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 2oif_1_A DATA FIRST_RESID 9 DATA SEQUENCE VFSEEKEALV LKSWAIMKKD SANLGLRFFL KIFEIAPSAR QMFPFLRDSD DATA SEQUENCE VPLETNPKLK THAVSVFVMT CEAAAQLRKA GKITVRETTL KRLGGTHLKY DATA SEQUENCE GVADGHFEVT RFALLETIKE ALPADMWGPE MRNAWGEAYD QLVAAIKQEM DATA SEQUENCE KPA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.184 176.094 0.150 0.000 1.182 9 V CA 0.000 62.333 62.300 0.055 0.000 1.235 9 V CB 0.000 31.844 31.823 0.035 0.000 1.184 10 F N 2.083 121.996 119.950 -0.060 0.000 2.653 10 F HA 0.676 5.203 4.527 -0.001 0.000 0.327 10 F C 0.116 175.874 175.800 -0.071 0.000 1.195 10 F CA -0.184 57.771 58.000 -0.075 0.000 0.993 10 F CB 1.694 40.637 39.000 -0.094 0.000 1.259 10 F HN 0.379 nan 8.300 nan 0.000 0.478 11 S N 3.144 118.607 115.700 -0.396 0.000 2.576 11 S HA 0.080 4.549 4.470 -0.001 0.000 0.272 11 S C 1.247 175.680 174.600 -0.279 0.000 1.352 11 S CA 0.271 58.303 58.200 -0.280 0.000 1.021 11 S CB 1.137 64.172 63.200 -0.275 0.000 0.887 11 S HN 0.905 nan 8.310 nan 0.000 0.542 12 E N 0.982 121.086 120.200 -0.159 0.000 2.160 12 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 12 E C 1.488 177.997 176.600 -0.152 0.000 0.991 12 E CA 1.702 58.029 56.400 -0.122 0.000 0.810 12 E CB -0.182 29.474 29.700 -0.074 0.000 0.742 12 E HN 0.839 nan 8.360 nan 0.000 0.466 13 E N 0.411 120.501 120.200 -0.182 0.000 2.072 13 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 13 E C 1.888 178.349 176.600 -0.232 0.000 0.985 13 E CA 1.188 57.485 56.400 -0.170 0.000 0.801 13 E CB 0.050 29.659 29.700 -0.152 0.000 0.750 13 E HN 0.178 nan 8.360 nan 0.000 0.452 14 K N 0.464 120.623 120.400 -0.402 0.000 2.103 14 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 14 K C 2.184 178.549 176.600 -0.392 0.000 1.052 14 K CA 1.165 57.112 56.287 -0.566 0.000 0.945 14 K CB 0.010 31.813 32.500 -1.162 0.000 0.722 14 K HN 0.132 nan 8.250 nan 0.000 0.443 15 E N 0.978 120.993 120.200 -0.308 0.000 2.085 15 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 15 E C 1.875 178.454 176.600 -0.034 0.000 0.994 15 E CA 1.239 57.626 56.400 -0.021 0.000 0.801 15 E CB -0.063 29.645 29.700 0.014 0.000 0.743 15 E HN 0.306 nan 8.360 nan 0.000 0.453 16 A N 0.874 123.655 122.820 -0.065 0.000 1.972 16 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 16 A C 2.192 179.773 177.584 -0.006 0.000 1.169 16 A CA 1.029 53.050 52.037 -0.026 0.000 0.635 16 A CB -0.496 18.484 19.000 -0.034 0.000 0.810 16 A HN 0.323 nan 8.150 nan 0.000 0.446 17 L N -0.860 120.337 121.223 -0.043 0.000 2.072 17 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 17 L C 2.526 179.425 176.870 0.048 0.000 1.079 17 L CA 0.821 55.661 54.840 -0.000 0.000 0.752 17 L CB -0.475 41.551 42.059 -0.054 0.000 0.906 17 L HN 0.232 nan 8.230 nan 0.000 0.436 18 V N 0.201 120.053 119.914 -0.104 0.000 2.261 18 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 18 V C 2.408 178.573 176.094 0.119 0.000 1.047 18 V CA 1.744 63.904 62.300 -0.233 0.000 1.015 18 V CB -0.388 31.147 31.823 -0.480 0.000 0.642 18 V HN 0.329 nan 8.190 nan 0.000 0.446 19 L N 0.371 121.656 121.223 0.103 0.000 2.017 19 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 19 L C 2.681 179.674 176.870 0.204 0.000 1.073 19 L CA 2.341 57.286 54.840 0.176 0.000 0.745 19 L CB -0.728 41.394 42.059 0.105 0.000 0.894 19 L HN 0.493 nan 8.230 nan 0.000 0.432 20 K N -0.211 120.286 120.400 0.162 0.000 2.217 20 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 20 K C 2.096 178.816 176.600 0.201 0.000 1.051 20 K CA 1.453 57.828 56.287 0.146 0.000 0.952 20 K CB -0.260 32.303 32.500 0.104 0.000 0.736 20 K HN 0.290 nan 8.250 nan 0.000 0.453 21 S N 0.687 116.576 115.700 0.315 0.000 2.388 21 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 21 S C 1.861 176.728 174.600 0.444 0.000 1.034 21 S CA 0.133 58.566 58.200 0.389 0.000 0.963 21 S CB -1.142 62.403 63.200 0.575 0.000 0.827 21 S HN 0.610 nan 8.310 nan 0.000 0.481 22 W N 2.694 124.202 121.300 0.348 0.000 2.363 22 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 22 W C 2.363 178.969 176.519 0.146 0.000 1.212 22 W CA 0.965 58.468 57.345 0.262 0.000 1.260 22 W CB -0.309 29.318 29.460 0.277 0.000 1.131 22 W HN 0.454 nan 8.180 nan 0.000 0.530 23 A N 1.079 123.928 122.820 0.048 0.000 1.958 23 A HA -0.250 4.070 4.320 -0.001 0.000 0.221 23 A C 1.916 179.416 177.584 -0.140 0.000 1.178 23 A CA 2.151 54.119 52.037 -0.115 0.000 0.642 23 A CB -0.978 18.017 19.000 -0.009 0.000 0.816 23 A HN 0.427 nan 8.150 nan 0.000 0.453 24 I N -1.478 119.070 120.570 -0.036 0.000 2.339 24 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 24 I C 2.623 178.699 176.117 -0.069 0.000 1.096 24 I CA 1.175 62.455 61.300 -0.033 0.000 1.408 24 I CB -0.273 37.746 38.000 0.032 0.000 1.092 24 I HN 0.312 nan 8.210 nan 0.000 0.423 25 M N 0.941 120.529 119.600 -0.019 0.000 2.254 25 M HA -0.128 4.351 4.480 -0.001 0.000 0.265 25 M C 2.251 178.481 176.300 -0.116 0.000 1.066 25 M CA 1.218 56.554 55.300 0.060 0.000 1.123 25 M CB -0.377 32.420 32.600 0.329 0.000 1.388 25 M HN 0.173 nan 8.290 nan 0.000 0.425 26 K N 1.102 121.077 120.400 -0.709 0.000 2.281 26 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 26 K C 1.182 177.567 176.600 -0.358 0.000 1.046 26 K CA 1.403 57.077 56.287 -1.023 0.000 0.938 26 K CB -0.317 31.155 32.500 -1.713 0.000 0.737 26 K HN 0.341 nan 8.250 nan 0.000 0.458 27 K N 0.238 120.495 120.400 -0.238 0.000 2.444 27 K HA -0.030 4.290 4.320 -0.001 