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 2wyc_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAEK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.651 174.700 -0.081 0.000 1.109 6 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 6 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 7 G N 0.844 109.594 108.800 -0.084 0.000 2.160 7 G HA2 -0.180 3.780 3.960 0.001 0.000 0.251 7 G HA3 -0.180 3.780 3.960 0.001 0.000 0.251 7 G C -0.223 174.607 174.900 -0.118 0.000 1.008 7 G CA 0.632 45.688 45.100 -0.074 0.000 0.724 7 G HN 0.801 nan 8.290 nan 0.000 0.514 8 L N 0.177 121.264 121.223 -0.227 0.000 2.287 8 L HA 0.802 5.142 4.340 0.001 0.000 0.287 8 L C 0.349 176.991 176.870 -0.379 0.000 1.022 8 L CA -0.087 54.502 54.840 -0.419 0.000 0.814 8 L CB 1.920 43.447 42.059 -0.887 0.000 1.217 8 L HN 0.515 nan 8.230 nan 0.000 0.420 9 A N 3.183 125.926 122.820 -0.129 0.000 2.540 9 A HA 0.924 5.245 4.320 0.001 0.000 0.297 9 A C -1.376 176.291 177.584 0.138 0.000 1.056 9 A CA -0.239 51.824 52.037 0.043 0.000 0.700 9 A CB 1.737 20.738 19.000 0.002 0.000 1.280 9 A HN 0.748 nan 8.150 nan 0.000 0.398 10 A N 1.262 124.185 122.820 0.172 0.000 2.515 10 A HA 0.780 5.100 4.320 0.001 0.000 0.298 10 A C -1.417 176.170 177.584 0.005 0.000 1.059 10 A CA -0.296 51.793 52.037 0.086 0.000 0.698 10 A CB 1.582 20.638 19.000 0.094 0.000 1.289 10 A HN 0.956 nan 8.150 nan 0.000 0.404 11 D N 0.919 121.303 120.400 -0.026 0.000 2.256 11 D HA 0.628 5.269 4.640 0.001 0.000 0.240 11 D C -0.874 175.352 176.300 -0.124 0.000 1.062 11 D CA -0.069 53.895 54.000 -0.060 0.000 0.832 11 D CB 0.706 41.483 40.800 -0.037 0.000 1.135 11 D HN 0.408 nan 8.370 nan 0.000 0.484 12 I N 3.585 124.030 120.570 -0.207 0.000 2.406 12 I HA 0.446 4.616 4.170 0.001 0.000 0.290 12 I C 0.092 175.963 176.117 -0.410 0.000 0.999 12 I CA -0.865 60.184 61.300 -0.419 0.000 1.124 12 I CB 1.738 39.291 38.000 -0.746 0.000 1.289 12 I HN 0.186 nan 8.210 nan 0.000 0.441 13 R N 5.549 125.856 120.500 -0.322 0.000 2.445 13 R HA 0.474 4.814 4.340 0.001 0.000 0.308 13 R C -1.476 174.763 176.300 -0.103 0.000 0.961 13 R CA -0.655 55.363 56.100 -0.136 0.000 0.862 13 R CB 2.152 32.408 30.300 -0.074 0.000 1.144 13 R HN 0.533 nan 8.270 nan 0.000 0.447 14 W N 2.589 123.959 121.300 0.117 0.000 2.478 14 W HA 0.221 4.881 4.660 0.001 0.000 0.318 14 W C 0.418 176.993 176.519 0.094 0.000 1.062 14 W CA -0.573 56.859 57.345 0.145 0.000 1.210 14 W CB 2.122 31.626 29.460 0.075 0.000 1.325 14 W HN 0.607 nan 8.180 nan 0.000 0.496 15 T N -0.270 114.493 114.554 0.348 0.000 2.888 15 T HA 0.654 5.004 4.350 0.001 0.000 0.283 15 T C 0.504 175.247 174.700 0.071 