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 2x17_1_7 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 RAPKLPGLLM QG 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 L N 2.084 123.268 121.223 -0.065 0.000 2.418 2 L HA 0.639 4.979 4.340 -0.001 0.000 0.265 2 L C 0.637 177.489 176.870 -0.030 0.000 1.143 2 L CA -0.599 54.216 54.840 -0.041 0.000 0.809 2 L CB 1.548 43.572 42.059 -0.059 0.000 1.124 2 L HN 0.918 nan 8.230 nan 0.000 0.456 3 S N 0.021 115.713 115.700 -0.014 0.000 2.592 3 S HA 0.057 4.526 4.470 -0.001 0.000 0.271 3 S C 0.895 175.483 174.600 -0.019 0.000 1.326 3 S CA -0.511 57.680 58.200 -0.014 0.000 1.024 3 S CB 1.291 64.487 63.200 -0.006 0.000 0.921 3 S HN 0.795 nan 8.310 nan 0.000 0.527 4 E N 1.442 121.630 120.200 -0.020 0.000 2.114 4 E HA -0.281 4.069 4.350 -0.001 0.000 0.199 4 E C 2.114 178.702 176.600 -0.020 0.000 1.008 4 E CA 1.299 57.685 56.400 -0.023 0.000 0.810 4 E CB -0.118 29.570 29.700 -0.020 0.000 0.739 4 E HN 0.779 nan 8.360 nan 0.000 0.456 5 R N -0.341 120.151 120.500 -0.014 0.000 2.090 5 R HA -0.131 4.209 4.340 -0.001 0.000 0.228 5 R C 2.432 178.727 176.300 -0.007 0.000 1.110 5 R CA 1.401 57.494 56.100 -0.012 0.000 0.973 5 R CB -0.165 30.129 30.300 -0.009 0.000 0.869 5 R HN 0.203 nan 8.270 nan 0.000 0.440 6 M N 0.646 120.246 119.600 0.000 0.000 2.132 6 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 6 M C 1.894 178.205 176.300 0.019 0.000 1.065 6 M CA 1.392 56.703 55.300 0.019 0.000 1.122 6 M CB -0.437 32.183 32.600 0.033 0.000 1.365 6 M HN 0.222 nan 8.290 nan 0.000 0.411 7 L N 0.170 121.389 121.223 -0.008 0.000 2.083 7 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 7 L C 2.283 179.134 176.870 -0.032 0.000 1.083 7 L CA 1.989 56.810 54.840 -0.032 0.000 0.752 7 L CB -0.825 41.197 42.059 -0.062 0.000 0.899 7 L HN 0.425 nan 8.230 nan 0.000 0.433 8 K N -0.920 119.463 120.400 -0.028 0.000 2.097 8 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 8 K C 1.958 178.537 176.600 -0.036 0.000 1.050 8 K CA 1.132 57.400 56.287 -0.032 0.000 0.938 8 K CB -0.151 32.333 32.500 -0.027 0.000 0.718 8 K HN 0.445 nan 8.250 nan 0.000 0.442 9 A N 0.994 123.798 122.820 -0.026 0.000 1.929 9 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 9 A C 2.018 179.566 177.584 -0.059 0.000 1.176 9 A CA 0.958 52.972 52.037 -0.038 0.000 0.628 9 A CB -0.390 18.601 19.000 -0.016 0.000 0.816 9 A HN 0.277 nan 8.150 nan 0.000 0.444 10 L N -0.434 120.787 121.223 -0.003 0.000 2.109 10 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 10 L C 2.259 179.082 176.870 -0.078 0.000 1.086 10 L CA 0.840 55.700 54.840 0.032 0.000 0.760 10 L CB -0.510 41.668 42.059 0.198 0.000 0.910 10 L HN 0.355 nan 8.230 nan 0.000 0.437 11 N N -0.020 118.646 118.700 -0.056 0.000 2.244 11 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 11 N C 1.360 176.818 175.510 -0.086 0.000 1.016 11 N CA 1.212 54.228 53.050 -0.058 0.000 0.866 11 N CB -0.091 38.370 38.487 -0.043 0.000 0.980 11 N HN 0.301 nan 8.380 nan 0.000 0.430 12 D N 0.470 120.808 120.400 -0.104 0.000 2.123 12 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 12 D C 1.925 178.126 176.300 -0.165 0.000 0.976 12 D CA 0.841 54.779 54.000 -0.103 0.000 0.831 12 D CB -0.143 40.606 40.800 -0.084 0.000 0.974 12 D HN 0.180 nan 8.370 nan 0.000 0.469 13 Q N 0.517 120.134 119.800 -0.305 0.000 2.167 13 Q HA -0.011 4.329 4.340 -0.001 0.000 0.202 13 Q C 2.119 177.790 176.000 -0.548 0.000 0.970 13 Q CA 0.647 56.149 55.803 -0.502 0.000 0.855 13 Q CB -0.411 27.832 28.738 -0.824 0.000 0.911 13 Q HN 0.293 nan 8.270 nan 0.000 0.438 14 L N 0.363 121.300 121.223 -0.476 0.000 2.042 14 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 14 L C 2.264 179.112 176.870 -0.036 0.000 1.076 14 L CA 1.698 56.426 54.840 -0.188 0.000 0.749 14 L CB -0.421 41.629 42.059 -0.015 0.000 0.893 14 L HN 0.437 nan 8.230 nan 0.000 0.432 15 N N -0.148 118.530 118.700 -0.037 0.000 2.188 15 N HA -0.202 4.537 4.740 -0.001 0.000 0.184 15 N C 1.947 177.510 175.510 0.087 0.000 1.018 15 N CA 1.028 54.095 53.050 0.028 0.000 0.858 15 N CB 0.061 38.554 38.487 0.009 0.000 0.989 15 N HN 0.370 nan 8.380 nan 0.000 0.426 16 R N 0.575 121.106 120.500 0.051 0.000 2.081 16 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 16 R C 1.882 178.318 176.300 0.226 0.000 1.131 16 R CA 0.955 57.151 56.100 0.160 0.000 0.960 16 R CB -0.086 30.252 30.300 0.062 0.000 0.856 16 R HN 0.297 nan 8.270 nan 0.000 0.436 17 E N 0.837 121.114 120.200 0.128 0.000 2.110 17 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 17 E C 2.117 178.858 176.600 0.236 0.000 0.988 17 E CA 0.926 57.457 56.400 0.217 0.000 0.804 17 E CB -0.088 29.757 29.700 0.243 0.000 0.745 17 E HN 0.358 nan 8.360 nan 0.000 0.458 18 L N -0.188 121.149 121.223 0.190 0.000 2.156 18 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 18 L C 2.503 179.495 176.870 0.203 0.000 1.095 18 L CA 0.851 55.789 54.840 0.164 0.000 0.770 18 L CB -0.377 41.747 42.059 0.108 0.000 0.914 18 L HN 0.112 nan 8.230 nan 0.000 0.439 19 Y N 0.094 120.474 120.300 0.134 0.000 2.263 19 Y HA -0.197 4.352 4.550 -0.002 0.000 0.292 19 Y C 2.705 178.690 175.900 0.141 0.000 1.130 19 Y CA 1.387 59.584 58.100 0.161 0.000 1.179 19 Y CB -0.135 38.411 38.460 0.143 0.000 0.998 19 Y HN 0.031 nan 8.280 nan 0.000 0.532 20 S N 0.473 116.239 115.700 0.110 0.000 2.359 20 S HA -0.272 4.198 4.470 -0.001 0.000 0.224 20 S C 2.289 176.813 174.600 -0.126 0.000 1.035 20 S CA 1.316 59.499 58.200 -0.028 0.000 1.018 20 S CB -0.885 62.500 63.200 0.307 0.000 0.876 20 S HN 0.663 nan 8.310 nan 0.000 0.448 21 A N -0.019 122.872 122.820 0.118 0.000 1.908 21 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 21 A C 1.940 179.643 177.584 0.197 0.000 1.181 21 A CA 1.522 53.673 52.037 0.191 0.000 0.627 21 A CB -0.928 18.173 19.000 0.169 0.000 0.818 21 A HN 0.657 nan 8.150 nan 0.000 0.445 22 Y N -1.047 119.223 120.300 -0.049 0.000 2.314 22 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 22 Y C 2.123 177.942 175.900 -0.134 0.000 1.129 22 Y CA 0.985 59.079 58.100 -0.009 0.000 1.201 22 Y CB 0.083 