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_C 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 0.000 175.985 176.000 -0.025 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 3 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 4 E N 1.838 122.020 120.200 -0.031 0.000 2.765 4 E HA -0.025 4.325 4.350 -0.000 0.000 0.256 4 E C -0.202 176.382 176.600 -0.026 0.000 0.935 4 E CA 0.324 56.708 56.400 -0.025 0.000 0.954 4 E CB 0.655 30.338 29.700 -0.029 0.000 0.908 4 E HN 0.433 nan 8.360 nan 0.000 0.500 5 S N 2.823 118.518 115.700 -0.008 0.000 2.573 5 S HA -0.055 4.415 4.470 -0.000 0.000 0.277 5 S C 1.545 176.144 174.600 -0.000 0.000 1.346 5 S CA 0.212 58.416 58.200 0.005 0.000 1.034 5 S CB 0.952 64.162 63.200 0.017 0.000 0.879 5 S HN 0.714 nan 8.310 nan 0.000 0.528 6 T N 3.170 117.733 114.554 0.015 0.000 2.803 6 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 6 T C 1.781 176.494 174.700 0.022 0.000 1.052 6 T CA 1.740 63.851 62.100 0.018 0.000 1.136 6 T CB -0.470 68.433 68.868 0.057 0.000 0.864 6 T HN 0.690 nan 8.240 nan 0.000 0.467 7 M N 0.804 120.421 119.600 0.028 0.000 2.358 7 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 7 M C 1.939 178.249 176.300 0.016 0.000 1.064 7 M CA 1.422 56.738 55.300 0.027 0.000 1.093 7 M CB -0.353 32.265 32.600 0.030 0.000 1.401 7 M HN 0.358 nan 8.290 nan 0.000 0.440 8 E N 0.594 120.799 120.200 0.008 0.000 2.479 8 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 8 E C 0.446 177.044 176.600 -0.004 0.000 1.049 8 E CA -0.324 56.077 56.400 0.001 0.000 0.870 8 E CB 0.047 29.745 29.700 -0.003 0.000 0.944 8 E HN 0.518 nan 8.360 nan 0.000 0.492 9 M N 0.768 120.366 119.600 -0.004 0.000 2.252 9 M HA 0.089 4.569 4.480 -0.000 0.000 0.333 9 M C 0.556 176.852 176.300 -0.007 0.000 1.111 9 M CA 0.015 55.309 55.300 -0.009 0.000 1.140 9 M CB 0.324 32.919 32.600 -0.008 0.000 1.538 9 M HN -0.179 nan 8.290 nan 0.000 0.448 10 T N -0.113 114.435 114.554 -0.011 0.000 2.828 10 T HA 0.219 4.569 4.350 -0.000 0.000 0.290 10 T C 0.828 175.524 174.700 -0.007 0.000 1.019 10 T CA -0.497 61.597 62.100 -0.009 0.000 1.031 10 T CB 0.564 69.424 68.868 -0.012 0.000 1.001 10 T HN 0.785 nan 8.240 nan 0.000 0.531 11 N N 0.968 119.664 118.700 -0.006 0.000 2.223 11 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 11 N C 2.184 177.689 175.510 -0.008 0.000 1.016 11 N CA 1.467 54.514 53.050 -0.006 0.000 0.863 11 N CB -1.008 37.476 38.487 -0.006 0.000 0.983 11 N HN 0.834 nan 8.380 nan 0.000 0.429 12 A N 0.988 123.802 122.820 -0.011 0.000 1.908 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 12 A C 2.128 179.702 177.584 -0.017 0.000 1.181 12 A CA 1.444 53.473 52.037 -0.014 0.000 0.627 12 A CB -0.595 18.395 19.000 -0.015 0.000 0.818 12 A HN 0.363 nan 8.150 nan 0.000 0.445 13 Q N -0.860 118.930 119.800 -0.017 0.000 2.119 13 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 13 Q C 2.315 178.309 176.000 -0.011 0.000 0.972 13 Q CA 1.100 56.891 55.803 -0.020 0.000 0.847 13 Q CB -0.160 28.564 28.738 -0.023 0.000 0.903 13 Q HN 0.532 nan 8.270 nan 0.000 0.433 14 R N 0.392 120.891 120.500 -0.002 0.000 2.091 14 R HA -0.148 4.191 4.340 -0.000 0.000 0.238 14 R C 2.260 178.566 176.300 0.010 0.000 1.136 14 R CA 0.958 57.064 56.100 0.011 0.000 0.959 14 R CB -0.709 29.595 30.300 0.007 0.000 0.856 14 R HN 0.233 nan 8.270 nan 0.000 0.437 15 L N 1.189 122.410 121.223 -0.002 0.000 2.056 15 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 15 L C 2.198 179.059 176.870 -0.016 0.000 1.078 15 L CA 1.362 56.199 54.840 -0.005 0.000 0.749 15 L CB -0.344 41.710 42.059 -0.009 0.000 0.901 15 L HN 0.037 nan 8.230 nan 0.000 0.433 16 I N -1.025 119.529 120.570 -0.026 0.000 2.163 16 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 16 I C 2.383 178.456 176.117 -0.073 0.000 1.085 16 I CA 1.539 62.810 61.300 -0.047 0.000 1.347 16 I CB -0.374 37.597 38.000 -0.049 0.000 1.044 16 I HN 0.250 nan 8.210 nan 0.000 0.408 17 L N -0.269 120.920 121.223 -0.057 0.000 2.017 17 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 17 L C 2.774 179.615 176.870 -0.047 0.000 1.073 17 L CA 1.551 56.337 54.840 -0.090 0.000 0.745 17 L CB -0.621 41.456 42.059 0.030 0.000 0.894 17 L HN 0.252 nan 8.230 nan 0.000 0.432 18 S N 0.137 115.873 115.700 0.059 0.000 2.365 18 S HA -0.215 4.254 4.470 -0.000 0.000 0.225 18 S C 1.878 176.507 174.600 0.047 0.000 1.039 18 S CA 1.879 60.142 58.200 0.105 0.000 1.033 18 S CB -0.256 62.980 63.200 0.062 0.000 0.887 18 S HN 0.440 nan 8.310 nan 0.000 0.447 19 N N 1.200 119.890 118.700 -0.015 0.000 2.120 19 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 19 N C 1.937 177.393 175.510 -0.090 0.000 1.024 19 N CA 1.235 54.262 53.050 -0.039 0.000 0.852 19 N CB -0.595 37.865 38.487 -0.044 0.000 1.003 19 N HN 0.624 nan 8.380 nan 0.000 0.424 20 Q N -0.452 119.242 119.800 -0.178 0.000 2.096 20 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 20 Q C 1.561 177.364 176.000 -0.328 0.000 0.982 20 Q CA 1.288 56.913 55.803 -0.295 0.000 0.850 20 Q CB -0.268 28.210 28.738 -0.433 0.000 0.901 20 Q HN 0.476 nan 8.270 nan 0.000 0.422 21 Y N 0.973 121.224 120.300 -0.082 0.000 2.333 21 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 21 Y C 2.046 177.889 175.900 -0.094 0.000 1.144 21 Y CA 0.928 58.970 58.100 -0.097 0.000 1.228 21 Y CB -0.101 38.369 38.460 0.016 0.000 0.985 21 Y HN 0.020 nan 8.280 nan 0.000 0.542 22 K N -0.523 119.913 120.400 0.060 0.000 2.057 22 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 22 K C 2.067 178.652 176.600 -0.024 0.000 1.050 22 K CA 1.585 57.889 56.287 0.029 0.000 0.935 22 K CB -0.243 32.270 32.500 0.021 0.000 0.715 22 K HN 0.292 nan 8.250 nan 0.000 0.439 23 M N 0.163 119.720 119.600 -0.073 0.000 2.175 23 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 23 M C 2.254 178.473 176.300 -0.134 0.000 1.063 23 M CA 1.543 56.789 55.300 -0.089 0.000 1.119 23 M CB -0.263 32.277 32.600 -0.101 0.000 1.377 23 M HN 0.175 nan 8.290 nan 0.000 0.415 24 M N -0.601 118.845 119.600 -0.256 0.000 2.108 