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 2vvo_1_C DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.941 174.900 0.069 0.000 0.946 3 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 4 M N 0.694 120.453 119.600 0.265 0.000 2.367 4 M HA 0.507 4.987 4.480 0.001 0.000 0.339 4 M C 0.340 176.665 176.300 0.042 0.000 1.177 4 M CA -1.019 54.347 55.300 0.110 0.000 1.068 4 M CB 1.564 34.176 32.600 0.020 0.000 1.602 4 M HN 0.284 nan 8.290 nan 0.000 0.457 5 R N 1.546 122.027 120.500 -0.030 0.000 2.265 5 R HA 0.563 4.904 4.340 0.001 0.000 0.314 5 R C -1.601 174.611 176.300 -0.145 0.000 1.053 5 R CA -0.221 55.810 56.100 -0.115 0.000 0.931 5 R CB 0.563 30.777 30.300 -0.144 0.000 1.024 5 R HN 0.540 nan 8.270 nan 0.000 0.457 6 V N 6.209 126.009 119.914 -0.190 0.000 2.447 6 V HA 0.244 4.364 4.120 0.001 0.000 0.292 6 V C -1.067 174.938 176.094 -0.149 0.000 1.021 6 V CA -0.860 61.383 62.300 -0.093 0.000 0.850 6 V CB 1.055 32.865 31.823 -0.022 0.000 1.005 6 V HN 0.689 nan 8.190 nan 0.000 0.426 7 Y N 5.102 125.440 120.300 0.063 0.000 2.359 7 Y HA 0.563 5.113 4.550 0.001 0.000 0.334 7 Y C 0.042 175.981 175.900 0.066 0.000 1.058 7 Y CA -0.197 57.940 58.100 0.062 0.000 1.244 7 Y CB 0.992 39.489 38.460 0.062 0.000 1.187 7 Y HN 0.473 nan 8.280 nan 0.000 0.510 8 L N 3.265 124.606 121.223 0.196 0.000 2.341 8 L HA 0.767 5.107 4.340 0.001 0.000 0.278 8 L C 0.312 177.260 176.870 0.131 0.000 1.005 8 L CA -0.309 54.607 54.840 0.127 0.000 0.818 8 L CB 2.009 44.107 42.059 0.065 0.000 1.259 8 L HN 0.748 nan 8.230 nan 0.000 0.418 9 G N 1.571 110.442 108.800 0.118 0.000 2.524 9 G HA2 0.875 4.835 3.960 0.001 0.000 0.310 9 G HA3 0.875 4.835 3.960 0.001 0.000 0.310 9 G C -1.696 173.246 174.900 0.071 0.000 1.279 9 G CA -0.468 44.713 45.100 0.135 0.000 0.974 9 G HN 0.796 nan 8.290 nan 0.000 0.484 10 A N 1.613 124.422 122.820 -0.017 0.000 2.566 10 A HA 0.684 5.004 4.320 0.001 0.000 0.297 10 A C -0.687 176.739 177.584 -0.263 0.000 1.059 10 A CA -0.638 51.358 52.037 -0.068 0.000 0.691 10 A CB 1.653 20.624 19.000 -0.049 0.000 1.282 10 A HN 0.891 nan 8.150 nan 0.000 0.401 11 D N 0.581 120.931 120.400 -0.083 0.000 2.478 11 D HA 0.132 4.773 4.640 0.001 0.000 0.269 11 D C 1.439 177.653 176.300 -0.144 0.000 1.232 11 D CA 0.312 54.247 54.000 -0.109 0.000 1.059 11 D CB -0.087 40.741 40.800 0.047 0.000 1.104 11 D HN 0.738 nan 8.370 nan 0.000 0.566 12 H N -1.118 117.919 119.070 -0.056 0.000 2.353 12 H HA -0.146 4.410 4.556 0.001 0.000 0.298 12 H C 1.492 176.920 175.328 0.168 0.000 1.103 12 H CA 1.800 57.786 56.048 -0.103 0.000 1.293 12 H CB -0.735 28.768 29.762 -0.432 0.000 1.372 12 H HN 0.449 nan 8.280 nan 0.000 0.501 13 A N 0.983 123.662 122.820 -0.236 0.000 2.066 13 A HA 0.104 4.424 4.320 0.001 0.000 0.218 13 A C 2.606 180.212 177.584 0.036 0.000 1.157 13 A CA 0.974 53.010 52.037 -0.002 0.000 0.670 13 A CB -0.636 18.295 19.000 -0.115 0.000 0.804 13 A HN 0.615 nan 8.150 nan 0.000 0.453 14 G N -2.724 106.081 108.800 0.007 0.000 3.126 14 G HA2 0.139 4.099 3.960 0.001 0.000 0.224 14 G HA3 0.139 4.099 3.960 0.001 0.000 0.224 14 G C 1.077 176.012 174.900 0.058 0.000 1.142 14 G CA 0.558 45.672 45.100 0.022 0.000 0.759 14 G HN 0.472 nan 8.290 nan 0.000 0.550 15 Y N 1.776 122.087 120.300 0.017 0.000 2.097 15 Y HA -0.154 4.396 4.550 0.001 0.000 0.282 15 Y C 2.583 178.506 175.900 0.039 0.000 1.152 15 Y CA 2.099 60.216 58.100 0.027 0.000 1.136 15 Y CB 0.174 38.700 38.460 0.110 0.000 0.975 15 Y HN 0.168 nan 8.280 nan 0.000 0.498 16 E N 0.120 120.332 120.200 0.020 0.000 2.077 16 E HA -0.210 4.140 4.350 0.001 0.000 0.193 16 E C 2.207 178.732 176.600 -0.124 0.000 0.989 16 E CA 1.315 57.657 56.400 -0.096 0.000 0.800 16 E CB -0.735 28.985 29.700 0.034 0.000 0.746 16 E HN 0.491 nan 8.360 nan 0.000 0.452 17 L N 1.851 123.036 121.223 -0.062 0.000 2.046 17 L HA -0.159 4.181 4.340 0.001 0.000 0.208 17 L C 2.336 179.155 176.870 -0.085 0.000 1.077 17 L CA 1.878 56.684 54.840 -0.056 0.000 0.747 17 L CB -0.481 41.566 42.059 -0.020 0.000 0.896 17 L HN -0.023 nan 8.230 nan 0.000 0.432 18 K N -1.214 119.117 120.400 -0.115 0.000 2.074 18 K HA -0.233 4.087 4.320 0.001 0.000 0.209 18 K C 2.028 178.543 176.600 -0.143 0.000 1.048 18 K CA 1.722 57.938 56.287 -0.118 0.000 0.926 18 K CB -0.063 32.360 32.500 -0.128 0.000 0.713 18 K HN 0.412 nan 8.250 nan 0.000 0.444 19 Q N 0.428 120.084 119.800 -0.241 0.000 2.119 19 Q HA -0.127 4.213 4.340 0.001 0.000 0.201 19 Q C 2.152 178.093 176.000 -0.098 0.000 0.972 19 Q CA 1.412 57.095 55.803 -0.200 0.000 0.847 19 Q CB -0.224 28.336 28.738 -0.297 0.000 0.903 19 Q HN 0.386 nan 8.270 nan 0.000 0.433 20 R N 0.141 120.591 120.500 -0.084 0.000 2.096 20 R HA -0.030 4.310 4.340 0.001 0.000 0.235 20 R C 2.393 178.695 176.300 0.002 0.000 1.127 20 R CA 1.049 57.126 56.100 -0.038 0.000 0.968 20 R CB -0.303 29.969 30.300 -0.047 0.000 0.861 20 R HN 0.233 nan 8.270 nan 0.000 0.440 21 I N 0.429 120.994 120.570 -0.008 0.000 2.286 21 I HA -0.243 3.927 4.170 0.001 0.000 0.245 21 I C 2.203 178.360 176.117 0.067 0.000 1.104 21 I CA 1.136 62.461 61.300 0.041 0.000 1.397 21 I CB -0.179 37.829 38.000 0.013 0.000 1.072 21 I HN 0.117 nan 8.210 nan 0.000 0.417 22 I N 0.774 121.355 120.570 0.019 0.000 2.127 22 I HA -0.352 3.818 4.170 0.001 0.000 0.241 22 I C 2.666 178.801 176.117 0.030 0.000 1.075 22 I CA 1.789 63.098 61.300 0.015 0.000 1.334 22 I CB -0.438 37.555 