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 5std_1_C DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 9 G C 0.000 174.930 174.900 0.050 0.000 0.946 9 G CA 0.000 45.128 45.100 0.047 0.000 0.502 10 E N -0.365 119.861 120.200 0.043 0.000 2.288 10 E HA 0.533 4.883 4.350 0.001 0.000 0.268 10 E C 0.337 176.954 176.600 0.029 0.000 0.885 10 E CA -0.907 55.514 56.400 0.035 0.000 0.767 10 E CB 2.744 32.458 29.700 0.023 0.000 1.220 10 E HN 0.702 nan 8.360 nan 0.000 0.427 11 I N -1.221 119.349 120.570 0.001 0.000 3.138 11 I HA 0.307 4.477 4.170 0.001 0.000 0.288 11 I C 0.516 176.629 176.117 -0.008 0.000 1.148 11 I CA -0.548 60.736 61.300 -0.026 0.000 1.315 11 I CB 0.589 38.483 38.000 -0.178 0.000 1.426 11 I HN 0.449 nan 8.210 nan 0.000 0.615 12 T N 0.141 114.707 114.554 0.020 0.000 2.912 12 T HA 0.280 4.630 4.350 0.001 0.000 0.280 12 T C 0.531 175.278 174.700 0.078 0.000 0.989 12 T CA -0.450 61.686 62.100 0.061 0.000 0.995 12 T CB 1.265 70.184 68.868 0.085 0.000 1.077 12 T HN 0.643 nan 8.240 nan 0.000 0.531 13 F N 1.278 121.220 119.950 -0.014 0.000 2.171 13 F HA -0.030 4.497 4.527 0.000 0.000 0.300 13 F C 2.501 178.336 175.800 0.058 0.000 1.090 13 F CA 1.638 59.646 58.000 0.014 0.000 1.293 13 F CB -0.937 38.066 39.000 0.004 0.000 1.013 13 F HN 0.614 nan 8.300 nan 0.000 0.486 14 S N 0.274 115.940 115.700 -0.057 0.000 2.356 14 S HA -0.212 4.258 4.470 0.001 0.000 0.223 14 S C 1.669 176.201 174.600 -0.114 0.000 1.032 14 S CA 1.436 59.564 58.200 -0.121 0.000 1.005 14 S CB -0.545 62.662 63.200 0.011 0.000 0.867 14 S HN 0.441 nan 8.310 nan 0.000 0.449 15 D N 0.388 120.779 120.400 -0.017 0.000 2.106 15 D HA -0.141 4.499 4.640 0.001 0.000 0.191 15 D C 1.695 177.762 176.300 -0.389 0.000 0.997 15 D CA 1.242 55.233 54.000 -0.015 0.000 0.834 15 D CB -0.513 40.267 40.800 -0.034 0.000 0.956 15 D HN 0.443 nan 8.370 nan 0.000 0.448 16 Y N 1.637 121.612 120.300 -0.542 0.000 2.114 16 Y HA -0.223 4.327 4.550 0.001 0.000 0.282 16 Y C 2.329 177.894 175.900 -0.559 0.000 1.165 16 Y CA 1.376 59.079 58.100 -0.662 0.000 1.148 16 Y CB -0.558 37.632 38.460 -0.449 0.000 0.972 16 Y HN -0.061 nan 8.280 nan 0.000 0.504 17 L N -0.834 120.041 121.223 -0.581 0.000 2.046 17 L HA -0.186 4.155 4.340 0.001 0.000 0.208 17 L C 2.730 179.372 176.870 -0.380 0.000 1.077 17 L CA 1.343 55.862 54.840 -0.536 0.000 0.747 17 L CB -1.294 40.471 42.059 -0.489 0.000 0.896 17 L HN 0.403 nan 8.230 nan 0.000 0.432 18 G N 0.099 108.736 108.800 -0.272 0.000 2.421 18 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 18 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 18 G C 1.637 176.408 174.900 -0.214 0.000 1.171 18 G CA 0.500 45.538 45.100 -0.102 0.000 0.775 18 G HN 0.209 nan 8.290 nan 0.000 0.543 19 L N 0.008 120.900 121.223 -0.551 0.000 2.046 19 L HA -0.064 4.276 4.340 0.001 0.000 0.208 19 L C 3.048 179.647 176.870 -0.451 0.000 1.077 19 L CA 0.717 55.102 54.840 -0.757 0.000 0.747 19 L CB -0.294 40.874 42.059 -1.486 0.000 0.896 19 L HN 0.126 nan 8.230 nan 0.000 0.432 20 M N -0.919 118.397 119.600 -0.473 0.000 2.175 20 M HA -0.145 4.335 4.480 0.001 0.000 0.264 20 M C 2.376 178.621 176.300 -0.092 0.000 1.063 20 M CA 1.739 56.887 55.300 -0.253 0.000 1.119 20 M CB -1.468 30.863 32.600 -0.448 0.000 1.377 20 M HN 0.202 nan 8.290 nan 0.000 0.415 21 T N 0.115 114.595 114.554 -0.123 0.000 2.708 21 T HA -0.182 4.169 4.350 0.001 0.000 0.266 21 T C 2.025 176.784 174.700 0.098 0.000 1.037 21 T CA 1.662 63.749 62.100 -0.021 0.000 1.146 21 T CB -0.601 68.240 68.868 -0.045 0.000 0.865 21 T HN 0.544 nan 8.240 nan 0.000 0.435 22 C N 0.876 120.228 119.300 0.086 0.000 2.413 22 C HA -0.048 4.413 4.460 0.001 0.000 0.277 22 C C 2.782 177.941 174.990 0.282 0.000 1.228 22 C CA 0.999 60.136 59.018 0.199 0.000 1.731 22 C CB -1.281 26.595 27.740 0.227 0.000 2.042 22 C HN 0.388 nan 8.230 nan 0.000 0.468 23 V N -0.362 119.708 119.914 0.260 0.000 2.515 23 V HA -0.135 3.985 4.120 0.001 0.000 0.250 23 V C 2.039 178.292 176.094 0.265 0.000 1.058 23 V CA 2.346 64.826 62.300 0.300 0.000 1.064 23 V CB -0.905 31.017 31.823 0.166 0.000 0.675 23 V HN 0.764 nan 8.190 nan 0.000 0.461 24 Y N 0.937 121.288 120.300 0.084 0.000 2.200 24 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 24 Y C 2.517 178.436 175.900 0.033 0.000 1.137 24 Y CA 2.164 60.285 58.100 0.034 0.000 1.163 24 Y CB -0.043 38.410 38.460 -0.011 0.000 0.988 24 Y HN 0.285 nan 8.280 nan 0.000 0.518 25 E N -0.528 119.809 120.200 0.228 0.000 2.106 25 E HA -0.240 4.111 4.350 0.001 0.000 0.192 25 E C 1.855 178.461 176.600 0.010 0.000 0.984 25 E CA 1.278 57.753 56.400 0.126 0.000 0.806 25 E CB -0.901 28.902 29.700 0.171 0.000 0.750 25 E HN 0.757 nan 8.360 nan 0.000 0.458 26 W N 1.825 123.031 121.300 -0.158 0.000 2.354 26 W HA -0.186 4.474 4.660 0.001 0.000 0.315 26 W C 2.382 178.602 176.519 -0.499 0.000 1.206 26 W CA 2.551 59.684 57.345 -0.352 0.000 1.290 26 W CB -0.532 28.619 29.460 -0.514 0.000 1.152 26 W HN 0.020 nan 8.180 nan 0.000 0.489 27 A N -0.049 122.459 122.820 -0.520 0.000 1.877 27 A HA -0.235 4.085 4.320 0.001 0.000 0.216 27 A C 1.739 178.976 177.584 -0.579 0.000 1.186 27 A CA 2.263 53.808 52.037 -0.820 0.000 0.620 27 A CB -1.289 17.529 19.000 -0.302 0.000 0.822 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 D N -0.458 119.644 120.400 -0.497 0.000 2.219 28 D HA -0.112 4.529 4.640 0.001 0.000 0.205 28 D C 2.340 178.473 176.300 -0.279 0.000 0.970 28 D CA 1.537 55.296 54.000 -0.401 0.000 0.851 28 D CB 0.011 40.494 40.800 -0.529 0.000 0.943 28 D HN 0.511 nan 8.370 nan 0.000 0.488 29 S N -1.035 114.506 115.700 -0.264 0.000 2.383 29 S HA -0.179 4.291 4.470 0.001 0.000 0.227 29 S C 1.975 176.429 174.600 -0.244 0.000 1.026 