24 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 24 M C 2.063 178.172 176.300 -0.317 0.000 1.066 24 M CA 1.683 56.698 55.300 -0.475 0.000 1.107 24 M CB -0.762 31.238 32.600 -1.000 0.000 1.356 24 M HN 0.242 nan 8.290 nan 0.000 0.406 25 T N 0.704 115.194 114.554 -0.107 0.000 2.720 25 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 25 T C 1.742 176.489 174.700 0.079 0.000 1.037 25 T CA 1.486 63.672 62.100 0.142 0.000 1.144 25 T CB -0.227 68.734 68.868 0.154 0.000 0.864 25 T HN 0.386 nan 8.240 nan 0.000 0.444 26 M N 0.306 119.919 119.600 0.021 0.000 2.117 26 M HA -0.002 4.478 4.480 -0.000 0.000 0.262 26 M C 2.132 178.444 176.300 0.020 0.000 1.065 26 M CA 1.593 56.904 55.300 0.018 0.000 1.114 26 M CB -0.491 32.108 32.600 -0.002 0.000 1.361 26 M HN 0.179 nan 8.290 nan 0.000 0.408 27 L N -1.088 120.137 121.223 0.004 0.000 2.209 27 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 27 L C 0.529 177.428 176.870 0.048 0.000 1.094 27 L CA 0.521 55.367 54.840 0.010 0.000 0.790 27 L CB 0.009 42.055 42.059 -0.020 0.000 0.932 27 L HN 0.192 nan 8.230 nan 0.000 0.447 28 D N -0.817 119.642 120.400 0.097 0.000 2.656 28 D HA 0.128 4.768 4.640 -0.000 0.000 0.303 28 D C -1.737 174.687 176.300 0.207 0.000 1.199 28 D CA -1.726 52.375 54.000 0.168 0.000 0.797 28 D CB 0.735 41.686 40.800 0.252 0.000 1.170 28 D HN -0.120 nan 8.370 nan 0.000 0.509 29 P HA -0.135 nan 4.420 nan 0.000 0.221 29 P C 1.285 178.632 177.300 0.079 0.000 1.145 29 P CA 0.712 63.877 63.100 0.107 0.000 0.795 29 P CB 0.267 32.007 31.700 0.067 0.000 0.775 30 A N 0.375 123.232 122.820 0.062 0.000 1.972 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 30 A C 1.889 179.465 177.584 -0.013 0.000 1.169 30 A CA 1.344 53.396 52.037 0.024 0.000 0.635 30 A CB -1.008 18.006 19.000 0.022 0.000 0.810 30 A HN 0.169 nan 8.150 nan 0.000 0.446 31 N N -0.173 118.511 118.700 -0.025 0.000 2.279 31 N HA 0.289 5.029 4.740 -0.000 0.000 0.226 31 N C 1.321 176.646 175.510 -0.308 0.000 1.126 31 N CA 0.683 53.594 53.050 -0.231 0.000 0.846 31 N CB 0.334 38.571 38.487 -0.417 0.000 1.050 31 N HN 0.441 nan 8.380 nan 0.000 0.502 32 A N 1.077 123.876 122.820 -0.035 0.000 1.948 32 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 32 A C 2.135 179.710 177.584 -0.016 0.000 1.177 32 A CA 1.519 53.594 52.037 0.064 0.000 0.636 32 A CB -0.337 18.710 19.000 0.078 0.000 0.815 32 A HN 0.426 nan 8.150 nan 0.000 0.449 33 E N -0.453 119.702 120.200 -0.076 0.000 2.077 33 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 33 E C 2.291 178.820 176.600 -0.117 0.000 0.989 33 E CA 1.256 57.611 56.400 -0.074 0.000 0.800 33 E CB -0.167 29.490 29.700 -0.072 0.000 0.746 33 E HN 0.641 nan 8.360 nan 0.000 0.452 34 R N -0.685 119.681 120.500 -0.224 0.000 2.081 34 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 34 R C 2.003 178.171 176.300 -0.221 0.000 1.131 34 R CA 1.750 57.691 56.100 -0.265 0.000 0.960 34 R CB -0.340 29.729 30.300 -0.385 0.000 0.856 34 R HN 0.244 nan 8.270 nan 0.000 0.436 35 Y N 0.202 120.473 120.300 -0.048 0.000 2.263 35 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 35 Y C 2.475 178.286 175.900 -0.149 0.000 1.130 35 Y CA 1.185 59.240 58.100 -0.076 0.000 1.179 35 Y CB -0.567 37.959 38.460 0.110 0.000 0.998 35 Y HN 0.090 nan 8.280 nan 0.000 0.532 36 R N 1.231 121.767 120.500 0.059 0.000 2.092 36 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 36 R C 2.355 178.626 176.300 -0.048 0.000 1.119 36 R CA 1.462 57.572 56.100 0.017 0.000 0.970 36 R CB -0.424 29.890 30.300 0.024 0.000 0.864 36 R HN 0.295 nan 8.270 nan 0.000 0.440 37 R N 0.048 120.505 120.500 -0.071 0.000 2.083 37 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 37 R C 2.076 178.299 176.300 -0.130 0.000 1.137 37 R CA 1.906 57.961 56.100 -0.076 0.000 0.951 37 R CB -0.419 29.841 30.300 -0.067 0.000 0.851 37 R HN 0.316 nan 8.270 nan 0.000 0.434 38 L N 0.586 121.654 121.223 -0.257 0.000 2.046 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 38 L C 2.915 179.563 176.870 -0.370 0.000 1.077 38 L CA 1.548 56.135 54.840 -0.421 0.000 0.747 38 L CB -0.566 40.973 42.059 -0.868 0.000 0.896 38 L HN 0.408 nan 8.230 nan 0.000 0.432 39 Q N -0.328 119.275 119.800 -0.327 0.000 2.112 39 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 39 Q C 2.056 178.018 176.000 -0.062 0.000 0.987 39 Q CA 2.392 58.159 55.803 -0.060 0.000 0.858 39 Q CB -0.025 28.730 28.738 0.029 0.000 0.905 39 Q HN 0.458 nan 8.270 nan 0.000 0.420 40 T N 0.953 115.451 114.554 -0.093 0.000 2.777 40 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 40 T C 1.800 176.360 174.700 -0.234 0.000 1.040 40 T CA 1.227 63.248 62.100 -0.133 0.000 1.141 40 T CB -0.156 68.660 68.868 -0.086 0.000 0.868 40 T HN 0.270 nan 8.240 nan 0.000 0.444 41 I N 0.866 121.346 120.570 -0.150 0.000 2.163 41 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 41 I C 2.177 178.221 176.117 -0.122 0.000 1.085 41 I CA 1.055 62.284 61.300 -0.118 0.000 1.347 41 I CB -0.324 37.681 38.000 0.008 0.000 1.044 41 I HN 0.205 nan 8.210 nan 0.000 0.408 42 I N 0.485 121.018 120.570 -0.062 0.000 2.286 42 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 42 I C 2.438 178.526 176.117 -0.047 0.000 1.104 42 I CA 1.566 62.862 61.300 -0.007 0.000 1.397 42 I CB -1.147 36.904 38.000 0.085 0.000 1.072 42 I HN 0.314 nan 8.210 nan 0.000 0.417 43 E N 0.701 120.855 120.200 -0.077 0.000 2.072 43 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 43 E C 2.177 178.696 176.600 -0.136 0.000 0.985 43 E CA 0.932 57.282 56.400 -0.083 0.000 0.801 43 E CB -0.042 29.615 29.700 -0.071 0.000 0.750 43 E HN 0.434 nan 8.360 nan 0.000 0.452 44 R N -0.249 120.087 120.500 -0.272 0.000 2.275 44 R HA 0.051 4.391 4.340 -0.000 0.000 0.199 44 R C 0.957 177.112 176.300 -0.241 0.000 0.989 44 R CA 0.515 56.397 56.100 -0.364 0.000 1.016 44 R CB 0.196 29.998 30.300 -0.830 0.000 0.918 44 R HN 0.191 nan 8.270 nan 0.000 0.473 45 G N 1.692 110.398 108.800 -0.157 0.000 2.338 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.296 