 0.488 109 Q N 5.830 125.650 119.800 0.034 0.000 2.079 109 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 109 Q C 0.392 176.410 176.000 0.030 0.000 0.974 109 Q CA 1.521 57.338 55.803 0.024 0.000 0.840 109 Q CB 0.257 29.008 28.738 0.023 0.000 0.898 109 Q HN 0.523 nan 8.270 nan 0.000 0.430 110 V N 1.798 121.743 119.914 0.051 0.000 2.383 110 V HA 0.454 4.574 4.120 0.000 0.000 0.264 110 V C -2.727 173.419 176.094 0.087 0.000 1.001 110 V CA -2.580 59.756 62.300 0.061 0.000 0.828 110 V CB 1.056 32.918 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 -0.564 176.776 177.300 0.067 0.000 1.209 111 P CA 0.232 63.366 63.100 0.055 0.000 0.776 111 P CB 1.070 32.772 31.700 0.004 0.000 0.876 112 D N -0.005 120.407 120.400 0.020 0.000 3.099 112 D HA 0.134 4.774 4.640 0.000 0.000 0.291 112 D C -0.116 175.869 176.300 -0.525 0.000 1.209 112 D CA 0.833 54.754 54.000 -0.133 0.000 1.032 112 D CB 0.218 40.960 40.800 -0.097 0.000 1.324 112 D HN 0.060 nan 8.370 nan 0.000 0.440 113 V N 0.080 119.669 119.914 -0.543 0.000 2.876 113 V HA 0.641 4.761 4.120 0.000 0.000 0.312 113 V C -0.900 175.006 176.094 -0.315 0.000 1.085 113 V CA -0.798 61.081 62.300 -0.702 0.000 0.945 113 V CB 2.175 33.269 31.823 -1.215 0.000 1.017 113 V HN 0.079 nan 8.190 nan 0.000 0.428 114 S N 3.260 118.727 115.700 -0.389 0.000 2.776 114 S HA 0.693 5.163 4.470 0.000 0.000 0.284 114 S C -1.289 173.124 174.600 -0.311 0.000 1.160 114 S CA -0.369 57.700 58.200 -0.219 0.000 1.051 114 S CB 0.292 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 1.206 176.935 175.800 -0.119 0.000 1.100 115 F CA -0.058 57.904 58.000 -0.062 0.000 1.116 115 F CB 1.823 40.843 39.000 0.033 0.000 1.166 115 F HN 0.672 nan 8.300 nan 0.000 0.511 116 G N -0.294 108.462 108.800 -0.074 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 0.040 174.861 174.900 -0.131 0.000 1.369 116 G CA -0.504 44.544 45.100 -0.087 0.000 0.912 116 G HN 1.084 nan 8.290 nan 0.000 0.479 117 G N -0.587 108.211 108.800 -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 1.035 176.063 174.900 0.214 0.000 1.055 117 G CA 0.604 45.752 45.100 0.080 0.000 0.922 117 G HN 0.794 nan 8.290 nan 0.000 0.503 118 L N -0.765 120.575 121.223 0.195 0.000 2.201 118 L HA -0.003 4.337 4.340 0.000 0.000 0.212 118 L C 1.541 178.518 176.870 0.178 0.000 1.105 118 L CA 0.651 55.643 54.840 0.253 0.000 0.775 118 L CB -0.377 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 1.074 119.855 118.700 0.134 0.000 2.702 119 N HA -0.200 4.540 4.740 0.000 0.000 0.255 119 N C -0.602 174.956 175.510 0.081 0.000 0.983 119 N CA 0.747 53.857 53.050 0.100 0.000 0.768 119 N CB -0.918 37.631 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 0.546 4.886 4.340 0.000 0.000 0.284 120 L C -0.063 176.840 176.870 0.054 0.000 1.013 120 L CA -0.141 54.732 54.840 0.056 