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_T 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 L N 2.291 123.476 121.223 -0.064 0.000 2.305 2 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 2 L C 0.483 177.329 176.870 -0.040 0.000 1.013 2 L CA -0.634 54.173 54.840 -0.055 0.000 0.819 2 L CB 1.875 43.874 42.059 -0.099 0.000 1.227 2 L HN 0.264 nan 8.230 nan 0.000 0.417 3 S N 0.881 116.569 115.700 -0.020 0.000 2.584 3 S HA -0.013 4.457 4.470 -0.001 0.000 0.270 3 S C 1.023 175.608 174.600 -0.025 0.000 1.346 3 S CA -0.174 58.015 58.200 -0.018 0.000 1.018 3 S CB 1.140 64.335 63.200 -0.009 0.000 0.899 3 S HN 0.825 nan 8.310 nan 0.000 0.542 4 E N 1.528 121.713 120.200 -0.025 0.000 2.153 4 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 4 E C 2.119 178.706 176.600 -0.022 0.000 0.988 4 E CA 1.030 57.413 56.400 -0.028 0.000 0.811 4 E CB -0.123 29.562 29.700 -0.025 0.000 0.746 4 E HN 0.793 nan 8.360 nan 0.000 0.466 5 R N -0.329 120.162 120.500 -0.014 0.000 2.092 5 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 5 R C 2.340 178.637 176.300 -0.004 0.000 1.119 5 R CA 1.586 57.681 56.100 -0.009 0.000 0.970 5 R CB -0.141 30.155 30.300 -0.006 0.000 0.864 5 R HN 0.244 nan 8.270 nan 0.000 0.440 6 M N 0.278 119.878 119.600 0.001 0.000 2.156 6 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 6 M C 1.816 178.125 176.300 0.015 0.000 1.067 6 M CA 1.353 56.664 55.300 0.018 0.000 1.131 6 M CB -0.372 32.245 32.600 0.028 0.000 1.368 6 M HN 0.243 nan 8.290 nan 0.000 0.416 7 L N 0.265 121.479 121.223 -0.016 0.000 2.042 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 7 L C 2.260 179.112 176.870 -0.031 0.000 1.076 7 L CA 2.013 56.828 54.840 -0.041 0.000 0.749 7 L CB -0.857 41.157 42.059 -0.074 0.000 0.893 7 L HN 0.412 nan 8.230 nan 0.000 0.432 8 K N -1.039 119.346 120.400 -0.025 0.000 2.097 8 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 8 K C 1.989 178.577 176.600 -0.021 0.000 1.050 8 K CA 1.122 57.394 56.287 -0.024 0.000 0.938 8 K CB -0.161 32.327 32.500 -0.021 0.000 0.718 8 K HN 0.465 nan 8.250 nan 0.000 0.442 9 A N 1.137 123.952 122.820 -0.007 0.000 1.873 9 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 9 A C 2.072 179.652 177.584 -0.006 0.000 1.186 9 A CA 1.205 53.238 52.037 -0.006 0.000 0.616 9 A CB -0.586 18.424 19.000 0.015 0.000 0.823 9 A HN 0.273 nan 8.150 nan 0.000 0.442 10 L N -0.221 121.030 121.223 0.046 0.000 2.046 10 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 10 L C 2.396 179.267 176.870 0.002 0.000 1.077 10 L CA 1.164 56.073 54.840 0.116 0.000 0.747 10 L CB -0.636 41.547 42.059 0.208 0.000 0.896 10 L HN 0.385 nan 8.230 nan 0.000 0.432 11 N N 0.069 118.758 118.700 -0.018 0.000 2.104 11 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 11 N C 1.417 176.886 175.510 -0.069 0.000 1.024 11 N CA 1.549 54.577 53.050 -0.037 0.000 0.853 11 N CB -0.280 38.186 38.487 -0.035 0.000 1.008 11 N HN 0.343 nan 8.380 nan 0.000 0.424 12 D N 0.560 120.913 120.400 -0.077 0.000 2.144 12 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 12 D C 1.961 178.168 176.300 -0.156 0.000 0.984 12 D CA 0.869 54.818 54.000 -0.084 0.000 0.834 12 D CB -0.220 40.541 40.800 -0.065 0.000 0.955 12 D HN 0.202 nan 8.370 nan 0.000 0.465 13 Q N 0.576 120.207 119.800 -0.283 0.000 2.119 13 Q HA -0.031 4.308 4.340 -0.001 0.000 0.201 13 Q C 2.160 177.812 176.000 -0.579 0.000 0.972 13 Q CA 0.650 56.143 55.803 -0.517 0.000 0.847 13 Q CB -0.459 27.782 28.738 -0.827 0.000 0.903 13 Q HN 0.326 nan 8.270 nan 0.000 0.433 14 L N 0.515 121.453 121.223 -0.475 0.000 2.012 14 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 14 L C 2.273 179.112 176.870 -0.051 0.000 1.073 14 L CA 1.953 56.679 54.840 -0.189 0.000 0.748 14 L CB -0.533 41.534 42.059 0.012 0.000 0.891 14 L HN 0.445 nan 8.230 nan 0.000 0.431 15 N N 0.063 118.743 118.700 -0.034 0.000 2.166 15 N HA -0.241 4.499 4.740 -0.001 0.000 0.186 15 N C 1.949 177.512 175.510 0.089 0.000 1.019 15 N CA 1.321 54.392 53.050 0.036 0.000 0.856 15 N CB -0.051 38.452 38.487 0.027 0.000 0.993 15 N HN 0.389 nan 8.380 nan 0.000 0.426 16 R N 0.412 120.935 120.500 0.038 0.000 2.081 16 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 16 R C 1.967 178.395 176.300 0.213 0.000 1.131 16 R CA 1.080 57.264 56.100 0.140 0.000 0.960 16 R CB -0.069 30.244 30.300 0.021 0.000 0.856 16 R HN 0.343 nan 8.270 nan 0.000 0.436 17 E N 0.876 121.142 120.200 0.111 0.000 2.077 17 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 17 E C 2.185 178.914 176.600 0.214 0.000 0.989 17 E CA 0.949 57.475 56.400 0.210 0.000 0.800 17 E CB -0.230 29.606 29.700 0.226 0.000 0.746 17 E HN 0.354 nan 8.360 nan 0.000 0.452 18 L N 0.022 121.345 121.223 0.167 0.000 2.046 18 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 18 L C 2.643 179.619 176.870 0.177 0.000 1.077 18 L CA 1.425 56.351 54.840 0.143 0.000 0.747 18 L CB -0.553 41.568 42.059 0.102 0.000 0.896 18 L HN 0.137 nan 8.230 nan 0.000 0.432 19 Y N 0.613 120.986 120.300 0.122 0.000 2.224 19 Y HA -0.256 4.293 4.550 -0.002 0.000 0.289 19 Y C 2.728 178.682 175.900 0.089 0.000 1.146 19 Y CA 1.579 59.764 58.100 0.141 0.000 1.182 19 Y CB -0.228 38.315 38.460 0.138 0.000 0.983 19 Y HN 0.094 nan 8.280 nan 0.000 0.524 20 S N 0.586 116.320 115.700 0.057 0.000 2.383 20 S HA -0.273 4.197 4.470 -0.001 0.000 0.229 20 S C 2.295 176.798 174.600 -0.162 0.000 1.030 20 S CA 1.193 59.323 58.200 -0.117 0.000 1.002 20 S CB -0.896 62.516 63.200 0.353 0.000 0.829 20 S HN 0.655 nan 8.310 nan 0.000 0.467 21 A N 0.655 123.509 122.820 0.057 0.000 1.877 21 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 21 A C 2.018 179.675 177.584 0.122 0.000 1.186 21 A CA 1.463 53.574 52.037 0.123 0.000 0.620 21 A CB -0.936 18.124 19.000 0.099 0.000 0.822 21 A HN 0.505 nan 8.150 nan 0.000 0.443 22 Y N -0.227 120.003 120.300 -0.117 0.000 2.242 22 