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.296 45 G C -0.536 174.424 174.900 0.099 0.000 1.040 45 G CA -0.139 44.950 45.100 -0.018 0.000 1.004 45 G HN 0.262 nan 8.290 nan 0.000 0.509 46 Y N 0.637 120.943 120.300 0.010 0.000 2.730 46 Y HA 0.329 4.879 4.550 -0.000 0.000 0.354 46 Y C 1.907 177.812 175.900 0.009 0.000 1.139 46 Y CA -0.359 57.745 58.100 0.006 0.000 1.516 46 Y CB 0.362 38.823 38.460 0.002 0.000 1.204 46 Y HN 0.169 nan 8.280 nan 0.000 0.520 47 G N 3.102 112.001 108.800 0.164 0.000 2.422 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 47 G C 1.616 176.556 174.900 0.066 0.000 1.146 47 G CA 0.674 45.828 45.100 0.090 0.000 0.769 47 G HN 0.598 nan 8.290 nan 0.000 0.547 48 L N 0.365 121.616 121.223 0.048 0.000 1.994 48 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 48 L C 2.793 179.688 176.870 0.041 0.000 1.071 48 L CA 2.078 56.933 54.840 0.024 0.000 0.745 48 L CB -0.822 41.231 42.059 -0.010 0.000 0.892 48 L HN 0.176 nan 8.230 nan 0.000 0.431 49 Q N -1.023 118.815 119.800 0.064 0.000 2.170 49 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 49 Q C 2.156 178.202 176.000 0.077 0.000 0.976 49 Q CA 2.017 57.863 55.803 0.072 0.000 0.858 49 Q CB -0.375 28.427 28.738 0.106 0.000 0.907 49 Q HN 0.533 nan 8.270 nan 0.000 0.433 50 M N -0.606 119.047 119.600 0.088 0.000 2.229 50 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 50 M C 2.161 178.506 176.300 0.076 0.000 1.063 50 M CA 1.222 56.571 55.300 0.083 0.000 1.114 50 M CB -0.132 32.515 32.600 0.078 0.000 1.387 50 M HN 0.126 nan 8.290 nan 0.000 0.420 51 R N 0.992 121.528 120.500 0.060 0.000 2.081 51 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 51 R C 1.609 177.940 176.300 0.052 0.000 1.131 51 R CA 1.748 57.879 56.100 0.051 0.000 0.960 51 R CB -0.171 30.150 30.300 0.034 0.000 0.856 51 R HN 0.419 nan 8.270 nan 0.000 0.436 52 E N 0.617 120.843 120.200 0.043 0.000 2.118 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 52 E C 2.099 178.724 176.600 0.042 0.000 0.992 52 E CA 1.374 57.792 56.400 0.031 0.000 0.804 52 E CB -0.101 29.611 29.700 0.020 0.000 0.741 52 E HN 0.375 nan 8.360 nan 0.000 0.458 53 L N 1.124 122.393 121.223 0.077 0.000 2.046 53 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 53 L C 1.995 178.987 176.870 0.204 0.000 1.077 53 L CA 0.956 55.873 54.840 0.129 0.000 0.747 53 L CB -0.323 41.844 42.059 0.181 0.000 0.896 53 L HN 0.099 nan 8.230 nan 0.000 0.432 54 D N -0.134 120.378 120.400 0.187 0.000 2.123 54 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 54 D C 2.262 178.669 176.300 0.178 0.000 0.992 54 D CA 0.950 55.084 54.000 0.224 0.000 0.833 54 D CB -0.159 40.712 40.800 0.119 0.000 0.954 54 D HN 0.164 nan 8.370 nan 0.000 0.455 55 R N 0.938 121.484 120.500 0.076 0.000 2.237 55 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 55 R C 1.740 178.012 176.300 -0.047 0.000 1.080 55 R CA 0.349 56.460 56.100 0.019 0.000 0.995 55 R CB -0.403 29.897 30.300 -0.000 0.000 0.875 55 R HN 0.490 nan 8.270 nan 0.000 0.462 56 E N -0.387 119.735 120.200 -0.130 0.000 2.418 56 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 56 E C -0.423 175.823 176.600 -0.589 0.000 1.026 56 E CA 0.427 56.598 56.400 -0.382 0.000 0.862 56 E CB 0.042 29.414 29.700 -0.546 0.000 0.799 56 E HN 0.100 nan 8.360 nan 0.000 0.518 57 F N 0.483 120.432 119.950 -0.001 0.000 2.426 57 F HA 0.440 4.967 4.527 -0.000 0.000 0.348 57 F C 0.910 176.698 175.800 -0.020 0.000 1.124 57 F CA -0.809 57.186 58.000 -0.008 0.000 1.008 57 F CB 1.720 40.718 39.000 -0.003 0.000 1.139 57 F HN -0.221 nan 8.300 nan 0.000 0.452 58 G N 1.443 110.310 108.800 0.112 0.000 2.753 58 G HA2 0.625 4.585 3.960 -0.000 0.000 0.285 58 G HA3 0.625 4.585 3.960 -0.000 0.000 0.285 58 G C -1.622 173.300 174.900 0.037 0.000 1.344 58 G CA -0.507 44.616 45.100 0.040 0.000 1.050 58 G HN 0.542 nan 8.290 nan 0.000 0.532 59 E N -1.117 119.078 120.200 -0.009 0.000 2.321 59 E HA 0.414 4.764 4.350 -0.000 0.000 0.281 59 E C -2.159 174.406 176.600 -0.059 0.000 0.910 59 E CA -0.692 55.693 56.400 -0.025 0.000 0.770 59 E CB 2.302 31.991 29.700 -0.018 0.000 1.225 59 E HN 0.248 nan 8.360 nan 0.000 0.417 60 L N 4.681 125.853 121.223 -0.084 0.000 2.377 60 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 60 L C -0.638 176.153 176.870 -0.131 0.000 0.991 60 L CA -0.427 54.336 54.840 -0.128 0.000 0.851 60 L CB 1.103 43.036 42.059 -0.211 0.000 1.218 60 L HN 0.449 nan 8.230 nan 0.000 0.420 61 K N 2.764 123.108 120.400 -0.093 0.000 2.440 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.270 61 K C 0.940 177.491 176.600 -0.081 0.000 0.980 61 K CA 0.207 56.453 56.287 -0.067 0.000 0.953 61 K CB 0.868 33.345 32.500 -0.038 0.000 0.925 61 K HN 0.706 nan 8.250 nan 0.000 0.497 62 E N 2.136 122.307 120.200 -0.049 0.000 2.085 62 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 62 E C 1.045 177.634 176.600 -0.019 0.000 0.994 62 E CA 1.371 57.750 56.400 -0.034 0.000 0.801 62 E CB 0.290 29.986 29.700 -0.007 0.000 0.743 62 E HN 0.422 nan 8.360 nan 0.000 0.453 63 E N -0.122 120.078 120.200 -0.000 0.000 2.150 63 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 63 E C 2.135 178.765 176.600 0.051 0.000 0.985 63 E CA 1.392 57.811 56.400 0.031 0.000 0.814 63 E CB -0.324 29.402 29.700 0.042 0.000 0.752 63 E HN 0.327 nan 8.360 nan 0.000 0.466 64 T N 0.712 115.276 114.554 0.017 0.000 2.777 64 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 64 T C 2.208 176.879 174.700 -0.049 0.000 1.040 64 T CA 1.239 63.351 62.100 0.020 0.000 1.141 64 T CB -0.519 68.296 68.868 -0.089 0.000 0.868 64 T HN 0.229 nan 8.240 nan 0.000 0.444 65 C N 1.569 120.750 119.300 -0.200 0.000 2.398 65 C HA -0.074 4.386 4.460 -0.000 0.000 0.276 65 C C 2.913 177.947 174.990 0.073 0.000 1.222 65 C CA 0.558 59.389 59.018 -0.312 0.000 1.746 65 C CB -1.033 26.502 27.740 -0.342 0.000 2.039 65 C HN 0.536 nan 8.230 nan 0.000 0.470 66 R N 0.207 120.752 120.500 0.076 0.000 2.081 66 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 66 R C 2.165 178.547 176.300 