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 2jd8_1_E 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 L N 2.865 124.062 121.223 -0.042 0.000 2.307 2 L HA 0.693 5.032 4.340 -0.002 0.000 0.284 2 L C 0.567 177.424 176.870 -0.021 0.000 1.023 2 L CA -0.870 53.954 54.840 -0.027 0.000 0.810 2 L CB 1.952 43.979 42.059 -0.053 0.000 1.231 2 L HN 0.332 nan 8.230 nan 0.000 0.423 3 S N 0.428 116.124 115.700 -0.006 0.000 2.585 3 S HA 0.079 4.548 4.470 -0.002 0.000 0.273 3 S C 0.912 175.504 174.600 -0.014 0.000 1.339 3 S CA -0.486 57.709 58.200 -0.008 0.000 1.028 3 S CB 1.566 64.766 63.200 -0.001 0.000 0.906 3 S HN 0.700 nan 8.310 nan 0.000 0.528 4 E N 1.365 121.555 120.200 -0.016 0.000 2.086 4 E HA -0.244 4.105 4.350 -0.002 0.000 0.205 4 E C 2.175 178.766 176.600 -0.015 0.000 1.027 4 E CA 2.007 58.396 56.400 -0.019 0.000 0.830 4 E CB -0.214 29.477 29.700 -0.016 0.000 0.751 4 E HN 0.765 nan 8.360 nan 0.000 0.456 5 R N -0.885 119.610 120.500 -0.009 0.000 2.091 5 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 5 R C 2.213 178.512 176.300 -0.001 0.000 1.136 5 R CA 1.711 57.807 56.100 -0.006 0.000 0.959 5 R CB -0.207 30.091 30.300 -0.003 0.000 0.856 5 R HN 0.239 nan 8.270 nan 0.000 0.437 6 M N 0.626 120.229 119.600 0.005 0.000 2.086 6 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 6 M C 2.100 178.411 176.300 0.018 0.000 1.067 6 M CA 1.337 56.649 55.300 0.021 0.000 1.116 6 M CB -0.894 31.724 32.600 0.031 0.000 1.348 6 M HN 0.253 nan 8.290 nan 0.000 0.407 7 L N 0.536 121.756 121.223 -0.005 0.000 2.079 7 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 7 L C 2.272 179.127 176.870 -0.026 0.000 1.081 7 L CA 1.974 56.798 54.840 -0.027 0.000 0.752 7 L CB -0.861 41.165 42.059 -0.055 0.000 0.896 7 L HN 0.271 nan 8.230 nan 0.000 0.433 8 K N -0.663 119.723 120.400 -0.022 0.000 2.097 8 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 8 K C 1.924 178.509 176.600 -0.025 0.000 1.050 8 K CA 1.144 57.416 56.287 -0.025 0.000 0.938 8 K CB -0.095 32.393 32.500 -0.021 0.000 0.718 8 K HN 0.485 nan 8.250 nan 0.000 0.442 9 A N 1.388 124.201 122.820 -0.013 0.000 1.898 9 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 9 A C 2.150 179.717 177.584 -0.028 0.000 1.181 9 A CA 0.971 52.997 52.037 -0.018 0.000 0.620 9 A CB -0.460 18.541 19.000 0.002 0.000 0.819 9 A HN 0.250 nan 8.150 nan 0.000 0.442 10 L N -0.263 120.976 121.223 0.027 0.000 1.994 10 L HA -0.208 4.132 4.340 -0.002 0.000 0.208 10 L C 2.311 179.162 176.870 -0.031 0.000 1.071 10 L CA 1.370 56.260 54.840 0.084 0.000 0.745 10 L CB -0.765 41.406 42.059 0.186 0.000 0.892 10 L HN 0.379 nan 8.230 nan 0.000 0.431 11 N N 0.035 118.716 118.700 -0.031 0.000 2.272 11 N HA -0.194 4.545 4.740 -0.002 0.000 0.185 11 N C 1.360 176.824 175.510 -0.078 0.000 1.014 11 N CA 1.414 54.435 53.050 -0.049 0.000 0.870 11 N CB -0.253 38.208 38.487 -0.043 0.000 0.975 11 N HN 0.359 nan 8.380 nan 0.000 0.433 12 D N 0.317 120.661 120.400 -0.092 0.000 2.149 12 D HA -0.103 4.536 4.640 -0.002 0.000 0.201 12 D C 1.976 178.176 176.300 -0.168 0.000 0.972 12 D CA 0.752 54.695 54.000 -0.096 0.000 0.835 12 D CB -0.129 40.627 40.800 -0.074 0.000 0.966 12 D HN 0.154 nan 8.370 nan 0.000 0.476 13 Q N 0.520 120.137 119.800 -0.305 0.000 2.123 13 Q HA -0.007 4.332 4.340 -0.002 0.000 0.199 13 Q C 2.126 177.769 176.000 -0.596 0.000 0.966 13 Q CA 0.690 56.169 55.803 -0.541 0.000 0.845 13 Q CB -0.444 27.759 28.738 -0.891 0.000 0.907 13 Q HN 0.315 nan 8.270 nan 0.000 0.439 14 L N 0.244 121.164 121.223 -0.504 0.000 1.990 14 L HA -0.262 4.077 4.340 -0.002 0.000 0.213 14 L C 1.745 178.579 176.870 -0.059 0.000 1.072 14 L CA 1.835 56.551 54.840 -0.207 0.000 0.755 14 L CB -0.365 41.695 42.059 0.001 0.000 0.889 14 L HN 0.370 nan 8.230 nan 0.000 0.432 15 N N -0.666 118.010 118.700 -0.039 0.000 2.270 15 N HA -0.163 4.576 4.740 -0.002 0.000 0.181 15 N C 1.825 177.391 175.510 0.092 0.000 1.016 15 N CA 0.860 53.934 53.050 0.039 0.000 0.870 15 N CB -0.104 38.406 38.487 0.038 0.000 0.979 15 N HN 0.398 nan 8.380 nan 0.000 0.431 16 R N 1.241 121.764 120.500 0.038 0.000 2.091 16 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 16 R C 1.869 178.287 176.300 0.198 0.000 1.136 16 R CA 1.029 57.204 56.100 0.125 0.000 0.959 16 R CB 0.000 30.285 30.300 -0.025 0.000 0.856 16 R HN 0.271 nan 8.270 nan 0.000 0.437 17 E N 0.729 120.992 120.200 0.104 0.000 2.051 17 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 17 E C 2.170 178.907 176.600 0.229 0.000 0.991 17 E CA 1.016 57.544 56.400 0.214 0.000 0.799 17 E CB -0.215 29.631 29.700 0.243 0.000 0.748 17 E HN 0.360 nan 8.360 nan 0.000 0.449 18 L N 0.049 121.382 121.223 0.183 0.000 2.046 18 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 18 L C 2.623 179.609 176.870 0.194 0.000 1.077 18 L CA 1.309 56.243 54.840 0.157 0.000 0.747 18 L CB -0.595 41.532 42.059 0.113 0.000 0.896 18 L HN 0.121 nan 8.230 nan 0.000 0.432 19 Y N 0.872 121.265 120.300 0.154 0.000 2.128 19 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 19 Y C 2.800 178.781 175.900 0.136 0.000 1.154 19 Y CA 1.734 59.948 58.100 0.190 0.000 1.149 19 Y CB -0.318 38.259 38.460 0.195 0.000 0.976 19 Y HN 0.099 nan 8.280 nan 0.000 0.505 20 S N 0.801 116.534 115.700 0.054 0.000 2.380 20 S HA -0.383 4.087 4.470 -0.002 0.000 0.229 20 S C 2.298 176.789 174.600 -0.181 0.000 1.050 20 S CA 1.674 59.768 58.200 -0.177 0.000 1.100 20 S CB -1.285 62.100 63.200 0.308 0.000 0.984 20 S HN 0.695 nan 8.310 nan 0.000 0.434 21 A N 0.912 123.793 122.820 0.102 0.000 1.884 21 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 21 A C 2.047 179.732 177.584 0.168 0.000 1.197 21 A CA 2.100 54.237 52.037 0.166 0.000 0.637 21 A CB -1.187 17.886 19.000 0.122 0.000 0.827 21 A HN 0.531 nan 8.150 nan 0.000 0.450 22 Y N -0.306 119.950 120.300 -0.073 0.000 2.181 22 Y HA -0.136 4.413 4.550 -0.001 0.000 0.288 22 