38.000 -0.012 0.000 1.040 22 I HN 0.329 nan 8.210 nan 0.000 0.405 23 E N 0.454 120.672 120.200 0.031 0.000 2.058 23 E HA -0.352 3.998 4.350 0.001 0.000 0.194 23 E C 2.219 178.864 176.600 0.074 0.000 0.997 23 E CA 1.869 58.293 56.400 0.039 0.000 0.801 23 E CB -0.170 29.549 29.700 0.030 0.000 0.746 23 E HN 0.515 nan 8.360 nan 0.000 0.450 24 H N 0.322 119.393 119.070 0.002 0.000 2.319 24 H HA -0.100 4.456 4.556 0.001 0.000 0.299 24 H C 2.099 177.455 175.328 0.047 0.000 1.092 24 H CA 2.100 58.158 56.048 0.017 0.000 1.302 24 H CB -0.288 29.479 29.762 0.009 0.000 1.373 24 H HN 0.171 nan 8.280 nan 0.000 0.497 25 L N 0.063 121.303 121.223 0.028 0.000 2.046 25 L HA -0.181 4.159 4.340 0.001 0.000 0.208 25 L C 2.598 179.484 176.870 0.027 0.000 1.077 25 L CA 1.586 56.447 54.840 0.035 0.000 0.747 25 L CB -0.356 41.737 42.059 0.057 0.000 0.896 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 K N -0.138 120.264 120.400 0.004 0.000 2.020 26 K HA -0.252 4.068 4.320 0.001 0.000 0.212 26 K C 2.083 178.654 176.600 -0.048 0.000 1.050 26 K CA 1.740 58.017 56.287 -0.017 0.000 0.929 26 K CB -0.197 32.298 32.500 -0.009 0.000 0.714 26 K HN 0.396 nan 8.250 nan 0.000 0.443 27 Q N -0.291 119.475 119.800 -0.057 0.000 2.369 27 Q HA -0.065 4.276 4.340 0.001 0.000 0.206 27 Q C 1.348 177.277 176.000 -0.118 0.000 0.963 27 Q CA 1.428 57.188 55.803 -0.071 0.000 0.894 27 Q CB 0.218 28.931 28.738 -0.041 0.000 0.965 27 Q HN 0.423 nan 8.270 nan 0.000 0.475 28 T N -4.298 110.156 114.554 -0.167 0.000 3.105 28 T HA 0.377 4.728 4.350 0.001 0.000 0.253 28 T C 1.128 175.656 174.700 -0.287 0.000 1.047 28 T CA 0.211 62.200 62.100 -0.186 0.000 0.944 28 T CB 0.825 69.567 68.868 -0.211 0.000 1.016 28 T HN 0.320 nan 8.240 nan 0.000 0.544 29 G N 1.009 109.658 108.800 -0.251 0.000 2.132 29 G HA2 -0.189 3.772 3.960 0.001 0.000 0.228 29 G HA3 -0.189 3.772 3.960 0.001 0.000 0.228 29 G C -0.202 174.459 174.900 -0.398 0.000 1.000 29 G CA -0.048 44.870 45.100 -0.302 0.000 0.693 29 G HN 0.747 nan 8.290 nan 0.000 0.515 30 H N -0.530 118.492 119.070 -0.079 0.000 2.585 30 H HA 0.704 5.260 4.556 0.001 0.000 0.338 30 H C 0.181 175.468 175.328 -0.070 0.000 1.295 30 H CA -0.387 55.617 56.048 -0.072 0.000 1.356 30 H CB 1.168 30.887 29.762 -0.072 0.000 1.736 30 H HN 0.154 nan 8.280 nan 0.000 0.629 31 E N 2.458 122.697 120.200 0.065 0.000 2.489 31 E HA 0.215 4.565 4.350 0.001 0.000 0.232 31 E C -2.738 173.828 176.600 -0.057 0.000 0.990 31 E CA -2.214 54.175 56.400 -0.017 0.000 0.768 31 E CB 0.673 30.344 29.700 -0.048 0.000 1.270 31 E HN 0.358 nan 8.360 nan 0.000 0.423 32 P HA 0.185 nan 4.420 nan 0.000 0.275 32 P C -0.386 176.868 177.300 -0.076 0.000 1.227 32 P CA -0.041 63.029 63.100 -0.051 0.000 0.781 32 P CB 1.119 32.813 31.700 -0.009 0.000 0.906 33 I N 2.319 122.823 120.570 -0.110 0.000 2.410 33 I HA 0.215 4.386 4.170 0.001 0.000 0.286 33 I C 0.174 176.325 176.117 0.057 0.000 1.009 33 I CA -0.674 60.588 61.300 -0.064 0.000 1.111 33 I CB 1.663 39.535 38.000 -0.214 0.000 1.262 33 I HN 0.178 nan 8.210 nan 0.000 0.443 34 D N 5.470 125.913 120.400 0.070 0.000 2.325 34 D HA 0.172 4.813 4.640 0.001 0.000 0.251 34 D C 0.396 176.777 176.300 0.135 0.000 1.196 34 D CA -0.252 53.801 54.000 0.089 0.000 0.866 34 D CB 1.184 42.021 40.800 0.061 0.000 1.101 34 D HN 0.542 nan 8.370 nan 0.000 0.476 35 C N 3.281 122.681 119.300 0.166 0.000 2.697 35 C HA 0.593 5.053 4.460 0.001 0.000 0.267 35 C C 1.171 176.299 174.990 0.230 0.000 1.278 35 C CA 0.203 59.339 59.018 0.197 0.000 1.708 35 C CB -1.335 26.532 27.740 0.212 0.000 1.860 35 C HN 0.858 nan 8.230 nan 0.000 0.589 36 G N 0.586 109.477 108.800 0.152 0.000 2.661 36 G HA2 0.328 4.288 3.960 0.001 0.000 0.685 36 G HA3 0.328 4.288 3.960 0.001 0.000 0.685 36 G C -0.322 174.410 174.900 -0.278 0.000 1.298 36 G CA -0.511 44.631 45.100 0.069 0.000 0.855 36 G HN 0.909 nan 8.290 nan 0.000 0.560 37 A N -0.566 121.760 122.820 -0.823 0.000 2.498 37 A HA 0.572 4.892 4.320 0.001 0.000 0.239 37 A C 1.582 179.176 177.584 0.017 0.000 1.068 37 A CA 0.627 52.358 52.037 -0.510 0.000 0.766 37 A CB 0.161 18.792 19.000 -0.614 0.000 1.003 37 A HN 1.370 nan 8.150 nan 0.000 0.497 38 L N 0.864 122.128 121.223 0.068 0.000 2.592 38 L HA 0.176 4.517 4.340 0.001 0.000 0.227 38 L C 0.998 177.960 176.870 0.152 0.000 1.127 38 L CA 0.364 55.300 54.840 0.162 0.000 0.884 38 L CB -0.605 41.523 42.059 0.115 0.000 1.065 38 L HN 0.934 nan 8.230 nan 0.000 0.457 39 R N -2.623 117.816 120.500 -0.102 0.000 2.752 39 R HA 0.261 4.602 4.340 0.001 0.000 0.271 39 R C -1.290 174.483 176.300 -0.879 0.000 1.026 39 R CA -0.872 54.987 56.100 -0.402 0.000 0.901 39 R CB 0.645 30.858 30.300 -0.145 0.000 1.243 39 R HN -0.173 nan 8.270 nan 0.000 0.463 40 Y N 1.699 121.408 120.300 -0.985 0.000 2.480 40 Y HA 0.256 4.806 4.550 0.001 0.000 0.341 40 Y C -0.819 174.919 175.900 -0.271 0.000 1.031 40 Y CA 0.202 57.927 58.100 -0.624 0.000 1.295 40 Y CB 0.803 39.045 38.460 -0.363 0.000 1.162 40 Y HN 0.661 nan 8.280 nan 0.000 0.523 41 D N 5.165 125.181 120.400 -0.640 0.000 2.469 41 D HA 0.305 4.945 4.640 0.001 0.000 0.251 41 D C 0.448 176.342 176.300 -0.677 0.000 1.173 41 D CA -0.065 53.654 54.000 -0.468 0.000 0.882 41 D CB 1.464 42.139 40.800 -0.208 0.000 1.129 41 D HN 0.691 nan 8.370 nan 0.000 0.549 42 A N 3.545 125.900 122.820 -0.776 0.000 2.076 42 A HA -0.132 4.188 4.320 0.001 0.000 0.220 42 A C 1.149 178.205 