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 2dc3_1_B DATA FIRST_RESID 4 DATA SEQUENCE VPGEMEIERR ERSEELSEAE RKAVQAMWAR LYANCEDVGV AILVRFFVNF DATA SEQUENCE PSAKQYFSQF KHMEDPLEME RSPQLRKHAC RVMGALNTVV ENLHDPDKVS DATA SEQUENCE SVLALVGKAH ALKHKVEPVY FKILSGVILE VVAEEFASDF PPETQRAWAK DATA SEQUENCE LRGLIYSHVT AAYKEVGW 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.087 176.094 -0.011 0.000 1.182 4 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 4 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 5 P HA 0.640 nan 4.420 nan 0.000 0.281 5 P C 0.352 177.646 177.300 -0.010 0.000 1.264 5 P CA -0.159 62.934 63.100 -0.011 0.000 0.824 5 P CB 1.054 32.747 31.700 -0.013 0.000 1.092 6 G N -0.139 108.656 108.800 -0.009 0.000 2.614 6 G HA2 -0.040 3.921 3.960 0.002 0.000 0.239 6 G HA3 -0.040 3.921 3.960 0.002 0.000 0.239 6 G C 0.710 175.605 174.900 -0.008 0.000 1.240 6 G CA -0.236 44.859 45.100 -0.008 0.000 0.842 6 G HN 0.775 nan 8.290 nan 0.000 0.584 7 E N 0.656 120.852 120.200 -0.007 0.000 2.086 7 E HA -0.247 4.105 4.350 0.002 0.000 0.200 7 E C 2.196 178.792 176.600 -0.007 0.000 1.012 7 E CA 1.276 57.672 56.400 -0.007 0.000 0.812 7 E CB -0.057 29.640 29.700 -0.005 0.000 0.743 7 E HN 0.431 nan 8.360 nan 0.000 0.453 8 M N 0.838 120.434 119.600 -0.007 0.000 2.296 8 M HA -0.109 4.373 4.480 0.002 0.000 0.265 8 M C 1.420 177.715 176.300 -0.009 0.000 1.064 8 M CA 1.568 56.864 55.300 -0.007 0.000 1.109 8 M CB -0.332 32.264 32.600 -0.007 0.000 1.396 8 M HN 0.017 nan 8.290 nan 0.000 0.430 9 E N -0.362 119.833 120.200 -0.010 0.000 2.158 9 E HA 0.010 4.362 4.350 0.002 0.000 0.191 9 E C 1.959 178.552 176.600 -0.012 0.000 0.982 9 E CA 0.856 57.249 56.400 -0.011 0.000 0.823 9 E CB -0.188 29.505 29.700 -0.012 0.000 0.766 9 E HN 0.505 nan 8.360 nan 0.000 0.468 10 I N 1.033 121.596 120.570 -0.012 0.000 2.179 10 I HA -0.248 3.923 4.170 0.002 0.000 0.242 10 I C 2.516 178.626 176.117 -0.012 0.000 1.088 10 I CA 1.104 62.396 61.300 -0.012 0.000 1.357 10 I CB -0.192 37.801 38.000 -0.011 0.000 1.051 10 I HN 0.141 nan 8.210 nan 0.000 0.409 11 E N 1.273 121.467 120.200 -0.010 0.000 2.097 11 E HA -0.261 4.091 4.350 0.002 0.000 0.196 11 E C 2.284 178.879 176.600 -0.010 0.000 1.000 11 E CA 1.443 57.838 56.400 -0.008 0.000 0.804 11 E CB 0.037 29.733 29.700 -0.007 0.000 0.740 11 E HN 0.320 nan 8.360 nan 0.000 0.454 12 R N 0.183 120.676 120.500 -0.011 0.000 2.073 12 R HA -0.001 4.340 4.340 0.002 0.000 0.229 12 R C 2.509 178.799 176.300 -0.016 0.000 1.120 12 R CA 0.708 56.800 56.100 -0.013 0.000 0.967 12 R CB -0.685 29.607 30.300 -0.014 0.000 0.862 12 R HN 0.190 nan 8.270 nan 0.000 0.436 13 R N 1.080 121.570 120.500 -0.017 0.000 2.105 13 R HA -0.136 4.205 4.340 0.002 0.000 0.239 13 R C 1.958 178.246 176.300 -0.021 0.000 1.135 13 R CA 1.527 57.615 56.100 -0.021 0.000 0.967 13 R CB -0.008 30.279 30.300 -0.022 0.000 0.861 13 R HN 0.367 nan 8.270 nan 0.000 0.442 14 E N -0.378 119.812 120.200 -0.017 0.000 2.160 14 E HA -0.201 4.151 4.350 0.002 0.000 0.195 14 E C 1.692 178.285 176.600 -0.012 0.000 0.991 14 E CA 1.068 57.459 56.400 -0.015 0.000 0.810 14 E CB 0.045 29.739 29.700 -0.010 0.000 0.742 14 E HN 0.318 nan 8.360 nan 0.000 0.466 15 R N 0.406 120.899 120.500 -0.011 0.000 2.334 15 R HA 0.156 4.497 4.340 0.002 0.000 0.216 15 R C 0.724 177.016 176.300 -0.013 0.000 0.905 15 R CA -0.155 55.940 56.100 -0.009 0.000 1.064 15 R CB 0.588 30.883 30.300 -0.008 0.000 1.046 15 R HN -0.119 nan 8.270 nan 0.000 0.508 16 S N 0.925 116.614 115.700 -0.017 0.000 2.564 16 S HA -0.022 4.449 4.470 0.002 0.000 0.278 16 S C 1.227 175.815 174.600 -0.021 0.000 1.333 16 S CA -0.406 57.782 58.200 -0.021 0.000 1.048 16 S CB 1.364 64.549 63.200 -0.024 0.000 0.900 16 S HN 0.263 nan 8.310 nan 0.000 0.505 17 E N 3.093 123.281 120.200 -0.021 0.000 2.095 17 E HA -0.230 4.122 4.350 0.002 0.000 0.212 17 E C 0.178 176.767 176.600 -0.019 0.000 1.044 17 E CA 1.891 58.282 56.400 -0.016 0.000 0.857 17 E CB -0.094 29.591 29.700 -0.024 0.000 0.764 17 E HN 0.809 nan 8.360 nan 0.000 0.462 18 E N -0.196 119.989 120.200 -0.024 0.000 2.354 18 E HA 0.155 4.506 4.350 0.002 0.000 0.269 18 E C -0.728 175.842 176.600 -0.051 0.000 1.036 18 E CA -0.573 55.806 56.400 -0.034 0.000 0.876 18 E CB 0.849 30.531 29.700 -0.030 0.000 1.009 18 E HN 0.092 nan 8.360 nan 0.000 0.416 19 L N 2.423 123.602 121.223 -0.073 0.000 2.397 19 L HA 0.048 4.389 4.340 0.002 0.000 0.271 19 L C 0.741 177.567 176.870 -0.072 0.000 1.148 19 L CA 0.351 55.137 54.840 -0.090 0.000 0.825 19 L CB 0.939 42.916 42.059 -0.135 0.000 1.117 19 L HN 0.538 nan 8.230 nan 0.000 0.456 20 S N 1.054 116.713 115.700 -0.068 0.000 2.617 20 S HA 0.071 4.542 4.470 0.002 0.000 0.259 20 S C 1.067 175.631 174.600 -0.061 0.000 1.301 20 S CA -0.092 58.075 58.200 -0.055 0.000 0.984 20 S CB 0.409 63.579 63.200 -0.050 0.000 0.954 20 S HN 0.733 nan 8.310 nan 0.000 0.572 21 E N 0.698 120.869 120.200 -0.048 0.000 2.085 21 E HA -0.174 4.177 4.350 0.002 0.000 0.194 21 E C 2.137 178.701 176.600 -0.060 0.000 0.994 21 E CA 1.222 57.594 56.400 -0.048 0.000 0.801 21 E CB -0.605 29.073 29.700 -0.038 0.000 0.743 21 E HN 0.803 nan 8.360 nan 0.000 0.453 22 A N 0.892 123.677 122.820 -0.058 0.000 1.898 22 A HA -0.207 4.114 4.320 0.002 0.000 0.216 22 A C 1.906 179.438 177.584 -0.087 0.000 1.181 22 A CA 1.610 53.609 52.037 -0.062 0.000 0.620 22 A CB -0.439 18.530 19.000 -0.052 0.000 0.819 22 A HN 0.316 nan 8.150 nan 0.000 0.442 23 E N -0.780 119.359 120.200 -0.101 0.000 2.072 23 E HA -0.183 4.169 4.350 0.002 0.000 0.191 23 E C 2.285 178.772 176.600 -0.189 0.000 0.985 23 E CA 1.090 57.403 56.400 -0.146 0.000 0.801 23 E CB -0.181 29.436 29.700 -0.139 0.000 0.750 23 E HN 0.617 nan 8.360 nan 0.000 0.452 24 R N 1.594 122.002 120.500 -0.153 0.000 2.083 24 R HA -0.180 4.162 4.340 0.002 0.000 0.237 24 R C 1.972 178.185 176.300 -0.144 0.000 1.137 24 R CA 1.719 57.724 56.100 -0.159 0.000 0.951 24 R CB 0.038 30.276 30.300 -0.102 0.000 0.851 24 R HN -0.011 nan 8.270 nan 0.000 0.434 25 K N -0.209 120.129 120.400 -0.104 0.000 2.097 25 K HA -0.076 4.245 4.320 0.002 0.000 0.205 25 K C 2.107 178.660 176.600 -0.080 0.000 1.050 25 K CA 1.190 57.431 56.287 -0.075 0.000 0.938 25 K CB -0.096 32.370 32.500 -0.056 0.000 0.718 25 K HN 0.266 nan 8.250 nan 0.000 0.442 26 A N 1.089 123.841 122.820 -0.112 0.000 1.877 26 A HA -0.130 4.191 4.320 0.002 0.000 0.216 26 A C 2.384 179.887 177.584 -0.135 0.000 1.186 26 A CA 1.447 53.415 52.037 -0.114 0.000 0.620 26 A CB -0.724 18.193 19.000 -0.139 0.000 0.822 26 A HN 0.059 nan 8.150 nan 0.000 0.443 27 V N 0.034 119.764 119.914 -0.307 0.000 2.295 27 V HA -0.333 3.788 4.120 0.002 0.000 0.246 27 V C 2.680 178.687 176.094 -0.145 0.000 1.049 27 V CA 2.330 64.317 62.300 -0.522 0.000 1.024 27 V CB -0.966 30.315 31.823 -0.904 0.000 0.648 27 V HN 0.642 nan 8.190 nan 0.000 0.447 28 Q N -0.314 119.429 119.800 -0.094 0.000 2.084 28 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 28 Q C 2.430 178.516 176.000 0.143 0.000 0.978 28 Q CA 1.833 57.665 55.803 0.049 0.000 0.844 28 Q CB -0.423 28.315 28.738 0.000 0.000 0.898 28 Q HN 0.683 nan 8.270 nan 0.000 0.426 29 A N 0.660 123.528 122.820 0.080 0.000 1.902 29 A HA -0.186 4.135 4.320 0.002 0.000 0.217 29 A C 2.046 179.720 177.584 0.151 0.000 1.181 29 A CA 1.479 53.575 52.037 0.099 0.000 0.623 29 A CB -0.446 18.585 19.000 0.052 0.000 0.818 29 A HN 0.284 nan 8.150 nan 0.000 0.443 30 M N -1.847 117.829 119.600 0.128 0.000 2.156 30 M HA -0.095 4.387 4.480 0.002 0.000 0.264 30 M C 2.229 178.778 176.300 0.414 0.000 1.067 30 M CA 1.376 56.710 55.300 0.056 0.000 1.131 30 M CB -0.363 32.082 32.600 -0.258 0.000 1.368 30 M HN 0.782 nan 8.290 nan 0.000 0.416 31 W N 1.702 123.222 121.300 0.367 0.000 2.338 31 W HA -0.248 4.415 4.660 0.006 0.000 0.304 31 W C 2.174 178.868 176.519 0.290 0.000 1.212 31 W CA 1.945 59.519 57.345 0.381 0.000 1.264 31 W CB -0.272 29.348 29.460 0.267 0.000 1.142 31 W HN 0.254 nan 8.180 nan 0.000 0.512 32 A N 1.219 124.147 122.820 0.180 0.000 1.948 32 A HA -0.289 4.033 4.320 0.002 0.000 0.220 32 A C 1.993 179.590 177.584 0.021 0.000 1.177 32 A CA 2.304 54.390 52.037 0.082 0.000 0.636 32 A CB -1.063 18.029 19.000 0.153 0.000 0.815 32 A HN 0.454 nan 8.150 nan 0.000 0.449 33 R N -0.247 120.315 120.500 0.103 0.000 2.096 33 R HA -0.028 4.314 4.340 0.002 0.000 0.235 33 R C 1.848 178.119 176.300 -0.048 0.000 1.127 33 R CA 1.518 57.668 56.100 0.083 0.000 0.968 33 R CB -0.431 30.013 30.300 0.240 0.000 0.861 33 R HN 0.515 nan 8.270 nan 0.000 0.440 34 L N -0.867 120.282 121.223 -0.124 0.000 2.044 34 L HA -0.132 4.209 4.340 0.002 0.000 0.205 34 L C 2.262 178.885 176.870 -0.411 0.000 1.075 34 L CA 1.233 55.903 54.840 -0.284 0.000 0.747 34 L CB -0.649 41.198 42.059 -0.354 0.000 0.903 34 L HN 0.235 nan 8.230 nan 0.000 0.435 35 Y N 1.004 120.867 120.300 -0.728 0.000 2.333 35 Y HA -0.196 4.357 4.550 0.006 0.000 0.290 35 Y C 2.420 178.187 175.900 -0.220 0.000 1.144 35 Y CA 0.926 58.719 58.100 -0.513 0.000 1.228 35 Y CB -0.162 38.017 38.460 -0.468 0.000 0.985 35 Y HN 0.116 nan 8.280 nan 0.000 0.542 36 A N -0.179 122.521 122.820 -0.200 0.000 2.121 36 A HA -0.124 4.198 4.320 0.002 0.000 0.218 36 A C 1.121 178.580 177.584 -0.209 0.000 1.154 36 A CA 1.387 53.324 52.037 -0.167 0.000 0.679 36 A CB -0.394 18.564 19.000 -0.069 0.000 0.795 36 A HN 0.499 nan 8.150 nan 0.000 0.458 37 N N -0.238 118.322 118.700 -0.233 0.000 2.610 37 N HA 0.088 4.829 4.740 0.002 0.000 0.309 37 N C 1.131 176.499 175.510 -0.236 0.000 1.536 37 N CA 0.513 53.443 53.050 -0.200 0.000 0.954 37 N CB -0.075 38.321 38.487 -0.152 0.000 1.310 37 N HN 0.632 nan 8.380 nan 0.000 0.502 38 C N -0.974 118.114 119.300 -0.354 0.000 2.385 38 C HA -0.147 4.315 4.460 0.002 0.000 0.275 38 C C 2.303 177.190 174.990 -0.172 0.000 1.207 38 C CA 0.893 59.700 59.018 -0.351 0.000 1.760 38 C CB -0.807 26.577 27.740 -0.593 0.000 2.051 38 C HN 0.550 nan 8.230 nan 0.000 0.467 39 E N 1.199 121.312 120.200 -0.146 0.000 2.015 39 E HA -0.216 4.135 4.350 0.002 0.000 0.191 39 E C 1.762 178.318 176.600 -0.072 0.000 0.991 39 E CA 1.792 58.142 56.400 -0.084 0.000 0.802 39 E CB -0.244 29.413 29.700 -0.072 0.000 0.759 39 E HN 0.588 nan 8.360 nan 0.000 0.447 40 D N 0.043 120.392 120.400 -0.084 0.000 2.144 40 D HA -0.129 4.513 4.640 0.002 0.000 0.199 40 D C 2.058 178.316 176.300 -0.070 0.000 0.984 40 D CA 0.790 54.747 54.000 -0.072 0.000 0.834 40 D CB -0.126 40.627 40.800 -0.077 0.000 0.955 40 D HN 0.098 nan 8.370 nan 0.000 0.465 41 V N 0.804 120.665 119.914 -0.087 0.000 2.307 41 V HA -0.125 3.997 4.120 0.002 0.000 0.245 41 V C 2.536 178.605 176.094 -0.042 0.000 1.045 41 V CA 1.998 64.251 62.300 -0.077 0.000 1.024 41 V CB -0.943 30.812 31.823 -0.113 0.000 0.651 41 V HN 0.239 nan 8.190 nan 0.000 0.449 42 G N -0.296 108.484 108.800 -0.033 0.000 2.418 42 G HA2 -0.204 3.758 3.960 0.002 0.000 0.217 42 G HA3 -0.204 3.758 3.960 0.002 0.000 0.217 42 G C 1.680 176.576 174.900 -0.006 0.000 1.158 42 G CA 1.252 46.352 45.100 -0.001 0.000 0.771 42 G HN 0.372 nan 8.290 nan 0.000 0.545 43 V N 1.475 121.379 119.914 -0.018 0.000 2.358 43 V HA -0.103 4.018 4.120 0.002 0.000 0.246 43 V C 3.320 179.407 176.094 -0.013 0.000 1.047 43 V CA 1.956 64.246 62.300 -0.017 0.000 1.035 43 V CB -0.780 31.023 31.823 -0.033 0.000 0.658 43 V HN 0.478 nan 8.190 nan 0.000 0.452 44 A N -0.063 122.744 122.820 -0.022 0.000 1.902 44 A HA -0.191 4.130 4.320 0.002 0.000 0.217 44 A C 2.183 179.766 177.584 -0.002 0.000 1.181 44 A CA 1.960 53.987 52.037 -0.018 0.000 0.623 44 A CB -0.546 18.435 19.000 -0.033 0.000 0.818 44 A HN 0.500 nan 8.150 nan 0.000 0.443 45 I N -0.369 120.199 120.570 -0.004 0.000 2.127 45 I HA -0.285 3.886 4.170 0.002 0.000 