0.000 0.193 27 K C 0.230 176.796 176.600 -0.056 0.000 1.024 27 K CA 0.735 56.949 56.287 -0.121 0.000 1.077 27 K CB 0.262 32.700 32.500 -0.104 0.000 0.833 27 K HN 0.134 nan 8.250 nan 0.000 0.517 28 D N -0.524 119.860 120.400 -0.027 0.000 2.673 28 D HA 0.018 4.658 4.640 -0.001 0.000 0.278 28 D C 1.049 177.375 176.300 0.044 0.000 1.393 28 D CA 0.005 54.005 54.000 -0.001 0.000 0.805 28 D CB 0.381 41.173 40.800 -0.014 0.000 1.110 28 D HN -0.017 nan 8.370 nan 0.000 0.476 29 S N -0.838 114.934 115.700 0.119 0.000 2.399 29 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 29 S C 2.197 176.875 174.600 0.131 0.000 1.022 29 S CA 0.893 59.257 58.200 0.274 0.000 0.983 29 S CB -0.237 63.229 63.200 0.443 0.000 0.803 29 S HN 0.237 nan 8.310 nan 0.000 0.480 30 A N 3.042 125.902 122.820 0.067 0.000 1.865 30 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 30 A C 2.161 179.729 177.584 -0.026 0.000 1.191 30 A CA 2.043 54.094 52.037 0.024 0.000 0.623 30 A CB -1.413 17.593 19.000 0.011 0.000 0.826 30 A HN 0.647 nan 8.150 nan 0.000 0.444 31 N N -0.177 118.498 118.700 -0.042 0.000 2.142 31 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 31 N C 1.549 176.975 175.510 -0.140 0.000 1.023 31 N CA 1.749 54.757 53.050 -0.070 0.000 0.852 31 N CB -0.364 38.089 38.487 -0.056 0.000 0.998 31 N HN 0.465 nan 8.380 nan 0.000 0.424 32 L N -0.750 120.334 121.223 -0.232 0.000 2.109 32 L HA 0.093 4.433 4.340 -0.001 0.000 0.207 32 L C 2.476 178.923 176.870 -0.705 0.000 1.086 32 L CA 1.058 55.611 54.840 -0.477 0.000 0.760 32 L CB -0.916 40.794 42.059 -0.581 0.000 0.910 32 L HN 0.315 nan 8.230 nan 0.000 0.437 33 G N 0.454 108.870 108.800 -0.640 0.000 2.440 33 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 33 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 33 G C 1.580 176.507 174.900 0.046 0.000 1.154 33 G CA 0.835 45.791 45.100 -0.241 0.000 0.767 33 G HN 0.211 nan 8.290 nan 0.000 0.552 34 L N 0.381 121.589 121.223 -0.025 0.000 2.056 34 L HA 0.142 4.481 4.340 -0.001 0.000 0.207 34 L C 2.861 179.756 176.870 0.042 0.000 1.078 34 L CA 1.536 56.391 54.840 0.026 0.000 0.749 34 L CB -0.455 41.601 42.059 -0.006 0.000 0.901 34 L HN 0.109 nan 8.230 nan 0.000 0.433 35 R N -1.524 118.959 120.500 -0.027 0.000 2.120 35 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 35 R C 2.186 178.496 176.300 0.018 0.000 1.123 35 R CA 1.561 57.644 56.100 -0.028 0.000 0.975 35 R CB -0.591 29.658 30.300 -0.086 0.000 0.866 35 R HN 0.391 nan 8.270 nan 0.000 0.446 36 F N 0.703 120.551 119.950 -0.171 0.000 2.102 36 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 36 F C 1.611 177.265 175.800 -0.244 0.000 1.105 36 F CA 1.255 59.142 58.000 -0.190 0.000 1.239 36 F CB -0.616 38.293 39.000 -0.153 0.000 0.991 36 F HN -0.155 nan 8.300 nan 0.000 0.474 37 F N 0.393 120.096 119.950 -0.413 0.000 2.186 37 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 37 F C 2.338 177.813 175.800 -0.543 0.000 1.090 37 F CA 1.154 58.745 58.000 -0.681 0.000 1.307 37 F CB -0.792 37.914 39.000 -0.491 0.000 1.019 37 F HN -0.050 nan 8.300 nan 0.000 0.489 38 L N -0.293 120.915 121.223 -0.026 0.000 2.046 38 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 38 L C 2.481 179.344 176.870 -0.012 0.000 1.077 38 L CA 1.410 56.290 54.840 0.065 0.000 0.747 38 L CB -0.587 41.516 42.059 0.073 0.000 0.896 38 L HN 0.054 nan 8.230 nan 0.000 0.432 39 K N 1.127 121.484 120.400 -0.072 0.000 2.025 39 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 39 K C 1.852 178.396 176.600 -0.093 0.000 1.049 39 K CA 1.435 57.697 56.287 -0.043 0.000 0.933 39 K CB -0.366 32.123 32.500 -0.018 0.000 0.714 39 K HN 0.131 nan 8.250 nan 0.000 0.438 40 I N 0.164 120.550 120.570 -0.307 0.000 2.113 40 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 40 I C 1.727 177.751 176.117 -0.154 0.000 1.064 40 I CA 1.475 62.554 61.300 -0.369 0.000 1.320 40 I CB -0.375 37.125 38.000 -0.834 0.000 1.028 40 I HN 0.086 nan 8.210 nan 0.000 0.406 41 F N 0.535 120.470 119.950 -0.025 0.000 2.407 41 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 41 F C 2.481 178.291 175.800 0.016 0.000 1.097 41 F CA 1.001 59.007 58.000 0.009 0.000 1.422 41 F CB -0.871 38.134 39.000 0.008 0.000 1.067 41 F HN 0.200 nan 8.300 nan 0.000 0.539 42 E N 0.857 121.156 120.200 0.165 0.000 2.046 42 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 42 E C 2.217 178.871 176.600 0.089 0.000 0.982 42 E CA 1.271 57.736 56.400 0.108 0.000 0.800 42 E CB -0.174 29.572 29.700 0.076 0.000 0.756 42 E HN 0.381 nan 8.360 nan 0.000 0.449 43 I N 0.893 121.513 120.570 0.083 0.000 2.202 43 I HA -0.137 4.033 4.170 -0.001 0.000 0.242 43 I C 1.135 177.291 176.117 0.066 0.000 1.091 43 I CA 0.992 62.331 61.300 0.065 0.000 1.368 43 I CB 0.030 38.072 38.000 0.069 0.000 1.058 43 I HN 0.074 nan 8.210 nan 0.000 0.410 44 A N 0.356 123.239 122.820 0.105 0.000 2.978 44 A HA 0.463 4.782 4.320 -0.001 0.000 0.341 44 A C -1.900 175.796 177.584 0.187 0.000 1.105 44 A CA -1.158 50.953 52.037 0.123 0.000 0.819 44 A CB -0.107 18.971 19.000 0.130 0.000 1.080 44 A HN -0.016 nan 8.150 nan 0.000 0.476 45 P HA -0.227 nan 4.420 nan 0.000 0.217 45 P C 1.891 179.240 177.300 0.081 0.000 1.148 45 P CA 2.115 65.281 63.100 0.110 0.000 0.828 45 P CB 0.141 31.875 31.700 0.056 0.000 0.783 46 S N -0.181 115.571 115.700 0.087 0.000 2.402 46 S HA -0.227 4.243 4.470 -0.001 0.000 0.233 46 S C 2.080 176.752 174.600 0.121 0.000 1.030 46 S CA 1.344 59.592 58.200 0.081 0.000 