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_J 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 0.000 175.986 176.000 -0.023 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 3 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 4 E N 1.732 121.912 120.200 -0.033 0.000 2.415 4 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 4 E C -0.365 176.218 176.600 -0.029 0.000 0.995 4 E CA 0.092 56.475 56.400 -0.027 0.000 0.915 4 E CB 0.896 30.577 29.700 -0.031 0.000 0.951 4 E HN 0.511 nan 8.360 nan 0.000 0.449 5 S N 2.595 118.289 115.700 -0.010 0.000 2.579 5 S HA -0.035 4.435 4.470 -0.000 0.000 0.275 5 S C 1.498 176.097 174.600 -0.001 0.000 1.345 5 S CA 0.199 58.401 58.200 0.004 0.000 1.031 5 S CB 1.054 64.263 63.200 0.016 0.000 0.892 5 S HN 0.703 nan 8.310 nan 0.000 0.529 6 T N 2.894 117.457 114.554 0.015 0.000 2.803 6 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 6 T C 1.818 176.531 174.700 0.022 0.000 1.052 6 T CA 1.663 63.775 62.100 0.019 0.000 1.136 6 T CB -0.483 68.418 68.868 0.056 0.000 0.864 6 T HN 0.675 nan 8.240 nan 0.000 0.467 7 M N 0.964 120.580 119.600 0.027 0.000 2.279 7 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 7 M C 2.024 178.333 176.300 0.016 0.000 1.062 7 M CA 1.501 56.817 55.300 0.027 0.000 1.099 7 M CB -0.380 32.237 32.600 0.029 0.000 1.394 7 M HN 0.371 nan 8.290 nan 0.000 0.426 8 E N 0.641 120.846 120.200 0.008 0.000 2.489 8 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 8 E C 0.493 177.091 176.600 -0.004 0.000 1.057 8 E CA -0.256 56.145 56.400 0.001 0.000 0.866 8 E CB -0.054 29.644 29.700 -0.003 0.000 0.916 8 E HN 0.562 nan 8.360 nan 0.000 0.500 9 M N 0.671 120.269 119.600 -0.003 0.000 2.245 9 M HA 0.125 4.605 4.480 -0.000 0.000 0.330 9 M C 0.601 176.898 176.300 -0.006 0.000 1.098 9 M CA -0.079 55.216 55.300 -0.009 0.000 1.172 9 M CB 0.328 32.924 32.600 -0.007 0.000 1.467 9 M HN -0.212 nan 8.290 nan 0.000 0.454 10 T N -0.545 114.003 114.554 -0.010 0.000 2.816 10 T HA 0.239 4.589 4.350 -0.000 0.000 0.282 10 T C 0.799 175.495 174.700 -0.007 0.000 0.993 10 T CA -0.511 61.584 62.100 -0.008 0.000 0.994 10 T CB 0.558 69.419 68.868 -0.011 0.000 1.025 10 T HN 0.774 nan 8.240 nan 0.000 0.529 11 N N 0.596 119.293 118.700 -0.006 0.000 2.223 11 N HA -0.016 4.724 4.740 -0.000 0.000 0.185 11 N C 2.181 177.686 175.510 -0.007 0.000 1.016 11 N CA 1.399 54.445 53.050 -0.006 0.000 0.863 11 N CB -1.009 37.474 38.487 -0.005 0.000 0.983 11 N HN 0.811 nan 8.380 nan 0.000 0.429 12 A N 1.045 123.859 122.820 -0.010 0.000 1.883 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 12 A C 2.113 179.688 177.584 -0.015 0.000 1.186 12 A CA 1.517 53.546 52.037 -0.013 0.000 0.624 12 A CB -0.669 18.322 19.000 -0.015 0.000 0.822 12 A HN 0.368 nan 8.150 nan 0.000 0.444 13 Q N -0.817 118.974 119.800 -0.016 0.000 2.124 13 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 13 Q C 2.347 178.343 176.000 -0.007 0.000 0.977 13 Q CA 1.314 57.106 55.803 -0.017 0.000 0.850 13 Q CB -0.197 28.528 28.738 -0.021 0.000 0.901 13 Q HN 0.533 nan 8.270 nan 0.000 0.429 14 R N 0.294 120.795 120.500 0.001 0.000 2.091 14 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 14 R C 2.277 178.584 176.300 0.013 0.000 1.136 14 R CA 0.983 57.091 56.100 0.013 0.000 0.959 14 R CB -0.664 29.640 30.300 0.007 0.000 0.856 14 R HN 0.234 nan 8.270 nan 0.000 0.437 15 L N 1.231 122.454 121.223 0.000 0.000 2.056 15 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 15 L C 2.188 179.050 176.870 -0.013 0.000 1.078 15 L CA 1.381 56.219 54.840 -0.003 0.000 0.749 15 L CB -0.405 41.649 42.059 -0.008 0.000 0.901 15 L HN 0.049 nan 8.230 nan 0.000 0.433 16 I N -1.058 119.498 120.570 -0.024 0.000 2.208 16 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 16 I C 2.379 178.454 176.117 -0.069 0.000 1.097 16 I CA 1.495 62.768 61.300 -0.045 0.000 1.363 16 I CB -0.318 37.654 38.000 -0.047 0.000 1.051 16 I HN 0.269 nan 8.210 nan 0.000 0.413 17 L N -0.478 120.718 121.223 -0.046 0.000 2.044 17 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 17 L C 2.761 179.614 176.870 -0.028 0.000 1.075 17 L CA 1.355 56.153 54.840 -0.070 0.000 0.747 17 L CB -0.504 41.588 42.059 0.055 0.000 0.903 17 L HN 0.237 nan 8.230 nan 0.000 0.435 18 S N 0.231 115.974 115.700 0.072 0.000 2.365 18 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 18 S C 1.856 176.487 174.600 0.052 0.000 1.039 18 S CA 1.858 60.128 58.200 0.117 0.000 1.033 18 S CB -0.260 62.979 63.200 0.064 0.000 0.887 18 S HN 0.436 nan 8.310 nan 0.000 0.447 19 N N 1.284 119.977 118.700 -0.013 0.000 2.120 19 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 19 N C 1.942 177.396 175.510 -0.093 0.000 1.024 19 N CA 1.346 54.372 53.050 -0.039 0.000 0.852 19 N CB -0.621 37.839 38.487 -0.045 0.000 1.003 19 N HN 0.636 nan 8.380 nan 0.000 0.424 20 Q N -0.411 119.276 119.800 -0.187 0.000 2.061 20 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 20 Q C 1.674 177.464 176.000 -0.350 0.000 0.984 20 Q CA 1.304 56.918 55.803 -0.314 0.000 0.846 20 Q CB -0.296 28.169 28.738 -0.456 0.000 0.902 20 Q HN 0.475 nan 8.270 nan 0.000 0.421 21 Y N 1.085 121.343 120.300 -0.070 0.000 2.224 21 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 21 Y C 2.142 178.009 175.900 -0.055 0.000 1.146 21 Y CA 0.998 59.060 58.100 -0.063 0.000 1.182 21 Y CB -0.203 38.275 38.460 0.029 0.000 0.983 21 Y HN 0.020 nan 8.280 nan 0.000 0.524 22 K N -0.444 120.003 120.400 0.079 0.000 2.026 22 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 22 K C 2.116 178.710 176.600 -0.010 0.000 1.048 22 K CA 1.754 58.067 56.287 0.044 0.000 0.929 22 K CB -0.308 32.209 32.500 0.028 0.000 0.713 22 K HN 0.304 nan 8.250 nan 0.000 0.439 23 M N 0.204 119.767 119.600 -0.062 0.000 2.159 23 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 23 M C 2.262 178.485 176.300 -0.128 0.000 1.063 23 M CA 1.598 56.848 55.300 -0.083 0.000 1.110 23 M CB -0.253 32.286 32.600 -0.101 0.000 1.374 23 M HN 0.177 nan 8.290 nan 0.000 0.411 24 M N -0.832 118.619 119.600 -0.248 0.000 2.159 24 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 24 M C 2.026 178.152 176.300 -0.289 0.000 1.063 24 M CA 1.560 56.572 55.300 -0.480 0.000 1.110 24 M CB -0.678 31.311 32.600 -1.018 0.000 1.374 24 M HN 0.232 nan 8.290 nan 0.000 0.411 25 T N 0.635 115.167 114.554 -0.036 0.000 2.746 25 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 25 T C 1.746 176.504 174.700 0.098 0.000 1.039 25 T CA 1.314 63.526 62.100 0.187 0.000 1.142 25 T CB -0.164 68.821 68.868 0.195 0.000 0.866 25 T HN 0.367 nan 8.240 nan 0.000 0.444 26 M N 0.408 120.030 119.600 0.036 0.000 2.117 26 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 26 M C 2.143 178.457 176.300 0.024 0.000 1.065 26 M CA 1.614 56.929 55.300 0.024 0.000 1.114 26 M CB -0.541 32.061 32.600 0.003 0.000 1.361 26 M HN 0.178 nan 8.290 nan 0.000 0.408 27 L N -0.905 120.321 121.223 0.005 0.000 2.109 27 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 27 L C 0.597 177.498 176.870 0.050 0.000 1.086 27 L CA 0.641 55.487 54.840 0.010 0.000 0.760 27 L CB -0.127 41.917 42.059 -0.025 0.000 0.910 27 L HN 0.218 nan 8.230 nan 0.000 0.437 28 D N -0.969 119.493 120.400 0.105 0.000 2.552 28 D HA 0.129 4.769 4.640 -0.000 0.000 0.285 28 D C -1.712 174.715 176.300 0.212 0.000 1.206 28 D CA -1.793 52.312 54.000 0.174 0.000 0.826 28 D CB 0.773 41.728 40.800 0.259 0.000 1.179 28 D HN -0.130 nan 8.370 nan 0.000 0.508 29 P HA -0.169 nan 4.420 nan 0.000 0.219 29 P C 1.275 178.617 177.300 0.069 0.000 1.146 29 P CA 0.798 63.959 63.100 0.102 0.000 0.808 29 P CB 0.279 32.018 31.700 0.064 0.000 0.779 30 A N 0.293 123.147 122.820 0.056 0.000 1.972 30 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 30 A C 1.882 179.448 177.584 -0.031 0.000 1.169 30 A CA 1.381 53.428 52.037 0.016 0.000 0.635 30 A CB -0.955 18.056 19.000 0.019 0.000 0.810 30 A HN 0.174 nan 8.150 nan 0.000 0.446 31 N N -0.372 118.294 118.700 -0.057 0.000 2.279 31 N HA 0.285 5.025 4.740 -0.000 0.000 0.226 31 N C 1.247 176.467 175.510 -0.483 0.000 1.126 31 N CA 0.701 53.567 53.050 -0.307 0.000 0.846 31 N CB 0.380 38.604 38.487 -0.438 0.000 1.050 31 N HN 0.433 nan 8.380 nan 0.000 0.502 32 A N 0.821 123.570 122.820 -0.119 0.000 2.019 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 32 A C 2.121 179.668 177.584 -0.062 0.000 1.164 32 A CA 1.214 53.262 52.037 0.018 0.000 0.644 32 A CB -0.247 18.800 19.000 0.078 0.000 0.805 32 A HN 0.337 nan 8.150 nan 0.000 0.449 33 E N -0.295 119.837 120.200 -0.113 0.000 2.077 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 33 E C 2.277 178.796 176.600 -0.135 0.000 0.989 33 E CA 1.238 57.581 56.400 -0.095 0.000 0.800 33 E CB -0.065 29.584 29.700 -0.085 0.000 0.746 33 E HN 0.627 nan 8.360 nan 0.000 0.452 34 R N -0.727 119.623 120.500 -0.251 0.000 2.073 34 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 34 R C 2.289 178.470 176.300 -0.198 0.000 1.134 34 R CA 1.687 57.627 56.100 -0.266 0.000 0.952 34 R CB -0.370 29.702 30.300 -0.380 0.000 0.850 34 R HN 0.289 nan 8.270 nan 0.000 0.433 35 Y N 0.214 120.504 120.300 -0.017 0.000 2.263 35 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 35 Y C 2.419 178.266 175.900 -0.088 0.000 1.130 35 Y CA 0.778 58.874 58.100 -0.006 0.000 1.179 35 Y CB -0.480 38.069 38.460 0.147 0.000 0.998 35 Y HN -0.078 nan 8.280 nan 0.000 0.532 36 R N 1.233 121.781 120.500 0.079 0.000 2.092 36 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 36 R C 2.354 178.630 176.300 -0.040 0.000 1.119 36 R CA 1.417 57.535 56.100 0.028 0.000 0.970 36 R CB -0.445 29.871 30.300 0.026 0.000 0.864 36 R HN 0.315 nan 8.270 nan 0.000 0.440 37 R N -0.024 120.436 120.500 -0.066 0.000 2.073 37 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 37 R C 2.099 178.320 176.300 -0.131 0.000 1.134 37 R CA 1.860 57.916 56.100 -0.074 0.000 0.952 37 R CB -0.433 29.826 30.300 -0.068 0.000 0.850 37 R HN 0.300 nan 8.270 nan 0.000 0.433 38 L N 0.651 121.719 121.223 -0.259 0.000 2.046 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 38 L C 2.927 179.545 176.870 -0.420 0.000 1.077 38 L CA 1.586 56.151 54.840 -0.458 0.000 0.747 38 L CB -0.536 40.938 42.059 -0.975 0.000 0.896 38 L HN 0.424 nan 8.230 nan 0.000 0.432 39 Q N -0.293 119.312 119.800 -0.325 0.000 2.061 39 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 39 Q C 2.089 178.046 176.000 -0.071 0.000 0.984 39 Q CA 2.436 58.202 55.803 -0.061 0.000 0.846 39 Q CB -0.056 28.710 28.738 0.047 0.000 0.902 39 Q HN 0.450 nan 8.270 nan 0.000 0.421 40 T N 1.359 115.855 114.554 -0.097 0.000 2.665 40 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 40 T C 1.806 176.352 174.700 -0.257 0.000 1.035 40 T CA 1.629 63.642 62.100 -0.146 0.000 1.151 40 T CB -0.280 68.534 68.868 -0.089 0.000 0.862 40 T HN 0.290 nan 8.240 nan 0.000 0.438 41 I N 0.467 120.934 120.570 -0.171 0.000 2.208 41 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 41 I C 2.168 178.204 176.117 -0.135 0.000 1.097 41 I CA 0.956 62.174 61.300 -0.136 0.000 1.363 41 I CB -0.283 37.713 38.000 -0.008 0.000 1.051 41 I HN 0.209 nan 8.210 nan 0.000 0.413 42 I N 0.435 120.956 120.570 -0.081 0.000 2.277 42 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 42 I C 2.455 178.539 176.117 -0.055 0.000 1.094 42 I CA 1.491 62.781 61.300 -0.017 0.000 1.393 42 I CB -1.212 36.836 38.000 0.080 0.000 1.078 42 I HN 0.291 nan 8.210 nan 0.000 0.417 43 E N 0.736 120.888 120.200 -0.080 0.000 2.058 43 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 43 E C 2.169 178.683 176.600 -0.144 0.000 0.997 43 E CA 1.277 57.622 56.400 -0.091 0.000 0.801 43 E CB -0.105 29.547 29.700 -0.081 0.000 0.746 43 E HN 0.439 nan 8.360 nan 0.000 0.450 44 R N -0.509 119.818 120.500 -0.288 0.000 2.299 44 R HA 0.069 4.409 4.340 -0.000 0.000 0.197 44 R C 0.891 177.041 176.300 -0.249 0.000 0.971 44 R CA 0.462 56.339 56.100 -0.372 0.000 1.030 44 R CB 0.377 30.176 30.300 -0.835 0.000 0.932 44 R HN 0.212 nan 8.270 nan 0.000 0.477 45 G N 1.525 110.224 108.800 -0.168 0.000 