177.584 -0.881 0.000 1.160 42 A CA 1.212 52.746 52.037 -0.838 0.000 0.653 42 A CB 0.040 18.867 19.000 -0.289 0.000 0.801 42 A HN 0.578 nan 8.150 nan 0.000 0.455 43 D N 0.007 120.127 120.400 -0.467 0.000 2.395 43 D HA 0.051 4.691 4.640 0.001 0.000 0.213 43 D C -0.255 175.992 176.300 -0.089 0.000 1.110 43 D CA 0.049 53.889 54.000 -0.267 0.000 0.835 43 D CB -0.031 40.684 40.800 -0.142 0.000 0.965 43 D HN 0.650 nan 8.370 nan 0.000 0.505 44 D N 0.560 120.956 120.400 -0.006 0.000 2.363 44 D HA 0.047 4.687 4.640 0.001 0.000 0.240 44 D C -0.119 176.347 176.300 0.277 0.000 1.236 44 D CA 0.082 54.188 54.000 0.176 0.000 0.927 44 D CB 0.849 41.800 40.800 0.252 0.000 1.150 44 D HN -0.282 nan 8.370 nan 0.000 0.458 45 D N -0.157 120.360 120.400 0.195 0.000 2.425 45 D HA 0.076 4.717 4.640 0.001 0.000 0.240 45 D C 0.559 176.890 176.300 0.053 0.000 1.080 45 D CA -0.486 53.542 54.000 0.046 0.000 0.836 45 D CB 0.837 41.575 40.800 -0.103 0.000 1.125 45 D HN 0.540 nan 8.370 nan 0.000 0.525 46 Y N 2.222 122.614 120.300 0.153 0.000 2.207 46 Y HA -0.026 4.525 4.550 0.000 0.000 0.287 46 Y C -1.117 174.850 175.900 0.111 0.000 1.156 46 Y CA 0.820 59.039 58.100 0.199 0.000 1.182 46 Y CB -2.008 36.508 38.460 0.093 0.000 0.979 46 Y HN 0.258 nan 8.280 nan 0.000 0.521 47 P HA -0.245 nan 4.420 nan 0.000 0.215 47 P C 1.809 179.044 177.300 -0.110 0.000 1.157 47 P CA 2.755 65.760 63.100 -0.158 0.000 0.874 47 P CB -0.238 31.287 31.700 -0.291 0.000 0.790 48 A N -1.358 121.303 122.820 -0.265 0.000 1.908 48 A HA -0.204 4.116 4.320 0.001 0.000 0.218 48 A C 2.006 179.421 177.584 -0.282 0.000 1.181 48 A CA 1.662 53.493 52.037 -0.344 0.000 0.627 48 A CB -1.840 16.844 19.000 -0.527 0.000 0.818 48 A HN 0.154 nan 8.150 nan 0.000 0.445 49 F N -0.606 119.366 119.950 0.037 0.000 2.206 49 F HA -0.159 4.368 4.527 0.001 0.000 0.298 49 F C 2.651 178.489 175.800 0.063 0.000 1.090 49 F CA 0.894 58.929 58.000 0.058 0.000 1.323 49 F CB -0.701 38.346 39.000 0.078 0.000 1.028 49 F HN 0.232 nan 8.300 nan 0.000 0.492 50 C N 0.415 119.858 119.300 0.239 0.000 2.476 50 C HA -0.092 4.368 4.460 0.001 0.000 0.278 50 C C 2.750 177.796 174.990 0.095 0.000 1.274 50 C CA 0.449 59.568 59.018 0.169 0.000 1.713 50 C CB -1.035 26.823 27.740 0.197 0.000 2.039 50 C HN 0.419 nan 8.230 nan 0.000 0.484 51 I N 1.666 122.269 120.570 0.055 0.000 2.226 51 I HA -0.210 3.960 4.170 0.001 0.000 0.245 51 I C 2.770 178.887 176.117 -0.000 0.000 1.100 51 I CA 1.569 62.877 61.300 0.014 0.000 1.374 51 I CB -0.545 37.444 38.000 -0.018 0.000 1.057 51 I HN 0.283 nan 8.210 nan 0.000 0.413 52 A N 0.778 123.603 122.820 0.009 0.000 1.883 52 A HA -0.203 4.117 4.320 0.001 0.000 0.217 52 A C 2.548 180.127 177.584 -0.008 0.000 1.186 52 A CA 2.053 54.093 52.037 0.005 0.000 0.624 52 A CB -0.950 18.078 19.000 0.046 0.000 0.822 52 A HN 0.429 nan 8.150 nan 0.000 0.444 53 A N -0.368 122.483 122.820 0.051 0.000 1.902 53 A HA 0.189 4.509 4.320 0.001 0.000 0.217 53 A C 2.505 180.077 177.584 -0.020 0.000 1.181 53 A CA 2.125 54.192 52.037 0.051 0.000 0.623 53 A CB -0.980 18.099 19.000 0.132 0.000 0.818 53 A HN 1.047 nan 8.150 nan 0.000 0.443 54 A N -1.122 121.699 122.820 0.002 0.000 1.898 54 A HA -0.036 4.284 4.320 0.001 0.000 0.216 54 A C 2.299 179.849 177.584 -0.057 0.000 1.181 54 A CA 2.179 54.212 52.037 -0.007 0.000 0.620 54 A CB -1.275 17.735 19.000 0.016 0.000 0.819 54 A HN 0.410 nan 8.150 nan 0.000 0.442 55 T N -0.033 114.479 114.554 -0.070 0.000 2.635 55 T HA -0.188 4.162 4.350 0.001 0.000 0.267 55 T C 2.071 176.673 174.700 -0.164 0.000 1.040 55 T CA 1.798 63.844 62.100 -0.090 0.000 1.156 55 T CB -0.273 68.551 68.868 -0.072 0.000 0.863 55 T HN 0.516 nan 8.240 nan 0.000 0.430 56 R N 0.388 120.714 120.500 -0.291 0.000 2.096 56 R HA -0.052 4.288 4.340 0.001 0.000 0.235 56 R C 2.789 178.712 176.300 -0.627 0.000 1.127 56 R CA 1.590 57.354 56.100 -0.560 0.000 0.968 56 R CB -0.686 29.043 30.300 -0.952 0.000 0.861 56 R HN 0.334 nan 8.270 nan 0.000 0.440 57 T N 0.701 114.987 114.554 -0.447 0.000 2.708 57 T HA -0.099 4.251 4.350 0.001 0.000 0.266 57 T C 1.985 176.670 174.700 -0.026 0.000 1.037 57 T CA 1.337 63.385 62.100 -0.087 0.000 1.146 57 T CB -0.159 68.755 68.868 0.076 0.000 0.865 57 T HN -0.002 nan 8.240 nan 0.000 0.435 58 V N 1.560 121.444 119.914 -0.051 0.000 2.427 58 V HA -0.062 4.059 4.120 0.001 0.000 0.248 58 V C 2.698 178.775 176.094 -0.029 0.000 1.051 58 V CA 1.472 63.756 62.300 -0.027 0.000 1.048 58 V CB -0.957 30.849 31.823 -0.027 0.000 0.666 58 V HN 0.522 nan 8.190 nan 0.000 0.456 59 A N -0.824 121.962 122.820 -0.057 0.000 2.235 59 A HA -0.060 4.261 4.320 0.001 0.000 0.208 59 A C 1.161 178.741 177.584 -0.007 0.000 1.172 59 A CA 1.078 53.091 52.037 -0.040 0.000 0.786 59 A CB -0.207 18.757 19.000 -0.061 0.000 0.804 59 A HN 0.483 nan 8.150 nan 0.000 0.479 60 D N -0.082 120.330 120.400 0.019 0.000 2.513 60 D HA 0.295 4.935 4.640 0.001 0.000 0.295 60 D C -3.054 173.297 176.300 0.085 0.000 1.202 60 D CA -2.261 51.791 54.000 0.086 0.000 0.849 60 D CB 0.688 41.611 40.800 0.205 0.000 1.116 60 D HN 0.007 nan 8.370 nan 0.000 0.502 61 P HA 0.252 nan 4.420 nan 0.000 0.264 61 P C 1.007 178.332 177.300 0.042 0.000 1.193 61 P CA 0.619 63.740 63.100 0.036 0.000 0.763 61 P CB 0.959 32.672 31.700 0.023 0.000 0.810 62 G N 1.675 110.496 108.800 0.035 0.000 2.259 62 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 62 