1.003 46 S CB -1.518 61.732 63.200 0.082 0.000 0.813 46 S HN 0.171 nan 8.310 nan 0.000 0.477 47 A N 2.244 125.200 122.820 0.226 0.000 2.019 47 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 47 A C 2.319 180.086 177.584 0.306 0.000 1.164 47 A CA 1.330 53.566 52.037 0.331 0.000 0.644 47 A CB -0.648 18.662 19.000 0.517 0.000 0.805 47 A HN 0.595 nan 8.150 nan 0.000 0.449 48 R N -0.693 119.802 120.500 -0.008 0.000 2.117 48 R HA -0.172 4.167 4.340 -0.001 0.000 0.243 48 R C 2.073 178.296 176.300 -0.130 0.000 1.143 48 R CA 1.566 57.443 56.100 -0.372 0.000 0.968 48 R CB -0.254 29.751 30.300 -0.492 0.000 0.863 48 R HN 0.468 nan 8.270 nan 0.000 0.444 49 Q N -0.047 119.710 119.800 -0.073 0.000 2.291 49 Q HA -0.048 4.291 4.340 -0.001 0.000 0.205 49 Q C 1.824 177.766 176.000 -0.097 0.000 0.970 49 Q CA 1.204 56.961 55.803 -0.076 0.000 0.876 49 Q CB -0.052 28.658 28.738 -0.046 0.000 0.935 49 Q HN 0.473 nan 8.270 nan 0.000 0.455 50 M N -0.923 118.596 119.600 -0.135 0.000 2.492 50 M HA 0.012 4.491 4.480 -0.001 0.000 0.262 50 M C -0.340 175.662 176.300 -0.498 0.000 1.090 50 M CA 0.434 55.550 55.300 -0.308 0.000 1.110 50 M CB 0.224 32.528 32.600 -0.495 0.000 1.407 50 M HN -0.061 nan 8.290 nan 0.000 0.470 51 F N -0.091 119.651 119.950 -0.346 0.000 2.361 51 F HA 0.289 4.816 4.527 -0.000 0.000 0.364 51 F C -1.723 173.724 175.800 -0.588 0.000 1.120 51 F CA -2.309 55.308 58.000 -0.639 0.000 1.102 51 F CB 0.492 38.860 39.000 -1.054 0.000 1.183 51 F HN -0.173 nan 8.300 nan 0.000 0.476 52 P HA -0.234 nan 4.420 nan 0.000 0.217 52 P C 1.473 178.728 177.300 -0.075 0.000 1.148 52 P CA 1.504 64.554 63.100 -0.082 0.000 0.828 52 P CB -0.115 31.611 31.700 0.043 0.000 0.783 53 F N -2.520 117.438 119.950 0.013 0.000 2.661 53 F HA 0.104 4.631 4.527 0.000 0.000 0.298 53 F C 1.595 177.372 175.800 -0.039 0.000 1.137 53 F CA 0.627 58.616 58.000 -0.019 0.000 1.454 53 F CB -1.504 37.472 39.000 -0.040 0.000 1.103 53 F HN -0.175 nan 8.300 nan 0.000 0.577 54 L N -0.035 120.973 121.223 -0.359 0.000 2.200 54 L HA 0.118 4.458 4.340 -0.001 0.000 0.200 54 L C 2.716 179.501 176.870 -0.142 0.000 1.072 54 L CA 0.478 55.183 54.840 -0.226 0.000 0.787 54 L CB -0.598 41.227 42.059 -0.389 0.000 0.957 54 L HN -0.048 nan 8.230 nan 0.000 0.459 55 R N 0.415 120.826 120.500 -0.148 0.000 2.139 55 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 55 R C 0.631 176.902 176.300 -0.049 0.000 1.145 55 R CA 1.361 57.407 56.100 -0.090 0.000 0.976 55 R CB -0.227 30.026 30.300 -0.079 0.000 0.866 55 R HN 0.370 nan 8.270 nan 0.000 0.449 56 D N -0.530 119.854 120.400 -0.026 0.000 2.342 56 D HA 0.061 4.701 4.640 -0.001 0.000 0.221 56 D C -0.035 176.271 176.300 0.009 0.000 1.101 56 D CA 0.290 54.291 54.000 0.001 0.000 0.837 56 D CB 0.654 41.467 40.800 0.022 0.000 0.938 56 D HN -0.015 nan 8.370 nan 0.000 0.508 57 S N 0.400 116.101 115.700 0.001 0.000 2.595 57 S HA 0.377 4.847 4.470 -0.001 0.000 0.281 57 S C -0.749 173.843 174.600 -0.013 0.000 1.117 57 S CA -0.710 57.492 58.200 0.004 0.000 0.873 57 S CB 1.787 65.002 63.200 0.026 0.000 1.108 57 S HN -0.043 nan 8.310 nan 0.000 0.477 58 D N 1.004 121.398 120.400 -0.010 0.000 2.500 58 D HA 0.126 4.766 4.640 -0.001 0.000 0.217 58 D C 0.916 177.209 176.300 -0.012 0.000 1.159 58 D CA 0.094 54.085 54.000 -0.016 0.000 0.828 58 D CB -0.489 40.302 40.800 -0.014 0.000 1.039 58 D HN 0.499 nan 8.370 nan 0.000 0.512 59 V N -1.683 118.228 119.914 -0.006 0.000 2.963 59 V HA 0.363 4.482 4.120 -0.001 0.000 0.306 59 V C -2.210 173.881 176.094 -0.004 0.000 1.077 59 V CA -1.561 60.737 62.300 -0.003 0.000 1.124 59 V CB -0.261 31.563 31.823 0.002 0.000 0.987 59 V HN -0.183 nan 8.190 nan 0.000 0.487 60 P HA 0.067 nan 4.420 nan 0.000 0.263 60 P C 1.124 178.429 177.300 0.008 0.000 1.175 60 P CA 0.240 63.341 63.100 0.002 0.000 0.761 60 P CB 0.325 32.028 31.700 0.005 0.000 0.794 61 L N 2.624 123.853 121.223 0.010 0.000 1.997 61 L HA -0.267 4.073 4.340 -0.001 0.000 0.216 61 L C 2.377 179.276 176.870 0.048 0.000 1.074 61 L CA 1.928 56.787 54.840 0.032 0.000 0.763 61 L CB -0.832 41.263 42.059 0.059 0.000 0.890 61 L HN 0.567 nan 8.230 nan 0.000 0.434 62 E N -0.864 119.361 120.200 0.041 0.000 2.273 62 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 62 E C 1.546 178.156 176.600 0.016 0.000 1.002 62 E CA 1.922 58.340 56.400 0.031 0.000 0.828 62 E CB -0.516 29.197 29.700 0.021 0.000 0.747 62 E HN 0.486 nan 8.360 nan 0.000 0.491 63 T N 0.650 115.212 114.554 0.013 0.000 3.023 63 T HA -0.020 4.330 4.350 -0.001 0.000 0.249 63 T C 0.711 175.412 174.700 0.002 0.000 1.050 63 T CA -0.224 61.878 62.100 0.004 0.000 1.088 63 T CB -0.100 68.769 68.868 0.003 0.000 0.946 63 T HN 0.125 nan 8.240 nan 0.000 0.480 64 N N 3.177 121.884 118.700 0.012 0.000 2.386 64 N HA -0.011 4.729 4.740 -0.001 0.000 0.273 64 N C -2.068 173.432 175.510 -0.016 0.000 1.331 64 N CA -1.153 51.906 53.050 0.015 0.000 0.891 64 N CB 1.448 39.967 38.487 0.053 0.000 1.139 64 N HN 0.066 nan 8.380 nan 0.000 0.487 65 P HA -0.064 nan 4.420 nan 0.000 0.217 65 P C 0.833 178.057 177.300 -0.127 0.000 1.151 65 P CA 1.343 64.405 63.100 -0.063 0.000 0.828 65 P CB 0.353 32.025 31.700 -0.047 0.000 0.788 66 K N -0.754 119.541 120.400 -0.175 0.000 2.097 66 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 66 K C 1.973 178.185 176.600 -0.648 0.000 1.050 66 K CA 0.841 56.886 56.287 -0.403 0.000 0.938 66 K CB -0.857 31.378 32.500 -0.441 0.000 0.718 66 K HN 0.052 nan 8.250 nan 0.000 0.442 67 L N 2.196 