0.135 0.000 1.131 66 R CA 1.891 58.063 56.100 0.121 0.000 0.960 66 R CB -0.829 29.524 30.300 0.088 0.000 0.856 66 R HN 0.560 nan 8.270 nan 0.000 0.436 67 T N 1.419 116.048 114.554 0.125 0.000 2.746 67 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 67 T C 1.928 176.698 174.700 0.115 0.000 1.039 67 T CA 1.110 63.277 62.100 0.111 0.000 1.142 67 T CB -0.141 68.793 68.868 0.110 0.000 0.866 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 I N 0.636 121.320 120.570 0.190 0.000 2.163 68 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 68 I C 2.234 178.432 176.117 0.134 0.000 1.085 68 I CA 1.364 62.815 61.300 0.251 0.000 1.347 68 I CB -0.397 37.816 38.000 0.355 0.000 1.044 68 I HN 0.214 nan 8.210 nan 0.000 0.408 69 I N 0.398 121.079 120.570 0.185 0.000 2.226 69 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 69 I C 2.210 178.387 176.117 0.101 0.000 1.100 69 I CA 1.493 62.888 61.300 0.157 0.000 1.374 69 I CB -0.439 37.697 38.000 0.227 0.000 1.057 69 I HN 0.246 nan 8.210 nan 0.000 0.413 70 D N 1.181 121.662 120.400 0.135 0.000 2.149 70 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 70 D C 2.135 178.454 176.300 0.031 0.000 0.990 70 D CA 1.340 55.452 54.000 0.187 0.000 0.839 70 D CB -0.052 40.909 40.800 0.267 0.000 0.948 70 D HN 0.286 nan 8.370 nan 0.000 0.460 71 I N -0.221 120.292 120.570 -0.095 0.000 2.226 71 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 71 I C 2.468 178.329 176.117 -0.427 0.000 1.100 71 I CA 0.797 61.930 61.300 -0.279 0.000 1.374 71 I CB -0.217 37.568 38.000 -0.359 0.000 1.057 71 I HN 0.081 nan 8.210 nan 0.000 0.413 72 M N -0.136 119.102 119.600 -0.604 0.000 2.086 72 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 72 M C 2.308 178.314 176.300 -0.491 0.000 1.067 72 M CA 1.680 56.480 55.300 -0.833 0.000 1.116 72 M CB -0.491 31.363 32.600 -1.244 0.000 1.348 72 M HN 0.097 nan 8.290 nan 0.000 0.407 73 E N 0.980 121.023 120.200 -0.261 0.000 2.085 73 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 73 E C 1.895 178.398 176.600 -0.162 0.000 0.994 73 E CA 1.621 58.081 56.400 0.100 0.000 0.801 73 E CB -0.313 29.605 29.700 0.364 0.000 0.743 73 E HN 0.430 nan 8.360 nan 0.000 0.453 74 M N -0.968 118.229 119.600 -0.672 0.000 2.082 74 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 74 M C 1.620 177.346 176.300 -0.958 0.000 1.069 74 M CA 1.794 56.170 55.300 -1.540 0.000 1.102 74 M CB -0.268 31.486 32.600 -1.409 0.000 1.336 74 M HN 0.225 nan 8.290 nan 0.000 0.404 75 Y N -0.814 119.163 120.300 -0.538 0.000 2.224 75 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 75 Y C 2.498 178.237 175.900 -0.268 0.000 1.146 75 Y CA 2.098 59.968 58.100 -0.383 0.000 1.182 75 Y CB -0.840 37.414 38.460 -0.343 0.000 0.983 75 Y HN 0.519 nan 8.280 nan 0.000 0.524 76 H N -0.189 118.870 119.070 -0.017 0.000 2.319 76 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 76 H C 2.157 177.541 175.328 0.094 0.000 1.092 76 H CA 1.796 57.938 56.048 0.157 0.000 1.302 76 H CB -0.304 29.709 29.762 0.418 0.000 1.373 76 H HN 0.241 nan 8.280 nan 0.000 0.497 77 A N 0.618 123.311 122.820 -0.212 0.000 1.873 77 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 77 A C 2.657 180.067 177.584 -0.291 0.000 1.186 77 A CA 1.462 53.295 52.037 -0.341 0.000 0.616 77 A CB -0.914 17.731 19.000 -0.591 0.000 0.823 77 A HN 0.477 nan 8.150 nan 0.000 0.442 78 L N -1.510 119.498 121.223 -0.357 0.000 2.046 78 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 78 L C 2.773 179.596 176.870 -0.078 0.000 1.077 78 L CA 1.660 56.342 54.840 -0.262 0.000 0.747 78 L CB -0.621 41.198 42.059 -0.400 0.000 0.896 78 L HN 0.571 nan 8.230 nan 0.000 0.432 79 H N -0.515 118.485 119.070 -0.117 0.000 2.363 79 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 79 H C 2.260 177.655 175.328 0.110 0.000 1.074 79 H CA 1.723 57.780 56.048 0.016 0.000 1.354 79 H CB 0.332 30.066 29.762 -0.047 0.000 1.397 79 H HN 0.086 nan 8.280 nan 0.000 0.516 80 V N 0.318 120.290 119.914 0.096 0.000 2.407 80 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 80 V C 2.621 178.731 176.094 0.027 0.000 1.055 80 V CA 1.773 64.100 62.300 0.045 0.000 1.049 80 V CB -0.502 31.249 31.823 -0.121 0.000 0.662 80 V HN 0.372 nan 8.190 nan 0.000 0.455 81 S N -1.369 114.329 115.700 -0.004 0.000 2.368 81 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 81 S C 1.493 176.126 174.600 0.055 0.000 1.030 81 S CA 1.825 60.041 58.200 0.026 0.000 0.999 81 S CB -0.445 62.757 63.200 0.004 0.000 0.844 81 S HN 0.802 nan 8.310 nan 0.000 0.459 82 W N 2.893 124.106 121.300 -0.145 0.000 2.354 82 W HA -0.186 4.474 4.660 -0.000 0.000 0.315 82 W C 2.607 179.034 176.519 -0.155 0.000 1.206 82 W CA 1.855 59.099 57.345 -0.168 0.000 1.290 82 W CB -0.774 28.531 29.460 -0.258 0.000 1.152 82 W HN 0.334 nan 8.180 nan 0.000 0.489 83 S N -0.128 115.442 115.700 -0.217 0.000 2.474 83 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 83 S C 1.479 175.916 174.600 -0.271 0.000 0.997 83 S CA 1.228 59.172 58.200 -0.427 0.000 0.949 83 S CB -0.754 62.400 63.200 -0.076 0.000 0.766 83 S HN 0.392 nan 8.310 nan 0.000 0.517 84 N N 0.910 119.527 118.700 -0.138 0.000 2.336 84 N HA 0.250 4.990 4.740 -0.000 0.000 0.189 84 N C -0.376 175.075 175.510 -0.098 0.000 1.113 84 N CA 0.059 53.069 53.050 -0.067 0.000 0.858 84 N CB -0.005 38.515 38.487 0.054 0.000 0.970 84 N HN 0.473 nan 8.380 nan 0.000 0.471 85 L N 1.622 122.734 121.223 -0.185 0.000 2.456 85 L HA 0.052 4.391 4.340 -0.000 0.000 0.277 85 L C 1.909 178.684 176.870 -0.159 0.000 1.124 85 L CA 0.002 54.748 54.840 -0.157 0.000 0.880 85 L CB 0.957 42.901 42.059 -0.192 0.000 1.192 85 L HN 0.098 nan 8.230 nan 0.000 0.463 86 Q N 2.562 122.303 119.800 -0.098 0.000 1.967 86 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 86 Q C 0.223 176.170 176.000 -0.088 0.000 0.985 86 Q CA 1.646 57.398 55.803 -0.085 0.000 0.839 86 Q CB 0.140 28.844 28.738 -0.055 0.000 0.906 86 Q HN 0.899 nan 8.270 nan 0.000 0.423 87 D N -0.629 119.730 120.400 -0.070 0.000 2.390 87 D HA -0.122 