2.314 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 45 G C -0.602 174.361 174.900 0.105 0.000 1.059 45 G CA -0.196 44.890 45.100 -0.023 0.000 0.982 45 G HN 0.241 nan 8.290 nan 0.000 0.505 46 Y N 0.585 120.889 120.300 0.006 0.000 2.584 46 Y HA 0.381 4.931 4.550 -0.000 0.000 0.351 46 Y C 1.840 177.743 175.900 0.005 0.000 1.030 46 Y CA -0.493 57.609 58.100 0.003 0.000 1.332 46 Y CB 0.644 39.102 38.460 -0.003 0.000 1.148 46 Y HN 0.159 nan 8.280 nan 0.000 0.528 47 G N 3.032 111.930 108.800 0.162 0.000 2.422 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 47 G C 1.589 176.527 174.900 0.064 0.000 1.140 47 G CA 0.504 45.657 45.100 0.090 0.000 0.775 47 G HN 0.603 nan 8.290 nan 0.000 0.545 48 L N 0.394 121.644 121.223 0.043 0.000 2.017 48 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 48 L C 2.740 179.632 176.870 0.036 0.000 1.073 48 L CA 2.023 56.875 54.840 0.020 0.000 0.745 48 L CB -0.714 41.336 42.059 -0.015 0.000 0.894 48 L HN 0.175 nan 8.230 nan 0.000 0.432 49 Q N -1.071 118.765 119.800 0.060 0.000 2.167 49 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 49 Q C 2.156 178.199 176.000 0.071 0.000 0.970 49 Q CA 1.955 57.798 55.803 0.067 0.000 0.855 49 Q CB -0.332 28.466 28.738 0.100 0.000 0.911 49 Q HN 0.532 nan 8.270 nan 0.000 0.438 50 M N -0.466 119.184 119.600 0.083 0.000 2.159 50 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 50 M C 2.178 178.522 176.300 0.073 0.000 1.063 50 M CA 1.316 56.663 55.300 0.079 0.000 1.110 50 M CB -0.182 32.462 32.600 0.074 0.000 1.374 50 M HN 0.133 nan 8.290 nan 0.000 0.411 51 R N 1.035 121.569 120.500 0.057 0.000 2.092 51 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 51 R C 1.588 177.917 176.300 0.048 0.000 1.119 51 R CA 1.690 57.819 56.100 0.048 0.000 0.970 51 R CB -0.176 30.143 30.300 0.031 0.000 0.864 51 R HN 0.442 nan 8.270 nan 0.000 0.440 52 E N 0.641 120.865 120.200 0.040 0.000 2.153 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 52 E C 2.120 178.745 176.600 0.042 0.000 0.988 52 E CA 1.244 57.661 56.400 0.029 0.000 0.811 52 E CB -0.079 29.632 29.700 0.018 0.000 0.746 52 E HN 0.374 nan 8.360 nan 0.000 0.466 53 L N 1.179 122.448 121.223 0.077 0.000 2.046 53 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 53 L C 1.986 178.979 176.870 0.204 0.000 1.077 53 L CA 0.961 55.880 54.840 0.132 0.000 0.747 53 L CB -0.376 41.789 42.059 0.178 0.000 0.896 53 L HN 0.085 nan 8.230 nan 0.000 0.432 54 D N 0.001 120.512 120.400 0.185 0.000 2.133 54 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 54 D C 2.229 178.632 176.300 0.172 0.000 0.997 54 D CA 1.063 55.189 54.000 0.210 0.000 0.840 54 D CB -0.186 40.680 40.800 0.110 0.000 0.947 54 D HN 0.169 nan 8.370 nan 0.000 0.452 55 R N 0.723 121.266 120.500 0.073 0.000 2.280 55 R HA -0.006 4.334 4.340 -0.000 0.000 0.207 55 R C 1.657 177.926 176.300 -0.052 0.000 1.043 55 R CA 0.288 56.397 56.100 0.015 0.000 1.006 55 R CB -0.277 30.022 30.300 -0.002 0.000 0.885 55 R HN 0.460 nan 8.270 nan 0.000 0.467 56 E N -0.450 119.670 120.200 -0.135 0.000 2.482 56 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 56 E C -0.524 175.704 176.600 -0.620 0.000 1.047 56 E CA 0.292 56.465 56.400 -0.377 0.000 0.869 56 E CB 0.141 29.534 29.700 -0.512 0.000 0.836 56 E HN 0.069 nan 8.360 nan 0.000 0.520 57 F N 0.304 120.251 119.950 -0.005 0.000 2.444 57 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 57 F C 0.885 176.670 175.800 -0.024 0.000 1.121 57 F CA -0.830 57.163 58.000 -0.012 0.000 0.997 57 F CB 1.752 40.748 39.000 -0.006 0.000 1.130 57 F HN -0.215 nan 8.300 nan 0.000 0.454 58 G N 1.412 110.276 108.800 0.107 0.000 2.887 58 G HA2 0.662 4.622 3.960 -0.000 0.000 0.277 58 G HA3 0.662 4.622 3.960 -0.000 0.000 0.277 58 G C -1.727 173.192 174.900 0.032 0.000 1.346 58 G CA -0.598 44.523 45.100 0.035 0.000 1.058 58 G HN 0.572 nan 8.290 nan 0.000 0.535 59 E N -1.370 118.821 120.200 -0.015 0.000 2.321 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.281 59 E C -2.250 174.311 176.600 -0.066 0.000 0.910 59 E CA -0.717 55.665 56.400 -0.030 0.000 0.770 59 E CB 2.262 31.949 29.700 -0.022 0.000 1.225 59 E HN 0.316 nan 8.360 nan 0.000 0.417 60 L N 4.272 125.441 121.223 -0.090 0.000 2.415 60 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 60 L C -0.841 175.952 176.870 -0.128 0.000 0.984 60 L CA -0.362 54.401 54.840 -0.129 0.000 0.853 60 L CB 1.133 43.067 42.059 -0.207 0.000 1.215 60 L HN 0.514 nan 8.230 nan 0.000 0.419 61 K N 2.612 122.960 120.400 -0.087 0.000 2.527 61 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 61 K C 1.118 177.674 176.600 -0.073 0.000 0.981 61 K CA 0.676 56.927 56.287 -0.061 0.000 1.009 61 K CB 0.599 33.081 32.500 -0.030 0.000 0.895 61 K HN 0.731 nan 8.250 nan 0.000 0.493 62 E N 2.474 122.647 120.200 -0.044 0.000 2.086 62 E HA -0.330 4.020 4.350 -0.000 0.000 0.205 62 E C 1.022 177.618 176.600 -0.008 0.000 1.027 62 E CA 1.648 58.033 56.400 -0.025 0.000 0.830 62 E CB 0.221 29.921 29.700 0.001 0.000 0.751 62 E HN 0.483 nan 8.360 nan 0.000 0.456 63 E N -0.324 119.882 120.200 0.011 0.000 2.150 63 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 63 E C 2.191 178.831 176.600 0.066 0.000 0.985 63 E CA 1.435 57.860 56.400 0.043 0.000 0.814 63 E CB -0.348 29.384 29.700 0.052 0.000 0.752 63 E HN 0.358 nan 8.360 nan 0.000 0.466 64 T N 0.983 115.557 114.554 0.034 0.000 2.708 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 64 T C 2.209 176.893 174.700 -0.027 0.000 1.037 64 T CA 1.353 63.474 62.100 0.035 0.000 1.146 64 T CB -0.565 68.258 68.868 -0.074 0.000 0.865 64 T HN 0.238 nan 8.240 nan 0.000 0.435 65 C N 1.497 120.694 119.300 -0.170 0.000 2.398 65 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 65 C C 2.911 177.960 174.990 0.097 0.000 1.222 65 C CA 0.664 59.523 59.018 -0.266 0.000 1.746 65 C CB -1.065 26.487 27.740 -0.314 0.000 2.039 65 C HN 0.541 nan 8.230 nan 0.000 0.470 66 R N 0.107 120.664 120.500 0.095 0.000 2.096 66 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 