29 S CA 0.489 58.556 58.200 -0.222 0.000 0.981 29 S CB -0.702 62.431 63.200 -0.111 0.000 0.818 29 S HN 0.207 nan 8.310 nan 0.000 0.472 30 Y N 2.731 122.755 120.300 -0.461 0.000 2.181 30 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 30 Y C 2.297 178.042 175.900 -0.259 0.000 1.146 30 Y CA 0.775 58.641 58.100 -0.390 0.000 1.164 30 Y CB -0.803 37.178 38.460 -0.797 0.000 0.982 30 Y HN 0.295 nan 8.280 nan 0.000 0.515 31 D N -1.131 119.234 120.400 -0.058 0.000 2.149 31 D HA -0.106 4.535 4.640 0.001 0.000 0.201 31 D C 2.118 178.349 176.300 -0.115 0.000 0.972 31 D CA 1.624 55.602 54.000 -0.037 0.000 0.835 31 D CB -0.381 40.394 40.800 -0.042 0.000 0.966 31 D HN 0.379 nan 8.370 nan 0.000 0.476 32 S N -0.186 115.396 115.700 -0.196 0.000 2.593 32 S HA 0.050 4.521 4.470 0.001 0.000 0.217 32 S C 0.713 175.102 174.600 -0.351 0.000 0.966 32 S CA -0.200 57.868 58.200 -0.220 0.000 0.914 32 S CB -0.029 63.054 63.200 -0.196 0.000 0.776 32 S HN 0.137 nan 8.310 nan 0.000 0.523 33 K N 0.991 121.065 120.400 -0.544 0.000 3.071 33 K HA -0.153 4.167 4.320 0.001 0.000 0.265 33 K C -0.910 174.836 176.600 -1.424 0.000 1.060 33 K CA 0.864 56.519 56.287 -1.052 0.000 0.767 33 K CB -1.681 30.560 32.500 -0.432 0.000 1.241 33 K HN 0.448 nan 8.250 nan 0.000 0.486 34 D N -0.053 119.708 120.400 -1.065 0.000 2.479 34 D HA 0.131 4.771 4.640 0.001 0.000 0.218 34 D C 0.586 176.527 176.300 -0.598 0.000 1.131 34 D CA -0.555 53.026 54.000 -0.697 0.000 0.916 34 D CB 0.037 40.627 40.800 -0.348 0.000 1.022 34 D HN 0.234 nan 8.370 nan 0.000 0.515 35 W N 1.816 123.088 121.300 -0.046 0.000 2.425 35 W HA -0.059 4.602 4.660 0.002 0.000 0.277 35 W C 1.657 178.170 176.519 -0.010 0.000 1.231 35 W CA -0.271 57.048 57.345 -0.044 0.000 1.248 35 W CB 0.252 29.675 29.460 -0.063 0.000 1.117 35 W HN 0.263 nan 8.180 nan 0.000 0.568 36 D N 0.048 120.515 120.400 0.111 0.000 2.183 36 D HA -0.110 4.530 4.640 0.001 0.000 0.203 36 D C 2.034 178.373 176.300 0.065 0.000 0.969 36 D CA 0.979 55.032 54.000 0.087 0.000 0.842 36 D CB -0.342 40.487 40.800 0.049 0.000 0.957 36 D HN 0.209 nan 8.370 nan 0.000 0.484 37 R N 0.268 120.780 120.500 0.021 0.000 2.090 37 R HA -0.087 4.253 4.340 0.001 0.000 0.228 37 R C 2.219 178.562 176.300 0.071 0.000 1.110 37 R CA 0.495 56.608 56.100 0.021 0.000 0.973 37 R CB -0.198 30.081 30.300 -0.035 0.000 0.869 37 R HN 0.064 nan 8.270 nan 0.000 0.440 38 L N 1.193 122.481 121.223 0.107 0.000 2.017 38 L HA -0.122 4.219 4.340 0.001 0.000 0.208 38 L C 2.121 179.114 176.870 0.205 0.000 1.073 38 L CA 1.756 56.709 54.840 0.188 0.000 0.745 38 L CB -0.418 41.832 42.059 0.317 0.000 0.894 38 L HN 0.056 nan 8.230 nan 0.000 0.432 39 R N -0.507 120.106 120.500 0.188 0.000 2.159 39 R HA -0.206 4.135 4.340 0.001 0.000 0.237 39 R C 2.272 178.655 176.300 0.138 0.000 1.131 39 R CA 1.557 57.756 56.100 0.164 0.000 0.982 39 R CB -0.234 30.146 30.300 0.134 0.000 0.868 39 R HN 0.363 nan 8.270 nan 0.000 0.453 40 K N 0.484 120.957 120.400 0.121 0.000 2.365 40 K HA -0.059 4.261 4.320 0.001 0.000 0.199 40 K C 1.448 178.123 176.600 0.124 0.000 1.045 40 K CA 1.038 57.387 56.287 0.103 0.000 0.962 40 K CB 0.446 32.995 32.500 0.082 0.000 0.759 40 K HN 0.174 nan 8.250 nan 0.000 0.469 41 V N -1.091 118.920 119.914 0.160 0.000 3.528 41 V HA 0.255 4.375 4.120 0.001 0.000 0.294 41 V C 0.577 176.822 176.094 0.252 0.000 1.404 41 V CA -0.596 61.823 62.300 0.198 0.000 1.065 41 V CB -0.531 31.421 31.823 0.215 0.000 0.904 41 V HN 0.123 nan 8.190 nan 0.000 0.435 42 I N -0.277 120.435 120.570 0.237 0.000 2.577 42 I HA 0.889 5.060 4.170 0.001 0.000 0.300 42 I C 0.541 176.754 176.117 0.162 0.000 0.990 42 I CA -0.529 60.925 61.300 0.257 0.000 1.283 42 I CB 1.444 39.608 38.000 0.275 0.000 1.411 42 I HN 0.073 nan 8.210 nan 0.000 0.515 43 A N 4.810 127.698 122.820 0.113 0.000 2.313 43 A HA 0.469 4.790 4.320 0.001 0.000 0.261 43 A C -1.654 175.948 177.584 0.029 0.000 1.090 43 A CA -1.252 50.815 52.037 0.049 0.000 0.807 43 A CB -0.419 18.580 19.000 -0.002 0.000 1.055 43 A HN 0.746 nan 8.150 nan 0.000 0.492 44 P HA -0.038 nan 4.420 nan 0.000 0.216 44 P C 0.595 177.893 177.300 -0.002 0.000 1.150 44 P CA 1.766 64.874 63.100 0.013 0.000 0.837 44 P CB 0.205 31.907 31.700 0.003 0.000 0.786 45 T N -1.353 113.181 114.554 -0.032 0.000 2.900 45 T HA 0.630 4.981 4.350 0.001 0.000 0.295 45 T C -1.637 172.993 174.700 -0.115 0.000 1.044 45 T CA -0.715 61.351 62.100 -0.057 0.000 0.995 45 T CB 0.410 69.247 68.868 -0.051 0.000 1.072 45 T HN -0.332 nan 8.240 nan 0.000 0.473 46 L N 3.018 124.147 121.223 -0.157 0.000 2.409 46 L HA 0.633 4.974 4.340 0.001 0.000 0.262 46 L C -0.051 176.674 176.870 -0.241 0.000 0.992 46 L CA -0.897 53.789 54.840 -0.256 0.000 0.817 46 L CB 2.040 43.860 42.059 -0.399 0.000 1.350 46 L HN 0.581 nan 8.230 nan 0.000 0.411 47 R N 2.948 123.270 120.500 -0.296 0.000 2.210 47 R HA 0.492 4.832 4.340 0.001 0.000 0.338 47 R C -1.176 175.022 176.300 -0.170 0.000 1.062 47 R CA -0.447 55.489 56.100 -0.274 0.000 0.902 47 R CB 0.398 30.366 30.300 -0.553 0.000 1.050 47 R HN 0.470 nan 8.270 nan 0.000 0.461 48 I N 4.634 125.150 120.570 -0.089 0.000 2.337 48 I HA 0.131 4.302 4.170 0.001 0.000 0.285 48 I C -0.363 175.758 176.117 0.007 0.000 1.041 48 I CA -0.640 60.567 61.300 -0.155 0.000 1.199 48 I CB 1.012 38.778 38.000 -0.389 0.000 1.370 48 I HN 0.574 nan 8.210 nan 0.000 0.470 49 D N 6.524 126.984 120.400 0.100 0.000 2.485 49 D HA 0.140 4.781 4.640 0.001 0.000 0.221 49 D C -0.335 176.209 176.300 0.406 0.000 1.112 49 D CA -0.243 53.904 54.000 0.245 0.000 0.911 49 D CB 0.381 41.365 40.800 0.308 0.000 1.019 49 D HN 0.198 nan 8.370 nan 0.000 0.516 50 Y N 2.286 122.819 120.300 0.389 0.000 2.801 50 Y HA 0.270 4.820 4.550 