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 1u11_1_B DATA FIRST_RESID 18 DATA SEQUENCE AASAPVVGII MGSQSDWETM RHADALLTEL EIPHETLIVS AHRTPDRLAD DATA SEQUENCE YARTAAERGL NVIIAGAGGA AHLPGMCAAW TRLPVLGVPV ESRALKGMDS DATA SEQUENCE LLSIVQMPGG VPVGTLAIGA SGAKNAALLA ASILALYNPA LAARLETWRA DATA SEQUENCE LQTASVPNSP ITE 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.580 177.584 -0.007 0.000 1.274 18 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 18 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 19 A N 0.908 123.724 122.820 -0.008 0.000 2.119 19 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 19 A C 1.978 179.558 177.584 -0.008 0.000 1.152 19 A CA 2.198 54.230 52.037 -0.008 0.000 0.708 19 A CB -0.547 18.449 19.000 -0.007 0.000 0.805 19 A HN 1.342 nan 8.150 nan 0.000 0.460 20 S N -0.968 114.727 115.700 -0.009 0.000 2.524 20 S HA 0.546 5.016 4.470 -0.000 0.000 0.215 20 S C 0.891 175.484 174.600 -0.012 0.000 0.986 20 S CA 0.309 58.502 58.200 -0.011 0.000 0.911 20 S CB -0.367 62.824 63.200 -0.015 0.000 0.805 20 S HN 0.777 nan 8.310 nan 0.000 0.501 21 A N 4.306 127.122 122.820 -0.008 0.000 2.520 21 A HA 0.449 4.769 4.320 -0.000 0.000 0.245 21 A C -2.041 175.545 177.584 0.004 0.000 1.072 21 A CA -1.108 50.926 52.037 -0.005 0.000 0.761 21 A CB -0.383 18.615 19.000 -0.003 0.000 1.004 21 A HN 0.402 nan 8.150 nan 0.000 0.499 22 P HA 0.143 nan 4.420 nan 0.000 0.271 22 P C 0.603 177.929 177.300 0.043 0.000 1.216 22 P CA 0.075 63.196 63.100 0.035 0.000 0.771 22 P CB 1.105 32.830 31.700 0.040 0.000 0.864 23 V N 1.275 121.224 119.914 0.058 0.000 3.645 23 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 23 V C 0.442 176.578 176.094 0.071 0.000 1.356 23 V CA 0.217 62.547 62.300 0.050 0.000 1.051 23 V CB 0.356 32.192 31.823 0.022 0.000 0.828 23 V HN 0.188 nan 8.190 nan 0.000 0.441 24 V N 0.950 120.925 119.914 0.102 0.000 2.709 24 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 24 V C 0.319 176.511 176.094 0.164 0.000 1.062 24 V CA 0.054 62.421 62.300 0.111 0.000 0.901 24 V CB 1.618 33.486 31.823 0.074 0.000 1.003 24 V HN 0.387 nan 8.190 nan 0.000 0.425 25 G N 3.826 112.729 108.800 0.171 0.000 2.478 25 G HA2 0.729 4.689 3.960 -0.000 0.000 0.317 25 G HA3 0.729 4.689 3.960 -0.000 0.000 0.317 25 G C -0.953 174.063 174.900 0.192 0.000 1.259 25 G CA -0.468 44.776 45.100 0.240 0.000 0.933 25 G HN 0.603 nan 8.290 nan 0.000 0.478 26 I N 3.765 124.439 120.570 0.172 0.000 2.330 26 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 26 I C 0.082 176.241 176.117 0.069 0.000 1.001 26 I CA -0.631 60.745 61.300 0.128 0.000 1.193 26 I CB 1.302 39.404 38.000 0.170 0.000 1.345 26 I HN 0.429 nan 8.210 nan 0.000 0.461 27 I N 5.439 126.020 120.570 0.019 0.000 2.646 27 I HA 0.733 4.903 4.170 -0.000 0.000 0.299 27 I C -0.640 175.470 176.117 -0.011 0.000 1.036 27 I CA -0.811 60.446 61.300 -0.072 0.000 1.074 27 I CB 2.199 40.063 38.000 -0.226 0.000 1.258 27 I HN 0.579 nan 8.210 nan 0.000 0.430 28 M N 2.753 122.345 119.600 -0.015 0.000 2.531 28 M HA 0.569 5.049 4.480 -0.000 0.000 0.286 28 M C 0.234 176.531 176.300 -0.006 0.000 1.232 28 M CA -0.617 54.696 55.300 0.022 0.000 0.877 28 M CB 1.989 34.645 32.600 0.094 0.000 1.726 28 M HN 0.698 nan 8.290 nan 0.000 0.463 29 G N 1.371 110.171 108.800 -0.001 0.000 2.432 29 G HA2 0.085 4.045 3.960 -0.000 0.000 0.219 29 G HA3 0.085 4.045 3.960 -0.000 0.000 0.219 29 G C 0.407 175.305 174.900 -0.003 0.000 1.135 29 G CA 1.130 46.221 45.100 -0.015 0.000 0.767 29 G HN 1.077 nan 8.290 nan 0.000 0.550 30 S N -2.714 112.998 115.700 0.020 0.000 2.661 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.268 30 S C 0.406 175.038 174.600 0.052 0.000 1.162 30 S CA 0.084 58.298 58.200 0.023 0.000 0.817 30 S CB 1.442 64.657 63.200 0.026 0.000 1.141 30 S HN -0.012 nan 8.310 nan 0.000 0.477 31 Q N 1.259 121.084 119.800 0.041 0.000 2.170 31 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 31 Q C 1.788 177.866 176.000 0.129 0.000 0.976 31 Q CA 2.447 58.290 55.803 0.068 0.000 0.858 31 Q CB -0.848 27.905 28.738 0.025 0.000 0.907 31 Q HN 0.705 nan 8.270 nan 0.000 0.433 32 S N 0.770 116.524 115.700 0.089 0.000 2.442 32 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 32 S C 0.841 175.500 174.600 0.098 0.000 1.007 32 S CA 1.195 59.445 58.200 0.084 0.000 0.965 32 S CB -0.188 63.044 63.200 0.054 0.000 0.773 32 S HN 0.497 nan 8.310 nan 0.000 0.504 33 D N -0.120 120.349 120.400 0.114 0.000 2.347 33 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 33 D C 1.261 177.657 176.300 0.161 0.000 0.985 33 D CA 0.057 54.123 54.000 0.109 0.000 0.879 33 D CB -0.191 40.665 40.800 0.093 0.000 0.919 33 D HN 0.548 nan 8.370 nan 0.000 0.526 34 W N 1.979 123.278 121.300 -0.002 0.000 2.363 34 W HA -0.227 4.433 4.660 -0.000 0.000 0.296 34 W C 1.778 178.289 176.519 -0.014 0.000 1.212 34 W CA 1.066 58.405 57.345 -0.010 0.000 1.260 34 W CB 0.291 29.741 29.460 -0.017 0.000 1.131 34 W HN -0.087 nan 8.180 nan 0.000 0.530 35 E N 0.232 120.372 120.200 -0.100 0.000 2.171 35 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 35 E C 1.904 178.383 176.600 -0.202 0.000 0.997 35 E CA 2.535 58.813 56.400 -0.203 0.000 0.810 35 E CB -0.506 29.173 29.700 -0.036 0.000 0.738 35 E HN 0.084 nan 8.360 nan 0.000 0.467 36 T N -0.089 114.406 114.554 -0.098 0.000 2.901 36 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 36 T C 1.499 176.174 174.700 -0.043 0.000 1.035 36 T CA 1.044 63.152 62.100 0.013 0.000 1.142 36 T CB -0.043 68.838 68.868 0.022 0.000 0.869 36 T HN 0.113 nan 8.240 nan 0.000 0.442 37 M N 2.224 121.747 119.600 -0.128 0.000 2.460 37 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 37 M C 2.193 178.253 176.300 -0.399 0.000 1.071 37 M CA 0.952 56.178 55.300 -0.123 0.000 1.096 37 M CB -1.118 31.527 