66 R C 2.174 178.564 176.300 0.150 0.000 1.127 66 R CA 1.896 58.078 56.100 0.136 0.000 0.968 66 R CB -0.800 29.560 30.300 0.100 0.000 0.861 66 R HN 0.568 nan 8.270 nan 0.000 0.440 67 T N 1.454 116.095 114.554 0.145 0.000 2.746 67 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 67 T C 1.926 176.708 174.700 0.138 0.000 1.039 67 T CA 1.144 63.324 62.100 0.133 0.000 1.142 67 T CB -0.152 68.797 68.868 0.135 0.000 0.866 67 T HN 0.149 nan 8.240 nan 0.000 0.444 68 I N 0.620 121.324 120.570 0.223 0.000 2.163 68 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 68 I C 2.226 178.426 176.117 0.139 0.000 1.085 68 I CA 1.437 62.905 61.300 0.281 0.000 1.347 68 I CB -0.409 37.822 38.000 0.385 0.000 1.044 68 I HN 0.220 nan 8.210 nan 0.000 0.408 69 I N 0.403 121.085 120.570 0.186 0.000 2.315 69 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 69 I C 2.155 178.319 176.117 0.079 0.000 1.117 69 I CA 1.355 62.740 61.300 0.142 0.000 1.404 69 I CB -0.383 37.750 38.000 0.222 0.000 1.071 69 I HN 0.238 nan 8.210 nan 0.000 0.419 70 D N 1.145 121.616 120.400 0.118 0.000 2.144 70 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 70 D C 2.143 178.449 176.300 0.010 0.000 0.978 70 D CA 1.250 55.352 54.000 0.170 0.000 0.833 70 D CB 0.002 40.953 40.800 0.252 0.000 0.961 70 D HN 0.274 nan 8.370 nan 0.000 0.470 71 I N -0.161 120.338 120.570 -0.119 0.000 2.252 71 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 71 I C 2.425 178.254 176.117 -0.480 0.000 1.102 71 I CA 0.759 61.870 61.300 -0.314 0.000 1.385 71 I CB -0.184 37.578 38.000 -0.398 0.000 1.064 71 I HN 0.069 nan 8.210 nan 0.000 0.414 72 M N -0.174 119.044 119.600 -0.637 0.000 2.117 72 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 72 M C 2.280 178.280 176.300 -0.500 0.000 1.065 72 M CA 1.629 56.419 55.300 -0.849 0.000 1.114 72 M CB -0.476 31.339 32.600 -1.307 0.000 1.361 72 M HN 0.079 nan 8.290 nan 0.000 0.408 73 E N 0.926 120.969 120.200 -0.261 0.000 2.118 73 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 73 E C 1.876 178.366 176.600 -0.183 0.000 0.992 73 E CA 1.479 57.944 56.400 0.109 0.000 0.804 73 E CB -0.287 29.632 29.700 0.365 0.000 0.741 73 E HN 0.458 nan 8.360 nan 0.000 0.458 74 M N -1.108 118.082 119.600 -0.683 0.000 2.086 74 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 74 M C 1.514 177.222 176.300 -0.987 0.000 1.067 74 M CA 1.593 55.937 55.300 -1.594 0.000 1.116 74 M CB -0.215 31.507 32.600 -1.463 0.000 1.348 74 M HN 0.178 nan 8.290 nan 0.000 0.407 75 Y N -0.703 119.266 120.300 -0.553 0.000 2.293 75 Y HA -0.259 4.291 4.550 -0.000 0.000 0.291 75 Y C 2.522 178.271 175.900 -0.252 0.000 1.137 75 Y CA 2.048 59.920 58.100 -0.380 0.000 1.202 75 Y CB -0.741 37.522 38.460 -0.329 0.000 0.990 75 Y HN 0.516 nan 8.280 nan 0.000 0.537 76 H N -0.275 118.773 119.070 -0.036 0.000 2.321 76 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 76 H C 2.179 177.560 175.328 0.088 0.000 1.087 76 H CA 1.617 57.749 56.048 0.140 0.000 1.319 76 H CB -0.410 29.596 29.762 0.406 0.000 1.379 76 H HN 0.192 nan 8.280 nan 0.000 0.501 77 A N 0.739 123.418 122.820 -0.235 0.000 1.908 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 77 A C 2.653 180.072 177.584 -0.275 0.000 1.181 77 A CA 1.644 53.480 52.037 -0.336 0.000 0.627 77 A CB -0.941 17.714 19.000 -0.575 0.000 0.818 77 A HN 0.489 nan 8.150 nan 0.000 0.445 78 L N -1.855 119.164 121.223 -0.340 0.000 2.072 78 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 78 L C 2.753 179.588 176.870 -0.058 0.000 1.079 78 L CA 1.462 56.152 54.840 -0.249 0.000 0.752 78 L CB -0.558 41.269 42.059 -0.386 0.000 0.906 78 L HN 0.576 nan 8.230 nan 0.000 0.436 79 H N -0.425 118.586 119.070 -0.099 0.000 2.363 79 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 79 H C 2.210 177.626 175.328 0.147 0.000 1.074 79 H CA 1.609 57.660 56.048 0.006 0.000 1.354 79 H CB 0.353 30.070 29.762 -0.074 0.000 1.397 79 H HN 0.069 nan 8.280 nan 0.000 0.516 80 V N 0.415 120.440 119.914 0.184 0.000 2.261 80 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 80 V C 2.704 178.868 176.094 0.117 0.000 1.047 80 V CA 1.882 64.273 62.300 0.152 0.000 1.015 80 V CB -0.736 31.109 31.823 0.036 0.000 0.642 80 V HN 0.378 nan 8.190 nan 0.000 0.446 81 S N -1.314 114.430 115.700 0.074 0.000 2.374 81 S HA -0.305 4.165 4.470 -0.000 0.000 0.227 81 S C 1.522 176.182 174.600 0.100 0.000 1.037 81 S CA 2.163 60.416 58.200 0.087 0.000 1.024 81 S CB -0.551 62.678 63.200 0.048 0.000 0.861 81 S HN 0.802 nan 8.310 nan 0.000 0.456 82 W N 2.504 123.735 121.300 -0.116 0.000 2.402 82 W HA -0.144 4.516 4.660 0.000 0.000 0.286 82 W C 2.461 178.891 176.519 -0.148 0.000 1.221 82 W CA 1.408 58.666 57.345 -0.145 0.000 1.257 82 W CB -0.386 28.943 29.460 -0.217 0.000 1.120 82 W HN 0.360 nan 8.180 nan 0.000 0.551 83 S N -0.358 115.349 115.700 0.011 0.000 2.489 83 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 83 S C 1.323 175.825 174.600 -0.163 0.000 0.995 83 S CA 0.896 58.992 58.200 -0.173 0.000 0.934 83 S CB -0.572 62.686 63.200 0.098 0.000 0.771 83 S HN 0.281 nan 8.310 nan 0.000 0.522 84 N N 1.120 119.772 118.700 -0.080 0.000 2.280 84 N HA 0.305 5.045 4.740 -0.000 0.000 0.192 84 N C -0.339 175.113 175.510 -0.096 0.000 1.109 84 N CA 0.050 53.069 53.050 -0.051 0.000 0.855 84 N CB -0.009 38.503 38.487 0.041 0.000 0.974 84 N HN 0.471 nan 8.380 nan 0.000 0.482 85 L N 1.482 122.598 121.223 -0.179 0.000 2.361 85 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 85 L C 1.678 178.436 176.870 -0.185 0.000 1.113 85 L CA -0.137 54.598 54.840 -0.175 0.000 0.849 85 L CB 0.888 42.807 42.059 -0.233 0.000 1.155 85 L HN -0.012 nan 8.230 nan 0.000 0.452 86 Q N 1.506 121.233 119.800 -0.120 0.000 1.967 86 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 86 Q C 0.327 176.256 176.000 -0.118 0.000 0.985 86 Q CA 1.478 57.218 55.803 -0.106 0.000 0.839 86 Q CB 0.022 28.718 28.738 -0.070 0.000 0.906 86 Q HN 0.592 nan 8.270 nan 0.000 0.423 87 D N 1.193 121.534 120.400 -0.099 0.000 