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 62 G C 0.401 175.320 174.900 0.031 0.000 1.001 62 G CA 0.232 45.350 45.100 0.030 0.000 0.627 62 G HN 0.822 nan 8.290 nan 0.000 0.501 63 S N 0.227 115.969 115.700 0.069 0.000 2.645 63 S HA 0.846 5.317 4.470 0.001 0.000 0.266 63 S C 0.218 174.869 174.600 0.086 0.000 1.258 63 S CA -0.389 57.866 58.200 0.092 0.000 0.990 63 S CB 1.874 65.214 63.200 0.232 0.000 0.967 63 S HN 0.745 nan 8.310 nan 0.000 0.556 64 L N -0.243 121.034 121.223 0.089 0.000 2.257 64 L HA 0.860 5.201 4.340 0.001 0.000 0.257 64 L C 0.375 177.399 176.870 0.256 0.000 1.033 64 L CA -0.925 53.986 54.840 0.118 0.000 0.835 64 L CB 2.288 44.300 42.059 -0.079 0.000 1.398 64 L HN 0.958 nan 8.230 nan 0.000 0.429 65 G N 0.461 109.464 108.800 0.339 0.000 2.696 65 G HA2 0.745 4.705 3.960 0.001 0.000 0.295 65 G HA3 0.745 4.705 3.960 0.001 0.000 0.295 65 G C -1.686 173.350 174.900 0.227 0.000 1.398 65 G CA -0.357 44.916 45.100 0.288 0.000 0.920 65 G HN 0.364 nan 8.290 nan 0.000 0.492 66 I N 0.961 121.614 120.570 0.138 0.000 2.499 66 I HA 0.464 4.634 4.170 0.001 0.000 0.288 66 I C -0.258 175.876 176.117 0.027 0.000 1.048 66 I CA -1.281 60.029 61.300 0.016 0.000 1.062 66 I CB 2.332 40.337 38.000 0.008 0.000 1.238 66 I HN 0.424 nan 8.210 nan 0.000 0.426 67 V N 5.075 124.984 119.914 -0.009 0.000 2.495 67 V HA 0.671 4.792 4.120 0.001 0.000 0.298 67 V C -1.005 175.082 176.094 -0.012 0.000 1.031 67 V CA -0.566 61.745 62.300 0.020 0.000 0.871 67 V CB 1.916 33.764 31.823 0.042 0.000 0.988 67 V HN 0.437 nan 8.190 nan 0.000 0.432 68 L N 4.865 126.087 121.223 -0.001 0.000 2.410 68 L HA 1.012 5.352 4.340 0.001 0.000 0.270 68 L C 0.497 177.347 176.870 -0.032 0.000 0.983 68 L CA 0.357 55.185 54.840 -0.021 0.000 0.822 68 L CB 1.079 43.127 42.059 -0.018 0.000 1.285 68 L HN 1.096 nan 8.230 nan 0.000 0.409 69 G N 0.910 109.673 108.800 -0.062 0.000 2.896 69 G HA2 0.495 4.456 3.960 0.001 0.000 0.247 69 G HA3 0.495 4.456 3.960 0.001 0.000 0.247 69 G C 0.464 175.311 174.900 -0.088 0.000 1.187 69 G CA 0.257 45.296 45.100 -0.102 0.000 0.837 69 G HN 0.623 nan 8.290 nan 0.000 0.559 70 G N -0.037 108.696 108.800 -0.112 0.000 2.454 70 G HA2 0.077 4.038 3.960 0.001 0.000 0.214 70 G HA3 0.077 4.038 3.960 0.001 0.000 0.214 70 G C 1.980 176.839 174.900 -0.069 0.000 1.217 70 G CA 2.579 47.638 45.100 -0.068 0.000 0.799 70 G HN 1.419 nan 8.290 nan 0.000 0.538 71 S N -1.228 114.414 115.700 -0.097 0.000 2.492 71 S HA 0.378 4.848 4.470 0.001 0.000 0.218 71 S C 1.993 176.545 174.600 -0.080 0.000 1.016 71 S CA 1.000 59.145 58.200 -0.091 0.000 0.916 71 S CB 0.323 63.463 63.200 -0.099 0.000 0.791 71 S HN 1.641 nan 8.310 nan 0.000 0.513 72 G N 2.006 110.743 108.800 -0.105 0.000 2.284 72 G HA2 -0.335 3.625 3.960 0.001 0.000 0.247 72 G HA3 -0.335 3.625 3.960 0.001 0.000 0.247 72 G C 1.012 175.848 174.900 -0.108 0.000 1.012 72 G CA 0.463 45.512 45.100 -0.085 0.000 0.618 72 G HN 0.466 nan 8.290 nan 0.000 0.521 73 N N 1.064 119.691 118.700 -0.123 0.000 2.173 73 N HA -0.013 4.728 4.740 0.001 0.000 0.184 73 N C 2.418 177.851 175.510 -0.127 0.000 1.025 73 N CA 1.820 54.811 53.050 -0.098 0.000 0.852 73 N CB -0.850 37.591 38.487 -0.077 0.000 0.998 73 N HN 0.513 nan 8.380 nan 0.000 0.427 74 G N 1.236 109.888 108.800 -0.246 0.000 2.440 74 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 74 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 74 G C 1.442 176.191 174.900 -0.252 0.000 1.154 74 G CA 0.943 45.854 45.100 -0.315 0.000 0.767 74 G HN 0.342 nan 8.290 nan 0.000 0.552 75 E N 0.701 120.680 120.200 -0.368 0.000 2.038 75 E HA -0.169 4.182 4.350 0.001 0.000 0.195 75 E C 2.559 179.159 176.600 -0.001 0.000 1.000 75 E CA 1.747 58.080 56.400 -0.113 0.000 0.803 75 E CB -0.359 29.268 29.700 -0.122 0.000 0.750 75 E HN 0.710 nan 8.360 nan 0.000 0.448 76 Q N 0.843 120.625 119.800 -0.030 0.000 2.119 76 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 76 Q C 1.984 177.997 176.000 0.022 0.000 0.972 76 Q CA 1.455 57.256 55.803 -0.004 0.000 0.847 76 Q CB -0.569 28.160 28.738 -0.015 0.000 0.903 76 Q HN 0.334 nan 8.270 nan 0.000 0.433 77 I N 1.131 121.717 120.570 0.027 0.000 2.179 77 I HA -0.273 3.897 4.170 0.001 0.000 0.242 77 I C 2.484 178.647 176.117 0.076 0.000 1.088 77 I CA 1.132 62.462 61.300 0.050 0.000 1.357 77 I CB -0.591 37.442 38.000 0.055 0.000 1.051 77 I HN 0.422 nan 8.210 nan 0.000 0.409 78 A N 0.778 123.671 122.820 0.122 0.000 1.865 78 A HA -0.207 4.114 4.320 0.001 0.000 0.217 78 A C 2.560 180.191 177.584 0.079 0.000 1.191 78 A CA 2.031 54.144 52.037 0.126 0.000 0.623 78 A CB -1.014 18.117 19.000 0.218 0.000 0.826 78 A HN 0.431 nan 8.150 nan 0.000 0.444 79 A N 0.099 122.962 122.820 0.072 0.000 1.908 79 A HA -0.221 4.099 4.320 0.001 0.000 0.218 79 A C 1.881 179.488 177.584 0.039 0.000 1.181 79 A CA 1.815 53.882 52.037 0.050 0.000 0.627 79 A CB -0.695 18.330 19.000 0.042 0.000 0.818 79 A HN 0.550 nan 8.150 nan 0.000 0.445 80 N N -0.159 118.565 118.700 0.040 0.000 2.443 80 N HA -0.086 4.654 4.740 0.001 0.000 0.184 80 N C 1.144 176.681 175.510 0.046 0.000 1.037 80 N CA 0.788 53.862 53.050 0.040 0.000 0.896 80 N CB -0.100 38.411 38.487 0.039 0.000 0.959 80 N HN 0.353 nan 8.380 nan 0.000 0.442 81 K N 0.467 120.894 120.400 0.044 0.000 2.432 81 K HA 0.095 4.416 4.320 0.001 0.000 0.196 81 K C 0.217 176.836 176.600 0.033 0.000 1.038 81 K CA 0.005 56.317 56.287 0.042 