32.600 0.076 0.000 1.408 37 M HN 0.370 nan 8.290 nan 0.000 0.463 38 R N -0.633 119.257 120.500 -1.016 0.000 2.193 38 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 38 R C 1.571 177.498 176.300 -0.622 0.000 1.110 38 R CA 1.239 56.539 56.100 -1.333 0.000 0.988 38 R CB -0.902 28.368 30.300 -1.716 0.000 0.871 38 R HN 0.428 nan 8.270 nan 0.000 0.458 39 H N 0.794 119.670 119.070 -0.324 0.000 2.423 39 H HA 0.082 4.638 4.556 -0.000 0.000 0.297 39 H C 2.155 177.402 175.328 -0.135 0.000 1.075 39 H CA 1.482 57.424 56.048 -0.177 0.000 1.342 39 H CB 0.077 29.758 29.762 -0.136 0.000 1.395 39 H HN 0.464 nan 8.280 nan 0.000 0.530 40 A N 1.007 123.804 122.820 -0.039 0.000 1.897 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 40 A C 2.216 179.737 177.584 -0.106 0.000 1.181 40 A CA 1.565 53.566 52.037 -0.062 0.000 0.620 40 A CB -0.378 18.599 19.000 -0.039 0.000 0.821 40 A HN 0.388 nan 8.150 nan 0.000 0.443 41 D N 0.114 120.480 120.400 -0.058 0.000 2.104 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 41 D C 1.988 178.294 176.300 0.010 0.000 0.994 41 D CA 1.967 55.989 54.000 0.036 0.000 0.830 41 D CB -0.220 40.758 40.800 0.297 0.000 0.959 41 D HN 0.317 nan 8.370 nan 0.000 0.452 42 A N 0.539 123.353 122.820 -0.010 0.000 1.908 42 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 42 A C 2.283 179.865 177.584 -0.005 0.000 1.181 42 A CA 1.291 53.334 52.037 0.011 0.000 0.627 42 A CB -0.920 18.072 19.000 -0.013 0.000 0.818 42 A HN 0.445 nan 8.150 nan 0.000 0.445 43 L N -0.159 121.034 121.223 -0.050 0.000 2.056 43 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 43 L C 2.329 179.109 176.870 -0.150 0.000 1.078 43 L CA 1.779 56.559 54.840 -0.100 0.000 0.749 43 L CB -0.958 41.011 42.059 -0.150 0.000 0.901 43 L HN 0.453 nan 8.230 nan 0.000 0.433 44 L N -0.699 120.402 121.223 -0.202 0.000 2.083 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 44 L C 2.424 179.244 176.870 -0.083 0.000 1.083 44 L CA 1.628 56.322 54.840 -0.244 0.000 0.752 44 L CB -0.860 40.850 42.059 -0.582 0.000 0.899 44 L HN 0.257 nan 8.230 nan 0.000 0.433 45 T N -1.003 113.562 114.554 0.017 0.000 2.777 45 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 45 T C 1.765 176.503 174.700 0.062 0.000 1.040 45 T CA 1.482 63.657 62.100 0.124 0.000 1.141 45 T CB -0.094 68.873 68.868 0.165 0.000 0.868 45 T HN 0.400 nan 8.240 nan 0.000 0.444 46 E N 0.749 120.972 120.200 0.038 0.000 2.110 46 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 46 E C 1.572 178.195 176.600 0.038 0.000 0.988 46 E CA 0.845 57.279 56.400 0.057 0.000 0.804 46 E CB -0.172 29.581 29.700 0.090 0.000 0.745 46 E HN 0.438 nan 8.360 nan 0.000 0.458 47 L N 0.674 121.882 121.223 -0.026 0.000 2.612 47 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 47 L C -0.096 176.766 176.870 -0.013 0.000 1.140 47 L CA 0.188 55.004 54.840 -0.041 0.000 0.896 47 L CB -0.178 41.801 42.059 -0.134 0.000 1.065 47 L HN 0.142 nan 8.230 nan 0.000 0.447 48 E N 0.660 120.869 120.200 0.015 0.000 2.320 48 E HA -0.213 4.137 4.350 -0.000 0.000 0.234 48 E C -0.272 176.343 176.600 0.024 0.000 1.183 48 E CA 0.251 56.668 56.400 0.028 0.000 0.713 48 E CB -1.310 28.402 29.700 0.020 0.000 1.226 48 E HN 0.451 nan 8.360 nan 0.000 0.382 49 I N 0.899 121.493 120.570 0.039 0.000 2.330 49 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 49 I C -2.150 174.066 176.117 0.164 0.000 1.025 49 I CA -2.282 59.044 61.300 0.044 0.000 1.197 49 I CB 0.954 38.944 38.000 -0.017 0.000 1.358 49 I HN -0.189 nan 8.210 nan 0.000 0.467 50 P HA 0.041 nan 4.420 nan 0.000 0.264 50 P C -0.941 176.468 177.300 0.181 0.000 1.193 50 P CA 0.596 63.761 63.100 0.108 0.000 0.763 50 P CB 0.309 32.030 31.700 0.035 0.000 0.810 51 H N 0.768 119.851 119.070 0.020 0.000 2.981 51 H HA 0.491 5.047 4.556 -0.000 0.000 0.327 51 H C -1.273 174.081 175.328 0.043 0.000 1.342 51 H CA -1.057 55.013 56.048 0.036 0.000 1.123 51 H CB 1.430 31.217 29.762 0.041 0.000 1.851 51 H HN 0.443 nan 8.280 nan 0.000 0.531 52 E N 0.880 121.134 120.200 0.090 0.000 2.256 52 E HA 0.584 4.934 4.350 -0.000 0.000 0.267 52 E C -1.171 175.505 176.600 0.126 0.000 0.892 52 E CA -1.188 55.233 56.400 0.034 0.000 0.775 52 E CB 2.456 32.201 29.700 0.075 0.000 1.207 52 E HN 0.509 nan 8.360 nan 0.000 0.420 53 T N 2.882 117.472 114.554 0.060 0.000 2.847 53 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 53 T C -0.510 174.168 174.700 -0.036 0.000 0.998 53 T CA -0.559 61.587 62.100 0.077 0.000 0.967 53 T CB 0.331 69.273 68.868 0.123 0.000 0.954 53 T HN 0.372 nan 8.240 nan 0.000 0.441 54 L N 2.457 123.647 121.223 -0.056 0.000 2.341 54 L HA 0.683 5.023 4.340 -0.000 0.000 0.254 54 L C -0.801 175.993 176.870 -0.127 0.000 1.040 54 L CA -1.317 53.451 54.840 -0.120 0.000 0.837 54 L CB 2.134 44.096 42.059 -0.161 0.000 1.425 54 L HN 0.484 nan 8.230 nan 0.000 0.414 55 I N 1.609 122.102 120.570 -0.129 0.000 2.354 55 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 55 I C -1.012 175.030 176.117 -0.125 0.000 0.989 55 I CA -0.658 60.581 61.300 -0.102 0.000 1.188 55 I CB 1.794 39.745 38.000 -0.081 0.000 1.342 55 I HN 0.140 nan 8.210 nan 0.000 0.457 56 V N 5.037 124.875 119.914 -0.126 0.000 2.567 56 V HA 0.223 4.343 4.120 -0.000 0.000 0.298 56 V C -0.234 175.811 176.094 -0.081 0.000 1.047 56 V CA -0.537 61.685 62.300 -0.130 0.000 0.880 56 V CB 1.880 33.572 31.823 -0.218 0.000 1.009 56 V HN 0.746 nan 8.190 nan 0.000 0.429 57 S N 3.406 119.072 115.700 -0.057 0.000 2.438 57 S HA 0.605 5.075 4.470 -0.000 0.000 0.293 57 S C 1.231 175.799 174.600 -0.053 0.000 1.141 57 S CA 0.185 58.355 58.200 -0.049 0.000 1.080 57 S CB 1.593 64.783 63.200 -0.017 0.000 0.978 57 S HN 1.017 nan 8.310 nan 0.000 0.479 58 A N 4.128 126.871 122.820 -0.127 0.000 1.969 58 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 