2.479 87 D HA 0.000 4.640 4.640 -0.000 0.000 0.218 87 D C -0.853 175.379 176.300 -0.114 0.000 1.131 87 D CA -0.341 53.605 54.000 -0.091 0.000 0.916 87 D CB 0.276 41.042 40.800 -0.056 0.000 1.022 87 D HN 0.082 nan 8.370 nan 0.000 0.515 88 Q N 3.191 122.883 119.800 -0.180 0.000 2.359 88 Q HA 0.030 4.370 4.340 -0.000 0.000 0.249 88 Q C -0.165 175.791 176.000 -0.073 0.000 1.181 88 Q CA -0.435 55.248 55.803 -0.201 0.000 0.897 88 Q CB 0.226 28.679 28.738 -0.475 0.000 1.424 88 Q HN 0.465 nan 8.270 nan 0.000 0.478 89 Q N 2.058 121.842 119.800 -0.026 0.000 2.903 89 Q HA 0.040 4.380 4.340 -0.000 0.000 0.243 89 Q C -0.486 175.534 176.000 0.034 0.000 1.366 89 Q CA 0.144 55.948 55.803 0.002 0.000 0.898 89 Q CB -0.394 28.346 28.738 0.003 0.000 1.718 89 Q HN 0.769 nan 8.270 nan 0.000 0.557 90 S N 0.403 116.126 115.700 0.039 0.000 3.309 90 S HA -0.202 4.268 4.470 -0.000 0.000 0.373 90 S C 0.476 175.144 174.600 0.113 0.000 1.083 90 S CA 0.560 58.801 58.200 0.069 0.000 1.059 90 S CB -1.547 61.680 63.200 0.045 0.000 0.901 90 S HN 0.689 nan 8.310 nan 0.000 0.505 91 I N 2.188 122.860 120.570 0.169 0.000 2.664 91 I HA 0.002 4.171 4.170 -0.000 0.000 0.284 91 I C 0.703 176.995 176.117 0.293 0.000 1.154 91 I CA 0.007 61.442 61.300 0.225 0.000 1.402 91 I CB 0.221 38.412 38.000 0.318 0.000 1.395 91 I HN 0.153 nan 8.210 nan 0.000 0.545 92 D N 5.917 126.383 120.400 0.111 0.000 2.348 92 D HA -0.036 4.604 4.640 -0.000 0.000 0.253 92 D C 1.094 177.306 176.300 -0.146 0.000 1.161 92 D CA 0.028 54.055 54.000 0.046 0.000 0.876 92 D CB 0.973 41.782 40.800 0.015 0.000 1.160 92 D HN 0.561 nan 8.370 nan 0.000 0.459 93 E N 3.398 123.440 120.200 -0.263 0.000 2.160 93 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 93 E C 1.651 178.009 176.600 -0.402 0.000 0.991 93 E CA 0.483 56.444 56.400 -0.733 0.000 0.810 93 E CB 0.193 29.482 29.700 -0.686 0.000 0.742 93 E HN 0.424 nan 8.360 nan 0.000 0.466 94 R N 0.439 120.815 120.500 -0.205 0.000 2.140 94 R HA -0.188 4.152 4.340 -0.000 0.000 0.250 94 R C 2.033 178.267 176.300 -0.110 0.000 1.150 94 R CA 1.720 57.741 56.100 -0.132 0.000 0.966 94 R CB -0.238 30.014 30.300 -0.081 0.000 0.869 94 R HN 0.257 nan 8.270 nan 0.000 0.445 95 R N -0.756 119.677 120.500 -0.112 0.000 2.299 95 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 95 R C 1.317 177.610 176.300 -0.012 0.000 0.971 95 R CA 0.335 56.409 56.100 -0.044 0.000 1.030 95 R CB 0.311 30.583 30.300 -0.047 0.000 0.932 95 R HN -0.003 nan 8.270 nan 0.000 0.477 96 V N 1.102 120.940 119.914 -0.126 0.000 3.085 96 V HA 0.103 4.223 4.120 -0.000 0.000 0.345 96 V C -0.468 175.668 176.094 0.070 0.000 1.397 96 V CA 0.456 62.696 62.300 -0.100 0.000 1.165 96 V CB 1.072 32.630 31.823 -0.442 0.000 1.153 96 V HN 0.086 nan 8.190 nan 0.000 0.495 97 T N 0.928 115.501 114.554 0.032 0.000 2.812 97 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 97 T C -0.670 173.792 174.700 -0.398 0.000 0.990 97 T CA -0.298 61.717 62.100 -0.142 0.000 0.960 97 T CB 1.281 70.047 68.868 -0.169 0.000 0.948 97 T HN 0.120 nan 8.240 nan 0.000 0.438 98 F N 4.256 123.701 119.950 -0.843 0.000 2.571 98 F HA 0.219 4.746 4.527 -0.000 0.000 0.384 98 F C 0.701 176.261 175.800 -0.399 0.000 1.058 98 F CA -0.766 56.575 58.000 -1.099 0.000 1.200 98 F CB 0.133 38.723 39.000 -0.684 0.000 1.077 98 F HN 0.548 nan 8.300 nan 0.000 0.558 99 L N 5.445 126.205 121.223 -0.771 0.000 2.416 99 L HA 0.304 4.644 4.340 -0.000 0.000 0.216 99 L C 1.444 177.933 176.870 -0.635 0.000 1.098 99 L CA 0.495 55.025 54.840 -0.517 0.000 0.840 99 L CB -0.948 40.938 42.059 -0.288 0.000 0.981 99 L HN 0.977 nan 8.230 nan 0.000 0.462 100 G N -0.023 107.992 108.800 -1.309 0.000 2.451 100 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.208 100 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.208 100 G C -0.807 173.780 174.900 -0.522 0.000 1.248 100 G CA -0.622 43.916 45.100 -0.936 0.000 0.989 100 G HN -0.056 nan 8.290 nan 0.000 0.559 101 F N 0.123 120.158 119.950 0.142 0.000 2.664 101 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 101 F C -0.024 175.855 175.800 0.133 0.000 1.090 101 F CA -0.244 57.895 58.000 0.230 0.000 0.978 101 F CB 1.797 41.020 39.000 0.371 0.000 1.378 101 F HN 0.516 nan 8.300 nan 0.000 0.495 102 D N 0.648 121.259 120.400 0.352 0.000 2.325 102 D HA 0.427 5.067 4.640 -0.000 0.000 0.251 102 D C 0.780 177.157 176.300 0.129 0.000 1.196 102 D CA 0.219 54.322 54.000 0.171 0.000 0.866 102 D CB 1.553 42.431 40.800 0.130 0.000 1.101 102 D HN 0.617 nan 8.370 nan 0.000 0.476 103 A N 4.143 127.015 122.820 0.086 0.000 1.892 103 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 103 A C 2.087 179.678 177.584 0.012 0.000 1.188 103 A CA 2.203 54.269 52.037 0.049 0.000 0.631 103 A CB -0.858 18.157 19.000 0.024 0.000 0.822 103 A HN 0.665 nan 8.150 nan 0.000 0.447 104 A N -1.194 121.627 122.820 0.001 0.000 1.897 104 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 104 A C 2.261 179.826 177.584 -0.031 0.000 1.181 104 A CA 2.349 54.376 52.037 -0.017 0.000 0.620 104 A CB -0.792 18.198 19.000 -0.016 0.000 0.821 104 A HN 0.844 nan 8.150 nan 0.000 0.443 105 T N -3.805 110.737 114.554 -0.021 0.000 3.010 105 T HA 0.290 4.640 4.350 -0.000 0.000 0.257 105 T C 0.472 175.108 174.700 -0.107 0.000 1.020 105 T CA 0.449 62.520 62.100 -0.049 0.000 0.938 105 T CB 0.194 69.055 68.868 -0.013 0.000 1.049 105 T HN 0.440 nan 8.240 nan 0.000 0.522 106 E N 0.588 120.736 120.200 -0.086 0.000 3.575 106 E HA 0.547 4.897 4.350 -0.000 0.000 0.201 106 E C 1.270 177.740 176.600 -0.216 0.000 0.999 106 E CA -0.238 56.033 56.400 -0.215 0.000 1.315 106 E CB 0.741 30.514 29.700 0.122 0.000 1.146 106 E HN 0.442 nan 8.360 nan 0.000 0.453 107 A N 0.837 123.543 122.820 -0.190 0.000 1.930 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 107 A C 2.073 179.580 177.584 -0.129 0.000 1.175 107 A CA 1.103 53.080 52.037 -0.100 0.000 0.627 107 A CB -0.119 18.833 19.000 -0.079 0.000 0.815 107 A HN 0.162 nan 8.150 nan 0.000 0.443 108 R N -1.609 118.724 