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 1wpb_1_G DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 4 E N 1.159 121.342 120.200 -0.029 0.000 2.338 4 E HA 0.277 4.627 4.350 -0.001 0.000 0.272 4 E C -0.542 176.045 176.600 -0.022 0.000 1.029 4 E CA -0.056 56.330 56.400 -0.023 0.000 0.872 4 E CB 1.094 30.777 29.700 -0.028 0.000 1.015 4 E HN 0.435 nan 8.360 nan 0.000 0.417 5 S N 2.232 117.929 115.700 -0.005 0.000 2.572 5 S HA -0.036 4.434 4.470 -0.001 0.000 0.279 5 S C 1.421 176.024 174.600 0.005 0.000 1.341 5 S CA 0.170 58.376 58.200 0.009 0.000 1.043 5 S CB 0.820 64.031 63.200 0.018 0.000 0.887 5 S HN 0.722 nan 8.310 nan 0.000 0.516 6 T N 3.482 118.048 114.554 0.020 0.000 2.822 6 T HA -0.186 4.164 4.350 -0.001 0.000 0.270 6 T C 1.741 176.457 174.700 0.027 0.000 1.064 6 T CA 1.604 63.719 62.100 0.024 0.000 1.131 6 T CB -0.418 68.489 68.868 0.065 0.000 0.858 6 T HN 0.695 nan 8.240 nan 0.000 0.483 7 M N 0.770 120.388 119.600 0.030 0.000 2.296 7 M HA 0.031 4.510 4.480 -0.001 0.000 0.265 7 M C 2.071 178.382 176.300 0.018 0.000 1.064 7 M CA 1.387 56.704 55.300 0.029 0.000 1.109 7 M CB -0.332 32.287 32.600 0.031 0.000 1.396 7 M HN 0.354 nan 8.290 nan 0.000 0.430 8 E N 0.877 121.083 120.200 0.010 0.000 2.502 8 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 8 E C 0.543 177.142 176.600 -0.002 0.000 1.062 8 E CA -0.232 56.169 56.400 0.003 0.000 0.867 8 E CB -0.099 29.601 29.700 -0.001 0.000 0.888 8 E HN 0.542 nan 8.360 nan 0.000 0.510 9 M N 0.713 120.312 119.600 -0.001 0.000 2.250 9 M HA 0.092 4.572 4.480 -0.001 0.000 0.325 9 M C 0.574 176.871 176.300 -0.005 0.000 1.084 9 M CA -0.017 55.279 55.300 -0.007 0.000 1.161 9 M CB 0.350 32.947 32.600 -0.005 0.000 1.481 9 M HN -0.204 nan 8.290 nan 0.000 0.449 10 T N -0.319 114.230 114.554 -0.009 0.000 2.828 10 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 10 T C 0.820 175.517 174.700 -0.006 0.000 1.019 10 T CA -0.504 61.591 62.100 -0.008 0.000 1.031 10 T CB 0.571 69.432 68.868 -0.011 0.000 1.001 10 T HN 0.781 nan 8.240 nan 0.000 0.531 11 N N 0.720 119.416 118.700 -0.005 0.000 2.223 11 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 11 N C 2.162 177.668 175.510 -0.007 0.000 1.016 11 N CA 1.442 54.489 53.050 -0.005 0.000 0.863 11 N CB -0.988 37.497 38.487 -0.005 0.000 0.983 11 N HN 0.819 nan 8.380 nan 0.000 0.429 12 A N 0.987 123.801 122.820 -0.010 0.000 1.902 12 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 12 A C 2.111 179.686 177.584 -0.016 0.000 1.181 12 A CA 1.396 53.425 52.037 -0.013 0.000 0.623 12 A CB -0.598 18.393 19.000 -0.015 0.000 0.818 12 A HN 0.360 nan 8.150 nan 0.000 0.443 13 Q N -0.750 119.040 119.800 -0.016 0.000 2.124 13 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 13 Q C 2.317 178.311 176.000 -0.009 0.000 0.977 13 Q CA 1.237 57.029 55.803 -0.019 0.000 0.850 13 Q CB -0.186 28.538 28.738 -0.022 0.000 0.901 13 Q HN 0.539 nan 8.270 nan 0.000 0.429 14 R N 0.273 120.773 120.500 -0.000 0.000 2.081 14 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 14 R C 2.248 178.555 176.300 0.012 0.000 1.131 14 R CA 0.891 56.999 56.100 0.013 0.000 0.960 14 R CB -0.567 29.738 30.300 0.010 0.000 0.856 14 R HN 0.220 nan 8.270 nan 0.000 0.436 15 L N 1.264 122.487 121.223 -0.001 0.000 2.056 15 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 15 L C 2.179 179.039 176.870 -0.016 0.000 1.078 15 L CA 1.407 56.244 54.840 -0.005 0.000 0.749 15 L CB -0.391 41.662 42.059 -0.009 0.000 0.901 15 L HN 0.049 nan 8.230 nan 0.000 0.433 16 I N -1.145 119.409 120.570 -0.027 0.000 2.163 16 I HA -0.365 3.805 4.170 -0.001 0.000 0.243 16 I C 2.408 178.479 176.117 -0.076 0.000 1.085 16 I CA 1.506 62.777 61.300 -0.049 0.000 1.347 16 I CB -0.356 37.614 38.000 -0.050 0.000 1.044 16 I HN 0.253 nan 8.210 nan 0.000 0.408 17 L N -0.296 120.891 121.223 -0.060 0.000 2.017 17 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 17 L C 2.788 179.623 176.870 -0.058 0.000 1.073 17 L CA 1.579 56.362 54.840 -0.095 0.000 0.745 17 L CB -0.537 41.540 42.059 0.031 0.000 0.894 17 L HN 0.264 nan 8.230 nan 0.000 0.432 18 S N 0.112 115.848 115.700 0.059 0.000 2.359 18 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 18 S C 1.845 176.473 174.600 0.046 0.000 1.035 18 S CA 1.822 60.090 58.200 0.113 0.000 1.018 18 S CB -0.253 62.987 63.200 0.068 0.000 0.876 18 S HN 0.432 nan 8.310 nan 0.000 0.448 19 N N 1.292 119.982 118.700 -0.016 0.000 2.104 19 N HA -0.083 4.656 4.740 -0.001 0.000 0.190 19 N C 1.939 177.396 175.510 -0.089 0.000 1.024 19 N CA 1.346 54.372 53.050 -0.039 0.000 0.853 19 N CB -0.633 37.827 38.487 -0.045 0.000 1.008 19 N HN 0.622 nan 8.380 nan 0.000 0.424 20 Q N -0.534 119.159 119.800 -0.178 0.000 2.061 20 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 20 Q C 1.601 177.409 176.000 -0.320 0.000 0.984 20 Q CA 1.336 56.963 55.803 -0.293 0.000 0.846 20 Q CB -0.254 28.222 28.738 -0.437 0.000 0.902 20 Q HN 0.476 nan 8.270 nan 0.000 0.421 21 Y N 0.865 121.127 120.300 -0.064 0.000 2.293 21 Y HA -0.148 4.402 4.550 -0.001 0.000 0.291 21 Y C 2.068 177.932 175.900 -0.061 0.000 1.137 21 Y CA 0.896 58.959 58.100 -0.061 0.000 1.202 21 Y CB -0.102 38.380 38.460 0.038 0.000 0.990 21 Y HN 0.011 nan 8.280 nan 0.000 0.537 22 K N -0.517 119.929 120.400 0.076 0.000 2.057 22 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 22 K C 2.068 178.660 176.600 -0.014 0.000 1.050 22 K CA 1.591 57.904 56.287 0.042 0.000 0.935 22 K CB -0.246 32.271 32.500 0.028 0.000 0.715 22 K HN 0.305 nan 8.250 nan 0.000 0.439 23 M N 0.051 119.611 119.600 -0.067 0.000 2.175 23 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 23 M C 2.217 178.436 176.300 -0.136 0.000 1.063 23 M CA 1.536 56.783 55.300 -0.088 0.000 1.119 23 M CB -0.188 32.351 32.600 -0.102 0.000 1.377 23 M HN 0.171 nan 8.290 nan 0.000 0.415 24 M N -0.731 118.714 119.600 -0.257 0.000 2.175 24 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 24 M C 2.059 178.160 176.300 -0.332 0.000 1.063 24 