Y C 2.160 177.961 175.900 -0.166 0.000 1.146 22 Y CA 1.242 59.322 58.100 -0.033 0.000 1.164 22 Y CB -0.623 37.816 38.460 -0.035 0.000 0.982 22 Y HN 0.281 nan 8.280 nan 0.000 0.515 23 L N -0.676 120.241 121.223 -0.510 0.000 2.012 23 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 23 L C 1.989 178.656 176.870 -0.338 0.000 1.073 23 L CA 1.975 56.434 54.840 -0.635 0.000 0.748 23 L CB -1.349 40.076 42.059 -1.056 0.000 0.891 23 L HN 0.176 nan 8.230 nan 0.000 0.431 24 Y N -1.733 118.522 120.300 -0.075 0.000 2.293 24 Y HA -0.209 4.340 4.550 -0.002 0.000 0.291 24 Y C 2.376 178.384 175.900 0.180 0.000 1.137 24 Y CA 1.213 59.335 58.100 0.036 0.000 1.202 24 Y CB -1.040 37.448 38.460 0.047 0.000 0.990 24 Y HN 0.211 nan 8.280 nan 0.000 0.537 25 F N 0.480 120.508 119.950 0.130 0.000 2.171 25 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 25 F C 2.288 178.130 175.800 0.070 0.000 1.090 25 F CA 0.826 58.897 58.000 0.117 0.000 1.293 25 F CB -0.836 38.254 39.000 0.151 0.000 1.013 25 F HN -0.003 nan 8.300 nan 0.000 0.486 26 A N -0.071 122.744 122.820 -0.008 0.000 1.930 26 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 26 A C 2.317 179.985 177.584 0.141 0.000 1.175 26 A CA 1.633 53.626 52.037 -0.074 0.000 0.627 26 A CB -0.697 18.253 19.000 -0.083 0.000 0.815 26 A HN 0.432 nan 8.150 nan 0.000 0.443 27 M N -0.629 119.067 119.600 0.160 0.000 2.229 27 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 27 M C 2.507 179.009 176.300 0.337 0.000 1.063 27 M CA 1.181 56.565 55.300 0.139 0.000 1.114 27 M CB -0.389 32.190 32.600 -0.035 0.000 1.387 27 M HN 0.496 nan 8.290 nan 0.000 0.420 28 A N 0.648 123.673 122.820 0.341 0.000 1.877 28 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 28 A C 2.387 180.111 177.584 0.235 0.000 1.186 28 A CA 1.952 54.208 52.037 0.364 0.000 0.620 28 A CB -0.993 18.217 19.000 0.351 0.000 0.822 28 A HN 0.480 nan 8.150 nan 0.000 0.443 29 A N -1.345 121.520 122.820 0.076 0.000 1.940 29 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 29 A C 2.138 179.777 177.584 0.092 0.000 1.176 29 A CA 1.870 53.909 52.037 0.003 0.000 0.631 29 A CB -0.816 18.097 19.000 -0.146 0.000 0.814 29 A HN 0.853 nan 8.150 nan 0.000 0.446 30 Y N -0.462 119.848 120.300 0.017 0.000 2.133 30 Y HA -0.175 4.374 4.550 -0.002 0.000 0.287 30 Y C 1.883 177.748 175.900 -0.057 0.000 1.134 30 Y CA 1.638 59.722 58.100 -0.025 0.000 1.133 30 Y CB -0.792 37.684 38.460 0.026 0.000 0.987 30 Y HN 0.232 nan 8.280 nan 0.000 0.502 31 F N 1.038 120.827 119.950 -0.268 0.000 2.120 31 F HA -0.175 4.351 4.527 -0.002 0.000 0.300 31 F C 2.532 178.251 175.800 -0.136 0.000 1.095 31 F CA 1.982 59.810 58.000 -0.288 0.000 1.249 31 F CB -1.026 37.951 39.000 -0.038 0.000 0.995 31 F HN 0.142 nan 8.300 nan 0.000 0.480 32 E N 0.431 120.713 120.200 0.136 0.000 2.085 32 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 32 E C 1.784 178.406 176.600 0.036 0.000 0.994 32 E CA 1.724 58.180 56.400 0.094 0.000 0.801 32 E CB -0.361 29.390 29.700 0.086 0.000 0.743 32 E HN 0.441 nan 8.360 nan 0.000 0.453 33 D N -0.726 119.673 120.400 -0.001 0.000 2.178 33 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 33 D C 1.670 177.949 176.300 -0.034 0.000 0.974 33 D CA 0.756 54.750 54.000 -0.011 0.000 0.841 33 D CB -0.087 40.714 40.800 0.002 0.000 0.953 33 D HN 0.249 nan 8.370 nan 0.000 0.478 34 L N -0.540 120.625 121.223 -0.097 0.000 2.633 34 L HA 0.114 4.453 4.340 -0.002 0.000 0.235 34 L C 1.752 178.611 176.870 -0.018 0.000 1.163 34 L CA 0.742 55.529 54.840 -0.089 0.000 0.859 34 L CB -0.504 41.441 42.059 -0.191 0.000 0.973 34 L HN 0.459 nan 8.230 nan 0.000 0.451 35 G N 0.395 109.201 108.800 0.010 0.000 2.162 35 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 35 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 35 G C 0.326 175.254 174.900 0.047 0.000 0.976 35 G CA -0.076 45.045 45.100 0.034 0.000 0.655 35 G HN 0.305 nan 8.290 nan 0.000 0.533 36 L N 0.944 122.200 121.223 0.056 0.000 2.387 36 L HA 0.301 4.640 4.340 -0.002 0.000 0.267 36 L C 1.624 178.558 176.870 0.107 0.000 1.197 36 L CA -0.344 54.540 54.840 0.074 0.000 1.070 36 L CB 0.353 42.442 42.059 0.050 0.000 1.349 36 L HN 0.251 nan 8.230 nan 0.000 0.422 37 E N 1.801 122.041 120.200 0.068 0.000 2.204 37 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 37 E C 1.981 178.618 176.600 0.061 0.000 0.990 37 E CA 1.100 57.540 56.400 0.067 0.000 0.821 37 E CB 0.206 29.929 29.700 0.038 0.000 0.750 37 E HN 0.878 nan 8.360 nan 0.000 0.477 38 G N 0.374 109.193 108.800 0.032 0.000 2.394 38 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.214 38 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.214 38 G C 1.183 176.062 174.900 -0.036 0.000 1.176 38 G CA 0.234 45.318 45.100 -0.026 0.000 0.786 38 G HN 0.132 nan 8.290 nan 0.000 0.533 39 F N 1.890 121.701 119.950 -0.232 0.000 2.134 39 F HA 0.060 4.586 4.527 -0.002 0.000 0.299 39 F C 3.058 178.769 175.800 -0.148 0.000 1.097 39 F CA 0.900 58.638 58.000 -0.436 0.000 1.264 39 F CB -0.482 37.736 39.000 -1.303 0.000 1.001 39 F HN 0.237 nan 8.300 nan 0.000 0.479 40 A N 0.414 123.346 122.820 0.187 0.000 1.873 40 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 40 A C 2.153 179.872 177.584 0.225 0.000 1.193 40 A CA 2.204 54.402 52.037 0.269 0.000 0.629 40 A CB -1.002 18.135 19.000 0.228 0.000 0.826 40 A HN 0.358 nan 8.150 nan 0.000 0.447 41 N N -1.383 117.411 118.700 0.157 0.000 2.061 41 N HA -0.217 4.522 4.740 -0.002 0.000 0.193 41 N C 1.367 176.960 175.510 0.139 0.000 1.030 41 N CA 1.620 54.744 53.050 0.123 0.000 0.856 41 N CB -0.636 37.894 38.487 0.071 0.000 1.023 41 N HN 0.751 nan 8.380 nan 0.000 0.424 42 W N 1.159 122.428 121.300 -0.052 0.000 2.318 42 W HA -0.138 4.522 4.660 -0.001 0.000 0.313 42 W C 2.148 178.644 176.519 -0.038 0.000 1.221 42 W CA 1.394 58.694 57.345 -0.075 0.000 1.266 42 W CB -0.092 29.284 29.460 -0.140 0.000 1.150 42 W HN 0.002 nan 8.180 nan 0.000 0.496 43 M N 0.512 120.356 119.600 0.407 0.000 2.117 43 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 43 M C 1.798 178.199 176.300 0.169 0.000 1.065 43 M CA 1.790 57.279 55.300 0.315 0.000 1.114 43 M CB -1.417 31.443 32.600 0.433 0.000 1.361 43 M HN 0.087 nan 8.290 nan 0.000 0.408 44 K N 0.274 120.781 120.400 0.179 0.000 2.057 44 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 44 K C 2.107 178.694 176.600 -0.022 0.000 1.049 44 K CA 1.555 57.916 56.287 0.124 0.000 0.931 44 K CB -0.440 32.145 32.500 0.142 0.000 0.714 44 K HN 0.280 nan 8.250 nan 0.000 0.440 45 A N 1.565 124.329 122.820 -0.095 0.000 1.940 45 A HA -0.265 4.055 4.320 -0.002 0.000 0.219 45 A C 2.207 179.624 177.584 -0.278 0.000 1.176 45 A CA 1.829 53.745 52.037 -0.202 0.000 0.631 45 A CB -0.473 18.355 19.000 -0.287 0.000 0.814 45 A HN 0.297 nan 8.150 nan 0.000 0.446 46 Q N -0.403 119.185 119.800 -0.353 0.000 2.123 46 Q HA 0.116 4.455 4.340 -0.002 0.000 0.199 46 Q C 1.995 177.873 176.000 -0.203 0.000 0.966 46 Q CA 1.720 57.247 55.803 -0.460 0.000 0.845 46 Q CB -0.555 27.738 28.738 -0.742 0.000 0.907 46 Q HN 0.532 nan 8.270 nan 0.000 0.439 47 A N 0.588 123.395 122.820 -0.022 0.000 1.908 47 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 47 A C 1.908 179.483 177.584 -0.014 0.000 1.181 47 A CA 1.767 53.859 52.037 0.092 0.000 0.627 47 A CB -0.609 18.457 19.000 0.111 0.000 0.818 47 A HN 0.566 nan 8.150 nan 0.000 0.445 48 E N -0.752 119.399 120.200 -0.081 0.000 2.110 48 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 48 E C 2.041 178.572 176.600 -0.116 0.000 0.988 48 E CA 1.072 57.414 56.400 -0.097 0.000 0.804 48 E CB -0.149 29.487 29.700 -0.106 0.000 0.745 48 E HN 0.786 nan 8.360 nan 0.000 0.458 49 E N 0.669 120.768 120.200 -0.169 0.000 2.110 49 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 49 E C 1.807 178.192 176.600 -0.359 0.000 0.988 49 E CA 0.881 57.131 56.400 -0.251 0.000 0.804 49 E CB 0.233 29.762 29.700 -0.284 0.000 0.745 49 E HN 0.178 nan 8.360 nan 0.000 0.458 50 E N 0.439 120.533 120.200 -0.177 0.000 2.072 50 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 50 E C 2.271 178.909 176.600 0.065 0.000 0.982 50 E CA 0.581 56.964 56.400 -0.029 0.000 0.803 50 E CB -0.231 29.587 29.700 0.198 0.000 0.755 50 E HN 0.429 nan 8.360 nan 0.000 0.453 51 I N 1.189 121.778 120.570 0.033 0.000 2.194 51 I HA -0.257 3.912 4.170 -0.002 0.000 0.246 51 I C 2.524 178.679 176.117 0.064 0.000 1.093 51 I CA 1.460 62.787 61.300 0.044 0.000 1.355 51 I CB -0.814 37.180 38.000 -0.009 0.000 1.046 51 I HN 0.128 nan 8.210 nan 0.000 0.413 52 G N 0.140 108.946 108.800 0.009 0.000 2.491 52 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 52 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 52 G C 1.365 176.395 174.900 0.218 0.000 1.180 52 G CA 1.281 46.408 45.100 0.044 0.000 0.774 52 G HN 0.487 nan 8.290 nan 0.000 0.562 53 H N 0.659 119.903 119.070 0.289 0.000 2.319 53 H HA -0.049 4.506 4.556 -0.002 0.000 0.297 53 H C 3.018 178.692 175.328 0.577 0.000 1.097 53 H CA 0.692 57.066 56.048 0.543 0.000 1.285 53 H CB -0.017 30.167 29.762 0.703 0.000 1.368 53 H HN 0.447 nan 8.280 nan 0.000 0.495 54 A N 1.304 124.426 122.820 0.503 0.000 1.873 54 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 54 A C 2.425 180.255 177.584 0.410 0.000 1.193 54 A CA 1.584 53.863 52.037 0.403 0.000 0.629 54 A CB -0.946 18.198 19.000 0.240 0.000 0.826 54 A HN 0.301 nan 8.150 nan 0.000 0.447 55 L N -1.184 120.200 121.223 0.268 0.000 2.042 55 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 55 L C 2.866 179.909 176.870 0.287 0.000 1.076 55 L CA 1.711 56.661 54.840 0.182 0.000 0.749 55 L CB -0.525 41.554 42.059 0.034 0.000 0.893 55 L HN 0.385 nan 8.230 nan 0.000 0.432 56 R N -0.641 120.048 120.500 0.315 0.000 2.094 56 R HA -0.214 4.125 4.340 -0.002 0.000 0.239 56 R C 2.285 178.840 176.300 0.425 0.000 1.137 56 R CA 2.004 58.297 56.100 0.321 0.000 0.943 56 R CB -0.601 29.870 30.300 0.286 0.000 0.850 56 R HN 0.176 nan 8.270 nan 0.000 0.433 57 F N -0.709 119.516 119.950 0.458 0.000 2.095 57 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 57 F C 2.386 178.342 175.800 0.260 0.000 1.104 57 F CA 1.541 59.755 58.000 0.357 0.000 1.232 57 F CB -0.715 38.417 39.000 0.220 0.000 0.987 57 F HN 0.077 nan 8.300 nan 0.000 0.475 58 Y N 1.626 122.123 120.300 0.327 0.000 2.114 58 Y HA -0.313 4.236 4.550 -0.001 0.000 0.282 58 Y C 2.272 178.317 175.900 0.242 0.000 1.165 58 Y CA 1.911 60.156 58.100 0.241 0.000 1.148 58 Y CB -0.881 37.724 38.460 0.241 0.000 0.972 58 Y HN -0.010 nan 8.280 nan 0.000 0.504 59 N N -0.746 118.281 118.700 0.544 0.000 2.120 59 N HA -0.240 4.499 4.740 -0.002 0.000 0.188 59 N C 1.809 177.405 175.510 0.143 0.000 1.024 59 N CA 1.736 55.000 53.050 0.355 0.000 0.852 59 N CB -1.133 37.506 38.487 0.252 0.000 1.003 59 N HN 0.545 nan 8.380 nan 0.000 0.424 60 Y N 1.688 121.948 120.300 -0.066 0.000 2.145 60 Y HA -0.064 4.486 4.550 -0.001 0.000 0.286 60 Y C 2.265 177.992 175.900 -0.289 0.000 1.145 60 Y CA 1.214 59.106 58.100 -0.347 0.000 1.148 60 Y CB -0.485 37.304 38.460 -1.118 0.000 0.981 60 Y HN -0.057 nan 8.280 nan 0.000 0.507 61 I N -0.937 119.466 120.570 -0.279 0.000 2.194 61 I HA -0.395 3.774 4.170 -0.002 0.000 0.246 61 I C 1.768 177.578 176.117 -0.512 0.000 1.093 61 I CA 1.708 62.758 61.300 -0.417 0.000 1.355 61 I CB -0.489 37.280 38.000 -0.385 0.000 1.046 61 I HN 0.220 nan 8.210 nan 0.000 0.413 62 Y N 0.404 120.542 120.300 -0.270 0.000 2.286 62 Y HA -0.182 4.367 4.550 -0.002 0.000 0.293 62 Y C 2.300 178.066 175.900 -0.222 0.000 1.124 62 Y CA 0.990 58.951 58.100 -0.230 0.000 1.178 62 Y CB -0.449 37.894 38.460 -0.196 0.000 1.010 62 Y HN 0.157 nan 8.280 nan 0.000 0.536 63 D N -0.221 120.104 120.400 -0.124 0.000 2.221 63 D HA -0.123 4.516 4.640 -0.002 0.000 0.204 63 D C 1.632 