120.500 -0.278 0.000 2.105 108 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 108 R C 1.886 178.146 176.300 -0.066 0.000 1.135 108 R CA 1.823 57.795 56.100 -0.213 0.000 0.967 108 R CB -0.413 29.704 30.300 -0.304 0.000 0.861 108 R HN 0.658 nan 8.270 nan 0.000 0.442 109 Y N -0.124 120.039 120.300 -0.227 0.000 2.206 109 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 109 Y C 2.015 177.840 175.900 -0.124 0.000 1.123 109 Y CA -0.001 57.843 58.100 -0.426 0.000 1.142 109 Y CB -0.976 36.788 38.460 -1.161 0.000 1.006 109 Y HN -0.008 nan 8.280 nan 0.000 0.518 110 L N 0.500 121.842 121.223 0.198 0.000 2.012 110 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 110 L C 2.380 179.416 176.870 0.277 0.000 1.073 110 L CA 2.291 57.346 54.840 0.358 0.000 0.748 110 L CB -1.289 40.941 42.059 0.285 0.000 0.891 110 L HN 0.223 nan 8.230 nan 0.000 0.431 111 G N -1.883 107.034 108.800 0.195 0.000 2.440 111 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.218 111 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.218 111 G C 1.580 176.635 174.900 0.258 0.000 1.154 111 G CA 1.061 46.273 45.100 0.187 0.000 0.767 111 G HN 0.515 nan 8.290 nan 0.000 0.552 112 Y N 1.003 121.382 120.300 0.131 0.000 2.242 112 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 112 Y C 2.895 178.923 175.900 0.213 0.000 1.137 112 Y CA 0.932 59.127 58.100 0.159 0.000 1.181 112 Y CB -0.258 38.269 38.460 0.110 0.000 0.989 112 Y HN 0.045 nan 8.280 nan 0.000 0.527 113 V N 0.431 120.500 119.914 0.259 0.000 2.287 113 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 113 V C 2.373 178.471 176.094 0.006 0.000 1.053 113 V CA 2.399 64.766 62.300 0.113 0.000 1.027 113 V CB -0.540 31.419 31.823 0.226 0.000 0.646 113 V HN 0.322 nan 8.190 nan 0.000 0.447 114 R N -1.166 119.413 120.500 0.132 0.000 2.092 114 R HA -0.140 4.199 4.340 -0.000 0.000 0.231 114 R C 2.217 178.575 176.300 0.097 0.000 1.119 114 R CA 1.797 57.987 56.100 0.150 0.000 0.970 114 R CB -0.502 29.922 30.300 0.207 0.000 0.864 114 R HN 0.526 nan 8.270 nan 0.000 0.440 115 F N 1.136 121.058 119.950 -0.048 0.000 2.095 115 F HA -0.239 4.288 4.527 0.000 0.000 0.298 115 F C 2.128 177.816 175.800 -0.187 0.000 1.104 115 F CA 1.500 59.437 58.000 -0.105 0.000 1.232 115 F CB 0.001 38.936 39.000 -0.109 0.000 0.987 115 F HN -0.095 nan 8.300 nan 0.000 0.475 116 M N -0.417 119.049 119.600 -0.225 0.000 2.175 116 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 116 M C 2.141 178.282 176.300 -0.265 0.000 1.063 116 M CA 1.123 56.238 55.300 -0.308 0.000 1.119 116 M CB -1.261 31.176 32.600 -0.272 0.000 1.377 116 M HN 0.098 nan 8.290 nan 0.000 0.415 117 V N 0.732 120.537 119.914 -0.182 0.000 2.331 117 V HA -0.165 3.955 4.120 -0.000 0.000 0.242 117 V C 2.030 178.053 176.094 -0.118 0.000 1.034 117 V CA 1.411 63.638 62.300 -0.122 0.000 1.027 117 V CB -0.653 31.168 31.823 -0.003 0.000 0.667 117 V HN 0.387 nan 8.190 nan 0.000 0.457 118 N N -0.028 118.619 118.700 -0.090 0.000 2.333 118 N HA -0.034 4.706 4.740 -0.000 0.000 0.178 118 N C 1.581 176.994 175.510 -0.162 0.000 1.018 118 N CA 1.073 54.079 53.050 -0.074 0.000 0.882 118 N CB 0.084 38.570 38.487 -0.001 0.000 0.984 118 N HN 0.355 nan 8.380 nan 0.000 0.434 119 V N 1.455 121.180 119.914 -0.316 0.000 2.490 119 V HA 0.020 4.140 4.120 -0.000 0.000 0.238 119 V C 1.892 177.722 176.094 -0.440 0.000 1.056 119 V CA 0.970 63.006 62.300 -0.439 0.000 1.075 119 V CB -0.198 31.157 31.823 -0.780 0.000 0.746 119 V HN 0.094 nan 8.190 nan 0.000 0.479 120 E N 0.732 120.600 120.200 -0.553 0.000 2.274 120 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 120 E C 1.797 178.238 176.600 -0.266 0.000 0.996 120 E CA 0.967 57.143 56.400 -0.374 0.000 0.840 120 E CB -0.283 29.209 29.700 -0.347 0.000 0.772 120 E HN 0.690 nan 8.360 nan 0.000 0.491 121 G N 2.159 110.806 108.800 -0.255 0.000 2.147 121 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 121 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 121 G C 0.241 174.986 174.900 -0.258 0.000 1.005 121 G CA 0.529 45.501 45.100 -0.214 0.000 0.713 121 G HN 0.250 nan 8.290 nan 0.000 0.515 122 R N -0.989 119.329 120.500 -0.304 0.000 2.500 122 R HA 0.500 4.840 4.340 -0.000 0.000 0.275 122 R C 0.953 176.999 176.300 -0.423 0.000 1.051 122 R CA -0.590 55.239 56.100 -0.452 0.000 1.088 122 R CB 0.155 30.142 30.300 -0.521 0.000 1.063 122 R HN 0.550 nan 8.270 nan 0.000 0.511 123 Y N -0.021 120.023 120.300 -0.427 0.000 3.721 123 Y HA -0.284 4.266 4.550 -0.000 0.000 0.218 123 Y C 1.526 177.204 175.900 -0.370 0.000 1.188 123 Y CA 1.245 58.958 58.100 -0.646 0.000 1.607 123 Y CB -2.592 35.090 38.460 -1.297 0.000 1.496 123 Y HN 0.809 nan 8.280 nan 0.000 0.626 124 T N -5.031 109.395 114.554 -0.215 0.000 2.977 124 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 124 T C 1.278 175.922 174.700 -0.093 0.000 1.105 124 T CA 1.796 63.795 62.100 -0.168 0.000 1.116 124 T CB -0.173 68.527 68.868 -0.280 0.000 0.878 124 T HN 0.603 nan 8.240 nan 0.000 0.509 125 H N -0.266 118.919 119.070 0.191 0.000 2.548 125 H HA 0.308 4.864 4.556 -0.000 0.000 0.265 125 H C 0.085 175.609 175.328 0.327 0.000 0.969 125 H CA -0.799 55.382 56.048 0.221 0.000 1.155 125 H CB -0.327 29.544 29.762 0.183 0.000 1.394 125 H HN 0.339 nan 8.280 nan 0.000 0.570 126 F N 2.064 122.135 119.950 0.202 0.000 2.563 126 F HA -0.015 4.512 4.527 -0.000 0.000 0.363 126 F C 1.160 177.043 175.800 0.139 0.000 1.123 126 F CA -0.740 57.377 58.000 0.194 0.000 1.307 126 F CB 0.259 39.461 39.000 0.338 0.000 1.115 126 F HN -0.014 nan 8.300 nan 0.000 0.592 127 D N 2.399 122.879 120.400 0.133 0.000 2.339 127 D HA 0.254 4.894 4.640 -0.000 0.000 0.256 127 D C 0.638 176.825 176.300 -0.188 0.000 1.214 127 D CA -0.017 53.967 54.000 -0.027 0.000 0.877 127 D CB 1.186 41.934 40.800 -0.087 0.000 1.111 127 D HN 0.574 nan 8.370 nan 0.000 0.478 128 A N 3.455 126.035 122.820 -0.401 0.000 2.206 128 A HA 0.411 4.731 4.320 -0.000 0.000 0.211 128 A C 1.425 178.629 177.584 -0.633 0.000 1.158 128 A CA 0.908 52.335 