0.001 0.000 0.318 50 Y C 1.825 177.913 175.900 0.312 0.000 1.073 50 Y CA -0.556 57.782 58.100 0.396 0.000 1.360 50 Y CB -0.033 38.742 38.460 0.526 0.000 1.220 50 Y HN 0.292 nan 8.280 nan 0.000 0.536 51 R N -0.998 119.725 120.500 0.372 0.000 2.120 51 R HA -0.095 4.245 4.340 0.001 0.000 0.234 51 R C 1.926 178.364 176.300 0.230 0.000 1.123 51 R CA 1.482 57.727 56.100 0.242 0.000 0.975 51 R CB 0.063 30.467 30.300 0.174 0.000 0.866 51 R HN 0.106 nan 8.270 nan 0.000 0.446 52 S N -0.222 115.643 115.700 0.275 0.000 2.436 52 S HA -0.029 4.441 4.470 0.001 0.000 0.228 52 S C 1.144 175.931 174.600 0.311 0.000 1.014 52 S CA 0.627 58.981 58.200 0.256 0.000 0.950 52 S CB -0.018 63.332 63.200 0.249 0.000 0.784 52 S HN 0.238 nan 8.310 nan 0.000 0.504 53 F N 1.226 121.281 119.950 0.175 0.000 2.298 53 F HA 0.387 4.915 4.527 0.001 0.000 0.282 53 F C 1.292 177.168 175.800 0.127 0.000 1.045 53 F CA 0.793 58.871 58.000 0.130 0.000 1.280 53 F CB 0.030 39.065 39.000 0.059 0.000 1.114 53 F HN -0.001 nan 8.300 nan 0.000 0.546 54 L N -0.290 121.027 121.223 0.156 0.000 2.693 54 L HA 0.178 4.518 4.340 0.001 0.000 0.235 54 L C -0.319 176.612 176.870 0.102 0.000 1.127 54 L CA 0.192 55.075 54.840 0.073 0.000 0.914 54 L CB -0.092 42.147 42.059 0.300 0.000 1.193 54 L HN 0.053 nan 8.230 nan 0.000 0.502 55 D N 1.127 121.605 120.400 0.130 0.000 2.870 55 D HA -0.170 4.471 4.640 0.001 0.000 0.228 55 D C 0.041 176.365 176.300 0.040 0.000 1.147 55 D CA 1.103 55.151 54.000 0.080 0.000 0.757 55 D CB -0.838 39.980 40.800 0.030 0.000 1.091 55 D HN 0.383 nan 8.370 nan 0.000 0.429 56 K N -0.400 120.046 120.400 0.076 0.000 2.477 56 K HA 0.699 5.019 4.320 0.001 0.000 0.255 56 K C -0.845 175.727 176.600 -0.047 0.000 0.952 56 K CA -0.982 55.230 56.287 -0.125 0.000 0.826 56 K CB 2.649 34.898 32.500 -0.419 0.000 1.331 56 K HN -0.024 nan 8.250 nan 0.000 0.437 57 L N 1.244 122.351 121.223 -0.194 0.000 2.410 57 L HA 0.544 4.884 4.340 0.001 0.000 0.270 57 L C -1.902 174.906 176.870 -0.104 0.000 0.983 57 L CA -0.183 54.650 54.840 -0.012 0.000 0.822 57 L CB 1.216 43.280 42.059 0.009 0.000 1.285 57 L HN 0.632 nan 8.230 nan 0.000 0.409 58 W N 5.565 126.834 121.300 -0.051 0.000 2.411 58 W HA 0.365 5.026 4.660 0.001 0.000 0.317 58 W C 0.522 176.981 176.519 -0.100 0.000 1.030 58 W CA -0.432 56.879 57.345 -0.057 0.000 1.239 58 W CB 1.976 31.402 29.460 -0.055 0.000 1.304 58 W HN 0.765 nan 8.180 nan 0.000 0.437 59 E N 2.591 122.843 120.200 0.087 0.000 2.107 59 E HA -0.002 4.348 4.350 0.001 0.000 0.191 59 E C 0.899 177.471 176.600 -0.046 0.000 0.982 59 E CA 0.689 57.076 56.400 -0.023 0.000 0.809 59 E CB 0.375 30.049 29.700 -0.043 0.000 0.756 59 E HN 0.290 nan 8.360 nan 0.000 0.459 60 A N 1.128 123.959 122.820 0.017 0.000 3.300 60 A HA 0.269 4.590 4.320 0.001 0.000 0.300 60 A C -0.556 177.046 177.584 0.030 0.000 1.099 60 A CA -0.452 51.577 52.037 -0.013 0.000 0.846 60 A CB 0.110 19.096 19.000 -0.025 0.000 1.255 60 A HN 0.086 nan 8.150 nan 0.000 0.519 61 M N 2.145 121.758 119.600 0.021 0.000 2.188 61 M HA 0.329 4.809 4.480 0.001 0.000 0.354 61 M C -2.591 173.703 176.300 -0.010 0.000 1.342 61 M CA -1.615 53.692 55.300 0.012 0.000 1.117 61 M CB 0.974 33.503 32.600 -0.118 0.000 1.670 61 M HN 0.175 nan 8.290 nan 0.000 0.466 62 P HA 0.091 nan 4.420 nan 0.000 0.271 62 P C -0.356 176.974 177.300 0.049 0.000 1.218 62 P CA 0.044 63.160 63.100 0.026 0.000 0.780 62 P CB 0.688 32.409 31.700 0.035 0.000 0.901 63 A N 3.097 125.952 122.820 0.058 0.000 1.892 63 A HA -0.249 4.072 4.320 0.001 0.000 0.218 63 A C 1.902 179.563 177.584 0.128 0.000 1.188 63 A CA 1.679 53.783 52.037 0.112 0.000 0.631 63 A CB -1.124 17.934 19.000 0.097 0.000 0.822 63 A HN 0.508 nan 8.150 nan 0.000 0.447 64 E N -0.098 120.146 120.200 0.073 0.000 2.153 64 E HA -0.150 4.200 4.350 0.001 0.000 0.194 64 E C 1.984 178.590 176.600 0.010 0.000 0.988 64 E CA 1.024 57.449 56.400 0.042 0.000 0.811 64 E CB -0.299 29.420 29.700 0.031 0.000 0.746 64 E HN 0.636 nan 8.360 nan 0.000 0.466 65 E N 0.067 120.281 120.200 0.024 0.000 2.047 65 E HA -0.137 4.213 4.350 0.001 0.000 0.191 65 E C 1.964 178.529 176.600 -0.059 0.000 0.987 65 E CA 0.424 56.819 56.400 -0.007 0.000 0.799 65 E CB -0.466 29.242 29.700 0.012 0.000 0.752 65 E HN 0.232 nan 8.360 nan 0.000 0.449 66 F N 1.799 121.654 119.950 -0.159 0.000 2.069 66 F HA -0.225 4.302 4.527 0.001 0.000 0.298 66 F C 2.296 177.971 175.800 -0.209 0.000 1.113 66 F CA 1.155 59.038 58.000 -0.195 0.000 1.214 66 F CB -0.476 38.465 39.000 -0.098 0.000 0.978 66 F HN -0.216 nan 8.300 nan 0.000 0.474 67 V N 0.558 120.373 119.914 -0.166 0.000 2.332 67 V HA -0.273 3.847 4.120 0.001 0.000 0.248 67 V C 2.763 178.567 176.094 -0.484 0.000 1.055 67 V CA 1.967 64.078 62.300 -0.314 0.000 1.038 67 V CB -1.778 30.007 31.823 -0.063 0.000 0.651 67 V HN 0.574 nan 8.190 nan 0.000 0.450 68 G N -1.121 107.490 108.800 -0.315 0.000 2.432 68 G HA2 -0.306 3.654 3.960 0.001 0.000 0.219 68 G HA3 -0.306 3.654 3.960 0.001 0.000 0.219 68 G C 1.617 176.288 174.900 -0.381 0.000 1.135 68 G CA 1.128 46.054 45.100 -0.290 0.000 0.767 68 G HN 0.471 nan 8.290 nan 0.000 0.550 69 M N 0.228 119.528 119.600 -0.499 0.000 2.160 69 M HA 0.005 4.485 4.480 0.001 0.000 0.264 69 M C 2.512 178.265 176.300 -0.912 0.000 1.073 69 M CA 1.146 55.983 55.300 -0.773 0.000 1.142 69 M CB 0.019 32.146 32.600 -0.788 0.000 1.358 69 M HN 0.074 nan 8.290 nan 0.000 0.422 70 V N 0.512 119.855 119.914 -0.952 0.000 2.343 70 V HA -0.219 3.901 4.120 0.001 0.000 0.247 70 V C 2.425 177.884 176.094 -1.057 0.000 1.051 70 V CA 2.051 63.742 62.300 -1.016 0.000 1.036 70 V CB -1.268 29.829 31.823 -1.210 0.000 0.654 70 V HN 0.730 nan 8.190 nan 0.000 0.451 71 S N -0.247 114.666 