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 22 Y C 2.067 177.849 175.900 -0.196 0.000 1.137 22 Y CA 1.086 59.149 58.100 -0.061 0.000 1.181 22 Y CB -0.464 37.963 38.460 -0.054 0.000 0.989 22 Y HN 0.274 nan 8.280 nan 0.000 0.527 23 L N -0.701 120.195 121.223 -0.545 0.000 1.994 23 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 23 L C 1.954 178.589 176.870 -0.391 0.000 1.071 23 L CA 1.981 56.429 54.840 -0.653 0.000 0.745 23 L CB -1.271 40.146 42.059 -1.070 0.000 0.892 23 L HN 0.173 nan 8.230 nan 0.000 0.431 24 Y N -1.748 118.507 120.300 -0.075 0.000 2.333 24 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 24 Y C 2.295 178.299 175.900 0.173 0.000 1.144 24 Y CA 1.105 59.225 58.100 0.033 0.000 1.228 24 Y CB -0.940 37.545 38.460 0.041 0.000 0.985 24 Y HN 0.238 nan 8.280 nan 0.000 0.542 25 F N 0.422 120.423 119.950 0.085 0.000 2.163 25 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 25 F C 2.321 178.149 175.800 0.048 0.000 1.094 25 F CA 0.676 58.727 58.000 0.085 0.000 1.290 25 F CB -0.900 38.160 39.000 0.100 0.000 1.017 25 F HN -0.016 nan 8.300 nan 0.000 0.483 26 A N 0.470 123.258 122.820 -0.053 0.000 1.908 26 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 26 A C 2.338 180.013 177.584 0.153 0.000 1.181 26 A CA 2.124 54.120 52.037 -0.069 0.000 0.627 26 A CB -0.834 18.141 19.000 -0.042 0.000 0.818 26 A HN 0.464 nan 8.150 nan 0.000 0.445 27 M N -0.678 119.013 119.600 0.152 0.000 2.159 27 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 27 M C 2.555 179.081 176.300 0.377 0.000 1.063 27 M CA 1.300 56.670 55.300 0.117 0.000 1.110 27 M CB -0.524 32.059 32.600 -0.029 0.000 1.374 27 M HN 0.498 nan 8.290 nan 0.000 0.411 28 A N 0.735 123.780 122.820 0.374 0.000 1.892 28 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 28 A C 2.390 180.122 177.584 0.247 0.000 1.188 28 A CA 2.262 54.529 52.037 0.383 0.000 0.631 28 A CB -1.000 18.217 19.000 0.361 0.000 0.822 28 A HN 0.518 nan 8.150 nan 0.000 0.447 29 A N -1.622 121.247 122.820 0.082 0.000 1.898 29 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 29 A C 2.135 179.773 177.584 0.090 0.000 1.181 29 A CA 1.690 53.729 52.037 0.004 0.000 0.620 29 A CB -0.868 18.044 19.000 -0.148 0.000 0.819 29 A HN 0.764 nan 8.150 nan 0.000 0.442 30 Y N -0.170 120.138 120.300 0.012 0.000 2.053 30 Y HA -0.278 4.271 4.550 -0.001 0.000 0.277 30 Y C 1.957 177.815 175.900 -0.070 0.000 1.159 30 Y CA 2.105 60.181 58.100 -0.039 0.000 1.125 30 Y CB -0.777 37.675 38.460 -0.013 0.000 0.969 30 Y HN 0.266 nan 8.280 nan 0.000 0.492 31 F N 0.619 120.558 119.950 -0.018 0.000 2.161 31 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 31 F C 2.491 178.244 175.800 -0.079 0.000 1.089 31 F CA 1.876 59.803 58.000 -0.122 0.000 1.282 31 F CB -0.911 38.150 39.000 0.101 0.000 1.010 31 F HN 0.122 nan 8.300 nan 0.000 0.485 32 E N 0.268 120.563 120.200 0.159 0.000 2.110 32 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 32 E C 1.767 178.380 176.600 0.023 0.000 0.988 32 E CA 1.512 57.970 56.400 0.096 0.000 0.804 32 E CB -0.277 29.476 29.700 0.087 0.000 0.745 32 E HN 0.377 nan 8.360 nan 0.000 0.458 33 D N -1.183 119.200 120.400 -0.027 0.000 2.178 33 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 33 D C 1.288 177.538 176.300 -0.083 0.000 0.974 33 D CA 0.568 54.536 54.000 -0.052 0.000 0.841 33 D CB 0.048 40.813 40.800 -0.059 0.000 0.953 33 D HN 0.137 nan 8.370 nan 0.000 0.478 34 L N -0.188 120.943 121.223 -0.154 0.000 2.552 34 L HA 0.272 4.611 4.340 -0.001 0.000 0.227 34 L C 1.989 178.832 176.870 -0.045 0.000 1.146 34 L CA 1.291 56.047 54.840 -0.140 0.000 0.858 34 L CB -0.675 41.233 42.059 -0.253 0.000 0.969 34 L HN 0.363 nan 8.230 nan 0.000 0.451 35 G N -0.572 108.224 108.800 -0.007 0.000 2.162 35 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 35 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 35 G C 0.522 175.449 174.900 0.045 0.000 0.976 35 G CA 0.256 45.371 45.100 0.025 0.000 0.655 35 G HN 0.322 nan 8.290 nan 0.000 0.533 36 L N 1.027 122.288 121.223 0.063 0.000 2.399 36 L HA 0.297 4.636 4.340 -0.001 0.000 0.257 36 L C 1.665 178.624 176.870 0.149 0.000 1.236 36 L CA -0.319 54.583 54.840 0.102 0.000 1.144 36 L CB 0.134 42.232 42.059 0.064 0.000 1.379 36 L HN 0.253 nan 8.230 nan 0.000 0.414 37 E N 1.701 121.959 120.200 0.097 0.000 2.209 37 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 37 E C 2.033 178.691 176.600 0.096 0.000 0.993 37 E CA 1.151 57.606 56.400 0.093 0.000 0.819 37 E CB 0.145 29.875 29.700 0.049 0.000 0.745 37 E HN 0.873 nan 8.360 nan 0.000 0.477 38 G N 0.756 109.603 108.800 0.078 0.000 2.453 38 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.215 38 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.215 38 G C 1.182 176.108 174.900 0.043 0.000 1.201 38 G CA 0.477 45.589 45.100 0.020 0.000 0.784 38 G HN 0.142 nan 8.290 nan 0.000 0.545 39 F N 1.926 121.770 119.950 -0.178 0.000 2.216 39 F HA 0.093 4.619 4.527 -0.001 0.000 0.300 39 F C 3.033 178.772 175.800 -0.103 0.000 1.085 39 F CA 0.724 58.514 58.000 -0.349 0.000 1.326 39 F CB -0.465 37.889 39.000 -1.076 0.000 1.027 39 F HN 0.243 nan 8.300 nan 0.000 0.497 40 A N 0.416 123.382 122.820 0.242 0.000 1.883 40 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 40 A C 2.208 179.945 177.584 0.254 0.000 1.186 40 A CA 2.090 54.310 52.037 0.306 0.000 0.624 40 A CB -0.848 18.307 19.000 0.258 0.000 0.822 40 A HN 0.339 nan 8.150 nan 0.000 0.444 41 N N -1.598 117.214 118.700 0.185 0.000 2.166 41 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 41 N C 1.432 177.020 175.510 0.130 0.000 1.019 41 N CA 1.349 54.481 53.050 0.136 0.000 0.856 41 N CB -0.554 37.983 38.487 0.083 0.000 0.993 41 N HN 0.752 nan 8.380 nan 0.000 0.426 42 W N 1.391 122.677 121.300 -0.024 0.000 2.321 42 W HA -0.088 4.572 4.660 -0.001 0.000 0.306 42 W C 2.122 178.637 176.519 -0.006 0.000 1.217 42 W CA 1.266 58.581 