0.000 0.986 81 K CB -0.078 32.444 32.500 0.036 0.000 0.782 81 K HN -0.019 nan 8.250 nan 0.000 0.485 82 V N 4.581 124.510 119.914 0.025 0.000 2.446 82 V HA 0.045 4.165 4.120 0.001 0.000 0.276 82 V C -2.241 173.862 176.094 0.016 0.000 1.030 82 V CA -1.501 60.806 62.300 0.013 0.000 1.033 82 V CB 0.309 32.135 31.823 0.004 0.000 0.993 82 V HN 0.032 nan 8.190 nan 0.000 0.477 83 P HA 0.164 nan 4.420 nan 0.000 0.261 83 P C 1.012 178.312 177.300 0.001 0.000 1.183 83 P CA 1.440 64.544 63.100 0.008 0.000 0.761 83 P CB 0.443 32.138 31.700 -0.008 0.000 0.785 84 G N 2.049 110.853 108.800 0.007 0.000 2.225 84 G HA2 -0.191 3.770 3.960 0.001 0.000 0.254 84 G HA3 -0.191 3.770 3.960 0.001 0.000 0.254 84 G C 0.394 175.292 174.900 -0.002 0.000 0.988 84 G CA 0.000 45.099 45.100 -0.002 0.000 0.625 84 G HN 0.860 nan 8.290 nan 0.000 0.527 85 A N 0.210 123.034 122.820 0.007 0.000 2.327 85 A HA 0.802 5.123 4.320 0.001 0.000 0.283 85 A C 0.512 178.103 177.584 0.013 0.000 1.127 85 A CA -0.090 51.953 52.037 0.009 0.000 0.810 85 A CB 0.447 19.456 19.000 0.015 0.000 1.066 85 A HN 0.471 nan 8.150 nan 0.000 0.492 86 R N 1.274 121.778 120.500 0.007 0.000 2.422 86 R HA 0.381 4.722 4.340 0.001 0.000 0.307 86 R C -1.502 174.809 176.300 0.018 0.000 1.004 86 R CA -0.212 55.892 56.100 0.007 0.000 0.882 86 R CB 1.461 31.749 30.300 -0.020 0.000 1.164 86 R HN 0.641 nan 8.270 nan 0.000 0.489 87 C N 3.542 122.851 119.300 0.016 0.000 2.271 87 C HA 0.693 5.153 4.460 0.001 0.000 0.323 87 C C 0.632 175.617 174.990 -0.008 0.000 1.245 87 C CA -0.322 58.697 59.018 0.003 0.000 1.548 87 C CB -0.262 27.480 27.740 0.004 0.000 2.214 87 C HN 0.913 nan 8.230 nan 0.000 0.477 88 A N 4.961 127.765 122.820 -0.027 0.000 2.304 88 A HA 0.620 4.940 4.320 0.001 0.000 0.271 88 A C -0.535 177.026 177.584 -0.038 0.000 1.091 88 A CA -0.471 51.553 52.037 -0.022 0.000 0.812 88 A CB 0.386 19.371 19.000 -0.025 0.000 1.056 88 A HN 1.008 nan 8.150 nan 0.000 0.489 89 L N 1.922 123.156 121.223 0.018 0.000 2.260 89 L HA 0.579 4.920 4.340 0.001 0.000 0.289 89 L C 0.418 177.338 176.870 0.083 0.000 1.057 89 L CA 0.129 54.999 54.840 0.049 0.000 0.811 89 L CB 0.595 42.714 42.059 0.099 0.000 1.184 89 L HN 0.702 nan 8.230 nan 0.000 0.429 90 A N 6.847 129.661 122.820 -0.010 0.000 2.269 90 A HA 0.437 4.757 4.320 0.001 0.000 0.302 90 A C 0.149 177.770 177.584 0.060 0.000 1.266 90 A CA -0.536 51.457 52.037 -0.072 0.000 0.894 90 A CB -0.068 18.810 19.000 -0.202 0.000 1.147 90 A HN 0.958 nan 8.150 nan 0.000 0.537 91 W N 2.496 123.774 121.300 -0.038 0.000 2.702 91 W HA 0.421 5.081 4.660 0.000 0.000 0.369 91 W C -0.225 176.304 176.519 0.018 0.000 0.987 91 W CA 0.271 57.657 57.345 0.067 0.000 1.702 91 W CB -0.961 28.569 29.460 0.117 0.000 1.138 91 W HN 0.944 nan 8.180 nan 0.000 0.552 92 S N -1.553 113.949 115.700 -0.329 0.000 2.595 92 S HA 0.294 4.764 4.470 0.001 0.000 0.270 92 S C 0.085 174.498 174.600 -0.311 0.000 1.145 92 S CA -0.350 57.639 58.200 -0.352 0.000 0.825 92 S CB 2.111 64.939 63.200 -0.619 0.000 1.107 92 S HN -0.195 nan 8.310 nan 0.000 0.461 93 V N 1.734 121.516 119.914 -0.219 0.000 2.332 93 V HA -0.203 3.918 4.120 0.001 0.000 0.248 93 V C 2.925 178.911 176.094 -0.181 0.000 1.055 93 V CA 2.581 64.785 62.300 -0.161 0.000 1.038 93 V CB -0.972 30.788 31.823 -0.105 0.000 0.651 93 V HN 0.975 nan 8.190 nan 0.000 0.450 94 Q N 0.162 119.823 119.800 -0.232 0.000 2.096 94 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 94 Q C 2.295 178.131 176.000 -0.274 0.000 0.982 94 Q CA 2.600 58.264 55.803 -0.232 0.000 0.850 94 Q CB -0.219 28.370 28.738 -0.249 0.000 0.901 94 Q HN 0.825 nan 8.270 nan 0.000 0.422 95 T N -2.013 112.298 114.554 -0.405 0.000 2.904 95 T HA 0.077 4.427 4.350 0.001 0.000 0.267 95 T C 1.879 176.449 174.700 -0.217 0.000 1.059 95 T CA 0.887 62.764 62.100 -0.371 0.000 1.137 95 T CB -0.349 68.153 68.868 -0.610 0.000 0.879 95 T HN 0.351 nan 8.240 nan 0.000 0.467 96 A N 1.980 124.687 122.820 -0.189 0.000 1.898 96 A HA 0.355 4.675 4.320 0.001 0.000 0.216 96 A C 2.821 180.423 177.584 0.030 0.000 1.181 96 A CA 1.774 53.771 52.037 -0.068 0.000 0.620 96 A CB -1.403 17.564 19.000 -0.056 0.000 0.819 96 A HN 0.707 nan 8.150 nan 0.000 0.442 97 A N -0.299 122.500 122.820 -0.035 0.000 1.877 97 A HA -0.032 4.288 4.320 0.001 0.000 0.216 97 A C 2.171 179.721 177.584 -0.057 0.000 1.186 97 A CA 1.504 53.525 52.037 -0.026 0.000 0.620 97 A CB -0.607 18.358 19.000 -0.058 0.000 0.822 97 A HN 0.463 nan 8.150 nan 0.000 0.443 98 L N -0.824 120.310 121.223 -0.147 0.000 2.093 98 L HA -0.159 4.181 4.340 0.001 0.000 0.208 98 L C 3.091 179.881 176.870 -0.132 0.000 1.085 98 L CA 0.799 55.475 54.840 -0.274 0.000 0.755 98 L CB -0.562 41.270 42.059 -0.378 0.000 0.904 98 L HN 0.448 nan 8.230 nan 0.000 0.435 99 A N 0.134 122.929 122.820 -0.042 0.000 1.892 99 A HA -0.234 4.087 4.320 0.001 0.000 0.218 99 A C 2.402 180.045 177.584 0.098 0.000 1.188 99 A CA 1.606 53.666 52.037 0.038 0.000 0.631 99 A CB -0.390 18.647 19.000 0.061 0.000 0.822 99 A HN 0.267 nan 8.150 nan 0.000 0.447 100 R N -0.676 119.904 120.500 0.133 0.000 2.061 100 R HA -0.082 4.258 4.340 0.001 0.000 0.230 100 R C 2.194 178.638 176.300 0.241 0.000 1.140 100 R CA 1.474 57.658 56.100 0.140 0.000 0.940 100 R CB -1.077 29.271 30.300 0.081 0.000 0.839 100 R HN 0.817 nan 8.270 nan 0.000 0.429 101 E N -0.031 120.278 120.200 0.182 0.000 2.085 101 E HA -0.192 4.158 4.350 