38.542 38.460 -0.001 0.000 0.999 22 Y HN 0.339 nan 8.280 nan 0.000 0.541 23 L N -0.806 120.146 121.223 -0.452 0.000 2.109 23 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 23 L C 1.602 178.307 176.870 -0.275 0.000 1.086 23 L CA 1.791 56.288 54.840 -0.571 0.000 0.760 23 L CB -0.897 40.548 42.059 -1.024 0.000 0.910 23 L HN 0.161 nan 8.230 nan 0.000 0.437 24 Y N -1.702 118.567 120.300 -0.052 0.000 2.373 24 Y HA -0.127 4.422 4.550 -0.002 0.000 0.293 24 Y C 2.294 178.286 175.900 0.153 0.000 1.129 24 Y CA 0.907 59.035 58.100 0.046 0.000 1.226 24 Y CB -0.913 37.598 38.460 0.084 0.000 1.000 24 Y HN 0.228 nan 8.280 nan 0.000 0.549 25 F N -0.080 119.938 119.950 0.113 0.000 2.325 25 F HA -0.045 4.482 4.527 0.001 0.000 0.299 25 F C 2.208 178.017 175.800 0.015 0.000 1.090 25 F CA 0.711 58.754 58.000 0.072 0.000 1.392 25 F CB 0.104 39.145 39.000 0.068 0.000 1.053 25 F HN 0.008 nan 8.300 nan 0.000 0.521 26 A N 0.263 123.021 122.820 -0.103 0.000 1.930 26 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 26 A C 2.154 179.798 177.584 0.100 0.000 1.176 26 A CA 1.193 53.156 52.037 -0.123 0.000 0.632 26 A CB -0.534 18.400 19.000 -0.110 0.000 0.819 26 A HN 0.445 nan 8.150 nan 0.000 0.445 27 M N -0.565 119.102 119.600 0.113 0.000 2.200 27 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 27 M C 2.498 178.963 176.300 0.275 0.000 1.066 27 M CA 1.172 56.503 55.300 0.053 0.000 1.127 27 M CB -0.353 32.209 32.600 -0.063 0.000 1.379 27 M HN 0.477 nan 8.290 nan 0.000 0.420 28 A N 0.576 123.564 122.820 0.280 0.000 1.933 28 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 28 A C 2.350 180.038 177.584 0.175 0.000 1.175 28 A CA 1.931 54.149 52.037 0.302 0.000 0.628 28 A CB -0.827 18.344 19.000 0.286 0.000 0.814 28 A HN 0.494 nan 8.150 nan 0.000 0.444 29 A N -1.558 121.270 122.820 0.013 0.000 1.930 29 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 29 A C 2.112 179.734 177.584 0.063 0.000 1.175 29 A CA 1.599 53.612 52.037 -0.039 0.000 0.627 29 A CB -0.726 18.166 19.000 -0.180 0.000 0.815 29 A HN 0.763 nan 8.150 nan 0.000 0.443 30 Y N -0.543 119.755 120.300 -0.003 0.000 2.163 30 Y HA -0.170 4.378 4.550 -0.003 0.000 0.288 30 Y C 1.841 177.687 175.900 -0.091 0.000 1.136 30 Y CA 1.786 59.857 58.100 -0.049 0.000 1.147 30 Y CB -0.524 37.921 38.460 -0.025 0.000 0.987 30 Y HN 0.243 nan 8.280 nan 0.000 0.509 31 F N 0.701 120.602 119.950 -0.081 0.000 2.234 31 F HA -0.073 4.455 4.527 0.001 0.000 0.299 31 F C 2.442 178.176 175.800 -0.109 0.000 1.087 31 F CA 1.687 59.586 58.000 -0.169 0.000 1.340 31 F CB -0.768 38.276 39.000 0.073 0.000 1.031 31 F HN 0.106 nan 8.300 nan 0.000 0.500 32 E N 0.401 120.686 120.200 0.141 0.000 2.110 32 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 32 E C 1.755 178.364 176.600 0.015 0.000 0.988 32 E CA 1.465 57.916 56.400 0.085 0.000 0.804 32 E CB -0.260 29.487 29.700 0.079 0.000 0.745 32 E HN 0.321 nan 8.360 nan 0.000 0.458 33 D N -0.654 119.721 120.400 -0.041 0.000 2.144 33 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 33 D C 1.527 177.776 176.300 -0.084 0.000 0.978 33 D CA 0.859 54.821 54.000 -0.064 0.000 0.833 33 D CB 0.016 40.767 40.800 -0.081 0.000 0.961 33 D HN 0.243 nan 8.370 nan 0.000 0.470 34 L N -0.994 120.141 121.223 -0.146 0.000 2.552 34 L HA 0.203 4.543 4.340 -0.001 0.000 0.227 34 L C 1.721 178.572 176.870 -0.031 0.000 1.146 34 L CA 0.555 55.323 54.840 -0.120 0.000 0.858 34 L CB -0.143 41.792 42.059 -0.207 0.000 0.969 34 L HN 0.334 nan 8.230 nan 0.000 0.451 35 G N 0.284 109.084 108.800 0.000 0.000 2.159 35 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.256 35 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.256 35 G C 0.248 175.182 174.900 0.056 0.000 0.977 35 G CA -0.267 44.854 45.100 0.034 0.000 0.652 35 G HN 0.245 nan 8.290 nan 0.000 0.531 36 L N 1.104 122.370 121.223 0.072 0.000 2.387 36 L HA 0.317 4.657 4.340 -0.001 0.000 0.267 36 L C 1.582 178.541 176.870 0.149 0.000 1.197 36 L CA -0.347 54.559 54.840 0.110 0.000 1.070 36 L CB 0.351 42.464 42.059 0.089 0.000 1.349 36 L HN 0.250 nan 8.230 nan 0.000 0.422 37 E N 1.936 122.194 120.200 0.096 0.000 2.208 37 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 37 E C 1.996 178.646 176.600 0.083 0.000 0.988 37 E CA 0.966 57.419 56.400 0.088 0.000 0.828 37 E CB 0.231 29.962 29.700 0.052 0.000 0.763 37 E HN 0.881 nan 8.360 nan 0.000 0.478 38 G N 0.570 109.402 108.800 0.053 0.000 2.402 38 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 38 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 38 G C 1.223 176.105 174.900 -0.030 0.000 1.162 38 G CA 0.219 45.311 45.100 -0.013 0.000 0.777 38 G HN 0.127 nan 8.290 nan 0.000 0.539 39 F N 1.797 121.651 119.950 -0.159 0.000 2.134 39 F HA 0.046 4.574 4.527 0.002 0.000 0.299 39 F C 3.032 178.780 175.800 -0.087 0.000 1.097 39 F CA 1.041 58.839 58.000 -0.336 0.000 1.264 39 F CB -0.234 38.199 39.000 -0.945 0.000 1.001 39 F HN 0.237 nan 8.300 nan 0.000 0.479 40 A N 0.193 123.156 122.820 0.239 0.000 1.877 40 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 40 A C 2.031 179.755 177.584 0.233 0.000 1.186 40 A CA 1.986 54.195 52.037 0.286 0.000 0.620 40 A CB -0.769 18.375 19.000 0.240 0.000 0.822 40 A HN 0.333 nan 8.150 nan 0.000 0.443 41 N N -1.711 117.090 118.700 0.170 0.000 2.309 41 N HA -0.139 4.601 4.740 -0.001 0.000 0.182 41 N C 1.289 176.870 175.510 0.118 0.000 1.018 41 N CA 1.066 54.190 53.050 0.124 0.000 0.876 41 N CB -0.493 38.039 38.487 0.075 0.000 0.972 41 N HN 0.777 nan 8.380 nan 0.000 0.434 42 W N 1.093 122.367 121.300 -0.044 0.000 2.381 42 W HA -0.028 4.632 4.660 0.000 0.000 0.301 42 W C 1.935 178.425 176.519 -0.048 0.000 1.205 42 W CA 0.996 58.294 57.345 -0.078 0.000 1.285 42 W CB 0.026 29.392 29.460 -0.156 0.000 1.133 42 W HN -0.073 nan 8.180 nan 0.000 0.521 43 M N 0.512 120.337 119.600 0.375 0.000 2.175 43 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 43 M C 1.782 178.169 176.300 0.145 0.000 1.063 43 M CA 1.643 57.108 55.300 0.275 0.000 1.119 43 M CB -1.300 31.537 32.600 0.394 0.000 1.377 43 M HN 0.043 nan 8.290 nan 