M CA 1.571 56.571 55.300 -0.501 0.000 1.119 24 M CB -0.609 31.362 32.600 -1.049 0.000 1.377 24 M HN 0.221 nan 8.290 nan 0.000 0.415 25 T N 0.851 115.356 114.554 -0.082 0.000 2.720 25 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 25 T C 1.716 176.469 174.700 0.088 0.000 1.037 25 T CA 1.553 63.755 62.100 0.169 0.000 1.144 25 T CB -0.243 68.730 68.868 0.175 0.000 0.864 25 T HN 0.395 nan 8.240 nan 0.000 0.444 26 M N 0.334 119.951 119.600 0.028 0.000 2.117 26 M HA 0.031 4.511 4.480 -0.001 0.000 0.262 26 M C 2.138 178.449 176.300 0.019 0.000 1.065 26 M CA 1.534 56.846 55.300 0.020 0.000 1.114 26 M CB -0.537 32.064 32.600 0.001 0.000 1.361 26 M HN 0.158 nan 8.290 nan 0.000 0.408 27 L N -0.855 120.366 121.223 -0.002 0.000 2.240 27 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 27 L C 0.471 177.368 176.870 0.044 0.000 1.106 27 L CA 0.539 55.381 54.840 0.004 0.000 0.793 27 L CB -0.011 42.030 42.059 -0.030 0.000 0.927 27 L HN 0.225 nan 8.230 nan 0.000 0.446 28 D N -1.086 119.370 120.400 0.094 0.000 2.968 28 D HA 0.107 4.746 4.640 -0.001 0.000 0.301 28 D C -1.770 174.661 176.300 0.219 0.000 1.226 28 D CA -1.448 52.653 54.000 0.169 0.000 0.746 28 D CB 0.686 41.639 40.800 0.255 0.000 1.278 28 D HN -0.139 nan 8.370 nan 0.000 0.544 29 P HA -0.151 nan 4.420 nan 0.000 0.221 29 P C 1.346 178.693 177.300 0.077 0.000 1.145 29 P CA 0.730 63.897 63.100 0.111 0.000 0.795 29 P CB 0.266 32.008 31.700 0.070 0.000 0.775 30 A N 0.573 123.432 122.820 0.066 0.000 1.986 30 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 30 A C 1.886 179.462 177.584 -0.013 0.000 1.171 30 A CA 1.574 53.628 52.037 0.028 0.000 0.640 30 A CB -0.956 18.063 19.000 0.031 0.000 0.811 30 A HN 0.193 nan 8.150 nan 0.000 0.451 31 N N -0.840 117.843 118.700 -0.028 0.000 2.275 31 N HA 0.335 5.075 4.740 -0.001 0.000 0.236 31 N C 1.216 176.496 175.510 -0.383 0.000 1.154 31 N CA 0.683 53.586 53.050 -0.245 0.000 0.866 31 N CB 0.477 38.739 38.487 -0.375 0.000 1.093 31 N HN 0.415 nan 8.380 nan 0.000 0.515 32 A N 1.059 123.833 122.820 -0.077 0.000 1.940 32 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 32 A C 2.100 179.654 177.584 -0.051 0.000 1.176 32 A CA 1.468 53.525 52.037 0.034 0.000 0.631 32 A CB -0.322 18.721 19.000 0.072 0.000 0.814 32 A HN 0.437 nan 8.150 nan 0.000 0.446 33 E N -0.302 119.839 120.200 -0.098 0.000 2.058 33 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 33 E C 2.272 178.792 176.600 -0.133 0.000 0.997 33 E CA 1.295 57.642 56.400 -0.089 0.000 0.801 33 E CB -0.138 29.515 29.700 -0.080 0.000 0.746 33 E HN 0.623 nan 8.360 nan 0.000 0.450 34 R N -0.792 119.558 120.500 -0.250 0.000 2.070 34 R HA -0.162 4.178 4.340 -0.001 0.000 0.233 34 R C 2.409 178.577 176.300 -0.221 0.000 1.137 34 R CA 1.854 57.785 56.100 -0.282 0.000 0.945 34 R CB -0.421 29.623 30.300 -0.427 0.000 0.845 34 R HN 0.316 nan 8.270 nan 0.000 0.430 35 Y N 0.336 120.620 120.300 -0.027 0.000 2.181 35 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 35 Y C 2.373 178.214 175.900 -0.098 0.000 1.146 35 Y CA 0.980 59.068 58.100 -0.021 0.000 1.164 35 Y CB -0.533 38.003 38.460 0.127 0.000 0.982 35 Y HN -0.030 nan 8.280 nan 0.000 0.515 36 R N -0.107 120.436 120.500 0.071 0.000 2.092 36 R HA -0.133 4.207 4.340 -0.001 0.000 0.231 36 R C 2.436 178.712 176.300 -0.041 0.000 1.119 36 R CA 1.304 57.420 56.100 0.027 0.000 0.970 36 R CB -0.291 30.026 30.300 0.027 0.000 0.864 36 R HN 0.280 nan 8.270 nan 0.000 0.440 37 R N 1.120 121.579 120.500 -0.069 0.000 2.073 37 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 37 R C 2.087 178.308 176.300 -0.132 0.000 1.134 37 R CA 1.444 57.499 56.100 -0.075 0.000 0.952 37 R CB -0.315 29.942 30.300 -0.070 0.000 0.850 37 R HN 0.180 nan 8.270 nan 0.000 0.433 38 L N 0.651 121.714 121.223 -0.266 0.000 2.046 38 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 38 L C 2.940 179.571 176.870 -0.397 0.000 1.077 38 L CA 1.629 56.194 54.840 -0.459 0.000 0.747 38 L CB -0.566 40.883 42.059 -1.016 0.000 0.896 38 L HN 0.423 nan 8.230 nan 0.000 0.432 39 Q N -0.372 119.241 119.800 -0.313 0.000 2.077 39 Q HA -0.240 4.100 4.340 -0.001 0.000 0.206 39 Q C 2.074 178.039 176.000 -0.059 0.000 0.989 39 Q CA 2.468 58.246 55.803 -0.042 0.000 0.853 39 Q CB -0.047 28.724 28.738 0.056 0.000 0.907 39 Q HN 0.470 nan 8.270 nan 0.000 0.418 40 T N 1.095 115.595 114.554 -0.090 0.000 2.746 40 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 40 T C 1.813 176.366 174.700 -0.245 0.000 1.039 40 T CA 1.378 63.396 62.100 -0.137 0.000 1.142 40 T CB -0.204 68.611 68.868 -0.087 0.000 0.866 40 T HN 0.273 nan 8.240 nan 0.000 0.444 41 I N 0.754 121.232 120.570 -0.155 0.000 2.163 41 I HA -0.165 4.005 4.170 -0.001 0.000 0.243 41 I C 2.168 178.219 176.117 -0.111 0.000 1.085 41 I CA 0.976 62.210 61.300 -0.111 0.000 1.347 41 I CB -0.329 37.676 38.000 0.008 0.000 1.044 41 I HN 0.195 nan 8.210 nan 0.000 0.408 42 I N 0.624 121.159 120.570 -0.059 0.000 2.202 42 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 42 I C 2.474 178.563 176.117 -0.045 0.000 1.091 42 I CA 1.666 62.964 61.300 -0.004 0.000 1.368 42 I CB -1.350 36.705 38.000 0.092 0.000 1.058 42 I HN 0.318 nan 8.210 nan 0.000 0.410 43 E N 0.561 120.717 120.200 -0.073 0.000 2.077 43 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 43 E C 2.193 178.711 176.600 -0.137 0.000 0.989 43 E CA 1.016 57.366 56.400 -0.082 0.000 0.800 43 E CB -0.085 29.573 29.700 -0.070 0.000 0.746 43 E HN 0.461 nan 8.360 nan 0.000 0.452 44 R N -0.482 119.853 120.500 -0.276 0.000 2.280 44 R HA 0.090 4.430 4.340 -0.001 0.000 0.195 44 R C 0.808 176.964 176.300 -0.240 0.000 0.935 44 R CA 0.468 56.357 56.100 -0.352 0.000 1.033 44 R CB 0.553 30.394 30.300 -0.765 0.000 0.964 44 R HN 0.183 nan 8.270 nan 0.000 0.489 45 G N 1.520 110.216 108.800 -0.173 0.000 2.298 45 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.287 45 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.287 45 G C -0.623 174.337 174.900 0.101 0.000 