4.518 4.640 -0.000 0.000 0.236 87 D C 0.775 177.021 176.300 -0.091 0.000 1.189 87 D CA 0.210 54.173 54.000 -0.063 0.000 0.887 87 D CB 0.558 41.334 40.800 -0.041 0.000 1.198 87 D HN 0.114 nan 8.370 nan 0.000 0.444 88 Q N 0.291 120.048 119.800 -0.073 0.000 2.159 88 Q HA -0.071 4.269 4.340 -0.000 0.000 0.194 88 Q C 0.765 176.748 176.000 -0.028 0.000 0.968 88 Q CA 0.633 56.387 55.803 -0.081 0.000 0.837 88 Q CB -0.329 28.380 28.738 -0.047 0.000 0.920 88 Q HN 0.728 nan 8.270 nan 0.000 0.485 89 Q N 0.061 119.858 119.800 -0.004 0.000 2.439 89 Q HA -0.195 4.145 4.340 -0.000 0.000 0.247 89 Q C -0.600 175.428 176.000 0.046 0.000 0.899 89 Q CA 0.724 56.539 55.803 0.021 0.000 1.201 89 Q CB -2.115 26.637 28.738 0.022 0.000 1.608 89 Q HN 0.331 nan 8.270 nan 0.000 0.563 90 S N -0.886 114.848 115.700 0.056 0.000 3.559 90 S HA -0.209 4.261 4.470 -0.000 0.000 0.369 90 S C 0.300 174.967 174.600 0.112 0.000 0.987 90 S CA 1.003 59.251 58.200 0.080 0.000 1.187 90 S CB -1.256 61.973 63.200 0.048 0.000 0.914 90 S HN 0.437 nan 8.310 nan 0.000 0.480 91 I N 1.775 122.458 120.570 0.189 0.000 2.396 91 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 91 I C 0.699 176.928 176.117 0.187 0.000 1.056 91 I CA -0.382 61.030 61.300 0.186 0.000 1.365 91 I CB 0.546 38.691 38.000 0.242 0.000 1.407 91 I HN 0.146 nan 8.210 nan 0.000 0.509 92 D N 5.258 125.672 120.400 0.023 0.000 2.443 92 D HA -0.074 4.566 4.640 -0.000 0.000 0.239 92 D C 1.073 177.181 176.300 -0.320 0.000 1.136 92 D CA 0.414 54.379 54.000 -0.058 0.000 0.879 92 D CB 0.960 41.725 40.800 -0.057 0.000 1.195 92 D HN 0.572 nan 8.370 nan 0.000 0.443 93 E N 2.633 122.576 120.200 -0.427 0.000 2.150 93 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 93 E C 1.779 178.126 176.600 -0.422 0.000 0.985 93 E CA 0.382 56.301 56.400 -0.802 0.000 0.814 93 E CB 0.166 29.476 29.700 -0.649 0.000 0.752 93 E HN 0.432 nan 8.360 nan 0.000 0.466 94 R N 0.426 120.786 120.500 -0.233 0.000 2.139 94 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 94 R C 2.102 178.326 176.300 -0.125 0.000 1.145 94 R CA 1.411 57.420 56.100 -0.151 0.000 0.976 94 R CB 0.043 30.282 30.300 -0.102 0.000 0.866 94 R HN 0.086 nan 8.270 nan 0.000 0.449 95 R N -0.950 119.463 120.500 -0.145 0.000 2.193 95 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 95 R C 1.413 177.688 176.300 -0.042 0.000 1.055 95 R CA 0.600 56.654 56.100 -0.077 0.000 0.995 95 R CB 0.255 30.500 30.300 -0.091 0.000 0.893 95 R HN 0.075 nan 8.270 nan 0.000 0.459 96 V N 1.391 121.203 119.914 -0.171 0.000 3.249 96 V HA 0.084 4.204 4.120 -0.000 0.000 0.338 96 V C -0.454 175.684 176.094 0.072 0.000 1.363 96 V CA 0.609 62.820 62.300 -0.147 0.000 1.205 96 V CB 0.665 32.198 31.823 -0.482 0.000 1.164 96 V HN 0.124 nan 8.190 nan 0.000 0.458 97 T N 0.779 115.376 114.554 0.072 0.000 2.812 97 T HA 0.370 4.720 4.350 -0.000 0.000 0.282 97 T C -0.715 173.764 174.700 -0.369 0.000 0.990 97 T CA -0.305 61.739 62.100 -0.093 0.000 0.960 97 T CB 1.376 70.154 68.868 -0.150 0.000 0.948 97 T HN 0.125 nan 8.240 nan 0.000 0.438 98 F N 3.844 123.293 119.950 -0.835 0.000 2.543 98 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 98 F C 0.561 176.114 175.800 -0.413 0.000 1.075 98 F CA -0.867 56.431 58.000 -1.170 0.000 1.225 98 F CB 0.216 38.799 39.000 -0.696 0.000 1.099 98 F HN 0.534 nan 8.300 nan 0.000 0.561 99 L N 5.335 126.023 121.223 -0.892 0.000 2.513 99 L HA 0.360 4.700 4.340 -0.000 0.000 0.222 99 L C 1.328 177.816 176.870 -0.636 0.000 1.096 99 L CA 0.460 54.960 54.840 -0.567 0.000 0.857 99 L CB -0.830 41.039 42.059 -0.317 0.000 1.026 99 L HN 0.994 nan 8.230 nan 0.000 0.469 100 G N -0.023 107.983 108.800 -1.324 0.000 2.451 100 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 100 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 100 G C -0.876 173.752 174.900 -0.453 0.000 1.248 100 G CA -0.677 43.977 45.100 -0.742 0.000 0.989 100 G HN -0.085 nan 8.290 nan 0.000 0.559 101 F N 0.113 120.158 119.950 0.158 0.000 2.640 101 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 101 F C -0.160 175.729 175.800 0.148 0.000 1.077 101 F CA -0.209 57.939 58.000 0.246 0.000 0.965 101 F CB 2.108 41.336 39.000 0.378 0.000 1.351 101 F HN 0.567 nan 8.300 nan 0.000 0.487 102 D N 0.839 121.463 120.400 0.373 0.000 2.339 102 D HA 0.465 5.105 4.640 -0.000 0.000 0.241 102 D C 0.811 177.192 176.300 0.134 0.000 1.183 102 D CA 0.163 54.272 54.000 0.182 0.000 0.859 102 D CB 1.519 42.401 40.800 0.137 0.000 1.067 102 D HN 0.633 nan 8.370 nan 0.000 0.484 103 A N 4.164 127.042 122.820 0.096 0.000 1.915 103 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 103 A C 2.122 179.712 177.584 0.011 0.000 1.198 103 A CA 2.343 54.411 52.037 0.052 0.000 0.647 103 A CB -0.959 18.060 19.000 0.032 0.000 0.825 103 A HN 0.683 nan 8.150 nan 0.000 0.456 104 A N -1.370 121.452 122.820 0.003 0.000 1.872 104 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 104 A C 2.325 179.890 177.584 -0.032 0.000 1.187 104 A CA 2.493 54.521 52.037 -0.015 0.000 0.614 104 A CB -0.872 18.120 19.000 -0.012 0.000 0.826 104 A HN 0.939 nan 8.150 nan 0.000 0.442 105 T N -3.710 110.829 114.554 -0.024 0.000 3.010 105 T HA 0.268 4.618 4.350 -0.000 0.000 0.257 105 T C 0.496 175.126 174.700 -0.118 0.000 1.020 105 T CA 0.465 62.532 62.100 -0.055 0.000 0.938 105 T CB 0.133 68.990 68.868 -0.020 0.000 1.049 105 T HN 0.445 nan 8.240 nan 0.000 0.522 106 E N 0.712 120.857 120.200 -0.092 0.000 2.989 106 E HA 0.542 4.892 4.350 -0.000 0.000 0.207 106 E C 1.338 177.777 176.600 -0.269 0.000 0.989 106 E CA -0.243 56.015 56.400 -0.236 0.000 1.186 106 E CB 0.736 30.526 29.700 0.149 0.000 1.141 106 E HN 0.499 nan 8.360 nan 0.000 0.454 107 A N 0.982 123.662 122.820 -0.233 0.000 1.898 107 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 107 A C 2.102 179.603 177.584 -0.139 0.000 1.181 107 A CA 1.078 53.042 52.037 -0.121 0.000 0.620 107 A CB -0.127 18.819 19.000 -0.090 0.000 0.819 107 A HN 0.161 nan 8.150 nan 0.000 0.442 108 R N -1.559 118.778 120.500 -0.273 0.000 