0.000 0.415 44 K N 0.106 120.602 120.400 0.161 0.000 2.057 44 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 44 K C 2.067 178.665 176.600 -0.003 0.000 1.049 44 K CA 1.495 57.863 56.287 0.135 0.000 0.931 44 K CB -0.247 32.343 32.500 0.149 0.000 0.714 44 K HN 0.277 nan 8.250 nan 0.000 0.440 45 A N 1.043 123.804 122.820 -0.098 0.000 1.969 45 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 45 A C 2.123 179.542 177.584 -0.275 0.000 1.169 45 A CA 1.430 53.351 52.037 -0.194 0.000 0.635 45 A CB -0.348 18.493 19.000 -0.264 0.000 0.810 45 A HN 0.198 nan 8.150 nan 0.000 0.445 46 Q N -0.117 119.450 119.800 -0.387 0.000 2.123 46 Q HA 0.080 4.420 4.340 -0.001 0.000 0.199 46 Q C 2.020 177.959 176.000 -0.102 0.000 0.966 46 Q CA 1.820 57.372 55.803 -0.419 0.000 0.845 46 Q CB -0.621 27.663 28.738 -0.757 0.000 0.907 46 Q HN 0.529 nan 8.270 nan 0.000 0.439 47 A N 0.428 123.266 122.820 0.030 0.000 1.933 47 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 47 A C 1.917 179.535 177.584 0.057 0.000 1.175 47 A CA 1.657 53.788 52.037 0.156 0.000 0.628 47 A CB -0.547 18.564 19.000 0.184 0.000 0.814 47 A HN 0.536 nan 8.150 nan 0.000 0.444 48 E N -0.407 119.780 120.200 -0.022 0.000 2.110 48 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 48 E C 1.904 178.458 176.600 -0.077 0.000 0.988 48 E CA 1.004 57.373 56.400 -0.053 0.000 0.804 48 E CB -0.096 29.560 29.700 -0.073 0.000 0.745 48 E HN 0.559 nan 8.360 nan 0.000 0.458 49 E N 0.790 120.922 120.200 -0.114 0.000 2.106 49 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 49 E C 1.920 178.313 176.600 -0.345 0.000 0.984 49 E CA 0.792 57.055 56.400 -0.228 0.000 0.806 49 E CB 0.028 29.609 29.700 -0.198 0.000 0.750 49 E HN 0.288 nan 8.360 nan 0.000 0.458 50 E N 0.564 120.755 120.200 -0.014 0.000 2.107 50 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 50 E C 2.328 179.040 176.600 0.188 0.000 0.982 50 E CA 0.382 56.922 56.400 0.233 0.000 0.809 50 E CB -0.229 29.681 29.700 0.351 0.000 0.756 50 E HN 0.343 nan 8.360 nan 0.000 0.459 51 I N 0.958 121.583 120.570 0.092 0.000 2.286 51 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 51 I C 2.468 178.627 176.117 0.071 0.000 1.115 51 I CA 1.300 62.645 61.300 0.075 0.000 1.392 51 I CB -0.494 37.516 38.000 0.018 0.000 1.065 51 I HN 0.101 nan 8.210 nan 0.000 0.418 52 G N -0.276 108.523 108.800 -0.002 0.000 2.422 52 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 52 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 52 G C 1.372 176.341 174.900 0.115 0.000 1.146 52 G CA 0.735 45.828 45.100 -0.012 0.000 0.769 52 G HN 0.458 nan 8.290 nan 0.000 0.547 53 H N 0.317 119.559 119.070 0.287 0.000 2.389 53 H HA 0.138 4.693 4.556 -0.001 0.000 0.299 53 H C 2.899 178.569 175.328 0.569 0.000 1.081 53 H CA 0.662 57.017 56.048 0.512 0.000 1.345 53 H CB 0.169 30.306 29.762 0.625 0.000 1.393 53 H HN 0.433 nan 8.280 nan 0.000 0.520 54 A N 0.806 123.927 122.820 0.500 0.000 1.930 54 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 54 A C 2.220 180.046 177.584 0.404 0.000 1.175 54 A CA 0.974 53.261 52.037 0.415 0.000 0.627 54 A CB -0.559 18.592 19.000 0.253 0.000 0.815 54 A HN 0.301 nan 8.150 nan 0.000 0.443 55 L N -1.141 120.254 121.223 0.287 0.000 2.217 55 L HA -0.100 4.239 4.340 -0.001 0.000 0.211 55 L C 2.751 179.809 176.870 0.314 0.000 1.107 55 L CA 0.811 55.786 54.840 0.225 0.000 0.783 55 L CB -0.295 41.806 42.059 0.070 0.000 0.919 55 L HN 0.343 nan 8.230 nan 0.000 0.442 56 R N -1.066 119.633 120.500 0.332 0.000 2.090 56 R HA -0.101 4.239 4.340 -0.001 0.000 0.228 56 R C 2.202 178.744 176.300 0.403 0.000 1.110 56 R CA 1.225 57.508 56.100 0.306 0.000 0.973 56 R CB -0.227 30.205 30.300 0.220 0.000 0.869 56 R HN 0.193 nan 8.270 nan 0.000 0.440 57 F N -0.645 119.589 119.950 0.472 0.000 2.146 57 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 57 F C 2.245 178.181 175.800 0.228 0.000 1.096 57 F CA 1.199 59.407 58.000 0.348 0.000 1.275 57 F CB -0.596 38.538 39.000 0.223 0.000 1.008 57 F HN 0.005 nan 8.300 nan 0.000 0.480 58 Y N 1.414 121.912 120.300 0.329 0.000 2.097 58 Y HA -0.318 4.232 4.550 -0.001 0.000 0.282 58 Y C 2.320 178.364 175.900 0.239 0.000 1.152 58 Y CA 2.019 60.269 58.100 0.249 0.000 1.136 58 Y CB -0.697 37.902 38.460 0.231 0.000 0.975 58 Y HN -0.049 nan 8.280 nan 0.000 0.498 59 N N -0.729 118.216 118.700 0.409 0.000 2.166 59 N HA -0.228 4.511 4.740 -0.001 0.000 0.186 59 N C 1.748 177.296 175.510 0.063 0.000 1.019 59 N CA 1.647 54.846 53.050 0.249 0.000 0.856 59 N CB -0.986 37.634 38.487 0.220 0.000 0.993 59 N HN 0.561 nan 8.380 nan 0.000 0.426 60 Y N 1.621 121.822 120.300 -0.166 0.000 2.163 60 Y HA -0.035 4.514 4.550 -0.001 0.000 0.288 60 Y C 2.206 177.909 175.900 -0.328 0.000 1.136 60 Y CA 1.156 59.005 58.100 -0.420 0.000 1.147 60 Y CB -0.437 37.317 38.460 -1.176 0.000 0.987 60 Y HN -0.058 nan 8.280 nan 0.000 0.509 61 I N -0.821 119.552 120.570 -0.328 0.000 2.151 61 I HA -0.391 3.778 4.170 -0.001 0.000 0.243 61 I C 1.691 177.490 176.117 -0.530 0.000 1.080 61 I CA 1.751 62.781 61.300 -0.450 0.000 1.339 61 I CB -0.527 37.233 38.000 -0.400 0.000 1.039 61 I HN 0.201 nan 8.210 nan 0.000 0.409 62 Y N 0.349 120.452 120.300 -0.329 0.000 2.516 62 Y HA -0.150 4.399 4.550 -0.001 0.000 0.291 62 Y C 2.083 177.840 175.900 -0.239 0.000 1.131 62 Y CA 0.737 58.670 58.100 -0.277 0.000 1.281 62 Y CB -0.418 37.867 38.460 -0.291 0.000 1.013 62 Y HN 0.186 nan 8.280 nan 0.000 0.554 63 D N -0.512 119.787 120.400 -0.168 0.000 2.224 63 D HA -0.049 4.590 4.640 -0.001 0.000 0.205 63 D C 1.564 177.704 176.300 -0.267 0.000 0.965 63 D CA 0.798 54.683 54.000 -0.191 0.000 0.852 63 D CB 0.072 40.752 40.800 -0.200 0.000 0.947 63 D HN 0.143 nan 8.370 nan 0.000 0.494 64 R N 0.632 120.882 120.500 -0.416 0.000 2.388 64 R HA 0.101 4.440 4.340 -0.001 0.000 0.247 64 R C 0.200 176.359 176.300 -0.236 0.000 0.931 64 R CA -0.256 55.624 56.100 -0.368 0.000 1.082 64 R CB -0.716 29.256 30.300 -0.547 0.000 1.135 64 R HN 0.011 nan 8.270 nan 0.000 0.525 65 N N -0.121 118.468 118.700 -0.185 0.000 2.776 65 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 