0.241 45 I C 2.430 178.550 176.117 0.004 0.000 1.075 45 I CA 1.375 62.675 61.300 -0.001 0.000 1.334 45 I CB -0.335 37.660 38.000 -0.009 0.000 1.040 45 I HN 0.300 nan 8.210 nan 0.000 0.405 46 L N -0.268 120.953 121.223 -0.003 0.000 2.093 46 L HA -0.167 4.174 4.340 0.002 0.000 0.208 46 L C 2.563 179.464 176.870 0.051 0.000 1.085 46 L CA 0.876 55.703 54.840 -0.023 0.000 0.755 46 L CB -0.512 41.596 42.059 0.082 0.000 0.904 46 L HN 0.109 nan 8.230 nan 0.000 0.435 47 V N -0.143 119.821 119.914 0.084 0.000 2.307 47 V HA -0.283 3.839 4.120 0.002 0.000 0.245 47 V C 2.670 178.823 176.094 0.098 0.000 1.045 47 V CA 1.746 64.109 62.300 0.105 0.000 1.024 47 V CB -0.622 31.220 31.823 0.031 0.000 0.651 47 V HN 0.442 nan 8.190 nan 0.000 0.449 48 R N -0.728 119.817 120.500 0.074 0.000 2.091 48 R HA -0.232 4.110 4.340 0.002 0.000 0.238 48 R C 2.280 178.674 176.300 0.156 0.000 1.136 48 R CA 2.218 58.372 56.100 0.089 0.000 0.959 48 R CB -0.429 29.916 30.300 0.075 0.000 0.856 48 R HN 0.485 nan 8.270 nan 0.000 0.437 49 F N 0.556 120.487 119.950 -0.031 0.000 2.075 49 F HA -0.184 4.345 4.527 0.004 0.000 0.297 49 F C 1.590 177.435 175.800 0.074 0.000 1.113 49 F CA 1.519 59.499 58.000 -0.034 0.000 1.218 49 F CB -0.601 38.197 39.000 -0.336 0.000 0.984 49 F HN -0.057 nan 8.300 nan 0.000 0.472 50 F N -0.159 119.774 119.950 -0.027 0.000 2.234 50 F HA -0.093 4.435 4.527 0.003 0.000 0.299 50 F C 2.422 178.168 175.800 -0.090 0.000 1.087 50 F CA 1.049 58.963 58.000 -0.144 0.000 1.340 50 F CB -1.399 37.588 39.000 -0.022 0.000 1.031 50 F HN -0.162 nan 8.300 nan 0.000 0.500 51 V N 0.246 120.231 119.914 0.119 0.000 2.358 51 V HA -0.246 3.875 4.120 0.002 0.000 0.246 51 V C 2.107 178.168 176.094 -0.055 0.000 1.047 51 V CA 1.828 64.146 62.300 0.031 0.000 1.035 51 V CB -0.498 31.338 31.823 0.021 0.000 0.658 51 V HN 0.361 nan 8.190 nan 0.000 0.452 52 N N -0.873 117.777 118.700 -0.082 0.000 2.409 52 N HA 0.010 4.751 4.740 0.002 0.000 0.179 52 N C 0.123 175.151 175.510 -0.803 0.000 1.032 52 N CA 0.889 53.730 53.050 -0.349 0.000 0.898 52 N CB 0.221 38.560 38.487 -0.246 0.000 0.971 52 N HN 0.454 nan 8.380 nan 0.000 0.441 53 F N 0.427 120.307 119.950 -0.117 0.000 2.646 53 F HA 0.332 4.861 4.527 0.004 0.000 0.336 53 F C -1.730 173.999 175.800 -0.118 0.000 1.437 53 F CA -1.684 56.238 58.000 -0.130 0.000 1.142 53 F CB 1.599 40.456 39.000 -0.238 0.000 1.530 53 F HN -0.146 nan 8.300 nan 0.000 0.591 54 P HA -0.185 nan 4.420 nan 0.000 0.221 54 P C 1.619 178.944 177.300 0.041 0.000 1.145 54 P CA 1.452 64.577 63.100 0.041 0.000 0.795 54 P CB 0.108 31.809 31.700 0.002 0.000 0.775 55 S N 0.310 116.061 115.700 0.086 0.000 2.419 55 S HA -0.102 4.370 4.470 0.002 0.000 0.235 55 S C 2.150 176.722 174.600 -0.046 0.000 1.019 55 S CA 1.107 59.359 58.200 0.087 0.000 0.982 55 S CB -1.296 62.058 63.200 0.256 0.000 0.789 55 S HN 0.172 nan 8.310 nan 0.000 0.490 56 A N 1.768 124.528 122.820 -0.100 0.000 2.119 56 A HA 0.119 4.440 4.320 0.002 0.000 0.217 56 A C 2.134 179.821 177.584 0.171 0.000 1.153 56 A CA 0.861 52.763 52.037 -0.225 0.000 0.692 56 A CB -0.435 18.361 19.000 -0.341 0.000 0.799 56 A HN 0.589 nan 8.150 nan 0.000 0.458 57 K N 0.255 120.686 120.400 0.051 0.000 2.283 57 K HA -0.207 4.115 4.320 0.002 0.000 0.202 57 K C 2.154 178.619 176.600 -0.225 0.000 1.048 57 K CA 1.331 57.508 56.287 -0.183 0.000 0.948 57 K CB -0.190 32.166 32.500 -0.241 0.000 0.742 57 K HN 0.871 nan 8.250 nan 0.000 0.458 58 Q N 0.091 119.712 119.800 -0.298 0.000 2.248 58 Q HA -0.224 4.118 4.340 0.002 0.000 0.208 58 Q C 0.966 176.717 176.000 -0.416 0.000 0.984 58 Q CA 1.718 57.281 55.803 -0.399 0.000 0.875 58 Q CB -0.510 27.920 28.738 -0.512 0.000 0.910 58 Q HN 0.410 nan 8.270 nan 0.000 0.433 59 Y N -0.548 119.661 120.300 -0.152 0.000 2.583 59 Y HA 0.171 4.723 4.550 0.004 0.000 0.293 59 Y C -0.003 175.540 175.900 -0.595 0.000 1.157 59 Y CA -0.151 57.757 58.100 -0.320 0.000 1.315 59 Y CB 0.216 38.448 38.460 -0.380 0.000 1.021 59 Y HN 0.015 nan 8.280 nan 0.000 0.536 60 F N 0.034 119.780 119.950 -0.340 0.000 2.311 60 F HA 0.224 4.752 4.527 0.002 0.000 0.371 60 F C 1.389 176.886 175.800 -0.505 0.000 1.083 60 F CA -0.929 56.727 58.000 -0.573 0.000 1.113 60 F CB 0.932 39.121 39.000 -1.351 0.000 1.349 60 F HN -0.106 nan 8.300 nan 0.000 0.470 61 S N 0.945 116.559 115.700 -0.142 0.000 2.419 61 S HA -0.233 4.238 4.470 0.002 0.000 0.235 61 S C 1.373 175.962 174.600 -0.018 0.000 1.019 61 S CA 1.166 59.321 58.200 -0.076 0.000 0.982 61 S CB -0.266 62.912 63.200 -0.036 0.000 0.789 61 S HN 0.742 nan 8.310 nan 0.000 0.490 62 Q N 0.048 119.861 119.800 0.022 0.000 2.424 62 Q HA 0.223 4.564 4.340 0.002 0.000 0.204 62 Q C 1.008 177.161 176.000 0.256 0.000 0.933 62 Q CA 0.726 56.617 55.803 0.147 0.000 0.929 62 Q CB -0.001 28.848 28.738 0.184 0.000 1.037 62 Q HN 0.963 nan 8.270 nan 0.000 0.511 63 F N -1.905 118.077 119.950 0.053 0.000 2.838 63 F HA 0.349 4.878 4.527 0.002 0.000 0.329 63 F C 1.237 176.910 175.800 -0.211 0.000 1.116 63 F CA -0.729 57.188 58.000 -0.138 0.000 1.155 63 F CB 0.020 38.886 39.000 -0.223 0.000 1.106 63 F HN -0.208 nan 8.300 nan 0.000 0.538 64 K N 1.258 121.509 120.400 -0.249 0.000 2.280 64 K HA -0.219 4.103 4.320 0.002 0.000 0.202 64 K C 1.423 177.981 176.600 -0.070 0.000 1.047 64 K CA 1.967 58.130 56.287 -0.207 0.000 0.942 64 K CB -1.018 31.377 32.500 -0.174 0.000 0.739 64 K HN 0.612 nan 8.250 nan 0.000 0.457 65 H N 0.240 119.276 119.070 -0.056 0.000 2.548 65 H HA 0.233 4.791 4.556 0.002 0.000 0.265 65 H C 0.172 175.497 175.328 -0.006 0.000 0.969 65 H CA -0.274 55.757 56.048 -0.029 0.000 1.155 65 H CB -0.249 29.500 29.762 -0.021 0.000 1.394 65 H HN 0.119 nan 8.280 nan 0.000 0.570 66 M N 1.594 120.898 119.600 -0.494 0.000 2.216 66 M HA 0.111 4.592 4.480 0.002 0.000 0.356 66 M C 0.485 176.699 176.300 -0.143 0.000 1.205 66 M CA -0.131 54.957 55.300 -0.353 0.000 1.122 66 M CB 1.579 33.981 32.600 -0.330 0.000 1.571 66 M HN 0.033 nan 8.290 nan 0.000 0.464 67 E N 0.449 120.594 120.200 -0.091 0.000 2.465 67 E HA 0.054 4.406 4.350 0.002 0.000 0.209 67 E C -0.446 176.126 176.600 -0.046 0.000 0.951 67 E CA 0.298 56.666 56.400 -0.052 0.000 0.997 67 E CB 0.316 29.997 29.700 -0.032 0.000 1.025 67 E HN 0.591 nan 8.360 nan 0.000 0.500 68 D N 1.916 122.284 120.400 -0.053 0.000 2.316 68 D HA 0.086 4.727 4.640 0.002 0.000 0.245 68 D C -1.851 174.416 176.300 -0.055 0.000 1.171 68 D CA -2.348 51.625 54.000 -0.045 0.000 0.856 68 D CB 1.755 42.532 40.800 -0.039 0.000 1.090 68 D HN -0.221 nan 8.370 nan 0.000 0.476 69 P HA -0.104 nan 4.420 nan 0.000 0.220 69 P C 1.396 178.663 177.300 -0.056 0.000 1.148 69 P CA 0.313 63.386 63.100 -0.044 0.000 0.803 69 P CB 0.338 32.022 31.700 -0.026 0.000 0.782 70 L N -0.173 121.020 121.223 -0.048 0.000 2.056 70 L HA -0.113 4.228 4.340 0.002 0.000 0.207 70 L C 2.403 179.238 176.870 -0.060 0.000 1.078 70 L CA 1.756 56.567 54.840 -0.048 0.000 0.749 70 L CB -1.747 40.290 42.059 -0.036 0.000 0.901 70 L HN 0.052 nan 8.230 nan 0.000 0.433 71 E N -0.848 119.314 120.200 -0.063 0.000 2.072 71 E HA -0.211 4.141 4.350 0.002 0.000 0.191 71 E C 2.297 178.828 176.600 -0.115 0.000 0.985 71 E CA 0.979 57.337 56.400 -0.070 0.000 0.801 71 E CB 0.001 29.664 29.700 -0.062 0.000 0.750 71 E HN 0.382 nan 8.360 nan 0.000 0.452 72 M N 0.373 119.882 119.600 -0.152 0.000 2.108 72 M HA -0.198 4.284 4.480 0.002 0.000 0.261 72 M C 2.388 178.516 176.300 -0.286 0.000 1.066 72 M CA 1.591 56.726 55.300 -0.276 0.000 1.107 72 M CB -0.333 32.111 32.600 -0.260 0.000 1.356 72 M HN 0.147 nan 8.290 nan 0.000 0.406 73 E N 0.657 120.756 120.200 -0.168 0.000 2.118 73 E HA -0.213 4.138 4.350 0.002 0.000 0.195 73 E C 1.814 178.343 176.600 -0.117 0.000 0.992 73 E CA 1.261 57.584 56.400 -0.128 0.000 0.804 73 E CB 0.121 29.774 29.700 -0.079 0.000 0.741 73 E HN 0.460 nan 8.360 nan 0.000 0.458 74 R N 0.267 120.705 120.500 -0.102 0.000 2.297 74 R HA 0.097 4.438 4.340 0.002 0.000 0.197 74 R C 0.851 177.109 176.300 -0.069 0.000 0.943 74 R CA 0.100 56.158 56.100 -0.070 0.000 1.038 74 R CB 0.202 30.474 30.300 -0.047 0.000 0.957 74 R HN -0.077 nan 8.270 nan 0.000 0.484 75 S N 1.781 117.410 115.700 -0.119 0.000 2.498 75 S HA 0.077 4.548 4.470 0.002 0.000 0.281 75 S C -1.691 172.882 174.600 -0.045 0.000 1.265 75 S CA -1.480 56.669 58.200 -0.084 0.000 1.071 75 S CB 0.868 63.962 63.200 -0.176 0.000 0.894 75 S HN -0.070 nan 8.310 nan 0.000 0.491 76 P HA -0.157 nan 4.420 nan 0.000 0.216 76 P C 1.466 178.821 177.300 0.091 0.000 1.150 76 P CA 0.984 64.112 63.100 0.047 0.000 0.837 76 P CB 0.093 31.828 31.700 0.059 0.000 0.786 77 Q N -0.546 119.346 119.800 0.153 0.000 2.084 77 Q HA -0.179 4.163 4.340 0.002 0.000 0.202 77 Q C 2.051 178.208 176.000 0.261 0.000 0.978 77 Q CA 1.161 57.124 55.803 0.267 0.000 0.844 77 Q CB -0.643 28.331 28.738 0.394 0.000 0.898 77 Q HN 0.208 nan 8.270 nan 0.000 0.426 78 L N 0.201 121.425 121.223 0.002 0.000 2.056 78 L HA -0.177 4.165 4.340 0.002 0.000 0.207 78 L C 2.404 179.265 176.870 -0.016 0.000 1.078 78 L CA 1.315 56.005 54.840 -0.251 0.000 0.749 78 L CB -0.115 41.449 42.059 -0.825 0.000 0.901 78 L HN 0.132 nan 8.230 nan 0.000 0.433 79 R N -0.247 120.241 120.500 -0.019 0.000 2.092 79 R HA -0.135 4.206 4.340 0.002 0.000 0.231 79 R C 2.300 178.644 176.300 0.072 0.000 1.119 79 R CA 1.455 57.563 56.100 0.014 0.000 0.970 79 R CB -0.242 30.055 30.300 -0.005 0.000 0.864 79 R HN 0.380 nan 8.270 nan 0.000 0.440 80 K N -0.296 120.172 120.400 0.113 0.000 2.057 80 K HA -0.193 4.128 4.320 0.002 0.000 0.207 80 K C 2.131 178.849 176.600 0.197 0.000 1.049 80 K CA 1.242 57.614 56.287 0.143 0.000 0.931 80 K CB -0.297 32.297 32.500 0.157 0.000 0.714 80 K HN 0.369 nan 8.250 nan 0.000 0.440 81 H N 0.385 119.554 119.070 0.164 0.000 2.353 81 H HA -0.076 4.482 4.556 0.003 0.000 0.300 81 H C 1.915 177.337 175.328 0.157 0.000 1.090 81 H CA 1.392 57.568 56.048 0.213 0.000 1.327 81 H CB 0.204 30.161 29.762 0.324 0.000 1.383 81 H HN 0.222 nan 8.280 nan 0.000 0.508 82 A N 0.475 123.348 122.820 0.089 0.000 1.883 82 A HA -0.202 4.119 4.320 0.002 0.000 0.217 82 A C 2.883 180.473 177.584 0.010 0.000 1.186 82 A CA 1.612 53.657 52.037 0.014 0.000 0.624 82 A CB -1.237 17.780 19.000 0.028 0.000 0.822 82 A HN 0.620 nan 8.150 nan 0.000 0.444 83 C N -0.975 118.348 119.300 0.038 0.000 2.446 83 C HA -0.040 4.422 4.460 0.002 0.000 0.277 83 C C 2.866 177.907 174.990 0.085 0.000 1.275 83 C CA 0.902 59.954 59.018 0.056 0.000 1.727 83 C CB -1.184 26.588 27.740 0.055 0.000 2.010 83 C HN 0.524 nan 8.230 nan 0.000 0.486 84 R N 0.776 121.315 120.500 0.065 0.000 2.081 84 R HA -0.061 4.280 4.340 0.002 0.000 0.235 84 R C 2.124 178.450 176.300 0.043 0.000 1.131 84 R CA 0.987 57.132 56.100 0.074 0.000 0.960 84 R CB -1.300 29.062 30.300 0.103 0.000 0.856 84 R HN 0.445 nan 8.270 nan 0.000 0.436 85 V N 1.481 121.351 119.914 -0.073 0.000 2.295 85 V HA -0.255 3.867 4.120 0.002 0.000 0.246 85 V C 2.527 178.691 176.094 0.117 0.000 1.049 85 V CA 1.596 63.864 62.300 -0.052 0.000 1.024 85 V CB -0.395 31.322 31.823 -0.177 0.000 0.648 85 V HN 0.182 nan 8.190 nan 0.000 0.447 86 M N 0.277 119.991 119.600 0.190 0.000 2.117 86 M HA -0.079 4.403 4.480 0.002 0.000 0.262 86 M C 2.351 178.945 176.300 0.490 0.000 1.065 86 M CA 2.091 57.638 55.300 0.412 0.000 1.114 86 M CB -1.852 30.942 32.600 0.323 0.000 1.361 86 M HN 0.448 nan 8.290 nan 0.000 0.408 87 G N -0.069 108.941 108.800 0.351 0.000 2.418 87 G HA2 -0.063 3.898 3.960 0.002 0.000 0.217 87 G HA3 -0.063 3.898 3.960 0.002 0.000 0.217 87 G C 1.682 176.660 174.900 0.129 0.000 1.158 87 G CA 1.233 46.499 45.100 0.276 0.000 0.771 87 G HN 0.539 nan 8.290 nan 0.000 0.545 88 A N 0.383 123.265 122.820 0.104 0.000 1.898 88 A HA 0.120 4.441 4.320 0.002 0.000 