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 2jd6_1_U DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 L N 3.143 124.344 121.223 -0.037 0.000 2.287 2 L HA 0.672 5.014 4.340 0.002 0.000 0.287 2 L C 0.530 177.388 176.870 -0.019 0.000 1.022 2 L CA -0.888 53.937 54.840 -0.025 0.000 0.814 2 L CB 1.920 43.947 42.059 -0.054 0.000 1.217 2 L HN 0.452 nan 8.230 nan 0.000 0.420 3 S N 1.232 116.929 115.700 -0.005 0.000 2.569 3 S HA -0.065 4.406 4.470 0.002 0.000 0.274 3 S C 1.051 175.643 174.600 -0.012 0.000 1.353 3 S CA -0.027 58.169 58.200 -0.006 0.000 1.023 3 S CB 0.984 64.184 63.200 -0.000 0.000 0.876 3 S HN 0.810 nan 8.310 nan 0.000 0.540 4 E N 1.227 121.418 120.200 -0.014 0.000 2.118 4 E HA -0.245 4.106 4.350 0.002 0.000 0.195 4 E C 2.251 178.842 176.600 -0.014 0.000 0.992 4 E CA 1.325 57.715 56.400 -0.017 0.000 0.804 4 E CB -0.101 29.590 29.700 -0.015 0.000 0.741 4 E HN 0.788 nan 8.360 nan 0.000 0.458 5 R N -0.351 120.144 120.500 -0.008 0.000 2.062 5 R HA -0.140 4.202 4.340 0.002 0.000 0.229 5 R C 2.375 178.675 176.300 -0.001 0.000 1.128 5 R CA 1.540 57.637 56.100 -0.006 0.000 0.960 5 R CB -0.247 30.050 30.300 -0.004 0.000 0.855 5 R HN 0.201 nan 8.270 nan 0.000 0.432 6 M N 0.928 120.533 119.600 0.008 0.000 2.082 6 M HA -0.151 4.330 4.480 0.002 0.000 0.258 6 M C 1.954 178.270 176.300 0.027 0.000 1.069 6 M CA 1.520 56.836 55.300 0.026 0.000 1.102 6 M CB -0.633 31.990 32.600 0.038 0.000 1.336 6 M HN 0.325 nan 8.290 nan 0.000 0.404 7 L N 0.033 121.258 121.223 0.002 0.000 2.046 7 L HA -0.201 4.140 4.340 0.002 0.000 0.208 7 L C 2.303 179.162 176.870 -0.019 0.000 1.077 7 L CA 2.014 56.844 54.840 -0.018 0.000 0.747 7 L CB -0.826 41.204 42.059 -0.049 0.000 0.896 7 L HN 0.376 nan 8.230 nan 0.000 0.432 8 K N -0.704 119.684 120.400 -0.019 0.000 2.148 8 K HA -0.113 4.209 4.320 0.002 0.000 0.204 8 K C 1.931 178.516 176.600 -0.025 0.000 1.050 8 K CA 1.102 57.375 56.287 -0.024 0.000 0.942 8 K CB -0.123 32.365 32.500 -0.021 0.000 0.724 8 K HN 0.508 nan 8.250 nan 0.000 0.446 9 A N 1.041 123.853 122.820 -0.014 0.000 1.929 9 A HA -0.067 4.254 4.320 0.002 0.000 0.216 9 A C 2.052 179.617 177.584 -0.033 0.000 1.176 9 A CA 0.896 52.919 52.037 -0.023 0.000 0.628 9 A CB -0.363 18.634 19.000 -0.004 0.000 0.816 9 A HN 0.243 nan 8.150 nan 0.000 0.444 10 L N -0.245 120.991 121.223 0.023 0.000 2.056 10 L HA -0.162 4.179 4.340 0.002 0.000 0.207 10 L C 2.338 179.184 176.870 -0.040 0.000 1.078 10 L CA 1.064 55.951 54.840 0.078 0.000 0.749 10 L CB -0.586 41.604 42.059 0.219 0.000 0.901 10 L HN 0.362 nan 8.230 nan 0.000 0.433 11 N N 0.004 118.684 118.700 -0.034 0.000 2.166 11 N HA -0.186 4.555 4.740 0.002 0.000 0.186 11 N C 1.413 176.875 175.510 -0.080 0.000 1.019 11 N CA 1.434 54.456 53.050 -0.047 0.000 0.856 11 N CB -0.242 38.221 38.487 -0.039 0.000 0.993 11 N HN 0.319 nan 8.380 nan 0.000 0.426 12 D N 0.747 121.094 120.400 -0.089 0.000 2.097 12 D HA -0.153 4.488 4.640 0.002 0.000 0.195 12 D C 1.974 178.184 176.300 -0.150 0.000 0.989 12 D CA 0.993 54.940 54.000 -0.089 0.000 0.827 12 D CB -0.286 40.468 40.800 -0.076 0.000 0.966 12 D HN 0.174 nan 8.370 nan 0.000 0.456 13 Q N 0.620 120.253 119.800 -0.277 0.000 2.124 13 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 13 Q C 2.176 177.848 176.000 -0.547 0.000 0.977 13 Q CA 0.829 56.344 55.803 -0.481 0.000 0.850 13 Q CB -0.556 27.714 28.738 -0.779 0.000 0.901 13 Q HN 0.374 nan 8.270 nan 0.000 0.429 14 L N 0.385 121.317 121.223 -0.484 0.000 2.012 14 L HA -0.225 4.116 4.340 0.002 0.000 0.210 14 L C 2.261 179.105 176.870 -0.043 0.000 1.073 14 L CA 1.965 56.687 54.840 -0.197 0.000 0.748 14 L CB -0.529 41.531 42.059 0.001 0.000 0.891 14 L HN 0.436 nan 8.230 nan 0.000 0.431 15 N N 0.181 118.861 118.700 -0.032 0.000 2.188 15 N HA -0.227 4.515 4.740 0.002 0.000 0.184 15 N C 1.921 177.486 175.510 0.092 0.000 1.018 15 N CA 1.220 54.292 53.050 0.037 0.000 0.858 15 N CB -0.039 38.464 38.487 0.026 0.000 0.989 15 N HN 0.404 nan 8.380 nan 0.000 0.426 16 R N 0.486 121.014 120.500 0.047 0.000 2.081 16 R HA -0.061 4.280 4.340 0.002 0.000 0.235 16 R C 1.951 178.383 176.300 0.220 0.000 1.131 16 R CA 1.066 57.255 56.100 0.148 0.000 0.960 16 R CB -0.117 30.209 30.300 0.043 0.000 0.856 16 R HN 0.309 nan 8.270 nan 0.000 0.436 17 E N 0.905 121.177 120.200 0.120 0.000 2.085 17 E HA -0.185 4.166 4.350 0.002 0.000 0.194 17 E C 2.149 178.880 176.600 0.218 0.000 0.994 17 E CA 1.117 57.645 56.400 0.213 0.000 0.801 17 E CB -0.211 29.625 29.700 0.227 0.000 0.743 17 E HN 0.347 nan 8.360 nan 0.000 0.453 18 L N -0.198 121.129 121.223 0.173 0.000 2.093 18 L HA -0.166 4.175 4.340 0.002 0.000 0.208 18 L C 2.549 179.514 176.870 0.158 0.000 1.085 18 L CA 0.945 55.868 54.840 0.138 0.000 0.755 18 L CB -0.479 41.636 42.059 0.095 0.000 0.904 18 L HN 0.104 nan 8.230 nan 0.000 0.435 19 Y N 0.432 120.804 120.300 0.120 0.000 2.207 19 Y HA -0.289 4.262 4.550 0.002 0.000 0.287 19 Y C 2.688 178.645 175.900 0.096 0.000 1.156 19 Y CA 1.697 59.882 58.100 0.143 0.000 1.182 19 Y CB -0.160 38.386 38.460 0.144 0.000 0.979 19 Y HN 0.087 nan 8.280 nan 0.000 0.521 20 S N 0.369 116.113 115.700 0.074 0.000 2.356 20 S HA -0.212 4.260 4.470 0.002 0.000 0.223 20 S C 2.332 176.817 174.600 -0.192 0.000 1.032 20 S CA 1.092 59.217 58.200 -0.125 0.000 1.005 20 S CB -0.952 62.434 63.200 0.310 0.000 0.867 20 S HN 0.656 nan 8.310 nan 0.000 0.449 21 A N 0.714 123.572 122.820 0.063 0.000 1.903 21 A HA -0.210 4.112 4.320 0.002 0.000 0.219 21 A C 2.022 179.672 177.584 0.109 0.000 1.191 21 A CA 1.945 54.055 52.037 0.121 0.000 0.638 21 A CB -1.012 18.047 19.000 0.099 0.000 0.823 21 A HN 0.547 nan 8.150 nan 0.000 0.451 22 Y N -0.516 119.689 120.300 -0.157 0.000 2.200 22 Y HA -0.073 4.478 4.550 0.003 0.000 0.290 22 Y