1.075 45 G CA -0.280 44.807 45.100 -0.022 0.000 0.960 45 G HN 0.218 nan 8.290 nan 0.000 0.502 46 Y N 0.599 120.904 120.300 0.009 0.000 2.637 46 Y HA 0.369 4.919 4.550 -0.001 0.000 0.350 46 Y C 1.863 177.768 175.900 0.007 0.000 1.069 46 Y CA -0.336 57.767 58.100 0.005 0.000 1.397 46 Y CB 0.688 39.147 38.460 -0.000 0.000 1.163 46 Y HN 0.176 nan 8.280 nan 0.000 0.527 47 G N 3.151 112.047 108.800 0.159 0.000 2.422 47 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 47 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 47 G C 1.564 176.502 174.900 0.063 0.000 1.140 47 G CA 0.615 45.768 45.100 0.088 0.000 0.775 47 G HN 0.604 nan 8.290 nan 0.000 0.545 48 L N 0.254 121.503 121.223 0.043 0.000 2.023 48 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 48 L C 2.769 179.660 176.870 0.035 0.000 1.073 48 L CA 1.985 56.837 54.840 0.019 0.000 0.745 48 L CB -0.751 41.300 42.059 -0.015 0.000 0.900 48 L HN 0.146 nan 8.230 nan 0.000 0.435 49 Q N -0.848 118.986 119.800 0.056 0.000 2.170 49 Q HA -0.159 4.180 4.340 -0.001 0.000 0.203 49 Q C 2.190 178.233 176.000 0.072 0.000 0.976 49 Q CA 2.164 58.005 55.803 0.064 0.000 0.858 49 Q CB -0.419 28.378 28.738 0.098 0.000 0.907 49 Q HN 0.521 nan 8.270 nan 0.000 0.433 50 M N -0.473 119.178 119.600 0.086 0.000 2.159 50 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 50 M C 2.201 178.546 176.300 0.074 0.000 1.063 50 M CA 1.474 56.823 55.300 0.082 0.000 1.110 50 M CB -0.171 32.476 32.600 0.078 0.000 1.374 50 M HN 0.135 nan 8.290 nan 0.000 0.411 51 R N 0.759 121.294 120.500 0.058 0.000 2.092 51 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 51 R C 1.634 177.963 176.300 0.049 0.000 1.119 51 R CA 1.643 57.772 56.100 0.050 0.000 0.970 51 R CB -0.182 30.138 30.300 0.033 0.000 0.864 51 R HN 0.429 nan 8.270 nan 0.000 0.440 52 E N 0.701 120.925 120.200 0.040 0.000 2.118 52 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 52 E C 2.099 178.720 176.600 0.036 0.000 0.992 52 E CA 1.345 57.761 56.400 0.026 0.000 0.804 52 E CB -0.104 29.606 29.700 0.016 0.000 0.741 52 E HN 0.377 nan 8.360 nan 0.000 0.458 53 L N 1.169 122.434 121.223 0.070 0.000 2.046 53 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 53 L C 1.996 178.979 176.870 0.188 0.000 1.077 53 L CA 0.974 55.885 54.840 0.118 0.000 0.747 53 L CB -0.359 41.800 42.059 0.167 0.000 0.896 53 L HN 0.111 nan 8.230 nan 0.000 0.432 54 D N 0.021 120.529 120.400 0.180 0.000 2.116 54 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 54 D C 2.203 178.600 176.300 0.162 0.000 0.998 54 D CA 1.102 55.228 54.000 0.210 0.000 0.836 54 D CB -0.211 40.657 40.800 0.113 0.000 0.951 54 D HN 0.222 nan 8.370 nan 0.000 0.449 55 R N 0.935 121.472 120.500 0.062 0.000 2.293 55 R HA -0.065 4.275 4.340 -0.001 0.000 0.219 55 R C 1.691 177.946 176.300 -0.074 0.000 1.091 55 R CA 0.400 56.502 56.100 0.003 0.000 1.004 55 R CB -0.368 29.925 30.300 -0.012 0.000 0.865 55 R HN 0.508 nan 8.270 nan 0.000 0.469 56 E N -0.172 119.922 120.200 -0.177 0.000 2.418 56 E HA -0.030 4.320 4.350 -0.001 0.000 0.197 56 E C -0.404 175.812 176.600 -0.640 0.000 1.026 56 E CA 0.412 56.549 56.400 -0.439 0.000 0.862 56 E CB 0.058 29.407 29.700 -0.586 0.000 0.799 56 E HN 0.117 nan 8.360 nan 0.000 0.518 57 F N 0.842 120.791 119.950 -0.002 0.000 2.402 57 F HA 0.412 4.939 4.527 -0.000 0.000 0.355 57 F C 0.918 176.705 175.800 -0.022 0.000 1.123 57 F CA -0.830 57.165 58.000 -0.008 0.000 1.021 57 F CB 1.609 40.607 39.000 -0.003 0.000 1.160 57 F HN -0.227 nan 8.300 nan 0.000 0.451 58 G N 2.082 110.934 108.800 0.087 0.000 2.531 58 G HA2 0.638 4.598 3.960 -0.001 0.000 0.313 58 G HA3 0.638 4.598 3.960 -0.001 0.000 0.313 58 G C -1.255 173.662 174.900 0.028 0.000 1.238 58 G CA -0.627 44.488 45.100 0.025 0.000 0.994 58 G HN 0.645 nan 8.290 nan 0.000 0.493 59 E N -1.608 118.583 120.200 -0.015 0.000 2.308 59 E HA 0.565 4.915 4.350 -0.001 0.000 0.275 59 E C -1.904 174.655 176.600 -0.069 0.000 0.890 59 E CA -0.937 55.443 56.400 -0.032 0.000 0.754 59 E CB 2.277 31.963 29.700 -0.023 0.000 1.207 59 E HN 0.362 nan 8.360 nan 0.000 0.426 60 L N 2.914 124.080 121.223 -0.095 0.000 2.427 60 L HA 0.403 4.742 4.340 -0.001 0.000 0.264 60 L C -0.910 175.876 176.870 -0.140 0.000 0.989 60 L CA -0.435 54.322 54.840 -0.138 0.000 0.865 60 L CB 1.238 43.166 42.059 -0.219 0.000 1.209 60 L HN 0.575 nan 8.230 nan 0.000 0.430 61 K N 2.751 123.092 120.400 -0.099 0.000 2.518 61 K HA -0.048 4.272 4.320 -0.001 0.000 0.276 61 K C 0.965 177.515 176.600 -0.083 0.000 0.974 61 K CA 0.307 56.552 56.287 -0.070 0.000 0.986 61 K CB 0.774 33.249 32.500 -0.041 0.000 0.901 61 K HN 0.685 nan 8.250 nan 0.000 0.497 62 E N 2.302 122.472 120.200 -0.051 0.000 2.070 62 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 62 E C 1.082 177.675 176.600 -0.012 0.000 1.004 62 E CA 1.432 57.813 56.400 -0.032 0.000 0.805 62 E CB 0.266 29.963 29.700 -0.005 0.000 0.744 62 E HN 0.447 nan 8.360 nan 0.000 0.451 63 E N -0.148 120.055 120.200 0.005 0.000 2.110 63 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 63 E C 2.160 178.795 176.600 0.059 0.000 0.988 63 E CA 1.426 57.849 56.400 0.038 0.000 0.804 63 E CB -0.358 29.370 29.700 0.047 0.000 0.745 63 E HN 0.338 nan 8.360 nan 0.000 0.458 64 T N 0.901 115.466 114.554 0.020 0.000 2.708 64 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 64 T C 2.214 176.895 174.700 -0.031 0.000 1.037 64 T CA 1.267 63.376 62.100 0.016 0.000 1.146 64 T CB -0.567 68.237 68.868 -0.106 0.000 0.865 64 T HN 0.228 nan 8.240 nan 0.000 0.435 65 C N 1.485 120.686 119.300 -0.165 0.000 2.398 65 C HA -0.099 4.361 4.460 -0.001 0.000 0.276 65 C C 2.926 177.981 174.990 0.107 0.000 1.222 65 C CA 0.716 59.579 59.018 -0.258 0.000 1.746 65 C CB -1.025 26.538 27.740 -0.296 0.000 2.039 65 C HN 0.541 nan 8.230 nan 0.000 0.470 66 R N -0.074 120.487 120.500 0.101 0.000 2.092 66 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 66 R C 2.175 178.570 176.300 0.159 0.000 1.119 66 R CA 1.770 57.956 56.100 