0.000 0.819 120 L CB 1.702 43.789 42.059 0.047 0.000 1.227 120 L HN 0.142 nan 8.230 nan 0.000 0.417 121 S N 3.017 118.748 115.700 0.051 0.000 2.526 121 S HA 0.783 5.253 4.470 0.000 0.000 0.293 121 S C -0.929 173.706 174.600 0.057 0.000 1.092 121 S CA -0.291 57.944 58.200 0.058 0.000 0.980 121 S CB 1.457 64.691 63.200 0.058 0.000 1.048 121 S HN 0.651 nan 8.310 nan 0.000 0.483 122 S N 3.618 119.364 115.700 0.076 0.000 2.672 122 S HA 0.475 4.945 4.470 0.000 0.000 0.291 122 S C -0.427 174.233 174.600 0.101 0.000 1.145 122 S CA -0.824 57.419 58.200 0.073 0.000 1.013 122 S CB 0.904 64.150 63.200 0.076 0.000 1.017 122 S HN 0.783 nan 8.310 nan 0.000 0.487 123 L N 1.274 122.525 121.223 0.048 0.000 2.418 123 L HA 0.560 4.900 4.340 0.000 0.000 0.265 123 L C 0.505 177.306 176.870 -0.115 0.000 1.143 123 L CA -0.873 53.971 54.840 0.006 0.000 0.809 123 L CB 0.346 42.387 42.059 -0.030 0.000 1.124 123 L HN 0.575 nan 8.230 nan 0.000 0.456 124 Q N 1.411 120.963 119.800 -0.413 0.000 2.479 124 Q HA 0.228 4.568 4.340 0.000 0.000 0.267 124 Q C 0.800 176.605 176.000 -0.325 0.000 1.071 124 Q CA 1.159 56.563 55.803 -0.665 0.000 0.935 124 Q CB 0.632 28.600 28.738 -1.282 0.000 1.295 124 Q HN 1.095 nan 8.270 nan 0.000 0.476 125 A N 1.306 123.969 122.820 -0.262 0.000 3.528 125 A HA -0.213 4.107 4.320 0.000 0.000 0.246 125 A C 0.989 178.503 177.584 -0.117 0.000 1.115 125 A CA 1.251 53.190 52.037 -0.164 0.000 1.486 125 A CB -1.713 17.203 19.000 -0.141 0.000 1.018 125 A HN 0.865 nan 8.150 nan 0.000 0.877 126 Q N -0.625 119.106 119.800 -0.115 0.000 2.408 126 Q HA 0.373 4.713 4.340 0.000 0.000 0.205 126 Q C 1.620 177.561 176.000 -0.100 0.000 0.919 126 Q CA 0.873 56.628 55.803 -0.080 0.000 0.932 126 Q CB 0.289 28.995 28.738 -0.052 0.000 1.058 126 Q HN 1.873 nan 8.270 nan 0.000 0.517 127 G N 1.515 110.223 108.800 -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 0.215 174.870 174.900 -0.410 0.000 1.225 127 G CA 0.321 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 1.209 120.057 119.070 -0.371 0.000 2.556 128 H HA 0.046 4.602 4.556 -0.000 0.000 0.268 128 H C 1.549 176.775 175.328 -0.170 0.000 0.996 128 H CA 1.171 56.917 56.048 -0.504 0.000 1.157 128 H CB 0.247 29.796 29.762 -0.355 0.000 1.355 128 H HN 0.381 nan 8.280 nan 0.000 0.597 129 D N 0.460 120.847 120.400 -0.021 0.000 2.333 129 D HA 0.014 4.654 4.640 0.000 0.000 0.208 129 D C 1.478 177.791 176.300 0.022 0.000 0.984 129 D CA 0.118 54.127 54.000 0.016 0.000 0.873 129 D CB -0.047 40.755 40.800 0.003 0.000 0.935 129 D HN 0.262 nan 8.370 nan 0.000 0.521 130 G N 0.595 109.397 108.800 0.004 0.000 2.414 130 G HA2 0.144 4.104 3.960 0.000 0.000 0.236 130 G HA3 0.144 4.104 3.960 0.000 0.000 0.236 130 G C 1.461 176.408 174.900 0.079 0.000 1.293 130 G CA -0.451 44.671 45.100 0.036 0.000 0.869 130 G HN 0.001 