C 2.113 177.868 175.900 -0.241 0.000 1.137 22 Y CA 1.156 59.183 58.100 -0.122 0.000 1.163 22 Y CB -0.559 37.820 38.460 -0.136 0.000 0.988 22 Y HN 0.269 nan 8.280 nan 0.000 0.518 23 L N -0.580 120.280 121.223 -0.605 0.000 1.989 23 L HA -0.281 4.060 4.340 0.002 0.000 0.211 23 L C 2.020 178.668 176.870 -0.370 0.000 1.071 23 L CA 2.025 56.475 54.840 -0.651 0.000 0.749 23 L CB -1.313 40.148 42.059 -0.996 0.000 0.890 23 L HN 0.209 nan 8.230 nan 0.000 0.431 24 Y N -1.418 118.825 120.300 -0.095 0.000 2.274 24 Y HA -0.233 4.318 4.550 0.002 0.000 0.290 24 Y C 2.407 178.393 175.900 0.143 0.000 1.145 24 Y CA 1.336 59.445 58.100 0.015 0.000 1.203 24 Y CB -1.132 37.353 38.460 0.042 0.000 0.984 24 Y HN 0.256 nan 8.280 nan 0.000 0.533 25 F N 0.090 120.074 119.950 0.057 0.000 2.186 25 F HA -0.143 4.385 4.527 0.002 0.000 0.299 25 F C 2.370 178.168 175.800 -0.003 0.000 1.090 25 F CA 0.755 58.782 58.000 0.046 0.000 1.307 25 F CB -0.072 38.957 39.000 0.048 0.000 1.019 25 F HN 0.039 nan 8.300 nan 0.000 0.489 26 A N 0.635 123.391 122.820 -0.106 0.000 1.902 26 A HA -0.236 4.085 4.320 0.002 0.000 0.217 26 A C 2.164 179.780 177.584 0.053 0.000 1.181 26 A CA 1.878 53.831 52.037 -0.139 0.000 0.623 26 A CB -0.760 18.180 19.000 -0.100 0.000 0.818 26 A HN 0.502 nan 8.150 nan 0.000 0.443 27 M N -0.646 118.981 119.600 0.045 0.000 2.175 27 M HA -0.123 4.358 4.480 0.002 0.000 0.264 27 M C 2.541 178.955 176.300 0.191 0.000 1.063 27 M CA 1.230 56.499 55.300 -0.051 0.000 1.119 27 M CB -0.438 32.041 32.600 -0.202 0.000 1.377 27 M HN 0.496 nan 8.290 nan 0.000 0.415 28 A N 0.738 123.716 122.820 0.264 0.000 1.873 28 A HA -0.179 4.142 4.320 0.002 0.000 0.218 28 A C 2.388 180.076 177.584 0.174 0.000 1.193 28 A CA 2.270 54.499 52.037 0.319 0.000 0.629 28 A CB -1.182 18.024 19.000 0.342 0.000 0.826 28 A HN 0.507 nan 8.150 nan 0.000 0.447 29 A N -1.519 121.291 122.820 -0.017 0.000 1.948 29 A HA -0.178 4.143 4.320 0.002 0.000 0.220 29 A C 2.155 179.762 177.584 0.038 0.000 1.177 29 A CA 1.962 53.962 52.037 -0.062 0.000 0.636 29 A CB -0.868 18.011 19.000 -0.202 0.000 0.815 29 A HN 0.906 nan 8.150 nan 0.000 0.449 30 Y N -0.566 119.695 120.300 -0.064 0.000 2.145 30 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 30 Y C 1.857 177.674 175.900 -0.139 0.000 1.145 30 Y CA 1.856 59.887 58.100 -0.115 0.000 1.148 30 Y CB -0.577 37.806 38.460 -0.129 0.000 0.981 30 Y HN 0.238 nan 8.280 nan 0.000 0.507 31 F N 0.801 120.683 119.950 -0.113 0.000 2.234 31 F HA -0.081 4.447 4.527 0.001 0.000 0.299 31 F C 2.430 178.159 175.800 -0.118 0.000 1.087 31 F CA 1.648 59.519 58.000 -0.215 0.000 1.340 31 F CB -0.832 38.183 39.000 0.025 0.000 1.031 31 F HN 0.116 nan 8.300 nan 0.000 0.500 32 E N 0.506 120.781 120.200 0.124 0.000 2.085 32 E HA -0.261 4.091 4.350 0.002 0.000 0.194 32 E C 1.769 178.379 176.600 0.016 0.000 0.994 32 E CA 1.671 58.120 56.400 0.082 0.000 0.801 32 E CB -0.276 29.466 29.700 0.071 0.000 0.743 32 E HN 0.373 nan 8.360 nan 0.000 0.453 33 D N -1.132 119.246 120.400 -0.036 0.000 2.219 33 D HA -0.128 4.513 4.640 0.002 0.000 0.205 33 D C 1.331 177.588 176.300 -0.071 0.000 0.970 33 D CA 0.493 54.465 54.000 -0.048 0.000 0.851 33 D CB 0.021 40.789 40.800 -0.052 0.000 0.943 33 D HN 0.168 nan 8.370 nan 0.000 0.488 34 L N -0.263 120.880 121.223 -0.133 0.000 2.599 34 L HA 0.320 4.662 4.340 0.002 0.000 0.230 34 L C 1.746 178.597 176.870 -0.033 0.000 1.141 34 L CA 1.074 55.834 54.840 -0.134 0.000 0.877 34 L CB -0.473 41.413 42.059 -0.287 0.000 1.009 34 L HN 0.319 nan 8.230 nan 0.000 0.447 35 G N -0.307 108.493 108.800 0.001 0.000 2.155 35 G HA2 -0.300 3.661 3.960 0.002 0.000 0.257 35 G HA3 -0.300 3.661 3.960 0.002 0.000 0.257 35 G C 0.449 175.383 174.900 0.056 0.000 0.983 35 G CA 0.439 45.559 45.100 0.034 0.000 0.676 35 G HN 0.318 nan 8.290 nan 0.000 0.528 36 L N 0.963 122.238 121.223 0.086 0.000 2.449 36 L HA 0.333 4.675 4.340 0.002 0.000 0.255 36 L C 1.605 178.572 176.870 0.162 0.000 1.167 36 L CA -0.494 54.427 54.840 0.135 0.000 1.090 36 L CB 0.315 42.474 42.059 0.167 0.000 1.385 36 L HN 0.247 nan 8.230 nan 0.000 0.411 37 E N 1.538 121.792 120.200 0.089 0.000 2.160 37 E HA -0.174 4.177 4.350 0.002 0.000 0.195 37 E C 2.033 178.676 176.600 0.071 0.000 0.991 37 E CA 1.213 57.663 56.400 0.082 0.000 0.810 37 E CB 0.130 29.854 29.700 0.039 0.000 0.742 37 E HN 0.847 nan 8.360 nan 0.000 0.466 38 G N 0.778 109.584 108.800 0.011 0.000 2.402 38 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 38 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 38 G C 1.279 176.130 174.900 -0.081 0.000 1.162 38 G CA 0.315 45.371 45.100 -0.073 0.000 0.777 38 G HN 0.123 nan 8.290 nan 0.000 0.539 39 F N 1.753 121.610 119.950 -0.155 0.000 2.102 39 F HA 0.021 4.548 4.527 0.001 0.000 0.298 39 F C 3.111 178.916 175.800 0.008 0.000 1.105 39 F CA 1.116 58.937 58.000 -0.298 0.000 1.239 39 F CB -0.337 38.090 39.000 -0.954 0.000 0.991 39 F HN 0.232 nan 8.300 nan 0.000 0.474 40 A N 0.285 123.298 122.820 0.321 0.000 1.892 40 A HA -0.246 4.075 4.320 0.002 0.000 0.218 40 A C 2.076 179.829 177.584 0.282 0.000 1.188 40 A CA 2.218 54.465 52.037 0.350 0.000 0.631 40 A CB -0.846 18.315 19.000 0.267 0.000 0.822 40 A HN 0.374 nan 8.150 nan 0.000 0.447 41 N N -1.777 117.044 118.700 0.201 0.000 2.216 41 N HA -0.153 4.588 4.740 0.002 0.000 0.183 41 N C 1.385 176.985 175.510 0.151 0.000 1.017 41 N CA 1.214 54.352 53.050 0.147 0.000 0.861 41 N CB -0.550 37.987 38.487 0.084 0.000 0.986 41 N HN 0.758 nan 8.380 nan 0.000 0.428 42 W N 1.386 122.684 121.300 -0.003 0.000 2.321 42 W HA -0.105 4.558 4.660 0.005 0.000 0.306 42 W C 2.039 178.572 176.519 0.023 0.000 1.217 42 W CA 1.283 58.615 57.345 -0.022 0.000 1.257 42 W CB 0.010 29.425 29.460 -0.075 0.000 1.145 42 W HN -0.028 