58 A C 1.523 179.057 177.584 -0.084 0.000 1.169 58 A CA 1.541 53.502 52.037 -0.126 0.000 0.635 58 A CB -0.789 18.067 19.000 -0.240 0.000 0.810 58 A HN 1.013 nan 8.150 nan 0.000 0.445 59 H N -1.940 117.163 119.070 0.055 0.000 2.486 59 H HA 0.179 4.735 4.556 -0.000 0.000 0.287 59 H C 2.211 177.559 175.328 0.033 0.000 1.010 59 H CA 0.606 56.680 56.048 0.045 0.000 1.324 59 H CB 0.259 30.025 29.762 0.007 0.000 1.446 59 H HN 0.336 nan 8.280 nan 0.000 0.537 60 R N 0.316 120.887 120.500 0.118 0.000 2.206 60 R HA 0.052 4.392 4.340 -0.000 0.000 0.198 60 R C 0.377 176.702 176.300 0.042 0.000 0.986 60 R CA 1.270 57.411 56.100 0.069 0.000 1.029 60 R CB 0.672 31.000 30.300 0.046 0.000 0.966 60 R HN 0.184 nan 8.270 nan 0.000 0.487 61 T N -1.596 112.976 114.554 0.029 0.000 3.585 61 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 61 T C -2.104 172.604 174.700 0.012 0.000 1.382 61 T CA -1.522 60.584 62.100 0.010 0.000 1.584 61 T CB 1.280 70.139 68.868 -0.014 0.000 0.892 61 T HN -0.125 nan 8.240 nan 0.000 0.671 62 P HA -0.080 nan 4.420 nan 0.000 0.216 62 P C 0.747 178.041 177.300 -0.010 0.000 1.150 62 P CA 1.081 64.224 63.100 0.072 0.000 0.837 62 P CB 0.313 32.093 31.700 0.133 0.000 0.786 63 D N -0.479 119.902 120.400 -0.031 0.000 2.183 63 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 63 D C 2.223 178.446 176.300 -0.128 0.000 0.969 63 D CA 0.646 54.589 54.000 -0.095 0.000 0.842 63 D CB -0.343 40.426 40.800 -0.052 0.000 0.957 63 D HN 0.207 nan 8.370 nan 0.000 0.484 64 R N 0.787 121.242 120.500 -0.075 0.000 2.075 64 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 64 R C 2.416 178.679 176.300 -0.063 0.000 1.126 64 R CA 0.574 56.639 56.100 -0.058 0.000 0.963 64 R CB -0.369 29.907 30.300 -0.040 0.000 0.858 64 R HN 0.171 nan 8.270 nan 0.000 0.435 65 L N 0.406 121.581 121.223 -0.079 0.000 2.017 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 65 L C 2.431 179.163 176.870 -0.230 0.000 1.073 65 L CA 1.672 56.482 54.840 -0.050 0.000 0.745 65 L CB -0.466 41.616 42.059 0.038 0.000 0.894 65 L HN 0.304 nan 8.230 nan 0.000 0.432 66 A N -0.203 122.234 122.820 -0.638 0.000 1.892 66 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 66 A C 1.923 179.068 177.584 -0.732 0.000 1.188 66 A CA 2.325 53.523 52.037 -1.398 0.000 0.631 66 A CB -0.973 17.209 19.000 -1.362 0.000 0.822 66 A HN 0.638 nan 8.150 nan 0.000 0.447 67 D N -2.329 117.844 120.400 -0.379 0.000 2.117 67 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 67 D C 1.763 177.990 176.300 -0.123 0.000 0.982 67 D CA 1.485 55.358 54.000 -0.212 0.000 0.828 67 D CB -0.282 40.445 40.800 -0.122 0.000 0.967 67 D HN 0.507 nan 8.370 nan 0.000 0.464 68 Y N 0.728 120.933 120.300 -0.158 0.000 2.097 68 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 68 Y C 2.203 178.070 175.900 -0.055 0.000 1.152 68 Y CA 2.196 60.245 58.100 -0.084 0.000 1.136 68 Y CB -0.643 37.783 38.460 -0.056 0.000 0.975 68 Y HN 0.052 nan 8.280 nan 0.000 0.498 69 A N 0.394 123.251 122.820 0.061 0.000 1.898 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 69 A C 2.377 179.959 177.584 -0.004 0.000 1.181 69 A CA 1.702 53.785 52.037 0.077 0.000 0.620 69 A CB -0.813 18.349 19.000 0.270 0.000 0.819 69 A HN 0.536 nan 8.150 nan 0.000 0.442 70 R N -0.247 120.209 120.500 -0.073 0.000 2.096 70 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 70 R C 1.938 178.196 176.300 -0.070 0.000 1.127 70 R CA 2.018 58.089 56.100 -0.049 0.000 0.968 70 R CB -0.348 29.875 30.300 -0.128 0.000 0.861 70 R HN 0.635 nan 8.270 nan 0.000 0.440 71 T N -3.160 111.317 114.554 -0.129 0.000 3.086 71 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 71 T C 1.677 176.272 174.700 -0.174 0.000 1.074 71 T CA 0.358 62.379 62.100 -0.131 0.000 0.988 71 T CB 0.548 69.338 68.868 -0.131 0.000 0.988 71 T HN 0.246 nan 8.240 nan 0.000 0.530 72 A N 2.122 124.802 122.820 -0.233 0.000 1.873 72 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 72 A C 2.794 180.301 177.584 -0.127 0.000 1.193 72 A CA 2.075 53.955 52.037 -0.261 0.000 0.629 72 A CB -1.518 17.334 19.000 -0.245 0.000 0.826 72 A HN 0.779 nan 8.150 nan 0.000 0.447 73 A N 0.638 123.415 122.820 -0.072 0.000 1.877 73 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 73 A C 1.963 179.527 177.584 -0.033 0.000 1.186 73 A CA 1.829 53.845 52.037 -0.035 0.000 0.620 73 A CB -0.788 18.202 19.000 -0.016 0.000 0.822 73 A HN 0.795 nan 8.150 nan 0.000 0.443 74 E N -0.279 119.896 120.200 -0.042 0.000 2.204 74 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 74 E C 1.751 178.328 176.600 -0.039 0.000 0.990 74 E CA 0.989 57.369 56.400 -0.034 0.000 0.821 74 E CB -0.308 29.371 29.700 -0.035 0.000 0.750 74 E HN 0.582 nan 8.360 nan 0.000 0.477 75 R N 0.088 120.552 120.500 -0.060 0.000 2.313 75 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 75 R C 1.035 177.313 176.300 -0.037 0.000 0.958 75 R CA 0.532 56.597 56.100 -0.058 0.000 1.047 75 R CB 0.326 30.569 30.300 -0.095 0.000 0.955 75 R HN 0.461 nan 8.270 nan 0.000 0.481 76 G N 0.616 109.401 108.800 -0.025 0.000 2.176 76 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 76 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 76 G C 0.163 175.068 174.900 0.009 0.000 0.986 76 G CA -0.453 44.646 45.100 -0.003 0.000 0.643 76 G HN 0.140 nan 8.290 nan 0.000 0.522 77 L N 0.278 121.496 121.223 -0.008 0.000 2.461 77 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 77 L C 1.354 178.245 176.870 0.035 0.000 1.197 77 L CA 0.054 54.901 54.840 0.013 0.000 0.836 77 L CB 0.625 42.675 42.059 -0.015 0.000 1.105 77 L HN 0.133 nan 8.230 nan 0.000 0.477 78 N N 0.237 118.976 118.700 0.065 0.000 2.397 78 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 78 N C -0.876 174.681 175.510 0.080 0.000 1.099 78 N CA 0.213 53.319 