0.001 0.000 0.194 101 E C 1.694 178.519 176.600 0.375 0.000 0.994 101 E CA 1.306 57.857 56.400 0.251 0.000 0.801 101 E CB 0.092 29.869 29.700 0.129 0.000 0.743 101 E HN 0.559 nan 8.360 nan 0.000 0.453 102 H N -1.592 117.457 119.070 -0.035 0.000 2.439 102 H HA 0.148 4.704 4.556 0.001 0.000 0.299 102 H C 1.356 176.600 175.328 -0.139 0.000 1.033 102 H CA 0.311 56.084 56.048 -0.458 0.000 1.348 102 H CB 0.448 29.950 29.762 -0.433 0.000 1.449 102 H HN 0.086 nan 8.280 nan 0.000 0.544 103 N N 1.015 119.769 118.700 0.089 0.000 2.299 103 N HA -0.081 4.659 4.740 0.001 0.000 0.187 103 N C 0.158 175.557 175.510 -0.185 0.000 1.099 103 N CA 0.137 53.184 53.050 -0.006 0.000 0.867 103 N CB 0.177 38.671 38.487 0.012 0.000 0.974 103 N HN 0.232 nan 8.380 nan 0.000 0.477 104 N N 1.333 119.869 118.700 -0.272 0.000 2.707 104 N HA -0.219 4.522 4.740 0.001 0.000 0.253 104 N C -0.658 174.702 175.510 -0.249 0.000 0.998 104 N CA 0.523 53.259 53.050 -0.524 0.000 0.751 104 N CB -1.126 36.470 38.487 -1.485 0.000 0.920 104 N HN 0.337 nan 8.380 nan 0.000 0.539 105 A N 0.561 123.351 122.820 -0.050 0.000 2.492 105 A HA 0.196 4.516 4.320 0.001 0.000 0.254 105 A C 1.182 178.838 177.584 0.121 0.000 1.091 105 A CA 0.032 52.093 52.037 0.041 0.000 0.768 105 A CB 0.334 19.394 19.000 0.099 0.000 1.028 105 A HN 0.544 nan 8.150 nan 0.000 0.498 106 Q N 1.396 121.247 119.800 0.085 0.000 2.389 106 Q HA 0.260 4.601 4.340 0.001 0.000 0.204 106 Q C -0.493 175.698 176.000 0.320 0.000 0.944 106 Q CA 0.839 56.720 55.803 0.131 0.000 0.908 106 Q CB -0.109 28.665 28.738 0.060 0.000 1.002 106 Q HN 0.689 nan 8.270 nan 0.000 0.493 107 L N 0.313 121.686 121.223 0.250 0.000 2.371 107 L HA 0.562 4.903 4.340 0.001 0.000 0.262 107 L C -0.738 176.058 176.870 -0.124 0.000 1.006 107 L CA -1.038 53.889 54.840 0.145 0.000 0.818 107 L CB 2.071 44.169 42.059 0.065 0.000 1.354 107 L HN 0.048 nan 8.230 nan 0.000 0.415 108 I N -1.529 118.763 120.570 -0.464 0.000 2.689 108 I HA 0.931 5.101 4.170 0.001 0.000 0.299 108 I C 0.080 176.035 176.117 -0.270 0.000 1.059 108 I CA -0.709 60.304 61.300 -0.477 0.000 1.055 108 I CB 2.079 39.575 38.000 -0.840 0.000 1.243 108 I HN 0.535 nan 8.210 nan 0.000 0.425 109 G N 5.032 113.735 108.800 -0.162 0.000 2.389 109 G HA2 0.742 4.702 3.960 0.001 0.000 0.317 109 G HA3 0.742 4.702 3.960 0.001 0.000 0.317 109 G C -0.851 174.000 174.900 -0.081 0.000 1.137 109 G CA -0.726 44.315 45.100 -0.098 0.000 0.870 109 G HN 0.623 nan 8.290 nan 0.000 0.496 110 I N 0.946 121.485 120.570 -0.052 0.000 2.499 110 I HA 0.345 4.515 4.170 0.001 0.000 0.288 110 I C 0.567 176.707 176.117 0.037 0.000 1.048 110 I CA -0.957 60.344 61.300 0.002 0.000 1.062 110 I CB 2.446 40.423 38.000 -0.038 0.000 1.238 110 I HN 0.582 nan 8.210 nan 0.000 0.426 111 G N 3.565 112.425 108.800 0.100 0.000 2.394 111 G HA2 0.326 4.287 3.960 0.001 0.000 0.298 111 G HA3 0.326 4.287 3.960 0.001 0.000 0.298 111 G C 0.981 175.929 174.900 0.079 0.000 1.087 111 G CA -0.122 45.003 45.100 0.042 0.000 1.035 111 G HN 0.937 nan 8.290 nan 0.000 0.420 112 G N 2.334 111.158 108.800 0.039 0.000 2.448 112 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 112 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 112 G C 1.694 176.602 174.900 0.014 0.000 1.127 112 G CA 0.202 45.328 45.100 0.043 0.000 0.766 112 G HN 0.604 nan 8.290 nan 0.000 0.552 113 R N -0.639 119.849 120.500 -0.020 0.000 2.276 113 R HA 0.197 4.538 4.340 0.001 0.000 0.203 113 R C 1.868 178.106 176.300 -0.104 0.000 1.017 113 R CA 0.402 56.477 56.100 -0.041 0.000 1.010 113 R CB 0.014 30.294 30.300 -0.034 0.000 0.900 113 R HN 0.286 nan 8.270 nan 0.000 0.469 114 M N -0.464 119.016 119.600 -0.201 0.000 2.414 114 M HA 0.143 4.623 4.480 0.001 0.000 0.251 114 M C -0.157 175.749 176.300 -0.657 0.000 1.116 114 M CA 0.779 55.812 55.300 -0.445 0.000 1.056 114 M CB 0.256 32.508 32.600 -0.580 0.000 1.388 114 M HN 0.013 nan 8.290 nan 0.000 0.487 115 H N -0.439 118.636 119.070 0.007 0.000 2.961 115 H HA 0.341 4.898 4.556 0.001 0.000 0.371 115 H C -0.109 175.216 175.328 -0.004 0.000 1.190 115 H CA -0.674 55.379 56.048 0.008 0.000 1.138 115 H CB 1.158 30.924 29.762 0.007 0.000 1.816 115 H HN 0.024 nan 8.280 nan 0.000 0.551 116 T N -1.698 112.927 114.554 0.119 0.000 2.813 116 T HA 0.132 4.483 4.350 0.001 0.000 0.297 116 T C 1.621 176.346 174.700 0.043 0.000 1.036 116 T CA -0.587 61.547 62.100 0.056 0.000 1.044 116 T CB 0.663 69.551 68.868 0.034 0.000 0.993 116 T HN 0.264 nan 8.240 nan 0.000 0.535 117 V N 1.950 121.868 119.914 0.007 0.000 2.332 117 V HA -0.165 3.955 4.120 0.001 0.000 0.248 117 V C 3.094 179.154 176.094 -0.056 0.000 1.055 117 V CA 2.361 64.646 62.300 -0.025 0.000 1.038 117 V CB -1.686 30.117 31.823 -0.034 0.000 0.651 117 V HN 1.097 nan 8.190 nan 0.000 0.450 118 A N -0.604 122.189 122.820 -0.045 0.000 1.908 118 A HA -0.299 4.021 4.320 0.001 0.000 0.218 118 A C 2.305 179.850 177.584 -0.065 0.000 1.181 118 A CA 2.143 54.143 52.037 -0.062 0.000 0.627 118 A CB -0.525 18.454 19.000 -0.034 0.000 0.818 118 A HN 0.635 nan 8.150 nan 0.000 0.445 119 E N -0.337 119.844 120.200 -0.032 0.000 2.072 119 E HA -0.092 4.258 4.350 0.001 0.000 0.191 119 E C 2.155 178.686 176.600 -0.116 0.000 0.985 119 E CA 0.897 57.272 56.400 -0.041 0.000 0.801 119 E CB -0.228 29.495 29.700 0.038 0.000 0.750 119 E HN 0.546 nan 8.360 nan 0.000 0.452 120 A N 0.975 123.735 122.820 -0.100 0.000 