nan 8.180 nan 0.000 0.509 43 M N 0.132 119.991 119.600 0.432 0.000 2.200 43 M HA -0.114 4.367 4.480 0.002 0.000 0.265 43 M C 1.791 178.202 176.300 0.185 0.000 1.066 43 M CA 1.606 57.118 55.300 0.353 0.000 1.127 43 M CB -1.224 31.668 32.600 0.486 0.000 1.379 43 M HN 0.020 nan 8.290 nan 0.000 0.420 44 K N 0.202 120.717 120.400 0.190 0.000 2.097 44 K HA -0.060 4.261 4.320 0.002 0.000 0.206 44 K C 2.040 178.631 176.600 -0.015 0.000 1.049 44 K CA 1.479 57.849 56.287 0.137 0.000 0.933 44 K CB -0.242 32.347 32.500 0.148 0.000 0.717 44 K HN 0.274 nan 8.250 nan 0.000 0.442 45 A N 0.964 123.718 122.820 -0.110 0.000 1.968 45 A HA -0.183 4.139 4.320 0.002 0.000 0.217 45 A C 2.140 179.553 177.584 -0.285 0.000 1.169 45 A CA 1.216 53.127 52.037 -0.210 0.000 0.638 45 A CB -0.311 18.517 19.000 -0.286 0.000 0.812 45 A HN 0.160 nan 8.150 nan 0.000 0.446 46 Q N 0.090 119.656 119.800 -0.389 0.000 2.079 46 Q HA -0.026 4.316 4.340 0.002 0.000 0.200 46 Q C 2.123 178.047 176.000 -0.126 0.000 0.974 46 Q CA 2.042 57.590 55.803 -0.426 0.000 0.840 46 Q CB -0.706 27.627 28.738 -0.674 0.000 0.898 46 Q HN 0.547 nan 8.270 nan 0.000 0.430 47 A N 0.575 123.411 122.820 0.026 0.000 1.873 47 A HA -0.279 4.042 4.320 0.002 0.000 0.218 47 A C 1.997 179.578 177.584 -0.005 0.000 1.193 47 A CA 1.953 54.053 52.037 0.106 0.000 0.629 47 A CB -0.762 18.294 19.000 0.093 0.000 0.826 47 A HN 0.560 nan 8.150 nan 0.000 0.447 48 E N -0.917 119.241 120.200 -0.070 0.000 2.058 48 E HA -0.244 4.107 4.350 0.002 0.000 0.194 48 E C 2.117 178.655 176.600 -0.103 0.000 0.997 48 E CA 1.252 57.599 56.400 -0.088 0.000 0.801 48 E CB -0.209 29.433 29.700 -0.096 0.000 0.746 48 E HN 0.817 nan 8.360 nan 0.000 0.450 49 E N 0.722 120.833 120.200 -0.147 0.000 2.097 49 E HA -0.252 4.099 4.350 0.002 0.000 0.196 49 E C 1.879 178.259 176.600 -0.368 0.000 1.000 49 E CA 1.154 57.424 56.400 -0.218 0.000 0.804 49 E CB 0.167 29.734 29.700 -0.222 0.000 0.740 49 E HN 0.160 nan 8.360 nan 0.000 0.454 50 E N 0.378 120.454 120.200 -0.206 0.000 2.106 50 E HA -0.160 4.191 4.350 0.002 0.000 0.192 50 E C 2.267 178.879 176.600 0.020 0.000 0.984 50 E CA 0.738 57.082 56.400 -0.094 0.000 0.806 50 E CB -0.246 29.552 29.700 0.163 0.000 0.750 50 E HN 0.457 nan 8.360 nan 0.000 0.458 51 I N 1.074 121.650 120.570 0.010 0.000 2.208 51 I HA -0.232 3.940 4.170 0.002 0.000 0.245 51 I C 2.497 178.651 176.117 0.061 0.000 1.097 51 I CA 1.437 62.758 61.300 0.035 0.000 1.363 51 I CB -0.572 37.422 38.000 -0.011 0.000 1.051 51 I HN 0.131 nan 8.210 nan 0.000 0.413 52 G N -0.270 108.538 108.800 0.013 0.000 2.469 52 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 52 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 52 G C 1.371 176.418 174.900 0.245 0.000 1.150 52 G CA 1.077 46.215 45.100 0.064 0.000 0.763 52 G HN 0.494 nan 8.290 nan 0.000 0.561 53 H N 0.475 119.722 119.070 0.295 0.000 2.326 53 H HA 0.081 4.639 4.556 0.002 0.000 0.301 53 H C 3.038 178.697 175.328 0.551 0.000 1.081 53 H CA 0.488 56.853 56.048 0.527 0.000 1.334 53 H CB 0.022 30.180 29.762 0.660 0.000 1.385 53 H HN 0.424 nan 8.280 nan 0.000 0.504 54 A N 1.473 124.584 122.820 0.485 0.000 1.884 54 A HA -0.215 4.107 4.320 0.002 0.000 0.219 54 A C 2.382 180.197 177.584 0.384 0.000 1.197 54 A CA 1.734 53.999 52.037 0.381 0.000 0.637 54 A CB -1.005 18.128 19.000 0.222 0.000 0.827 54 A HN 0.302 nan 8.150 nan 0.000 0.450 55 L N -1.349 120.024 121.223 0.250 0.000 2.083 55 L HA -0.198 4.143 4.340 0.002 0.000 0.209 55 L C 2.811 179.856 176.870 0.291 0.000 1.083 55 L CA 1.484 56.429 54.840 0.175 0.000 0.752 55 L CB -0.496 41.581 42.059 0.029 0.000 0.899 55 L HN 0.352 nan 8.230 nan 0.000 0.433 56 R N -0.767 119.927 120.500 0.324 0.000 2.127 56 R HA -0.161 4.180 4.340 0.002 0.000 0.238 56 R C 2.255 178.803 176.300 0.414 0.000 1.134 56 R CA 1.530 57.821 56.100 0.318 0.000 0.975 56 R CB -0.334 30.122 30.300 0.260 0.000 0.865 56 R HN 0.236 nan 8.270 nan 0.000 0.447 57 F N -0.998 119.238 119.950 0.476 0.000 2.128 57 F HA -0.177 4.352 4.527 0.002 0.000 0.295 57 F C 2.277 178.208 175.800 0.219 0.000 1.100 57 F CA 1.143 59.344 58.000 0.336 0.000 1.260 57 F CB -0.651 38.491 39.000 0.238 0.000 1.009 57 F HN -0.013 nan 8.300 nan 0.000 0.476 58 Y N 1.734 122.217 120.300 0.305 0.000 2.053 58 Y HA -0.340 4.212 4.550 0.002 0.000 0.277 58 Y C 2.291 178.311 175.900 0.200 0.000 1.159 58 Y CA 2.038 60.265 58.100 0.212 0.000 1.125 58 Y CB -0.909 37.690 38.460 0.232 0.000 0.969 58 Y HN -0.027 nan 8.280 nan 0.000 0.492 59 N N -0.649 118.361 118.700 0.517 0.000 2.104 59 N HA -0.257 4.484 4.740 0.002 0.000 0.190 59 N C 1.786 177.356 175.510 0.098 0.000 1.024 59 N CA 1.829 55.070 53.050 0.317 0.000 0.853 59 N CB -1.134 37.495 38.487 0.237 0.000 1.008 59 N HN 0.587 nan 8.380 nan 0.000 0.424 60 Y N 1.467 121.688 120.300 -0.131 0.000 2.163 60 Y HA -0.037 4.515 4.550 0.003 0.000 0.288 60 Y C 2.254 177.962 175.900 -0.321 0.000 1.136 60 Y CA 1.140 59.009 58.100 -0.385 0.000 1.147 60 Y CB -0.455 37.335 38.460 -1.117 0.000 0.987 60 Y HN -0.057 nan 8.280 nan 0.000 0.509 61 I N -0.883 119.487 120.570 -0.334 0.000 2.163 61 I HA -0.397 3.774 4.170 0.002 0.000 0.243 61 I C 1.889 177.685 176.117 -0.535 0.000 1.085 61 I CA 1.722 62.752 61.300 -0.449 0.000 1.347 61 I CB -0.556 37.191 38.000 -0.421 0.000 1.044 61 I HN 0.202 nan 8.210 nan 0.000 0.408 62 Y N 0.639 120.770 120.300 -0.282 0.000 2.242 62 Y HA -0.249 4.302 4.550 0.002 0.000 0.291 62 Y C 2.310 178.071 175.900 -0.231 0.000 1.137 62 Y CA 1.218 59.172 58.100 -0.244 0.000 1.181 62 Y CB -0.674 37.648 38.460 -0.231 0.000 0.989 62 Y HN 0.187 nan 8.280 nan 0.000 0.527 63 D N -0.368 119.945 120.400 -0.145 0.000 2.221 63 D HA -0.121 4.520 4.640 0.002 0.000 0.204 63 D C 1.419 177.553 176.300 -0.276 0.000 0.982 