177.778 176.300 -0.257 0.000 0.982 63 D CA 1.002 54.902 54.000 -0.166 0.000 0.857 63 D CB -0.020 40.666 40.800 -0.190 0.000 0.934 63 D HN 0.181 nan 8.370 nan 0.000 0.475 64 R N 0.276 120.520 120.500 -0.426 0.000 2.334 64 R HA 0.089 4.429 4.340 -0.002 0.000 0.220 64 R C 0.300 176.460 176.300 -0.232 0.000 0.917 64 R CA -0.208 55.665 56.100 -0.377 0.000 1.073 64 R CB -0.518 29.448 30.300 -0.557 0.000 1.056 64 R HN 0.059 nan 8.270 nan 0.000 0.506 65 N N -1.105 117.485 118.700 -0.182 0.000 2.901 65 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 65 N C 0.263 175.685 175.510 -0.148 0.000 1.044 65 N CA 1.029 54.012 53.050 -0.112 0.000 0.847 65 N CB -0.905 37.536 38.487 -0.077 0.000 1.127 65 N HN 0.450 nan 8.380 nan 0.000 0.562 66 G N -0.185 108.463 108.800 -0.253 0.000 2.510 66 G HA2 0.565 4.524 3.960 -0.002 0.000 0.280 66 G HA3 0.565 4.524 3.960 -0.002 0.000 0.280 66 G C -0.275 174.382 174.900 -0.405 0.000 1.386 66 G CA -0.187 44.745 45.100 -0.279 0.000 1.047 66 G HN 0.372 nan 8.290 nan 0.000 0.527 67 R N -1.121 119.152 120.500 -0.378 0.000 2.532 67 R HA 0.490 4.829 4.340 -0.002 0.000 0.297 67 R C -1.097 174.977 176.300 -0.377 0.000 0.984 67 R CA -0.507 55.367 56.100 -0.377 0.000 0.884 67 R CB 1.675 31.894 30.300 -0.134 0.000 1.182 67 R HN 0.335 nan 8.270 nan 0.000 0.442 68 V N 3.820 123.452 119.914 -0.470 0.000 2.715 68 V HA 0.213 4.332 4.120 -0.002 0.000 0.299 68 V C 0.059 176.107 176.094 -0.078 0.000 1.054 68 V CA 0.120 62.269 62.300 -0.251 0.000 1.077 68 V CB 1.241 32.934 31.823 -0.217 0.000 0.972 68 V HN 0.849 nan 8.190 nan 0.000 0.484 69 E N 4.651 124.826 120.200 -0.041 0.000 2.244 69 E HA 0.482 4.831 4.350 -0.002 0.000 0.260 69 E C -1.306 175.305 176.600 0.019 0.000 0.884 69 E CA -0.681 55.717 56.400 -0.004 0.000 0.777 69 E CB 1.261 30.950 29.700 -0.018 0.000 1.197 69 E HN 0.615 nan 8.360 nan 0.000 0.416 70 L N 3.647 124.895 121.223 0.041 0.000 2.371 70 L HA 0.444 4.783 4.340 -0.002 0.000 0.272 70 L C -0.047 176.841 176.870 0.030 0.000 1.124 70 L CA -0.558 54.310 54.840 0.047 0.000 0.816 70 L CB 0.695 42.792 42.059 0.063 0.000 1.129 70 L HN 0.548 nan 8.230 nan 0.000 0.448 71 D N 0.246 120.664 120.400 0.029 0.000 2.423 71 D HA 0.164 4.803 4.640 -0.002 0.000 0.235 71 D C -0.500 175.817 176.300 0.028 0.000 1.011 71 D CA -0.644 53.370 54.000 0.022 0.000 0.963 71 D CB 1.516 42.326 40.800 0.016 0.000 1.349 71 D HN 0.507 nan 8.370 nan 0.000 0.508 72 E N 0.599 120.814 120.200 0.025 0.000 2.653 72 E HA -0.052 4.297 4.350 -0.002 0.000 0.264 72 E C -0.674 175.958 176.600 0.053 0.000 0.949 72 E CA 0.288 56.708 56.400 0.032 0.000 0.953 72 E CB 0.269 29.985 29.700 0.027 0.000 0.925 72 E HN 0.294 nan 8.360 nan 0.000 0.475 73 I N 6.853 127.466 120.570 0.072 0.000 2.297 73 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 73 I C -1.949 174.303 176.117 0.225 0.000 1.033 73 I CA -2.321 59.073 61.300 0.156 0.000 1.253 73 I CB 1.135 39.193 38.000 0.097 0.000 1.396 73 I HN 0.523 nan 8.210 nan 0.000 0.476 74 P HA -0.019 nan 4.420 nan 0.000 0.267 74 P C -0.490 177.002 177.300 0.320 0.000 1.200 74 P CA -0.454 62.724 63.100 0.130 0.000 0.772 74 P CB 0.453 32.085 31.700 -0.114 0.000 0.855 75 K N 4.740 125.272 120.400 0.221 0.000 2.447 75 K HA 0.100 4.419 4.320 -0.002 0.000 0.281 75 K C -1.983 174.736 176.600 0.197 0.000 1.031 75 K CA -1.079 55.333 56.287 0.208 0.000 1.019 75 K CB -0.182 32.375 32.500 0.095 0.000 0.918 75 K HN 0.319 nan 8.250 nan 0.000 0.476 76 P HA 0.305 nan 4.420 nan 0.000 0.278 76 P C -2.641 174.624 177.300 -0.058 0.000 1.266 76 P CA -1.673 61.492 63.100 0.109 0.000 0.807 76 P CB 0.011 31.606 31.700 -0.175 0.000 1.094 77 P HA 0.075 nan 4.420 nan 0.000 0.267 77 P C 0.947 177.968 177.300 -0.465 0.000 1.200 77 P CA 0.052 62.939 63.100 -0.354 0.000 0.772 77 P CB 0.512 31.864 31.700 -0.579 0.000 0.855 78 K N 1.202 121.324 120.400 -0.464 0.000 2.167 78 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 78 K C 0.295 176.592 176.600 -0.505 0.000 1.052 78 K CA 1.225 57.289 56.287 -0.372 0.000 0.956 78 K CB 0.356 32.708 32.500 -0.246 0.000 0.735 78 K HN 0.506 nan 8.250 nan 0.000 0.451 79 E N -1.611 118.029 120.200 -0.934 0.000 2.430 79 E HA 0.277 4.626 4.350 -0.002 0.000 0.279 79 E C -1.637 174.161 176.600 -1.337 0.000 1.003 79 E CA -0.875 55.010 56.400 -0.858 0.000 0.801 79 E CB 1.684 31.121 29.700 -0.439 0.000 1.313 79 E HN 0.030 nan 8.360 nan 0.000 0.459 80 W N 0.480 121.291 121.300 -0.816 0.000 3.031 80 W HA 0.224 4.883 4.660 -0.002 0.000 0.337 80 W C 0.767 177.124 176.519 -0.270 0.000 1.187 80 W CA -0.465 56.553 57.345 -0.544 0.000 1.166 80 W CB 1.475 30.551 29.460 -0.641 0.000 1.437 80 W HN 0.604 nan 8.180 nan 0.000 0.551 81 E N 0.941 121.188 120.200 0.078 0.000 2.160 81 E HA -0.112 4.238 4.350 -0.002 0.000 0.195 81 E C 0.760 177.444 176.600 0.140 0.000 0.991 81 E CA 1.392 57.838 56.400 0.078 0.000 0.810 81 E CB 0.177 29.918 29.700 0.069 0.000 0.742 81 E HN 0.372 nan 8.360 nan 0.000 0.466 82 S N -3.070 112.758 115.700 0.213 0.000 2.622 82 S HA 0.241 4.710 4.470 -0.002 0.000 0.275 82 S C -2.723 172.032 174.600 0.259 0.000 1.112 82 S CA -1.072 57.257 58.200 0.214 0.000 0.837 82 S CB 1.687 64.963 63.200 0.127 0.000 1.082 82 S HN -0.331 nan 8.310 nan 0.000 0.456 83 P HA -0.124 nan 4.420 nan 0.000 0.216 83 P C 1.813 179.291 177.300 0.298 0.000 1.157 83 P CA 1.137 64.405 63.100 0.279 0.000 0.880 83 P CB -0.033 31.707 31.700 0.067 0.000 0.791 84 L N -0.370 120.954 121.223 0.169 0.000 2.013 84 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 84 L C 2.029 179.015 176.870 0.193 0.000 1.073 84 L CA 2.129 57.064 54.840 0.159 0.000 0.753 84 L CB -1.162 40.954 42.059 0.094 0.000 0.890 84 L HN -0.200 nan 8.230 nan 0.000 0.432 85 K N -0.102 120.398 120.400 0.167 0.000 2.026 85 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 85 K C 2.136 178.780 176.600 0.073 0.000 1.048 85 K