123.199 121.223 -0.366 0.000 2.012 67 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 67 L C 1.719 178.467 176.870 -0.204 0.000 1.073 67 L CA 1.889 56.619 54.840 -0.183 0.000 0.748 67 L CB -0.285 41.846 42.059 0.121 0.000 0.891 67 L HN -0.011 nan 8.230 nan 0.000 0.431 68 K N -1.263 119.052 120.400 -0.142 0.000 2.063 68 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 68 K C 1.891 178.409 176.600 -0.136 0.000 1.048 68 K CA 2.023 58.243 56.287 -0.111 0.000 0.928 68 K CB -0.531 31.927 32.500 -0.070 0.000 0.713 68 K HN 0.402 nan 8.250 nan 0.000 0.442 69 T N -0.189 114.264 114.554 -0.167 0.000 2.737 69 T HA -0.163 4.186 4.350 -0.001 0.000 0.265 69 T C 1.726 176.323 174.700 -0.173 0.000 1.038 69 T CA 1.613 63.626 62.100 -0.145 0.000 1.144 69 T CB -0.370 68.407 68.868 -0.151 0.000 0.866 69 T HN 0.387 nan 8.240 nan 0.000 0.434 70 H N 1.526 120.373 119.070 -0.372 0.000 2.321 70 H HA 0.063 4.619 4.556 -0.001 0.000 0.300 70 H C 2.231 177.325 175.328 -0.390 0.000 1.087 70 H CA 1.719 57.544 56.048 -0.372 0.000 1.319 70 H CB -0.501 28.936 29.762 -0.541 0.000 1.379 70 H HN 0.291 nan 8.280 nan 0.000 0.501 71 A N 0.015 122.507 122.820 -0.546 0.000 1.883 71 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 71 A C 2.679 180.208 177.584 -0.091 0.000 1.186 71 A CA 1.919 53.544 52.037 -0.686 0.000 0.624 71 A CB -0.960 17.777 19.000 -0.439 0.000 0.822 71 A HN 0.347 nan 8.150 nan 0.000 0.444 72 V N -0.442 119.452 119.914 -0.033 0.000 2.358 72 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 72 V C 2.778 178.964 176.094 0.154 0.000 1.047 72 V CA 2.154 64.535 62.300 0.135 0.000 1.035 72 V CB -0.851 31.019 31.823 0.079 0.000 0.658 72 V HN 0.682 nan 8.190 nan 0.000 0.452 73 S N 0.014 115.718 115.700 0.006 0.000 2.359 73 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 73 S C 1.986 176.611 174.600 0.042 0.000 1.039 73 S CA 2.245 60.443 58.200 -0.005 0.000 1.042 73 S CB -0.271 62.872 63.200 -0.095 0.000 0.915 73 S HN 0.328 nan 8.310 nan 0.000 0.439 74 V N 1.088 121.011 119.914 0.015 0.000 2.358 74 V HA -0.047 4.073 4.120 -0.001 0.000 0.246 74 V C 2.043 178.357 176.094 0.367 0.000 1.047 74 V CA 1.980 64.399 62.300 0.199 0.000 1.035 74 V CB -0.917 31.083 31.823 0.295 0.000 0.658 74 V HN 0.648 nan 8.190 nan 0.000 0.452 75 F N 0.714 120.857 119.950 0.323 0.000 2.134 75 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 75 F C 2.195 178.043 175.800 0.080 0.000 1.097 75 F CA 1.718 59.877 58.000 0.266 0.000 1.264 75 F CB -0.344 38.852 39.000 0.327 0.000 1.001 75 F HN -0.048 nan 8.300 nan 0.000 0.479 76 V N 0.911 120.892 119.914 0.112 0.000 2.295 76 V HA -0.357 3.762 4.120 -0.001 0.000 0.246 76 V C 2.561 178.566 176.094 -0.148 0.000 1.049 76 V CA 2.208 64.495 62.300 -0.022 0.000 1.024 76 V CB -0.655 31.286 31.823 0.196 0.000 0.648 76 V HN 0.529 nan 8.190 nan 0.000 0.447 77 M N -0.328 119.248 119.600 -0.039 0.000 2.108 77 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 77 M C 2.177 178.400 176.300 -0.128 0.000 1.066 77 M CA 2.360 57.628 55.300 -0.054 0.000 1.107 77 M CB -0.334 32.279 32.600 0.020 0.000 1.356 77 M HN 0.421 nan 8.290 nan 0.000 0.406 78 T N -0.103 114.380 114.554 -0.119 0.000 2.708 78 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 78 T C 1.734 176.276 174.700 -0.264 0.000 1.037 78 T CA 1.673 63.698 62.100 -0.125 0.000 1.146 78 T CB -0.568 68.293 68.868 -0.013 0.000 0.865 78 T HN 0.541 nan 8.240 nan 0.000 0.435 79 C N 1.442 120.413 119.300 -0.549 0.000 2.440 79 C HA 0.013 4.472 4.460 -0.001 0.000 0.278 79 C C 2.755 177.208 174.990 -0.896 0.000 1.295 79 C CA 0.236 58.794 59.018 -0.766 0.000 1.738 79 C CB -0.951 25.804 27.740 -1.642 0.000 1.987 79 C HN 0.619 nan 8.230 nan 0.000 0.492 80 E N 1.159 120.909 120.200 -0.749 0.000 2.110 80 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 80 E C 2.374 178.800 176.600 -0.290 0.000 0.988 80 E CA 1.349 57.492 56.400 -0.428 0.000 0.804 80 E CB -0.255 29.341 29.700 -0.174 0.000 0.745 80 E HN 0.680 nan 8.360 nan 0.000 0.458 81 A N 1.692 124.357 122.820 -0.259 0.000 1.877 81 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 81 A C 2.433 179.842 177.584 -0.292 0.000 1.186 81 A CA 1.764 53.667 52.037 -0.223 0.000 0.620 81 A CB -0.667 18.220 19.000 -0.189 0.000 0.822 81 A HN 0.294 nan 8.150 nan 0.000 0.443 82 A N -0.161 122.450 122.820 -0.348 0.000 1.902 82 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 82 A C 2.463 179.786 177.584 -0.436 0.000 1.181 82 A CA 2.141 53.885 52.037 -0.489 0.000 0.623 82 A CB -0.998 17.655 19.000 -0.579 0.000 0.818 82 A HN 1.138 nan 8.150 nan 0.000 0.443 83 A N -1.766 120.838 122.820 -0.361 0.000 2.067 83 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 83 A C 1.899 179.423 177.584 -0.101 0.000 1.158 83 A CA 1.433 53.355 52.037 -0.192 0.000 0.661 83 A CB -0.173 18.750 19.000 -0.128 0.000 0.801 83 A HN 0.466 nan 8.150 nan 0.000 0.452 84 Q N -1.308 118.411 119.800 -0.135 0.000 2.247 84 Q HA 0.171 4.510 4.340 -0.001 0.000 0.211 84 Q C 1.529 177.466 176.000 -0.105 0.000 0.861 84 Q CA -0.129 55.623 55.803 -0.085 0.000 0.949 84 Q CB 0.166 28.858 28.738 -0.077 0.000 1.115 84 Q HN 0.526 nan 8.270 nan 0.000 0.507 85 L N 1.440 122.553 121.223 -0.184 0.000 1.970 85 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 85 L C 2.442 179.267 176.870 -0.075 0.000 1.071 85 L CA 2.059 56.762 54.840 -0.229 0.000 0.751 85 L CB -0.531 41.195 42.059 -0.555 0.000 0.889 85 L HN 0.092 nan 8.230 nan 0.000 0.432 86 