0.142 0.000 0.970 66 R CB -0.712 29.649 30.300 0.103 0.000 0.864 66 R HN 0.551 nan 8.270 nan 0.000 0.440 67 T N 1.458 116.106 114.554 0.157 0.000 2.746 67 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 67 T C 1.900 176.697 174.700 0.162 0.000 1.039 67 T CA 1.173 63.366 62.100 0.155 0.000 1.142 67 T CB -0.138 68.844 68.868 0.189 0.000 0.866 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 I N 0.520 121.233 120.570 0.238 0.000 2.179 68 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 68 I C 2.221 178.432 176.117 0.156 0.000 1.088 68 I CA 1.330 62.806 61.300 0.294 0.000 1.357 68 I CB -0.393 37.842 38.000 0.391 0.000 1.051 68 I HN 0.207 nan 8.210 nan 0.000 0.409 69 I N 0.508 121.200 120.570 0.203 0.000 2.226 69 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 69 I C 2.208 178.387 176.117 0.103 0.000 1.100 69 I CA 1.491 62.888 61.300 0.161 0.000 1.374 69 I CB -0.418 37.720 38.000 0.230 0.000 1.057 69 I HN 0.247 nan 8.210 nan 0.000 0.413 70 D N 1.117 121.603 120.400 0.144 0.000 2.144 70 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 70 D C 2.131 178.455 176.300 0.040 0.000 0.984 70 D CA 1.356 55.475 54.000 0.199 0.000 0.834 70 D CB -0.039 40.929 40.800 0.280 0.000 0.955 70 D HN 0.294 nan 8.370 nan 0.000 0.465 71 I N -0.218 120.307 120.570 -0.076 0.000 2.179 71 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 71 I C 2.499 178.372 176.117 -0.408 0.000 1.088 71 I CA 0.808 61.952 61.300 -0.260 0.000 1.357 71 I CB -0.236 37.576 38.000 -0.314 0.000 1.051 71 I HN 0.063 nan 8.210 nan 0.000 0.409 72 M N -0.073 119.175 119.600 -0.586 0.000 2.108 72 M HA -0.238 4.242 4.480 -0.001 0.000 0.261 72 M C 2.294 178.312 176.300 -0.470 0.000 1.066 72 M CA 1.725 56.548 55.300 -0.794 0.000 1.107 72 M CB -0.506 31.363 32.600 -1.219 0.000 1.356 72 M HN 0.104 nan 8.290 nan 0.000 0.406 73 E N 0.877 120.925 120.200 -0.254 0.000 2.110 73 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 73 E C 1.887 178.381 176.600 -0.176 0.000 0.988 73 E CA 1.463 57.912 56.400 0.080 0.000 0.804 73 E CB -0.288 29.619 29.700 0.344 0.000 0.745 73 E HN 0.459 nan 8.360 nan 0.000 0.458 74 M N -1.096 118.093 119.600 -0.685 0.000 2.117 74 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 74 M C 1.447 177.156 176.300 -0.986 0.000 1.065 74 M CA 1.600 55.929 55.300 -1.618 0.000 1.114 74 M CB -0.177 31.489 32.600 -1.556 0.000 1.361 74 M HN 0.193 nan 8.290 nan 0.000 0.408 75 Y N -0.806 119.162 120.300 -0.553 0.000 2.263 75 Y HA -0.229 4.321 4.550 -0.001 0.000 0.292 75 Y C 2.496 178.239 175.900 -0.262 0.000 1.130 75 Y CA 1.999 59.860 58.100 -0.399 0.000 1.179 75 Y CB -0.705 37.528 38.460 -0.379 0.000 0.998 75 Y HN 0.489 nan 8.280 nan 0.000 0.532 76 H N -0.105 118.948 119.070 -0.028 0.000 2.290 76 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 76 H C 2.215 177.595 175.328 0.086 0.000 1.087 76 H CA 1.931 58.063 56.048 0.141 0.000 1.291 76 H CB -0.477 29.488 29.762 0.339 0.000 1.369 76 H HN 0.217 nan 8.280 nan 0.000 0.492 77 A N 0.760 123.428 122.820 -0.253 0.000 1.908 77 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 77 A C 2.727 180.137 177.584 -0.290 0.000 1.181 77 A CA 1.769 53.597 52.037 -0.350 0.000 0.627 77 A CB -1.019 17.666 19.000 -0.526 0.000 0.818 77 A HN 0.501 nan 8.150 nan 0.000 0.445 78 L N -1.743 119.272 121.223 -0.345 0.000 2.027 78 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 78 L C 2.785 179.612 176.870 -0.071 0.000 1.074 78 L CA 1.650 56.336 54.840 -0.256 0.000 0.745 78 L CB -0.663 41.154 42.059 -0.404 0.000 0.898 78 L HN 0.598 nan 8.230 nan 0.000 0.433 79 H N -0.326 118.675 119.070 -0.116 0.000 2.357 79 H HA -0.105 4.451 4.556 -0.001 0.000 0.301 79 H C 2.221 177.629 175.328 0.133 0.000 1.082 79 H CA 1.730 57.781 56.048 0.004 0.000 1.342 79 H CB 0.297 30.027 29.762 -0.054 0.000 1.389 79 H HN 0.081 nan 8.280 nan 0.000 0.511 80 V N 0.357 120.348 119.914 0.128 0.000 2.295 80 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 80 V C 2.713 178.837 176.094 0.049 0.000 1.049 80 V CA 1.798 64.151 62.300 0.089 0.000 1.024 80 V CB -0.619 31.175 31.823 -0.048 0.000 0.648 80 V HN 0.381 nan 8.190 nan 0.000 0.447 81 S N -1.316 114.387 115.700 0.005 0.000 2.359 81 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 81 S C 1.527 176.163 174.600 0.060 0.000 1.035 81 S CA 2.063 60.280 58.200 0.028 0.000 1.018 81 S CB -0.529 62.670 63.200 -0.002 0.000 0.876 81 S HN 0.811 nan 8.310 nan 0.000 0.448 82 W N 2.531 123.747 121.300 -0.140 0.000 2.374 82 W HA -0.166 4.494 4.660 -0.001 0.000 0.288 82 W C 2.548 178.967 176.519 -0.168 0.000 1.218 82 W CA 1.489 58.739 57.345 -0.158 0.000 1.245 82 W CB -0.377 28.957 29.460 -0.211 0.000 1.126 82 W HN 0.385 nan 8.180 nan 0.000 0.545 83 S N -0.352 115.308 115.700 -0.067 0.000 2.395 83 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 83 S C 1.562 176.042 174.600 -0.200 0.000 1.027 83 S CA 1.005 59.054 58.200 -0.253 0.000 0.965 83 S CB -0.875 62.337 63.200 0.021 0.000 0.812 83 S HN 0.292 nan 8.310 nan 0.000 0.482 84 N N 1.360 120.016 118.700 -0.073 0.000 2.515 84 N HA 0.200 4.939 4.740 -0.001 0.000 0.191 84 N C -0.305 175.162 175.510 -0.072 0.000 1.182 84 N CA 0.126 53.158 53.050 -0.030 0.000 0.879 84 N CB -0.275 38.256 38.487 0.072 0.000 0.984 84 N HN 0.503 nan 8.380 nan 0.000 0.453 85 L N 1.481 122.607 121.223 -0.161 0.000 2.361 85 L HA 0.016 4.356 4.340 -0.001 0.000 0.278 85 L C 1.526 178.308 176.870 -0.146 0.000 1.113 85 L CA -0.332 54.417 54.840 -0.151 0.000 0.849 85 L CB 1.019 42.950 42.059 -0.213 0.000 1.155 85 L HN -0.076 nan 8.230 nan 0.000 0.452 86 Q N 1.432 121.178 119.800 -0.090 0.000 2.173 86 Q HA -0.161 4.179 4.340 -0.001 0.000 0.208 86 Q C -0.270 175.675 176.000 -0.091 0.000 0.989 86 Q CA 1.547 57.305 55.803 -0.075 0.000 0.872 86 Q CB -0.023 28.686 28.738 -0.049 0.000 0.909 86 Q HN 0.650 nan 8.270 nan 0.000 0.420 87 D N -3.050 117.289 120.400 -0.101 0.000 2.710 87 D HA 0.201 4.841 4.640 -0.001 0.000 0.276 87 D C -1.585 174.630 