CA 1.431 57.814 56.287 0.160 0.000 0.929 85 K CB -0.797 31.817 32.500 0.189 0.000 0.713 85 K HN 0.514 nan 8.250 nan 0.000 0.439 86 A N 0.516 123.281 122.820 -0.092 0.000 1.892 86 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 86 A C 2.169 179.580 177.584 -0.288 0.000 1.188 86 A CA 1.581 53.230 52.037 -0.648 0.000 0.631 86 A CB -0.866 17.759 19.000 -0.626 0.000 0.822 86 A HN 0.255 nan 8.150 nan 0.000 0.447 87 F N -0.274 119.669 119.950 -0.011 0.000 2.234 87 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 87 F C 2.420 178.282 175.800 0.104 0.000 1.087 87 F CA 1.618 59.657 58.000 0.065 0.000 1.340 87 F CB -0.159 38.882 39.000 0.069 0.000 1.031 87 F HN 0.300 nan 8.300 nan 0.000 0.500 88 E N 0.044 120.395 120.200 0.252 0.000 2.077 88 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 88 E C 2.380 179.114 176.600 0.223 0.000 0.989 88 E CA 1.108 57.658 56.400 0.250 0.000 0.800 88 E CB -0.282 29.539 29.700 0.202 0.000 0.746 88 E HN 0.373 nan 8.360 nan 0.000 0.452 89 A N 1.140 124.035 122.820 0.126 0.000 1.933 89 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 89 A C 2.340 180.007 177.584 0.139 0.000 1.175 89 A CA 1.682 53.800 52.037 0.135 0.000 0.628 89 A CB -0.659 18.422 19.000 0.136 0.000 0.814 89 A HN 0.315 nan 8.150 nan 0.000 0.444 90 A N -1.361 121.501 122.820 0.069 0.000 1.877 90 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 90 A C 2.154 179.955 177.584 0.362 0.000 1.186 90 A CA 1.725 53.873 52.037 0.185 0.000 0.620 90 A CB -0.894 18.125 19.000 0.033 0.000 0.822 90 A HN 0.650 nan 8.150 nan 0.000 0.443 91 Y N 0.763 121.178 120.300 0.193 0.000 2.165 91 Y HA -0.201 4.348 4.550 -0.002 0.000 0.286 91 Y C 2.429 178.446 175.900 0.195 0.000 1.155 91 Y CA 1.970 60.191 58.100 0.201 0.000 1.164 91 Y CB -0.243 38.324 38.460 0.178 0.000 0.978 91 Y HN 0.544 nan 8.280 nan 0.000 0.513 92 E N -1.244 119.064 120.200 0.180 0.000 2.107 92 E HA -0.267 4.082 4.350 -0.002 0.000 0.191 92 E C 2.082 178.763 176.600 0.135 0.000 0.982 92 E CA 1.252 57.688 56.400 0.060 0.000 0.809 92 E CB -0.552 29.204 29.700 0.094 0.000 0.756 92 E HN 0.706 nan 8.360 nan 0.000 0.459 93 H N 0.826 119.986 119.070 0.149 0.000 2.352 93 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 93 H C 1.997 177.482 175.328 0.261 0.000 1.097 93 H CA 2.172 58.358 56.048 0.229 0.000 1.311 93 H CB 0.233 30.102 29.762 0.180 0.000 1.377 93 H HN 0.097 nan 8.280 nan 0.000 0.504 94 E N 0.757 121.137 120.200 0.299 0.000 2.110 94 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 94 E C 2.089 178.704 176.600 0.025 0.000 0.988 94 E CA 0.955 57.479 56.400 0.206 0.000 0.804 94 E CB -0.056 29.820 29.700 0.293 0.000 0.745 94 E HN 0.594 nan 8.360 nan 0.000 0.458 95 K N -0.013 120.363 120.400 -0.040 0.000 2.147 95 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 95 K C 2.090 178.655 176.600 -0.059 0.000 1.049 95 K CA 0.871 57.095 56.287 -0.104 0.000 0.936 95 K CB -0.296 32.101 32.500 -0.172 0.000 0.722 95 K HN 0.085 nan 8.250 nan 0.000 0.446 96 F N 2.139 121.987 119.950 -0.171 0.000 2.186 96 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 96 F C 1.850 177.517 175.800 -0.222 0.000 1.090 96 F CA 1.016 58.903 58.000 -0.190 0.000 1.307 96 F CB -0.063 38.816 39.000 -0.202 0.000 1.019 96 F HN -0.153 nan 8.300 nan 0.000 0.489 97 I N 0.083 120.396 120.570 -0.428 0.000 2.226 97 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 97 I C 2.487 178.368 176.117 -0.393 0.000 1.100 97 I CA 1.424 62.450 61.300 -0.455 0.000 1.374 97 I CB -1.643 36.262 38.000 -0.158 0.000 1.057 97 I HN 0.147 nan 8.210 nan 0.000 0.413 98 S N 0.609 116.103 115.700 -0.343 0.000 2.359 98 S HA -0.242 4.228 4.470 -0.002 0.000 0.224 98 S C 2.022 176.155 174.600 -0.778 0.000 1.035 98 S CA 1.392 59.265 58.200 -0.545 0.000 1.018 98 S CB -0.303 62.588 63.200 -0.516 0.000 0.876 98 S HN 0.378 nan 8.310 nan 0.000 0.448 99 K N 1.104 121.193 120.400 -0.519 0.000 2.074 99 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 99 K C 2.320 178.755 176.600 -0.276 0.000 1.048 99 K CA 1.583 57.681 56.287 -0.316 0.000 0.926 99 K CB -0.273 32.150 32.500 -0.128 0.000 0.713 99 K HN 0.260 nan 8.250 nan 0.000 0.444 100 S N 1.074 116.530 115.700 -0.406 0.000 2.374 100 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 100 S C 1.891 176.367 174.600 -0.207 0.000 1.037 100 S CA 1.295 59.288 58.200 -0.345 0.000 1.024 100 S CB -0.204 62.692 63.200 -0.507 0.000 0.861 100 S HN 0.250 nan 8.310 nan 0.000 0.456 101 I N 0.577 121.011 120.570 -0.226 0.000 2.202 101 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 101 I C 2.143 178.294 176.117 0.057 0.000 1.091 101 I CA 1.376 62.623 61.300 -0.087 0.000 1.368 101 I CB -1.558 36.389 38.000 -0.089 0.000 1.058 101 I HN 0.258 nan 8.210 nan 0.000 0.410 102 Y N 1.673 121.948 120.300 -0.042 0.000 2.151 102 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 102 Y C 2.664 178.546 175.900 -0.030 0.000 1.166 102 Y CA 0.868 58.949 58.100 -0.031 0.000 1.163 102 Y CB -1.217 37.224 38.460 -0.031 0.000 0.974 102 Y HN 0.353 nan 8.280 nan 0.000 0.511 103 E N -0.250 120.016 120.200 0.111 0.000 2.106 103 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 103 E C 2.298 178.919 176.600 0.034 0.000 0.984 103 E CA 0.780 57.210 56.400 0.050 0.000 0.806 103 E CB -0.367 29.337 29.700 0.006 0.000 0.750 103 E HN 0.368 nan 8.360 nan 0.000 0.458 104 L N 0.520 121.761 121.223 0.029 0.000 2.046 104 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 104 L C 2.495 179.400 176.870 0.058 0.000 1.077 104 L CA 1.078 55.945 54.840 0.044 0.000 0.747 104 L CB -0.319 41.776 42.059 0.061 0.000 0.896 104 L HN 0.147 nan 8.230 nan 0.000 0.432 105 A N -0.284 122.579 122.820 0.073 0.000 1.883 105 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 105 A C 2.466 180.066 177.584 0.027 0.000 1.186 105 A CA 1.963 54.035 52.037 0.058 0.000 0.624 105 A CB -0.885 18.161 