R N -0.484 120.045 120.500 0.049 0.000 2.080 86 R HA -0.221 4.118 4.340 -0.001 0.000 0.236 86 R C 2.509 178.826 176.300 0.029 0.000 1.137 86 R CA 2.001 58.157 56.100 0.095 0.000 0.943 86 R CB -0.330 30.052 30.300 0.138 0.000 0.846 86 R HN 0.353 nan 8.270 nan 0.000 0.431 87 K N -0.479 119.930 120.400 0.015 0.000 2.074 87 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 87 K C 1.694 178.291 176.600 -0.005 0.000 1.048 87 K CA 1.776 58.066 56.287 0.005 0.000 0.926 87 K CB -0.119 32.384 32.500 0.004 0.000 0.713 87 K HN 0.315 nan 8.250 nan 0.000 0.444 88 A N -0.491 122.317 122.820 -0.019 0.000 2.132 88 A HA 0.189 4.509 4.320 -0.001 0.000 0.213 88 A C 1.376 178.946 177.584 -0.025 0.000 1.154 88 A CA 0.977 52.999 52.037 -0.025 0.000 0.753 88 A CB -0.064 18.912 19.000 -0.040 0.000 0.826 88 A HN 0.527 nan 8.150 nan 0.000 0.469 89 G N -0.225 108.562 108.800 -0.021 0.000 2.153 89 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 89 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 89 G C 0.066 174.946 174.900 -0.032 0.000 0.994 89 G CA 1.051 46.141 45.100 -0.016 0.000 0.698 89 G HN 1.314 nan 8.290 nan 0.000 0.521 90 K N -1.742 118.624 120.400 -0.057 0.000 2.711 90 K HA 0.567 4.886 4.320 -0.001 0.000 0.294 90 K C -0.638 175.899 176.600 -0.105 0.000 1.037 90 K CA -1.429 54.814 56.287 -0.073 0.000 0.858 90 K CB 0.498 32.965 32.500 -0.055 0.000 1.521 90 K HN 0.022 nan 8.250 nan 0.000 0.386 91 I N 2.911 123.410 120.570 -0.120 0.000 2.587 91 I HA 0.046 4.216 4.170 -0.001 0.000 0.284 91 I C 0.394 176.451 176.117 -0.099 0.000 1.134 91 I CA 0.709 61.927 61.300 -0.135 0.000 1.410 91 I CB 0.171 38.084 38.000 -0.145 0.000 1.392 91 I HN 0.780 nan 8.210 nan 0.000 0.545 92 T N 4.372 118.867 114.554 -0.098 0.000 2.863 92 T HA 0.775 5.124 4.350 -0.001 0.000 0.285 92 T C -0.362 174.298 174.700 -0.067 0.000 1.009 92 T CA -0.775 61.283 62.100 -0.069 0.000 0.989 92 T CB 2.097 70.931 68.868 -0.056 0.000 1.004 92 T HN 0.382 nan 8.240 nan 0.000 0.455 93 V N 0.215 120.103 119.914 -0.043 0.000 2.735 93 V HA 0.750 4.869 4.120 -0.001 0.000 0.310 93 V C -0.360 175.728 176.094 -0.010 0.000 1.061 93 V CA -1.361 60.922 62.300 -0.029 0.000 0.913 93 V CB 1.629 33.443 31.823 -0.016 0.000 1.005 93 V HN 0.995 nan 8.190 nan 0.000 0.428 94 R N 1.493 121.991 120.500 -0.003 0.000 2.486 94 R HA 0.587 4.927 4.340 -0.001 0.000 0.286 94 R C 0.269 176.581 176.300 0.021 0.000 0.999 94 R CA -0.315 55.791 56.100 0.010 0.000 0.993 94 R CB 0.954 31.263 30.300 0.014 0.000 1.084 94 R HN 0.995 nan 8.270 nan 0.000 0.487 95 E N -1.100 119.115 120.200 0.024 0.000 4.086 95 E HA -0.214 4.136 4.350 -0.001 0.000 0.363 95 E C -0.418 176.204 176.600 0.036 0.000 0.616 95 E CA 2.029 58.447 56.400 0.030 0.000 1.293 95 E CB -0.885 28.835 29.700 0.033 0.000 1.747 95 E HN 0.650 nan 8.360 nan 0.000 0.405 96 T N -2.234 112.341 114.554 0.035 0.000 2.645 96 T HA 0.698 5.048 4.350 -0.001 0.000 0.300 96 T C -1.174 173.546 174.700 0.034 0.000 1.210 96 T CA 0.194 62.321 62.100 0.044 0.000 1.034 96 T CB 1.398 70.305 68.868 0.065 0.000 1.537 96 T HN 0.195 nan 8.240 nan 0.000 0.492 97 T N -0.170 114.407 114.554 0.039 0.000 2.901 97 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 97 T C 1.311 176.030 174.700 0.032 0.000 1.084 97 T CA -0.839 61.278 62.100 0.027 0.000 1.008 97 T CB 1.042 69.925 68.868 0.025 0.000 1.170 97 T HN 0.439 nan 8.240 nan 0.000 0.509 98 L N 0.608 121.839 121.223 0.013 0.000 2.083 98 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 98 L C 2.896 179.784 176.870 0.029 0.000 1.083 98 L CA 1.470 56.315 54.840 0.008 0.000 0.752 98 L CB -0.459 41.587 42.059 -0.021 0.000 0.899 98 L HN 0.814 nan 8.230 nan 0.000 0.433 99 K N 0.402 120.820 120.400 0.030 0.000 2.057 99 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 99 K C 2.301 178.939 176.600 0.064 0.000 1.049 99 K CA 1.319 57.630 56.287 0.040 0.000 0.931 99 K CB 0.037 32.555 32.500 0.030 0.000 0.714 99 K HN 0.157 nan 8.250 nan 0.000 0.440 100 R N 0.333 120.874 120.500 0.069 0.000 2.075 100 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 100 R C 2.411 178.795 176.300 0.140 0.000 1.126 100 R CA 1.389 57.543 56.100 0.091 0.000 0.963 100 R CB -0.305 30.043 30.300 0.081 0.000 0.858 100 R HN 0.204 nan 8.270 nan 0.000 0.435 101 L N -0.557 120.758 121.223 0.154 0.000 2.017 101 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 101 L C 2.581 179.651 176.870 0.333 0.000 1.073 101 L CA 1.560 56.558 54.840 0.262 0.000 0.745 101 L CB -0.873 41.282 42.059 0.159 0.000 0.894 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 G N -0.418 108.490 108.800 0.180 0.000 2.446 102 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 102 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 102 G C 1.580 176.589 174.900 0.181 0.000 1.168 102 G CA 0.785 45.985 45.100 0.165 0.000 0.771 102 G HN 0.495 nan 8.290 nan 0.000 0.551 103 G N 0.135 109.019 108.800 0.139 0.000 2.446 103 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 103 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 103 G C 1.857 176.836 174.900 0.131 0.000 1.168 103 G CA 1.837 47.004 45.100 0.112 0.000 0.771 103 G HN 0.392 nan 8.290 nan 0.000 0.551 104 T N 0.435 115.086 114.554 0.162 0.000 2.674 104 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 104 T C 2.115 176.888 174.700 0.121 0.000 1.039 104 T CA 1.749 63.936 62.100 0.145 0.000 1.150 104 T CB -0.392 68.523 68.868 0.078 0.000 0.864 104 T HN 0.481 nan 8.240 nan 0.000 