65 N C 0.080 175.496 175.510 -0.156 0.000 1.112 65 N CA 1.029 54.008 53.050 -0.118 0.000 0.733 65 N CB -0.874 37.564 38.487 -0.082 0.000 1.097 65 N HN 0.471 nan 8.380 nan 0.000 0.558 66 G N -0.376 108.263 108.800 -0.268 0.000 2.531 66 G HA2 0.635 4.594 3.960 -0.001 0.000 0.281 66 G HA3 0.635 4.594 3.960 -0.001 0.000 0.281 66 G C -0.504 174.127 174.900 -0.449 0.000 1.382 66 G CA -0.355 44.557 45.100 -0.312 0.000 1.045 66 G HN 0.387 nan 8.290 nan 0.000 0.533 67 R N -1.278 118.970 120.500 -0.420 0.000 2.538 67 R HA 0.492 4.831 4.340 -0.001 0.000 0.292 67 R C -1.304 174.775 176.300 -0.369 0.000 1.008 67 R CA -0.499 55.360 56.100 -0.403 0.000 0.896 67 R CB 1.714 31.930 30.300 -0.141 0.000 1.187 67 R HN 0.325 nan 8.270 nan 0.000 0.440 68 V N 4.131 123.811 119.914 -0.389 0.000 2.461 68 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 68 V C 0.026 176.121 176.094 0.002 0.000 1.047 68 V CA -0.209 62.002 62.300 -0.148 0.000 0.955 68 V CB 1.260 33.065 31.823 -0.030 0.000 0.988 68 V HN 0.750 nan 8.190 nan 0.000 0.471 69 E N 4.860 125.059 120.200 -0.001 0.000 2.155 69 E HA 0.452 4.802 4.350 -0.001 0.000 0.264 69 E C -1.209 175.412 176.600 0.034 0.000 0.886 69 E CA -0.671 55.742 56.400 0.022 0.000 0.752 69 E CB 1.314 31.014 29.700 -0.001 0.000 1.133 69 E HN 0.609 nan 8.360 nan 0.000 0.414 70 L N 4.825 126.079 121.223 0.052 0.000 2.278 70 L HA 0.265 4.604 4.340 -0.001 0.000 0.287 70 L C 0.117 177.002 176.870 0.025 0.000 1.072 70 L CA -0.476 54.393 54.840 0.048 0.000 0.819 70 L CB 0.595 42.691 42.059 0.061 0.000 1.176 70 L HN 0.480 nan 8.230 nan 0.000 0.435 71 D N 2.096 122.506 120.400 0.016 0.000 2.387 71 D HA 0.157 4.796 4.640 -0.001 0.000 0.251 71 D C 0.043 176.346 176.300 0.004 0.000 1.141 71 D CA -0.476 53.527 54.000 0.006 0.000 0.987 71 D CB 0.977 41.776 40.800 -0.002 0.000 1.116 71 D HN 0.539 nan 8.370 nan 0.000 0.491 72 E N -0.262 119.937 120.200 -0.001 0.000 2.404 72 E HA 0.220 4.569 4.350 -0.001 0.000 0.261 72 E C -0.487 176.113 176.600 0.000 0.000 1.074 72 E CA -0.086 56.312 56.400 -0.004 0.000 0.917 72 E CB 0.434 30.133 29.700 -0.002 0.000 0.965 72 E HN 0.279 nan 8.360 nan 0.000 0.433 73 I N 3.519 124.086 120.570 -0.004 0.000 2.312 73 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 73 I C -1.820 174.352 176.117 0.092 0.000 1.008 73 I CA -2.370 58.951 61.300 0.034 0.000 1.226 73 I CB 0.969 38.933 38.000 -0.061 0.000 1.371 73 I HN 0.555 nan 8.210 nan 0.000 0.468 74 P HA 0.061 nan 4.420 nan 0.000 0.272 74 P C -0.678 176.789 177.300 0.278 0.000 1.230 74 P CA -0.621 62.537 63.100 0.096 0.000 0.788 74 P CB 0.809 32.462 31.700 -0.077 0.000 0.949 75 K N 2.528 123.045 120.400 0.195 0.000 2.416 75 K HA 0.174 4.494 4.320 -0.001 0.000 0.283 75 K C -1.850 174.862 176.600 0.187 0.000 1.037 75 K CA -1.234 55.175 56.287 0.203 0.000 0.995 75 K CB -0.190 32.367 32.500 0.095 0.000 0.938 75 K HN 0.336 nan 8.250 nan 0.000 0.475 76 P HA 0.292 nan 4.420 nan 0.000 0.278 76 P C -2.659 174.596 177.300 -0.075 0.000 1.258 76 P CA -1.647 61.501 63.100 0.080 0.000 0.811 76 P CB 0.046 31.684 31.700 -0.102 0.000 1.063 77 P HA 0.077 nan 4.420 nan 0.000 0.265 77 P C 0.897 177.867 177.300 -0.550 0.000 1.193 77 P CA 0.069 62.916 63.100 -0.421 0.000 0.765 77 P CB 0.611 31.922 31.700 -0.648 0.000 0.823 78 K N 2.058 122.163 120.400 -0.492 0.000 2.067 78 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 78 K C 0.286 176.624 176.600 -0.437 0.000 1.048 78 K CA 1.090 57.168 56.287 -0.348 0.000 0.954 78 K CB 0.343 32.714 32.500 -0.215 0.000 0.737 78 K HN 0.511 nan 8.250 nan 0.000 0.444 79 E N -1.057 118.743 120.200 -0.667 0.000 2.359 79 E HA 0.273 4.623 4.350 -0.001 0.000 0.266 79 E C -1.229 174.794 176.600 -0.963 0.000 0.920 79 E CA -0.888 55.194 56.400 -0.529 0.000 0.788 79 E CB 1.682 31.264 29.700 -0.197 0.000 1.279 79 E HN 0.114 nan 8.360 nan 0.000 0.438 80 W N 0.272 121.167 121.300 -0.674 0.000 2.962 80 W HA 0.234 4.893 4.660 -0.002 0.000 0.341 80 W C 0.842 177.201 176.519 -0.266 0.000 1.155 80 W CA -0.404 56.616 57.345 -0.541 0.000 1.165 80 W CB 1.437 30.439 29.460 -0.764 0.000 1.435 80 W HN 0.687 nan 8.180 nan 0.000 0.546 81 E N 0.810 121.063 120.200 0.088 0.000 2.110 81 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 81 E C 0.713 177.406 176.600 0.155 0.000 0.988 81 E CA 1.332 57.789 56.400 0.096 0.000 0.804 81 E CB 0.326 30.068 29.700 0.070 0.000 0.745 81 E HN 0.306 nan 8.360 nan 0.000 0.458 82 S N -1.844 113.965 115.700 0.182 0.000 2.596 82 S HA 0.250 4.719 4.470 -0.001 0.000 0.270 82 S C -2.602 172.141 174.600 0.239 0.000 1.155 82 S CA -1.355 56.966 58.200 0.201 0.000 0.827 82 S CB 1.836 65.109 63.200 0.123 0.000 1.130 82 S HN -0.314 nan 8.310 nan 0.000 0.467 83 P HA -0.081 nan 4.420 nan 0.000 0.217 83 P C 1.592 179.081 177.300 0.315 0.000 1.148 83 P CA 0.686 63.993 63.100 0.344 0.000 0.828 83 P CB 0.002 31.789 31.700 0.145 0.000 0.783 84 L N -0.381 120.949 121.223 0.178 0.000 2.027 84 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 84 L C 1.949 178.921 176.870 0.171 0.000 1.074 84 L CA 2.046 56.977 54.840 0.153 0.000 0.745 84 L CB -0.976 41.138 42.059 0.092 0.000 0.898 84 L HN -0.246 nan 8.230 nan 0.000 0.433 85 K N 0.026 120.508 120.400 0.137 0.000 2.211 85 K HA 0.005 4.324 4.320 -0.001 0.000 0.203 85 K C 2.052 178.677 176.600 0.041 0.000 1.050 85 K CA 1.173 57.535 56.287 0.126 0.000 0.945 85 K CB -0.509 32.078 32.500 0.146 0.000 0.732 85 K HN 0.503 nan 8.250 nan 0.000 0.451 86 A N 0.038 122.786 122.820 -0.121 0.000 1.930 86 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 86 A C 1.955 179.341 177.584 -0.329 0.000 1.175 86 A CA 0.998 52.629 52.037 -0.675 0.000 0.627 86 A CB -0.507 18.029 19.000 -0.773 0.000 0.815 86 A HN 0.194 nan 8.150 nan 0.000 0.443 87 F N -0.037 119.887 119.950 -0.043 0.000 2.416 87 F HA 0.019 4.544 4.527 -0.003 0.000 0.296 87 F C 2.344 178.199 175.800 0.093 0.000 1.099 87 F CA 1.171 59.202 58.000 0.052 0.000 1.427 87 F CB 0.061 39.101 39.000 0.066 0.000 1.079 87 F HN 0.283 nan 8.300 nan 0.000 0.536 88 E N -0.015 120.325 120.200 0.234 