63 D CA 1.016 54.901 54.000 -0.191 0.000 0.857 63 D CB -0.032 40.636 40.800 -0.221 0.000 0.934 63 D HN 0.169 nan 8.370 nan 0.000 0.475 64 R N 0.302 120.548 120.500 -0.424 0.000 2.515 64 R HA 0.118 4.460 4.340 0.002 0.000 0.294 64 R C 0.266 176.428 176.300 -0.230 0.000 1.021 64 R CA -0.299 55.582 56.100 -0.366 0.000 1.081 64 R CB -0.603 29.379 30.300 -0.529 0.000 1.263 64 R HN 0.022 nan 8.270 nan 0.000 0.557 65 N N -0.486 118.111 118.700 -0.171 0.000 2.850 65 N HA -0.143 4.598 4.740 0.002 0.000 0.249 65 N C 0.032 175.467 175.510 -0.125 0.000 1.060 65 N CA 1.090 54.081 53.050 -0.097 0.000 0.825 65 N CB -0.853 37.588 38.487 -0.076 0.000 1.132 65 N HN 0.464 nan 8.380 nan 0.000 0.564 66 G N -0.221 108.440 108.800 -0.232 0.000 2.522 66 G HA2 0.581 4.543 3.960 0.002 0.000 0.304 66 G HA3 0.581 4.543 3.960 0.002 0.000 0.304 66 G C -0.455 174.209 174.900 -0.394 0.000 1.210 66 G CA -0.474 44.462 45.100 -0.273 0.000 0.960 66 G HN 0.366 nan 8.290 nan 0.000 0.497 67 R N -0.315 119.986 120.500 -0.331 0.000 2.437 67 R HA 0.488 4.829 4.340 0.002 0.000 0.310 67 R C -0.639 175.444 176.300 -0.361 0.000 0.955 67 R CA -0.513 55.400 56.100 -0.310 0.000 0.851 67 R CB 1.288 31.531 30.300 -0.095 0.000 1.161 67 R HN 0.286 nan 8.270 nan 0.000 0.446 68 V N 3.983 123.620 119.914 -0.461 0.000 2.715 68 V HA 0.205 4.326 4.120 0.002 0.000 0.299 68 V C 0.166 176.228 176.094 -0.054 0.000 1.054 68 V CA 0.137 62.294 62.300 -0.238 0.000 1.077 68 V CB 1.206 32.930 31.823 -0.166 0.000 0.972 68 V HN 0.793 nan 8.190 nan 0.000 0.484 69 E N 4.169 124.354 120.200 -0.025 0.000 2.241 69 E HA 0.473 4.824 4.350 0.002 0.000 0.263 69 E C -1.447 175.169 176.600 0.027 0.000 0.882 69 E CA -0.662 55.744 56.400 0.009 0.000 0.769 69 E CB 1.418 31.114 29.700 -0.007 0.000 1.185 69 E HN 0.585 nan 8.360 nan 0.000 0.415 70 L N 3.804 125.055 121.223 0.047 0.000 2.312 70 L HA 0.438 4.779 4.340 0.002 0.000 0.281 70 L C 0.022 176.910 176.870 0.029 0.000 1.070 70 L CA -0.589 54.280 54.840 0.049 0.000 0.805 70 L CB 0.863 42.961 42.059 0.064 0.000 1.174 70 L HN 0.494 nan 8.230 nan 0.000 0.434 71 D N 0.356 120.771 120.400 0.025 0.000 2.467 71 D HA 0.268 4.909 4.640 0.002 0.000 0.245 71 D C -0.433 175.878 176.300 0.018 0.000 1.038 71 D CA -0.562 53.448 54.000 0.017 0.000 1.038 71 D CB 1.382 42.189 40.800 0.012 0.000 1.278 71 D HN 0.540 nan 8.370 nan 0.000 0.564 72 E N -0.267 119.942 120.200 0.014 0.000 2.418 72 E HA 0.236 4.588 4.350 0.002 0.000 0.261 72 E C -0.464 176.155 176.600 0.033 0.000 1.070 72 E CA 0.020 56.430 56.400 0.016 0.000 0.931 72 E CB 0.504 30.214 29.700 0.016 0.000 0.954 72 E HN 0.285 nan 8.360 nan 0.000 0.439 73 I N 3.266 123.858 120.570 0.036 0.000 2.330 73 I HA 0.261 4.432 4.170 0.002 0.000 0.286 73 I C -2.025 174.202 176.117 0.183 0.000 1.025 73 I CA -2.502 58.860 61.300 0.102 0.000 1.197 73 I CB 1.029 39.017 38.000 -0.020 0.000 1.358 73 I HN 0.476 nan 8.210 nan 0.000 0.467 74 P HA -0.027 nan 4.420 nan 0.000 0.268 74 P C -0.292 177.212 177.300 0.340 0.000 1.208 74 P CA -0.426 62.777 63.100 0.171 0.000 0.777 74 P CB 0.568 32.270 31.700 0.004 0.000 0.875 75 K N 3.784 124.322 120.400 0.231 0.000 2.437 75 K HA 0.012 4.333 4.320 0.002 0.000 0.277 75 K C -1.730 174.988 176.600 0.196 0.000 1.073 75 K CA -0.828 55.586 56.287 0.212 0.000 1.105 75 K CB -0.345 32.211 32.500 0.093 0.000 0.881 75 K HN 0.367 nan 8.250 nan 0.000 0.475 76 P HA 0.213 nan 4.420 nan 0.000 0.274 76 P C -2.634 174.621 177.300 -0.075 0.000 1.246 76 P CA -1.384 61.755 63.100 0.065 0.000 0.795 76 P CB -0.063 31.512 31.700 -0.208 0.000 1.006 77 P HA 0.106 nan 4.420 nan 0.000 0.269 77 P C 0.854 177.869 177.300 -0.475 0.000 1.209 77 P CA 0.003 62.868 63.100 -0.392 0.000 0.776 77 P CB 0.632 31.925 31.700 -0.678 0.000 0.876 78 K N 1.048 121.165 120.400 -0.472 0.000 2.137 78 K HA 0.006 4.327 4.320 0.002 0.000 0.202 78 K C 0.456 176.812 176.600 -0.406 0.000 1.052 78 K CA 0.992 57.077 56.287 -0.336 0.000 0.961 78 K CB 0.418 32.786 32.500 -0.220 0.000 0.741 78 K HN 0.517 nan 8.250 nan 0.000 0.452 79 E N -0.956 118.765 120.200 -0.799 0.000 2.390 79 E HA 0.213 4.565 4.350 0.002 0.000 0.277 79 E C -1.664 174.322 176.600 -1.023 0.000 0.939 79 E CA -0.876 55.172 56.400 -0.587 0.000 0.769 79 E CB 1.410 30.927 29.700 -0.305 0.000 1.251 79 E HN 0.045 nan 8.360 nan 0.000 0.450 80 W N 1.107 121.966 121.300 -0.734 0.000 3.029 80 W HA 0.257 4.918 4.660 0.002 0.000 0.339 80 W C 0.598 176.934 176.519 -0.306 0.000 1.198 80 W CA -0.376 56.631 57.345 -0.563 0.000 1.148 80 W CB 1.595 30.598 29.460 -0.761 0.000 1.451 80 W HN 0.710 nan 8.180 nan 0.000 0.564 81 E N 0.669 120.914 120.200 0.076 0.000 2.285 81 E HA -0.053 4.299 4.350 0.002 0.000 0.194 81 E C 0.617 177.316 176.600 0.165 0.000 0.997 81 E CA 0.934 57.390 56.400 0.094 0.000 0.845 81 E CB 0.455 30.196 29.700 0.068 0.000 0.782 81 E HN 0.295 nan 8.360 nan 0.000 0.491 82 S N -1.886 113.940 115.700 0.212 0.000 2.578 82 S HA 0.178 4.649 4.470 0.002 0.000 0.272 82 S C -2.679 172.093 174.600 0.288 0.000 1.145 82 S CA -1.260 57.086 58.200 0.244 0.000 0.835 82 S CB 1.610 64.897 63.200 0.146 0.000 1.104 82 S HN -0.332 nan 8.310 nan 0.000 0.458 83 P HA -0.146 nan 4.420 nan 0.000 0.217 83 P C 1.783 179.270 177.300 0.312 0.000 1.158 83 P CA 1.252 64.584 63.100 0.387 0.000 0.887 83 P CB -0.052 31.708 31.700 0.101 0.000 0.792 84 L N -0.409 120.921 121.223 0.178 0.000 2.012 84 L HA -0.197 4.145 4.340 0.002 0.000 0.210 84 L C 2.004 178.983 176.870 0.182 0.000 1.073 84 L CA 2.185 57.120 54.840 0.157 0.000 0.748 84 L CB -1.149 40.969 42.059 0.098 0.000 0.891 84 L HN -0.241 nan 8.230 nan 0.000 0.431 85 K N -0.073 120.418 120.400 0.152 0.000 2.097 85 K HA 0.009 4.330 4.320 0.002 0.000 0.206 85 K C 2.123 178.753 176.600 0.049 0.000 1.049 85 