2.127 108 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 108 R C 1.917 178.184 176.300 -0.055 0.000 1.134 108 R CA 1.912 57.896 56.100 -0.193 0.000 0.975 108 R CB -0.425 29.713 30.300 -0.270 0.000 0.865 108 R HN 0.689 nan 8.270 nan 0.000 0.447 109 Y N -0.192 119.979 120.300 -0.215 0.000 2.206 109 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 109 Y C 2.025 177.849 175.900 -0.127 0.000 1.123 109 Y CA 0.130 57.983 58.100 -0.412 0.000 1.142 109 Y CB -1.051 36.720 38.460 -1.149 0.000 1.006 109 Y HN 0.009 nan 8.280 nan 0.000 0.518 110 L N 0.591 121.933 121.223 0.197 0.000 2.042 110 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 110 L C 2.367 179.398 176.870 0.268 0.000 1.076 110 L CA 2.239 57.291 54.840 0.352 0.000 0.749 110 L CB -1.200 41.046 42.059 0.312 0.000 0.893 110 L HN 0.207 nan 8.230 nan 0.000 0.432 111 G N -1.605 107.310 108.800 0.191 0.000 2.469 111 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.219 111 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.219 111 G C 1.550 176.600 174.900 0.249 0.000 1.150 111 G CA 1.137 46.348 45.100 0.184 0.000 0.763 111 G HN 0.535 nan 8.290 nan 0.000 0.561 112 Y N 0.813 121.186 120.300 0.122 0.000 2.263 112 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 112 Y C 2.854 178.871 175.900 0.195 0.000 1.130 112 Y CA 0.817 59.000 58.100 0.139 0.000 1.179 112 Y CB -0.132 38.381 38.460 0.089 0.000 0.998 112 Y HN 0.045 nan 8.280 nan 0.000 0.532 113 V N 0.465 120.518 119.914 0.231 0.000 2.295 113 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 113 V C 2.364 178.453 176.094 -0.009 0.000 1.049 113 V CA 2.349 64.698 62.300 0.082 0.000 1.024 113 V CB -0.525 31.411 31.823 0.188 0.000 0.648 113 V HN 0.313 nan 8.190 nan 0.000 0.447 114 R N -1.182 119.387 120.500 0.115 0.000 2.096 114 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 114 R C 2.217 178.569 176.300 0.086 0.000 1.127 114 R CA 1.806 57.987 56.100 0.135 0.000 0.968 114 R CB -0.484 29.933 30.300 0.196 0.000 0.861 114 R HN 0.539 nan 8.270 nan 0.000 0.440 115 F N 1.154 121.065 119.950 -0.065 0.000 2.069 115 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 115 F C 2.189 177.865 175.800 -0.206 0.000 1.113 115 F CA 1.503 59.427 58.000 -0.127 0.000 1.214 115 F CB -0.022 38.892 39.000 -0.144 0.000 0.978 115 F HN -0.107 nan 8.300 nan 0.000 0.474 116 M N -0.199 119.286 119.600 -0.190 0.000 2.159 116 M HA -0.153 4.326 4.480 -0.000 0.000 0.263 116 M C 2.147 178.291 176.300 -0.261 0.000 1.063 116 M CA 1.197 56.328 55.300 -0.281 0.000 1.110 116 M CB -1.345 31.102 32.600 -0.255 0.000 1.374 116 M HN 0.110 nan 8.290 nan 0.000 0.411 117 V N 0.693 120.497 119.914 -0.184 0.000 2.273 117 V HA -0.180 3.939 4.120 -0.000 0.000 0.242 117 V C 2.006 178.025 176.094 -0.126 0.000 1.035 117 V CA 1.501 63.726 62.300 -0.126 0.000 1.013 117 V CB -0.643 31.173 31.823 -0.011 0.000 0.652 117 V HN 0.400 nan 8.190 nan 0.000 0.452 118 N N -0.316 118.320 118.700 -0.107 0.000 2.395 118 N HA -0.000 4.740 4.740 -0.000 0.000 0.175 118 N C 1.500 176.904 175.510 -0.177 0.000 1.029 118 N CA 0.895 53.891 53.050 -0.091 0.000 0.897 118 N CB 0.426 38.899 38.487 -0.024 0.000 0.991 118 N HN 0.354 nan 8.380 nan 0.000 0.441 119 V N 1.101 120.813 119.914 -0.336 0.000 2.627 119 V HA 0.050 4.170 4.120 -0.000 0.000 0.239 119 V C 1.796 177.616 176.094 -0.457 0.000 1.077 119 V CA 0.882 62.910 62.300 -0.453 0.000 1.103 119 V CB -0.055 31.296 31.823 -0.786 0.000 0.802 119 V HN 0.050 nan 8.190 nan 0.000 0.482 120 E N 0.711 120.577 120.200 -0.556 0.000 2.285 120 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 120 E C 1.809 178.248 176.600 -0.268 0.000 0.997 120 E CA 0.953 57.129 56.400 -0.375 0.000 0.845 120 E CB -0.181 29.317 29.700 -0.337 0.000 0.782 120 E HN 0.665 nan 8.360 nan 0.000 0.491 121 G N 1.998 110.642 108.800 -0.260 0.000 2.137 121 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.237 121 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.237 121 G C 0.251 174.995 174.900 -0.260 0.000 1.002 121 G CA 0.411 45.380 45.100 -0.218 0.000 0.702 121 G HN 0.244 nan 8.290 nan 0.000 0.515 122 R N -0.844 119.471 120.500 -0.308 0.000 2.404 122 R HA 0.526 4.866 4.340 -0.000 0.000 0.291 122 R C 0.837 176.884 176.300 -0.422 0.000 1.025 122 R CA -0.580 55.245 56.100 -0.458 0.000 0.991 122 R CB 0.183 30.157 30.300 -0.544 0.000 1.053 122 R HN 0.589 nan 8.270 nan 0.000 0.479 123 Y N 0.034 120.095 120.300 -0.398 0.000 4.272 123 Y HA -0.282 4.268 4.550 -0.000 0.000 0.232 123 Y C 1.461 177.146 175.900 -0.358 0.000 1.149 123 Y CA 1.206 58.945 58.100 -0.601 0.000 1.961 123 Y CB -2.606 35.150 38.460 -1.174 0.000 1.611 123 Y HN 0.824 nan 8.280 nan 0.000 0.682 124 T N -4.760 109.674 114.554 -0.201 0.000 3.051 124 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 124 T C 1.244 175.906 174.700 -0.064 0.000 1.127 124 T CA 1.740 63.752 62.100 -0.147 0.000 1.107 124 T CB -0.170 68.553 68.868 -0.243 0.000 0.898 124 T HN 0.584 nan 8.240 nan 0.000 0.517 125 H N -0.393 118.793 119.070 0.193 0.000 2.553 125 H HA 0.317 4.873 4.556 -0.000 0.000 0.265 125 H C 0.069 175.597 175.328 0.333 0.000 0.964 125 H CA -0.896 55.286 56.048 0.224 0.000 1.156 125 H CB -0.265 29.618 29.762 0.201 0.000 1.411 125 H HN 0.337 nan 8.280 nan 0.000 0.558 126 F N 2.159 122.243 119.950 0.222 0.000 2.563 126 F HA -0.028 4.499 4.527 -0.000 0.000 0.363 126 F C 1.230 177.115 175.800 0.142 0.000 1.123 126 F CA -0.800 57.319 58.000 0.199 0.000 1.307 126 F CB 0.236 39.437 39.000 0.336 0.000 1.115 126 F HN -0.028 nan 8.300 nan 0.000 0.592 127 D N 2.970 123.462 120.400 0.153 0.000 2.356 127 D HA 0.229 4.869 4.640 -0.000 0.000 0.272 127 D C 0.054 176.257 176.300 -0.162 0.000 1.337 127 D CA 0.037 54.032 54.000 -0.007 0.000 0.970 127 D CB 0.385 41.139 40.800 -0.076 0.000 1.092 127 D HN 0.590 nan 8.370 nan 0.000 0.516 128 A N 3.136 125.751 122.820 -0.341 0.000 2.346 128 A HA 0.561 4.880 4.320 -0.000 0.000 0.255 128 A C 1.232 178.456 177.584 -0.601 0.000 1.113 128 A CA 0.083 51.547 52.037 -0.957 