nan 8.290 nan 0.000 0.556 131 V N 2.819 122.771 119.914 0.062 0.000 2.295 131 V HA -0.186 3.934 4.120 0.000 0.000 0.246 131 V C 2.978 179.113 176.094 0.069 0.000 1.049 131 V CA 1.599 63.934 62.300 0.058 0.000 1.024 131 V CB -0.833 31.012 31.823 0.037 0.000 0.648 131 V HN 0.542 nan 8.190 nan 0.000 0.447 132 V N 0.158 120.118 119.914 0.076 0.000 2.287 132 V HA -0.367 3.753 4.120 0.000 0.000 0.248 132 V C 2.431 178.572 176.094 0.078 0.000 1.053 132 V CA 2.778 65.118 62.300 0.067 0.000 1.027 132 V CB -0.923 30.946 31.823 0.077 0.000 0.646 132 V HN 0.723 nan 8.190 nan 0.000 0.447 133 H N -0.550 118.534 119.070 0.023 0.000 2.353 133 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 133 H C 2.456 177.833 175.328 0.082 0.000 1.090 133 H CA 1.860 57.925 56.048 0.028 0.000 1.327 133 H CB 0.060 29.804 29.762 -0.030 0.000 1.383 133 H HN 0.309 nan 8.280 nan 0.000 0.508 134 Q N 0.112 120.046 119.800 0.224 0.000 2.045 134 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 134 Q C 2.573 178.633 176.000 0.101 0.000 0.991 134 Q CA 1.728 57.639 55.803 0.181 0.000 0.851 134 Q CB -0.835 27.977 28.738 0.124 0.000 0.911 134 Q HN 0.491 nan 8.270 nan 0.000 0.418 135 V N -0.065 119.873 119.914 0.039 0.000 2.283 135 V HA -0.160 3.960 4.120 0.000 0.000 0.243 135 V C 2.298 178.356 176.094 -0.060 0.000 1.039 135 V CA 1.402 63.688 62.300 -0.023 0.000 1.016 135 V CB -0.304 31.487 31.823 -0.053 0.000 0.650 135 V HN 0.153 nan 8.190 nan 0.000 0.449 136 V N -0.344 119.537 119.914 -0.054 0.000 2.295 136 V HA -0.266 3.854 4.120 0.000 0.000 0.246 136 V C 2.364 178.460 176.094 0.002 0.000 1.049 136 V CA 2.743 65.016 62.300 -0.045 0.000 1.024 136 V CB -1.019 30.754 31.823 -0.083 0.000 0.648 136 V HN 0.759 nan 8.190 nan 0.000 0.447 137 Y N 1.636 121.828 120.300 -0.182 0.000 2.352 137 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 137 Y C 2.245 178.144 175.900 -0.000 0.000 1.136 137 Y CA 1.314 59.334 58.100 -0.132 0.000 1.227 137 Y CB -0.472 37.797 38.460 -0.319 0.000 0.991 137 Y HN 0.210 nan 8.280 nan 0.000 0.545 138 G N 0.016 108.874 108.800 0.096 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 1.583 176.471 174.900 -0.020 0.000 1.165 138 G CA 0.984 46.118 45.100 0.057 0.000 0.784 138 G HN 0.420 nan 8.290 nan 0.000 0.535 139 L N 0.066 121.241 121.223 -0.080 0.000 2.141 139 L HA 0.006 4.346 4.340 0.000 0.000 0.209 139 L C 2.987 179.836 176.870 -0.036 0.000 1.094 139 L CA 0.719 55.488 54.840 -0.119 0.000 0.763 139 L CB -0.320 41.413 42.059 -0.542 0.000 0.908 139 L HN 0.220 nan 8.230 nan 0.000 0.437 140 M N -0.651 118.983 119.600 0.056 0.000 2.374 140 M HA -0.115 4.365 4.480 0.000 0.000 0.264 140 M C 1.947 178.337 176.300 0.151 0.000 1.067 140 M CA 1.602 56.989 55.300 0.144 0.000 1.103 140 M CB -0.279 32.334 32.600 0.022 0.000 1.402 140 M HN 0.356 nan 