K CA 1.334 57.706 56.287 0.141 0.000 0.933 85 K CB -0.692 31.905 32.500 0.161 0.000 0.717 85 K HN 0.508 nan 8.250 nan 0.000 0.442 86 A N -0.089 122.665 122.820 -0.110 0.000 1.902 86 A HA -0.146 4.175 4.320 0.002 0.000 0.217 86 A C 2.023 179.434 177.584 -0.288 0.000 1.181 86 A CA 1.362 53.017 52.037 -0.636 0.000 0.623 86 A CB -0.809 17.807 19.000 -0.641 0.000 0.818 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 F N 0.143 120.080 119.950 -0.022 0.000 2.234 87 F HA -0.103 4.426 4.527 0.004 0.000 0.299 87 F C 2.440 178.293 175.800 0.089 0.000 1.087 87 F CA 1.636 59.661 58.000 0.043 0.000 1.340 87 F CB -0.091 38.929 39.000 0.034 0.000 1.031 87 F HN 0.324 nan 8.300 nan 0.000 0.500 88 E N -0.021 120.310 120.200 0.218 0.000 2.072 88 E HA -0.184 4.168 4.350 0.002 0.000 0.191 88 E C 2.415 179.147 176.600 0.220 0.000 0.985 88 E CA 0.914 57.454 56.400 0.233 0.000 0.801 88 E CB -0.298 29.518 29.700 0.192 0.000 0.750 88 E HN 0.379 nan 8.360 nan 0.000 0.452 89 A N 1.620 124.520 122.820 0.132 0.000 1.902 89 A HA -0.158 4.163 4.320 0.002 0.000 0.217 89 A C 2.405 180.085 177.584 0.160 0.000 1.181 89 A CA 1.743 53.871 52.037 0.151 0.000 0.623 89 A CB -0.699 18.409 19.000 0.181 0.000 0.818 89 A HN 0.298 nan 8.150 nan 0.000 0.443 90 A N -1.433 121.439 122.820 0.086 0.000 1.883 90 A HA -0.160 4.162 4.320 0.002 0.000 0.217 90 A C 2.180 179.984 177.584 0.367 0.000 1.186 90 A CA 1.806 53.973 52.037 0.217 0.000 0.624 90 A CB -0.908 18.096 19.000 0.006 0.000 0.822 90 A HN 0.698 nan 8.150 nan 0.000 0.444 91 Y N 0.485 120.896 120.300 0.186 0.000 2.224 91 Y HA -0.164 4.388 4.550 0.004 0.000 0.289 91 Y C 2.319 178.338 175.900 0.198 0.000 1.146 91 Y CA 1.907 60.125 58.100 0.197 0.000 1.182 91 Y CB -0.357 38.207 38.460 0.174 0.000 0.983 91 Y HN 0.516 nan 8.280 nan 0.000 0.524 92 E N -1.406 118.906 120.200 0.187 0.000 2.110 92 E HA -0.305 4.047 4.350 0.002 0.000 0.193 92 E C 1.963 178.649 176.600 0.143 0.000 0.988 92 E CA 1.353 57.810 56.400 0.095 0.000 0.804 92 E CB -0.271 29.512 29.700 0.138 0.000 0.745 92 E HN 0.640 nan 8.360 nan 0.000 0.458 93 H N 0.571 119.733 119.070 0.153 0.000 2.357 93 H HA -0.055 4.502 4.556 0.002 0.000 0.301 93 H C 1.927 177.425 175.328 0.283 0.000 1.082 93 H CA 1.724 57.905 56.048 0.222 0.000 1.342 93 H CB 0.277 30.155 29.762 0.194 0.000 1.389 93 H HN 0.091 nan 8.280 nan 0.000 0.511 94 E N 0.734 121.081 120.200 0.244 0.000 2.106 94 E HA -0.142 4.209 4.350 0.002 0.000 0.192 94 E C 2.118 178.717 176.600 -0.002 0.000 0.984 94 E CA 0.865 57.357 56.400 0.153 0.000 0.806 94 E CB -0.069 29.767 29.700 0.226 0.000 0.750 94 E HN 0.516 nan 8.360 nan 0.000 0.458 95 K N 0.236 120.597 120.400 -0.066 0.000 2.063 95 K HA -0.151 4.170 4.320 0.002 0.000 0.208 95 K C 2.023 178.599 176.600 -0.041 0.000 1.048 95 K CA 1.307 57.541 56.287 -0.089 0.000 0.928 95 K CB -0.324 32.091 32.500 -0.142 0.000 0.713 95 K HN 0.055 nan 8.250 nan 0.000 0.442 96 F N 1.743 121.594 119.950 -0.164 0.000 2.102 96 F HA -0.197 4.331 4.527 0.002 0.000 0.298 96 F C 1.785 177.454 175.800 -0.219 0.000 1.105 96 F CA 1.219 59.112 58.000 -0.180 0.000 1.239 96 F CB -0.119 38.755 39.000 -0.210 0.000 0.991 96 F HN -0.132 nan 8.300 nan 0.000 0.474 97 I N 0.276 120.618 120.570 -0.379 0.000 2.163 97 I HA -0.303 3.868 4.170 0.002 0.000 0.243 97 I C 2.522 178.399 176.117 -0.401 0.000 1.085 97 I CA 1.664 62.723 61.300 -0.402 0.000 1.347 97 I CB -1.746 36.182 38.000 -0.120 0.000 1.044 97 I HN 0.178 nan 8.210 nan 0.000 0.408 98 S N 0.435 115.928 115.700 -0.344 0.000 2.374 98 S HA -0.244 4.228 4.470 0.002 0.000 0.227 98 S C 2.025 176.101 174.600 -0.873 0.000 1.037 98 S CA 1.465 59.319 58.200 -0.576 0.000 1.024 98 S CB -0.277 62.670 63.200 -0.422 0.000 0.861 98 S HN 0.390 nan 8.310 nan 0.000 0.456 99 K N 1.067 121.170 120.400 -0.495 0.000 2.032 99 K HA -0.091 4.231 4.320 0.002 0.000 0.209 99 K C 2.339 178.746 176.600 -0.322 0.000 1.048 99 K CA 1.511 57.626 56.287 -0.287 0.000 0.927 99 K CB -0.275 32.136 32.500 -0.149 0.000 0.712 99 K HN 0.223 nan 8.250 nan 0.000 0.441 100 S N 1.023 116.447 115.700 -0.460 0.000 2.374 100 S HA -0.155 4.317 4.470 0.002 0.000 0.227 100 S C 1.853 176.291 174.600 -0.270 0.000 1.037 100 S CA 1.215 59.180 58.200 -0.391 0.000 1.024 100 S CB -0.177 62.716 63.200 -0.512 0.000 0.861 100 S HN 0.255 nan 8.310 nan 0.000 0.456 101 I N 0.451 120.827 120.570 -0.324 0.000 2.233 101 I HA -0.101 4.070 4.170 0.002 0.000 0.243 101 I C 2.049 178.109 176.117 -0.094 0.000 1.093 101 I CA 1.292 62.462 61.300 -0.217 0.000 1.380 101 I CB -1.511 36.343 38.000 -0.244 0.000 1.067 101 I HN 0.274 nan 8.210 nan 0.000 0.413 102 Y N 1.585 121.849 120.300 -0.061 0.000 2.151 102 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 102 Y C 2.654 178.527 175.900 -0.046 0.000 1.166 102 Y CA 1.007 59.080 58.100 -0.046 0.000 1.163 102 Y CB -1.231 37.200 38.460 -0.048 0.000 0.974 102 Y HN 0.309 nan 8.280 nan 0.000 0.511 103 E N -0.191 120.053 120.200 0.073 0.000 2.077 103 E HA -0.173 4.179 4.350 0.002 0.000 0.193 103 E C 2.280 178.889 176.600 0.014 0.000 0.989 103 E CA 0.895 57.309 56.400 0.024 0.000 0.800 103 E CB -0.366 29.318 29.700 -0.027 0.000 0.746 103 E HN 0.379 nan 8.360 nan 0.000 0.452 104 L N 0.176 121.400 121.223 0.001 0.000 2.093 104 L HA -0.134 4.207 4.340 0.002 0.000 0.208 104 L C 2.372 179.267 176.870 0.042 0.000 1.085 104 L CA 0.882 55.733 54.840 0.018 0.000 0.755 104 L CB -0.210 41.862 42.059 0.023 0.000 0.904 104 L HN 0.154 nan 8.230 nan 0.000 0.435 105 A N -0.386 122.467 122.820 0.054 0.000 1.933 105 A HA -0.165 4.156 4.320 0.002 0.000 0.218 105 A C 2.422 180.025 177.584 0.032 0.000 1.175 105 A CA 1.579 53.649 52.037 0.055 0.000 0.628 105 A CB -0.637 18.414 19.000 0.084 0.000 0.814 105 A HN 0.481 nan 8.150 nan 0.000 