0.000 2.106 88 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 88 E C 2.334 179.061 176.600 0.212 0.000 0.984 88 E CA 0.952 57.486 56.400 0.222 0.000 0.806 88 E CB -0.200 29.605 29.700 0.175 0.000 0.750 88 E HN 0.369 nan 8.360 nan 0.000 0.458 89 A N 1.136 124.035 122.820 0.132 0.000 1.968 89 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 89 A C 2.287 179.956 177.584 0.141 0.000 1.169 89 A CA 1.304 53.428 52.037 0.144 0.000 0.638 89 A CB -0.293 18.824 19.000 0.196 0.000 0.812 89 A HN 0.274 nan 8.150 nan 0.000 0.446 90 A N -1.545 121.331 122.820 0.093 0.000 1.897 90 A HA -0.040 4.280 4.320 -0.001 0.000 0.215 90 A C 2.105 179.889 177.584 0.335 0.000 1.181 90 A CA 1.488 53.641 52.037 0.194 0.000 0.620 90 A CB -0.714 18.310 19.000 0.039 0.000 0.821 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Y N 0.482 120.895 120.300 0.189 0.000 2.314 91 Y HA -0.092 4.457 4.550 -0.002 0.000 0.293 91 Y C 2.239 178.250 175.900 0.185 0.000 1.129 91 Y CA 1.786 60.002 58.100 0.193 0.000 1.201 91 Y CB -0.163 38.402 38.460 0.174 0.000 0.999 91 Y HN 0.508 nan 8.280 nan 0.000 0.541 92 E N -1.329 118.972 120.200 0.169 0.000 2.106 92 E HA -0.292 4.057 4.350 -0.001 0.000 0.192 92 E C 1.857 178.534 176.600 0.129 0.000 0.984 92 E CA 1.276 57.732 56.400 0.094 0.000 0.806 92 E CB -0.283 29.505 29.700 0.147 0.000 0.750 92 E HN 0.666 nan 8.360 nan 0.000 0.458 93 H N 0.225 119.358 119.070 0.105 0.000 2.428 93 H HA 0.004 4.560 4.556 -0.001 0.000 0.296 93 H C 1.822 177.274 175.328 0.205 0.000 1.062 93 H CA 1.333 57.472 56.048 0.151 0.000 1.350 93 H CB 0.323 30.141 29.762 0.093 0.000 1.403 93 H HN 0.076 nan 8.280 nan 0.000 0.533 94 E N 0.642 120.930 120.200 0.146 0.000 2.152 94 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 94 E C 1.830 178.388 176.600 -0.069 0.000 0.983 94 E CA 0.704 57.146 56.400 0.071 0.000 0.818 94 E CB 0.071 29.868 29.700 0.162 0.000 0.758 94 E HN 0.557 nan 8.360 nan 0.000 0.467 95 K N -0.223 120.100 120.400 -0.128 0.000 2.217 95 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 95 K C 1.989 178.553 176.600 -0.060 0.000 1.051 95 K CA 0.494 56.703 56.287 -0.130 0.000 0.952 95 K CB -0.154 32.242 32.500 -0.173 0.000 0.736 95 K HN 0.047 nan 8.250 nan 0.000 0.453 96 F N 1.912 121.762 119.950 -0.168 0.000 2.146 96 F HA -0.183 4.345 4.527 0.001 0.000 0.298 96 F C 1.782 177.452 175.800 -0.218 0.000 1.096 96 F CA 1.134 59.033 58.000 -0.168 0.000 1.275 96 F CB 0.017 38.918 39.000 -0.164 0.000 1.008 96 F HN -0.153 nan 8.300 nan 0.000 0.480 97 I N -0.049 120.326 120.570 -0.324 0.000 2.252 97 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 97 I C 2.506 178.389 176.117 -0.390 0.000 1.102 97 I CA 1.298 62.375 61.300 -0.371 0.000 1.385 97 I CB -1.708 36.188 38.000 -0.174 0.000 1.064 97 I HN 0.138 nan 8.210 nan 0.000 0.414 98 S N 0.593 116.078 115.700 -0.358 0.000 2.370 98 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 98 S C 2.029 176.098 174.600 -0.885 0.000 1.033 98 S CA 1.467 59.323 58.200 -0.574 0.000 1.011 98 S CB -0.232 62.723 63.200 -0.409 0.000 0.852 98 S HN 0.390 nan 8.310 nan 0.000 0.457 99 K N 1.255 121.369 120.400 -0.477 0.000 2.057 99 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 99 K C 2.286 178.722 176.600 -0.274 0.000 1.049 99 K CA 1.588 57.734 56.287 -0.235 0.000 0.931 99 K CB -0.211 32.217 32.500 -0.121 0.000 0.714 99 K HN 0.482 nan 8.250 nan 0.000 0.440 100 S N 0.364 115.811 115.700 -0.423 0.000 2.453 100 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 100 S C 1.878 176.320 174.600 -0.264 0.000 1.005 100 S CA 0.509 58.492 58.200 -0.362 0.000 0.949 100 S CB -0.203 62.693 63.200 -0.507 0.000 0.774 100 S HN 0.176 nan 8.310 nan 0.000 0.510 101 I N 0.884 121.260 120.570 -0.324 0.000 2.353 101 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 101 I C 2.157 178.208 176.117 -0.110 0.000 1.119 101 I CA 1.060 62.221 61.300 -0.231 0.000 1.417 101 I CB -1.416 36.419 38.000 -0.275 0.000 1.078 101 I HN 0.234 nan 8.210 nan 0.000 0.421 102 Y N 1.547 121.806 120.300 -0.068 0.000 2.181 102 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 102 Y C 2.604 178.474 175.900 -0.051 0.000 1.146 102 Y CA 0.717 58.786 58.100 -0.052 0.000 1.164 102 Y CB -1.040 37.388 38.460 -0.053 0.000 0.982 102 Y HN 0.291 nan 8.280 nan 0.000 0.515 103 E N -0.165 120.079 120.200 0.073 0.000 2.150 103 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 103 E C 2.154 178.756 176.600 0.003 0.000 0.985 103 E CA 0.764 57.175 56.400 0.017 0.000 0.814 103 E CB -0.305 29.376 29.700 -0.031 0.000 0.752 103 E HN 0.408 nan 8.360 nan 0.000 0.466 104 L N 0.298 121.517 121.223 -0.007 0.000 2.109 104 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 104 L C 2.449 179.341 176.870 0.036 0.000 1.086 104 L CA 0.845 55.692 54.840 0.012 0.000 0.760 104 L CB -0.216 41.853 42.059 0.017 0.000 0.910 104 L HN 0.126 nan 8.230 nan 0.000 0.437 105 A N -0.335 122.514 122.820 0.049 0.000 1.898 105 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 105 A C 2.440 180.042 177.584 0.030 0.000 1.181 105 A CA 1.588 53.657 52.037 0.053 0.000 0.620 105 A CB -0.664 18.389 19.000 0.090 0.000 0.819 105 A HN 0.417 nan 8.150 nan 0.000 0.442 106 A N -0.732 122.106 122.820 0.031 0.000 1.969 106 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 106 A C 2.100 179.682 177.584 -0.004 0.000 1.169 106 A CA 1.582 53.624 52.037 0.009 0.000 0.635 106 A CB -0.493 18.514 19.000 0.012 0.000 0.810 106 A HN 0.604 nan 8.150 nan 0.000 0.445 107 L N -0.588 120.636 121.223 0.002 0.000 2.109 107 L HA 0.052 4.391 4.340 -0.001 0.000 0.207 107 L C 2.604 179.468 176.870 -0.010 0.000 1.086 107 L CA 1.836 56.673 54.840 -0.004 0.000 0.760 107 L CB -0.475 41.586 42.059 0.002 0.000 0.910 107 L HN 0.312 nan 8.230 nan 0.000 0.437 108 A N -0.923 121.895 122.820 -0.004 0.000 1.929 108 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 108 A C 2.159 179.693 177.584 -0.083 0.000 1.176 108 A CA 1.579 53.605 52.037 -0.018 0.000 0.628 108 A CB -0.473 18.536 19.000 0.015 0.000 0.816 108 A HN 0.563 nan 8.150 nan 0.000 0.444 109 E N -0.741 119.413 