8.290 nan 0.000 0.444 141 S N -1.695 114.020 115.700 0.026 0.000 2.539 141 S HA 0.391 4.861 4.470 0.000 0.000 0.221 141 S C 1.218 175.891 174.600 0.121 0.000 0.987 141 S CA 0.193 58.432 58.200 0.065 0.000 0.929 141 S CB 0.613 63.800 63.200 -0.022 0.000 0.832 141 S HN 0.599 nan 8.310 nan 0.000 0.492 142 G N 1.358 110.213 108.800 0.091 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 -0.519 174.416 174.900 0.059 0.000 1.013 142 G CA -0.027 45.123 45.100 0.083 0.000 0.705 142 G HN 0.635 nan 8.290 nan 0.000 0.508 143 D N 0.449 120.875 120.400 0.043 0.000 2.441 143 D HA 0.559 5.199 4.640 0.000 0.000 0.231 143 D C 1.605 177.908 176.300 0.004 0.000 1.073 143 D CA 0.237 54.256 54.000 0.032 0.000 0.850 143 D CB 0.819 41.648 40.800 0.048 0.000 1.062 143 D HN 0.179 nan 8.370 nan 0.000 0.524 144 T N -0.002 114.542 114.554 -0.016 0.000 3.081 144 T HA 0.159 4.509 4.350 0.000 0.000 0.250 144 T C 1.960 176.625 174.700 -0.059 0.000 1.100 144 T CA 0.286 62.342 62.100 -0.073 0.000 1.038 144 T CB 0.195 68.990 68.868 -0.121 0.000 0.962 144 T HN 0.305 nan 8.240 nan 0.000 0.516 145 G N 1.868 110.658 108.800 -0.017 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 1.798 176.695 174.900 -0.004 0.000 1.145 145 G CA 0.875 45.978 45.100 0.004 0.000 0.761 145 G HN 0.714 nan 8.290 nan 0.000 0.571 146 A N 0.120 122.938 122.820 -0.004 0.000 1.930 146 A HA 0.141 4.461 4.320 0.000 0.000 0.217 146 A C 2.343 179.904 177.584 -0.038 0.000 1.175 146 A CA 1.665 53.700 52.037 -0.003 0.000 0.627 146 A CB -0.361 18.653 19.000 0.023 0.000 0.815 146 A HN 0.493 nan 8.150 nan 0.000 0.443 147 L N 0.125 121.302 121.223 -0.077 0.000 2.109 147 L HA -0.071 4.269 4.340 0.000 0.000 0.207 147 L C 2.040 178.829 176.870 -0.134 0.000 1.086 147 L CA 2.238 57.002 54.840 -0.127 0.000 0.760 147 L CB -0.643 41.304 42.059 -0.187 0.000 0.910 147 L HN 0.506 nan 8.230 nan 0.000 0.437 148 E N -0.789 119.352 120.200 -0.100 0.000 2.072 148 E HA -0.169 4.181 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 1.615 57.973 56.400 -0.070 0.000 0.801 148 E CB -0.288 29.408 29.700 -0.007 0.000 0.750 148 E HN 0.670 nan 8.360 nan 0.000 0.452 149 T N -1.850 112.685 114.554 -0.032 0.000 3.160 149 T HA 0.244 4.594 4.350 0.000 0.000 0.257 149 T C 1.431 176.111 174.700 -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 69.252 68.868 -0.008 0.000 0.949 149 T HN 0.127 nan 8.240 nan 0.000 0.526 150 A N 0.710 123.498 122.820 -0.052 0.000 2.013 150 A HA 0.525 4.845 4.320 0.000 0.000 0.204 150 A C 2.050 179.591 177.584 -0.071 0.000 1.262 150 A CA -0.146 51.859 52.037 -0.052 0.000 0.800 150 A CB -0.279 18.690 19.000 -0.051 0.000 0.909 150 A HN 0.446 nan 8.150 nan 0.000 0.472 151 L N 0.252 121.413 121.223 -0.103 0.000 2.156 151 L HA -0.132 4.208 4.340 0.000 0.000 0.208 151 L C 2.056 178.865 176.870 -0.101 0.000 1.095 151 L CA 0.749 55.517 54.840 -0.120 0.000 0.770 151 L CB -0.436 41.518 42.059 -0.175 0.000 0.914 151 L HN 0.325 nan 8.230 nan 0.000 0.439 152 N N 0.590 119.245 118.700 -0.075 0.000 2.104 152 N HA -0.150 4.590 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 1.562 54.577 53.050 -0.059 0.000 0.853 152 N CB -0.601 37.860 38.487 -0.042 0.000 1.008 152 N HN 0.327 nan 8.380 nan 0.000 0.424 153 G N 0.522 109.287 108.800 -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 1.319 176.175 174.900 -0.073 0.000 1.125 153 G CA 0.313 45.380 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 2.424 178.439 176.117 -0.169 0.000 1.129 154 I CA 0.532 61.719 61.300 -0.188 0.000 1.455 154 I CB -0.830 36.971 38.000 -0.330 0.000 1.111 154 I HN 0.144 nan 8.210 nan 0.000 0.433 155 L N 0.495 121.639 121.223 -0.132 0.000 2.554 155 L HA -0.076 4.264 4.340 0.000 0.000 0.226 155 L C 1.994 178.892 176.870 0.046 0.000 1.137 155 L CA 0.409 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 0.166 nan 8.230 nan 0.000 0.451 156 D N 0.820 121.214 120.400 -0.011 0.000 2.144 156 D HA -0.203 4.437 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 1.222 55.209 54.000 -0.022 0.000 0.833 156 D CB 0.170 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 -0.998 119.347 120.400 -0.091 0.000 2.263 157 D HA -0.153 4.487 4.640 0.000 0.000 0.208 157 D C 1.061 177.172 176.300 -0.316 0.000 0.971 157 D CA 0.758 54.620 54.000 -0.230 0.000 0.867 157 D CB -0.288 40.301 40.800 -0.353 0.000 0.929 157 D HN 0.468 nan 8.370 nan 0.000 0.492 158 Y N -0.654 119.608 120.300 -0.063 0.000 2.457 158 Y HA 0.298 4.848 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 0.511 38.951 38.460 -0.034 0.000 1.097 158 Y HN -0.007 nan 8.280 nan 0.000 0.523 159 G N 0.564 109.405 108.800 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 0.141 175.063 174.900 0.035 0.000 0.975 159 G CA 0.373 45.494 45.100 0.034 0.000 0.644 159 G HN 0.286 nan 8.290 nan 0.000 0.537 160 L N -0.089 121.168 121.223 0.057 0.000 2.431 160 L HA 0.783 5.123 4.340 0.000 0.000 0.260 160 L C 0.816 177.683 176.870 -0.006 0.000 1.098 160 L CA -0.280 54.572 54.840 0.021 0.000 0.800 160 L CB 1.706 43.775 42.059 0.017 0.000 1.210 160 L HN 0.220 nan 8.230 nan 0.000 0.465 161 S N -0.955 114.730 115.700 -0.026 0.000 2.745 161 S HA 0.253 4.723 4.470 0.000 0.000 0.306 161 S C 0.365 174.935 174.600 -0.049 0.000 1.137 161 S CA -0.528 57.650 58.200 -0.037 0.000 0.900 161 S CB 1.835 65.013 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 0.002 4.122 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 1.805 64.086 62.300 -0.032 0.000 1.121 162 V CB -0.861 30.966 31.823 0.007 0.000 0.714 162 V HN 0.747 nan 8.190 nan 0.000 0.487 163 N N 0.441 119.117 118.700 -0.041 0.000 2.383 163 N HA 0.091 4.831 4.740 