176.300 -0.142 0.000 1.267 87 D CA -0.587 53.329 54.000 -0.140 0.000 0.772 87 D CB 1.064 41.796 40.800 -0.114 0.000 1.299 87 D HN -0.135 nan 8.370 nan 0.000 0.421 88 Q N 0.746 120.435 119.800 -0.186 0.000 2.271 88 Q HA 0.414 4.754 4.340 -0.001 0.000 0.258 88 Q C -0.665 175.294 176.000 -0.068 0.000 0.936 88 Q CA -0.590 55.102 55.803 -0.185 0.000 0.909 88 Q CB 1.897 30.393 28.738 -0.403 0.000 1.253 88 Q HN 0.204 nan 8.270 nan 0.000 0.440 89 Q N 1.330 121.121 119.800 -0.015 0.000 3.150 89 Q HA 0.138 4.477 4.340 -0.001 0.000 0.297 89 Q C -0.347 175.674 176.000 0.035 0.000 1.382 89 Q CA -0.190 55.616 55.803 0.005 0.000 1.059 89 Q CB 0.264 29.006 28.738 0.006 0.000 1.559 89 Q HN 0.768 nan 8.270 nan 0.000 0.548 90 S N 0.417 116.142 115.700 0.041 0.000 3.473 90 S HA -0.183 4.287 4.470 -0.001 0.000 0.339 90 S C 0.431 175.092 174.600 0.102 0.000 1.148 90 S CA 0.379 58.617 58.200 0.064 0.000 0.969 90 S CB -1.296 61.928 63.200 0.040 0.000 0.936 90 S HN 0.587 nan 8.310 nan 0.000 0.530 91 I N 2.182 122.850 120.570 0.162 0.000 2.505 91 I HA 0.071 4.240 4.170 -0.001 0.000 0.287 91 I C 0.660 176.937 176.117 0.267 0.000 1.104 91 I CA -0.268 61.156 61.300 0.206 0.000 1.387 91 I CB 0.338 38.516 38.000 0.297 0.000 1.404 91 I HN 0.129 nan 8.210 nan 0.000 0.528 92 D N 5.660 126.123 120.400 0.104 0.000 2.424 92 D HA -0.077 4.563 4.640 -0.001 0.000 0.244 92 D C 1.094 177.306 176.300 -0.147 0.000 1.134 92 D CA 0.233 54.259 54.000 0.043 0.000 0.881 92 D CB 0.997 41.799 40.800 0.003 0.000 1.191 92 D HN 0.592 nan 8.370 nan 0.000 0.445 93 E N 3.089 123.138 120.200 -0.252 0.000 2.204 93 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 93 E C 1.781 178.129 176.600 -0.420 0.000 0.990 93 E CA 0.491 56.455 56.400 -0.726 0.000 0.821 93 E CB 0.119 29.439 29.700 -0.634 0.000 0.750 93 E HN 0.504 nan 8.360 nan 0.000 0.477 94 R N 0.296 120.665 120.500 -0.219 0.000 2.127 94 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 94 R C 2.048 178.273 176.300 -0.126 0.000 1.134 94 R CA 1.082 57.092 56.100 -0.151 0.000 0.975 94 R CB 0.025 30.266 30.300 -0.098 0.000 0.865 94 R HN 0.055 nan 8.270 nan 0.000 0.447 95 R N 0.291 120.712 120.500 -0.132 0.000 2.096 95 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 95 R C 1.881 178.163 176.300 -0.030 0.000 1.127 95 R CA 1.534 57.590 56.100 -0.073 0.000 0.968 95 R CB -0.592 29.660 30.300 -0.080 0.000 0.861 95 R HN 0.341 nan 8.270 nan 0.000 0.440 96 V N -1.100 118.716 119.914 -0.164 0.000 3.110 96 V HA 0.297 4.416 4.120 -0.001 0.000 0.368 96 V C -0.187 175.927 176.094 0.033 0.000 1.332 96 V CA -0.300 61.931 62.300 -0.114 0.000 1.287 96 V CB 0.087 31.693 31.823 -0.362 0.000 1.277 96 V HN -0.095 nan 8.190 nan 0.000 0.502 97 T N 1.913 116.476 114.554 0.014 0.000 2.812 97 T HA 0.507 4.857 4.350 -0.001 0.000 0.282 97 T C -0.751 173.666 174.700 -0.473 0.000 0.990 97 T CA -0.246 61.752 62.100 -0.170 0.000 0.960 97 T CB 1.632 70.382 68.868 -0.197 0.000 0.948 97 T HN 0.348 nan 8.240 nan 0.000 0.438 98 F N 4.073 123.456 119.950 -0.945 0.000 2.543 98 F HA 0.258 4.785 4.527 0.000 0.000 0.375 98 F C 0.613 176.139 175.800 -0.456 0.000 1.075 98 F CA -0.660 56.592 58.000 -1.247 0.000 1.225 98 F CB 0.236 38.701 39.000 -0.892 0.000 1.099 98 F HN 0.527 nan 8.300 nan 0.000 0.561 99 L N 5.484 126.143 121.223 -0.941 0.000 2.556 99 L HA 0.342 4.682 4.340 -0.001 0.000 0.226 99 L C 1.310 177.819 176.870 -0.601 0.000 1.089 99 L CA 0.453 54.962 54.840 -0.551 0.000 0.864 99 L CB -0.796 41.068 42.059 -0.325 0.000 1.067 99 L HN 0.992 nan 8.230 nan 0.000 0.477 100 G N 0.413 108.422 108.800 -1.318 0.000 2.451 100 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.208 100 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.208 100 G C -0.879 173.707 174.900 -0.522 0.000 1.248 100 G CA -0.662 43.929 45.100 -0.848 0.000 0.989 100 G HN -0.058 nan 8.290 nan 0.000 0.559 101 F N 0.351 120.392 119.950 0.152 0.000 2.611 101 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 101 F C 0.007 175.891 175.800 0.140 0.000 1.061 101 F CA -0.286 57.852 58.000 0.230 0.000 0.954 101 F CB 2.014 41.239 39.000 0.376 0.000 1.301 101 F HN 0.533 nan 8.300 nan 0.000 0.482 102 D N 1.113 121.715 120.400 0.337 0.000 2.339 102 D HA 0.363 5.003 4.640 -0.001 0.000 0.256 102 D C 0.904 177.284 176.300 0.133 0.000 1.214 102 D CA 0.274 54.375 54.000 0.169 0.000 0.877 102 D CB 1.462 42.340 40.800 0.130 0.000 1.111 102 D HN 0.626 nan 8.370 nan 0.000 0.478 103 A N 4.145 127.020 122.820 0.091 0.000 1.958 103 A HA -0.163 4.157 4.320 -0.001 0.000 0.221 103 A C 2.073 179.667 177.584 0.015 0.000 1.178 103 A CA 2.189 54.259 52.037 0.055 0.000 0.642 103 A CB -0.714 18.305 19.000 0.031 0.000 0.816 103 A HN 0.665 nan 8.150 nan 0.000 0.453 104 A N -1.072 121.752 122.820 0.007 0.000 1.855 104 A HA 0.033 4.353 4.320 -0.001 0.000 0.213 104 A C 2.304 179.870 177.584 -0.030 0.000 1.195 104 A CA 2.277 54.306 52.037 -0.013 0.000 0.610 104 A CB -0.865 18.128 19.000 -0.012 0.000 0.837 104 A HN 0.837 nan 8.150 nan 0.000 0.444 105 T N -3.334 111.207 114.554 -0.021 0.000 3.023 105 T HA 0.274 4.624 4.350 -0.001 0.000 0.253 105 T C 0.487 175.123 174.700 -0.107 0.000 1.038 105 T CA 0.531 62.602 62.100 -0.049 0.000 0.962 105 T CB 0.138 68.999 68.868 -0.011 0.000 1.018 105 T HN 0.466 nan 8.240 nan 0.000 0.521 106 E N 0.569 120.719 120.200 -0.084 0.000 3.157 106 E HA 0.525 4.875 4.350 -0.001 0.000 0.203 106 E C 1.384 177.844 176.600 -0.233 0.000 0.982 106 E CA -0.209 56.065 56.400 -0.211 0.000 1.217 106 E CB 0.715 30.505 29.700 0.150 0.000 1.123 106 E HN 0.467 nan 8.360 nan 0.000 0.457 107 A N 1.060 123.764 122.820 -0.194 0.000 1.933 107 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 107 A C 2.110 179.620 177.584 -0.124 0.000 1.175 107 A CA 1.217 53.192 52.037 -0.103 0.000 0.628 107 A CB -0.155 18.796 19.000 -0.081 0.000 0.814 107 A HN 0.147 nan 8.150 nan 0.000 0.444 108 R N -1.601 118.740 120.500 -0.265 0.000 2.096 108 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 