57.345 -0.051 0.000 1.257 42 W CB -0.009 29.378 29.460 -0.122 0.000 1.145 42 W HN -0.016 nan 8.180 nan 0.000 0.509 43 M N -0.177 119.630 119.600 0.345 0.000 2.288 43 M HA -0.086 4.393 4.480 -0.001 0.000 0.266 43 M C 1.796 178.189 176.300 0.154 0.000 1.072 43 M CA 1.495 56.969 55.300 0.290 0.000 1.132 43 M CB -1.020 31.855 32.600 0.457 0.000 1.386 43 M HN -0.044 nan 8.290 nan 0.000 0.432 44 K N 0.320 120.814 120.400 0.158 0.000 2.057 44 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 44 K C 2.059 178.641 176.600 -0.030 0.000 1.049 44 K CA 1.541 57.897 56.287 0.115 0.000 0.931 44 K CB -0.252 32.323 32.500 0.125 0.000 0.714 44 K HN 0.278 nan 8.250 nan 0.000 0.440 45 A N 0.812 123.557 122.820 -0.125 0.000 1.902 45 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 45 A C 2.152 179.552 177.584 -0.307 0.000 1.181 45 A CA 1.566 53.464 52.037 -0.232 0.000 0.623 45 A CB -0.479 18.326 19.000 -0.325 0.000 0.818 45 A HN 0.222 nan 8.150 nan 0.000 0.443 46 Q N -0.093 119.453 119.800 -0.424 0.000 2.170 46 Q HA -0.017 4.323 4.340 -0.001 0.000 0.203 46 Q C 1.990 177.890 176.000 -0.165 0.000 0.976 46 Q CA 1.912 57.445 55.803 -0.451 0.000 0.858 46 Q CB -0.593 27.729 28.738 -0.693 0.000 0.907 46 Q HN 0.573 nan 8.270 nan 0.000 0.433 47 A N 0.173 122.981 122.820 -0.019 0.000 1.873 47 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 47 A C 1.972 179.545 177.584 -0.018 0.000 1.186 47 A CA 1.507 53.595 52.037 0.085 0.000 0.616 47 A CB -0.569 18.491 19.000 0.100 0.000 0.823 47 A HN 0.505 nan 8.150 nan 0.000 0.442 48 E N -0.599 119.553 120.200 -0.080 0.000 2.085 48 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 48 E C 2.051 178.585 176.600 -0.111 0.000 0.994 48 E CA 1.291 57.633 56.400 -0.096 0.000 0.801 48 E CB -0.130 29.508 29.700 -0.104 0.000 0.743 48 E HN 0.738 nan 8.360 nan 0.000 0.453 49 E N 0.275 120.382 120.200 -0.155 0.000 2.110 49 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 49 E C 1.904 178.268 176.600 -0.394 0.000 0.988 49 E CA 0.846 57.108 56.400 -0.230 0.000 0.804 49 E CB 0.208 29.768 29.700 -0.234 0.000 0.745 49 E HN 0.184 nan 8.360 nan 0.000 0.458 50 E N 0.380 120.449 120.200 -0.219 0.000 2.106 50 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 50 E C 2.210 178.821 176.600 0.018 0.000 0.984 50 E CA 0.629 56.972 56.400 -0.094 0.000 0.806 50 E CB -0.231 29.570 29.700 0.168 0.000 0.750 50 E HN 0.413 nan 8.360 nan 0.000 0.458 51 I N 1.087 121.661 120.570 0.006 0.000 2.208 51 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 51 I C 2.511 178.658 176.117 0.051 0.000 1.097 51 I CA 1.360 62.678 61.300 0.030 0.000 1.363 51 I CB -0.671 37.319 38.000 -0.016 0.000 1.051 51 I HN 0.122 nan 8.210 nan 0.000 0.413 52 G N 0.033 108.830 108.800 -0.005 0.000 2.469 52 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 52 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 52 G C 1.373 176.398 174.900 0.209 0.000 1.150 52 G CA 1.168 46.291 45.100 0.038 0.000 0.763 52 G HN 0.488 nan 8.290 nan 0.000 0.561 53 H N 0.501 119.744 119.070 0.288 0.000 2.321 53 H HA 0.054 4.609 4.556 -0.001 0.000 0.300 53 H C 3.030 178.695 175.328 0.561 0.000 1.087 53 H CA 0.585 56.953 56.048 0.532 0.000 1.319 53 H CB 0.011 30.174 29.762 0.669 0.000 1.379 53 H HN 0.435 nan 8.280 nan 0.000 0.501 54 A N 1.310 124.417 122.820 0.479 0.000 1.892 54 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 54 A C 2.370 180.190 177.584 0.394 0.000 1.188 54 A CA 1.554 53.819 52.037 0.380 0.000 0.631 54 A CB -0.904 18.228 19.000 0.219 0.000 0.822 54 A HN 0.305 nan 8.150 nan 0.000 0.447 55 L N -1.345 120.035 121.223 0.262 0.000 2.131 55 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 55 L C 2.816 179.856 176.870 0.283 0.000 1.092 55 L CA 1.274 56.225 54.840 0.186 0.000 0.759 55 L CB -0.431 41.651 42.059 0.038 0.000 0.903 55 L HN 0.359 nan 8.230 nan 0.000 0.435 56 R N -0.809 119.883 120.500 0.321 0.000 2.096 56 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 56 R C 2.240 178.797 176.300 0.428 0.000 1.127 56 R CA 1.403 57.691 56.100 0.314 0.000 0.968 56 R CB -0.308 30.113 30.300 0.201 0.000 0.861 56 R HN 0.213 nan 8.270 nan 0.000 0.440 57 F N -0.867 119.363 119.950 0.467 0.000 2.128 57 F HA -0.193 4.333 4.527 -0.002 0.000 0.295 57 F C 2.285 178.223 175.800 0.230 0.000 1.100 57 F CA 1.199 59.399 58.000 0.333 0.000 1.260 57 F CB -0.630 38.503 39.000 0.221 0.000 1.009 57 F HN -0.010 nan 8.300 nan 0.000 0.476 58 Y N 1.667 122.157 120.300 0.317 0.000 2.114 58 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 58 Y C 2.248 178.284 175.900 0.226 0.000 1.165 58 Y CA 1.986 60.231 58.100 0.241 0.000 1.148 58 Y CB -0.760 37.840 38.460 0.233 0.000 0.972 58 Y HN -0.018 nan 8.280 nan 0.000 0.504 59 N N -0.848 118.139 118.700 0.478 0.000 2.188 59 N HA -0.224 4.516 4.740 -0.001 0.000 0.184 59 N C 1.753 177.332 175.510 0.116 0.000 1.018 59 N CA 1.616 54.850 53.050 0.307 0.000 0.858 59 N CB -1.060 37.569 38.487 0.237 0.000 0.989 59 N HN 0.532 nan 8.380 nan 0.000 0.426 60 Y N 1.801 122.020 120.300 -0.135 0.000 2.145 60 Y HA -0.035 4.516 4.550 0.001 0.000 0.286 60 Y C 2.215 177.924 175.900 -0.319 0.000 1.145 60 Y CA 1.125 58.981 58.100 -0.408 0.000 1.148 60 Y CB -0.499 37.218 38.460 -1.239 0.000 0.981 60 Y HN -0.056 nan 8.280 nan 0.000 0.507 61 I N -0.943 119.404 120.570 -0.373 0.000 2.163 61 I HA -0.401 3.768 4.170 -0.001 0.000 0.243 61 I C 1.894 177.673 176.117 -0.565 0.000 1.085 61 I CA 1.826 62.829 61.300 -0.494 0.000 1.347 61 I CB -0.610 37.148 38.000 -0.403 0.000 1.044 61 I HN 0.195 nan 8.210 nan 0.000 0.408 62 Y N 0.599 120.715 120.300 -0.307 0.000 2.352 62 Y HA -0.223 4.325 4.550 -0.004 0.000 0.292 62 Y C 2.257 178.022 175.900 -0.225 0.000 1.136 62 Y CA 1.167 59.112 58.100 -0.257 0.000 1.227 62 Y CB -0.478 37.836 38.460 -0.244 0.000 0.991 62 Y HN 0.186 nan 8.280 nan 0.000 0.545 63 D N -0.452 119.867 120.400 -0.135 0.000 