52.037 -1.018 0.000 0.761 128 A CB -0.820 17.694 19.000 -0.809 0.000 0.801 128 A HN 1.002 nan 8.150 nan 0.000 0.473 129 G N -0.998 107.595 108.800 -0.345 0.000 2.598 129 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G C 0.919 175.683 174.900 -0.227 0.000 1.302 129 G CA 0.870 45.828 45.100 -0.237 0.000 0.903 129 G HN 1.354 nan 8.290 nan 0.000 0.575 130 T N -3.683 110.737 114.554 -0.223 0.000 3.065 130 T HA 0.274 4.624 4.350 -0.000 0.000 0.252 130 T C 1.208 175.577 174.700 -0.551 0.000 1.099 130 T CA 1.822 63.705 62.100 -0.362 0.000 1.063 130 T CB -0.015 68.604 68.868 -0.416 0.000 0.948 130 T HN 0.883 nan 8.240 nan 0.000 0.506 131 H N -0.047 118.967 119.070 -0.095 0.000 2.767 131 H HA 0.518 5.074 4.556 -0.000 0.000 0.235 131 H C 1.103 176.399 175.328 -0.054 0.000 1.256 131 H CA -0.368 55.645 56.048 -0.057 0.000 0.957 131 H CB 0.396 30.142 29.762 -0.028 0.000 2.117 131 H HN 0.386 nan 8.280 nan 0.000 0.602 132 G N 0.629 109.387 108.800 -0.071 0.000 2.338 132 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.296 132 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.296 132 G C 0.158 175.118 174.900 0.101 0.000 1.040 132 G CA 0.470 45.527 45.100 -0.071 0.000 1.004 132 G HN 0.539 nan 8.290 nan 0.000 0.509 133 F N -2.807 117.163 119.950 0.034 0.000 2.746 133 F HA -0.183 4.344 4.527 -0.000 0.000 0.315 133 F C 0.981 176.780 175.800 -0.002 0.000 0.666 133 F CA 0.569 58.553 58.000 -0.027 0.000 1.381 133 F CB -1.920 37.105 39.000 0.042 0.000 1.739 133 F HN 0.590 nan 8.300 nan 0.000 0.322 134 N N 1.489 120.287 118.700 0.163 0.000 2.415 134 N HA 0.530 5.270 4.740 -0.000 0.000 0.250 134 N C 0.940 176.485 175.510 0.058 0.000 1.127 134 N CA 0.717 53.842 53.050 0.126 0.000 0.945 134 N CB 1.100 39.639 38.487 0.088 0.000 1.196 134 N HN 0.269 nan 8.380 nan 0.000 0.499 135 A N 3.374 126.214 122.820 0.034 0.000 2.070 135 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 135 A C 1.021 178.598 177.584 -0.012 0.000 1.159 135 A CA 1.197 53.221 52.037 -0.022 0.000 0.656 135 A CB -0.441 18.520 19.000 -0.065 0.000 0.800 135 A HN 0.879 nan 8.150 nan 0.000 0.453 136 Q N -2.271 117.529 119.800 0.000 0.000 2.362 136 Q HA -0.180 4.160 4.340 -0.000 0.000 0.220 136 Q C 0.128 176.124 176.000 -0.008 0.000 0.713 136 Q CA 1.177 56.967 55.803 -0.022 0.000 1.345 136 Q CB -2.291 26.412 28.738 -0.058 0.000 1.570 136 Q HN 0.640 nan 8.270 nan 0.000 0.701 137 T N -0.739 113.819 114.554 0.007 0.000 2.982 137 T HA 0.502 4.852 4.350 -0.000 0.000 0.321 137 T C -2.929 171.791 174.700 0.032 0.000 1.229 137 T CA -1.687 60.419 62.100 0.009 0.000 1.044 137 T CB 1.890 70.751 68.868 -0.011 0.000 1.184 137 T HN -0.237 nan 8.240 nan 0.000 0.477 138 P HA 0.317 nan 4.420 nan 0.000 0.271 138 P C 0.122 177.463 177.300 0.068 0.000 1.216 138 P CA -0.275 62.892 63.100 0.111 0.000 0.771 138 P CB 0.393 32.158 31.700 0.109 0.000 0.864 139 M N 0.453 120.120 119.600 0.112 0.000 2.260 139 M HA 0.072 4.552 4.480 -0.000 0.000 0.326 139 M C 1.442 177.633 176.300 -0.183 0.000 0.930 139 M CA 0.092 55.252 55.300 -0.232 0.000 1.051 139 M CB -0.519 31.692 32.600 -0.649 0.000 1.748 139 M HN 0.513 nan 8.290 nan 0.000 0.606 140 W N 2.803 124.200 121.300 0.162 0.000 2.333 140 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 140 W C 1.356 177.976 176.519 0.168 0.000 1.215 140 W CA 1.961 59.500 57.345 0.323 0.000 1.278 140 W CB -0.111 29.569 29.460 0.367 0.000 1.154 140 W HN 0.316 nan 8.180 nan 0.000 0.486 141 E N 0.198 120.541 120.200 0.238 0.000 2.110 141 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 141 E C 2.151 178.737 176.600 -0.022 0.000 0.988 141 E CA 1.567 58.020 56.400 0.089 0.000 0.804 141 E CB -0.402 29.380 29.700 0.137 0.000 0.745 141 E HN 0.254 nan 8.360 nan 0.000 0.458 142 K N 0.363 120.724 120.400 -0.064 0.000 2.009 142 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 142 K C 1.958 178.530 176.600 -0.046 0.000 1.049 142 K CA 1.497 57.726 56.287 -0.098 0.000 0.929 142 K CB -0.165 32.214 32.500 -0.202 0.000 0.714 142 K HN 0.074 nan 8.250 nan 0.000 0.440 143 Y N 1.453 121.729 120.300 -0.039 0.000 2.274 143 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 143 Y C 2.508 178.309 175.900 -0.166 0.000 1.145 143 Y CA 0.827 58.878 58.100 -0.081 0.000 1.203 143 Y CB -0.496 37.922 38.460 -0.069 0.000 0.984 143 Y HN 0.201 nan 8.280 nan 0.000 0.533 144 Q N 0.208 119.945 119.800 -0.104 0.000 2.124 144 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 144 Q C 2.299 178.279 176.000 -0.033 0.000 0.977 144 Q CA 1.267 56.985 55.803 -0.141 0.000 0.850 144 Q CB -0.492 28.129 28.738 -0.195 0.000 0.901 144 Q HN 0.487 nan 8.270 nan 0.000 0.429 145 R N -0.170 120.321 120.500 -0.014 0.000 2.081 145 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 145 R C 2.469 178.776 176.300 0.012 0.000 1.131 145 R CA 1.292 57.395 56.100 0.005 0.000 0.960 145 R CB -0.224 30.078 30.300 0.004 0.000 0.856 145 R HN 0.270 nan 8.270 nan 0.000 0.436 146 M N 0.438 120.044 119.600 0.012 0.000 2.086 146 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 146 M C 2.297 178.598 176.300 0.002 0.000 1.067 146 M CA 1.701 56.992 55.300 -0.014 0.000 1.116 146 M CB -0.382 32.196 32.600 -0.036 0.000 1.348 146 M HN 0.151 nan 8.290 nan 0.000 0.407 147 L N -0.042 121.194 121.223 0.021 0.000 2.079 147 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 147 L C 2.429 179.372 176.870 0.122 0.000 1.081 147 L CA 1.029 55.918 54.840 0.081 0.000 0.752 147 L CB -0.848 41.281 42.059 0.115 0.000 0.896 147 L HN 0.472 nan 8.230 nan 0.000 0.433 148 N N -0.088 118.668 118.700 0.094 0.000 2.084 148 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 148 N C 1.777 177.328 175.510 0.069 0.000 1.030 148 N CA 1.590 54.693 53.050 0.088 0.000 0.849 148 N CB 0.139 38.657 38.487 0.052 0.000 1.012 148 N HN 0.117 nan 8.380 nan 0.000 0.423 149 V N -0.074 119.872 119.914 0.053 0.000 2.379 149 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 149 V C 2.027 178.161 176.094 0.067 0.000 1.044 149 V CA 1.363 