108 R C 1.950 178.220 176.300 -0.050 0.000 1.127 108 R CA 1.722 57.711 56.100 -0.185 0.000 0.968 108 R CB -0.457 29.685 30.300 -0.263 0.000 0.861 108 R HN 0.651 nan 8.270 nan 0.000 0.440 109 Y N 0.230 120.395 120.300 -0.224 0.000 2.184 109 Y HA -0.101 4.448 4.550 -0.001 0.000 0.290 109 Y C 2.063 177.879 175.900 -0.140 0.000 1.129 109 Y CA 0.079 57.926 58.100 -0.420 0.000 1.144 109 Y CB -1.026 36.752 38.460 -1.137 0.000 0.995 109 Y HN 0.005 nan 8.280 nan 0.000 0.513 110 L N 0.568 121.903 121.223 0.187 0.000 2.043 110 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 110 L C 2.359 179.403 176.870 0.290 0.000 1.075 110 L CA 2.305 57.361 54.840 0.359 0.000 0.752 110 L CB -1.311 40.926 42.059 0.297 0.000 0.891 110 L HN 0.218 nan 8.230 nan 0.000 0.432 111 G N -2.008 106.914 108.800 0.203 0.000 2.422 111 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.218 111 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.218 111 G C 1.563 176.625 174.900 0.270 0.000 1.146 111 G CA 0.977 46.196 45.100 0.198 0.000 0.769 111 G HN 0.520 nan 8.290 nan 0.000 0.547 112 Y N 0.946 121.325 120.300 0.132 0.000 2.263 112 Y HA -0.027 4.522 4.550 -0.001 0.000 0.292 112 Y C 2.879 178.915 175.900 0.227 0.000 1.130 112 Y CA 0.883 59.074 58.100 0.153 0.000 1.179 112 Y CB -0.236 38.281 38.460 0.094 0.000 0.998 112 Y HN 0.042 nan 8.280 nan 0.000 0.532 113 V N 0.427 120.511 119.914 0.283 0.000 2.252 113 V HA -0.380 3.740 4.120 -0.001 0.000 0.249 113 V C 2.397 178.538 176.094 0.079 0.000 1.056 113 V CA 2.471 64.868 62.300 0.160 0.000 1.022 113 V CB -0.562 31.442 31.823 0.301 0.000 0.641 113 V HN 0.316 nan 8.190 nan 0.000 0.445 114 R N -1.197 119.418 120.500 0.193 0.000 2.096 114 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 114 R C 2.196 178.583 176.300 0.145 0.000 1.127 114 R CA 1.951 58.171 56.100 0.200 0.000 0.968 114 R CB -0.494 29.948 30.300 0.236 0.000 0.861 114 R HN 0.567 nan 8.270 nan 0.000 0.440 115 F N 0.845 120.784 119.950 -0.019 0.000 2.102 115 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 115 F C 2.079 177.783 175.800 -0.160 0.000 1.105 115 F CA 1.381 59.336 58.000 -0.075 0.000 1.239 115 F CB 0.009 38.962 39.000 -0.078 0.000 0.991 115 F HN -0.101 nan 8.300 nan 0.000 0.474 116 M N -0.050 119.482 119.600 -0.114 0.000 2.117 116 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 116 M C 2.151 178.323 176.300 -0.212 0.000 1.065 116 M CA 1.247 56.408 55.300 -0.233 0.000 1.114 116 M CB -1.363 31.100 32.600 -0.228 0.000 1.361 116 M HN 0.114 nan 8.290 nan 0.000 0.408 117 V N 0.601 120.441 119.914 -0.124 0.000 2.302 117 V HA -0.171 3.948 4.120 -0.001 0.000 0.243 117 V C 2.024 178.077 176.094 -0.068 0.000 1.036 117 V CA 1.446 63.706 62.300 -0.065 0.000 1.020 117 V CB -0.712 31.148 31.823 0.061 0.000 0.657 117 V HN 0.389 nan 8.190 nan 0.000 0.453 118 N N -0.135 118.532 118.700 -0.056 0.000 2.333 118 N HA -0.021 4.718 4.740 -0.001 0.000 0.178 118 N C 1.538 176.959 175.510 -0.148 0.000 1.018 118 N CA 1.013 54.031 53.050 -0.054 0.000 0.882 118 N CB 0.239 38.733 38.487 0.011 0.000 0.984 118 N HN 0.362 nan 8.380 nan 0.000 0.434 119 V N 1.016 120.742 119.914 -0.314 0.000 2.627 119 V HA 0.063 4.183 4.120 -0.001 0.000 0.239 119 V C 1.824 177.661 176.094 -0.428 0.000 1.077 119 V CA 0.799 62.839 62.300 -0.434 0.000 1.103 119 V CB -0.051 31.293 31.823 -0.797 0.000 0.802 119 V HN 0.062 nan 8.190 nan 0.000 0.482 120 E N 0.704 120.594 120.200 -0.517 0.000 2.285 120 E HA 0.048 4.398 4.350 -0.001 0.000 0.194 120 E C 1.821 178.278 176.600 -0.238 0.000 0.997 120 E CA 0.997 57.190 56.400 -0.345 0.000 0.845 120 E CB -0.115 29.393 29.700 -0.321 0.000 0.782 120 E HN 0.674 nan 8.360 nan 0.000 0.491 121 G N 2.010 110.680 108.800 -0.218 0.000 2.132 121 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.234 121 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.234 121 G C 0.289 175.066 174.900 -0.205 0.000 0.989 121 G CA 0.415 45.416 45.100 -0.164 0.000 0.676 121 G HN 0.244 nan 8.290 nan 0.000 0.522 122 R N -0.881 119.452 120.500 -0.278 0.000 2.459 122 R HA 0.535 4.875 4.340 -0.001 0.000 0.281 122 R C 0.869 176.906 176.300 -0.439 0.000 1.050 122 R CA -0.497 55.318 56.100 -0.474 0.000 1.055 122 R CB 0.111 30.055 30.300 -0.594 0.000 1.045 122 R HN 0.588 nan 8.270 nan 0.000 0.495 123 Y N 0.346 120.419 120.300 -0.377 0.000 3.589 123 Y HA -0.299 4.251 4.550 -0.000 0.000 0.218 123 Y C 1.384 177.124 175.900 -0.266 0.000 1.234 123 Y CA 0.667 58.404 58.100 -0.604 0.000 1.576 123 Y CB -2.004 35.710 38.460 -1.243 0.000 1.487 123 Y HN 0.809 nan 8.280 nan 0.000 0.616 124 T N -5.212 109.368 114.554 0.042 0.000 3.035 124 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 124 T C 1.081 175.982 174.700 0.335 0.000 1.109 124 T CA 1.650 63.861 62.100 0.184 0.000 1.119 124 T CB -0.203 68.759 68.868 0.157 0.000 0.900 124 T HN 0.731 nan 8.240 nan 0.000 0.503 125 H N -0.466 118.695 119.070 0.152 0.000 2.551 125 H HA 0.214 4.770 4.556 -0.000 0.000 0.266 125 H C -0.164 175.362 175.328 0.330 0.000 0.977 125 H CA -0.473 55.695 56.048 0.200 0.000 1.163 125 H CB 0.001 29.866 29.762 0.172 0.000 1.381 125 H HN 0.288 nan 8.280 nan 0.000 0.581 126 F N 2.162 122.257 119.950 0.242 0.000 2.572 126 F HA -0.061 4.466 4.527 -0.000 0.000 0.370 126 F C 1.021 176.913 175.800 0.153 0.000 1.103 126 F CA -0.749 57.377 58.000 0.211 0.000 1.286 126 F CB 0.086 39.296 39.000 0.350 0.000 1.105 126 F HN 0.059 nan 8.300 nan 0.000 0.583 127 D N 2.881 123.370 120.400 0.149 0.000 2.346 127 D HA 0.327 4.967 4.640 -0.001 0.000 0.260 127 D C -0.003 176.220 176.300 -0.129 0.000 1.252 127 D CA -0.075 53.919 54.000 -0.010 0.000 0.895 127 D CB 0.573 41.324 40.800 -0.082 0.000 1.097 127 D HN 0.601 nan 8.370 nan 0.000 0.489 128 A N 3.169 125.781 122.820 -0.347 0.000 2.310 128 A HA 0.605 4.924 4.320 -0.001 0.000 0.260 128 A C 1.153 178.357 177.584 -0.633 0.000 1.112 128 A CA 0.009 51.409 52.037 -1.062 0.000 0.804 128 A CB -0.062 18.442 19.000 -0.827 