0.444 106 A N -0.337 122.503 122.820 0.033 0.000 1.873 106 A HA -0.025 4.296 4.320 0.002 0.000 0.215 106 A C 2.111 179.694 177.584 -0.001 0.000 1.186 106 A CA 1.673 53.717 52.037 0.012 0.000 0.616 106 A CB -0.687 18.322 19.000 0.015 0.000 0.823 106 A HN 0.766 nan 8.150 nan 0.000 0.442 107 L N -0.132 121.095 121.223 0.006 0.000 2.079 107 L HA -0.132 4.210 4.340 0.002 0.000 0.210 107 L C 2.555 179.422 176.870 -0.005 0.000 1.081 107 L CA 2.267 57.107 54.840 0.001 0.000 0.752 107 L CB -0.696 41.367 42.059 0.007 0.000 0.896 107 L HN 0.349 nan 8.230 nan 0.000 0.433 108 A N -0.899 121.922 122.820 0.001 0.000 1.897 108 A HA -0.185 4.136 4.320 0.002 0.000 0.215 108 A C 2.174 179.716 177.584 -0.070 0.000 1.181 108 A CA 1.548 53.578 52.037 -0.012 0.000 0.620 108 A CB -0.599 18.410 19.000 0.016 0.000 0.821 108 A HN 0.573 nan 8.150 nan 0.000 0.443 109 E N -0.514 119.644 120.200 -0.069 0.000 2.077 109 E HA -0.221 4.130 4.350 0.002 0.000 0.193 109 E C 2.028 178.569 176.600 -0.097 0.000 0.989 109 E CA 1.267 57.602 56.400 -0.109 0.000 0.800 109 E CB -0.120 29.539 29.700 -0.068 0.000 0.746 109 E HN 0.792 nan 8.360 nan 0.000 0.452 110 E N 0.958 121.124 120.200 -0.056 0.000 2.058 110 E HA -0.223 4.129 4.350 0.002 0.000 0.194 110 E C 1.216 177.788 176.600 -0.048 0.000 0.997 110 E CA 1.133 57.508 56.400 -0.042 0.000 0.801 110 E CB 0.112 29.798 29.700 -0.024 0.000 0.746 110 E HN 0.280 nan 8.360 nan 0.000 0.450 111 E N 0.136 120.306 120.200 -0.050 0.000 2.476 111 E HA -0.019 4.333 4.350 0.002 0.000 0.191 111 E C -0.150 176.409 176.600 -0.069 0.000 1.064 111 E CA 0.030 56.405 56.400 -0.042 0.000 0.866 111 E CB 0.148 29.835 29.700 -0.021 0.000 0.952 111 E HN 0.191 nan 8.360 nan 0.000 0.492 112 K N 1.288 121.605 120.400 -0.138 0.000 3.020 112 K HA -0.177 4.144 4.320 0.002 0.000 0.266 112 K C -0.163 176.273 176.600 -0.274 0.000 1.067 112 K CA 0.724 56.852 56.287 -0.266 0.000 0.780 112 K CB -1.016 31.411 32.500 -0.122 0.000 1.220 112 K HN 0.115 nan 8.250 nan 0.000 0.483 113 D N 0.326 120.626 120.400 -0.166 0.000 2.498 113 D HA 0.048 4.689 4.640 0.002 0.000 0.229 113 D C 0.689 176.976 176.300 -0.023 0.000 1.188 113 D CA 0.032 54.011 54.000 -0.037 0.000 1.028 113 D CB -0.097 40.716 40.800 0.022 0.000 1.087 113 D HN 0.188 nan 8.370 nan 0.000 0.510 114 Y N 1.052 121.392 120.300 0.067 0.000 2.165 114 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 114 Y C 2.689 178.645 175.900 0.094 0.000 1.155 114 Y CA 1.055 59.196 58.100 0.069 0.000 1.164 114 Y CB -0.122 38.371 38.460 0.055 0.000 0.978 114 Y HN 0.279 nan 8.280 nan 0.000 0.513 115 S N -0.586 115.279 115.700 0.274 0.000 2.359 115 S HA -0.225 4.247 4.470 0.002 0.000 0.222 115 S C 2.104 176.864 174.600 0.265 0.000 1.038 115 S CA 1.995 60.353 58.200 0.263 0.000 1.051 115 S CB -0.725 62.631 63.200 0.260 0.000 0.944 115 S HN 0.482 nan 8.310 nan 0.000 0.433 116 T N 1.678 116.384 114.554 0.254 0.000 2.708 116 T HA -0.083 4.268 4.350 0.002 0.000 0.266 116 T C 1.949 176.719 174.700 0.117 0.000 1.037 116 T CA 1.444 63.638 62.100 0.157 0.000 1.146 116 T CB -0.285 68.700 68.868 0.194 0.000 0.865 116 T HN 0.169 nan 8.240 nan 0.000 0.435 117 R N 2.011 122.572 120.500 0.102 0.000 2.119 117 R HA -0.043 4.298 4.340 0.002 0.000 0.246 117 R C 2.290 178.641 176.300 0.086 0.000 1.146 117 R CA 2.036 58.180 56.100 0.073 0.000 0.962 117 R CB -1.097 29.221 30.300 0.031 0.000 0.863 117 R HN 0.378 nan 8.270 nan 0.000 0.442 118 A N -0.549 122.346 122.820 0.125 0.000 1.930 118 A HA -0.092 4.230 4.320 0.002 0.000 0.217 118 A C 2.135 179.777 177.584 0.098 0.000 1.175 118 A CA 1.235 53.344 52.037 0.119 0.000 0.627 118 A CB -0.843 18.246 19.000 0.149 0.000 0.815 118 A HN 0.526 nan 8.150 nan 0.000 0.443 119 F N 0.639 120.524 119.950 -0.108 0.000 2.202 119 F HA -0.100 4.429 4.527 0.003 0.000 0.301 119 F C 1.527 177.284 175.800 -0.072 0.000 1.082 119 F CA 1.559 59.419 58.000 -0.233 0.000 1.313 119 F CB -0.220 38.288 39.000 -0.819 0.000 1.024 119 F HN 0.121 nan 8.300 nan 0.000 0.495 120 L N 0.010 121.080 121.223 -0.256 0.000 2.492 120 L HA -0.038 4.304 4.340 0.002 0.000 0.223 120 L C 2.295 179.146 176.870 -0.033 0.000 1.132 120 L CA 0.239 54.948 54.840 -0.219 0.000 0.850 120 L CB -0.676 41.348 42.059 -0.058 0.000 0.966 120 L HN 0.025 nan 8.230 nan 0.000 0.454 121 E N -0.060 120.134 120.200 -0.009 0.000 2.097 121 E HA -0.292 4.059 4.350 0.002 0.000 0.196 121 E C 1.775 178.367 176.600 -0.013 0.000 1.000 121 E CA 1.512 57.919 56.400 0.012 0.000 0.804 121 E CB -0.269 29.446 29.700 0.026 0.000 0.740 121 E HN 0.593 nan 8.360 nan 0.000 0.454 122 W N 0.134 121.290 121.300 -0.240 0.000 2.358 122 W HA -0.196 4.466 4.660 0.003 0.000 0.303 122 W C 1.974 178.232 176.519 -0.435 0.000 1.208 122 W CA 1.431 58.562 57.345 -0.358 0.000 1.274 122 W CB -0.506 28.651 29.460 -0.505 0.000 1.138 122 W HN -0.013 nan 8.180 nan 0.000 0.515 123 F N 0.009 119.930 119.950 -0.048 0.000 2.234 123 F HA -0.133 4.395 4.527 0.002 0.000 0.299 123 F C 2.168 177.835 175.800 -0.221 0.000 1.087 123 F CA 1.341 59.247 58.000 -0.157 0.000 1.340 123 F CB -0.817 38.123 39.000 -0.100 0.000 1.031 123 F HN -0.163 nan 8.300 nan 0.000 0.500 124 I N -0.037 120.533 120.570 0.000 0.000 2.163 124 I HA -0.312 3.860 4.170 0.002 0.000 0.240 124 I C 2.169 178.233 176.117 -0.089 0.000 1.081 124 I CA 1.158 62.461 61.300 0.005 0.000 1.353 124 I CB -0.484 37.558 38.000 0.070 0.000 1.054 124 I HN 0.086 nan 8.210 nan 0.000 0.407 125 N N 0.555 119.143 118.700 -0.187 0.000 2.149 125 N HA -0.250 4.491 4.740 0.002 0.000 0.188 125 N C 1.799 177.107 175.510 -0.336 0.000 1.019 125 N CA 1.447 54.349 53.050 -0.246 0.000 0.857 125 N CB -0.333 37.984 38.487 -0.285 0.000 0.997 125 N HN 0.385 nan 8.380 nan 0.000 0.426 126 E N 0.989 120.856 120.200 -0.554 