53.050 0.092 0.000 0.876 78 N CB 0.968 39.557 38.487 0.171 0.000 1.143 78 N HN 0.253 nan 8.380 nan 0.000 0.468 79 V N 1.148 121.108 119.914 0.076 0.000 2.888 79 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 79 V C -1.021 175.122 176.094 0.082 0.000 1.114 79 V CA -0.816 61.526 62.300 0.070 0.000 0.940 79 V CB 2.790 34.650 31.823 0.062 0.000 1.021 79 V HN -0.056 nan 8.190 nan 0.000 0.426 80 I N 4.347 124.970 120.570 0.088 0.000 2.436 80 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 80 I C -0.873 175.299 176.117 0.092 0.000 1.010 80 I CA -0.461 60.912 61.300 0.121 0.000 1.098 80 I CB 2.010 40.107 38.000 0.163 0.000 1.266 80 I HN 0.419 nan 8.210 nan 0.000 0.434 81 I N 5.720 126.342 120.570 0.087 0.000 2.355 81 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 81 I C 0.002 176.157 176.117 0.064 0.000 0.999 81 I CA -0.340 60.996 61.300 0.059 0.000 1.163 81 I CB 1.627 39.650 38.000 0.038 0.000 1.316 81 I HN 0.595 nan 8.210 nan 0.000 0.454 82 A N 4.897 127.750 122.820 0.055 0.000 2.343 82 A HA 0.862 5.182 4.320 -0.000 0.000 0.316 82 A C -0.173 177.435 177.584 0.039 0.000 1.104 82 A CA -0.523 51.542 52.037 0.048 0.000 0.768 82 A CB 1.415 20.448 19.000 0.055 0.000 1.213 82 A HN 0.779 nan 8.150 nan 0.000 0.456 83 G N 0.225 109.048 108.800 0.037 0.000 2.495 83 G HA2 0.833 4.793 3.960 -0.000 0.000 0.318 83 G HA3 0.833 4.793 3.960 -0.000 0.000 0.318 83 G C -0.558 174.359 174.900 0.029 0.000 1.257 83 G CA 0.040 45.162 45.100 0.036 0.000 0.962 83 G HN 1.824 nan 8.290 nan 0.000 0.483 84 A N 0.344 123.180 122.820 0.026 0.000 2.608 84 A HA 0.951 5.271 4.320 -0.000 0.000 0.292 84 A C -0.215 177.381 177.584 0.021 0.000 1.066 84 A CA -0.061 51.986 52.037 0.018 0.000 0.676 84 A CB 1.431 20.433 19.000 0.003 0.000 1.277 84 A HN 1.829 nan 8.150 nan 0.000 0.413 85 G N -1.084 107.727 108.800 0.018 0.000 2.630 85 G HA2 0.812 4.772 3.960 -0.000 0.000 0.296 85 G HA3 0.812 4.772 3.960 -0.000 0.000 0.296 85 G C 0.629 175.537 174.900 0.015 0.000 1.285 85 G CA 0.291 45.402 45.100 0.019 0.000 0.958 85 G HN 2.465 nan 8.290 nan 0.000 0.479 86 G N -0.022 108.788 108.800 0.016 0.000 2.536 86 G HA2 0.213 4.173 3.960 -0.000 0.000 0.280 86 G HA3 0.213 4.173 3.960 -0.000 0.000 0.280 86 G C 0.900 175.806 174.900 0.011 0.000 1.152 86 G CA 0.623 45.729 45.100 0.010 0.000 0.970 86 G HN 2.139 nan 8.290 nan 0.000 0.549 87 A N 0.828 123.635 122.820 -0.022 0.000 2.990 87 A HA 0.711 5.031 4.320 -0.000 0.000 0.282 87 A C 0.882 178.377 177.584 -0.149 0.000 1.688 87 A CA 1.419 53.423 52.037 -0.056 0.000 1.391 87 A CB -0.885 18.025 19.000 -0.151 0.000 1.112 87 A HN 2.335 nan 8.150 nan 0.000 0.588 88 A N 1.775 124.613 122.820 0.031 0.000 2.457 88 A HA 0.405 4.725 4.320 -0.000 0.000 0.298 88 A C 0.539 178.256 177.584 0.222 0.000 1.288 88 A CA -0.126 51.945 52.037 0.056 0.000 0.956 88 A CB -0.591 18.445 19.000 0.060 0.000 1.135 88 A HN 0.906 nan 8.150 nan 0.000 0.535 89 H N 2.188 121.260 119.070 0.002 0.000 2.740 89 H HA 0.027 4.583 4.556 -0.000 0.000 0.265 89 H C 1.639 176.942 175.328 -0.043 0.000 0.978 89 H CA 0.010 56.050 56.048 -0.014 0.000 1.198 89 H CB 0.410 30.179 29.762 0.013 0.000 1.467 89 H HN 0.634 nan 8.280 nan 0.000 0.511 90 L N 2.633 123.880 121.223 0.040 0.000 1.990 90 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 90 L C -0.975 175.937 176.870 0.070 0.000 1.072 90 L CA 1.953 56.812 54.840 0.031 0.000 0.755 90 L CB -0.851 41.203 42.059 -0.008 0.000 0.889 90 L HN 0.081 nan 8.230 nan 0.000 0.432 91 P HA -0.088 nan 4.420 nan 0.000 0.215 91 P C 1.630 178.967 177.300 0.062 0.000 1.157 91 P CA 1.823 64.962 63.100 0.065 0.000 0.863 91 P CB -0.415 31.316 31.700 0.052 0.000 0.787 92 G N -0.670 108.159 108.800 0.048 0.000 2.418 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 92 G C 1.409 176.304 174.900 -0.009 0.000 1.158 92 G CA 0.897 46.004 45.100 0.011 0.000 0.771 92 G HN 0.100 nan 8.290 nan 0.000 0.545 93 M N 0.151 119.765 119.600 0.022 0.000 2.254 93 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 93 M C 2.630 179.029 176.300 0.166 0.000 1.066 93 M CA 0.244 55.546 55.300 0.004 0.000 1.123 93 M CB -1.421 31.240 32.600 0.102 0.000 1.388 93 M HN 0.387 nan 8.290 nan 0.000 0.425 94 C N 0.782 120.209 119.300 0.211 0.000 2.432 94 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 94 C C 2.939 178.054 174.990 0.208 0.000 1.249 94 C CA 1.398 60.582 59.018 0.277 0.000 1.725 94 C CB -1.087 26.777 27.740 0.206 0.000 2.028 94 C HN 0.590 nan 8.230 nan 0.000 0.477 95 A N 0.107 122.992 122.820 0.107 0.000 2.019 95 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 95 A C 2.388 179.982 177.584 0.018 0.000 1.164 95 A CA 2.003 54.075 52.037 0.060 0.000 0.644 95 A CB -0.922 18.094 19.000 0.026 0.000 0.805 95 A HN 0.859 nan 8.150 nan 0.000 0.449 96 A N -2.000 120.786 122.820 -0.057 0.000 2.015 96 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 96 A C 1.836 179.310 177.584 -0.184 0.000 1.163 96 A CA 1.069 52.980 52.037 -0.211 0.000 0.646 96 A CB -0.485 18.242 19.000 -0.455 0.000 0.806 96 A HN 0.773 nan 8.150 nan 0.000 0.448 97 W N -0.875 120.436 121.300 0.018 0.000 3.107 97 W HA 0.257 4.917 4.660 -0.000 0.000 0.293 97 W C 0.626 177.150 176.519 0.008 0.000 1.239 97 W CA 0.514 57.868 57.345 0.015 0.000 1.653 97 W CB -0.144 29.331 29.460 0.025 0.000 1.068 97 W HN 0.207 nan 8.180 nan 0.000 0.615 98 T N 0.277 114.955 114.554 0.208 0.000 2.908 98 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 98 T C 0.886 175.628 174.700 0.071 0.000 1.034 98 T CA -0.409 61.763 62.100 0.120 0.000 1.010 98 T CB 1.629 70.557 68.868 0.100 0.000 1.068 98 T HN -0.259 nan 8.240 nan 0.000 0.481 99 R N 2.354 122.881 120.500 0.047 0.000 2.312 99 R HA 0.320 4.660 4.340 -0.000 0.000 0.205 99 R C 0.517 176.830 176.300 0.021 0.000 0.904 99 R CA -0.027 56.089 56.100 0.027 0.000 1.052 99 R CB -0.722 29.589 30.300 0.017 0.000 1.014 99 R HN 0.528 nan 8.270 nan 0.000 0.503 100 L N 3.426 124.666 121.223 0.028 0.000 2.464 100 L HA 0.192 4.532 4.340 -0.000 0.000 0.264 100 L C -1.716 175.173 176.870 0.031 0.000 1.199 100 L CA -1.734 53.122 54.840 0.027 0.000 0.818 100 L CB 0.090 42.169 42.059 0.033 0.000 1.102 100 L HN -0.161 nan 8.230 nan 0.000 0.473 101 P HA 0.110 nan 4.420 nan 0.000 0.276 101 P C -0.969 176.355 177.300 0.041 0.000 1.235 101 P CA -0.114 63.002 63.100 0.027 0.000 0.772 101 P CB 1.213 32.925 31.700 0.020 0.000 0.871 102 V N 5.084 125.022 119.914 0.041 0.000 2.448 102 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 102 V C 0.435 176.553 176.094 0.040 0.000 1.025 102 V CA -0.667 61.664 62.300 0.052 0.000 0.859 102 V CB 1.531 33.391 31.823 0.063 0.000 0.988 102 V HN 0.380 nan 8.190 nan 0.000 0.431 103 L N 4.224 125.471 121.223 0.040 0.000 2.317 103 L HA 0.821 5.161 4.340 -0.000 0.000 0.281 103 L C 0.622 177.510 176.870 0.032 0.000 1.024 103 L CA -0.391 54.465 54.840 0.028 0.000 0.810 103 L CB 1.755 43.826 42.059 0.019 0.000 1.240 103 L HN 0.741 nan 8.230 nan 0.000 0.427 104 G N 1.983 110.798 108.800 0.026 0.000 2.415 104 G HA2 0.594 4.554 3.960 -0.000 0.000 0.327 104 G HA3 0.594 4.554 3.960 -0.000 0.000 0.327 104 G C -1.089 173.824 174.900 0.021 0.000 1.182 104 G CA -0.362 44.755 45.100 0.028 0.000 0.924 104 G HN 0.288 nan 8.290 nan 0.000 0.470 105 V N 3.795 123.722 119.914 0.023 0.000 2.350 105 V HA 0.328 4.448 4.120 -0.000 0.000 0.285 105 V C -2.230 173.876 176.094 0.019 0.000 1.014 105 V CA -1.651 60.659 62.300 0.017 0.000 0.831 105 V CB 2.075 33.907 31.823 0.015 0.000 1.000 105 V HN 0.580 nan 8.190 nan 0.000 0.433 106 P HA 0.213 nan 4.420 nan 0.000 0.281 106 P C -0.362 176.947 177.300 0.015 0.000 1.286 106 P CA -0.045 63.066 63.100 0.018 0.000 0.772 106 P CB 0.816 32.525 31.700 0.016 0.000 0.862 107 V N 3.897 123.822 119.914 0.019 0.000 2.583 107 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 107 V C 0.983 177.085 176.094 0.015 0.000 1.051 107 V CA -0.399 61.912 62.300 0.018 0.000 1.010 107 V CB 0.538 32.375 31.823 0.025 0.000 0.988 107 V HN 0.549 nan 8.190 nan 0.000 0.478 108 E N 3.065 123.272 120.200 0.011 0.000 2.415 108 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 108 E C 0.125 176.733 176.600 0.012 0.000 0.995 108 E CA -0.203 56.202 56.400 0.009 0.000 0.915 108 E CB 0.596 30.298 29.700 0.004 0.000 0.951 108 E HN 0.871 nan 8.360 nan 0.000 0.449 109 S N 3.656 119.363 115.700 0.011 0.000 2.651 109 S HA 0.272 4.742 4.470 -0.000 0.000 0.291 109 S C 0.900 175.506 174.600 0.010 0.000 1.141 109 S CA -0.876 57.331 58.200 0.012 0.000 1.027 109 S CB 2.054 65.261 63.200 0.012 0.000 1.043 109 S HN 0.746 nan 8.310 nan 0.000 0.530 110 R N 0.759 121.265 120.500 0.010 0.000 2.070 110 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 110 R C 2.137 178.442 176.300 0.007 0.000 1.138 110 R CA 1.748 57.853 56.100 0.008 0.000 0.936 110 R CB -1.012 29.293 30.300 0.009 0.000 0.839 110 R HN 0.829 nan 8.270 nan 0.000 0.429 111 A N 0.759 123.583 122.820 0.007 0.000 1.855 111 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 111 A C 1.991 179.578 177.584 0.006 0.000 1.195 111 A CA 0.787 52.828 52.037 0.006 0.000 0.610 111 A CB -0.268 18.735 19.000 0.005 0.000 0.837 111 A HN 0.352 nan 8.150 nan 0.000 0.444 112 L N -0.598 120.629 121.223 0.007 0.000 2.627 112 L HA 0.062 4.402 4.340 -0.000 0.000 0.232 112 L C 0.012 176.886 176.870 0.007 0.000 1.150 112 L CA -0.112 54.733 54.840 0.007 0.000 0.917 112 L CB -0.118 41.946 42.059 0.009 0.000 1.104 112 L HN 0.240 nan 8.230 nan 0.000 0.445 113 K N 0.502 120.906 120.400 0.007 0.000 3.016 113 K HA -0.254 4.066 4.320 -0.000 0.000 0.262 113 K C 1.096 177.699 176.600 0.006 0.000 1.043 113 K CA 0.798 57.089 56.287 0.005 0.000 0.761 113 K CB -2.281 30.221 32.500 0.003 0.000 1.230 113 K HN 0.675 nan 8.250 nan 0.000 0.485 114 G N -0.711 108.094 108.800 0.009 0.000 2.176 114 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 114 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 114 G C 0.880 175.788 174.900 0.013 0.000 0.979 114 G CA 0.453 45.559 45.100 0.011 0.000 0.641 114 G HN 0.207 nan 8.290 nan 0.000 0.530 115 M N 1.382 120.989 119.600 0.012 0.000 2.229 115 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 115 M C 2.327 178.638 176.300 0.019 0.000 1.063 115 M CA 2.255 57.563 55.300 0.013 0.000 1.114 115 M CB -0.901 31.705 32.600 0.011 0.000 1.387 115 M HN 0.544 nan 8.290 nan 0.000 0.420 116 D N -0.823 119.589 120.400 0.021 0.000 2.149 116 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 116 D C 1.747 178.069 176.300 0.037 0.000 0.972 116 D CA 1.320 55.337 54.000 0.028 0.000 0.835 116 D CB -0.781 40.034 40.800 0.025 0.000 0.966 116 D HN 0.179 nan 8.370 nan 0.000 0.476 117 S N 0.414 116.132 115.700 0.031 0.000 2.356 117 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 117 S C 1.820 176.442 174.600 0.037 0.000 1.032 117 S CA 0.833 59.054 58.200 0.035 0.000 1.005 117 S CB -0.477 62.738 63.200 0.026 0.000 0.867 117 S HN 0.252 nan 8.310 nan 0.000 0.449 118 L N 2.086 123.325 121.223 0.027 0.000 1.994 118 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 118 L C 1.998 178.884 176.870 0.028 0.000 1.071 118 L CA 1.703 56.557 54.840 0.024 0.000 0.745 118 L CB -0.735 41.334 42.059 0.016 0.000 0.892 118 L HN 0.278 nan 8.230 nan 0.000 0.431 119 L N -1.085 120.156 121.223 0.029 0.000 2.131 119 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 119 L C 2.387 179.280 176.870 0.040 0.000 1.092 119 L CA 1.202 56.060 54.840 0.029 0.000 0.759 119 L CB -0.700 41.374 42.059 0.026 0.000 0.903 119 L HN 0.250 nan 8.230 nan 0.000 0.435 120 S N -0.211 115.525 115.700 0.060 0.000 2.447 