0.000 1.081 128 A HN 0.614 nan 8.150 nan 0.000 0.499 129 G N -1.379 107.051 108.800 -0.617 0.000 2.529 129 G HA2 0.318 4.278 3.960 -0.001 0.000 0.277 129 G HA3 0.318 4.278 3.960 -0.001 0.000 0.277 129 G C 1.048 175.787 174.900 -0.269 0.000 1.383 129 G CA 0.622 45.535 45.100 -0.311 0.000 1.050 129 G HN 1.341 nan 8.290 nan 0.000 0.526 130 T N -3.697 110.691 114.554 -0.277 0.000 3.148 130 T HA 0.096 4.446 4.350 -0.001 0.000 0.253 130 T C 0.808 175.118 174.700 -0.650 0.000 1.134 130 T CA 1.061 62.908 62.100 -0.421 0.000 1.051 130 T CB -0.281 68.308 68.868 -0.463 0.000 0.959 130 T HN 0.545 nan 8.240 nan 0.000 0.525 131 H N -0.174 118.838 119.070 -0.097 0.000 2.777 131 H HA 0.492 5.047 4.556 -0.001 0.000 0.244 131 H C 1.229 176.525 175.328 -0.053 0.000 1.185 131 H CA -0.428 55.586 56.048 -0.057 0.000 0.945 131 H CB 0.406 30.151 29.762 -0.028 0.000 1.994 131 H HN 0.357 nan 8.280 nan 0.000 0.638 132 G N 0.773 109.523 108.800 -0.082 0.000 2.338 132 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.296 132 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.296 132 G C 0.097 175.047 174.900 0.084 0.000 1.040 132 G CA 0.543 45.585 45.100 -0.097 0.000 1.004 132 G HN 0.515 nan 8.290 nan 0.000 0.509 133 F N -2.844 117.152 119.950 0.077 0.000 2.795 133 F HA -0.179 4.348 4.527 0.000 0.000 0.297 133 F C 0.949 176.786 175.800 0.062 0.000 0.699 133 F CA 0.540 58.565 58.000 0.042 0.000 1.384 133 F CB -1.972 37.115 39.000 0.145 0.000 1.672 133 F HN 0.606 nan 8.300 nan 0.000 0.345 134 N N 1.429 120.247 118.700 0.197 0.000 2.448 134 N HA 0.550 5.290 4.740 -0.001 0.000 0.250 134 N C 0.952 176.508 175.510 0.077 0.000 1.136 134 N CA 0.671 53.810 53.050 0.149 0.000 0.953 134 N CB 0.986 39.536 38.487 0.105 0.000 1.251 134 N HN 0.270 nan 8.380 nan 0.000 0.502 135 A N 3.303 126.152 122.820 0.048 0.000 2.070 135 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 135 A C 0.957 178.535 177.584 -0.009 0.000 1.159 135 A CA 1.193 53.219 52.037 -0.017 0.000 0.656 135 A CB -0.543 18.415 19.000 -0.070 0.000 0.800 135 A HN 0.870 nan 8.150 nan 0.000 0.453 136 Q N -1.860 117.943 119.800 0.004 0.000 2.468 136 Q HA -0.182 4.157 4.340 -0.001 0.000 0.256 136 Q C 0.135 176.130 176.000 -0.008 0.000 0.984 136 Q CA 1.041 56.833 55.803 -0.018 0.000 1.110 136 Q CB -2.524 26.180 28.738 -0.057 0.000 1.527 136 Q HN 0.635 nan 8.270 nan 0.000 0.535 137 T N -1.295 113.262 114.554 0.005 0.000 2.942 137 T HA 0.494 4.844 4.350 -0.001 0.000 0.327 137 T C -2.898 171.819 174.700 0.029 0.000 1.360 137 T CA -1.756 60.348 62.100 0.006 0.000 1.055 137 T CB 1.818 70.675 68.868 -0.018 0.000 1.261 137 T HN -0.240 nan 8.240 nan 0.000 0.485 138 P HA 0.247 nan 4.420 nan 0.000 0.268 138 P C 0.137 177.467 177.300 0.050 0.000 1.204 138 P CA -0.144 63.022 63.100 0.109 0.000 0.768 138 P CB 0.340 32.105 31.700 0.108 0.000 0.842 139 M N 0.643 120.299 119.600 0.094 0.000 2.251 139 M HA 0.064 4.543 4.480 -0.001 0.000 0.308 139 M C 1.608 177.844 176.300 -0.107 0.000 0.967 139 M CA 0.219 55.363 55.300 -0.261 0.000 1.103 139 M CB -0.824 31.352 32.600 -0.705 0.000 1.815 139 M HN 0.496 nan 8.290 nan 0.000 0.623 140 W N 2.885 124.315 121.300 0.218 0.000 2.302 140 W HA -0.249 4.411 4.660 -0.001 0.000 0.320 140 W C 1.426 178.049 176.519 0.174 0.000 1.241 140 W CA 2.174 59.723 57.345 0.340 0.000 1.264 140 W CB -0.192 29.491 29.460 0.372 0.000 1.154 140 W HN 0.332 nan 8.180 nan 0.000 0.483 141 E N 0.000 120.330 120.200 0.216 0.000 2.077 141 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 141 E C 2.150 178.729 176.600 -0.034 0.000 0.989 141 E CA 1.576 58.024 56.400 0.080 0.000 0.800 141 E CB -0.257 29.520 29.700 0.128 0.000 0.746 141 E HN 0.363 nan 8.360 nan 0.000 0.452 142 K N 0.134 120.483 120.400 -0.086 0.000 2.026 142 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 142 K C 2.085 178.650 176.600 -0.059 0.000 1.048 142 K CA 1.346 57.563 56.287 -0.116 0.000 0.929 142 K CB -0.281 32.088 32.500 -0.217 0.000 0.713 142 K HN 0.158 nan 8.250 nan 0.000 0.439 143 Y N 1.929 122.187 120.300 -0.069 0.000 2.274 143 Y HA -0.152 4.398 4.550 -0.001 0.000 0.290 143 Y C 2.505 178.303 175.900 -0.169 0.000 1.145 143 Y CA 0.796 58.836 58.100 -0.100 0.000 1.203 143 Y CB -0.512 37.894 38.460 -0.091 0.000 0.984 143 Y HN 0.083 nan 8.280 nan 0.000 0.533 144 Q N 0.202 119.934 119.800 -0.113 0.000 2.084 144 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 144 Q C 2.321 178.308 176.000 -0.022 0.000 0.978 144 Q CA 1.264 56.989 55.803 -0.132 0.000 0.844 144 Q CB -0.515 28.116 28.738 -0.179 0.000 0.898 144 Q HN 0.467 nan 8.270 nan 0.000 0.426 145 R N -0.237 120.256 120.500 -0.012 0.000 2.096 145 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 145 R C 2.418 178.726 176.300 0.014 0.000 1.127 145 R CA 1.268 57.372 56.100 0.007 0.000 0.968 145 R CB -0.166 30.135 30.300 0.003 0.000 0.861 145 R HN 0.268 nan 8.270 nan 0.000 0.440 146 M N 0.249 119.856 119.600 0.012 0.000 2.099 146 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 146 M C 2.210 178.513 176.300 0.004 0.000 1.067 146 M CA 1.622 56.912 55.300 -0.016 0.000 1.124 146 M CB -0.286 32.287 32.600 -0.046 0.000 1.353 146 M HN 0.122 nan 8.290 nan 0.000 0.410 147 L N 0.162 121.405 121.223 0.034 0.000 2.043 147 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 147 L C 2.231 179.200 176.870 0.164 0.000 1.075 147 L CA 1.015 55.929 54.840 0.124 0.000 0.752 147 L CB -0.943 41.223 42.059 0.178 0.000 0.891 147 L HN 0.370 nan 8.230 nan 0.000 0.432 148 N N -0.325 118.446 118.700 0.119 0.000 2.149 148 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 148 N C 1.804 177.362 175.510 0.080 0.000 1.019 148 N CA 1.307 54.421 53.050 0.106 0.000 0.857 148 N CB -0.304 38.221 38.487 0.064 0.000 0.997 148 N HN 0.131 nan 8.380 nan 0.000 0.426 149 V N -0.546 119.404 119.914 0.061 0.000 2.323 149 V HA -0.158 3.962 4.120 -0.001 0.000 0.244 149 V C 2.000 178.133 176.094 0.064 0.000 1.041 149 V CA 1.162 63.490 62.300 0.047 0.000 1.025 149 