115.700 -1.311 0.000 2.555 71 S HA -0.025 4.446 4.470 0.001 0.000 0.230 71 S C 1.254 175.495 174.600 -0.599 0.000 0.978 71 S CA 0.631 57.967 58.200 -1.441 0.000 0.934 71 S CB -0.463 61.613 63.200 -1.874 0.000 0.766 71 S HN 0.517 nan 8.310 nan 0.000 0.533 72 S N 0.987 116.432 115.700 -0.426 0.000 2.563 72 S HA 0.152 4.623 4.470 0.001 0.000 0.284 72 S C 0.987 175.566 174.600 -0.035 0.000 1.331 72 S CA -0.346 57.777 58.200 -0.129 0.000 1.047 72 S CB 0.660 63.890 63.200 0.050 0.000 0.859 72 S HN 0.351 nan 8.310 nan 0.000 0.514 73 K N 2.203 122.626 120.400 0.037 0.000 2.362 73 K HA 0.010 4.330 4.320 0.001 0.000 0.200 73 K C 2.010 178.674 176.600 0.106 0.000 1.046 73 K CA 1.386 57.713 56.287 0.066 0.000 0.952 73 K CB -0.056 32.479 32.500 0.058 0.000 0.753 73 K HN 0.672 nan 8.250 nan 0.000 0.466 74 Q N -0.846 119.048 119.800 0.156 0.000 2.425 74 Q HA 0.053 4.394 4.340 0.001 0.000 0.204 74 Q C 0.577 176.747 176.000 0.284 0.000 0.933 74 Q CA 0.161 56.096 55.803 0.219 0.000 0.939 74 Q CB 0.644 29.537 28.738 0.259 0.000 1.044 74 Q HN 0.054 nan 8.270 nan 0.000 0.513 75 V N -0.932 119.089 119.914 0.178 0.000 5.812 75 V HA 0.058 4.179 4.120 0.001 0.000 0.138 75 V C 1.153 177.382 176.094 0.224 0.000 1.053 75 V CA -0.315 62.068 62.300 0.138 0.000 1.322 75 V CB -0.100 31.561 31.823 -0.271 0.000 2.412 75 V HN 0.099 nan 8.190 nan 0.000 0.316 76 L N 0.814 122.046 121.223 0.015 0.000 2.607 76 L HA 0.264 4.604 4.340 0.001 0.000 0.228 76 L C 2.183 179.174 176.870 0.203 0.000 1.123 76 L CA 0.900 55.823 54.840 0.139 0.000 0.890 76 L CB -0.439 41.675 42.059 0.092 0.000 1.103 76 L HN 0.700 nan 8.230 nan 0.000 0.468 77 G N -0.836 108.015 108.800 0.085 0.000 2.534 77 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 77 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 77 G C 0.517 175.507 174.900 0.151 0.000 1.128 77 G CA -0.059 45.134 45.100 0.155 0.000 0.784 77 G HN 0.226 nan 8.290 nan 0.000 0.542 78 D N 1.144 121.620 120.400 0.127 0.000 2.412 78 D HA 0.074 4.714 4.640 0.001 0.000 0.257 78 D C -0.745 175.617 176.300 0.104 0.000 1.217 78 D CA -2.050 52.013 54.000 0.106 0.000 0.897 78 D CB 1.658 42.519 40.800 0.100 0.000 1.132 78 D HN 0.123 nan 8.370 nan 0.000 0.493 79 P HA -0.112 nan 4.420 nan 0.000 0.225 79 P C 0.862 178.194 177.300 0.054 0.000 1.148 79 P CA 0.909 64.043 63.100 0.056 0.000 0.779 79 P CB 0.020 31.741 31.700 0.035 0.000 0.780 80 T N -3.619 110.983 114.554 0.081 0.000 3.107 80 T HA 0.180 4.530 4.350 0.001 0.000 0.249 80 T C 0.550 175.373 174.700 0.204 0.000 1.096 80 T CA -0.324 61.854 62.100 0.129 0.000 1.012 80 T CB -0.476 68.463 68.868 0.117 0.000 0.977 80 T HN -0.069 nan 8.240 nan 0.000 0.527 81 L N 2.258 123.569 121.223 0.148 0.000 2.287 81 L HA 0.638 4.978 4.340 0.001 0.000 0.287 81 L C -0.665 176.298 176.870 0.155 0.000 1.022 81 L CA -0.779 54.144 54.840 0.139 0.000 0.814 81 L CB 1.100 43.219 42.059 0.100 0.000 1.217 81 L HN -0.092 nan 8.230 nan 0.000 0.420 82 R N 2.862 123.464 120.500 0.169 0.000 2.589 82 R HA 0.783 5.124 4.340 0.001 0.000 0.293 82 R C -0.503 175.821 176.300 0.040 0.000 0.963 82 R CA -0.288 55.887 56.100 0.124 0.000 0.905 82 R CB 1.841 32.258 30.300 0.195 0.000 1.144 82 R HN 0.878 nan 8.270 nan 0.000 0.459 83 T N -1.699 112.846 114.554 -0.016 0.000 2.787 83 T HA 0.450 4.800 4.350 0.001 0.000 0.297 83 T C -0.957 173.643 174.700 -0.165 0.000 1.221 83 T CA -0.886 61.113 62.100 -0.168 0.000 1.006 83 T CB 2.418 71.203 68.868 -0.139 0.000 1.328 83 T HN 0.394 nan 8.240 nan 0.000 0.509 84 Q N 0.518 120.133 119.800 -0.309 0.000 2.406 84 Q HA 0.262 4.602 4.340 0.001 0.000 0.244 84 Q C -1.724 174.111 176.000 -0.274 0.000 0.884 84 Q CA -0.488 55.200 55.803 -0.192 0.000 0.813 84 Q CB 0.859 29.494 28.738 -0.171 0.000 1.368 84 Q HN 0.893 nan 8.270 nan 0.000 0.439 85 H N 3.224 122.229 119.070 -0.108 0.000 2.923 85 H HA 0.186 4.742 4.556 0.001 0.000 0.251 85 H C -0.977 174.357 175.328 0.011 0.000 1.741 85 H CA -0.000 55.994 56.048 -0.089 0.000 1.387 85 H CB -0.236 29.365 29.762 -0.268 0.000 1.740 85 H HN 0.354 nan 8.280 nan 0.000 0.544 86 F N 2.485 122.379 119.950 -0.093 0.000 2.506 86 F HA 0.190 4.718 4.527 0.001 0.000 0.371 86 F C 0.060 175.855 175.800 -0.008 0.000 1.078 86 F CA -0.768 57.196 58.000 -0.060 0.000 1.195 86 F CB 0.089 39.034 39.000 -0.092 0.000 1.099 86 F HN 0.318 nan 8.300 nan 0.000 0.548 87 I N 6.130 126.531 120.570 -0.282 0.000 2.325 87 I HA 0.351 4.521 4.170 0.001 0.000 0.291 87 I C 0.804 176.751 176.117 -0.284 0.000 1.019 87 I CA -0.037 61.148 61.300 -0.191 0.000 1.302 87 I CB 0.817 38.727 38.000 -0.150 0.000 1.401 87 I HN 0.713 nan 8.210 nan 0.000 0.485 88 G N 3.946 112.679 108.800 -0.111 0.000 3.271 88 G HA2 0.484 4.445 3.960 0.001 0.000 0.174 88 G HA3 0.484 4.445 3.960 0.001 0.000 0.174 88 G C 0.242 175.126 174.900 -0.026 0.000 1.385 88 G CA -0.492 44.568 45.100 -0.067 0.000 0.979 88 G HN 0.695 nan 8.290 nan 0.000 0.610 89 G N -0.699 108.099 108.800 -0.003 0.000 2.414 89 G HA2 0.433 4.393 3.960 0.001 0.000 0.236 89 G HA3 0.433 4.393 3.960 0.001 0.000 0.236 89 G C -0.450 174.420 174.900 -0.049 0.000 1.293 89 G CA 0.507 45.600 45.100 -0.012 0.000 0.869 89 G HN 0.509 nan 8.290 nan 0.000 0.556 90 T N 1.274 115.778 114.554 -0.083 0.000 2.909 90 T HA 0.671 5.021 4.350 0.001 0.000 0.299 90 T C -0.133 174.370 174.700 -0.328 0.000 1.073 90 T CA -0.709 61.234 62.100 -0.262 0.000 0.999 90 T CB 1.890 70.592 68.868 -0.277 0.000 1.098 90 T HN 0.909 nan 8.240 nan 0.000 0.477 91 R N 0.703 120.913 120.500 -0.484 0.000 2.725 91 R HA 0.722 5.062 4.340 0.001 0.000 0.277 91 R C -1.981 174.060 176.300 -0.432 0.000 0.987 91 R CA -1.064 54.845 56.100 -0.318 0.000 0.901 91 R CB 1.598 31.820 30.300 -0.131 0.000 