0.000 0.000 0.192 163 N C 0.409 175.893 175.510 -0.043 0.000 1.141 163 N CA 0.212 53.236 53.050 -0.042 0.000 0.851 163 N CB 0.205 38.648 38.487 -0.073 0.000 0.976 163 N HN 0.407 nan 8.380 nan 0.000 0.465 164 S N 0.002 115.662 115.700 -0.066 0.000 2.585 164 S HA 0.278 4.748 4.470 0.000 0.000 0.277 164 S C 0.810 175.331 174.600 -0.132 0.000 1.241 164 S CA -0.807 57.347 58.200 -0.077 0.000 1.041 164 S CB 1.556 64.713 63.200 -0.070 0.000 0.987 164 S HN 0.354 nan 8.310 nan 0.000 0.512 165 T N -0.307 114.191 114.554 -0.093 0.000 2.813 165 T HA 0.298 4.648 4.350 0.000 0.000 0.297 165 T C 0.769 175.352 174.700 -0.194 0.000 1.036 165 T CA -0.317 61.726 62.100 -0.094 0.000 1.044 165 T CB -0.050 68.818 68.868 0.001 0.000 0.993 165 T HN 0.361 nan 8.240 nan 0.000 0.535 166 F N 0.374 120.192 119.950 -0.220 0.000 2.293 166 F HA 0.021 4.548 4.527 0.000 0.000 0.300 166 F C 2.250 177.830 175.800 -0.367 0.000 1.086 166 F CA 0.997 58.708 58.000 -0.483 0.000 1.375 166 F CB -0.404 37.910 39.000 -1.144 0.000 1.045 166 F HN 0.544 nan 8.300 nan 0.000 0.516 167 D N -0.157 120.226 120.400 -0.028 0.000 2.144 167 D HA -0.154 4.486 4.640 0.000 0.000 0.200 167 D C 2.172 178.516 176.300 0.073 0.000 0.978 167 D CA 1.081 55.141 54.000 0.099 0.000 0.833 167 D CB -0.401 40.461 40.800 0.104 0.000 0.961 167 D HN 0.378 nan 8.370 nan 0.000 0.470 168 Q N 0.212 120.025 119.800 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 1.454 57.267 55.803 0.016 0.000 0.836 168 Q CB -0.063 28.671 28.738 -0.007 0.000 0.896 168 Q HN 0.342 nan 8.270 nan 0.000 0.428 169 V N -2.026 117.881 119.914 -0.011 0.000 2.548 169 V HA -0.032 4.088 4.120 0.000 0.000 0.249 169 V C 2.119 178.234 176.094 0.034 0.000 1.055 169 V CA 1.515 63.807 62.300 -0.014 0.000 1.065 169 V CB -0.986 30.833 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 0.228 4.548 4.320 0.000 0.000 0.218 170 A C 2.395 180.038 177.584 0.100 0.000 1.169 170 A CA 1.914 54.047 52.037 0.160 0.000 0.635 170 A CB -0.776 18.419 19.000 0.325 0.000 0.810 170 A HN 0.925 nan 8.150 nan 0.000 0.445 171 A N -0.482 122.390 122.820 0.085 0.000 1.975 171 A HA 0.398 4.718 4.320 0.000 0.000 0.215 171 A C 2.307 179.934 177.584 0.072 0.000 1.170 171 A CA 1.285 53.366 52.037 0.073 0.000 0.656 171 A CB -0.671 18.371 19.000 0.069 0.000 0.821 171 A HN 0.938 nan 8.150 nan 0.000 0.449 172 A N -0.153 122.700 122.820 0.055 0.000 2.121 172 A HA 0.200 4.520 4.320 0.000 0.000 0.218 172 A C 1.517 179.170 177.584 0.114 0.000 1.154 172 A CA 1.642 53.733 52.037 0.090 0.000 0.679 172 A CB -0.804 18.214 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 0.046 0.000 3.816 173 T HA 0.000 4.350 4.350 0.000 0.000 0.228 173 T CA 0.000 62.158 62.100 0.097 0.000 1.349 173 T CB 0.000 68.898 68.868 0.050 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658