V CB -0.625 31.214 31.823 0.028 0.000 0.656 149 V HN 0.379 nan 8.190 nan 0.000 0.451 150 W N 1.096 122.289 121.300 -0.179 0.000 2.333 150 W HA -0.190 4.470 4.660 0.000 0.000 0.316 150 W C 2.631 178.992 176.519 -0.262 0.000 1.215 150 W CA 1.958 59.134 57.345 -0.281 0.000 1.278 150 W CB -0.622 28.579 29.460 -0.432 0.000 1.154 150 W HN 0.335 nan 8.180 nan 0.000 0.486 151 H N -0.397 118.588 119.070 -0.141 0.000 2.545 151 H HA 0.093 4.649 4.556 -0.000 0.000 0.282 151 H C 2.001 177.218 175.328 -0.185 0.000 1.020 151 H CA 1.379 57.245 56.048 -0.304 0.000 1.243 151 H CB -0.845 28.800 29.762 -0.195 0.000 1.377 151 H HN 0.271 nan 8.280 nan 0.000 0.581 152 A N 0.305 123.117 122.820 -0.014 0.000 2.208 152 A HA 0.030 4.350 4.320 -0.001 0.000 0.209 152 A C 1.173 178.736 177.584 -0.035 0.000 1.161 152 A CA -0.174 51.855 52.037 -0.013 0.000 0.782 152 A CB -0.201 18.804 19.000 0.008 0.000 0.816 152 A HN 0.262 nan 8.150 nan 0.000 0.477 153 C N 1.996 121.254 119.300 -0.070 0.000 2.566 153 C HA 0.249 4.709 4.460 -0.001 0.000 0.393 153 C C -0.336 174.610 174.990 -0.073 0.000 1.309 153 C CA -0.755 58.227 59.018 -0.061 0.000 1.801 153 C CB 0.425 28.130 27.740 -0.059 0.000 2.493 153 C HN 0.499 nan 8.230 nan 0.000 0.575 154 P HA -0.162 nan 4.420 nan 0.000 0.216 154 P C 0.428 177.718 177.300 -0.017 0.000 1.150 154 P CA 1.351 64.437 63.100 -0.023 0.000 0.837 154 P CB 0.404 32.101 31.700 -0.006 0.000 0.786 155 R N -0.035 120.464 120.500 -0.001 0.000 2.514 155 R HA 0.214 4.554 4.340 -0.001 0.000 0.301 155 R C 1.315 177.613 176.300 -0.002 0.000 0.962 155 R CA -0.327 55.794 56.100 0.036 0.000 0.882 155 R CB 1.084 31.436 30.300 0.087 0.000 1.143 155 R HN -0.019 nan 8.270 nan 0.000 0.452 156 Q N 2.235 122.030 119.800 -0.008 0.000 2.317 156 Q HA 0.098 4.438 4.340 -0.001 0.000 0.220 156 Q C -0.421 175.463 176.000 -0.192 0.000 0.873 156 Q CA 0.426 56.103 55.803 -0.210 0.000 0.936 156 Q CB 0.913 29.247 28.738 -0.673 0.000 1.105 156 Q HN 0.486 nan 8.270 nan 0.000 0.520 157 Y N -0.063 120.284 120.300 0.079 0.000 2.528 157 Y HA 0.327 4.876 4.550 -0.000 0.000 0.335 157 Y C 0.132 175.992 175.900 -0.067 0.000 1.093 157 Y CA -1.052 57.011 58.100 -0.063 0.000 1.134 157 Y CB 0.926 39.296 38.460 -0.150 0.000 1.253 157 Y HN 0.110 nan 8.280 nan 0.000 0.478 158 H N 0.475 119.652 119.070 0.179 0.000 2.827 158 H HA -0.150 4.405 4.556 -0.001 0.000 0.330 158 H C -1.172 174.197 175.328 0.069 0.000 1.236 158 H CA 0.050 56.160 56.048 0.103 0.000 1.165 158 H CB -1.693 28.130 29.762 0.101 0.000 1.532 158 H HN 0.519 nan 8.280 nan 0.000 0.434 159 L N 0.968 122.242 121.223 0.084 0.000 2.395 159 L HA 0.203 4.543 4.340 -0.001 0.000 0.269 159 L C 1.341 178.243 176.870 0.053 0.000 1.133 159 L CA -0.223 54.654 54.840 0.061 0.000 0.812 159 L CB 1.042 43.118 42.059 0.028 0.000 1.125 159 L HN 0.420 nan 8.230 nan 0.000 0.452 160 S N 1.427 117.152 115.700 0.043 0.000 2.600 160 S HA 0.267 4.737 4.470 -0.001 0.000 0.265 160 S C 1.023 175.637 174.600 0.023 0.000 1.325 160 S CA -0.171 58.046 58.200 0.029 0.000 1.002 160 S CB 1.441 64.655 63.200 0.023 0.000 0.921 160 S HN 0.702 nan 8.310 nan 0.000 0.554 161 A N 1.167 123.997 122.820 0.016 0.000 2.066 161 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 161 A C 2.130 179.726 177.584 0.019 0.000 1.157 161 A CA 1.207 53.258 52.037 0.022 0.000 0.670 161 A CB -1.143 17.865 19.000 0.014 0.000 0.804 161 A HN 0.974 nan 8.150 nan 0.000 0.453 162 N N -0.094 118.614 118.700 0.014 0.000 2.058 162 N HA -0.204 4.536 4.740 -0.001 0.000 0.191 162 N C 1.654 177.170 175.510 0.010 0.000 1.037 162 N CA 1.698 54.754 53.050 0.011 0.000 0.848 162 N CB -0.171 38.321 38.487 0.010 0.000 1.021 162 N HN 0.637 nan 8.380 nan 0.000 0.422 163 E N 0.648 120.856 120.200 0.013 0.000 2.058 163 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 163 E C 2.232 178.834 176.600 0.003 0.000 0.997 163 E CA 1.193 57.601 56.400 0.014 0.000 0.801 163 E CB -0.133 29.581 29.700 0.024 0.000 0.746 163 E HN 0.463 nan 8.360 nan 0.000 0.450 164 I N 1.626 122.196 120.570 0.001 0.000 2.194 164 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 164 I C 2.155 178.256 176.117 -0.025 0.000 1.093 164 I CA 0.920 62.208 61.300 -0.020 0.000 1.355 164 I CB -0.371 37.639 38.000 0.017 0.000 1.046 164 I HN 0.145 nan 8.210 nan 0.000 0.413 165 N N 0.458 119.156 118.700 -0.004 0.000 2.216 165 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 165 N C 1.864 177.366 175.510 -0.012 0.000 1.017 165 N CA 1.101 54.149 53.050 -0.004 0.000 0.861 165 N CB -0.162 38.330 38.487 0.007 0.000 0.986 165 N HN 0.497 nan 8.380 nan 0.000 0.428 166 Q N 0.436 120.231 119.800 -0.008 0.000 2.124 166 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 166 Q C 2.061 178.050 176.000 -0.017 0.000 0.977 166 Q CA 0.953 56.752 55.803 -0.007 0.000 0.850 166 Q CB 0.001 28.740 28.738 0.001 0.000 0.901 166 Q HN 0.405 nan 8.270 nan 0.000 0.429 167 I N 1.060 121.610 120.570 -0.033 0.000 2.133 167 I HA -0.256 3.914 4.170 -0.001 0.000 0.238 167 I C 2.463 178.530 176.117 -0.083 0.000 1.074 167 I CA 1.069 62.330 61.300 -0.065 0.000 1.342 167 I CB -0.496 37.436 38.000 -0.114 0.000 1.053 167 I HN 0.267 nan 8.210 nan 0.000 0.404 168 I N -0.421 120.094 120.570 -0.093 0.000 2.335 168 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 168 I C 1.283 177.380 176.117 -0.034 0.000 1.129 168 I CA 1.768 63.025 61.300 -0.071 0.000 1.402 168 I CB -0.724 37.235 38.000 -0.068 0.000 1.069 168 I HN 0.265 nan 8.210 nan 0.000 0.424 169 N N 2.108 120.793 118.700 -0.025 0.000 2.383 169 N HA 0.258 4.998 4.740 -0.001 0.000 0.192 169 N C 0.769 176.272 175.510 -0.011 0.000 1.141 169 N CA 0.583 53.624 53.050 -0.014 0.000 0.851 169 N CB 0.065 38.547 38.487 -0.009 0.000 0.976 169 N HN 0.532 nan 8.380 nan 0.000 0.465 170 A N 0.000 122.812 122.820 -0.014 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 170 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 170 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486