0.000 2.106 126 E HA -0.109 4.243 4.350 0.002 0.000 0.192 126 E C 1.695 178.141 176.600 -0.258 0.000 0.984 126 E CA 1.027 57.074 56.400 -0.588 0.000 0.806 126 E CB -0.043 29.006 29.700 -1.086 0.000 0.750 126 E HN 0.126 nan 8.360 nan 0.000 0.458 127 Q N 0.036 119.737 119.800 -0.165 0.000 2.124 127 Q HA -0.082 4.259 4.340 0.002 0.000 0.202 127 Q C 2.320 178.313 176.000 -0.010 0.000 0.977 127 Q CA 1.227 56.999 55.803 -0.051 0.000 0.850 127 Q CB -0.409 28.292 28.738 -0.061 0.000 0.901 127 Q HN 0.297 nan 8.270 nan 0.000 0.429 128 V N 1.497 121.394 119.914 -0.028 0.000 2.282 128 V HA -0.284 3.837 4.120 0.002 0.000 0.249 128 V C 2.088 178.190 176.094 0.013 0.000 1.057 128 V CA 2.180 64.484 62.300 0.007 0.000 1.032 128 V CB -0.534 31.282 31.823 -0.011 0.000 0.645 128 V HN 0.438 nan 8.190 nan 0.000 0.447 129 E N -0.538 119.644 120.200 -0.031 0.000 2.072 129 E HA -0.181 4.171 4.350 0.002 0.000 0.191 129 E C 2.283 178.916 176.600 0.055 0.000 0.985 129 E CA 0.992 57.390 56.400 -0.004 0.000 0.801 129 E CB -0.186 29.486 29.700 -0.046 0.000 0.750 129 E HN 0.594 nan 8.360 nan 0.000 0.452 130 E N 1.283 121.520 120.200 0.061 0.000 2.058 130 E HA -0.216 4.135 4.350 0.002 0.000 0.194 130 E C 1.996 178.711 176.600 0.193 0.000 0.997 130 E CA 1.147 57.625 56.400 0.130 0.000 0.801 130 E CB -0.113 29.675 29.700 0.146 0.000 0.746 130 E HN 0.394 nan 8.360 nan 0.000 0.450 131 E N 0.542 120.854 120.200 0.187 0.000 2.047 131 E HA -0.118 4.233 4.350 0.002 0.000 0.191 131 E C 2.116 178.888 176.600 0.287 0.000 0.987 131 E CA 0.842 57.415 56.400 0.290 0.000 0.799 131 E CB -0.132 29.713 29.700 0.242 0.000 0.752 131 E HN 0.192 nan 8.360 nan 0.000 0.449 132 A N 1.303 124.230 122.820 0.178 0.000 1.917 132 A HA -0.271 4.051 4.320 0.002 0.000 0.219 132 A C 2.303 179.948 177.584 0.101 0.000 1.182 132 A CA 2.341 54.448 52.037 0.118 0.000 0.633 132 A CB -0.730 18.314 19.000 0.073 0.000 0.819 132 A HN 0.341 nan 8.150 nan 0.000 0.448 133 S N -0.957 114.827 115.700 0.139 0.000 2.395 133 S HA -0.057 4.415 4.470 0.002 0.000 0.225 133 S C 1.800 176.519 174.600 0.199 0.000 1.027 133 S CA 1.236 59.534 58.200 0.163 0.000 0.965 133 S CB -0.607 62.723 63.200 0.217 0.000 0.812 133 S HN 0.255 nan 8.310 nan 0.000 0.482 134 V N 2.029 122.103 119.914 0.267 0.000 2.343 134 V HA -0.101 4.020 4.120 0.002 0.000 0.247 134 V C 2.759 178.921 176.094 0.113 0.000 1.051 134 V CA 2.206 64.686 62.300 0.301 0.000 1.036 134 V CB -0.798 31.261 31.823 0.392 0.000 0.654 134 V HN 0.498 nan 8.190 nan 0.000 0.451 135 K N 0.848 121.230 120.400 -0.031 0.000 2.057 135 K HA -0.198 4.123 4.320 0.002 0.000 0.207 135 K C 2.182 178.688 176.600 -0.157 0.000 1.049 135 K CA 1.683 57.807 56.287 -0.272 0.000 0.931 135 K CB -0.354 31.966 32.500 -0.299 0.000 0.714 135 K HN 0.371 nan 8.250 nan 0.000 0.440 136 K N 0.219 120.567 120.400 -0.086 0.000 2.044 136 K HA -0.168 4.154 4.320 0.002 0.000 0.210 136 K C 1.951 178.445 176.600 -0.177 0.000 1.049 136 K CA 1.941 58.163 56.287 -0.108 0.000 0.927 136 K CB -0.180 32.279 32.500 -0.068 0.000 0.713 136 K HN 0.181 nan 8.250 nan 0.000 0.443 137 I N 0.990 121.425 120.570 -0.224 0.000 2.233 137 I HA -0.251 3.920 4.170 0.002 0.000 0.243 137 I C 2.383 178.246 176.117 -0.423 0.000 1.093 137 I CA 0.659 61.698 61.300 -0.435 0.000 1.380 137 I CB -0.153 37.398 38.000 -0.749 0.000 1.067 137 I HN 0.237 nan 8.210 nan 0.000 0.413 138 L N 0.615 121.677 121.223 -0.267 0.000 2.043 138 L HA -0.295 4.046 4.340 0.002 0.000 0.212 138 L C 1.999 178.799 176.870 -0.117 0.000 1.075 138 L CA 1.776 56.532 54.840 -0.139 0.000 0.752 138 L CB -0.395 41.622 42.059 -0.071 0.000 0.891 138 L HN 0.312 nan 8.230 nan 0.000 0.432 139 D N -0.221 120.102 120.400 -0.128 0.000 2.149 139 D HA -0.166 4.475 4.640 0.002 0.000 0.201 139 D C 2.150 178.425 176.300 -0.043 0.000 0.972 139 D CA 1.050 55.006 54.000 -0.073 0.000 0.835 139 D CB -0.004 40.747 40.800 -0.083 0.000 0.966 139 D HN 0.342 nan 8.370 nan 0.000 0.476 140 K N 0.305 120.634 120.400 -0.118 0.000 2.103 140 K HA -0.070 4.251 4.320 0.002 0.000 0.207 140 K C 2.258 178.869 176.600 0.018 0.000 1.048 140 K CA 0.513 56.743 56.287 -0.095 0.000 0.930 140 K CB -0.081 32.301 32.500 -0.196 0.000 0.716 140 K HN 0.123 nan 8.250 nan 0.000 0.444 141 L N 1.003 122.192 121.223 -0.058 0.000 2.056 141 L HA -0.209 4.132 4.340 0.002 0.000 0.207 141 L C 2.271 179.166 176.870 0.042 0.000 1.078 141 L CA 1.385 56.214 54.840 -0.018 0.000 0.749 141 L CB -0.257 41.755 42.059 -0.079 0.000 0.901 141 L HN 0.120 nan 8.230 nan 0.000 0.433 142 K N -0.384 120.044 120.400 0.046 0.000 2.009 142 K HA -0.254 4.067 4.320 0.002 0.000 0.210 142 K C 2.064 178.719 176.600 0.091 0.000 1.049 142 K CA 1.943 58.266 56.287 0.061 0.000 0.929 142 K CB -0.487 32.046 32.500 0.055 0.000 0.714 142 K HN 0.120 nan 8.250 nan 0.000 0.440 143 F N 1.331 121.260 119.950 -0.034 0.000 2.287 143 F HA -0.241 4.286 4.527 0.001 0.000 0.301 143 F C 1.774 177.562 175.800 -0.021 0.000 1.069 143 F CA 1.346 59.329 58.000 -0.029 0.000 1.372 143 F CB 0.014 38.991 39.000 -0.039 0.000 1.056 143 F HN -0.015 nan 8.300 nan 0.000 0.523 144 A N -0.430 122.451 122.820 0.101 0.000 2.238 144 A HA 0.086 4.408 4.320 0.002 0.000 0.210 144 A C 1.733 179.302 177.584 -0.026 0.000 1.179 144 A CA 0.373 52.425 52.037 0.025 0.000 0.827 144 A CB -0.397 18.663 19.000 0.101 0.000 0.856 144 A HN 0.426 nan 8.150 nan 0.000 0.488 145 K N -0.026 120.358 120.400 -0.026 0.000 2.182 145 K HA -0.260 4.061 4.320 0.002 0.000 0.198 145 K C -0.399 176.192 176.600 -0.014 0.000 0.729 145 K CA 2.309 58.584 56.287 -0.021 0.000 1.092 145 K CB -0.457 32.016 32.500 -0.044 0.000 0.917 145 K HN 0.450 nan 8.250 nan 0.000 0.665 146 D N -0.352 120.029 120.400 -0.032 0.000 2.795 146 D HA 0.163 4.804 4.640 0.002 0.000 