120 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 120 S C 1.860 176.510 174.600 0.083 0.000 1.006 120 S CA 0.981 59.239 58.200 0.096 0.000 0.957 120 S CB -0.003 63.288 63.200 0.152 0.000 0.773 120 S HN 0.328 nan 8.310 nan 0.000 0.507 121 I N -0.562 120.043 120.570 0.060 0.000 2.729 121 I HA 0.067 4.237 4.170 -0.000 0.000 0.256 121 I C 2.142 178.275 176.117 0.027 0.000 1.115 121 I CA 0.393 61.721 61.300 0.047 0.000 1.446 121 I CB -0.162 37.864 38.000 0.043 0.000 1.176 121 I HN 0.114 nan 8.210 nan 0.000 0.446 122 V N 0.807 120.734 119.914 0.022 0.000 2.719 122 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 122 V C 1.597 177.696 176.094 0.008 0.000 1.065 122 V CA 1.348 63.656 62.300 0.013 0.000 1.086 122 V CB -0.310 31.520 31.823 0.012 0.000 0.700 122 V HN 0.384 nan 8.190 nan 0.000 0.467 123 Q N 0.500 120.305 119.800 0.008 0.000 2.292 123 Q HA 0.168 4.508 4.340 -0.000 0.000 0.235 123 Q C 0.107 176.103 176.000 -0.007 0.000 0.910 123 Q CA 0.081 55.885 55.803 0.001 0.000 0.952 123 Q CB -0.217 28.523 28.738 0.004 0.000 1.089 123 Q HN 0.477 nan 8.270 nan 0.000 0.431 124 M N 2.545 122.140 119.600 -0.009 0.000 2.238 124 M HA 0.149 4.629 4.480 -0.000 0.000 0.350 124 M C -1.686 174.602 176.300 -0.021 0.000 1.321 124 M CA -1.371 53.918 55.300 -0.020 0.000 1.097 124 M CB -0.264 32.325 32.600 -0.018 0.000 1.713 124 M HN 0.006 nan 8.290 nan 0.000 0.455 125 P HA 0.221 nan 4.420 nan 0.000 0.274 125 P C 0.061 177.346 177.300 -0.025 0.000 1.246 125 P CA -0.413 62.672 63.100 -0.025 0.000 0.795 125 P CB 0.313 31.995 31.700 -0.030 0.000 1.006 126 G N -0.649 108.138 108.800 -0.021 0.000 2.265 126 G HA2 0.309 4.269 3.960 -0.000 0.000 0.240 126 G HA3 0.309 4.269 3.960 -0.000 0.000 0.240 126 G C 0.920 175.806 174.900 -0.024 0.000 1.270 126 G CA 0.386 45.474 45.100 -0.019 0.000 0.901 126 G HN 0.902 nan 8.290 nan 0.000 0.507 127 G N 0.146 108.932 108.800 -0.023 0.000 2.617 127 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.197 127 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.197 127 G C 0.005 174.887 174.900 -0.030 0.000 1.017 127 G CA 0.145 45.229 45.100 -0.026 0.000 0.713 127 G HN 1.533 nan 8.290 nan 0.000 0.481 128 V N 2.904 122.799 119.914 -0.032 0.000 2.439 128 V HA 0.503 4.623 4.120 -0.000 0.000 0.277 128 V C -2.448 173.633 176.094 -0.022 0.000 1.008 128 V CA -1.269 61.011 62.300 -0.033 0.000 0.846 128 V CB 1.798 33.588 31.823 -0.055 0.000 1.031 128 V HN 0.205 nan 8.190 nan 0.000 0.441 129 P HA 0.538 nan 4.420 nan 0.000 0.281 129 P C -0.960 176.342 177.300 0.003 0.000 1.249 129 P CA -0.461 62.636 63.100 -0.005 0.000 0.810 129 P CB 1.573 33.271 31.700 -0.003 0.000 1.008 130 V N 1.657 121.575 119.914 0.006 0.000 2.532 130 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 130 V C 0.398 176.500 176.094 0.012 0.000 1.036 130 V CA -0.672 61.636 62.300 0.014 0.000 0.876 130 V CB 1.756 33.589 31.823 0.018 0.000 1.012 130 V HN 0.755 nan 8.190 nan 0.000 0.432 131 G N 2.949 111.757 108.800 0.013 0.000 2.372 131 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 131 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 131 G C 0.114 175.021 174.900 0.011 0.000 1.153 131 G CA 0.068 45.174 45.100 0.010 0.000 0.985 131 G HN 0.576 nan 8.290 nan 0.000 0.429 132 T N 3.871 118.430 114.554 0.009 0.000 2.837 132 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 132 T C 0.280 174.983 174.700 0.006 0.000 0.984 132 T CA -0.550 61.556 62.100 0.010 0.000 1.049 132 T CB 1.539 70.413 68.868 0.011 0.000 0.947 132 T HN 0.099 nan 8.240 nan 0.000 0.472 133 L N 1.409 122.635 121.223 0.004 0.000 2.347 133 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 133 L C 0.951 177.820 176.870 -0.002 0.000 1.019 133 L CA -1.141 53.698 54.840 -0.001 0.000 0.806 133 L CB 0.487 42.542 42.059 -0.006 0.000 1.339 133 L HN 0.762 nan 8.230 nan 0.000 0.463 134 A N 0.315 123.131 122.820 -0.007 0.000 2.448 134 A HA 0.287 4.607 4.320 -0.000 0.000 0.239 134 A C 0.260 177.838 177.584 -0.010 0.000 1.080 134 A CA -0.196 51.836 52.037 -0.009 0.000 0.779 134 A CB -0.292 18.700 19.000 -0.014 0.000 1.026 134 A HN 0.545 nan 8.150 nan 0.000 0.499 135 I N 1.620 122.185 120.570 -0.008 0.000 2.618 135 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 135 I C 1.285 177.391 176.117 -0.018 0.000 1.146 135 I CA 1.632 62.927 61.300 -0.007 0.000 1.425 135 I CB -0.394 37.604 38.000 -0.004 0.000 1.383 135 I HN 1.169 nan 8.210 nan 0.000 0.562 136 G N 4.234 113.024 108.800 -0.016 0.000 2.584 136 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.229 136 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.229 136 G C 0.693 175.560 174.900 -0.054 0.000 1.320 136 G CA 0.036 45.118 45.100 -0.029 0.000 0.891 136 G HN 0.894 nan 8.290 nan 0.000 0.573 137 A N -0.944 121.811 122.820 -0.108 0.000 1.917 137 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 137 A C 2.815 180.261 177.584 -0.229 0.000 1.182 137 A CA 3.389 55.271 52.037 -0.258 0.000 0.633 137 A CB -0.929 17.735 19.000 -0.559 0.000 0.819 137 A HN 1.614 nan 8.150 nan 0.000 0.448 138 S N -0.652 114.957 115.700 -0.153 0.000 2.368 138 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 138 S C 2.055 176.618 174.600 -0.060 0.000 1.030 138 S CA 1.158 59.300 58.200 -0.096 0.000 0.999 138 S CB -0.639 62.523 63.200 -0.062 0.000 0.844 138 S HN 0.803 nan 8.310 nan 0.000 0.459 139 G N 1.148 109.919 108.800 -0.048 0.000 2.408 139 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 139 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 139 G C 1.545 176.430 174.900 -0.025 0.000 1.150 139 G CA 0.862 45.945 45.100 -0.028 0.000 0.776 139 G HN 0.568 nan 8.290 nan 0.000 0.542 140 A N 0.792 123.597 122.820 -0.025 0.000 1.877 140 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 140 A C 2.205 