0.216 88 A C 2.317 179.879 177.584 -0.036 0.000 1.181 88 A CA 1.274 53.333 52.037 0.037 0.000 0.620 88 A CB -0.404 18.630 19.000 0.057 0.000 0.819 88 A HN 0.273 nan 8.150 nan 0.000 0.442 89 L N 0.453 121.659 121.223 -0.028 0.000 2.131 89 L HA -0.146 4.195 4.340 0.002 0.000 0.210 89 L C 2.115 178.728 176.870 -0.429 0.000 1.092 89 L CA 2.052 56.748 54.840 -0.241 0.000 0.759 89 L CB -1.616 40.297 42.059 -0.244 0.000 0.903 89 L HN 0.597 nan 8.230 nan 0.000 0.435 90 N N -1.120 117.515 118.700 -0.108 0.000 2.188 90 N HA -0.162 4.580 4.740 0.002 0.000 0.184 90 N C 1.665 177.048 175.510 -0.210 0.000 1.018 90 N CA 1.714 54.691 53.050 -0.121 0.000 0.858 90 N CB 0.087 38.394 38.487 -0.299 0.000 0.989 90 N HN 0.256 nan 8.380 nan 0.000 0.426 91 T N -0.456 114.005 114.554 -0.155 0.000 2.746 91 T HA -0.090 4.262 4.350 0.002 0.000 0.267 91 T C 1.940 176.536 174.700 -0.172 0.000 1.039 91 T CA 1.273 63.295 62.100 -0.130 0.000 1.142 91 T CB -0.437 68.382 68.868 -0.081 0.000 0.866 91 T HN 0.015 nan 8.240 nan 0.000 0.444 92 V N 1.197 120.977 119.914 -0.223 0.000 2.255 92 V HA -0.158 3.964 4.120 0.002 0.000 0.247 92 V C 2.681 178.595 176.094 -0.299 0.000 1.051 92 V CA 1.468 63.610 62.300 -0.264 0.000 1.018 92 V CB -0.719 30.932 31.823 -0.287 0.000 0.641 92 V HN 0.311 nan 8.190 nan 0.000 0.445 93 V N -0.287 119.378 119.914 -0.414 0.000 2.358 93 V HA -0.227 3.894 4.120 0.002 0.000 0.246 93 V C 2.390 178.356 176.094 -0.214 0.000 1.047 93 V CA 1.898 63.947 62.300 -0.418 0.000 1.035 93 V CB -0.666 30.718 31.823 -0.731 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 E N 0.270 120.379 120.200 -0.152 0.000 2.265 94 E HA -0.139 4.213 4.350 0.002 0.000 0.196 94 E C 1.029 177.651 176.600 0.037 0.000 0.996 94 E CA 0.786 57.164 56.400 -0.037 0.000 0.832 94 E CB -0.112 29.574 29.700 -0.024 0.000 0.756 94 E HN 0.598 nan 8.360 nan 0.000 0.491 95 N N 0.406 119.074 118.700 -0.053 0.000 2.273 95 N HA 0.107 4.848 4.740 0.002 0.000 0.231 95 N C 1.143 176.502 175.510 -0.253 0.000 1.134 95 N CA 0.012 52.978 53.050 -0.140 0.000 0.856 95 N CB 0.636 39.011 38.487 -0.188 0.000 1.068 95 N HN 0.144 nan 8.380 nan 0.000 0.510 96 L N 0.947 122.106 121.223 -0.107 0.000 2.265 96 L HA -0.161 4.180 4.340 0.002 0.000 0.215 96 L C 2.415 179.219 176.870 -0.110 0.000 1.117 96 L CA 1.009 55.767 54.840 -0.138 0.000 0.782 96 L CB -0.376 41.605 42.059 -0.131 0.000 0.914 96 L HN 0.382 nan 8.230 nan 0.000 0.441 97 H N -1.934 117.079 119.070 -0.095 0.000 2.559 97 H HA -0.029 4.514 4.556 -0.022 0.000 0.273 97 H C -0.002 175.288 175.328 -0.062 0.000 1.000 97 H CA 0.483 56.487 56.048 -0.072 0.000 1.195 97 H CB -0.298 29.427 29.762 -0.061 0.000 1.368 97 H HN 0.196 nan 8.280 nan 0.000 0.592 98 D N 1.266 121.315 120.400 -0.584 0.000 2.404 98 D HA 0.212 4.854 4.640 0.002 0.000 0.267 98 D C -1.999 174.149 176.300 -0.253 0.000 1.194 98 D CA -2.504 51.240 54.000 -0.427 0.000 0.910 98 D CB 1.617 42.075 40.800 -0.570 0.000 1.090 98 D HN -0.027 nan 8.370 nan 0.000 0.511 99 P HA -0.077 nan 4.420 nan 0.000 0.218 99 P C 0.753 178.002 177.300 -0.085 0.000 1.148 99 P CA 0.828 63.868 63.100 -0.100 0.000 0.822 99 P CB 0.475 32.147 31.700 -0.047 0.000 0.784 100 D N -0.721 119.629 120.400 -0.083 0.000 2.183 100 D HA -0.129 4.513 4.640 0.002 0.000 0.203 100 D C 1.886 178.133 176.300 -0.088 0.000 0.969 100 D CA 1.083 55.045 54.000 -0.064 0.000 0.842 100 D CB -0.215 40.553 40.800 -0.052 0.000 0.957 100 D HN 0.113 nan 8.370 nan 0.000 0.484 101 K N 1.060 121.385 120.400 -0.126 0.000 2.062 101 K HA -0.051 4.271 4.320 0.002 0.000 0.205 101 K C 1.915 178.418 176.600 -0.161 0.000 1.051 101 K CA 0.698 56.905 56.287 -0.134 0.000 0.941 101 K CB -0.527 31.878 32.500 -0.159 0.000 0.719 101 K HN -0.097 nan 8.250 nan 0.000 0.440 102 V N 0.749 120.538 119.914 -0.209 0.000 2.287 102 V HA -0.267 3.855 4.120 0.002 0.000 0.248 102 V C 2.171 178.066 176.094 -0.332 0.000 1.053 102 V CA 2.252 64.381 62.300 -0.285 0.000 1.027 102 V CB -0.654 30.967 31.823 -0.336 0.000 0.646 102 V HN 0.349 nan 8.190 nan 0.000 0.447 103 S N 0.528 116.086 115.700 -0.237 0.000 2.382 103 S HA -0.191 4.281 4.470 0.002 0.000 0.228 103 S C 2.232 176.795 174.600 -0.062 0.000 1.027 103 S CA 1.658 59.802 58.200 -0.093 0.000 0.991 103 S CB -0.371 62.869 63.200 0.067 0.000 0.823 103 S HN 0.839 nan 8.310 nan 0.000 0.469 104 S N 1.417 117.073 115.700 -0.073 0.000 2.368 104 S HA -0.040 4.431 4.470 0.002 0.000 0.224 104 S C 1.894 176.461 174.600 -0.054 0.000 1.029 104 S CA 1.073 59.242 58.200 -0.051 0.000 0.988 104 S CB -0.721 62.451 63.200 -0.047 0.000 0.838 104 S HN 0.279 nan 8.310 nan 0.000 0.462 105 V N 2.121 121.986 119.914 -0.083 0.000 2.307 105 V HA -0.061 4.060 4.120 0.002 0.000 0.245 105 V C 2.581 178.637 176.094 -0.063 0.000 1.045 105 V CA 1.778 64.037 62.300 -0.069 0.000 1.024 105 V CB -0.810 30.956 31.823 -0.095 0.000 0.651 105 V HN 0.454 nan 8.190 nan 0.000 0.449 106 L N -0.125 121.031 121.223 -0.111 0.000 2.217 106 L HA -0.037 4.305 4.340 0.002 0.000 0.211 106 L C 2.657 179.495 176.870 -0.054 0.000 1.107 106 L CA 1.107 55.887 54.840 -0.099 0.000 0.783 106 L CB -0.687 41.273 42.059 -0.165 0.000 0.919 106 L HN 0.341 nan 8.230 nan 0.000 0.442 107 A N 0.154 122.956 122.820 -0.030 0.000 1.898 107 A HA -0.214 4.108 4.320 0.002 0.000 0.216 107 A C 2.205 179.779 177.584 -0.017 0.000 1.181 107 A CA 1.488 53.513 52.037 -0.019 0.000 0.620 107 A CB -0.625 18.369 19.000 -0.009 0.000 0.819 107 A HN 0.293 nan 8.150 nan 0.000 0.442 108 L N -0.088 121.132 121.223 -0.005 0.000 1.989 108 L HA -0.143 4.198 4.340 0.002 0.000 0.211 108 L C 2.466 179.375 176.870 0.065 0.000 1.071 108 L CA 1.998 56.849 54.840 0.019 0.000 0.749 108 L CB -0.499 41.575 42.059 0.024 0.000 0.890 108 L HN 0.175 nan 8.230 nan 0.000 0.431 109 V N -0.063 119.903 119.914 0.086 0.000 2.255 109 V HA -0.257 3.864 4.120 0.002 0.000 