2.178 63 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 63 D C 1.674 177.829 176.300 -0.242 0.000 0.974 63 D CA 0.930 54.841 54.000 -0.148 0.000 0.841 63 D CB -0.013 40.709 40.800 -0.130 0.000 0.953 63 D HN 0.101 nan 8.370 nan 0.000 0.478 64 R N 0.524 120.756 120.500 -0.446 0.000 2.335 64 R HA 0.084 4.424 4.340 -0.001 0.000 0.223 64 R C 0.314 176.458 176.300 -0.259 0.000 0.940 64 R CA -0.126 55.736 56.100 -0.397 0.000 1.086 64 R CB -0.958 28.976 30.300 -0.610 0.000 1.073 64 R HN 0.093 nan 8.270 nan 0.000 0.504 65 N N -0.803 117.773 118.700 -0.206 0.000 2.829 65 N HA -0.142 4.597 4.740 -0.001 0.000 0.250 65 N C 0.150 175.549 175.510 -0.184 0.000 1.090 65 N CA 1.036 54.003 53.050 -0.137 0.000 0.781 65 N CB -0.857 37.575 38.487 -0.091 0.000 1.124 65 N HN 0.471 nan 8.380 nan 0.000 0.559 66 G N -0.366 108.246 108.800 -0.312 0.000 2.583 66 G HA2 0.655 4.615 3.960 -0.001 0.000 0.280 66 G HA3 0.655 4.615 3.960 -0.001 0.000 0.280 66 G C -0.566 174.012 174.900 -0.536 0.000 1.376 66 G CA -0.327 44.564 45.100 -0.348 0.000 1.043 66 G HN 0.368 nan 8.290 nan 0.000 0.538 67 R N -1.090 119.119 120.500 -0.484 0.000 2.538 67 R HA 0.474 4.813 4.340 -0.001 0.000 0.292 67 R C -1.148 174.919 176.300 -0.390 0.000 1.008 67 R CA -0.477 55.352 56.100 -0.453 0.000 0.896 67 R CB 1.562 31.764 30.300 -0.163 0.000 1.187 67 R HN 0.347 nan 8.270 nan 0.000 0.440 68 V N 3.871 123.538 119.914 -0.411 0.000 2.614 68 V HA 0.237 4.357 4.120 -0.001 0.000 0.291 68 V C 0.143 176.218 176.094 -0.032 0.000 1.049 68 V CA 0.029 62.227 62.300 -0.171 0.000 1.038 68 V CB 1.230 33.026 31.823 -0.044 0.000 0.980 68 V HN 0.797 nan 8.190 nan 0.000 0.481 69 E N 4.600 124.790 120.200 -0.018 0.000 2.185 69 E HA 0.497 4.846 4.350 -0.001 0.000 0.261 69 E C -1.216 175.402 176.600 0.029 0.000 0.879 69 E CA -0.670 55.736 56.400 0.010 0.000 0.756 69 E CB 1.200 30.895 29.700 -0.009 0.000 1.152 69 E HN 0.621 nan 8.360 nan 0.000 0.416 70 L N 4.020 125.272 121.223 0.047 0.000 2.349 70 L HA 0.393 4.732 4.340 -0.001 0.000 0.275 70 L C 0.063 176.950 176.870 0.029 0.000 1.115 70 L CA -0.462 54.407 54.840 0.048 0.000 0.820 70 L CB 0.660 42.756 42.059 0.060 0.000 1.135 70 L HN 0.537 nan 8.230 nan 0.000 0.445 71 D N 0.417 120.832 120.400 0.024 0.000 2.467 71 D HA 0.287 4.926 4.640 -0.001 0.000 0.245 71 D C -0.358 175.953 176.300 0.019 0.000 1.038 71 D CA -0.576 53.433 54.000 0.016 0.000 1.038 71 D CB 1.320 42.126 40.800 0.010 0.000 1.278 71 D HN 0.541 nan 8.370 nan 0.000 0.564 72 E N -0.329 119.880 120.200 0.015 0.000 2.409 72 E HA 0.300 4.650 4.350 -0.001 0.000 0.257 72 E C -0.463 176.157 176.600 0.033 0.000 1.150 72 E CA -0.067 56.343 56.400 0.018 0.000 0.942 72 E CB 0.587 30.297 29.700 0.017 0.000 0.979 72 E HN 0.287 nan 8.360 nan 0.000 0.447 73 I N 2.525 123.122 120.570 0.046 0.000 2.382 73 I HA 0.263 4.432 4.170 -0.001 0.000 0.285 73 I C -2.046 174.184 176.117 0.187 0.000 1.007 73 I CA -2.506 58.862 61.300 0.114 0.000 1.142 73 I CB 1.394 39.420 38.000 0.044 0.000 1.289 73 I HN 0.526 nan 8.210 nan 0.000 0.453 74 P HA 0.005 nan 4.420 nan 0.000 0.269 74 P C -0.540 176.950 177.300 0.317 0.000 1.215 74 P CA -0.461 62.716 63.100 0.128 0.000 0.780 74 P CB 0.667 32.322 31.700 -0.074 0.000 0.898 75 K N 3.403 123.929 120.400 0.210 0.000 2.453 75 K HA 0.092 4.411 4.320 -0.001 0.000 0.280 75 K C -1.879 174.819 176.600 0.163 0.000 1.045 75 K CA -1.028 55.368 56.287 0.181 0.000 1.059 75 K CB -0.261 32.285 32.500 0.077 0.000 0.901 75 K HN 0.337 nan 8.250 nan 0.000 0.475 76 P HA 0.320 nan 4.420 nan 0.000 0.278 76 P C -2.670 174.579 177.300 -0.085 0.000 1.258 76 P CA -1.746 61.396 63.100 0.071 0.000 0.811 76 P CB 0.052 31.654 31.700 -0.163 0.000 1.063 77 P HA 0.084 nan 4.420 nan 0.000 0.267 77 P C 0.774 177.757 177.300 -0.529 0.000 1.200 77 P CA 0.054 62.905 63.100 -0.415 0.000 0.772 77 P CB 0.549 31.837 31.700 -0.688 0.000 0.855 78 K N 0.964 121.052 120.400 -0.521 0.000 2.314 78 K HA 0.031 4.350 4.320 -0.001 0.000 0.198 78 K C 0.263 176.547 176.600 -0.527 0.000 1.045 78 K CA 0.828 56.880 56.287 -0.393 0.000 0.988 78 K CB 0.390 32.742 32.500 -0.248 0.000 0.783 78 K HN 0.466 nan 8.250 nan 0.000 0.484 79 E N -0.636 118.972 120.200 -0.987 0.000 2.366 79 E HA 0.238 4.587 4.350 -0.001 0.000 0.278 79 E C -1.802 174.068 176.600 -1.217 0.000 0.923 79 E CA -0.880 55.052 56.400 -0.781 0.000 0.761 79 E CB 1.262 30.725 29.700 -0.395 0.000 1.231 79 E HN 0.080 nan 8.360 nan 0.000 0.443 80 W N 2.105 122.940 121.300 -0.775 0.000 2.950 80 W HA 0.209 4.868 4.660 -0.002 0.000 0.340 80 W C 0.912 177.269 176.519 -0.271 0.000 1.139 80 W CA -0.462 56.538 57.345 -0.576 0.000 1.188 80 W CB 1.773 30.804 29.460 -0.714 0.000 1.426 80 W HN 0.803 nan 8.180 nan 0.000 0.531 81 E N 1.191 121.439 120.200 0.080 0.000 2.204 81 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 81 E C 0.462 177.163 176.600 0.168 0.000 0.990 81 E CA 1.554 58.012 56.400 0.096 0.000 0.821 81 E CB 0.349 30.091 29.700 0.070 0.000 0.750 81 E HN 0.342 nan 8.360 nan 0.000 0.477 82 S N -2.686 113.148 115.700 0.224 0.000 2.611 82 S HA 0.209 4.678 4.470 -0.001 0.000 0.270 82 S C -2.603 172.164 174.600 0.278 0.000 1.131 82 S CA -1.036 57.313 58.200 0.247 0.000 0.826 82 S CB 1.394 64.683 63.200 0.148 0.000 1.095 82 S HN -0.230 nan 8.310 nan 0.000 0.461 83 P HA -0.107 nan 4.420 nan 0.000 0.216 83 P C 1.790 179.303 177.300 0.355 0.000 1.157 83 P CA 1.031 64.344 63.100 0.355 0.000 0.880 83 P CB -0.056 31.728 31.700 0.139 0.000 0.791 84 L N -0.122 121.230 121.223 0.215 0.000 2.012 84 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 84 L C 1.947 178.940 176.870 0.205 0.000 1.073 84 L CA 2.130 57.085 54.840 0.192 0.000 0.748 84 L CB -1.144 40.990 42.059 0.125 0.000 0.891 84 L HN -0.174 nan 8.230 nan 0.000 0.431 85 K N -0.187 120.314 120.400 0.169 0.000 2.097 85 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 85 K C 2.096 178.730 