1.933 120 A HA -0.130 4.191 4.320 0.001 0.000 0.218 120 A C 2.157 179.654 177.584 -0.146 0.000 1.175 120 A CA 0.967 52.917 52.037 -0.144 0.000 0.628 120 A CB -0.536 18.425 19.000 -0.065 0.000 0.814 120 A HN 0.287 nan 8.150 nan 0.000 0.444 121 L N -1.025 120.097 121.223 -0.169 0.000 2.156 121 L HA -0.125 4.216 4.340 0.001 0.000 0.208 121 L C 3.013 179.788 176.870 -0.158 0.000 1.095 121 L CA 0.850 55.532 54.840 -0.263 0.000 0.770 121 L CB -0.522 41.230 42.059 -0.512 0.000 0.914 121 L HN 0.439 nan 8.230 nan 0.000 0.439 122 A N 0.433 123.185 122.820 -0.112 0.000 1.930 122 A HA -0.131 4.189 4.320 0.001 0.000 0.217 122 A C 2.208 179.757 177.584 -0.058 0.000 1.175 122 A CA 1.148 53.149 52.037 -0.060 0.000 0.627 122 A CB -0.505 18.460 19.000 -0.057 0.000 0.815 122 A HN 0.303 nan 8.150 nan 0.000 0.443 123 I N -0.376 120.132 120.570 -0.105 0.000 2.163 123 I HA -0.249 3.922 4.170 0.001 0.000 0.243 123 I C 2.365 178.464 176.117 -0.030 0.000 1.085 123 I CA 1.302 62.534 61.300 -0.114 0.000 1.347 123 I CB -0.330 37.542 38.000 -0.213 0.000 1.044 123 I HN 0.162 nan 8.210 nan 0.000 0.408 124 V N 0.687 120.592 119.914 -0.016 0.000 2.295 124 V HA -0.312 3.808 4.120 0.001 0.000 0.246 124 V C 2.112 178.268 176.094 0.104 0.000 1.049 124 V CA 2.074 64.417 62.300 0.071 0.000 1.024 124 V CB -0.702 31.159 31.823 0.063 0.000 0.648 124 V HN 0.400 nan 8.190 nan 0.000 0.447 125 D N 0.495 120.950 120.400 0.092 0.000 2.116 125 D HA -0.177 4.464 4.640 0.001 0.000 0.193 125 D C 2.233 178.563 176.300 0.050 0.000 0.998 125 D CA 1.845 55.899 54.000 0.089 0.000 0.836 125 D CB -0.462 40.407 40.800 0.115 0.000 0.951 125 D HN 0.441 nan 8.370 nan 0.000 0.449 126 A N 0.272 123.119 122.820 0.044 0.000 1.908 126 A HA -0.190 4.131 4.320 0.001 0.000 0.218 126 A C 2.137 179.767 177.584 0.076 0.000 1.181 126 A CA 1.182 53.240 52.037 0.035 0.000 0.627 126 A CB -0.979 18.022 19.000 0.002 0.000 0.818 126 A HN 0.256 nan 8.150 nan 0.000 0.445 127 F N 1.096 121.008 119.950 -0.064 0.000 2.134 127 F HA -0.146 4.382 4.527 0.001 0.000 0.299 127 F C 2.229 177.993 175.800 -0.059 0.000 1.097 127 F CA 2.013 59.976 58.000 -0.061 0.000 1.264 127 F CB -0.289 38.671 39.000 -0.067 0.000 1.001 127 F HN 0.129 nan 8.300 nan 0.000 0.479 128 V N -2.012 117.788 119.914 -0.190 0.000 3.306 128 V HA 0.016 4.137 4.120 0.001 0.000 0.264 128 V C 1.626 177.603 176.094 -0.195 0.000 1.149 128 V CA 1.739 63.829 62.300 -0.349 0.000 1.143 128 V CB -1.315 30.225 31.823 -0.470 0.000 0.767 128 V HN 0.525 nan 8.190 nan 0.000 0.476 129 T N -3.829 110.668 114.554 -0.094 0.000 2.985 129 T HA 0.182 4.532 4.350 0.001 0.000 0.254 129 T C 0.762 175.447 174.700 -0.025 0.000 1.021 129 T CA 0.449 62.535 62.100 -0.023 0.000 0.957 129 T CB -0.188 68.692 68.868 0.020 0.000 1.047 129 T HN 0.413 nan 8.240 nan 0.000 0.511 130 T N 5.236 119.767 114.554 -0.039 0.000 2.749 130 T HA 0.473 4.823 4.350 0.001 0.000 0.295 130 T C -2.651 172.051 174.700 0.003 0.000 0.936 130 T CA -0.965 61.129 62.100 -0.009 0.000 1.060 130 T CB 1.151 70.022 68.868 0.005 0.000 0.904 130 T HN 0.220 nan 8.240 nan 0.000 0.500 131 P HA 0.080 nan 4.420 nan 0.000 0.275 131 P C -0.159 177.236 177.300 0.159 0.000 1.228 131 P CA -0.875 62.268 63.100 0.072 0.000 0.786 131 P CB 0.571 32.294 31.700 0.039 0.000 0.927 132 W N 3.410 124.704 121.300 -0.010 0.000 2.347 132 W HA -0.026 4.634 4.660 0.000 0.000 0.333 132 W C 0.890 177.435 176.519 0.043 0.000 1.383 132 W CA 0.087 57.443 57.345 0.018 0.000 1.283 132 W CB 0.554 30.023 29.460 0.014 0.000 1.253 132 W HN 0.534 nan 8.180 nan 0.000 0.563 133 S N 4.272 119.792 115.700 -0.299 0.000 2.402 133 S HA -0.206 4.264 4.470 0.001 0.000 0.229 133 S C 1.055 175.162 174.600 -0.823 0.000 1.021 133 S CA 1.495 59.432 58.200 -0.438 0.000 0.974 133 S CB -0.230 62.882 63.200 -0.148 0.000 0.800 133 S HN 0.745 nan 8.310 nan 0.000 0.484 134 K N 0.027 119.327 120.400 -1.833 0.000 3.407 134 K HA -0.159 4.162 4.320 0.001 0.000 0.312 134 K C 0.268 176.528 176.600 -0.567 0.000 1.302 134 K CA 0.378 55.914 56.287 -1.252 0.000 0.931 134 K CB -2.648 29.481 32.500 -0.618 0.000 1.257 134 K HN 0.668 nan 8.250 nan 0.000 0.454 135 A N 1.501 124.037 122.820 -0.473 0.000 2.498 135 A HA 0.026 4.347 4.320 0.001 0.000 0.239 135 A C 1.475 178.956 177.584 -0.172 0.000 1.068 135 A CA 0.496 52.379 52.037 -0.257 0.000 0.766 135 A CB 0.611 19.451 19.000 -0.267 0.000 1.003 135 A HN 0.395 nan 8.150 nan 0.000 0.497 136 Q N 1.486 121.205 119.800 -0.135 0.000 2.096 136 Q HA -0.282 4.059 4.340 0.001 0.000 0.208 136 Q C 2.166 178.135 176.000 -0.051 0.000 0.993 136 Q CA 2.518 58.282 55.803 -0.065 0.000 0.862 136 Q CB -0.169 28.531 28.738 -0.064 0.000 0.915 136 Q HN 0.895 nan 8.270 nan 0.000 0.416 137 R N -1.118 119.293 120.500 -0.148 0.000 2.096 137 R HA -0.170 4.170 4.340 0.001 0.000 0.235 137 R C 1.873 178.162 176.300 -0.018 0.000 1.127 137 R CA 1.599 57.624 56.100 -0.124 0.000 0.968 137 R CB -0.775 29.403 30.300 -0.204 0.000 0.861 137 R HN 0.411 nan 8.270 nan 0.000 0.440 138 H N 0.714 119.827 119.070 0.072 0.000 2.321 138 H HA -0.102 4.454 4.556 0.001 0.000 0.300 138 H C 2.097 177.604 175.328 0.297 0.000 1.087 138 H CA 1.870 58.039 56.048 0.201 0.000 1.319 138 H CB -0.388 29.569 29.762 0.325 0.000 1.379 138 H HN 0.275 nan 8.280 nan 0.000 0.501 139 Q N 1.357 121.419 119.800 0.436 0.000 2.084 139 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 139 Q