0.427 105 H N 0.298 119.477 119.070 0.181 0.000 2.387 105 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 105 H C 1.992 177.406 175.328 0.143 0.000 1.090 105 H CA 0.803 56.950 56.048 0.166 0.000 1.332 105 H CB -0.393 29.502 29.762 0.222 0.000 1.386 105 H HN 0.070 nan 8.280 nan 0.000 0.516 106 L N 1.117 122.472 121.223 0.221 0.000 2.017 106 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 106 L C 1.838 178.746 176.870 0.063 0.000 1.073 106 L CA 1.798 56.718 54.840 0.133 0.000 0.745 106 L CB -0.383 41.739 42.059 0.105 0.000 0.894 106 L HN 0.090 nan 8.230 nan 0.000 0.432 107 K N -1.867 118.555 120.400 0.036 0.000 2.097 107 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 107 K C 1.744 178.221 176.600 -0.204 0.000 1.049 107 K CA 1.600 57.830 56.287 -0.094 0.000 0.933 107 K CB -0.223 32.195 32.500 -0.136 0.000 0.717 107 K HN 0.305 nan 8.250 nan 0.000 0.442 108 Y N -0.072 120.161 120.300 -0.111 0.000 2.490 108 Y HA 0.102 4.652 4.550 -0.000 0.000 0.281 108 Y C 1.191 176.994 175.900 -0.162 0.000 1.174 108 Y CA 0.454 58.447 58.100 -0.178 0.000 1.295 108 Y CB 0.702 38.986 38.460 -0.294 0.000 1.062 108 Y HN 0.231 nan 8.280 nan 0.000 0.522 109 G N 0.511 109.322 108.800 0.018 0.000 2.198 109 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 109 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 109 G C -0.173 174.744 174.900 0.029 0.000 1.042 109 G CA 0.169 45.283 45.100 0.024 0.000 0.791 109 G HN 0.106 nan 8.290 nan 0.000 0.502 110 V N 0.399 120.318 119.914 0.008 0.000 2.479 110 V HA 0.531 4.651 4.120 -0.001 0.000 0.281 110 V C 0.987 177.190 176.094 0.181 0.000 1.031 110 V CA 0.514 62.786 62.300 -0.048 0.000 1.038 110 V CB 0.720 32.465 31.823 -0.129 0.000 0.981 110 V HN 1.112 nan 8.190 nan 0.000 0.478 111 A N 3.555 126.621 122.820 0.410 0.000 2.309 111 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 111 A C 0.922 178.672 177.584 0.277 0.000 1.134 111 A CA -0.569 51.639 52.037 0.283 0.000 0.866 111 A CB 0.630 19.733 19.000 0.171 0.000 1.329 111 A HN 0.707 nan 8.150 nan 0.000 0.477 112 D N 0.738 121.287 120.400 0.248 0.000 2.133 112 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 112 D C 1.967 178.384 176.300 0.194 0.000 0.997 112 D CA 2.183 56.345 54.000 0.271 0.000 0.840 112 D CB -0.554 40.345 40.800 0.165 0.000 0.947 112 D HN 0.678 nan 8.370 nan 0.000 0.452 113 G N -0.219 108.603 108.800 0.038 0.000 2.442 113 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.219 113 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.219 113 G C 1.307 176.168 174.900 -0.065 0.000 1.141 113 G CA 1.132 46.201 45.100 -0.052 0.000 0.763 113 G HN 0.398 nan 8.290 nan 0.000 0.554 114 H N -0.470 118.609 119.070 0.015 0.000 2.321 114 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 114 H C 2.334 177.642 175.328 -0.032 0.000 1.087 114 H CA 1.609 57.616 56.048 -0.068 0.000 1.319 114 H CB -0.289 29.346 29.762 -0.212 0.000 1.379 114 H HN 0.363 nan 8.280 nan 0.000 0.501 115 F N 1.183 121.295 119.950 0.271 0.000 2.202 115 F HA -0.149 4.377 4.527 -0.001 0.000 0.301 115 F C 2.225 178.190 175.800 0.274 0.000 1.082 115 F CA 1.271 59.442 58.000 0.284 0.000 1.313 115 F CB -0.278 38.857 39.000 0.225 0.000 1.024 115 F HN 0.263 nan 8.300 nan 0.000 0.495 116 E N -0.304 120.095 120.200 0.332 0.000 2.072 116 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 116 E C 2.425 179.129 176.600 0.173 0.000 0.982 116 E CA 1.097 57.634 56.400 0.228 0.000 0.803 116 E CB -0.320 29.464 29.700 0.140 0.000 0.755 116 E HN 0.160 nan 8.360 nan 0.000 0.453 117 V N 1.202 121.197 119.914 0.135 0.000 2.295 117 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 117 V C 2.286 178.467 176.094 0.144 0.000 1.049 117 V CA 2.175 64.543 62.300 0.113 0.000 1.024 117 V CB -0.596 31.267 31.823 0.068 0.000 0.648 117 V HN 0.346 nan 8.190 nan 0.000 0.447 118 T N -0.550 114.088 114.554 0.140 0.000 2.746 118 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 118 T C 2.029 176.764 174.700 0.058 0.000 1.039 118 T CA 1.696 63.882 62.100 0.142 0.000 1.142 118 T CB -0.281 68.710 68.868 0.204 0.000 0.866 118 T HN 0.381 nan 8.240 nan 0.000 0.444 119 R N -0.072 120.353 120.500 -0.125 0.000 2.096 119 R HA -0.134 4.205 4.340 -0.001 0.000 0.240 119 R C 2.244 178.433 176.300 -0.184 0.000 1.139 119 R CA 1.711 57.453 56.100 -0.596 0.000 0.952 119 R CB -0.549 29.553 30.300 -0.330 0.000 0.854 119 R HN 0.428 nan 8.270 nan 0.000 0.436 120 F N 0.881 120.769 119.950 -0.102 0.000 2.134 120 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 120 F C 2.134 177.910 175.800 -0.040 0.000 1.097 120 F CA 1.523 59.496 58.000 -0.046 0.000 1.264 120 F CB -0.328 38.667 39.000 -0.008 0.000 1.001 120 F HN 0.136 nan 8.300 nan 0.000 0.479 121 A N 0.218 123.089 122.820 0.084 0.000 1.930 121 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 121 A C 2.079 179.648 177.584 -0.025 0.000 1.175 121 A CA 1.589 53.648 52.037 0.037 0.000 0.627 121 A CB -1.195 17.878 19.000 0.121 0.000 0.815 121 A HN 0.492 nan 8.150 nan 0.000 0.443 122 L N -0.107 121.073 121.223 -0.071 0.000 2.017 122 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 122 L C 2.259 178.906 176.870 -0.373 0.000 1.073 122 L CA 1.800 56.359 54.840 -0.469 0.000 0.745 122 L CB -0.443 41.251 42.059 -0.610 0.000 0.894 122 L HN 0.404 nan 8.230 nan 0.000 0.432 123 L N -0.864 120.178 121.223 -0.302 0.000 2.141 123 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 123 L C 2.549 179.212 176.870 -0.345 