176.600 0.056 0.000 1.050 85 K CA 1.230 57.606 56.287 0.148 0.000 0.938 85 K CB -0.613 31.986 32.500 0.165 0.000 0.718 85 K HN 0.497 nan 8.250 nan 0.000 0.442 86 A N 0.807 123.593 122.820 -0.057 0.000 1.908 86 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 86 A C 2.070 179.495 177.584 -0.265 0.000 1.181 86 A CA 1.285 52.993 52.037 -0.548 0.000 0.627 86 A CB -0.709 17.981 19.000 -0.516 0.000 0.818 86 A HN 0.199 nan 8.150 nan 0.000 0.445 87 F N -0.112 119.848 119.950 0.018 0.000 2.206 87 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 87 F C 2.417 178.276 175.800 0.098 0.000 1.090 87 F CA 1.591 59.636 58.000 0.076 0.000 1.323 87 F CB -0.154 38.895 39.000 0.081 0.000 1.028 87 F HN 0.284 nan 8.300 nan 0.000 0.492 88 E N 0.005 120.346 120.200 0.236 0.000 2.118 88 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 88 E C 2.311 179.040 176.600 0.215 0.000 0.992 88 E CA 1.093 57.633 56.400 0.232 0.000 0.804 88 E CB -0.258 29.555 29.700 0.188 0.000 0.741 88 E HN 0.411 nan 8.360 nan 0.000 0.458 89 A N 1.138 124.021 122.820 0.105 0.000 1.897 89 A HA -0.002 4.317 4.320 -0.001 0.000 0.215 89 A C 2.363 180.019 177.584 0.121 0.000 1.181 89 A CA 1.320 53.417 52.037 0.100 0.000 0.620 89 A CB -0.544 18.490 19.000 0.057 0.000 0.821 89 A HN 0.290 nan 8.150 nan 0.000 0.443 90 A N -1.177 121.664 122.820 0.036 0.000 1.892 90 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 90 A C 2.171 179.963 177.584 0.346 0.000 1.188 90 A CA 1.892 54.033 52.037 0.174 0.000 0.631 90 A CB -0.887 18.073 19.000 -0.068 0.000 0.822 90 A HN 0.660 nan 8.150 nan 0.000 0.447 91 Y N 0.458 120.854 120.300 0.159 0.000 2.200 91 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 91 Y C 2.412 178.415 175.900 0.172 0.000 1.137 91 Y CA 1.820 60.024 58.100 0.174 0.000 1.163 91 Y CB -0.417 38.137 38.460 0.157 0.000 0.988 91 Y HN 0.562 nan 8.280 nan 0.000 0.518 92 E N -1.330 118.989 120.200 0.197 0.000 2.110 92 E HA -0.330 4.019 4.350 -0.001 0.000 0.193 92 E C 1.997 178.679 176.600 0.136 0.000 0.988 92 E CA 1.541 57.999 56.400 0.097 0.000 0.804 92 E CB -0.397 29.378 29.700 0.126 0.000 0.745 92 E HN 0.669 nan 8.360 nan 0.000 0.458 93 H N 0.518 119.676 119.070 0.146 0.000 2.357 93 H HA -0.035 4.520 4.556 -0.001 0.000 0.301 93 H C 1.946 177.434 175.328 0.267 0.000 1.082 93 H CA 1.843 58.016 56.048 0.207 0.000 1.342 93 H CB 0.239 30.105 29.762 0.172 0.000 1.389 93 H HN 0.127 nan 8.280 nan 0.000 0.511 94 E N 0.636 120.969 120.200 0.221 0.000 2.150 94 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 94 E C 2.070 178.661 176.600 -0.016 0.000 0.985 94 E CA 0.638 57.122 56.400 0.140 0.000 0.814 94 E CB 0.005 29.845 29.700 0.234 0.000 0.752 94 E HN 0.532 nan 8.360 nan 0.000 0.466 95 K N 0.159 120.516 120.400 -0.071 0.000 2.057 95 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 95 K C 2.087 178.648 176.600 -0.064 0.000 1.049 95 K CA 1.084 57.304 56.287 -0.112 0.000 0.931 95 K CB -0.334 32.058 32.500 -0.181 0.000 0.714 95 K HN 0.059 nan 8.250 nan 0.000 0.440 96 F N 2.265 122.108 119.950 -0.179 0.000 2.069 96 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 96 F C 1.907 177.572 175.800 -0.225 0.000 1.113 96 F CA 1.380 59.268 58.000 -0.186 0.000 1.214 96 F CB -0.208 38.673 39.000 -0.198 0.000 0.978 96 F HN -0.108 nan 8.300 nan 0.000 0.474 97 I N 0.208 120.554 120.570 -0.374 0.000 2.208 97 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 97 I C 2.446 178.330 176.117 -0.388 0.000 1.097 97 I CA 1.648 62.705 61.300 -0.405 0.000 1.363 97 I CB -1.697 36.217 38.000 -0.143 0.000 1.051 97 I HN 0.197 nan 8.210 nan 0.000 0.413 98 S N 0.531 116.024 115.700 -0.345 0.000 2.382 98 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 98 S C 1.993 175.997 174.600 -0.992 0.000 1.027 98 S CA 1.265 59.132 58.200 -0.555 0.000 0.991 98 S CB -0.245 62.737 63.200 -0.364 0.000 0.823 98 S HN 0.405 nan 8.310 nan 0.000 0.469 99 K N 1.451 121.494 120.400 -0.595 0.000 2.032 99 K HA -0.098 4.222 4.320 -0.001 0.000 0.209 99 K C 2.258 178.628 176.600 -0.383 0.000 1.048 99 K CA 1.573 57.624 56.287 -0.393 0.000 0.927 99 K CB -0.260 32.136 32.500 -0.173 0.000 0.712 99 K HN 0.227 nan 8.250 nan 0.000 0.441 100 S N 1.097 116.509 115.700 -0.479 0.000 2.374 100 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 100 S C 1.861 176.298 174.600 -0.273 0.000 1.037 100 S CA 1.348 59.304 58.200 -0.407 0.000 1.024 100 S CB -0.252 62.622 63.200 -0.543 0.000 0.861 100 S HN 0.261 nan 8.310 nan 0.000 0.456 101 I N 0.737 121.116 120.570 -0.319 0.000 2.179 101 I HA -0.134 4.036 4.170 -0.001 0.000 0.242 101 I C 2.132 178.217 176.117 -0.052 0.000 1.088 101 I CA 1.399 62.589 61.300 -0.183 0.000 1.357 101 I CB -1.621 36.277 38.000 -0.171 0.000 1.051 101 I HN 0.273 nan 8.210 nan 0.000 0.409 102 Y N 1.544 121.817 120.300 -0.045 0.000 2.165 102 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 102 Y C 2.656 178.536 175.900 -0.033 0.000 1.155 102 Y CA 0.889 58.969 58.100 -0.033 0.000 1.164 102 Y CB -1.347 37.092 38.460 -0.035 0.000 0.978 102 Y HN 0.302 nan 8.280 nan 0.000 0.513 103 E N 0.001 120.251 120.200 0.083 0.000 2.077 103 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 103 E C 2.282 178.897 176.600 0.025 0.000 0.989 103 E CA 1.058 57.479 56.400 0.034 0.000 0.800 103 E CB -0.427 29.266 29.700 -0.013 0.000 0.746 103 E HN 0.373 nan 8.360 nan 0.000 0.452 104 L N 0.382 121.613 121.223 0.013 0.000 2.012 104 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 104 L C 2.504 179.408 176.870 0.057 0.000 1.073 104 L CA 1.219 56.081 54.840 0.038 0.000 0.748 104 L CB -0.390 41.701 42.059 0.052 0.000 0.891 104 L HN 0.182 nan 8.230 nan 0.000 0.431 105 A N -0.316 122.548 122.820 0.073 0.000 1.883 105 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 105 A C 2.463 180.070 177.584 0.038 0.000 1.186 105 A CA 1.995 54.072 52.037 0.068 0.000 0.624 105 A CB -0.926 18.132 