0.335 146 D C -1.108 175.177 176.300 -0.025 0.000 1.262 146 D CA 0.121 54.109 54.000 -0.020 0.000 0.885 146 D CB 1.221 42.007 40.800 -0.022 0.000 1.047 146 D HN 0.094 nan 8.370 nan 0.000 0.500 147 S N 1.347 117.040 115.700 -0.012 0.000 2.381 147 S HA 0.261 4.733 4.470 0.002 0.000 0.193 147 S C -1.922 172.694 174.600 0.027 0.000 1.287 147 S CA -1.095 57.102 58.200 -0.006 0.000 1.199 147 S CB 1.168 64.353 63.200 -0.024 0.000 1.214 147 S HN -0.137 nan 8.310 nan 0.000 0.444 148 P HA -0.213 nan 4.420 nan 0.000 0.218 148 P C 1.157 178.508 177.300 0.084 0.000 1.150 148 P CA 1.387 64.522 63.100 0.058 0.000 0.841 148 P CB 0.196 31.912 31.700 0.026 0.000 0.784 149 Q N -0.348 119.472 119.800 0.033 0.000 2.030 149 Q HA -0.133 4.209 4.340 0.002 0.000 0.204 149 Q C 2.402 178.479 176.000 0.129 0.000 0.986 149 Q CA 1.496 57.319 55.803 0.032 0.000 0.843 149 Q CB -1.001 27.732 28.738 -0.007 0.000 0.904 149 Q HN 0.284 nan 8.270 nan 0.000 0.420 150 I N -0.335 120.299 120.570 0.106 0.000 2.252 150 I HA -0.226 3.945 4.170 0.002 0.000 0.245 150 I C 2.024 178.232 176.117 0.152 0.000 1.102 150 I CA 0.395 61.776 61.300 0.135 0.000 1.385 150 I CB -0.261 37.824 38.000 0.140 0.000 1.064 150 I HN 0.203 nan 8.210 nan 0.000 0.414 151 L N 0.692 122.002 121.223 0.147 0.000 2.034 151 L HA -0.308 4.033 4.340 0.002 0.000 0.217 151 L C 2.343 179.346 176.870 0.222 0.000 1.077 151 L CA 2.042 56.984 54.840 0.170 0.000 0.769 151 L CB -0.926 41.210 42.059 0.128 0.000 0.890 151 L HN 0.184 nan 8.230 nan 0.000 0.435 152 F N -0.655 119.332 119.950 0.063 0.000 2.095 152 F HA -0.294 4.233 4.527 0.001 0.000 0.298 152 F C 2.353 178.169 175.800 0.027 0.000 1.104 152 F CA 2.145 60.174 58.000 0.049 0.000 1.232 152 F CB -0.154 38.864 39.000 0.030 0.000 0.987 152 F HN 0.086 nan 8.300 nan 0.000 0.475 153 M N -0.438 119.309 119.600 0.245 0.000 2.117 153 M HA -0.237 4.245 4.480 0.002 0.000 0.262 153 M C 2.333 178.612 176.300 -0.036 0.000 1.065 153 M CA 1.504 56.864 55.300 0.100 0.000 1.114 153 M CB -0.702 31.966 32.600 0.115 0.000 1.361 153 M HN 0.266 nan 8.290 nan 0.000 0.408 154 L N 0.323 121.528 121.223 -0.030 0.000 1.989 154 L HA -0.294 4.047 4.340 0.002 0.000 0.211 154 L C 2.124 178.788 176.870 -0.342 0.000 1.071 154 L CA 1.950 56.694 54.840 -0.160 0.000 0.749 154 L CB -0.579 41.447 42.059 -0.056 0.000 0.890 154 L HN 0.351 nan 8.230 nan 0.000 0.431 155 D N -0.109 120.175 120.400 -0.193 0.000 2.133 155 D HA -0.314 4.327 4.640 0.002 0.000 0.192 155 D C 2.189 178.287 176.300 -0.336 0.000 1.001 155 D CA 1.916 55.745 54.000 -0.286 0.000 0.844 155 D CB 0.019 40.785 40.800 -0.057 0.000 0.944 155 D HN 0.129 nan 8.370 nan 0.000 0.447 156 K N 0.015 120.244 120.400 -0.285 0.000 2.103 156 K HA -0.137 4.184 4.320 0.002 0.000 0.204 156 K C 2.069 178.560 176.600 -0.183 0.000 1.052 156 K CA 1.141 57.290 56.287 -0.230 0.000 0.945 156 K CB -0.001 32.370 32.500 -0.217 0.000 0.722 156 K HN 0.218 nan 8.250 nan 0.000 0.443 157 E N 0.780 120.863 120.200 -0.194 0.000 2.058 157 E HA -0.205 4.147 4.350 0.002 0.000 0.194 157 E C 2.017 178.508 176.600 -0.181 0.000 0.997 157 E CA 1.416 57.714 56.400 -0.169 0.000 0.801 157 E CB -0.128 29.463 29.700 -0.181 0.000 0.746 157 E HN 0.339 nan 8.360 nan 0.000 0.450 158 L N 1.249 122.289 121.223 -0.304 0.000 2.275 158 L HA -0.117 4.224 4.340 0.002 0.000 0.215 158 L C 2.598 179.420 176.870 -0.080 0.000 1.119 158 L CA 0.971 55.659 54.840 -0.253 0.000 0.790 158 L CB -0.572 41.090 42.059 -0.662 0.000 0.919 158 L HN 0.182 nan 8.230 nan 0.000 0.443 159 S N 0.091 115.714 115.700 -0.127 0.000 2.500 159 S HA -0.100 4.371 4.470 0.002 0.000 0.239 159 S C 2.077 176.659 174.600 -0.030 0.000 0.989 159 S CA 0.690 58.853 58.200 -0.062 0.000 0.951 159 S CB -0.195 62.955 63.200 -0.082 0.000 0.759 159 S HN 0.360 nan 8.310 nan 0.000 0.523 160 A N 1.822 124.624 122.820 -0.031 0.000 1.972 160 A HA 0.043 4.364 4.320 0.002 0.000 0.219 160 A C 1.623 179.203 177.584 -0.007 0.000 1.169 160 A CA 0.654 52.680 52.037 -0.018 0.000 0.635 160 A CB -0.483 18.504 19.000 -0.022 0.000 0.810 160 A HN 0.552 nan 8.150 nan 0.000 0.446 161 R N 0.557 121.069 120.500 0.019 0.000 2.248 161 R HA 0.441 4.782 4.340 0.002 0.000 0.337 161 R C -0.608 175.661 176.300 -0.052 0.000 1.085 161 R CA 0.281 56.359 56.100 -0.036 0.000 0.934 161 R CB 0.063 30.307 30.300 -0.094 0.000 1.034 161 R HN 0.349 nan 8.270 nan 0.000 0.465 162 A N 6.314 129.099 122.820 -0.057 0.000 2.337 162 A HA 0.591 4.912 4.320 0.002 0.000 0.329 162 A C -2.356 175.192 177.584 -0.060 0.000 1.146 162 A CA -1.808 50.204 52.037 -0.042 0.000 0.800 162 A CB 1.049 20.035 19.000 -0.023 0.000 1.220 162 A HN 0.595 nan 8.150 nan 0.000 0.472 163 P HA 0.216 nan 4.420 nan 0.000 0.271 163 P C -0.184 177.090 177.300 -0.043 0.000 1.216 163 P CA -0.057 63.011 63.100 -0.053 0.000 0.776 163 P CB 1.058 32.741 31.700 -0.028 0.000 0.881 164 K N 1.235 121.604 120.400 -0.051 0.000 2.228 164 K HA -0.039 4.283 4.320 0.002 0.000 0.202 164 K C 1.834 178.414 176.600 -0.034 0.000 1.051 164 K CA 0.444 56.707 56.287 -0.040 0.000 0.960 164 K CB -0.310 32.165 32.500 -0.042 0.000 0.743 164 K HN 0.212 nan 8.250 nan 0.000 0.458 165 L N 1.762 122.962 121.223 -0.039 0.000 1.976 165 L HA -0.071 4.270 4.340 0.002 0.000 0.209 165 L C -1.558 175.297 176.870 -0.024 0.000 1.071 165 L CA 1.294 56.112 54.840 -0.037 0.000 0.746 165 L CB -1.116 40.912 42.059 -0.052 0.000 0.890 165 L HN -0.017 nan 8.230 nan 0.000 0.432 166 P HA 0.225 nan 4.420 nan 0.000 0.242 166 P C -0.170 177.127 177.300 -0.005 0.000 1.116 166 P CA 1.305 64.403 63.100 -0.003 0.000 0.954 166 P CB -0.721 30.984 31.700 0.007 0.000 0.908 167 G N 0.000 108.796 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 167 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925