1.207 91 R HN 0.551 nan 8.270 nan 0.000 0.463 92 W N 0.892 122.202 121.300 0.017 0.000 2.689 92 W HA 0.468 5.128 4.660 0.000 0.000 0.340 92 W C -0.413 176.121 176.519 0.025 0.000 1.060 92 W CA -0.638 56.703 57.345 -0.007 0.000 1.218 92 W CB 2.105 31.540 29.460 -0.041 0.000 1.410 92 W HN 0.458 nan 8.180 nan 0.000 0.528 93 E N 1.981 122.342 120.200 0.268 0.000 2.216 93 E HA 0.150 4.501 4.350 0.001 0.000 0.260 93 E C -0.887 175.808 176.600 0.157 0.000 0.880 93 E CA -1.062 55.451 56.400 0.189 0.000 0.765 93 E CB 1.739 31.559 29.700 0.200 0.000 1.174 93 E HN 0.268 nan 8.360 nan 0.000 0.417 94 K N 3.228 123.703 120.400 0.126 0.000 2.316 94 K HA 0.152 4.472 4.320 0.001 0.000 0.289 94 K C 0.405 177.080 176.600 0.124 0.000 1.070 94 K CA -0.143 56.212 56.287 0.114 0.000 0.928 94 K CB 0.811 33.366 32.500 0.092 0.000 1.039 94 K HN 0.285 nan 8.250 nan 0.000 0.480 95 V N 2.477 122.478 119.914 0.146 0.000 2.500 95 V HA -0.048 4.073 4.120 0.001 0.000 0.243 95 V C 0.582 176.747 176.094 0.120 0.000 1.039 95 V CA 1.328 63.710 62.300 0.137 0.000 1.053 95 V CB 0.118 32.038 31.823 0.162 0.000 0.695 95 V HN 0.972 nan 8.190 nan 0.000 0.463 96 S N -2.274 113.510 115.700 0.139 0.000 2.672 96 S HA 0.313 4.783 4.470 0.001 0.000 0.271 96 S C 0.285 174.973 174.600 0.146 0.000 1.171 96 S CA -0.576 57.693 58.200 0.115 0.000 0.817 96 S CB 1.374 64.628 63.200 0.090 0.000 1.150 96 S HN 0.007 nan 8.310 nan 0.000 0.478 97 E N 1.350 121.615 120.200 0.108 0.000 2.209 97 E HA -0.106 4.244 4.350 0.001 0.000 0.196 97 E C 0.662 177.335 176.600 0.122 0.000 0.993 97 E CA 1.715 58.181 56.400 0.111 0.000 0.819 97 E CB -0.297 29.435 29.700 0.054 0.000 0.745 97 E HN 0.800 nan 8.360 nan 0.000 0.477 98 D N -0.677 119.780 120.400 0.095 0.000 2.535 98 D HA 0.059 4.700 4.640 0.001 0.000 0.229 98 D C -0.057 176.355 176.300 0.187 0.000 1.238 98 D CA -0.075 53.918 54.000 -0.011 0.000 0.824 98 D CB 0.305 41.044 40.800 -0.103 0.000 1.045 98 D HN -0.092 nan 8.370 nan 0.000 0.500 99 E N 0.358 120.764 120.200 0.343 0.000 2.246 99 E HA 0.488 4.839 4.350 0.001 0.000 0.266 99 E C -1.371 175.448 176.600 0.365 0.000 0.880 99 E CA -0.783 55.837 56.400 0.365 0.000 0.762 99 E CB 3.011 32.839 29.700 0.214 0.000 1.180 99 E HN -0.089 nan 8.360 nan 0.000 0.416 100 V N 4.205 124.334 119.914 0.357 0.000 2.925 100 V HA 0.528 4.648 4.120 0.001 0.000 0.311 100 V C -0.376 175.879 176.094 0.269 0.000 1.104 100 V CA -0.702 61.715 62.300 0.195 0.000 0.954 100 V CB 2.388 34.128 31.823 -0.139 0.000 1.022 100 V HN 0.588 nan 8.190 nan 0.000 0.427 101 I N 2.049 122.723 120.570 0.173 0.000 2.530 101 I HA 0.753 4.923 4.170 0.001 0.000 0.297 101 I C 0.421 176.514 176.117 -0.040 0.000 1.011 101 I CA -0.404 60.865 61.300 -0.052 0.000 1.107 101 I CB 2.191 40.028 38.000 -0.272 0.000 1.285 101 I HN 0.755 nan 8.210 nan 0.000 0.436 102 G N 4.566 113.222 108.800 -0.239 0.000 2.566 102 G HA2 0.618 4.578 3.960 0.001 0.000 0.311 102 G HA3 0.618 4.578 3.960 0.001 0.000 0.311 102 G C -1.802 172.424 174.900 -1.124 0.000 1.322 102 G CA -0.265 44.454 45.100 -0.635 0.000 0.969 102 G HN 0.364 nan 8.290 nan 0.000 0.490 103 Y N 2.038 121.759 120.300 -0.966 0.000 2.328 103 Y HA 0.432 4.983 4.550 0.001 0.000 0.337 103 Y C 0.336 175.706 175.900 -0.884 0.000 0.966 103 Y CA -0.648 57.014 58.100 -0.729 0.000 1.136 103 Y CB 1.523 39.723 38.460 -0.435 0.000 1.170 103 Y HN 0.413 nan 8.280 nan 0.000 0.470 104 H N 2.641 121.539 119.070 -0.286 0.000 2.589 104 H HA 0.294 4.851 4.556 0.001 0.000 0.351 104 H C -0.854 174.388 175.328 -0.143 0.000 1.074 104 H CA -0.982 54.906 56.048 -0.267 0.000 1.203 104 H CB 1.744 31.287 29.762 -0.365 0.000 1.558 104 H HN 0.655 nan 8.280 nan 0.000 0.522 105 Q N 1.950 121.764 119.800 0.023 0.000 2.314 105 Q HA 0.330 4.670 4.340 0.001 0.000 0.258 105 Q C -0.720 175.309 176.000 0.050 0.000 0.954 105 Q CA -0.505 55.318 55.803 0.033 0.000 0.890 105 Q CB 1.257 30.016 28.738 0.034 0.000 1.210 105 Q HN 0.229 nan 8.270 nan 0.000 0.410 106 L N 2.351 123.606 121.223 0.054 0.000 2.408 106 L HA 0.444 4.785 4.340 0.001 0.000 0.268 106 L C -0.773 176.096 176.870 -0.001 0.000 0.986 106 L CA -0.178 54.698 54.840 0.061 0.000 0.820 106 L CB 1.974 44.098 42.059 0.109 0.000 1.303 106 L HN 0.473 nan 8.230 nan 0.000 0.411 107 R N 3.359 123.856 120.500 -0.004 0.000 2.435 107 R HA 0.664 5.004 4.340 0.001 0.000 0.308 107 R C -1.944 174.224 176.300 -0.220 0.000 0.975 107 R CA -0.416 55.586 56.100 -0.163 0.000 0.867 107 R CB 1.489 31.741 30.300 -0.079 0.000 1.171 107 R HN 0.420 nan 8.270 nan 0.000 0.470 108 V N 7.041 126.744 119.914 -0.351 0.000 2.284 108 V HA 0.342 4.463 4.120 0.001 0.000 0.274 108 V C -2.065 173.764 176.094 -0.441 0.000 1.023 108 V CA -1.732 60.309 62.300 -0.432 0.000 0.808 108 V CB 1.248 32.793 31.823 -0.463 0.000 1.035 108 V HN 0.666 nan 8.190 nan 0.000 0.445 109 P HA 0.360 nan 4.420 nan 0.000 0.275 109 P C -0.988 176.162 177.300 -0.250 0.000 1.227 109 P CA -0.064 62.782 63.100 -0.422 0.000 0.781 109 P CB 0.914 32.143 31.700 -0.785 0.000 0.906 110 H N 0.284 119.466 119.070 0.187 0.000 2.600 110 H HA 0.536 5.093 4.556 0.001 0.000 0.357 110 H C -0.305 175.047 175.328 0.039 0.000 1.106 110 H CA -0.434 55.658 56.048 0.074 0.000 1.193 110 H CB 2.080 31.888 29.762 0.075 0.000 1.594 110 H HN 0.343 nan 8.280 nan 0.000 0.526 111 Q N 2.424 122.259 119.800 0.058 0.000 2.274 111 Q HA 0.402 4.742 4.340 0.001 0.000 0.268 111 Q C -1.107 174.768 176.000 -0.207 0.000 1.015 111 Q CA -0.880 54.849 55.803 -0.123 0.000 0.775 111 Q CB 1.348 29.977 28.738 -0.182 0.000 1.256 111 Q HN 0.537 nan 8.270 nan 0.000 0.442 112 R N 2.668 123.010 120.500 -0.265 0.000 2.474 112 R HA 0.421 4.761 4.340 0.001 0.000 0.295 112 R C -1.208 174.894 