19.000 0.097 0.000 0.822 105 A HN 0.480 nan 8.150 nan 0.000 0.444 106 A N -0.718 122.127 122.820 0.042 0.000 1.940 106 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 106 A C 2.148 179.734 177.584 0.004 0.000 1.176 106 A CA 1.839 53.886 52.037 0.017 0.000 0.631 106 A CB -0.621 18.393 19.000 0.023 0.000 0.814 106 A HN 0.731 nan 8.150 nan 0.000 0.446 107 L N -0.277 120.953 121.223 0.012 0.000 2.017 107 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 107 L C 2.655 179.522 176.870 -0.004 0.000 1.073 107 L CA 2.282 57.125 54.840 0.005 0.000 0.745 107 L CB -0.806 41.261 42.059 0.014 0.000 0.894 107 L HN 0.328 nan 8.230 nan 0.000 0.432 108 A N -1.082 121.739 122.820 0.003 0.000 1.969 108 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 108 A C 2.156 179.693 177.584 -0.080 0.000 1.169 108 A CA 1.656 53.683 52.037 -0.017 0.000 0.635 108 A CB -0.550 18.459 19.000 0.014 0.000 0.810 108 A HN 0.606 nan 8.150 nan 0.000 0.445 109 E N -0.572 119.585 120.200 -0.072 0.000 2.047 109 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 109 E C 2.070 178.610 176.600 -0.098 0.000 0.987 109 E CA 1.072 57.405 56.400 -0.110 0.000 0.799 109 E CB -0.166 29.494 29.700 -0.067 0.000 0.752 109 E HN 0.738 nan 8.360 nan 0.000 0.449 110 E N 0.910 121.077 120.200 -0.056 0.000 2.097 110 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 110 E C 1.347 177.919 176.600 -0.048 0.000 1.000 110 E CA 1.318 57.693 56.400 -0.042 0.000 0.804 110 E CB 0.059 29.746 29.700 -0.023 0.000 0.740 110 E HN 0.306 nan 8.360 nan 0.000 0.454 111 E N -0.174 119.995 120.200 -0.053 0.000 2.489 111 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 111 E C -0.204 176.351 176.600 -0.074 0.000 1.057 111 E CA 0.003 56.376 56.400 -0.045 0.000 0.866 111 E CB 0.193 29.878 29.700 -0.025 0.000 0.916 111 E HN 0.164 nan 8.360 nan 0.000 0.500 112 K N 1.433 121.741 120.400 -0.154 0.000 3.117 112 K HA -0.161 4.158 4.320 -0.001 0.000 0.269 112 K C -0.510 175.934 176.600 -0.260 0.000 1.098 112 K CA 0.564 56.679 56.287 -0.288 0.000 0.785 112 K CB -1.085 31.344 32.500 -0.120 0.000 1.242 112 K HN 0.071 nan 8.250 nan 0.000 0.491 113 D N 0.184 120.467 120.400 -0.195 0.000 2.524 113 D HA 0.132 4.771 4.640 -0.001 0.000 0.222 113 D C 0.692 176.954 176.300 -0.063 0.000 1.142 113 D CA -0.315 53.653 54.000 -0.054 0.000 0.973 113 D CB 0.037 40.844 40.800 0.011 0.000 1.025 113 D HN 0.171 nan 8.370 nan 0.000 0.519 114 Y N 1.139 121.477 120.300 0.064 0.000 2.114 114 Y HA -0.258 4.291 4.550 -0.002 0.000 0.282 114 Y C 2.656 178.605 175.900 0.082 0.000 1.165 114 Y CA 1.320 59.457 58.100 0.062 0.000 1.148 114 Y CB -0.120 38.371 38.460 0.050 0.000 0.972 114 Y HN 0.292 nan 8.280 nan 0.000 0.504 115 S N -0.816 115.042 115.700 0.263 0.000 2.359 115 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 115 S C 2.054 176.778 174.600 0.207 0.000 1.035 115 S CA 1.884 60.230 58.200 0.244 0.000 1.018 115 S CB -0.609 62.749 63.200 0.264 0.000 0.876 115 S HN 0.480 nan 8.310 nan 0.000 0.448 116 T N 1.447 116.124 114.554 0.205 0.000 2.857 116 T HA -0.022 4.327 4.350 -0.001 0.000 0.266 116 T C 1.912 176.665 174.700 0.089 0.000 1.048 116 T CA 1.172 63.340 62.100 0.113 0.000 1.139 116 T CB -0.192 68.794 68.868 0.198 0.000 0.874 116 T HN 0.185 nan 8.240 nan 0.000 0.455 117 R N 2.026 122.572 120.500 0.076 0.000 2.096 117 R HA 0.084 4.423 4.340 -0.001 0.000 0.235 117 R C 2.239 178.580 176.300 0.067 0.000 1.127 117 R CA 1.729 57.863 56.100 0.056 0.000 0.968 117 R CB -0.937 29.370 30.300 0.012 0.000 0.861 117 R HN 0.340 nan 8.270 nan 0.000 0.440 118 A N -0.289 122.589 122.820 0.096 0.000 1.897 118 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 118 A C 2.111 179.731 177.584 0.060 0.000 1.181 118 A CA 1.200 53.293 52.037 0.093 0.000 0.620 118 A CB -0.879 18.195 19.000 0.124 0.000 0.821 118 A HN 0.502 nan 8.150 nan 0.000 0.443 119 F N 0.801 120.660 119.950 -0.151 0.000 2.154 119 F HA -0.154 4.374 4.527 0.001 0.000 0.301 119 F C 1.583 177.336 175.800 -0.079 0.000 1.087 119 F CA 1.709 59.549 58.000 -0.267 0.000 1.274 119 F CB -0.248 38.232 39.000 -0.867 0.000 1.009 119 F HN 0.127 nan 8.300 nan 0.000 0.485 120 L N 0.058 121.158 121.223 -0.205 0.000 2.478 120 L HA -0.067 4.273 4.340 -0.001 0.000 0.223 120 L C 2.307 179.168 176.870 -0.014 0.000 1.140 120 L CA 0.328 55.066 54.840 -0.171 0.000 0.842 120 L CB -0.682 41.374 42.059 -0.006 0.000 0.953 120 L HN 0.067 nan 8.230 nan 0.000 0.452 121 E N -0.151 120.040 120.200 -0.014 0.000 2.085 121 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 121 E C 1.797 178.389 176.600 -0.013 0.000 0.994 121 E CA 1.498 57.902 56.400 0.008 0.000 0.801 121 E CB -0.243 29.465 29.700 0.013 0.000 0.743 121 E HN 0.612 nan 8.360 nan 0.000 0.453 122 W N 0.317 121.462 121.300 -0.258 0.000 2.358 122 W HA -0.209 4.452 4.660 0.000 0.000 0.303 122 W C 1.922 178.189 176.519 -0.421 0.000 1.208 122 W CA 1.509 58.630 57.345 -0.374 0.000 1.274 122 W CB -0.472 28.659 29.460 -0.549 0.000 1.138 122 W HN -0.021 nan 8.180 nan 0.000 0.515 123 F N 0.061 120.014 119.950 0.004 0.000 2.206 123 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 123 F C 2.200 177.902 175.800 -0.163 0.000 1.090 123 F CA 1.344 59.295 58.000 -0.083 0.000 1.323 123 F CB -0.858 38.125 39.000 -0.028 0.000 1.028 123 F HN -0.198 nan 8.300 nan 0.000 0.492 124 I N 0.177 120.783 120.570 0.060 0.000 2.163 124 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 124 I C 2.131 178.214 176.117 -0.057 0.000 1.085 124 I CA 1.280 62.610 61.300 0.050 0.000 1.347 124 I CB -0.526 37.531 38.000 0.095 0.000 1.044 124 I HN 0.166 nan 8.210 nan 0.000 0.408 125 N N 0.495 119.089 118.700 -0.176 0.000 2.106 125 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 125 N C 1.857 177.173 175.510 -0.323 0.000 1.029 125 N CA 1.262 54.167 53.050 -0.240 0.000 0.848 125 N CB -0.344 37.968 38.487 -0.291 0.000 1.007 125 N HN 0.318 