19.000 0.078 0.000 0.822 105 A HN 0.472 nan 8.150 nan 0.000 0.444 106 A N -0.599 122.238 122.820 0.029 0.000 1.883 106 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 106 A C 2.140 179.722 177.584 -0.004 0.000 1.186 106 A CA 1.824 53.865 52.037 0.006 0.000 0.624 106 A CB -0.724 18.282 19.000 0.011 0.000 0.822 106 A HN 0.722 nan 8.150 nan 0.000 0.444 107 L N -0.150 121.077 121.223 0.007 0.000 2.043 107 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 107 L C 2.690 179.556 176.870 -0.007 0.000 1.075 107 L CA 2.328 57.170 54.840 0.002 0.000 0.752 107 L CB -0.855 41.211 42.059 0.012 0.000 0.891 107 L HN 0.374 nan 8.230 nan 0.000 0.432 108 A N -1.009 121.810 122.820 -0.001 0.000 1.902 108 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 108 A C 2.180 179.716 177.584 -0.080 0.000 1.181 108 A CA 1.761 53.788 52.037 -0.017 0.000 0.623 108 A CB -0.632 18.374 19.000 0.010 0.000 0.818 108 A HN 0.594 nan 8.150 nan 0.000 0.443 109 E N -0.651 119.500 120.200 -0.082 0.000 2.077 109 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 109 E C 2.091 178.625 176.600 -0.111 0.000 0.989 109 E CA 1.086 57.410 56.400 -0.127 0.000 0.800 109 E CB -0.124 29.526 29.700 -0.083 0.000 0.746 109 E HN 0.710 nan 8.360 nan 0.000 0.452 110 E N 0.864 121.025 120.200 -0.065 0.000 2.085 110 E HA -0.219 4.131 4.350 -0.002 0.000 0.194 110 E C 1.327 177.898 176.600 -0.048 0.000 0.994 110 E CA 1.074 57.446 56.400 -0.047 0.000 0.801 110 E CB 0.115 29.800 29.700 -0.026 0.000 0.743 110 E HN 0.351 nan 8.360 nan 0.000 0.453 111 E N 0.156 120.326 120.200 -0.049 0.000 2.489 111 E HA -0.002 4.347 4.350 -0.002 0.000 0.193 111 E C -0.191 176.373 176.600 -0.060 0.000 1.057 111 E CA -0.019 56.359 56.400 -0.036 0.000 0.866 111 E CB 0.113 29.804 29.700 -0.016 0.000 0.916 111 E HN 0.133 nan 8.360 nan 0.000 0.500 112 K N 1.735 122.053 120.400 -0.137 0.000 3.096 112 K HA -0.158 4.161 4.320 -0.002 0.000 0.266 112 K C -0.434 176.042 176.600 -0.206 0.000 1.043 112 K CA 0.653 56.777 56.287 -0.272 0.000 0.758 112 K CB -1.059 31.370 32.500 -0.118 0.000 1.260 112 K HN 0.095 nan 8.250 nan 0.000 0.481 113 D N 0.183 120.497 120.400 -0.142 0.000 2.524 113 D HA 0.109 4.748 4.640 -0.002 0.000 0.222 113 D C 0.558 176.862 176.300 0.007 0.000 1.142 113 D CA -0.319 53.679 54.000 -0.004 0.000 0.973 113 D CB 0.053 40.870 40.800 0.029 0.000 1.025 113 D HN 0.203 nan 8.370 nan 0.000 0.519 114 Y N 1.121 121.460 120.300 0.065 0.000 2.224 114 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 114 Y C 2.602 178.556 175.900 0.091 0.000 1.146 114 Y CA 1.210 59.350 58.100 0.066 0.000 1.182 114 Y CB -0.004 38.488 38.460 0.054 0.000 0.983 114 Y HN 0.302 nan 8.280 nan 0.000 0.524 115 S N -0.743 115.121 115.700 0.273 0.000 2.353 115 S HA -0.209 4.260 4.470 -0.002 0.000 0.222 115 S C 2.035 176.782 174.600 0.244 0.000 1.035 115 S CA 1.897 60.254 58.200 0.261 0.000 1.025 115 S CB -0.889 62.473 63.200 0.269 0.000 0.902 115 S HN 0.455 nan 8.310 nan 0.000 0.440 116 T N 1.836 116.523 114.554 0.223 0.000 2.788 116 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 116 T C 1.917 176.678 174.700 0.103 0.000 1.044 116 T CA 1.551 63.707 62.100 0.094 0.000 1.139 116 T CB -0.223 68.730 68.868 0.141 0.000 0.867 116 T HN 0.267 nan 8.240 nan 0.000 0.454 117 R N 1.850 122.407 120.500 0.095 0.000 2.075 117 R HA 0.157 4.496 4.340 -0.002 0.000 0.232 117 R C 2.431 178.784 176.300 0.088 0.000 1.126 117 R CA 1.627 57.769 56.100 0.069 0.000 0.963 117 R CB -1.025 29.286 30.300 0.018 0.000 0.858 117 R HN 0.289 nan 8.270 nan 0.000 0.435 118 A N 0.258 123.154 122.820 0.126 0.000 1.917 118 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 118 A C 2.181 179.833 177.584 0.114 0.000 1.182 118 A CA 1.747 53.860 52.037 0.127 0.000 0.633 118 A CB -1.050 18.044 19.000 0.157 0.000 0.819 118 A HN 0.587 nan 8.150 nan 0.000 0.448 119 F N 0.265 120.166 119.950 -0.081 0.000 2.216 119 F HA -0.058 4.469 4.527 -0.001 0.000 0.300 119 F C 1.631 177.402 175.800 -0.050 0.000 1.085 119 F CA 1.543 59.435 58.000 -0.180 0.000 1.326 119 F CB -0.192 38.390 39.000 -0.697 0.000 1.027 119 F HN 0.122 nan 8.300 nan 0.000 0.497 120 L N 0.106 121.213 121.223 -0.193 0.000 2.395 120 L HA -0.077 4.262 4.340 -0.002 0.000 0.218 120 L C 2.246 179.091 176.870 -0.042 0.000 1.130 120 L CA 0.830 55.550 54.840 -0.199 0.000 0.826 120 L CB -0.644 41.405 42.059 -0.016 0.000 0.941 120 L HN 0.117 nan 8.230 nan 0.000 0.451 121 E N 0.015 120.206 120.200 -0.015 0.000 2.130 121 E HA -0.295 4.054 4.350 -0.002 0.000 0.196 121 E C 1.878 178.455 176.600 -0.038 0.000 0.998 121 E CA 1.623 58.023 56.400 0.001 0.000 0.806 121 E CB -0.245 29.469 29.700 0.024 0.000 0.738 121 E HN 0.437 nan 8.360 nan 0.000 0.459 122 W N -0.509 120.661 121.300 -0.216 0.000 2.335 122 W HA -0.185 4.474 4.660 -0.001 0.000 0.311 122 W C 1.676 177.957 176.519 -0.397 0.000 1.213 122 W CA 1.885 59.037 57.345 -0.321 0.000 1.274 122 W CB -0.478 28.720 29.460 -0.437 0.000 1.148 122 W HN 0.106 nan 8.180 nan 0.000 0.498 123 F N -0.227 119.635 119.950 -0.147 0.000 2.259 123 F HA -0.098 4.427 4.527 -0.002 0.000 0.298 123 F C 2.180 177.847 175.800 -0.222 0.000 1.088 123 F CA 1.232 59.109 58.000 -0.205 0.000 1.358 123 F CB -0.727 38.203 39.000 -0.117 0.000 1.040 123 F HN -0.211 nan 8.300 nan 0.000 0.505 124 I N 0.152 120.730 120.570 0.013 0.000 2.163 124 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 124 I C 2.077 178.141 176.117 -0.090 0.000 1.085 124 I CA 1.278 62.594 61.300 0.026 0.000 1.347 124 I CB -0.488 37.560 38.000 0.081 0.000 1.044 124 I HN 0.167 nan 8.210 nan 0.000 0.408 125 N N 0.407 118.970 118.700 -0.229 0.000 2.216 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.183 125 N C 1.828 177.110 175.510 -0.381 0.000 1.017 125 N CA 1.127 54.006 53.050 -0.285 0.000 0.861 125 N CB -0.267 38.014 38.487 -0.343 0.000 0.986 125 N HN 0.337 nan 8.380 