176.300 -0.329 0.000 0.980 112 R CA -0.427 55.560 56.100 -0.188 0.000 0.934 112 R CB 1.126 31.355 30.300 -0.118 0.000 1.101 112 R HN 0.577 nan 8.270 nan 0.000 0.469 113 Y N 0.528 120.813 120.300 -0.026 0.000 2.509 113 Y HA 0.195 4.746 4.550 0.001 0.000 0.341 113 Y C 1.404 177.292 175.900 -0.020 0.000 1.038 113 Y CA -0.661 57.425 58.100 -0.024 0.000 1.089 113 Y CB 1.767 40.215 38.460 -0.020 0.000 1.241 113 Y HN 0.487 nan 8.280 nan 0.000 0.468 114 K N 0.210 120.696 120.400 0.142 0.000 2.057 114 K HA -0.110 4.211 4.320 0.001 0.000 0.207 114 K C -0.500 176.142 176.600 0.069 0.000 1.049 114 K CA 1.759 58.090 56.287 0.073 0.000 0.931 114 K CB 0.157 32.688 32.500 0.052 0.000 0.714 114 K HN 0.703 nan 8.250 nan 0.000 0.440 115 D N -2.678 117.768 120.400 0.078 0.000 2.636 115 D HA 0.062 4.702 4.640 0.001 0.000 0.275 115 D C 0.097 176.406 176.300 0.016 0.000 1.130 115 D CA -0.197 53.827 54.000 0.038 0.000 1.031 115 D CB 1.540 42.350 40.800 0.018 0.000 1.451 115 D HN 0.056 nan 8.370 nan 0.000 0.505 116 T N -3.238 111.309 114.554 -0.012 0.000 3.163 116 T HA -0.058 4.293 4.350 0.001 0.000 0.260 116 T C 1.375 176.022 174.700 -0.088 0.000 1.156 116 T CA 1.094 63.165 62.100 -0.048 0.000 1.072 116 T CB -0.662 68.188 68.868 -0.030 0.000 0.937 116 T HN 0.446 nan 8.240 nan 0.000 0.528 117 T N -0.414 114.096 114.554 -0.072 0.000 2.985 117 T HA 0.067 4.417 4.350 0.001 0.000 0.266 117 T C 1.308 175.924 174.700 -0.140 0.000 1.076 117 T CA 0.310 62.364 62.100 -0.078 0.000 1.135 117 T CB -0.451 68.396 68.868 -0.034 0.000 0.890 117 T HN 0.285 nan 8.240 nan 0.000 0.480 118 M N -0.724 118.739 119.600 -0.228 0.000 2.751 118 M HA -0.179 4.301 4.480 0.001 0.000 0.199 118 M C 0.546 176.769 176.300 -0.128 0.000 0.550 118 M CA 0.739 55.733 55.300 -0.510 0.000 0.640 118 M CB -2.062 30.158 32.600 -0.634 0.000 2.351 118 M HN 0.325 nan 8.290 nan 0.000 0.613 119 K N 0.640 121.051 120.400 0.018 0.000 2.242 119 K HA 0.221 4.541 4.320 0.001 0.000 0.200 119 K C 0.495 177.166 176.600 0.118 0.000 1.050 119 K CA 0.920 57.243 56.287 0.060 0.000 0.981 119 K CB 0.520 33.033 32.500 0.022 0.000 0.795 119 K HN 0.495 nan 8.250 nan 0.000 0.477 120 E N 0.426 120.725 120.200 0.165 0.000 2.224 120 E HA 0.228 4.578 4.350 0.001 0.000 0.265 120 E C -1.272 175.383 176.600 0.092 0.000 0.878 120 E CA -0.621 55.842 56.400 0.106 0.000 0.759 120 E CB 2.533 32.264 29.700 0.052 0.000 1.164 120 E HN -0.230 nan 8.360 nan 0.000 0.414 121 V N 2.780 122.666 119.914 -0.047 0.000 2.461 121 V HA 0.069 4.189 4.120 0.001 0.000 0.275 121 V C 1.293 177.290 176.094 -0.161 0.000 1.047 121 V CA 0.212 62.365 62.300 -0.246 0.000 0.955 121 V CB 1.094 32.736 31.823 -0.302 0.000 0.988 121 V HN 0.893 nan 8.190 nan 0.000 0.471 122 T N 1.003 115.457 114.554 -0.167 0.000 2.990 122 T HA 0.411 4.761 4.350 0.001 0.000 0.250 122 T C 0.231 174.858 174.700 -0.122 0.000 1.041 122 T CA 0.086 62.122 62.100 -0.107 0.000 1.010 122 T CB 0.390 69.218 68.868 -0.066 0.000 1.003 122 T HN 0.432 nan 8.240 nan 0.000 0.499 123 M N 0.321 119.820 119.600 -0.169 0.000 2.490 123 M HA 0.462 4.942 4.480 0.001 0.000 0.286 123 M C -2.310 173.877 176.300 -0.188 0.000 1.185 123 M CA -0.556 54.653 55.300 -0.152 0.000 0.912 123 M CB 2.464 34.990 32.600 -0.124 0.000 1.744 123 M HN -0.064 nan 8.290 nan 0.000 0.494 124 K N 0.953 121.247 120.400 -0.177 0.000 2.469 124 K HA 0.855 5.175 4.320 0.001 0.000 0.254 124 K C -0.944 175.612 176.600 -0.074 0.000 0.939 124 K CA -0.898 55.267 56.287 -0.203 0.000 0.812 124 K CB 2.612 34.810 32.500 -0.504 0.000 1.301 124 K HN 0.803 nan 8.250 nan 0.000 0.433 125 G N 2.092 110.910 108.800 0.030 0.000 2.334 125 G HA2 0.266 4.226 3.960 0.001 0.000 0.290 125 G HA3 0.266 4.226 3.960 0.001 0.000 0.290 125 G C -1.769 173.388 174.900 0.429 0.000 1.310 125 G CA -0.537 44.693 45.100 0.216 0.000 1.308 125 G HN 0.652 nan 8.290 nan 0.000 0.612 126 H N 1.272 120.460 119.070 0.197 0.000 2.595 126 H HA 0.637 5.194 4.556 0.001 0.000 0.313 126 H C 0.349 175.364 175.328 -0.521 0.000 1.023 126 H CA -0.609 55.375 56.048 -0.106 0.000 1.218 126 H CB 2.059 31.763 29.762 -0.096 0.000 1.403 126 H HN 0.718 nan 8.280 nan 0.000 0.477 127 A N 3.023 125.444 122.820 -0.666 0.000 2.304 127 A HA 0.393 4.713 4.320 0.001 0.000 0.301 127 A C -0.823 176.216 177.584 -0.908 0.000 1.132 127 A CA -0.643 50.818 52.037 -0.959 0.000 0.819 127 A CB 0.229 18.425 19.000 -1.339 0.000 1.094 127 A HN 0.800 nan 8.150 nan 0.000 0.492 128 H N 0.323 119.051 119.070 -0.570 0.000 2.646 128 H HA 0.627 5.184 4.556 0.001 0.000 0.328 128 H C -0.199 174.980 175.328 -0.247 0.000 0.998 128 H CA 0.029 55.806 56.048 -0.451 0.000 1.225 128 H CB 1.715 31.025 29.762 -0.753 0.000 1.457 128 H HN 0.608 nan 8.280 nan 0.000 0.505 129 S N 2.037 117.710 115.700 -0.044 0.000 2.599 129 S HA 0.830 5.301 4.470 0.001 0.000 0.287 129 S C -1.147 173.483 174.600 0.050 0.000 1.105 129 S CA -0.637 57.574 58.200 0.017 0.000 0.899 129 S CB 1.099 64.308 63.200 0.015 0.000 1.100 129 S HN 0.739 nan 8.310 nan 0.000 0.482 130 A N 3.348 126.206 122.820 0.063 0.000 2.328 130 A HA 0.533 4.853 4.320 0.001 0.000 0.318 130 A C -0.407 177.204 177.584 0.045 0.000 1.347 130 A CA -0.690 51.377 52.037 0.050 0.000 0.842 130 A CB 0.002 19.035 19.000 0.056 0.000 1.148 130 A HN 0.826 nan 8.150 nan 0.000 0.499 131 N N 1.978 120.679 118.700 0.002 0.000 2.438 131 N HA 0.403 5.143 4.740 0.001 0.000 0.282 131 N C -1.198 174.184 175.510 -0.213 0.000 1.037 131 N CA -0.325 52.703 53.050 -0.037 0.000 0.942 131 N CB 1.759 40.223 38.487 -0.038 0.000 1.136 131 N HN 0.669 nan 8.380 nan 0.000 0.481 132 L N 3.729 124.820 121.223 -0.221 0.000 2.287 132 L HA 0.367 4.708 4.340 0.001 0.000 0.287 132 L C -0.847 175.724 176.870 -0.498 0.000 1.022 132 L CA -0.576 53.934 54.840 -0.550 0.000 0.814 132 L CB 0.480 42.182 42.059 -0.596 0.000 1.217 132 L HN 0.574 nan 8.230 nan 0.000 0.420 133 H N 4.495 123.109 119.070 -0.760 0.000 2.495 133 H HA 0.325 4.881 4.556 0.001 0.000 0.348 133 H C -1.245 173.496 175.328 -0.979 0.000 1.113 133 H CA -0.890 54.669 56.048 -0.814 0.000 1.195 133 H CB 1.629 31.039 29.762 -0.587 0.000 1.521 133 H HN 0.528 nan 8.280 nan 0.000 0.509 134 W N 3.092 123.957 121.300 -0.724 0.000 2.469 134 W HA 0.230 4.890 4.660 0.001 0.000 0.320 134 W C -1.090 174.990 176.519 -0.731 0.000 1.086 134 W CA -0.552 56.472 57.345 -0.535 0.000 1.211 134 W CB 1.000 30.233 29.460 -0.379 0.000 1.298 134 W HN 0.557 nan 8.180 nan 0.000 0.525 135 Y N 1.532 121.930 120.300 0.163 0.000 2.425 135 Y HA 0.380 4.930 4.550 0.001 0.000 0.344 135 Y C 0.145 176.263 175.900 0.364 0.000 0.969 135 Y CA -0.996 57.230 58.100 0.210 0.000 1.052 135 Y CB 2.086 40.660 38.460 0.190 0.000 1.215 135 Y HN 0.119 nan 8.280 nan 0.000 0.451 136 K N 2.213 122.898 120.400 0.474 0.000 2.397 136 K HA 0.330 4.650 4.320 0.001 0.000 0.253 136 K C -0.991 175.674 176.600 0.109 0.000 0.932 136 K CA -1.105 55.356 56.287 0.289 0.000 0.795 136 K CB 2.064 34.623 32.500 0.099 0.000 1.159 136 K HN 0.511 nan 8.250 nan 0.000 0.424 137 K N 4.863 125.073 120.400 -0.316 0.000 2.273 137 K HA 0.274 4.594 4.320 0.001 0.000 0.287 137 K C -0.832 175.559 176.600 -0.348 0.000 1.089 137 K CA -0.196 55.644 56.287 -0.745 0.000 0.909 137 K CB 0.232 31.938 32.500 -1.325 0.000 1.123 137 K HN 0.495 nan 8.250 nan 0.000 0.473 138 I N 4.397 124.834 120.570 -0.221 0.000 2.355 138 I HA 0.092 4.263 4.170 0.001 0.000 0.288 138 I C -0.386 175.656 176.117 -0.125 0.000 0.999 138 I CA -0.581 60.641 61.300 -0.130 0.000 1.163 138 I CB 1.534 39.498 38.000 -0.060 0.000 1.316 138 I HN 0.704 nan 8.210 nan 0.000 0.454 139 D N 5.470 125.799 120.400 -0.118 0.000 2.723 139 D HA -0.184 4.457 4.640 0.001 0.000 0.236 139 D C 1.103 177.332 176.300 -0.118 0.000 1.138 139 D CA 1.527 55.469 54.000 -0.097 0.000 0.676 139 D CB -0.884 39.880 40.800 -0.060 0.000 1.069 139 D HN 1.160 nan 8.370 nan 0.000 0.430 140 G N -2.103 106.588 108.800 -0.181 0.000 2.162 140 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 140 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 140 G C 0.270 175.032 174.900 -0.230 0.000 0.976 140 G CA 0.377 45.356 45.100 -0.202 0.000 0.655 140 G HN 0.666 nan 8.290 nan 0.000 0.533 141 V N -0.297 119.477 119.914 -0.234 0.000 2.588 141 V HA 0.612 4.732 4.120 0.001 0.000 0.304 141 V C 0.009 175.997 176.094 -0.177 0.000 1.042 141 V CA -1.140 61.067 62.300 -0.154 0.000 0.877 141 V CB 1.475 33.274 31.823 -0.039 0.000 0.996 141 V HN 0.305 nan 8.190 nan 0.000 0.425 142 W N 4.577 125.876 121.300 -0.001 0.000 2.303 142 W HA 0.437 5.098 4.660 0.001 0.000 0.318 142 W C 0.514 177.093 176.519 0.100 0.000 1.362 142 W CA -0.166 57.196 57.345 0.028 0.000 1.234 142 W CB 0.658 30.088 29.460 -0.050 0.000 1.248 142 W HN 0.286 nan 8.180 nan 0.000 0.546 143 K N 3.645 124.282 120.400 0.394 0.000 2.328 143 K HA 0.349 4.669 4.320 0.001 0.000 0.246 143 K C -1.121 175.732 176.600 0.422 0.000 0.955 143 K CA -1.388 55.103 56.287 0.340 0.000 0.817 143 K CB 1.968 34.583 32.500 0.192 0.000 1.208 143 K HN 0.329 nan 8.250 nan 0.000 0.432 144 F N 1.524 121.603 119.950 0.215 0.000 2.471 144 F HA 0.194 4.722 4.527 0.001 0.000 0.365 144 F C 0.657 176.398 175.800 -0.098 0.000 1.095 144 F CA 0.088 58.103 58.000 0.025 0.000 1.174 144 F CB 0.633 39.618 39.000 -0.025 0.000 1.105 144 F HN 0.653 nan 8.300 nan 0.000 0.535 145 A N 4.484 126.952 122.820 -0.586 0.000 2.390 145 A HA 0.677 4.998 4.320 0.001 0.000 0.232 145 A C 0.704 177.952 177.584 -0.559 0.000 1.233 145 A CA 0.423 52.209 52.037 -0.418 0.000 0.907 145 A CB -0.658 18.229 19.000 -0.188 0.000 0.967 145 A HN 1.309 nan 8.150 nan 0.000 0.512 146 G N -1.028 107.155 108.800 -1.029 0.000 2.361 146 G HA2 0.531 4.491 3.960 0.001 0.000 0.305 146 G HA3 0.531 4.491 3.960 0.001 0.000 0.305 146 G C -1.511 173.066 174.900 -0.537 0.000 1.367 146 G CA -0.178 44.560 45.100 -0.602 0.000 0.951 146 G HN 1.379 nan 8.290 nan 0.000 0.615 147 L N -2.800 118.377 121.223 -0.077 0.000 2.671 147 L HA 0.981 5.321 4.340 0.001 0.000 0.259 147 L C -0.691 176.292 176.870 0.188 0.000 1.021 147 L CA -1.175 53.640 54.840 -0.041 0.000 0.871 147 L CB 2.296 44.312 42.059 -0.072 0.000 1.472 147 L HN 0.822 nan 8.230 nan 0.000 0.410 148 K N 1.661 122.111 120.400 0.084 0.000 2.723 148 K HA 0.540 4.860 4.320 0.001 0.000 0.229 148 K C -2.839 173.861 176.600 0.167 0.000 1.022 148 K CA -1.349 55.042 56.287 0.172 0.000 1.045 148 K CB 1.792 34.335 32.500 0.071 0.000 1.227 148 K HN 0.632 nan 8.250 nan 0.000 0.516 149 P HA 0.183 nan 4.420 nan 0.000 0.277 149 P C -1.116 176.296 177.300 0.186 0.000 1.240 149 P CA -0.224 63.007 63.100 0.217 0.000 0.798 149 P CB 1.156 33.003 31.700 0.245 0.000 0.979 150 D N 2.159 122.645 120.400 0.144 0.000 2.378 150 D HA 0.289 4.930 4.640 0.001 0.000 0.265 150 D C -0.557 175.819 176.300 0.126 0.000 1.229 150 D CA -0.405 53.681 54.000 0.142 0.000 0.914 150 D CB -0.354 40.519 40.800 0.122 0.000 1.140 150 D HN 0.165 nan 8.370 nan 0.000 0.516 151 I N 3.927 124.579 120.570 0.137 0.000 2.347 151 I HA 0.165 4.335 4.170 0.001 0.000 0.294 151 I C 1.497 177.710 176.117 0.159 0.000 1.090 151 I CA -0.358 61.003 61.300 0.102 0.000 1.314 151 I CB 0.871 38.934 38.000 0.106 0.000 1.423 151 I HN 0.182 nan 8.210 nan 0.000 0.503 152 R N 6.400 126.998 120.500 0.162 0.000 2.073 152 R HA 0.030 4.371 4.340 0.001 0.000 0.229 152 R C -0.300 176.248 176.300 0.413 0.000 1.120 152 R CA 1.295 57.559 56.100 0.273 0.000 0.967 152 R CB 0.157 30.660 