0.000 0.798 128 A CB -0.011 18.571 19.000 -0.696 0.000 1.073 128 A HN 0.586 nan 8.150 nan 0.000 0.502 129 G N -1.180 107.252 108.800 -0.613 0.000 2.466 129 G HA2 0.281 4.241 3.960 -0.000 0.000 0.279 129 G HA3 0.281 4.241 3.960 -0.000 0.000 0.279 129 G C 1.133 175.893 174.900 -0.235 0.000 1.410 129 G CA 0.760 45.678 45.100 -0.303 0.000 1.065 129 G HN 1.359 nan 8.290 nan 0.000 0.547 130 T N -4.087 110.339 114.554 -0.214 0.000 3.067 130 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 130 T C 0.992 175.364 174.700 -0.546 0.000 1.105 130 T CA 1.108 62.998 62.100 -0.352 0.000 1.104 130 T CB -0.116 68.518 68.868 -0.390 0.000 0.925 130 T HN 0.476 nan 8.240 nan 0.000 0.498 131 H N 0.460 119.482 119.070 -0.081 0.000 2.587 131 H HA 0.536 5.092 4.556 -0.000 0.000 0.245 131 H C 1.144 176.449 175.328 -0.039 0.000 1.238 131 H CA -0.401 55.620 56.048 -0.044 0.000 0.963 131 H CB 0.180 29.930 29.762 -0.021 0.000 1.904 131 H HN 0.402 nan 8.280 nan 0.000 0.584 132 G N 0.744 109.513 108.800 -0.052 0.000 2.393 132 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.299 132 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.299 132 G C 0.119 175.091 174.900 0.120 0.000 0.990 132 G CA 0.650 45.718 45.100 -0.053 0.000 1.118 132 G HN 0.593 nan 8.290 nan 0.000 0.513 133 F N -2.844 117.134 119.950 0.048 0.000 2.795 133 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 133 F C 0.994 176.811 175.800 0.028 0.000 0.699 133 F CA 0.530 58.531 58.000 0.001 0.000 1.384 133 F CB -1.922 37.130 39.000 0.087 0.000 1.672 133 F HN 0.574 nan 8.300 nan 0.000 0.345 134 N N 1.409 120.216 118.700 0.178 0.000 2.508 134 N HA 0.540 5.280 4.740 -0.000 0.000 0.253 134 N C 1.010 176.560 175.510 0.065 0.000 1.145 134 N CA 0.721 53.854 53.050 0.139 0.000 0.973 134 N CB 0.877 39.426 38.487 0.104 0.000 1.305 134 N HN 0.286 nan 8.380 nan 0.000 0.506 135 A N 3.276 126.124 122.820 0.046 0.000 1.940 135 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 135 A C 1.190 178.767 177.584 -0.012 0.000 1.176 135 A CA 1.902 53.927 52.037 -0.021 0.000 0.631 135 A CB -0.391 18.570 19.000 -0.064 0.000 0.814 135 A HN 0.861 nan 8.150 nan 0.000 0.446 136 Q N -3.405 116.401 119.800 0.010 0.000 2.404 136 Q HA -0.143 4.196 4.340 -0.000 0.000 0.151 136 Q C -0.245 175.753 176.000 -0.003 0.000 0.589 136 Q CA 1.379 57.177 55.803 -0.009 0.000 1.298 136 Q CB -1.972 26.743 28.738 -0.039 0.000 1.175 136 Q HN 0.603 nan 8.270 nan 0.000 1.025 137 T N 1.702 116.253 114.554 -0.004 0.000 2.859 137 T HA 0.500 4.850 4.350 -0.000 0.000 0.281 137 T C -2.641 172.074 174.700 0.026 0.000 1.005 137 T CA -1.319 60.781 62.100 -0.002 0.000 1.025 137 T CB 1.643 70.495 68.868 -0.028 0.000 0.977 137 T HN -0.142 nan 8.240 nan 0.000 0.458 138 P HA 0.192 nan 4.420 nan 0.000 0.267 138 P C 0.229 177.572 177.300 0.072 0.000 1.205 138 P CA 0.001 63.169 63.100 0.114 0.000 0.765 138 P CB 0.392 32.157 31.700 0.108 0.000 0.828 139 M N 0.716 120.393 119.600 0.128 0.000 2.279 139 M HA 0.061 4.541 4.480 -0.000 0.000 0.299 139 M C 1.627 177.892 176.300 -0.058 0.000 0.970 139 M CA 0.172 55.356 55.300 -0.193 0.000 1.065 139 M CB -0.652 31.568 32.600 -0.633 0.000 1.669 139 M HN 0.504 nan 8.290 nan 0.000 0.582 140 W N 2.832 124.276 121.300 0.240 0.000 2.302 140 W HA -0.247 4.413 4.660 -0.000 0.000 0.320 140 W C 1.431 178.066 176.519 0.194 0.000 1.241 140 W CA 2.136 59.700 57.345 0.366 0.000 1.264 140 W CB -0.172 29.507 29.460 0.366 0.000 1.154 140 W HN 0.335 nan 8.180 nan 0.000 0.483 141 E N 0.071 120.438 120.200 0.279 0.000 2.077 141 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 141 E C 2.116 178.715 176.600 -0.002 0.000 0.989 141 E CA 1.876 58.352 56.400 0.127 0.000 0.800 141 E CB -0.322 29.474 29.700 0.160 0.000 0.746 141 E HN 0.230 nan 8.360 nan 0.000 0.452 142 K N 0.267 120.637 120.400 -0.051 0.000 2.009 142 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 142 K C 1.933 178.506 176.600 -0.046 0.000 1.049 142 K CA 1.565 57.795 56.287 -0.095 0.000 0.929 142 K CB -0.313 32.065 32.500 -0.203 0.000 0.714 142 K HN 0.044 nan 8.250 nan 0.000 0.440 143 Y N 1.667 121.941 120.300 -0.043 0.000 2.207 143 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 143 Y C 2.516 178.323 175.900 -0.155 0.000 1.156 143 Y CA 1.157 59.209 58.100 -0.080 0.000 1.182 143 Y CB -0.627 37.788 38.460 -0.075 0.000 0.979 143 Y HN 0.242 nan 8.280 nan 0.000 0.521 144 Q N -0.045 119.699 119.800 -0.093 0.000 2.135 144 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 144 Q C 2.320 178.307 176.000 -0.022 0.000 0.981 144 Q CA 1.278 57.002 55.803 -0.132 0.000 0.856 144 Q CB -0.432 28.190 28.738 -0.194 0.000 0.902 144 Q HN 0.310 nan 8.270 nan 0.000 0.425 145 R N 0.070 120.567 120.500 -0.005 0.000 2.075 145 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 145 R C 2.339 178.650 176.300 0.018 0.000 1.126 145 R CA 1.215 57.322 56.100 0.012 0.000 0.963 145 R CB -0.418 29.887 30.300 0.007 0.000 0.858 145 R HN 0.298 nan 8.270 nan 0.000 0.435 146 M N -0.182 119.428 119.600 0.017 0.000 2.086 146 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 146 M C 2.038 178.344 176.300 0.010 0.000 1.067 146 M CA 1.616 56.910 55.300 -0.010 0.000 1.116 146 M CB -0.458 32.123 32.600 -0.033 0.000 1.348 146 M HN 0.070 nan 8.290 nan 0.000 0.407 147 L N 0.136 121.381 121.223 0.036 0.000 2.042 147 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 147 L C 2.060 179.028 176.870 0.163 0.000 1.076 147 L CA 1.587 56.497 54.840 0.115 0.000 0.749 147 L CB -0.917 41.236 42.059 0.157 0.000 0.893 147 L HN 0.445 nan 8.230 nan 0.000 0.432 148 N N -0.785 117.986 118.700 0.119 0.000 2.149 148 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 148 N C 1.789 177.350 175.510 0.084 0.000 1.019 148 N CA 1.105 54.219 53.050 0.107 0.000 0.857 148 N CB 0.044 38.569 38.487 0.063 0.000 0.997 148 N HN 0.078 nan 8.380 nan 0.000 0.426 149 V N -0.192 119.762 119.914 0.066 0.000 2.323 149 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 149 V C 1.830 177.967 176.094 0.071 0.000 