120.200 -0.076 0.000 2.208 109 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 109 E C 1.943 178.482 176.600 -0.102 0.000 0.988 109 E CA 0.965 57.297 56.400 -0.114 0.000 0.828 109 E CB -0.018 29.644 29.700 -0.064 0.000 0.763 109 E HN 0.798 nan 8.360 nan 0.000 0.478 110 E N 1.148 121.310 120.200 -0.063 0.000 2.072 110 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 110 E C 1.124 177.693 176.600 -0.052 0.000 0.982 110 E CA 0.776 57.148 56.400 -0.047 0.000 0.803 110 E CB 0.234 29.917 29.700 -0.028 0.000 0.755 110 E HN 0.170 nan 8.360 nan 0.000 0.453 111 E N 0.254 120.421 120.200 -0.056 0.000 2.445 111 E HA 0.013 4.362 4.350 -0.001 0.000 0.189 111 E C -0.396 176.155 176.600 -0.082 0.000 1.069 111 E CA -0.083 56.288 56.400 -0.048 0.000 0.871 111 E CB 0.209 29.893 29.700 -0.026 0.000 0.991 111 E HN 0.132 nan 8.360 nan 0.000 0.481 112 K N 1.401 121.706 120.400 -0.158 0.000 2.948 112 K HA -0.196 4.124 4.320 -0.001 0.000 0.253 112 K C -0.323 176.091 176.600 -0.311 0.000 0.970 112 K CA 0.626 56.723 56.287 -0.317 0.000 0.716 112 K CB -0.864 31.535 32.500 -0.168 0.000 1.249 112 K HN 0.107 nan 8.250 nan 0.000 0.483 113 D N 0.141 120.427 120.400 -0.190 0.000 2.483 113 D HA 0.070 4.710 4.640 -0.001 0.000 0.220 113 D C 0.540 176.820 176.300 -0.034 0.000 1.173 113 D CA -0.138 53.834 54.000 -0.046 0.000 0.964 113 D CB 0.037 40.848 40.800 0.019 0.000 1.046 113 D HN 0.182 nan 8.370 nan 0.000 0.517 114 Y N 0.966 121.309 120.300 0.071 0.000 2.274 114 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 114 Y C 2.601 178.560 175.900 0.099 0.000 1.145 114 Y CA 0.750 58.894 58.100 0.072 0.000 1.203 114 Y CB 0.098 38.592 38.460 0.057 0.000 0.984 114 Y HN 0.293 nan 8.280 nan 0.000 0.533 115 S N -0.843 115.017 115.700 0.266 0.000 2.368 115 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 115 S C 2.043 176.814 174.600 0.285 0.000 1.029 115 S CA 1.784 60.143 58.200 0.266 0.000 0.988 115 S CB -0.475 62.879 63.200 0.256 0.000 0.838 115 S HN 0.472 nan 8.310 nan 0.000 0.462 116 T N 1.545 116.256 114.554 0.262 0.000 2.857 116 T HA -0.001 4.348 4.350 -0.001 0.000 0.266 116 T C 1.894 176.673 174.700 0.132 0.000 1.048 116 T CA 1.029 63.245 62.100 0.193 0.000 1.139 116 T CB -0.159 68.842 68.868 0.223 0.000 0.874 116 T HN 0.147 nan 8.240 nan 0.000 0.455 117 R N 2.000 122.565 120.500 0.109 0.000 2.096 117 R HA 0.138 4.477 4.340 -0.001 0.000 0.235 117 R C 2.300 178.655 176.300 0.092 0.000 1.127 117 R CA 1.597 57.744 56.100 0.078 0.000 0.968 117 R CB -0.943 29.384 30.300 0.045 0.000 0.861 117 R HN 0.343 nan 8.270 nan 0.000 0.440 118 A N -0.515 122.385 122.820 0.133 0.000 1.968 118 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 118 A C 2.045 179.696 177.584 0.112 0.000 1.169 118 A CA 1.146 53.260 52.037 0.128 0.000 0.638 118 A CB -0.761 18.332 19.000 0.155 0.000 0.812 118 A HN 0.490 nan 8.150 nan 0.000 0.446 119 F N 0.563 120.464 119.950 -0.082 0.000 2.146 119 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 119 F C 1.607 177.370 175.800 -0.062 0.000 1.096 119 F CA 1.426 59.299 58.000 -0.213 0.000 1.275 119 F CB -0.307 38.225 39.000 -0.780 0.000 1.008 119 F HN 0.104 nan 8.300 nan 0.000 0.480 120 L N 0.263 121.313 121.223 -0.290 0.000 2.465 120 L HA -0.109 4.231 4.340 -0.001 0.000 0.224 120 L C 2.229 179.073 176.870 -0.044 0.000 1.145 120 L CA 0.992 55.690 54.840 -0.237 0.000 0.834 120 L CB -0.674 41.346 42.059 -0.064 0.000 0.944 120 L HN 0.169 nan 8.230 nan 0.000 0.451 121 E N -0.039 120.151 120.200 -0.017 0.000 2.118 121 E HA -0.291 4.059 4.350 -0.001 0.000 0.195 121 E C 1.939 178.541 176.600 0.002 0.000 0.992 121 E CA 1.519 57.929 56.400 0.017 0.000 0.804 121 E CB -0.248 29.474 29.700 0.036 0.000 0.741 121 E HN 0.448 nan 8.360 nan 0.000 0.458 122 W N -0.560 120.611 121.300 -0.215 0.000 2.358 122 W HA -0.174 4.486 4.660 -0.001 0.000 0.303 122 W C 1.490 177.779 176.519 -0.383 0.000 1.208 122 W CA 1.679 58.833 57.345 -0.318 0.000 1.274 122 W CB -0.313 28.871 29.460 -0.460 0.000 1.138 122 W HN 0.102 nan 8.180 nan 0.000 0.515 123 F N -0.213 119.724 119.950 -0.022 0.000 2.293 123 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 123 F C 2.121 177.808 175.800 -0.189 0.000 1.089 123 F CA 1.205 59.142 58.000 -0.105 0.000 1.377 123 F CB -0.721 38.220 39.000 -0.098 0.000 1.051 123 F HN -0.207 nan 8.300 nan 0.000 0.511 124 I N 0.031 120.613 120.570 0.021 0.000 2.179 124 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 124 I C 2.093 178.170 176.117 -0.065 0.000 1.088 124 I CA 1.187 62.492 61.300 0.007 0.000 1.357 124 I CB -0.519 37.523 38.000 0.070 0.000 1.051 124 I HN 0.118 nan 8.210 nan 0.000 0.409 125 N N 0.515 119.122 118.700 -0.155 0.000 2.188 125 N HA -0.211 4.528 4.740 -0.001 0.000 0.184 125 N C 1.841 177.168 175.510 -0.305 0.000 1.018 125 N CA 1.130 54.050 53.050 -0.216 0.000 0.858 125 N CB -0.367 37.959 38.487 -0.268 0.000 0.989 125 N HN 0.431 nan 8.380 nan 0.000 0.426 126 E N 1.178 121.082 120.200 -0.494 0.000 2.110 126 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 126 E C 1.226 177.677 176.600 -0.249 0.000 0.988 126 E CA 0.986 57.062 56.400 -0.540 0.000 0.804 126 E CB 0.146 29.266 29.700 -0.966 0.000 0.745 126 E HN 0.260 nan 8.360 nan 0.000 0.458 127 Q N 0.291 119.991 119.800 -0.167 0.000 2.297 127 Q HA -0.035 4.305 4.340 -0.001 0.000 0.204 127 Q C 2.325 178.311 176.000 -0.025 0.000 0.962 127 Q CA 0.545 56.303 55.803 -0.075 0.000 0.879 127 Q CB 0.050 28.735 28.738 -0.089 0.000 0.947 127 Q HN 0.236 nan 8.270 nan 0.000 0.462 128 V N 0.963 120.856 119.914 -0.035 0.000 2.358 128 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 128 V C 2.076 178.179 176.094 0.014 0.000 1.047 128 V CA 1.717 64.020 62.300 0.006 0.000 1.035 128 V CB -0.374 31.444 31.823 -0.009 0.000 0.658 128 V HN 0.354 nan 8.190 nan 0.000 0.452 129 E N -0.370 119.814 120.200 -0.026 0.000 2.072 129 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 129 E C 2.359 178.988 176.600 0.049 0.000 0.985 129 E CA 1.070 57.466 56.400 -0.006 0.000 0.801 129 E CB -0.101 29.567 29.700 -0.055 0.000 0.750 129 E HN 0.588 nan 