0.247 109 V C 2.587 178.806 176.094 0.209 0.000 1.051 109 V CA 1.962 64.381 62.300 0.199 0.000 1.018 109 V CB -1.639 30.257 31.823 0.122 0.000 0.641 109 V HN 0.648 nan 8.190 nan 0.000 0.445 110 G N -0.328 108.472 108.800 -0.000 0.000 2.446 110 G HA2 -0.266 3.696 3.960 0.002 0.000 0.217 110 G HA3 -0.266 3.696 3.960 0.002 0.000 0.217 110 G C 1.658 176.488 174.900 -0.117 0.000 1.168 110 G CA 1.025 46.079 45.100 -0.078 0.000 0.771 110 G HN 0.496 nan 8.290 nan 0.000 0.551 111 K N 0.574 120.915 120.400 -0.098 0.000 2.097 111 K HA 0.114 4.435 4.320 0.002 0.000 0.205 111 K C 2.946 179.462 176.600 -0.139 0.000 1.050 111 K CA 0.880 57.075 56.287 -0.154 0.000 0.938 111 K CB -0.201 32.244 32.500 -0.091 0.000 0.718 111 K HN 0.267 nan 8.250 nan 0.000 0.442 112 A N 1.116 123.908 122.820 -0.047 0.000 1.902 112 A HA -0.195 4.126 4.320 0.002 0.000 0.217 112 A C 1.685 179.118 177.584 -0.251 0.000 1.181 112 A CA 1.602 53.556 52.037 -0.138 0.000 0.623 112 A CB -0.715 18.258 19.000 -0.046 0.000 0.818 112 A HN 0.294 nan 8.150 nan 0.000 0.443 113 H N -0.576 118.486 119.070 -0.012 0.000 2.428 113 H HA 0.193 4.751 4.556 0.003 0.000 0.296 113 H C 2.364 177.651 175.328 -0.068 0.000 1.062 113 H CA 1.252 57.388 56.048 0.147 0.000 1.350 113 H CB -0.131 29.932 29.762 0.501 0.000 1.403 113 H HN 0.519 nan 8.280 nan 0.000 0.533 114 A N 0.274 122.872 122.820 -0.369 0.000 1.872 114 A HA -0.036 4.285 4.320 0.002 0.000 0.214 114 A C 2.137 179.683 177.584 -0.065 0.000 1.187 114 A CA 1.191 52.855 52.037 -0.622 0.000 0.614 114 A CB -0.421 17.869 19.000 -1.182 0.000 0.826 114 A HN 0.317 nan 8.150 nan 0.000 0.442 115 L N -1.578 119.567 121.223 -0.130 0.000 2.221 115 L HA 0.080 4.421 4.340 0.002 0.000 0.202 115 L C 2.516 179.332 176.870 -0.090 0.000 1.074 115 L CA 1.345 56.147 54.840 -0.063 0.000 0.795 115 L CB -0.225 41.781 42.059 -0.088 0.000 0.960 115 L HN 0.394 nan 8.230 nan 0.000 0.458 116 K N -0.809 119.450 120.400 -0.234 0.000 2.078 116 K HA -0.055 4.267 4.320 0.002 0.000 0.203 116 K C 2.105 178.558 176.600 -0.245 0.000 1.043 116 K CA 0.706 56.805 56.287 -0.312 0.000 0.960 116 K CB 0.177 32.345 32.500 -0.554 0.000 0.761 116 K HN 0.259 nan 8.250 nan 0.000 0.448 117 H N 1.098 120.117 119.070 -0.086 0.000 2.544 117 H HA 0.148 4.705 4.556 0.002 0.000 0.269 117 H C 0.031 175.351 175.328 -0.012 0.000 0.970 117 H CA 0.490 56.467 56.048 -0.117 0.000 1.219 117 H CB 0.459 30.047 29.762 -0.290 0.000 1.421 117 H HN 0.115 nan 8.280 nan 0.000 0.555 118 K N 0.426 120.925 120.400 0.165 0.000 3.077 118 K HA -0.119 4.203 4.320 0.002 0.000 0.264 118 K C -0.413 176.384 176.600 0.329 0.000 1.008 118 K CA 0.200 56.708 56.287 0.368 0.000 0.740 118 K CB -2.482 30.232 32.500 0.357 0.000 1.273 118 K HN 0.084 nan 8.250 nan 0.000 0.477 119 V N 1.840 121.760 119.914 0.009 0.000 2.488 119 V HA 0.031 4.153 4.120 0.002 0.000 0.277 119 V C 1.187 177.319 176.094 0.063 0.000 1.046 119 V CA -0.381 61.713 62.300 -0.342 0.000 0.986 119 V CB 1.203 32.872 31.823 -0.257 0.000 0.989 119 V HN 0.128 nan 8.190 nan 0.000 0.475 120 E N 7.861 128.276 120.200 0.358 0.000 2.480 120 E HA 0.008 4.359 4.350 0.002 0.000 0.258 120 E C -1.400 175.214 176.600 0.023 0.000 0.984 120 E CA -1.292 55.294 56.400 0.310 0.000 0.930 120 E CB 0.866 30.846 29.700 0.468 0.000 0.936 120 E HN 0.452 nan 8.360 nan 0.000 0.466 121 P HA -0.139 nan 4.420 nan 0.000 0.220 121 P C 1.499 178.803 177.300 0.006 0.000 1.148 121 P CA 0.502 63.290 63.100 -0.521 0.000 0.803 121 P CB 0.240 31.231 31.700 -1.181 0.000 0.782 122 V N -0.686 119.198 119.914 -0.050 0.000 2.453 122 V HA -0.269 3.853 4.120 0.002 0.000 0.252 122 V C 2.106 178.105 176.094 -0.159 0.000 1.068 122 V CA 1.819 64.057 62.300 -0.102 0.000 1.070 122 V CB -1.447 30.250 31.823 -0.210 0.000 0.664 122 V HN -0.042 nan 8.190 nan 0.000 0.461 123 Y N -0.710 119.627 120.300 0.061 0.000 2.315 123 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 123 Y C 2.070 177.871 175.900 -0.165 0.000 1.154 123 Y CA 1.798 59.911 58.100 0.020 0.000 1.229 123 Y CB -0.804 37.746 38.460 0.151 0.000 0.980 123 Y HN 0.335 nan 8.280 nan 0.000 0.540 124 F N 0.171 120.128 119.950 0.010 0.000 2.146 124 F HA -0.177 4.352 4.527 0.003 0.000 0.298 124 F C 2.441 178.135 175.800 -0.176 0.000 1.096 124 F CA 1.611 59.578 58.000 -0.054 0.000 1.275 124 F CB -0.395 38.631 39.000 0.044 0.000 1.008 124 F HN -0.090 nan 8.300 nan 0.000 0.480 125 K N 0.886 121.145 120.400 -0.236 0.000 2.026 125 K HA -0.183 4.139 4.320 0.002 0.000 0.208 125 K C 2.023 178.437 176.600 -0.310 0.000 1.048 125 K CA 1.679 57.620 56.287 -0.577 0.000 0.929 125 K CB -0.348 31.586 32.500 -0.944 0.000 0.713 125 K HN 0.225 nan 8.250 nan 0.000 0.439 126 I N 0.957 121.367 120.570 -0.268 0.000 2.142 126 I HA -0.287 3.884 4.170 0.002 0.000 0.240 126 I C 2.376 178.345 176.117 -0.247 0.000 1.078 126 I CA 0.676 61.811 61.300 -0.275 0.000 1.343 126 I CB -0.314 37.451 38.000 -0.392 0.000 1.046 126 I HN 0.220 nan 8.210 nan 0.000 0.405 127 L N 1.051 122.040 121.223 -0.389 0.000 2.042 127 L HA -0.219 4.123 4.340 0.002 0.000 0.210 127 L C 2.772 179.472 176.870 -0.284 0.000 1.076 127 L CA 2.329 56.795 54.840 -0.625 0.000 0.749 127 L CB -0.835 40.646 42.059 -0.963 0.000 0.893 127 L HN 0.383 nan 8.230 nan 0.000 0.432 128 S N -1.241 114.356 115.700 -0.172 0.000 2.399 128 S HA -0.095 4.376 4.470 0.002 0.000 0.231 128 S C 2.119 176.704 174.600 -0.025 0.000 1.022 128 S CA 0.782 58.950 58.200 -0.053 0.000 0.983 128 S CB -1.580 61.620 63.200 0.001 0.000 0.803 128 S HN 0.505 nan 8.310 nan 0.000 0.480 129 G N 1.564 110.328 108.800 -0.060 0.000 2.418 129 G HA2 -0.121 3.841 3.960 0.002 0.000 0.217 129 G HA3 -0.121 3.841 3.960 0.002 0.000 0.217 129 G C 1.420 176.322 174.900 0.004 0.000 1.158 129 G CA 1.014 46.102 45.100 -0.020 0.000 0.771 129 G HN 0.496 nan 8.290 nan 0.000 0.545 130 V N 1.169 121.079 119.914 -0.008 