nan 0.000 0.428 126 E N 1.520 121.336 120.200 -0.640 0.000 2.058 126 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 126 E C 1.707 178.140 176.600 -0.279 0.000 0.997 126 E CA 1.361 57.376 56.400 -0.641 0.000 0.801 126 E CB -0.109 28.945 29.700 -1.077 0.000 0.746 126 E HN 0.183 nan 8.360 nan 0.000 0.450 127 Q N -0.148 119.544 119.800 -0.180 0.000 2.226 127 Q HA -0.079 4.260 4.340 -0.002 0.000 0.204 127 Q C 2.342 178.336 176.000 -0.009 0.000 0.975 127 Q CA 1.146 56.919 55.803 -0.051 0.000 0.866 127 Q CB -0.270 28.442 28.738 -0.044 0.000 0.915 127 Q HN 0.296 nan 8.270 nan 0.000 0.440 128 V N 1.571 121.467 119.914 -0.031 0.000 2.332 128 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 128 V C 2.444 178.546 176.094 0.013 0.000 1.055 128 V CA 1.997 64.301 62.300 0.006 0.000 1.038 128 V CB -0.487 31.326 31.823 -0.018 0.000 0.651 128 V HN 0.389 nan 8.190 nan 0.000 0.450 129 E N 0.010 120.190 120.200 -0.032 0.000 2.072 129 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 129 E C 2.204 178.832 176.600 0.046 0.000 0.985 129 E CA 1.176 57.568 56.400 -0.014 0.000 0.801 129 E CB -0.050 29.607 29.700 -0.071 0.000 0.750 129 E HN 0.573 nan 8.360 nan 0.000 0.452 130 E N 0.977 121.212 120.200 0.059 0.000 2.038 130 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 130 E C 2.085 178.803 176.600 0.197 0.000 1.000 130 E CA 1.142 57.622 56.400 0.133 0.000 0.803 130 E CB -0.243 29.554 29.700 0.161 0.000 0.750 130 E HN 0.443 nan 8.360 nan 0.000 0.448 131 E N 0.492 120.811 120.200 0.198 0.000 2.047 131 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 131 E C 2.085 178.853 176.600 0.279 0.000 0.987 131 E CA 0.884 57.468 56.400 0.308 0.000 0.799 131 E CB -0.139 29.729 29.700 0.280 0.000 0.752 131 E HN 0.200 nan 8.360 nan 0.000 0.449 132 A N 1.462 124.387 122.820 0.175 0.000 1.927 132 A HA -0.276 4.043 4.320 -0.002 0.000 0.220 132 A C 2.349 179.990 177.584 0.094 0.000 1.185 132 A CA 2.443 54.543 52.037 0.105 0.000 0.639 132 A CB -0.748 18.292 19.000 0.068 0.000 0.820 132 A HN 0.369 nan 8.150 nan 0.000 0.451 133 S N -0.729 115.055 115.700 0.141 0.000 2.387 133 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 133 S C 1.731 176.457 174.600 0.209 0.000 1.026 133 S CA 1.196 59.501 58.200 0.176 0.000 0.972 133 S CB -0.836 62.508 63.200 0.241 0.000 0.814 133 S HN 0.266 nan 8.310 nan 0.000 0.477 134 V N 2.481 122.559 119.914 0.273 0.000 2.358 134 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 134 V C 2.739 178.891 176.094 0.097 0.000 1.047 134 V CA 2.162 64.646 62.300 0.307 0.000 1.035 134 V CB -0.831 31.227 31.823 0.390 0.000 0.658 134 V HN 0.493 nan 8.190 nan 0.000 0.452 135 K N 1.257 121.608 120.400 -0.081 0.000 2.057 135 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 135 K C 2.171 178.652 176.600 -0.199 0.000 1.049 135 K CA 1.876 57.944 56.287 -0.365 0.000 0.931 135 K CB -0.411 31.816 32.500 -0.455 0.000 0.714 135 K HN 0.428 nan 8.250 nan 0.000 0.440 136 K N 0.230 120.564 120.400 -0.111 0.000 2.097 136 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 136 K C 1.853 178.351 176.600 -0.171 0.000 1.049 136 K CA 1.744 57.964 56.287 -0.111 0.000 0.933 136 K CB -0.128 32.333 32.500 -0.066 0.000 0.717 136 K HN 0.241 nan 8.250 nan 0.000 0.442 137 I N 1.010 121.435 120.570 -0.242 0.000 2.500 137 I HA -0.186 3.983 4.170 -0.002 0.000 0.252 137 I C 2.317 178.160 176.117 -0.457 0.000 1.142 137 I CA 0.354 61.374 61.300 -0.468 0.000 1.451 137 I CB -0.070 37.426 38.000 -0.839 0.000 1.093 137 I HN 0.199 nan 8.210 nan 0.000 0.430 138 L N 0.763 121.818 121.223 -0.281 0.000 2.012 138 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 138 L C 2.060 178.864 176.870 -0.111 0.000 1.073 138 L CA 1.800 56.557 54.840 -0.139 0.000 0.748 138 L CB -0.354 41.664 42.059 -0.069 0.000 0.891 138 L HN 0.237 nan 8.230 nan 0.000 0.431 139 D N 0.117 120.446 120.400 -0.119 0.000 2.123 139 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 139 D C 2.164 178.460 176.300 -0.008 0.000 0.992 139 D CA 1.384 55.347 54.000 -0.061 0.000 0.833 139 D CB -0.076 40.677 40.800 -0.079 0.000 0.954 139 D HN 0.333 nan 8.370 nan 0.000 0.455 140 K N -0.061 120.311 120.400 -0.047 0.000 2.211 140 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 140 K C 2.125 178.754 176.600 0.048 0.000 1.050 140 K CA 0.382 56.693 56.287 0.040 0.000 0.945 140 K CB 0.015 32.489 32.500 -0.043 0.000 0.732 140 K HN 0.151 nan 8.250 nan 0.000 0.451 141 L N 0.614 121.815 121.223 -0.036 0.000 2.179 141 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 141 L C 2.182 179.060 176.870 0.013 0.000 1.096 141 L CA 1.029 55.856 54.840 -0.022 0.000 0.779 141 L CB -0.181 41.847 42.059 -0.051 0.000 0.922 141 L HN 0.059 nan 8.230 nan 0.000 0.443 142 K N -0.080 120.342 120.400 0.037 0.000 1.985 142 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 142 K C 2.063 178.710 176.600 0.078 0.000 1.047 142 K CA 1.651 57.972 56.287 0.056 0.000 0.932 142 K CB -0.383 32.155 32.500 0.064 0.000 0.716 142 K HN 0.079 nan 8.250 nan 0.000 0.439 143 F N 1.421 121.355 119.950 -0.027 0.000 2.287 143 F HA -0.168 4.358 4.527 -0.002 0.000 0.301 143 F C 1.375 177.165 175.800 -0.017 0.000 1.069 143 F CA 1.155 59.141 58.000 -0.023 0.000 1.372 143 F CB -0.090 38.891 39.000 -0.032 0.000 1.056 143 F HN -0.055 nan 8.300 nan 0.000 0.523 144 A N -0.206 122.505 122.820 -0.182 0.000 2.507 144 A HA 0.164 4.483 4.320 -0.002 0.000 0.270 144 A C 1.867 179.364 177.584 -0.146 0.000 1.318 144 A CA -0.077 51.816 52.037 -0.240 0.000 0.924 144 A CB -0.664 18.273 19.000 -0.104 0.000 1.061 144 A HN 0.400 nan 8.150 nan 0.000 0.516 145 K N 0.728 121.058 120.400 -0.118 0.000 1.977 145 K HA -0.206 4.114 4.320 -0.002 0.000 0.231 145 K C -0.155 176.412 176.600 -0.055 0.000 1.040 145 K CA 2.113 58.364 56.287 -0.059 0.000 1.029 145 K CB -0.126 32.347 32.500 -0.044 0.000 0.737 145 K HN 0.364 nan 