0.000 1.094 123 L CA 0.726 55.440 54.840 -0.210 0.000 0.763 123 L CB -0.697 41.316 42.059 -0.076 0.000 0.908 123 L HN 0.303 nan 8.230 nan 0.000 0.437 124 E N -0.247 119.667 120.200 -0.477 0.000 2.107 124 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 124 E C 2.200 178.563 176.600 -0.396 0.000 0.982 124 E CA 1.417 57.520 56.400 -0.496 0.000 0.809 124 E CB -0.266 29.111 29.700 -0.539 0.000 0.756 124 E HN 0.421 nan 8.360 nan 0.000 0.459 125 T N 1.779 116.143 114.554 -0.316 0.000 2.737 125 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 125 T C 2.157 176.668 174.700 -0.315 0.000 1.038 125 T CA 0.850 62.789 62.100 -0.269 0.000 1.144 125 T CB -0.190 68.548 68.868 -0.215 0.000 0.866 125 T HN 0.086 nan 8.240 nan 0.000 0.434 126 I N 0.977 121.331 120.570 -0.361 0.000 2.179 126 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 126 I C 2.637 178.462 176.117 -0.487 0.000 1.088 126 I CA 1.325 62.404 61.300 -0.369 0.000 1.357 126 I CB -0.331 37.382 38.000 -0.478 0.000 1.051 126 I HN 0.194 nan 8.210 nan 0.000 0.409 127 K N 1.319 121.183 120.400 -0.894 0.000 2.044 127 K HA -0.261 4.058 4.320 -0.001 0.000 0.210 127 K C 1.913 178.061 176.600 -0.753 0.000 1.049 127 K CA 1.976 57.364 56.287 -1.499 0.000 0.927 127 K CB -0.093 31.329 32.500 -1.797 0.000 0.713 127 K HN 0.334 nan 8.250 nan 0.000 0.443 128 E N -0.429 119.473 120.200 -0.498 0.000 2.204 128 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 128 E C 1.774 178.243 176.600 -0.217 0.000 0.989 128 E CA 0.866 57.082 56.400 -0.306 0.000 0.824 128 E CB 0.007 29.566 29.700 -0.235 0.000 0.756 128 E HN 0.466 nan 8.360 nan 0.000 0.477 129 A N 0.567 123.260 122.820 -0.211 0.000 1.970 129 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 129 A C 1.052 178.593 177.584 -0.071 0.000 1.170 129 A CA 0.426 52.389 52.037 -0.123 0.000 0.645 129 A CB -0.003 18.937 19.000 -0.100 0.000 0.816 129 A HN 0.057 nan 8.150 nan 0.000 0.447 130 L N 0.259 121.438 121.223 -0.073 0.000 2.360 130 L HA 0.343 4.683 4.340 -0.001 0.000 0.271 130 L C -2.335 174.554 176.870 0.031 0.000 1.057 130 L CA -2.274 52.582 54.840 0.027 0.000 0.803 130 L CB 0.710 42.853 42.059 0.139 0.000 1.207 130 L HN -0.005 nan 8.230 nan 0.000 0.445 131 P HA -0.045 nan 4.420 nan 0.000 0.264 131 P C 0.205 177.562 177.300 0.096 0.000 1.183 131 P CA 0.118 63.253 63.100 0.059 0.000 0.763 131 P CB 0.763 32.502 31.700 0.065 0.000 0.807 132 A N 3.417 126.281 122.820 0.073 0.000 1.948 132 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 132 A C 1.822 179.488 177.584 0.137 0.000 1.177 132 A CA 1.895 53.996 52.037 0.107 0.000 0.636 132 A CB -1.047 17.992 19.000 0.066 0.000 0.815 132 A HN 0.485 nan 8.150 nan 0.000 0.449 133 D N -0.204 120.255 120.400 0.097 0.000 2.190 133 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 133 D C 1.901 178.261 176.300 0.099 0.000 0.992 133 D CA 1.924 55.975 54.000 0.085 0.000 0.854 133 D CB -0.256 40.582 40.800 0.063 0.000 0.936 133 D HN 0.796 nan 8.370 nan 0.000 0.462 134 M N -2.928 116.756 119.600 0.139 0.000 2.371 134 M HA 0.146 4.626 4.480 -0.001 0.000 0.246 134 M C 0.446 176.865 176.300 0.199 0.000 1.103 134 M CA -0.265 55.121 55.300 0.143 0.000 1.010 134 M CB 0.516 33.201 32.600 0.143 0.000 1.457 134 M HN -0.104 nan 8.290 nan 0.000 0.486 135 W N 2.607 123.930 121.300 0.039 0.000 2.272 135 W HA 0.523 5.183 4.660 -0.000 0.000 0.318 135 W C -0.513 176.026 176.519 0.034 0.000 1.255 135 W CA 0.755 58.123 57.345 0.037 0.000 1.200 135 W CB 1.290 30.759 29.460 0.016 0.000 1.170 135 W HN 0.370 nan 8.180 nan 0.000 0.549 136 G N 5.038 113.301 108.800 -0.895 0.000 2.430 136 G HA2 0.156 4.116 3.960 -0.001 0.000 0.300 136 G HA3 0.156 4.116 3.960 -0.001 0.000 0.300 136 G C -2.435 172.047 174.900 -0.698 0.000 1.330 136 G CA -0.684 44.057 45.100 -0.599 0.000 0.813 136 G HN 0.155 nan 8.290 nan 0.000 0.487 137 P HA -0.065 nan 4.420 nan 0.000 0.216 137 P C 1.167 178.327 177.300 -0.233 0.000 1.150 137 P CA 1.328 64.276 63.100 -0.252 0.000 0.837 137 P CB 0.241 31.863 31.700 -0.129 0.000 0.786 138 E N -0.184 119.892 120.200 -0.206 0.000 2.051 138 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 138 E C 2.094 178.589 176.600 -0.175 0.000 0.991 138 E CA 1.106 57.410 56.400 -0.161 0.000 0.799 138 E CB -1.089 28.533 29.700 -0.129 0.000 0.748 138 E HN 0.217 nan 8.360 nan 0.000 0.449 139 M N 1.255 120.705 119.600 -0.250 0.000 2.086 139 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 139 M C 2.292 178.505 176.300 -0.144 0.000 1.067 139 M CA 1.688 56.886 55.300 -0.170 0.000 1.116 139 M CB -0.279 32.175 32.600 -0.243 0.000 1.348 139 M HN -0.009 nan 8.290 nan 0.000 0.407 140 R N -0.356 119.844 120.500 -0.501 0.000 2.091 140 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 140 R C 1.704 178.023 176.300 0.031 0.000 1.136 140 R CA 2.029 58.005 56.100 -0.207 0.000 0.959 140 R CB -0.417 29.728 30.300 -0.258 0.000 0.856 140 R HN 0.452 nan 8.270 nan 0.000 0.437 141 N N 0.632 119.312 118.700 -0.034 0.000 2.188 141 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 141 N C 1.622 177.167 175.510 0.058 0.000 1.018 141 N CA 1.459 54.520 53.050 0.018 0.000 0.858 141 N CB -0.424 38.047 38.487 -0.027 0.000 0.989 141 N HN 0.342 nan 8.380 nan 0.000 0.426 142 A N 0.272 123.101 122.820 0.015 0.000 1.877 142 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 142 A C 2.109 179.751 177.584 0.097 0.000 1.186 142 A CA 1.182 53.226 52.037 0.012 0.000 0.620 142 A CB -1.158 17.765 19.000 -0.128 0.000 0.822 142 A HN 0.400 nan 8.150 nan 0.000 0.443 143 W N -0.312 121.066 121.300 0.130 0.000 2.388 143 W HA 0.038 4.697 4.660 -0.001 0.000 0.294 143 W C 2.534 179.118 176.519 0.107 0.000 1.212 143 W CA 1.051 58.461 57.345 0.108 0.000 1.271 143 W CB -0.405 29.113 29.460 0.097 0.000 1.126 143 W HN 0.397 nan 8.180 nan 0.000 0.535 144 G N -0.041 108.945 108.800 0.310 0.000 2.408 144 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 144 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 144 G C 1.253 176.293 174.900 0.234 0.000 1.150 144 G CA 0.973 46.217 45.100 0.239 0.000 0.776 144 G HN 0.285 nan 8.290 nan 0.000 0.542 145 E N 0.352 120.671 120.200 0.198 0.000 2.107 145 E HA 0.060 4.410 4.350 -0.001 0.000 0.191 145 E C 2.888 179.545 176.600 0.094 0.000 0.982 145 E CA 0.575 57.080 56.400 0.176 0.000 0.809 145 E CB -0.074 29.763 29.700 0.229 0.000 0.756 145 E HN 0.406 nan 8.360 nan 0.000 0.459 146 A N 0.785 123.617 122.820 0.020 0.000 1.898 146 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 146 A C 2.004 179.525 177.584 -0.104 0.000 1.181 146 A CA 1.166 53.022 52.037 -0.301 0.000 0.620 146 A CB -0.766 17.927 19.000 -0.511 0.000 0.819 146 A HN 0.390 nan 8.150 nan 0.000 0.442 147 Y N 1.385 121.665 120.300 -0.034 0.000 2.128 147 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 147 Y C 1.908 177.791 175.900 -0.028 0.000 1.154 147 Y CA 2.226 60.329 58.100 0.005 0.000 1.149 147 Y CB -0.219 38.291 38.460 0.085 0.000 0.976 147 Y HN 0.361 nan 8.280 nan 0.000 0.505 148 D N 0.016 120.496 120.400 0.134 0.000 2.133 148 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 148 D C 2.086 178.302 176.300 -0.139 0.000 0.997 148 D CA 1.766 55.770 54.000 0.007 0.000 0.840 148 D CB -0.421 40.430 40.800 0.084 0.000 0.947 148 D HN 0.586 nan 8.370 nan 0.000 0.452 149 Q N -0.339 119.377 119.800 -0.139 0.000 2.084 149 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 149 Q C 2.283 178.146 176.000 -0.229 0.000 0.978 149 Q CA 0.576 56.275 55.803 -0.172 0.000 0.844 149 Q CB -0.175 28.452 28.738 -0.184 0.000 0.898 149 Q HN 0.220 nan 8.270 nan 0.000 0.426 150 L N 0.286 121.339 121.223 -0.284 0.000 2.017 150 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 150 L C 2.144 178.785 176.870 -0.381 0.000 1.073 150 L CA 1.507 56.161 54.840 -0.309 0.000 0.745 150 L CB -0.562 41.312 42.059 -0.309 0.000 0.894 150 L HN -0.040 nan 8.230 nan 0.000 0.432 151 V N 0.110 119.698 119.914 -0.543 0.000 2.343 151 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 151 V C 2.804 178.604 176.094 -0.490 0.000 1.051 151 V CA 1.553 63.449 62.300 -0.674 0.000 1.036 151 V CB -1.253 30.086 31.823 -0.807 0.000 0.654 151 V HN 0.623 nan 8.190 nan 0.000 0.451 152 A N -0.036 122.588 122.820 -0.326 0.000 1.933 152 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 152 A C 2.428 179.901 177.584 -0.186 0.000 1.175 152 A CA 1.998 53.902 52.037 -0.222 0.000 0.628 152 A CB -0.722 18.191 19.000 -0.144 0.000 0.814 152 A HN 0.566 nan 8.150 nan 0.000 0.444 153 A N 0.121 122.830 122.820 -0.185 0.000 1.902 153 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 153 A C 2.110 179.612 177.584 -0.136 0.000 1.181 153 A CA 1.582 53.534 52.037 -0.142 0.000 0.623 153 A CB -0.621 18.297 19.000 -0.136 0.000 0.818 153 A HN 0.524 nan 8.150 nan 0.000 0.443 154 I N -0.581 119.872 120.570 -0.194 0.000 2.202 154 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 154 I C 2.335 178.377 176.117 -0.125 0.000 1.091 154 I CA 1.618 62.822 61.300 -0.161 0.000 1.368 154 I CB -0.379 37.482 38.000 -0.233 0.000 1.058 154 I HN 0.243 nan 8.210 nan 0.000 0.410 155 K N 0.470 120.751 120.400 -0.197 0.000 2.281 155 K HA -0.200 4.120 4.320 -0.001 0.000 0.203 155 K C 2.150 178.718 176.600 -0.053 0.000 1.046 155 K CA 0.961 57.179 56.287 -0.116 0.000 0.938 155 K CB -0.139 32.266 32.500 -0.160 0.000 0.737 155 K HN 0.381 nan 8.250 nan 0.000 0.458 156 Q N 0.570 120.332 119.800 -0.063 0.000 2.170 156 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 156 Q C 1.248 177.240 176.000 -0.013 0.000 0.976 156 Q CA 1.130 56.911 55.803 -0.036 0.000 0.858 156 Q CB 0.194 28.907 28.738 -0.043 0.000 0.907 156 Q HN 0.322 nan 8.270 nan 0.000 0.433 157 E N -0.611 119.585 120.200 -0.007 0.000 2.465 157 E HA 0.077 4.427 4.350 -0.001 0.000 0.191 157 E C 1.085 177.710 176.600 0.042 0.000 1.053 157 E CA 0.125 56.535 56.400 0.017 0.000 0.869 157 E CB 0.268 29.981 29.700 0.021 0.000 0.977 157 E HN 0.402 nan 8.360 nan 0.000 0.483 158 M N -0.222 119.404 119.600 0.044 0.000 2.333 158 M HA 0.152 4.632 4.480 -0.001 0.000 0.257 158 M C 0.325 176.657 176.300 0.052 0.000 1.078 158 M CA 0.306 55.648 55.300 0.070 0.000 1.005 158 M CB 0.672 33.336 32.600 0.107 0.000 1.444 158 M HN -0.254 nan 8.290 nan 0.000 0.496 159 K N 0.801 121.221 120.400 0.032 0.000 2.350 159 K HA 0.587 4.907 4.320 -0.001 0.000 0.241 159 K C -2.575 174.037 176.600 0.019 0.000 0.994 159 K CA -1.809 54.493 56.287 0.025 0.000 0.839 159 K CB 1.013 33.522 32.500 0.016 0.000 1.244 159 K HN -0.213 nan 8.250 nan 0.000 0.443 160 P HA 0.032 nan 4.420 nan 0.000 0.266 160 P C -0.589 176.717 177.300 0.010 0.000 1.195 160 P CA 0.346 63.454 63.100 0.014 0.000 0.768 160 P CB 0.391 32.099 31.700 0.012 0.000 0.838 161 A N 0.000 122.826 122.820 0.009 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 161 A CA 0.000 52.041 52.037 0.006 0.000 0.836 161 A CB 0.000 19.003 19.000 0.005 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486