0.000 2.427 130 V HA -0.126 3.995 4.120 0.002 0.000 0.248 130 V C 2.764 178.859 176.094 0.002 0.000 1.051 130 V CA 1.315 63.628 62.300 0.022 0.000 1.048 130 V CB -0.375 31.478 31.823 0.050 0.000 0.666 130 V HN 0.393 nan 8.190 nan 0.000 0.456 131 I N -0.552 120.017 120.570 -0.003 0.000 2.163 131 I HA -0.260 3.912 4.170 0.002 0.000 0.243 131 I C 2.345 178.465 176.117 0.004 0.000 1.085 131 I CA 1.415 62.737 61.300 0.037 0.000 1.347 131 I CB -0.385 37.675 38.000 0.101 0.000 1.044 131 I HN 0.259 nan 8.210 nan 0.000 0.408 132 L N 0.561 121.794 121.223 0.017 0.000 2.079 132 L HA -0.214 4.127 4.340 0.002 0.000 0.210 132 L C 2.408 179.236 176.870 -0.070 0.000 1.081 132 L CA 1.782 56.609 54.840 -0.021 0.000 0.752 132 L CB -0.767 41.338 42.059 0.078 0.000 0.896 132 L HN 0.238 nan 8.230 nan 0.000 0.433 133 E N -1.238 118.939 120.200 -0.039 0.000 2.077 133 E HA -0.181 4.170 4.350 0.002 0.000 0.193 133 E C 2.267 178.812 176.600 -0.090 0.000 0.989 133 E CA 1.302 57.669 56.400 -0.056 0.000 0.800 133 E CB -0.185 29.507 29.700 -0.014 0.000 0.746 133 E HN 0.257 nan 8.360 nan 0.000 0.452 134 V N 0.940 120.812 119.914 -0.071 0.000 2.427 134 V HA -0.211 3.910 4.120 0.002 0.000 0.248 134 V C 2.292 178.320 176.094 -0.110 0.000 1.051 134 V CA 1.173 63.427 62.300 -0.078 0.000 1.048 134 V CB -0.215 31.581 31.823 -0.045 0.000 0.666 134 V HN 0.138 nan 8.190 nan 0.000 0.456 135 V N 0.378 120.201 119.914 -0.151 0.000 2.343 135 V HA -0.261 3.860 4.120 0.002 0.000 0.247 135 V C 2.662 178.656 176.094 -0.168 0.000 1.051 135 V CA 2.065 64.259 62.300 -0.177 0.000 1.036 135 V CB -1.052 30.394 31.823 -0.628 0.000 0.654 135 V HN 0.571 nan 8.190 nan 0.000 0.451 136 A N -0.591 122.038 122.820 -0.318 0.000 1.969 136 A HA -0.185 4.137 4.320 0.002 0.000 0.218 136 A C 2.171 179.529 177.584 -0.377 0.000 1.169 136 A CA 1.576 53.266 52.037 -0.579 0.000 0.635 136 A CB -0.342 18.379 19.000 -0.465 0.000 0.810 136 A HN 0.632 nan 8.150 nan 0.000 0.445 137 E N -0.552 119.510 120.200 -0.231 0.000 2.072 137 E HA -0.163 4.189 4.350 0.002 0.000 0.190 137 E C 2.000 178.486 176.600 -0.191 0.000 0.982 137 E CA 1.108 57.401 56.400 -0.180 0.000 0.803 137 E CB -0.122 29.498 29.700 -0.134 0.000 0.755 137 E HN 0.488 nan 8.360 nan 0.000 0.453 138 E N -0.022 120.050 120.200 -0.212 0.000 2.077 138 E HA -0.083 4.269 4.350 0.002 0.000 0.193 138 E C -0.116 176.178 176.600 -0.510 0.000 0.989 138 E CA 0.978 57.156 56.400 -0.371 0.000 0.800 138 E CB 0.033 29.475 29.700 -0.430 0.000 0.746 138 E HN 0.103 nan 8.360 nan 0.000 0.452 139 F N -1.193 118.679 119.950 -0.130 0.000 2.434 139 F HA 0.493 5.023 4.527 0.005 0.000 0.367 139 F C 0.634 176.315 175.800 -0.199 0.000 1.093 139 F CA -0.506 57.466 58.000 -0.047 0.000 1.085 139 F CB 1.445 40.535 39.000 0.150 0.000 1.322 139 F HN -0.098 nan 8.300 nan 0.000 0.452 140 A N 0.708 123.516 122.820 -0.019 0.000 2.197 140 A HA 0.132 4.454 4.320 0.002 0.000 0.210 140 A C 1.723 179.338 177.584 0.052 0.000 1.180 140 A CA 0.589 52.569 52.037 -0.095 0.000 0.846 140 A CB 0.010 18.947 19.000 -0.106 0.000 0.884 140 A HN 0.549 nan 8.150 nan 0.000 0.487 141 S N -0.205 115.566 115.700 0.119 0.000 2.468 141 S HA -0.007 4.465 4.470 0.002 0.000 0.226 141 S C 0.860 175.576 174.600 0.194 0.000 1.051 141 S CA 0.507 58.787 58.200 0.132 0.000 0.943 141 S CB -0.103 63.154 63.200 0.094 0.000 0.810 141 S HN 0.543 nan 8.310 nan 0.000 0.509 142 D N 0.449 121.014 120.400 0.276 0.000 3.085 142 D HA 0.192 4.833 4.640 0.002 0.000 0.243 142 D C -0.894 175.593 176.300 0.313 0.000 1.232 142 D CA -0.139 54.023 54.000 0.270 0.000 0.913 142 D CB -0.675 40.320 40.800 0.325 0.000 1.108 142 D HN 0.156 nan 8.370 nan 0.000 0.468 143 F N 0.698 120.694 119.950 0.077 0.000 2.470 143 F HA 0.257 4.787 4.527 0.005 0.000 0.383 143 F C -2.200 173.634 175.800 0.057 0.000 1.510 143 F CA -1.466 56.575 58.000 0.069 0.000 1.085 143 F CB 0.791 39.834 39.000 0.072 0.000 1.466 143 F HN -0.017 nan 8.300 nan 0.000 0.517 144 P HA 0.079 nan 4.420 nan 0.000 0.272 144 P C -2.229 175.080 177.300 0.015 0.000 1.248 144 P CA -0.721 62.410 63.100 0.052 0.000 0.799 144 P CB 0.290 32.004 31.700 0.023 0.000 0.997 145 P HA -0.133 nan 4.420 nan 0.000 0.218 145 P C 1.261 178.549 177.300 -0.021 0.000 1.149 145 P CA 1.498 64.611 63.100 0.022 0.000 0.817 145 P CB -0.042 31.674 31.700 0.026 0.000 0.785 146 E N -1.190 118.987 120.200 -0.038 0.000 2.150 146 E HA -0.099 4.253 4.350 0.002 0.000 0.193 146 E C 1.872 178.409 176.600 -0.106 0.000 0.985 146 E CA 1.402 57.767 56.400 -0.057 0.000 0.814 146 E CB -1.154 28.516 29.700 -0.050 0.000 0.752 146 E HN 0.237 nan 8.360 nan 0.000 0.466 147 T N 0.513 114.965 114.554 -0.170 0.000 2.857 147 T HA -0.122 4.229 4.350 0.002 0.000 0.266 147 T C 1.684 176.160 174.700 -0.374 0.000 1.048 147 T CA 1.023 62.944 62.100 -0.297 0.000 1.139 147 T CB -0.152 68.447 68.868 -0.448 0.000 0.874 147 T HN 0.173 nan 8.240 nan 0.000 0.455 148 Q N 0.584 120.154 119.800 -0.384 0.000 2.096 148 Q HA -0.108 4.234 4.340 0.002 0.000 0.204 148 Q C 2.531 178.557 176.000 0.044 0.000 0.982 148 Q CA 1.313 57.056 55.803 -0.099 0.000 0.850 148 Q CB -0.170 28.644 28.738 0.127 0.000 0.901 148 Q HN 0.167 nan 8.270 nan 0.000 0.422 149 R N 0.907 121.406 120.500 -0.002 0.000 2.096 149 R HA -0.085 4.257 4.340 0.002 0.000 0.235 149 R C 1.950 178.242 176.300 -0.013 0.000 1.127 149 R CA 1.567 57.672 56.100 0.009 0.000 0.968 149 R CB -0.749 29.544 30.300 -0.011 0.000 0.861 149 R HN 0.273 nan 8.270 nan 0.000 0.440 150 A N -0.685 122.093 122.820 -0.070 0.000 1.883 150 A HA -0.166 4.156 4.320 0.002 0.000 0.217 150 A C 2.094 179.565 177.584 -0.188 0.000 1.186 150 A CA 1.521 53.459 52.037 -0.165 0.000 0.624 150 A CB -1.120 17.727 19.000 -0.254 0.000 0.822 150 A HN 0.573 nan 8.150 nan 0.000 0.444 151 W N -0.427 120.820 121.300 -0.089 0.000 2.388 151 W HA 0.042 4.709 4.660 0.012 0.000 