8.360 nan 0.000 0.452 130 E N 0.869 121.100 120.200 0.052 0.000 2.058 130 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 130 E C 2.008 178.719 176.600 0.185 0.000 0.997 130 E CA 1.019 57.491 56.400 0.119 0.000 0.801 130 E CB -0.054 29.715 29.700 0.115 0.000 0.746 130 E HN 0.357 nan 8.360 nan 0.000 0.450 131 E N 0.372 120.675 120.200 0.171 0.000 2.047 131 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 131 E C 2.032 178.808 176.600 0.294 0.000 0.987 131 E CA 0.873 57.435 56.400 0.270 0.000 0.799 131 E CB -0.073 29.756 29.700 0.215 0.000 0.752 131 E HN 0.166 nan 8.360 nan 0.000 0.449 132 A N 0.783 123.711 122.820 0.180 0.000 2.015 132 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 132 A C 2.212 179.861 177.584 0.108 0.000 1.163 132 A CA 1.584 53.694 52.037 0.121 0.000 0.646 132 A CB -0.391 18.653 19.000 0.074 0.000 0.806 132 A HN 0.200 nan 8.150 nan 0.000 0.448 133 S N -0.664 115.126 115.700 0.150 0.000 2.355 133 S HA -0.104 4.365 4.470 -0.001 0.000 0.222 133 S C 1.890 176.622 174.600 0.220 0.000 1.031 133 S CA 1.616 59.931 58.200 0.191 0.000 0.993 133 S CB -0.383 62.968 63.200 0.252 0.000 0.859 133 S HN 0.286 nan 8.310 nan 0.000 0.453 134 V N 1.719 121.803 119.914 0.284 0.000 2.379 134 V HA -0.037 4.082 4.120 -0.001 0.000 0.245 134 V C 2.538 178.736 176.094 0.174 0.000 1.044 134 V CA 1.965 64.456 62.300 0.319 0.000 1.036 134 V CB -0.653 31.419 31.823 0.415 0.000 0.664 134 V HN 0.403 nan 8.190 nan 0.000 0.453 135 K N 1.047 121.479 120.400 0.054 0.000 2.097 135 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 135 K C 2.142 178.651 176.600 -0.151 0.000 1.049 135 K CA 1.656 57.803 56.287 -0.234 0.000 0.933 135 K CB -0.379 31.939 32.500 -0.304 0.000 0.717 135 K HN 0.383 nan 8.250 nan 0.000 0.442 136 K N 0.216 120.567 120.400 -0.082 0.000 2.032 136 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 136 K C 1.875 178.369 176.600 -0.177 0.000 1.048 136 K CA 1.906 58.129 56.287 -0.108 0.000 0.927 136 K CB -0.163 32.295 32.500 -0.070 0.000 0.712 136 K HN 0.205 nan 8.250 nan 0.000 0.441 137 I N 0.989 121.419 120.570 -0.234 0.000 2.500 137 I HA -0.197 3.972 4.170 -0.001 0.000 0.252 137 I C 2.330 178.181 176.117 -0.443 0.000 1.142 137 I CA 0.359 61.394 61.300 -0.443 0.000 1.451 137 I CB -0.101 37.437 38.000 -0.769 0.000 1.093 137 I HN 0.204 nan 8.210 nan 0.000 0.430 138 L N 0.801 121.866 121.223 -0.263 0.000 2.017 138 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 138 L C 2.069 178.869 176.870 -0.117 0.000 1.073 138 L CA 1.780 56.536 54.840 -0.141 0.000 0.745 138 L CB -0.344 41.681 42.059 -0.058 0.000 0.894 138 L HN 0.234 nan 8.230 nan 0.000 0.432 139 D N -0.133 120.192 120.400 -0.125 0.000 2.178 139 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 139 D C 2.109 178.387 176.300 -0.037 0.000 0.980 139 D CA 1.136 55.092 54.000 -0.074 0.000 0.842 139 D CB 0.031 40.776 40.800 -0.092 0.000 0.948 139 D HN 0.406 nan 8.370 nan 0.000 0.472 140 K N 0.038 120.378 120.400 -0.101 0.000 2.217 140 K HA 0.040 4.360 4.320 -0.001 0.000 0.202 140 K C 2.135 178.751 176.600 0.026 0.000 1.051 140 K CA 0.295 56.542 56.287 -0.065 0.000 0.952 140 K CB 0.158 32.560 32.500 -0.163 0.000 0.736 140 K HN 0.133 nan 8.250 nan 0.000 0.453 141 L N 0.631 121.828 121.223 -0.043 0.000 2.270 141 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 141 L C 2.037 178.928 176.870 0.035 0.000 1.104 141 L CA 0.909 55.742 54.840 -0.012 0.000 0.804 141 L CB -0.080 41.938 42.059 -0.068 0.000 0.937 141 L HN 0.038 nan 8.230 nan 0.000 0.450 142 K N -0.546 119.881 120.400 0.045 0.000 2.217 142 K HA -0.141 4.178 4.320 -0.001 0.000 0.202 142 K C 1.930 178.583 176.600 0.089 0.000 1.051 142 K CA 1.094 57.415 56.287 0.057 0.000 0.952 142 K CB -0.038 32.493 32.500 0.051 0.000 0.736 142 K HN 0.103 nan 8.250 nan 0.000 0.453 143 F N 0.772 120.700 119.950 -0.036 0.000 2.407 143 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 143 F C 0.657 176.445 175.800 -0.020 0.000 1.097 143 F CA 0.429 58.411 58.000 -0.030 0.000 1.422 143 F CB 0.337 39.313 39.000 -0.040 0.000 1.067 143 F HN -0.181 nan 8.300 nan 0.000 0.539 144 A N 0.037 122.883 122.820 0.043 0.000 3.258 144 A HA 0.330 4.649 4.320 -0.001 0.000 0.318 144 A C 1.035 178.614 177.584 -0.009 0.000 0.990 144 A CA -0.568 51.460 52.037 -0.015 0.000 0.885 144 A CB -0.088 18.952 19.000 0.067 0.000 1.090 144 A HN 0.280 nan 8.150 nan 0.000 0.479 145 K N -0.017 120.363 120.400 -0.033 0.000 2.007 145 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 145 K C 0.102 176.695 176.600 -0.013 0.000 1.047 145 K CA 1.374 57.653 56.287 -0.014 0.000 0.937 145 K CB 0.150 32.640 32.500 -0.018 0.000 0.718 145 K HN 0.421 nan 8.250 nan 0.000 0.438 146 D N 0.076 120.459 120.400 -0.029 0.000 2.368 146 D HA 0.020 4.659 4.640 -0.001 0.000 0.218 146 D C -0.414 175.872 176.300 -0.022 0.000 1.112 146 D CA 0.309 54.295 54.000 -0.023 0.000 0.834 146 D CB 0.785 41.568 40.800 -0.029 0.000 0.953 146 D HN -0.099 nan 8.370 nan 0.000 0.505 147 S N 1.316 117.004 115.700 -0.020 0.000 2.532 147 S HA 0.332 4.802 4.470 -0.001 0.000 0.318 147 S C -1.989 172.621 174.600 0.018 0.000 1.083 147 S CA -1.481 56.713 58.200 -0.010 0.000 1.131 147 S CB 1.259 64.445 63.200 -0.023 0.000 0.973 147 S HN -0.198 nan 8.310 nan 0.000 0.468 148 P HA 0.046 nan 4.420 nan 0.000 0.236 148 P C 0.884 178.228 177.300 0.074 0.000 1.177 148 P CA 0.481 63.606 63.100 0.042 0.000 0.773 148 P CB 0.248 31.961 31.700 0.022 0.000 0.878 149 Q N -0.417 119.414 119.800 0.051 0.000 2.079 149 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 149 Q C 2.019 178.103 176.000 0.140 0.000 0.974 149 Q CA 1.315 57.157 55.803 0.065 0.000 0.840 149 Q CB -0.803 27.949 28.738 0.024 0.000 0.898 149 Q HN 0.280 nan 8.270 nan 0.000 0.430 150 I N -0.358 120.280 120.570 0.114 0.000 2.500 150 I HA -0.158 4.011 4.170 -0.001 0.000 0.252 150 I C 1.865 178.064 176.117 0.137 0.000 1.142 150 I CA 0.291 61.668 61.300 0.128 0.000 1.451 150 I CB -0.109 37.970 38.000 0.133 0.000 1.093 150 I HN 0.175 nan 8.210 nan 0.000 0.430 151 L N 0.471 121.774 121.223 0.133 0.000 