63.689 62.300 0.045 0.000 1.036 149 V CB -0.740 31.101 31.823 0.030 0.000 0.664 149 V HN 0.441 nan 8.190 nan 0.000 0.453 150 W N 1.088 122.284 121.300 -0.172 0.000 2.317 150 W HA -0.211 4.449 4.660 -0.000 0.000 0.318 150 W C 2.620 179.012 176.519 -0.213 0.000 1.227 150 W CA 2.055 59.244 57.345 -0.259 0.000 1.269 150 W CB -0.632 28.579 29.460 -0.415 0.000 1.155 150 W HN 0.324 nan 8.180 nan 0.000 0.484 151 H N -0.418 118.526 119.070 -0.209 0.000 2.545 151 H HA 0.095 4.651 4.556 -0.000 0.000 0.282 151 H C 2.025 177.218 175.328 -0.225 0.000 1.020 151 H CA 1.408 57.236 56.048 -0.367 0.000 1.243 151 H CB -0.838 28.785 29.762 -0.232 0.000 1.377 151 H HN 0.283 nan 8.280 nan 0.000 0.581 152 A N 0.222 123.025 122.820 -0.028 0.000 2.132 152 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 152 A C 1.255 178.813 177.584 -0.043 0.000 1.154 152 A CA -0.174 51.849 52.037 -0.024 0.000 0.753 152 A CB -0.188 18.812 19.000 0.001 0.000 0.826 152 A HN 0.272 nan 8.150 nan 0.000 0.469 153 C N 1.092 120.348 119.300 -0.073 0.000 2.648 153 C HA 0.244 4.704 4.460 -0.000 0.000 0.415 153 C C -0.640 174.306 174.990 -0.073 0.000 1.366 153 C CA -0.534 58.449 59.018 -0.059 0.000 1.756 153 C CB 0.348 28.057 27.740 -0.051 0.000 2.549 153 C HN 0.446 nan 8.230 nan 0.000 0.597 154 P HA -0.106 nan 4.420 nan 0.000 0.216 154 P C 0.491 177.779 177.300 -0.020 0.000 1.150 154 P CA 1.122 64.206 63.100 -0.027 0.000 0.837 154 P CB 0.210 31.905 31.700 -0.008 0.000 0.786 155 R N -0.147 120.351 120.500 -0.002 0.000 2.460 155 R HA 0.232 4.572 4.340 -0.000 0.000 0.303 155 R C 0.866 177.156 176.300 -0.017 0.000 0.968 155 R CA -0.207 55.912 56.100 0.031 0.000 0.889 155 R CB 0.650 31.001 30.300 0.085 0.000 1.123 155 R HN -0.013 nan 8.270 nan 0.000 0.455 156 Q N 1.924 121.698 119.800 -0.043 0.000 2.408 156 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 156 Q C -0.629 175.264 176.000 -0.177 0.000 0.919 156 Q CA 0.611 56.267 55.803 -0.245 0.000 0.932 156 Q CB 0.602 28.940 28.738 -0.666 0.000 1.058 156 Q HN 0.489 nan 8.270 nan 0.000 0.517 157 Y N -0.787 119.557 120.300 0.074 0.000 2.524 157 Y HA 0.277 4.827 4.550 -0.000 0.000 0.344 157 Y C -0.161 175.675 175.900 -0.105 0.000 1.012 157 Y CA -1.207 56.844 58.100 -0.081 0.000 1.068 157 Y CB 1.227 39.555 38.460 -0.220 0.000 1.249 157 Y HN 0.096 nan 8.280 nan 0.000 0.468 158 H N 0.659 119.843 119.070 0.191 0.000 2.750 158 H HA -0.151 4.405 4.556 -0.000 0.000 0.327 158 H C -1.152 174.222 175.328 0.076 0.000 1.199 158 H CA 0.073 56.186 56.048 0.109 0.000 1.149 158 H CB -1.754 28.069 29.762 0.101 0.000 1.543 158 H HN 0.506 nan 8.280 nan 0.000 0.427 159 L N 0.670 121.966 121.223 0.122 0.000 2.395 159 L HA 0.230 4.570 4.340 -0.000 0.000 0.269 159 L C 1.387 178.297 176.870 0.068 0.000 1.133 159 L CA -0.190 54.701 54.840 0.084 0.000 0.812 159 L CB 0.987 43.079 42.059 0.054 0.000 1.125 159 L HN 0.410 nan 8.230 nan 0.000 0.452 160 S N 1.349 117.081 115.700 0.053 0.000 2.608 160 S HA 0.345 4.815 4.470 -0.000 0.000 0.261 160 S C 1.046 175.665 174.600 0.030 0.000 1.314 160 S CA -0.160 58.061 58.200 0.035 0.000 0.992 160 S CB 1.366 64.582 63.200 0.027 0.000 0.935 160 S HN 0.696 nan 8.310 nan 0.000 0.564 161 A N 1.575 124.408 122.820 0.022 0.000 1.929 161 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 161 A C 1.944 179.542 177.584 0.024 0.000 1.176 161 A CA 1.375 53.428 52.037 0.027 0.000 0.628 161 A CB -1.279 17.731 19.000 0.016 0.000 0.816 161 A HN 0.844 nan 8.150 nan 0.000 0.444 162 N N 0.618 119.328 118.700 0.018 0.000 2.069 162 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 162 N C 1.566 177.086 175.510 0.016 0.000 1.031 162 N CA 1.884 54.943 53.050 0.015 0.000 0.852 162 N CB -0.468 38.027 38.487 0.013 0.000 1.018 162 N HN 0.687 nan 8.380 nan 0.000 0.423 163 E N 0.288 120.500 120.200 0.020 0.000 2.072 163 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 163 E C 2.023 178.632 176.600 0.014 0.000 0.985 163 E CA 0.554 56.968 56.400 0.023 0.000 0.801 163 E CB -0.147 29.574 29.700 0.035 0.000 0.750 163 E HN 0.321 nan 8.360 nan 0.000 0.452 164 I N 1.849 122.426 120.570 0.012 0.000 2.151 164 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 164 I C 2.063 178.172 176.117 -0.015 0.000 1.080 164 I CA 0.964 62.259 61.300 -0.008 0.000 1.339 164 I CB -0.352 37.664 38.000 0.027 0.000 1.039 164 I HN 0.128 nan 8.210 nan 0.000 0.409 165 N N 0.489 119.193 118.700 0.006 0.000 2.188 165 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 165 N C 1.854 177.362 175.510 -0.004 0.000 1.018 165 N CA 1.164 54.216 53.050 0.004 0.000 0.858 165 N CB -0.278 38.218 38.487 0.014 0.000 0.989 165 N HN 0.497 nan 8.380 nan 0.000 0.426 166 Q N 0.432 120.232 119.800 -0.000 0.000 2.096 166 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 166 Q C 2.112 178.106 176.000 -0.009 0.000 0.982 166 Q CA 1.034 56.837 55.803 0.000 0.000 0.850 166 Q CB -0.072 28.671 28.738 0.007 0.000 0.901 166 Q HN 0.410 nan 8.270 nan 0.000 0.422 167 I N 0.969 121.526 120.570 -0.023 0.000 2.133 167 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 167 I C 2.446 178.520 176.117 -0.072 0.000 1.074 167 I CA 1.046 62.315 61.300 -0.053 0.000 1.342 167 I CB -0.502 37.440 38.000 -0.098 0.000 1.053 167 I HN 0.273 nan 8.210 nan 0.000 0.404 168 I N -0.863 119.660 120.570 -0.078 0.000 2.454 168 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 168 I C 1.401 177.505 176.117 -0.022 0.000 1.156 168 I CA 1.723 62.988 61.300 -0.058 0.000 1.433 168 I CB -0.679 37.290 38.000 -0.051 0.000 1.082 168 I HN 0.275 nan 8.210 nan 0.000 0.432 169 N N 1.976 120.666 118.700 -0.016 0.000 2.398 169 N HA 0.252 4.992 4.740 -0.000 0.000 0.188 169 N C 0.834 176.342 175.510 -0.004 0.000 1.122 169 N CA 0.487 53.533 53.050 -0.006 0.000 0.866 169 N CB 0.375 38.861 38.487 -0.002 0.000 0.970 169 N HN 0.491 nan 8.380 nan 0.000 0.462 170 A N 0.000 122.816 122.820 -0.007 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 170 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486