C 2.497 178.613 176.000 0.192 0.000 0.978 139 Q CA 1.573 57.592 55.803 0.359 0.000 0.844 139 Q CB -0.135 28.782 28.738 0.297 0.000 0.898 139 Q HN 0.361 nan 8.270 nan 0.000 0.426 140 R N -0.495 120.085 120.500 0.133 0.000 2.081 140 R HA -0.128 4.212 4.340 0.001 0.000 0.235 140 R C 2.180 178.535 176.300 0.090 0.000 1.131 140 R CA 1.638 57.790 56.100 0.087 0.000 0.960 140 R CB -0.053 30.279 30.300 0.052 0.000 0.856 140 R HN 0.196 nan 8.270 nan 0.000 0.436 141 R N 0.114 120.680 120.500 0.111 0.000 2.081 141 R HA -0.054 4.286 4.340 0.001 0.000 0.235 141 R C 2.364 178.718 176.300 0.090 0.000 1.131 141 R CA 1.736 57.896 56.100 0.100 0.000 0.960 141 R CB -0.352 30.021 30.300 0.122 0.000 0.856 141 R HN 0.282 nan 8.270 nan 0.000 0.436 142 I N 1.012 121.641 120.570 0.099 0.000 2.208 142 I HA -0.295 3.876 4.170 0.001 0.000 0.245 142 I C 1.478 177.629 176.117 0.057 0.000 1.097 142 I CA 1.303 62.636 61.300 0.055 0.000 1.363 142 I CB -0.346 37.661 38.000 0.013 0.000 1.051 142 I HN 0.148 nan 8.210 nan 0.000 0.413 143 D N 0.950 121.392 120.400 0.071 0.000 2.117 143 D HA -0.138 4.502 4.640 0.001 0.000 0.197 143 D C 2.223 178.563 176.300 0.067 0.000 0.987 143 D CA 1.306 55.344 54.000 0.063 0.000 0.829 143 D CB -0.199 40.640 40.800 0.066 0.000 0.961 143 D HN 0.339 nan 8.370 nan 0.000 0.460 144 I N 0.203 120.816 120.570 0.071 0.000 2.226 144 I HA -0.237 3.933 4.170 0.001 0.000 0.245 144 I C 2.278 178.460 176.117 0.107 0.000 1.100 144 I CA 0.533 61.879 61.300 0.078 0.000 1.374 144 I CB -0.086 37.952 38.000 0.063 0.000 1.057 144 I HN 0.017 nan 8.210 nan 0.000 0.413 145 L N 0.992 122.275 121.223 0.099 0.000 2.093 145 L HA -0.072 4.268 4.340 0.001 0.000 0.208 145 L C 2.530 179.490 176.870 0.150 0.000 1.085 145 L CA 1.962 56.881 54.840 0.132 0.000 0.755 145 L CB -0.780 41.333 42.059 0.090 0.000 0.904 145 L HN 0.173 nan 8.230 nan 0.000 0.435 146 A N -0.730 122.145 122.820 0.091 0.000 1.902 146 A HA -0.244 4.076 4.320 0.001 0.000 0.217 146 A C 2.245 179.863 177.584 0.056 0.000 1.181 146 A CA 1.698 53.772 52.037 0.061 0.000 0.623 146 A CB -0.669 18.352 19.000 0.035 0.000 0.818 146 A HN 0.522 nan 8.150 nan 0.000 0.443 147 E N -0.969 119.274 120.200 0.072 0.000 2.077 147 E HA -0.225 4.126 4.350 0.001 0.000 0.193 147 E C 1.754 178.395 176.600 0.068 0.000 0.989 147 E CA 1.743 58.178 56.400 0.057 0.000 0.800 147 E CB -0.594 29.146 29.700 0.068 0.000 0.746 147 E HN 0.690 nan 8.360 nan 0.000 0.452 148 Y N 0.936 121.258 120.300 0.037 0.000 2.181 148 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 148 Y C 2.249 178.209 175.900 0.099 0.000 1.146 148 Y CA 2.308 60.450 58.100 0.070 0.000 1.164 148 Y CB -0.149 38.355 38.460 0.074 0.000 0.982 148 Y HN 0.185 nan 8.280 nan 0.000 0.515 149 E N -0.121 120.069 120.200 -0.017 0.000 2.153 149 E HA -0.203 4.147 4.350 0.001 0.000 0.194 149 E C 2.235 178.692 176.600 -0.239 0.000 0.988 149 E CA 1.014 57.364 56.400 -0.083 0.000 0.811 149 E CB -0.033 29.696 29.700 0.048 0.000 0.746 149 E HN 0.475 nan 8.360 nan 0.000 0.466 150 R N -0.715 119.676 120.500 -0.182 0.000 2.090 150 R HA -0.051 4.289 4.340 0.001 0.000 0.228 150 R C 2.393 178.522 176.300 -0.286 0.000 1.110 150 R CA 1.771 57.754 56.100 -0.196 0.000 0.973 150 R CB -0.053 30.186 30.300 -0.102 0.000 0.869 150 R HN 0.295 nan 8.270 nan 0.000 0.440 151 T N -4.837 109.548 114.554 -0.281 0.000 2.969 151 T HA 0.052 4.402 4.350 0.001 0.000 0.250 151 T C 0.393 174.949 174.700 -0.240 0.000 1.021 151 T CA -0.059 61.908 62.100 -0.220 0.000 1.003 151 T CB -0.009 68.808 68.868 -0.085 0.000 1.040 151 T HN 0.432 nan 8.240 nan 0.000 0.492 152 H N 1.602 120.398 119.070 -0.456 0.000 2.822 152 H HA -0.120 4.437 4.556 0.001 0.000 0.295 152 H C -0.745 174.516 175.328 -0.111 0.000 1.151 152 H CA 0.491 56.191 56.048 -0.581 0.000 1.151 152 H CB -1.533 28.039 29.762 -0.317 0.000 1.343 152 H HN 0.616 nan 8.280 nan 0.000 0.382 153 E N 0.875 121.141 120.200 0.110 0.000 2.089 153 E HA 0.496 4.846 4.350 0.001 0.000 0.284 153 E C 0.180 176.988 176.600 0.348 0.000 1.023 153 E CA -0.060 56.455 56.400 0.191 0.000 0.819 153 E CB 1.175 30.936 29.700 0.103 0.000 1.076 153 E HN 0.412 nan 8.360 nan 0.000 0.396 154 A N 5.307 128.317 122.820 0.317 0.000 2.546 154 A HA 0.154 4.474 4.320 0.001 0.000 0.243 154 A C -2.035 175.618 177.584 0.115 0.000 1.063 154 A CA -1.002 51.148 52.037 0.189 0.000 0.757 154 A CB -0.376 18.662 19.000 0.063 0.000 0.991 154 A HN 0.360 nan 8.150 nan 0.000 0.503 155 P HA 0.242 nan 4.420 nan 0.000 0.268 155 P C -2.344 174.971 177.300 0.025 0.000 1.204 155 P CA -0.682 62.447 63.100 0.050 0.000 0.768 155 P CB -0.161 31.555 31.700 0.026 0.000 0.842 156 P HA 0.051 nan 4.420 nan 0.000 0.271 156 P C -0.564 176.743 177.300 0.011 0.000 1.216 156 P CA -0.089 63.024 63.100 0.021 0.000 0.771 156 P CB 0.456 32.170 31.700 0.024 0.000 0.864 157 V N 2.363 122.281 119.914 0.007 0.000 2.532 157 V HA 0.532 4.653 4.120 0.001 0.000 0.295 157 V C -2.215 173.882 176.094 0.006 0.000 1.041 157 V CA -2.007 60.295 62.300 0.003 0.000 0.926 157 V CB 0.070 31.891 31.823 -0.002 0.000 0.992 157 V HN 0.399 nan 8.190 nan 0.000 0.457 158 P HA 0.528 nan 4.420 nan 0.000 0.263 158 P C 0.146 177.449 177.300 0.006 0.000 1.175 158 P CA 0.902 64.006 63.100 0.006 0.000 0.761 158 P CB 0.206 31.909 31.700 0.005 0.000 0.794 159 G N 0.000 108.804 108.800 0.006 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925