2.131 151 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 151 L C 2.247 179.228 176.870 0.185 0.000 1.092 151 L CA 1.768 56.688 54.840 0.133 0.000 0.759 151 L CB -0.632 41.469 42.059 0.071 0.000 0.903 151 L HN 0.165 nan 8.230 nan 0.000 0.435 152 F N -0.569 119.413 119.950 0.053 0.000 2.146 152 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 152 F C 2.237 178.066 175.800 0.048 0.000 1.096 152 F CA 1.745 59.776 58.000 0.051 0.000 1.275 152 F CB -0.109 38.908 39.000 0.029 0.000 1.008 152 F HN 0.028 nan 8.300 nan 0.000 0.480 153 M N -0.482 119.229 119.600 0.184 0.000 2.319 153 M HA -0.149 4.330 4.480 -0.001 0.000 0.265 153 M C 2.225 178.503 176.300 -0.036 0.000 1.068 153 M CA 1.190 56.529 55.300 0.065 0.000 1.118 153 M CB -0.368 32.302 32.600 0.117 0.000 1.395 153 M HN 0.280 nan 8.290 nan 0.000 0.435 154 L N -0.002 121.217 121.223 -0.005 0.000 2.156 154 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 154 L C 1.849 178.607 176.870 -0.186 0.000 1.095 154 L CA 1.308 56.099 54.840 -0.081 0.000 0.770 154 L CB -0.226 41.840 42.059 0.010 0.000 0.914 154 L HN 0.255 nan 8.230 nan 0.000 0.439 155 D N -0.136 120.243 120.400 -0.036 0.000 2.144 155 D HA -0.258 4.382 4.640 -0.001 0.000 0.199 155 D C 2.212 178.389 176.300 -0.205 0.000 0.984 155 D CA 1.208 55.170 54.000 -0.065 0.000 0.834 155 D CB 0.128 40.947 40.800 0.032 0.000 0.955 155 D HN 0.051 nan 8.370 nan 0.000 0.465 156 K N 0.143 120.396 120.400 -0.246 0.000 2.103 156 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 156 K C 1.877 178.386 176.600 -0.153 0.000 1.052 156 K CA 0.959 57.120 56.287 -0.210 0.000 0.945 156 K CB 0.067 32.434 32.500 -0.221 0.000 0.722 156 K HN 0.215 nan 8.250 nan 0.000 0.443 157 E N 0.411 120.512 120.200 -0.165 0.000 2.150 157 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 157 E C 1.857 178.366 176.600 -0.152 0.000 0.985 157 E CA 0.816 57.129 56.400 -0.145 0.000 0.814 157 E CB 0.088 29.696 29.700 -0.154 0.000 0.752 157 E HN 0.315 nan 8.360 nan 0.000 0.466 158 L N 0.825 121.902 121.223 -0.242 0.000 2.418 158 L HA -0.032 4.307 4.340 -0.001 0.000 0.218 158 L C 2.417 179.257 176.870 -0.050 0.000 1.125 158 L CA 0.515 55.238 54.840 -0.196 0.000 0.835 158 L CB -0.201 41.520 42.059 -0.564 0.000 0.953 158 L HN 0.128 nan 8.230 nan 0.000 0.454 159 S N 0.003 115.653 115.700 -0.085 0.000 2.515 159 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 159 S C 2.074 176.660 174.600 -0.022 0.000 0.987 159 S CA 0.592 58.769 58.200 -0.040 0.000 0.936 159 S CB -0.080 63.086 63.200 -0.058 0.000 0.766 159 S HN 0.323 nan 8.310 nan 0.000 0.528 160 A N 1.757 124.562 122.820 -0.025 0.000 1.972 160 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 160 A C 1.564 179.140 177.584 -0.013 0.000 1.169 160 A CA 0.636 52.661 52.037 -0.019 0.000 0.635 160 A CB -0.406 18.580 19.000 -0.022 0.000 0.810 160 A HN 0.544 nan 8.150 nan 0.000 0.446 161 R N 0.189 120.691 120.500 0.003 0.000 2.221 161 R HA 0.526 4.865 4.340 -0.001 0.000 0.327 161 R C -0.781 175.494 176.300 -0.042 0.000 1.033 161 R CA 0.323 56.401 56.100 -0.037 0.000 0.887 161 R CB 0.513 30.767 30.300 -0.077 0.000 1.057 161 R HN 0.325 nan 8.270 nan 0.000 0.455 162 A N 5.916 128.704 122.820 -0.054 0.000 2.413 162 A HA 0.647 4.966 4.320 -0.001 0.000 0.307 162 A C -2.536 175.016 177.584 -0.053 0.000 1.087 162 A CA -1.781 50.235 52.037 -0.036 0.000 0.750 162 A CB 1.452 20.441 19.000 -0.017 0.000 1.296 162 A HN 0.604 nan 8.150 nan 0.000 0.423 163 P HA 0.211 nan 4.420 nan 0.000 0.269 163 P C -0.319 176.959 177.300 -0.036 0.000 1.209 163 P CA 0.113 63.189 63.100 -0.041 0.000 0.776 163 P CB 0.903 32.595 31.700 -0.013 0.000 0.876 164 K N 0.843 121.217 120.400 -0.044 0.000 2.348 164 K HA 0.055 4.375 4.320 -0.001 0.000 0.194 164 K C 1.732 178.313 176.600 -0.031 0.000 1.052 164 K CA 0.037 56.302 56.287 -0.037 0.000 1.004 164 K CB -0.095 32.379 32.500 -0.043 0.000 0.873 164 K HN 0.180 nan 8.250 nan 0.000 0.523 165 L N 2.066 123.268 121.223 -0.035 0.000 2.023 165 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 165 L C -1.279 175.577 176.870 -0.023 0.000 1.073 165 L CA 1.568 56.388 54.840 -0.033 0.000 0.745 165 L CB -0.763 41.270 42.059 -0.044 0.000 0.900 165 L HN -0.051 nan 8.230 nan 0.000 0.435 166 P HA -0.178 nan 4.420 nan 0.000 0.218 166 P C 1.369 178.666 177.300 -0.004 0.000 1.154 166 P CA 1.968 65.064 63.100 -0.006 0.000 0.872 166 P CB -0.384 31.319 31.700 0.005 0.000 0.790 167 G N -1.684 107.113 108.800 -0.006 0.000 2.744 167 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.211 167 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.211 167 G C 1.160 176.055 174.900 -0.007 0.000 1.143 167 G CA 0.199 45.297 45.100 -0.004 0.000 0.788 167 G HN 0.263 nan 8.290 nan 0.000 0.534 168 L N -0.110 121.106 121.223 -0.011 0.000 2.609 168 L HA 0.291 4.630 4.340 -0.001 0.000 0.230 168 L C 0.594 177.456 176.870 -0.012 0.000 1.087 168 L CA -0.416 54.417 54.840 -0.012 0.000 0.874 168 L CB -0.018 42.031 42.059 -0.017 0.000 1.114 168 L HN 0.003 nan 8.230 nan 0.000 0.488 169 L N -0.325 120.891 121.223 -0.011 0.000 2.600 169 L HA 0.241 4.581 4.340 -0.001 0.000 0.221 169 L C 0.683 177.550 176.870 -0.005 0.000 1.197 169 L CA -0.387 54.447 54.840 -0.010 0.000 0.838 169 L CB -0.096 41.957 42.059 -0.011 0.000 1.474 169 L HN 0.049 nan 8.230 nan 0.000 0.514 170 M N 0.725 120.323 119.600 -0.004 0.000 2.255 170 M HA -0.056 4.424 4.480 -0.001 0.000 0.356 170 M C -0.023 176.279 176.300 0.002 0.000 1.338 170 M CA 0.640 55.940 55.300 -0.001 0.000 0.962 170 M CB -0.149 32.452 32.600 0.001 0.000 1.877 170 M HN 0.369 nan 8.290 nan 0.000 0.463 171 Q N 1.480 121.281 119.800 0.003 0.000 2.257 171 Q HA 0.827 5.167 4.340 -0.001 0.000 0.262 171 Q C -0.348 175.656 176.000 0.007 0.000 0.997 171 Q CA -0.168 55.638 55.803 0.005 0.000 0.873 171 Q CB 2.351 31.091 28.738 0.004 0.000 1.312 171 Q HN 0.816 nan 8.270 nan 0.000 0.450 172 G N 0.000 108.805 108.800 0.009 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 172 G CA 0.000 45.106 45.100 0.010 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925