1.041 149 V CA 1.289 63.620 62.300 0.052 0.000 1.025 149 V CB -0.636 31.206 31.823 0.033 0.000 0.656 149 V HN 0.504 nan 8.190 nan 0.000 0.451 150 W N 1.448 122.649 121.300 -0.166 0.000 2.333 150 W HA -0.212 4.448 4.660 -0.000 0.000 0.316 150 W C 2.465 178.848 176.519 -0.226 0.000 1.215 150 W CA 2.107 59.294 57.345 -0.262 0.000 1.278 150 W CB -0.750 28.459 29.460 -0.419 0.000 1.154 150 W HN 0.411 nan 8.180 nan 0.000 0.486 151 H N -0.772 118.189 119.070 -0.182 0.000 2.546 151 H HA 0.126 4.682 4.556 -0.000 0.000 0.277 151 H C 2.066 177.270 175.328 -0.206 0.000 1.004 151 H CA 0.909 56.749 56.048 -0.347 0.000 1.231 151 H CB -0.165 29.465 29.762 -0.219 0.000 1.382 151 H HN 0.177 nan 8.280 nan 0.000 0.580 152 A N -0.026 122.783 122.820 -0.017 0.000 2.178 152 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 152 A C 0.741 178.304 177.584 -0.036 0.000 1.157 152 A CA -0.163 51.865 52.037 -0.015 0.000 0.780 152 A CB -0.190 18.814 19.000 0.007 0.000 0.828 152 A HN 0.321 nan 8.150 nan 0.000 0.476 153 C N 1.767 121.027 119.300 -0.068 0.000 2.585 153 C HA 0.271 4.731 4.460 -0.000 0.000 0.406 153 C C -0.271 174.679 174.990 -0.066 0.000 1.312 153 C CA -0.594 58.392 59.018 -0.052 0.000 1.924 153 C CB 0.529 28.244 27.740 -0.042 0.000 2.578 153 C HN 0.508 nan 8.230 nan 0.000 0.580 154 P HA -0.100 nan 4.420 nan 0.000 0.226 154 P C 0.302 177.596 177.300 -0.009 0.000 1.153 154 P CA 1.082 64.169 63.100 -0.021 0.000 0.777 154 P CB 0.444 32.142 31.700 -0.003 0.000 0.794 155 R N 0.282 120.784 120.500 0.003 0.000 2.513 155 R HA 0.255 4.595 4.340 -0.000 0.000 0.301 155 R C 0.775 177.086 176.300 0.019 0.000 0.968 155 R CA -0.326 55.803 56.100 0.050 0.000 0.872 155 R CB 1.148 31.500 30.300 0.087 0.000 1.177 155 R HN -0.159 nan 8.270 nan 0.000 0.444 156 Q N 1.845 121.649 119.800 0.007 0.000 2.408 156 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 156 Q C -0.603 175.319 176.000 -0.129 0.000 0.919 156 Q CA 0.758 56.452 55.803 -0.181 0.000 0.932 156 Q CB 0.514 28.905 28.738 -0.578 0.000 1.058 156 Q HN 0.477 nan 8.270 nan 0.000 0.517 157 Y N -1.270 119.108 120.300 0.130 0.000 2.598 157 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 157 Y C -0.247 175.650 175.900 -0.005 0.000 1.038 157 Y CA -1.202 56.907 58.100 0.014 0.000 1.100 157 Y CB 1.120 39.548 38.460 -0.055 0.000 1.281 157 Y HN 0.091 nan 8.280 nan 0.000 0.488 158 H N -0.254 118.938 119.070 0.204 0.000 2.604 158 H HA -0.173 4.383 4.556 -0.000 0.000 0.321 158 H C -1.078 174.298 175.328 0.079 0.000 1.132 158 H CA 0.057 56.172 56.048 0.113 0.000 1.129 158 H CB -1.684 28.140 29.762 0.105 0.000 1.526 158 H HN 0.346 nan 8.280 nan 0.000 0.415 159 L N 0.662 121.948 121.223 0.105 0.000 2.452 159 L HA 0.177 4.517 4.340 -0.000 0.000 0.267 159 L C 1.194 178.104 176.870 0.067 0.000 1.188 159 L CA 0.150 55.035 54.840 0.076 0.000 0.821 159 L CB 0.763 42.846 42.059 0.040 0.000 1.102 159 L HN 0.494 nan 8.230 nan 0.000 0.470 160 S N 1.156 116.887 115.700 0.052 0.000 2.645 160 S HA 0.385 4.855 4.470 -0.000 0.000 0.266 160 S C 0.942 175.561 174.600 0.031 0.000 1.258 160 S CA -0.180 58.042 58.200 0.037 0.000 0.990 160 S CB 1.513 64.731 63.200 0.029 0.000 0.967 160 S HN 0.677 nan 8.310 nan 0.000 0.556 161 A N 1.424 124.259 122.820 0.025 0.000 1.968 161 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 161 A C 2.037 179.636 177.584 0.024 0.000 1.169 161 A CA 1.163 53.218 52.037 0.031 0.000 0.638 161 A CB -1.093 17.922 19.000 0.024 0.000 0.812 161 A HN 0.830 nan 8.150 nan 0.000 0.446 162 N N 0.367 119.078 118.700 0.019 0.000 2.084 162 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 162 N C 1.628 177.146 175.510 0.014 0.000 1.030 162 N CA 1.739 54.798 53.050 0.015 0.000 0.849 162 N CB -0.429 38.066 38.487 0.013 0.000 1.012 162 N HN 0.678 nan 8.380 nan 0.000 0.423 163 E N 0.612 120.823 120.200 0.018 0.000 2.047 163 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 163 E C 2.138 178.742 176.600 0.006 0.000 0.987 163 E CA 0.488 56.899 56.400 0.019 0.000 0.799 163 E CB -0.099 29.620 29.700 0.032 0.000 0.752 163 E HN 0.305 nan 8.360 nan 0.000 0.449 164 I N 1.883 122.454 120.570 0.002 0.000 2.118 164 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 164 I C 2.169 178.266 176.117 -0.033 0.000 1.070 164 I CA 1.008 62.293 61.300 -0.024 0.000 1.327 164 I CB -0.422 37.585 38.000 0.011 0.000 1.034 164 I HN 0.140 nan 8.210 nan 0.000 0.405 165 N N 0.556 119.251 118.700 -0.008 0.000 2.166 165 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 165 N C 1.881 177.382 175.510 -0.015 0.000 1.019 165 N CA 1.317 54.362 53.050 -0.009 0.000 0.856 165 N CB -0.244 38.246 38.487 0.004 0.000 0.993 165 N HN 0.502 nan 8.380 nan 0.000 0.426 166 Q N 0.410 120.205 119.800 -0.008 0.000 2.084 166 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 166 Q C 2.114 178.104 176.000 -0.016 0.000 0.978 166 Q CA 1.043 56.843 55.803 -0.006 0.000 0.844 166 Q CB -0.020 28.720 28.738 0.004 0.000 0.898 166 Q HN 0.403 nan 8.270 nan 0.000 0.426 167 I N 0.749 121.300 120.570 -0.032 0.000 2.162 167 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 167 I C 2.369 178.437 176.117 -0.081 0.000 1.076 167 I CA 1.036 62.299 61.300 -0.060 0.000 1.353 167 I CB -0.432 37.502 38.000 -0.109 0.000 1.063 167 I HN 0.274 nan 8.210 nan 0.000 0.408 168 I N -0.808 119.705 120.570 -0.094 0.000 2.454 168 I HA -0.206 3.963 4.170 -0.000 0.000 0.254 168 I C 1.803 177.897 176.117 -0.039 0.000 1.156 168 I CA 1.613 62.866 61.300 -0.079 0.000 1.433 168 I CB -0.687 37.264 38.000 -0.081 0.000 1.082 168 I HN 0.225 nan 8.210 nan 0.000 0.432 169 N N 2.170 120.852 118.700 -0.030 0.000 2.396 169 N HA 0.115 4.855 4.740 -0.000 0.000 0.180 169 N C 1.222 176.724 175.510 -0.013 0.000 1.028 169 N CA 0.935 53.974 53.050 -0.017 0.000 0.893 169 N CB -0.307 38.173 38.487 -0.012 0.000 0.967 169 N HN 0.553 nan 8.380 nan 0.000 0.440 170 A N 0.000 122.812 122.820 -0.013 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 170 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486