179.778 177.584 -0.018 0.000 1.186 140 A CA 2.119 54.151 52.037 -0.008 0.000 0.620 140 A CB -0.435 18.578 19.000 0.023 0.000 0.822 140 A HN 0.401 nan 8.150 nan 0.000 0.443 141 K N -0.503 119.882 120.400 -0.025 0.000 2.057 141 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 141 K C 1.566 178.127 176.600 -0.064 0.000 1.049 141 K CA 1.651 57.918 56.287 -0.033 0.000 0.931 141 K CB -0.199 32.287 32.500 -0.023 0.000 0.714 141 K HN 0.388 nan 8.250 nan 0.000 0.440 142 N N 0.566 119.237 118.700 -0.048 0.000 2.331 142 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 142 N C 1.481 176.959 175.510 -0.054 0.000 1.019 142 N CA 1.069 54.090 53.050 -0.050 0.000 0.881 142 N CB -0.175 38.297 38.487 -0.025 0.000 0.972 142 N HN 0.312 nan 8.380 nan 0.000 0.435 143 A N 0.824 123.618 122.820 -0.043 0.000 1.898 143 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 143 A C 2.332 179.881 177.584 -0.058 0.000 1.181 143 A CA 1.730 53.746 52.037 -0.035 0.000 0.620 143 A CB -0.689 18.300 19.000 -0.018 0.000 0.819 143 A HN 0.286 nan 8.150 nan 0.000 0.442 144 A N -0.308 122.460 122.820 -0.086 0.000 1.898 144 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 144 A C 2.164 179.652 177.584 -0.161 0.000 1.181 144 A CA 1.416 53.377 52.037 -0.128 0.000 0.620 144 A CB -0.574 18.333 19.000 -0.155 0.000 0.819 144 A HN 0.454 nan 8.150 nan 0.000 0.442 145 L N -1.086 120.025 121.223 -0.186 0.000 2.093 145 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 145 L C 2.531 179.322 176.870 -0.131 0.000 1.085 145 L CA 0.976 55.679 54.840 -0.228 0.000 0.755 145 L CB -0.408 41.500 42.059 -0.253 0.000 0.904 145 L HN 0.450 nan 8.230 nan 0.000 0.435 146 L N 0.044 121.217 121.223 -0.082 0.000 2.056 146 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 146 L C 2.622 179.473 176.870 -0.032 0.000 1.078 146 L CA 1.993 56.807 54.840 -0.043 0.000 0.749 146 L CB -0.775 41.269 42.059 -0.025 0.000 0.901 146 L HN 0.140 nan 8.230 nan 0.000 0.433 147 A N -0.475 122.321 122.820 -0.039 0.000 1.902 147 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 147 A C 2.453 180.023 177.584 -0.024 0.000 1.181 147 A CA 1.884 53.909 52.037 -0.020 0.000 0.623 147 A CB -1.158 17.825 19.000 -0.029 0.000 0.818 147 A HN 0.564 nan 8.150 nan 0.000 0.443 148 A N 0.333 123.111 122.820 -0.070 0.000 1.902 148 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 148 A C 2.503 180.063 177.584 -0.040 0.000 1.181 148 A CA 2.351 54.340 52.037 -0.079 0.000 0.623 148 A CB -0.984 17.927 19.000 -0.150 0.000 0.818 148 A HN 1.040 nan 8.150 nan 0.000 0.443 149 S N -0.205 115.476 115.700 -0.032 0.000 2.423 149 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 149 S C 1.829 176.454 174.600 0.041 0.000 1.014 149 S CA 1.293 59.493 58.200 0.000 0.000 0.965 149 S CB -0.645 62.553 63.200 -0.004 0.000 0.785 149 S HN 0.483 nan 8.310 nan 0.000 0.495 150 I N 1.221 121.823 120.570 0.053 0.000 2.233 150 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 150 I C 2.370 178.632 176.117 0.242 0.000 1.093 150 I CA 1.047 62.409 61.300 0.104 0.000 1.380 150 I CB -0.330 37.720 38.000 0.083 0.000 1.067 150 I HN 0.264 nan 8.210 nan 0.000 0.413 151 L N 0.587 121.922 121.223 0.187 0.000 2.131 151 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 151 L C 2.767 179.636 176.870 -0.002 0.000 1.092 151 L CA 1.121 56.029 54.840 0.114 0.000 0.759 151 L CB -0.742 41.276 42.059 -0.067 0.000 0.903 151 L HN 0.230 nan 8.230 nan 0.000 0.435 152 A N 0.147 122.991 122.820 0.040 0.000 2.070 152 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 152 A C 2.224 179.870 177.584 0.103 0.000 1.159 152 A CA 1.147 53.201 52.037 0.028 0.000 0.656 152 A CB -0.630 18.383 19.000 0.021 0.000 0.800 152 A HN 0.405 nan 8.150 nan 0.000 0.453 153 L N -1.647 119.704 121.223 0.214 0.000 2.265 153 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 153 L C 1.685 178.737 176.870 0.305 0.000 1.117 153 L CA 1.350 56.319 54.840 0.216 0.000 0.782 153 L CB -0.440 41.712 42.059 0.154 0.000 0.914 153 L HN 0.852 nan 8.230 nan 0.000 0.441 154 Y N -4.064 116.237 120.300 0.001 0.000 2.738 154 Y HA 0.431 4.981 4.550 -0.000 0.000 0.249 154 Y C 0.193 176.095 175.900 0.003 0.000 1.153 154 Y CA -0.931 57.170 58.100 0.002 0.000 1.165 154 Y CB 0.072 38.533 38.460 0.002 0.000 1.235 154 Y HN -0.055 nan 8.280 nan 0.000 0.559 155 N N 2.239 120.894 118.700 -0.076 0.000 2.640 155 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 155 N C -2.616 172.867 175.510 -0.046 0.000 1.174 155 N CA -2.062 50.911 53.050 -0.129 0.000 0.791 155 N CB 1.855 40.199 38.487 -0.239 0.000 1.279 155 N HN -0.029 nan 8.380 nan 0.000 0.535 156 P HA -0.107 nan 4.420 nan 0.000 0.216 156 P C 1.073 178.370 177.300 -0.004 0.000 1.153 156 P CA 1.443 64.544 63.100 0.001 0.000 0.858 156 P CB 0.403 32.107 31.700 0.007 0.000 0.789 157 A N -0.681 122.131 122.820 -0.014 0.000 1.877 157 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 157 A C 2.137 179.715 177.584 -0.010 0.000 1.186 157 A CA 1.626 53.657 52.037 -0.010 0.000 0.620 157 A CB -1.655 17.336 19.000 -0.015 0.000 0.822 157 A HN 0.185 nan 8.150 nan 0.000 0.443 158 L N -0.254 120.953 121.223 -0.028 0.000 2.093 158 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 158 L C 2.595 179.458 176.870 -0.011 0.000 1.085 158 L CA 2.113 56.935 54.840 -0.030 0.000 0.755 158 L CB -0.839 41.182 42.059 -0.063 0.000 0.904 158 L HN 0.332 nan 8.230 nan 0.000 0.435 159 A N -0.260 122.556 122.820 -0.005 0.000 1.940 159 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 159 A C 2.467 180.066 177.584 0.026 0.000 1.176 159 A CA 1.948 53.993 52.037 0.014 0.000 0.631 159 A CB -1.175 17.837 19.000 0.020 0.000 0.814 159 A HN 0.599 nan 8.150 nan 0.000 0.446 160 A N -0.309 122.525 122.820 0.024 0.000 1.898 160 