8.250 nan 0.000 0.446 146 D N 0.411 120.771 120.400 -0.066 0.000 3.110 146 D HA 0.064 4.703 4.640 -0.002 0.000 0.254 146 D C -0.868 175.395 176.300 -0.062 0.000 1.283 146 D CA 0.304 54.273 54.000 -0.050 0.000 0.944 146 D CB 0.657 41.433 40.800 -0.041 0.000 1.066 146 D HN 0.039 nan 8.370 nan 0.000 0.496 147 S N 0.852 116.513 115.700 -0.065 0.000 2.488 147 S HA 0.251 4.720 4.470 -0.002 0.000 0.151 147 S C -1.956 172.621 174.600 -0.038 0.000 1.401 147 S CA -1.075 57.083 58.200 -0.069 0.000 1.221 147 S CB 0.933 64.061 63.200 -0.120 0.000 1.407 147 S HN -0.135 nan 8.310 nan 0.000 0.406 148 P HA -0.250 nan 4.420 nan 0.000 0.218 148 P C 1.790 179.116 177.300 0.043 0.000 1.154 148 P CA 1.398 64.504 63.100 0.010 0.000 0.872 148 P CB 0.018 31.715 31.700 -0.005 0.000 0.790 149 Q N -0.701 119.100 119.800 0.002 0.000 2.181 149 Q HA -0.136 4.203 4.340 -0.002 0.000 0.205 149 Q C 2.197 178.251 176.000 0.089 0.000 0.980 149 Q CA 1.381 57.193 55.803 0.014 0.000 0.862 149 Q CB -1.184 27.527 28.738 -0.045 0.000 0.905 149 Q HN 0.331 nan 8.270 nan 0.000 0.429 150 I N 0.608 121.198 120.570 0.034 0.000 2.193 150 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 150 I C 2.444 178.612 176.117 0.085 0.000 1.084 150 I CA 0.602 61.924 61.300 0.037 0.000 1.365 150 I CB -0.401 37.568 38.000 -0.050 0.000 1.064 150 I HN 0.113 nan 8.210 nan 0.000 0.410 151 L N 0.899 122.166 121.223 0.074 0.000 2.030 151 L HA -0.320 4.019 4.340 -0.002 0.000 0.222 151 L C 2.450 179.421 176.870 0.168 0.000 1.082 151 L CA 2.109 57.010 54.840 0.101 0.000 0.785 151 L CB -0.828 41.257 42.059 0.044 0.000 0.895 151 L HN 0.174 nan 8.230 nan 0.000 0.439 152 F N -0.839 119.126 119.950 0.026 0.000 2.120 152 F HA -0.310 4.216 4.527 -0.001 0.000 0.300 152 F C 2.326 178.145 175.800 0.032 0.000 1.095 152 F CA 2.176 60.194 58.000 0.031 0.000 1.249 152 F CB -0.177 38.828 39.000 0.009 0.000 0.995 152 F HN 0.097 nan 8.300 nan 0.000 0.480 153 M N -0.435 119.278 119.600 0.188 0.000 2.132 153 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 153 M C 2.240 178.518 176.300 -0.036 0.000 1.065 153 M CA 1.467 56.810 55.300 0.071 0.000 1.122 153 M CB -0.448 32.222 32.600 0.116 0.000 1.365 153 M HN 0.226 nan 8.290 nan 0.000 0.411 154 L N -0.164 121.051 121.223 -0.013 0.000 2.042 154 L HA -0.282 4.057 4.340 -0.002 0.000 0.210 154 L C 2.003 178.740 176.870 -0.222 0.000 1.076 154 L CA 1.615 56.388 54.840 -0.111 0.000 0.749 154 L CB -0.689 41.349 42.059 -0.035 0.000 0.893 154 L HN 0.345 nan 8.230 nan 0.000 0.432 155 D N 0.042 120.421 120.400 -0.034 0.000 2.116 155 D HA -0.269 4.370 4.640 -0.002 0.000 0.193 155 D C 2.214 178.382 176.300 -0.221 0.000 0.998 155 D CA 1.614 55.570 54.000 -0.074 0.000 0.836 155 D CB 0.099 40.898 40.800 -0.002 0.000 0.951 155 D HN 0.057 nan 8.370 nan 0.000 0.449 156 K N -0.048 120.201 120.400 -0.252 0.000 1.991 156 K HA -0.203 4.116 4.320 -0.002 0.000 0.212 156 K C 2.216 178.721 176.600 -0.158 0.000 1.049 156 K CA 1.569 57.730 56.287 -0.211 0.000 0.932 156 K CB -0.101 32.276 32.500 -0.206 0.000 0.717 156 K HN 0.232 nan 8.250 nan 0.000 0.441 157 E N 0.441 120.548 120.200 -0.155 0.000 2.086 157 E HA -0.232 4.117 4.350 -0.002 0.000 0.200 157 E C 1.923 178.436 176.600 -0.146 0.000 1.012 157 E CA 1.513 57.831 56.400 -0.136 0.000 0.812 157 E CB -0.121 29.490 29.700 -0.148 0.000 0.743 157 E HN 0.310 nan 8.360 nan 0.000 0.453 158 L N 0.851 121.924 121.223 -0.250 0.000 2.465 158 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 158 L C 2.474 179.307 176.870 -0.061 0.000 1.145 158 L CA 0.702 55.417 54.840 -0.209 0.000 0.834 158 L CB -0.394 41.317 42.059 -0.580 0.000 0.944 158 L HN 0.171 nan 8.230 nan 0.000 0.451 159 S N 0.068 115.711 115.700 -0.095 0.000 2.515 159 S HA -0.053 4.417 4.470 -0.002 0.000 0.231 159 S C 2.044 176.630 174.600 -0.023 0.000 0.987 159 S CA 0.611 58.783 58.200 -0.047 0.000 0.936 159 S CB -0.064 63.097 63.200 -0.065 0.000 0.766 159 S HN 0.337 nan 8.310 nan 0.000 0.528 160 A N 1.446 124.253 122.820 -0.022 0.000 2.067 160 A HA 0.106 4.425 4.320 -0.002 0.000 0.219 160 A C 1.525 179.102 177.584 -0.013 0.000 1.158 160 A CA 0.423 52.450 52.037 -0.017 0.000 0.661 160 A CB -0.403 18.587 19.000 -0.018 0.000 0.801 160 A HN 0.541 nan 8.150 nan 0.000 0.452 161 R N 0.483 120.986 120.500 0.005 0.000 2.196 161 R HA 0.510 4.849 4.340 -0.002 0.000 0.340 161 R C -0.723 175.548 176.300 -0.049 0.000 1.043 161 R CA 0.157 56.230 56.100 -0.046 0.000 0.883 161 R CB 0.446 30.683 30.300 -0.105 0.000 1.078 161 R HN 0.284 nan 8.270 nan 0.000 0.462 162 A N 6.318 129.103 122.820 -0.057 0.000 2.324 162 A HA 0.601 4.920 4.320 -0.002 0.000 0.330 162 A C -2.360 175.187 177.584 -0.062 0.000 1.165 162 A CA -1.793 50.220 52.037 -0.041 0.000 0.813 162 A CB 1.028 20.012 19.000 -0.027 0.000 1.197 162 A HN 0.580 nan 8.150 nan 0.000 0.484 163 P HA 0.283 nan 4.420 nan 0.000 0.275 163 P C -0.256 177.016 177.300 -0.047 0.000 1.228 163 P CA -0.145 62.921 63.100 -0.056 0.000 0.786 163 P CB 1.105 32.785 31.700 -0.033 0.000 0.927 164 K N 0.963 121.330 120.400 -0.056 0.000 2.305 164 K HA 0.063 4.382 4.320 -0.002 0.000 0.199 164 K C 1.804 178.381 176.600 -0.038 0.000 1.047 164 K CA 0.515 56.775 56.287 -0.046 0.000 0.976 164 K CB -0.494 31.976 32.500 -0.050 0.000 0.765 164 K HN 0.227 nan 8.250 nan 0.000 0.474 165 L N 1.040 122.238 121.223 -0.042 0.000 2.007 165 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 165 L C -1.563 175.292 176.870 -0.024 0.000 1.073 165 L CA 0.749 55.566 54.840 -0.039 0.000 0.744 165 L CB -0.874 41.154 42.059 -0.053 0.000 0.898 165 L HN -0.016 nan 8.230 nan 0.000 0.435 166 P HA 0.205 nan 4.420 nan 0.000 0.251 166 P C -0.136 177.161 177.300 -0.005 0.000 1.154 166 P CA 1.400 64.499 63.100 -0.002 0.000 0.805 166 P CB -0.520 31.186 31.700 0.009 0.000 0.759 167 G N 0.000 108.797 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925