0.294 151 W C 2.754 179.276 176.519 0.005 0.000 1.212 151 W CA 1.238 58.570 57.345 -0.021 0.000 1.271 151 W CB -0.150 29.333 29.460 0.038 0.000 1.126 151 W HN 0.394 nan 8.180 nan 0.000 0.535 152 A N 0.535 123.484 122.820 0.216 0.000 1.902 152 A HA -0.227 4.094 4.320 0.002 0.000 0.217 152 A C 1.914 179.541 177.584 0.072 0.000 1.181 152 A CA 1.829 53.947 52.037 0.135 0.000 0.623 152 A CB -0.624 18.437 19.000 0.101 0.000 0.818 152 A HN 0.280 nan 8.150 nan 0.000 0.443 153 K N -0.981 119.433 120.400 0.023 0.000 2.057 153 K HA -0.112 4.210 4.320 0.002 0.000 0.207 153 K C 1.933 178.518 176.600 -0.024 0.000 1.049 153 K CA 1.331 57.611 56.287 -0.012 0.000 0.931 153 K CB -0.377 32.093 32.500 -0.049 0.000 0.714 153 K HN 0.406 nan 8.250 nan 0.000 0.440 154 L N 1.734 122.920 121.223 -0.061 0.000 2.017 154 L HA -0.176 4.165 4.340 0.002 0.000 0.208 154 L C 2.434 179.306 176.870 0.004 0.000 1.073 154 L CA 1.643 56.428 54.840 -0.091 0.000 0.745 154 L CB -0.458 41.476 42.059 -0.208 0.000 0.894 154 L HN 0.047 nan 8.230 nan 0.000 0.432 155 R N -0.714 119.832 120.500 0.077 0.000 2.083 155 R HA -0.150 4.191 4.340 0.002 0.000 0.237 155 R C 2.154 178.508 176.300 0.089 0.000 1.137 155 R CA 1.638 57.793 56.100 0.092 0.000 0.951 155 R CB -0.879 29.485 30.300 0.106 0.000 0.851 155 R HN 0.536 nan 8.270 nan 0.000 0.434 156 G N 1.241 110.088 108.800 0.078 0.000 2.408 156 G HA2 -0.249 3.713 3.960 0.002 0.000 0.217 156 G HA3 -0.249 3.713 3.960 0.002 0.000 0.217 156 G C 1.461 176.418 174.900 0.095 0.000 1.150 156 G CA 0.618 45.776 45.100 0.096 0.000 0.776 156 G HN 0.366 nan 8.290 nan 0.000 0.542 157 L N -0.006 121.257 121.223 0.068 0.000 2.017 157 L HA 0.005 4.347 4.340 0.002 0.000 0.208 157 L C 2.743 179.707 176.870 0.157 0.000 1.073 157 L CA 1.215 56.118 54.840 0.104 0.000 0.745 157 L CB -0.206 41.877 42.059 0.041 0.000 0.894 157 L HN 0.212 nan 8.230 nan 0.000 0.432 158 I N -1.067 119.550 120.570 0.078 0.000 2.179 158 I HA -0.342 3.830 4.170 0.002 0.000 0.242 158 I C 2.430 178.605 176.117 0.097 0.000 1.088 158 I CA 1.481 62.815 61.300 0.057 0.000 1.357 158 I CB -0.418 37.610 38.000 0.047 0.000 1.051 158 I HN 0.325 nan 8.210 nan 0.000 0.409 159 Y N 1.724 122.014 120.300 -0.018 0.000 2.242 159 Y HA -0.267 4.284 4.550 0.002 0.000 0.291 159 Y C 2.892 178.741 175.900 -0.085 0.000 1.137 159 Y CA 1.285 59.350 58.100 -0.058 0.000 1.181 159 Y CB -0.535 37.903 38.460 -0.036 0.000 0.989 159 Y HN 0.280 nan 8.280 nan 0.000 0.527 160 S N -1.219 114.427 115.700 -0.089 0.000 2.356 160 S HA -0.260 4.211 4.470 0.002 0.000 0.223 160 S C 1.796 176.243 174.600 -0.255 0.000 1.032 160 S CA 1.694 59.765 58.200 -0.215 0.000 1.005 160 S CB -1.035 62.078 63.200 -0.146 0.000 0.867 160 S HN 0.624 nan 8.310 nan 0.000 0.449 161 H N 0.836 119.805 119.070 -0.168 0.000 2.353 161 H HA 0.060 4.615 4.556 -0.001 0.000 0.300 161 H C 2.208 177.414 175.328 -0.203 0.000 1.090 161 H CA 1.751 57.704 56.048 -0.159 0.000 1.327 161 H CB -0.389 29.295 29.762 -0.130 0.000 1.383 161 H HN 0.249 nan 8.280 nan 0.000 0.508 162 V N 0.284 120.100 119.914 -0.163 0.000 2.307 162 V HA -0.255 3.867 4.120 0.002 0.000 0.245 162 V C 2.600 178.518 176.094 -0.294 0.000 1.045 162 V CA 2.123 64.234 62.300 -0.315 0.000 1.024 162 V CB -0.808 30.617 31.823 -0.662 0.000 0.651 162 V HN 0.724 nan 8.190 nan 0.000 0.449 163 T N -0.859 113.413 114.554 -0.470 0.000 2.833 163 T HA -0.137 4.215 4.350 0.002 0.000 0.269 163 T C 1.882 176.461 174.700 -0.201 0.000 1.054 163 T CA 1.478 63.304 62.100 -0.456 0.000 1.135 163 T CB -0.457 68.010 68.868 -0.668 0.000 0.869 163 T HN 0.453 nan 8.240 nan 0.000 0.466 164 A N 1.616 124.324 122.820 -0.188 0.000 1.969 164 A HA 0.447 4.768 4.320 0.002 0.000 0.218 164 A C 2.775 180.325 177.584 -0.055 0.000 1.169 164 A CA 1.527 53.491 52.037 -0.121 0.000 0.635 164 A CB -1.223 17.682 19.000 -0.160 0.000 0.810 164 A HN 0.728 nan 8.150 nan 0.000 0.445 165 A N -1.406 121.388 122.820 -0.043 0.000 1.898 165 A HA -0.024 4.298 4.320 0.002 0.000 0.216 165 A C 2.047 179.627 177.584 -0.006 0.000 1.181 165 A CA 1.394 53.415 52.037 -0.026 0.000 0.620 165 A CB -0.758 18.215 19.000 -0.045 0.000 0.819 165 A HN 0.525 nan 8.150 nan 0.000 0.442 166 Y N 0.139 120.352 120.300 -0.146 0.000 2.165 166 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 166 Y C 2.463 178.384 175.900 0.035 0.000 1.155 166 Y CA 2.054 60.100 58.100 -0.090 0.000 1.164 166 Y CB -0.181 38.123 38.460 -0.259 0.000 0.978 166 Y HN 0.324 nan 8.280 nan 0.000 0.513 167 K N 0.465 120.952 120.400 0.145 0.000 2.097 167 K HA -0.243 4.079 4.320 0.002 0.000 0.205 167 K C 2.114 178.753 176.600 0.066 0.000 1.050 167 K CA 1.639 57.990 56.287 0.106 0.000 0.938 167 K CB -0.172 32.353 32.500 0.043 0.000 0.718 167 K HN 0.370 nan 8.250 nan 0.000 0.442 168 E N 0.378 120.595 120.200 0.029 0.000 2.118 168 E HA -0.155 4.196 4.350 0.002 0.000 0.195 168 E C 1.499 178.106 176.600 0.012 0.000 0.992 168 E CA 1.500 57.905 56.400 0.008 0.000 0.804 168 E CB 0.138 29.831 29.700 -0.013 0.000 0.741 168 E HN 0.308 nan 8.360 nan 0.000 0.458 169 V N -2.881 117.043 119.914 0.017 0.000 3.633 169 V HA 0.380 4.502 4.120 0.002 0.000 0.283 169 V C 0.990 177.118 176.094 0.057 0.000 1.305 169 V CA 0.469 62.777 62.300 0.014 0.000 1.153 169 V CB -0.180 31.626 31.823 -0.028 0.000 0.950 169 V HN 0.287 nan 8.190 nan 0.000 0.432 170 G N -0.764 108.089 108.800 0.089 0.000 2.212 170 G HA2 -0.286 3.675 3.960 0.002 0.000 0.255 170 G HA3 -0.286 3.675 3.960 0.002 0.000 0.255 170 G C -0.074 174.912 174.900 0.145 0.000 1.062 170 G CA 0.244 45.400 45.100 0.092 0.000 0.815 170 G HN 0.760 nan 8.290 nan 0.000 0.497 171 W N 0.000 121.323 121.300 0.039 0.000 2.388 171 W HA 0.000 4.662 4.660 0.004 0.000 0.303 171 W CA 0.000 57.401 57.345 0.094 0.000 1.226 171 W CB 0.000 29.595 29.460 0.225 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535