nan 8.380 nan 0.000 0.423 126 E N 1.344 121.211 120.200 -0.554 0.000 2.085 126 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 126 E C 1.736 178.195 176.600 -0.235 0.000 0.994 126 E CA 1.314 57.375 56.400 -0.564 0.000 0.801 126 E CB -0.053 29.047 29.700 -0.999 0.000 0.743 126 E HN 0.221 nan 8.360 nan 0.000 0.453 127 Q N -0.232 119.486 119.800 -0.137 0.000 2.119 127 Q HA -0.056 4.283 4.340 -0.001 0.000 0.201 127 Q C 2.372 178.375 176.000 0.006 0.000 0.972 127 Q CA 1.060 56.847 55.803 -0.028 0.000 0.847 127 Q CB -0.366 28.358 28.738 -0.023 0.000 0.903 127 Q HN 0.275 nan 8.270 nan 0.000 0.433 128 V N 1.371 121.279 119.914 -0.010 0.000 2.317 128 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 128 V C 2.247 178.352 176.094 0.018 0.000 1.065 128 V CA 2.234 64.543 62.300 0.015 0.000 1.049 128 V CB -0.408 31.407 31.823 -0.012 0.000 0.651 128 V HN 0.422 nan 8.190 nan 0.000 0.450 129 E N -0.876 119.309 120.200 -0.024 0.000 2.122 129 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 129 E C 2.181 178.806 176.600 0.043 0.000 0.977 129 E CA 0.750 57.143 56.400 -0.012 0.000 0.820 129 E CB 0.154 29.811 29.700 -0.072 0.000 0.770 129 E HN 0.614 nan 8.360 nan 0.000 0.462 130 E N 0.917 121.150 120.200 0.055 0.000 2.028 130 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 130 E C 1.749 178.456 176.600 0.179 0.000 0.984 130 E CA 1.230 57.701 56.400 0.117 0.000 0.800 130 E CB 0.109 29.889 29.700 0.133 0.000 0.758 130 E HN 0.222 nan 8.360 nan 0.000 0.448 131 E N -0.137 120.171 120.200 0.181 0.000 2.070 131 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 131 E C 2.027 178.798 176.600 0.284 0.000 1.004 131 E CA 1.093 57.666 56.400 0.288 0.000 0.805 131 E CB -0.235 29.611 29.700 0.243 0.000 0.744 131 E HN 0.322 nan 8.360 nan 0.000 0.451 132 A N 1.292 124.214 122.820 0.171 0.000 1.902 132 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 132 A C 2.334 179.970 177.584 0.086 0.000 1.181 132 A CA 2.102 54.204 52.037 0.108 0.000 0.623 132 A CB -0.607 18.432 19.000 0.065 0.000 0.818 132 A HN 0.355 nan 8.150 nan 0.000 0.443 133 S N -0.754 115.021 115.700 0.126 0.000 2.406 133 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 133 S C 1.704 176.398 174.600 0.157 0.000 1.020 133 S CA 1.175 59.463 58.200 0.146 0.000 0.965 133 S CB -0.632 62.705 63.200 0.230 0.000 0.798 133 S HN 0.212 nan 8.310 nan 0.000 0.488 134 V N 2.045 122.093 119.914 0.224 0.000 2.379 134 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 134 V C 2.756 178.873 176.094 0.037 0.000 1.044 134 V CA 2.085 64.531 62.300 0.244 0.000 1.036 134 V CB -0.691 31.342 31.823 0.349 0.000 0.664 134 V HN 0.452 nan 8.190 nan 0.000 0.453 135 K N 0.749 121.083 120.400 -0.109 0.000 2.063 135 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 135 K C 2.070 178.546 176.600 -0.206 0.000 1.048 135 K CA 1.647 57.721 56.287 -0.354 0.000 0.928 135 K CB -0.296 32.017 32.500 -0.313 0.000 0.713 135 K HN 0.372 nan 8.250 nan 0.000 0.442 136 K N -0.110 120.211 120.400 -0.132 0.000 2.063 136 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 136 K C 2.072 178.534 176.600 -0.230 0.000 1.048 136 K CA 1.850 58.045 56.287 -0.154 0.000 0.928 136 K CB -0.216 32.211 32.500 -0.122 0.000 0.713 136 K HN 0.206 nan 8.250 nan 0.000 0.442 137 I N 0.976 121.369 120.570 -0.294 0.000 2.406 137 I HA -0.199 3.971 4.170 -0.001 0.000 0.249 137 I C 2.354 178.208 176.117 -0.438 0.000 1.122 137 I CA 0.513 61.514 61.300 -0.499 0.000 1.431 137 I CB -0.148 37.325 38.000 -0.878 0.000 1.087 137 I HN 0.147 nan 8.210 nan 0.000 0.424 138 L N 0.778 121.840 121.223 -0.268 0.000 2.042 138 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 138 L C 1.997 178.798 176.870 -0.116 0.000 1.076 138 L CA 1.877 56.643 54.840 -0.124 0.000 0.749 138 L CB -0.384 41.636 42.059 -0.065 0.000 0.893 138 L HN 0.245 nan 8.230 nan 0.000 0.432 139 D N 0.164 120.479 120.400 -0.142 0.000 2.144 139 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 139 D C 2.173 178.436 176.300 -0.061 0.000 0.978 139 D CA 1.179 55.127 54.000 -0.086 0.000 0.833 139 D CB 0.037 40.782 40.800 -0.093 0.000 0.961 139 D HN 0.431 nan 8.370 nan 0.000 0.470 140 K N 0.154 120.467 120.400 -0.145 0.000 2.148 140 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 140 K C 2.233 178.834 176.600 0.000 0.000 1.050 140 K CA 0.392 56.589 56.287 -0.150 0.000 0.942 140 K CB -0.002 32.339 32.500 -0.264 0.000 0.724 140 K HN 0.130 nan 8.250 nan 0.000 0.446 141 L N 1.034 122.231 121.223 -0.042 0.000 2.141 141 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 141 L C 2.260 179.170 176.870 0.067 0.000 1.094 141 L CA 1.243 56.093 54.840 0.017 0.000 0.763 141 L CB -0.223 41.826 42.059 -0.017 0.000 0.908 141 L HN 0.107 nan 8.230 nan 0.000 0.437 142 K N -0.134 120.306 120.400 0.068 0.000 1.973 142 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 142 K C 2.022 178.698 176.600 0.127 0.000 1.045 142 K CA 1.714 58.051 56.287 0.084 0.000 0.937 142 K CB -0.397 32.145 32.500 0.069 0.000 0.721 142 K HN 0.119 nan 8.250 nan 0.000 0.438 143 F N 0.969 120.906 119.950 -0.022 0.000 2.323 143 F HA -0.289 4.237 4.527 -0.001 0.000 0.301 143 F C 1.540 177.332 175.800 -0.013 0.000 1.060 143 F CA 1.198 59.186 58.000 -0.020 0.000 1.398 143 F CB 0.113 39.095 39.000 -0.030 0.000 1.075 143 F HN 0.011 nan 8.300 nan 0.000 0.540 144 A N -0.363 122.600 122.820 0.238 0.000 2.303 144 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 144 A C 1.741 179.357 177.584 0.054 0.000 1.205 144 A CA 0.426 52.551 52.037 0.147 0.000 0.875 144 A CB -0.405 18.702 19.000 0.179 0.000 0.910 144 A HN 0.434 nan 8.150 nan 0.000 0.501 145 K N 0.089 120.514 120.400 0.041 0.000 2.182 145 K HA -0.297 4.023 4.320 -0.001 0.000 0.198 145 K C -0.479 176.131 176.600 0.017 0.000 0.729 145 K CA 2.435 58.735 56.287 0.022 0.000 1.092 145 K CB -0.486 32.012 32.500 -0.004 0.000 0.917 145 K HN 0.375 