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 160 A C 2.251 179.864 177.584 0.048 0.000 1.181 160 A CA 1.422 53.478 52.037 0.032 0.000 0.620 160 A CB -0.455 18.559 19.000 0.025 0.000 0.819 160 A HN 0.546 nan 8.150 nan 0.000 0.442 161 R N -1.191 119.336 120.500 0.045 0.000 2.096 161 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 161 R C 2.077 178.443 176.300 0.109 0.000 1.127 161 R CA 1.369 57.511 56.100 0.069 0.000 0.968 161 R CB -0.547 29.781 30.300 0.047 0.000 0.861 161 R HN 0.485 nan 8.270 nan 0.000 0.440 162 L N 1.485 122.751 121.223 0.072 0.000 2.056 162 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 162 L C 2.233 179.196 176.870 0.155 0.000 1.078 162 L CA 1.899 56.791 54.840 0.088 0.000 0.749 162 L CB -0.491 41.579 42.059 0.018 0.000 0.901 162 L HN 0.022 nan 8.230 nan 0.000 0.433 163 E N -0.758 119.505 120.200 0.106 0.000 2.051 163 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 163 E C 1.990 178.656 176.600 0.110 0.000 0.991 163 E CA 2.201 58.658 56.400 0.096 0.000 0.799 163 E CB -0.563 29.174 29.700 0.062 0.000 0.748 163 E HN 0.507 nan 8.360 nan 0.000 0.449 164 T N -0.412 114.208 114.554 0.110 0.000 2.746 164 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 164 T C 1.245 176.013 174.700 0.115 0.000 1.039 164 T CA 1.302 63.456 62.100 0.090 0.000 1.142 164 T CB -0.607 68.309 68.868 0.080 0.000 0.866 164 T HN 0.420 nan 8.240 nan 0.000 0.444 165 W N 2.209 123.510 121.300 0.001 0.000 2.355 165 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 165 W C 2.374 178.893 176.519 0.000 0.000 1.206 165 W CA 0.820 58.166 57.345 0.001 0.000 1.284 165 W CB 0.027 29.487 29.460 0.000 0.000 1.145 165 W HN -0.076 nan 8.180 nan 0.000 0.502 166 R N 0.244 120.975 120.500 0.386 0.000 2.081 166 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 166 R C 2.191 178.512 176.300 0.034 0.000 1.131 166 R CA 1.579 57.827 56.100 0.245 0.000 0.960 166 R CB -1.661 28.774 30.300 0.226 0.000 0.856 166 R HN 0.340 nan 8.270 nan 0.000 0.436 167 A N 1.126 123.962 122.820 0.026 0.000 1.902 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 167 A C 2.194 179.733 177.584 -0.075 0.000 1.181 167 A CA 1.088 53.116 52.037 -0.015 0.000 0.623 167 A CB -0.506 18.496 19.000 0.003 0.000 0.818 167 A HN 0.212 nan 8.150 nan 0.000 0.443 168 L N -0.104 121.042 121.223 -0.128 0.000 2.093 168 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 168 L C 2.531 179.250 176.870 -0.251 0.000 1.085 168 L CA 2.582 57.309 54.840 -0.187 0.000 0.755 168 L CB -0.747 41.169 42.059 -0.238 0.000 0.904 168 L HN 0.628 nan 8.230 nan 0.000 0.435 169 Q N -1.307 118.274 119.800 -0.364 0.000 2.061 169 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 169 Q C 1.889 177.782 176.000 -0.178 0.000 0.984 169 Q CA 2.591 58.177 55.803 -0.361 0.000 0.846 169 Q CB -0.163 28.316 28.738 -0.432 0.000 0.902 169 Q HN 0.540 nan 8.270 nan 0.000 0.421 170 T N 0.358 114.843 114.554 -0.116 0.000 2.777 170 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 170 T C 1.697 176.358 174.700 -0.064 0.000 1.040 170 T CA 1.193 63.254 62.100 -0.066 0.000 1.141 170 T CB -0.298 68.549 68.868 -0.035 0.000 0.868 170 T HN 0.473 nan 8.240 nan 0.000 0.444 171 A N 0.948 123.723 122.820 -0.074 0.000 2.066 171 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 171 A C 2.372 179.916 177.584 -0.067 0.000 1.157 171 A CA 1.124 53.124 52.037 -0.062 0.000 0.670 171 A CB -0.370 18.595 19.000 -0.059 0.000 0.804 171 A HN 0.410 nan 8.150 nan 0.000 0.453 172 S N -0.403 115.243 115.700 -0.091 0.000 2.603 172 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 172 S C 0.447 175.006 174.600 -0.069 0.000 0.967 172 S CA -0.087 58.060 58.200 -0.087 0.000 0.920 172 S CB -0.132 62.995 63.200 -0.121 0.000 0.773 172 S HN 0.240 nan 8.310 nan 0.000 0.529 173 V N 5.370 125.248 119.914 -0.061 0.000 2.470 173 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 173 V C -1.488 174.585 176.094 -0.035 0.000 1.040 173 V CA -1.778 60.495 62.300 -0.046 0.000 1.008 173 V CB 0.093 31.892 31.823 -0.039 0.000 0.990 173 V HN 0.282 nan 8.190 nan 0.000 0.477 174 P HA 0.208 nan 4.420 nan 0.000 0.272 174 P C 0.195 177.483 177.300 -0.020 0.000 1.230 174 P CA -0.388 62.697 63.100 -0.024 0.000 0.788 174 P CB 1.010 32.697 31.700 -0.022 0.000 0.949 175 N N -0.709 117.981 118.700 -0.017 0.000 2.415 175 N HA -0.003 4.737 4.740 -0.000 0.000 0.176 175 N C 0.506 176.009 175.510 -0.012 0.000 1.042 175 N CA 0.574 53.615 53.050 -0.014 0.000 0.902 175 N CB 0.144 38.624 38.487 -0.013 0.000 0.986 175 N HN 0.572 nan 8.380 nan 0.000 0.447 176 S N 0.396 116.089 115.700 -0.012 0.000 2.564 176 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 176 S C -2.885 171.709 174.600 -0.011 0.000 1.124 176 S CA -1.126 57.068 58.200 -0.010 0.000 0.869 176 S CB 2.409 65.603 63.200 -0.009 0.000 1.105 176 S HN -0.084 nan 8.310 nan 0.000 0.472 177 P HA 0.450 nan 4.420 nan 0.000 0.276 177 P C -0.889 176.406 177.300 -0.009 0.000 1.244 177 P CA -0.609 62.486 63.100 -0.009 0.000 0.801 177 P CB 0.524 32.219 31.700 -0.008 0.000 1.006 178 I N 1.902 122.467 120.570 -0.009 0.000 2.308 178 I HA 0.022 4.192 4.170 -0.000 0.000 0.293 178 I C 1.521 177.634 176.117 -0.006 0.000 1.078 178 I CA -0.115 61.181 61.300 -0.008 0.000 1.292 178 I CB 0.605 38.600 38.000 -0.008 0.000 1.423 178 I HN 0.436 nan 8.210 nan 0.000 0.493 179 T N 1.626 116.176 114.554 -0.006 0.000 3.434 179 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 179 T C 0.394 175.092 174.700 -0.004 0.000 1.050 179 T CA -0.443 61.654 62.100 -0.005 0.000 0.952 179 T CB -0.437 68.428 68.868 -0.005 0.000 1.046 179 T HN 0.622 nan 8.240 nan 0.000 0.590 180 E N 0.000 120.197 120.200 -0.004 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 180 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440