30.300 0.339 0.000 0.862 152 R HN 0.783 nan 8.270 nan 0.000 0.436 153 W N -2.663 118.717 121.300 0.132 0.000 3.057 153 W HA 0.618 5.279 4.660 0.001 0.000 0.328 153 W C -1.026 175.630 176.519 0.229 0.000 1.232 153 W CA -1.130 56.303 57.345 0.147 0.000 1.187 153 W CB 0.243 29.746 29.460 0.071 0.000 1.417 153 W HN 0.021 nan 8.180 nan 0.000 0.569 154 G N 0.472 109.473 108.800 0.335 0.000 2.533 154 G HA2 0.526 4.486 3.960 0.001 0.000 0.304 154 G HA3 0.526 4.486 3.960 0.001 0.000 0.304 154 G C -1.861 173.198 174.900 0.265 0.000 1.263 154 G CA -0.748 44.425 45.100 0.122 0.000 0.964 154 G HN 0.557 nan 8.290 nan 0.000 0.479 155 E N 0.169 120.431 120.200 0.104 0.000 2.191 155 E HA 0.612 4.962 4.350 0.001 0.000 0.274 155 E C -0.195 176.355 176.600 -0.084 0.000 0.948 155 E CA -0.416 55.983 56.400 -0.001 0.000 0.802 155 E CB 0.945 30.614 29.700 -0.052 0.000 1.137 155 E HN 0.358 nan 8.360 nan 0.000 0.397 156 F N 1.123 121.094 119.950 0.035 0.000 2.183 156 F HA -0.322 4.206 4.527 0.001 0.000 0.318 156 F C 0.258 176.069 175.800 0.018 0.000 0.915 156 F CA 0.933 58.912 58.000 -0.035 0.000 0.912 156 F CB -0.851 38.033 39.000 -0.192 0.000 4.135 156 F HN 0.580 nan 8.300 nan 0.000 0.137 157 D N 0.555 121.089 120.400 0.224 0.000 2.863 157 D HA 0.231 4.871 4.640 0.001 0.000 0.323 157 D C 0.845 177.204 176.300 0.098 0.000 1.286 157 D CA -0.174 53.901 54.000 0.125 0.000 0.921 157 D CB -0.295 40.539 40.800 0.058 0.000 1.024 157 D HN 0.288 nan 8.370 nan 0.000 0.505 158 F N 1.672 121.641 119.950 0.031 0.000 2.171 158 F HA -0.150 4.377 4.527 0.001 0.000 0.300 158 F C 1.614 177.428 175.800 0.023 0.000 1.090 158 F CA 1.276 59.271 58.000 -0.008 0.000 1.293 158 F CB 0.240 39.255 39.000 0.024 0.000 1.013 158 F HN 0.015 nan 8.300 nan 0.000 0.486 159 D N 0.161 120.498 120.400 -0.105 0.000 2.311 159 D HA -0.146 4.494 4.640 0.001 0.000 0.212 159 D C 1.693 177.896 176.300 -0.161 0.000 0.972 159 D CA 0.822 54.739 54.000 -0.138 0.000 0.887 159 D CB -0.001 40.818 40.800 0.031 0.000 0.915 159 D HN 0.475 nan 8.370 nan 0.000 0.497 160 R N -0.202 120.200 120.500 -0.163 0.000 2.334 160 R HA 0.129 4.470 4.340 0.001 0.000 0.212 160 R C 1.927 178.105 176.300 -0.203 0.000 0.897 160 R CA -0.310 55.710 56.100 -0.133 0.000 1.056 160 R CB 0.472 30.725 30.300 -0.077 0.000 1.046 160 R HN 0.132 nan 8.270 nan 0.000 0.513 161 I N 0.859 121.215 120.570 -0.357 0.000 2.179 161 I HA -0.194 3.976 4.170 0.001 0.000 0.242 161 I C 1.002 176.759 176.117 -0.600 0.000 1.088 161 I CA 1.647 62.623 61.300 -0.541 0.000 1.357 161 I CB -0.446 37.067 38.000 -0.812 0.000 1.051 161 I HN -0.014 nan 8.210 nan 0.000 0.409 162 F N 0.795 120.646 119.950 -0.165 0.000 2.983 162 F HA 0.219 4.747 4.527 0.001 0.000 0.307 162 F C 1.809 177.607 175.800 -0.003 0.000 1.218 162 F CA -0.419 57.568 58.000 -0.022 0.000 1.323 162 F CB -0.512 38.539 39.000 0.086 0.000 0.989 162 F HN 0.088 nan 8.300 nan 0.000 0.509 163 E N 0.690 120.922 120.200 0.054 0.000 2.070 163 E HA -0.239 4.111 4.350 0.001 0.000 0.197 163 E C 1.140 177.770 176.600 0.050 0.000 1.004 163 E CA 2.107 58.520 56.400 0.021 0.000 0.805 163 E CB 0.224 29.913 29.700 -0.019 0.000 0.744 163 E HN 0.359 nan 8.360 nan 0.000 0.451 164 D N -1.141 119.304 120.400 0.075 0.000 2.183 164 D HA -0.035 4.605 4.640 0.001 0.000 0.205 164 D C 1.832 178.207 176.300 0.125 0.000 0.962 164 D CA 1.053 55.097 54.000 0.073 0.000 0.849 164 D CB -0.534 40.299 40.800 0.055 0.000 0.978 164 D HN 0.325 nan 8.370 nan 0.000 0.488 165 G N 0.982 109.926 108.800 0.240 0.000 2.432 165 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 165 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 165 G C 1.685 176.793 174.900 0.346 0.000 1.135 165 G CA 0.534 45.859 45.100 0.376 0.000 0.767 165 G HN 0.211 nan 8.290 nan 0.000 0.550 166 R N 0.464 121.095 120.500 0.219 0.000 2.081 166 R HA -0.038 4.302 4.340 0.001 0.000 0.235 166 R C 2.395 178.721 176.300 0.043 0.000 1.131 166 R CA 1.677 57.822 56.100 0.075 0.000 0.960 166 R CB -0.245 29.997 30.300 -0.097 0.000 0.856 166 R HN 0.457 nan 8.270 nan 0.000 0.436 167 E N -0.822 119.394 120.200 0.026 0.000 2.047 167 E HA -0.139 4.212 4.350 0.001 0.000 0.191 167 E C 1.919 178.501 176.600 -0.029 0.000 0.987 167 E CA 1.837 58.232 56.400 -0.009 0.000 0.799 167 E CB -0.018 29.672 29.700 -0.017 0.000 0.752 167 E HN 0.362 nan 8.360 nan 0.000 0.449 168 T N 0.617 115.129 114.554 -0.070 0.000 2.643 168 T HA -0.122 4.228 4.350 0.001 0.000 0.264 168 T C 1.512 176.029 174.700 -0.305 0.000 1.045 168 T CA 1.281 63.224 62.100 -0.262 0.000 1.155 168 T CB -0.339 68.242 68.868 -0.478 0.000 0.863 168 T HN 0.086 nan 8.240 nan 0.000 0.420 169 F N 0.822 120.834 119.950 0.103 0.000 2.615 169 F HA 0.289 4.817 4.527 0.001 0.000 0.297 169 F C 2.456 178.414 175.800 0.263 0.000 1.124 169 F CA 0.249 58.363 58.000 0.190 0.000 1.451 169 F CB -0.392 38.716 39.000 0.179 0.000 1.103 169 F HN 0.227 nan 8.300 nan 0.000 0.569 170 G N -1.541 107.427 108.800 0.280 0.000 2.838 170 G HA2 -0.011 3.950 3.960 0.001 0.000 0.210 170 G HA3 -0.011 3.950 3.960 0.001 0.000 0.210 170 G C 0.016 174.965 174.900 0.082 0.000 1.153 170 G CA 0.070 45.285 45.100 0.192 0.000 0.778 170 G HN 0.220 nan 8.290 nan 0.000 0.539 171 D N 0.155 120.585 120.400 0.051 0.000 2.716 171 D HA -0.100 4.540 4.640 0.001 0.000 0.239 171 D C 0.420 176.714 176.300 -0.009 0.000 1.125 171 D CA 0.943 54.947 54.000 0.006 0.000 0.681 171 D CB -0.469 40.332 40.800 0.002 0.000 1.070 171 D HN 0.299 nan 8.370 nan 0.000 0.432 172 K N 0.000 120.391 120.400 -0.014 0.000 2.780 172 K HA 0.000 4.320 4.320 0.001 0.000 0.191 172 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 172 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543