nan 8.250 nan 0.000 0.665 146 D N 0.052 120.450 120.400 -0.003 0.000 3.088 146 D HA 0.166 4.805 4.640 -0.001 0.000 0.310 146 D C -1.057 175.240 176.300 -0.005 0.000 1.351 146 D CA 0.207 54.205 54.000 -0.003 0.000 0.921 146 D CB 0.962 41.753 40.800 -0.014 0.000 1.045 146 D HN 0.163 nan 8.370 nan 0.000 0.504 147 S N 0.708 116.415 115.700 0.012 0.000 2.413 147 S HA 0.292 4.761 4.470 -0.001 0.000 0.170 147 S C -2.027 172.597 174.600 0.040 0.000 1.294 147 S CA -1.076 57.134 58.200 0.017 0.000 1.201 147 S CB 1.058 64.268 63.200 0.017 0.000 1.328 147 S HN -0.174 nan 8.310 nan 0.000 0.418 148 P HA -0.226 nan 4.420 nan 0.000 0.217 148 P C 1.332 178.670 177.300 0.062 0.000 1.158 148 P CA 1.599 64.725 63.100 0.042 0.000 0.887 148 P CB 0.132 31.837 31.700 0.008 0.000 0.792 149 Q N -0.848 118.960 119.800 0.013 0.000 2.062 149 Q HA -0.187 4.152 4.340 -0.001 0.000 0.209 149 Q C 2.204 178.274 176.000 0.117 0.000 0.996 149 Q CA 1.615 57.419 55.803 0.001 0.000 0.859 149 Q CB -1.140 27.584 28.738 -0.024 0.000 0.920 149 Q HN 0.297 nan 8.270 nan 0.000 0.415 150 I N -0.451 120.189 120.570 0.117 0.000 2.202 150 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 150 I C 2.033 178.253 176.117 0.172 0.000 1.091 150 I CA 0.498 61.890 61.300 0.154 0.000 1.368 150 I CB -0.260 37.846 38.000 0.177 0.000 1.058 150 I HN 0.198 nan 8.210 nan 0.000 0.410 151 L N 0.775 122.097 121.223 0.165 0.000 2.021 151 L HA -0.294 4.045 4.340 -0.001 0.000 0.215 151 L C 2.332 179.348 176.870 0.243 0.000 1.074 151 L CA 2.019 56.965 54.840 0.178 0.000 0.760 151 L CB -0.906 41.226 42.059 0.121 0.000 0.889 151 L HN 0.293 nan 8.230 nan 0.000 0.433 152 F N -1.193 118.797 119.950 0.066 0.000 2.234 152 F HA -0.216 4.311 4.527 -0.001 0.000 0.299 152 F C 2.197 178.026 175.800 0.048 0.000 1.087 152 F CA 1.405 59.441 58.000 0.060 0.000 1.340 152 F CB -0.052 38.970 39.000 0.037 0.000 1.031 152 F HN 0.075 nan 8.300 nan 0.000 0.500 153 M N 0.156 119.966 119.600 0.349 0.000 2.099 153 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 153 M C 2.331 178.630 176.300 -0.002 0.000 1.067 153 M CA 1.514 56.911 55.300 0.161 0.000 1.124 153 M CB -0.586 32.109 32.600 0.159 0.000 1.353 153 M HN 0.309 nan 8.290 nan 0.000 0.410 154 L N 0.325 121.554 121.223 0.010 0.000 2.043 154 L HA -0.307 4.032 4.340 -0.001 0.000 0.212 154 L C 2.326 179.062 176.870 -0.225 0.000 1.075 154 L CA 1.734 56.507 54.840 -0.111 0.000 0.752 154 L CB -0.603 41.435 42.059 -0.036 0.000 0.891 154 L HN 0.460 nan 8.230 nan 0.000 0.432 155 D N 0.039 120.421 120.400 -0.029 0.000 2.123 155 D HA -0.297 4.342 4.640 -0.001 0.000 0.196 155 D C 2.071 178.256 176.300 -0.191 0.000 0.992 155 D CA 1.534 55.504 54.000 -0.050 0.000 0.833 155 D CB 0.062 40.958 40.800 0.160 0.000 0.954 155 D HN 0.337 nan 8.370 nan 0.000 0.455 156 K N 0.598 120.861 120.400 -0.228 0.000 2.097 156 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 156 K C 2.058 178.564 176.600 -0.156 0.000 1.050 156 K CA 1.016 57.178 56.287 -0.208 0.000 0.938 156 K CB 0.036 32.399 32.500 -0.229 0.000 0.718 156 K HN 0.147 nan 8.250 nan 0.000 0.442 157 E N 0.613 120.712 120.200 -0.168 0.000 2.110 157 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 157 E C 2.012 178.507 176.600 -0.175 0.000 0.988 157 E CA 1.014 57.319 56.400 -0.159 0.000 0.804 157 E CB -0.006 29.583 29.700 -0.185 0.000 0.745 157 E HN 0.342 nan 8.360 nan 0.000 0.458 158 L N 0.929 121.986 121.223 -0.277 0.000 2.291 158 L HA -0.099 4.240 4.340 -0.001 0.000 0.214 158 L C 2.397 179.230 176.870 -0.062 0.000 1.120 158 L CA 0.831 55.511 54.840 -0.268 0.000 0.799 158 L CB -0.302 41.357 42.059 -0.667 0.000 0.925 158 L HN 0.149 nan 8.230 nan 0.000 0.446 159 S N -0.221 115.430 115.700 -0.082 0.000 2.595 159 S HA -0.029 4.440 4.470 -0.001 0.000 0.235 159 S C 1.973 176.564 174.600 -0.014 0.000 0.974 159 S CA 0.558 58.741 58.200 -0.028 0.000 0.942 159 S CB -0.185 62.987 63.200 -0.046 0.000 0.766 159 S HN 0.339 nan 8.310 nan 0.000 0.536 160 A N 1.410 124.221 122.820 -0.016 0.000 2.067 160 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 160 A C 1.438 179.022 177.584 0.001 0.000 1.158 160 A CA 0.530 52.560 52.037 -0.011 0.000 0.661 160 A CB -0.271 18.720 19.000 -0.016 0.000 0.801 160 A HN 0.473 nan 8.150 nan 0.000 0.452 161 R N 0.217 120.734 120.500 0.029 0.000 2.229 161 R HA 0.564 4.904 4.340 -0.001 0.000 0.332 161 R C -1.031 175.246 176.300 -0.039 0.000 0.989 161 R CA 0.170 56.258 56.100 -0.021 0.000 0.842 161 R CB 0.940 31.215 30.300 -0.040 0.000 1.119 161 R HN 0.278 nan 8.270 nan 0.000 0.456 162 A N 6.011 128.797 122.820 -0.057 0.000 2.365 162 A HA 0.620 4.939 4.320 -0.001 0.000 0.318 162 A C -2.451 175.093 177.584 -0.066 0.000 1.091 162 A CA -1.747 50.265 52.037 -0.042 0.000 0.763 162 A CB 1.330 20.316 19.000 -0.023 0.000 1.248 162 A HN 0.534 nan 8.150 nan 0.000 0.442 163 P HA 0.205 nan 4.420 nan 0.000 0.271 163 P C -0.155 177.116 177.300 -0.048 0.000 1.216 163 P CA 0.030 63.093 63.100 -0.061 0.000 0.771 163 P CB 1.113 32.793 31.700 -0.034 0.000 0.864 164 K N 1.287 121.653 120.400 -0.056 0.000 2.243 164 K HA -0.034 4.285 4.320 -0.001 0.000 0.201 164 K C 1.820 178.397 176.600 -0.037 0.000 1.051 164 K CA 0.364 56.625 56.287 -0.044 0.000 0.970 164 K CB -0.328 32.145 32.500 -0.047 0.000 0.755 164 K HN 0.212 nan 8.250 nan 0.000 0.465 165 L N 1.916 123.113 121.223 -0.044 0.000 1.970 165 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 165 L C -1.065 175.789 176.870 -0.027 0.000 1.071 165 L CA 1.909 56.725 54.840 -0.041 0.000 0.751 165 L CB -1.278 40.748 42.059 -0.055 0.000 0.889 165 L HN 0.021 nan 8.230 nan 0.000 0.432 166 P HA -0.179 nan 4.420 nan 0.000 0.222 166 P C 0.806 178.102 177.300 -0.006 0.000 1.159 166 P CA 1.685 64.782 63.100 -0.006 0.000 0.920 166 P CB -0.589 31.113 31.700 0.004 0.000 0.793 167 G N 0.000 108.794 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925