0.000 1.013 15 T CA -0.742 61.454 62.100 0.159 0.000 0.938 15 T CB 0.732 69.692 68.868 0.155 0.000 1.298 15 T HN 0.450 nan 8.240 nan 0.000 0.580 16 A N -0.046 122.700 122.820 -0.124 0.000 2.561 16 A HA 0.365 4.685 4.320 0.001 0.000 0.234 16 A C 0.110 177.438 177.584 -0.427 0.000 1.055 16 A CA 0.059 51.818 52.037 -0.464 0.000 0.756 16 A CB -1.344 17.131 19.000 -0.874 0.000 0.986 16 A HN 1.281 nan 8.150 nan 0.000 0.505 17 Y N -0.819 119.522 120.300 0.067 0.000 4.907 17 Y HA -0.222 4.328 4.550 0.001 0.000 0.246 17 Y C 1.537 177.478 175.900 0.068 0.000 0.968 17 Y CA 1.285 59.417 58.100 0.054 0.000 1.961 17 Y CB -1.896 36.595 38.460 0.053 0.000 1.487 17 Y HN 2.401 nan 8.280 nan 0.000 0.575 18 G N -0.782 108.118 108.800 0.165 0.000 2.182 18 G HA2 -0.131 3.830 3.960 0.001 0.000 0.248 18 G HA3 -0.131 3.830 3.960 0.001 0.000 0.248 18 G C -0.183 174.925 174.900 0.347 0.000 1.042 18 G CA -0.141 45.075 45.100 0.193 0.000 0.775 18 G HN 0.734 nan 8.290 nan 0.000 0.501 19 V N 2.542 122.640 119.914 0.308 0.000 2.427 19 V HA 0.397 4.517 4.120 0.001 0.000 0.268 19 V C -1.050 175.119 176.094 0.126 0.000 1.046 19 V CA -0.969 61.446 62.300 0.192 0.000 0.970 19 V CB 1.221 33.121 31.823 0.128 0.000 1.001 19 V HN 0.335 nan 8.190 nan 0.000 0.476 20 P HA 0.319 nan 4.420 nan 0.000 0.288 20 P C -0.966 176.061 177.300 -0.455 0.000 1.267 20 P CA -0.361 62.533 63.100 -0.344 0.000 0.815 20 P CB 0.851 32.364 31.700 -0.313 0.000 0.989 21 H N 3.150 122.066 119.070 -0.257 0.000 2.762 21 H HA 0.373 4.929 4.556 0.001 0.000 0.310 21 H C -0.205 175.009 175.328 -0.191 0.000 1.004 21 H CA -0.573 55.383 56.048 -0.153 0.000 1.267 21 H CB 0.777 30.477 29.762 -0.103 0.000 1.437 21 H HN 0.275 nan 8.280 nan 0.000 0.498 22 I N 3.411 123.936 120.570 -0.074 0.000 2.331 22 I HA 0.246 4.417 4.170 0.001 0.000 0.292 22 I C 0.434 176.535 176.117 -0.026 0.000 0.998 22 I CA -0.122 61.131 61.300 -0.079 0.000 1.267 22 I CB 0.973 38.934 38.000 -0.064 0.000 1.386 22 I HN 0.280 nan 8.210 nan 0.000 0.476 23 R N 4.855 125.339 120.500 -0.027 0.000 2.480 23 R HA 0.908 5.249 4.340 0.001 0.000 0.306 23 R C -1.020 175.282 176.300 0.004 0.000 0.958 23 R CA -0.745 55.352 56.100 -0.006 0.000 0.861 23 R CB 2.117 32.412 30.300 -0.009 0.000 1.171 23 R HN 0.776 nan 8.270 nan 0.000 0.445 24 A N 1.620 124.450 122.820 0.016 0.000 2.609 24 A HA 0.296 4.617 4.320 0.001 0.000 0.291 24 A C -0.116 177.480 177.584 0.020 0.000 1.096 24 A CA -0.862 51.190 52.037 0.025 0.000 0.684 24 A CB 1.475 20.502 19.000 0.045 0.000 1.282 24 A HN 0.824 nan 8.150 nan 0.000 0.412 25 K N -0.403 120.008 120.400 0.018 0.000 2.400 25 K HA 0.198 4.518 4.320 0.001 0.000 0.194 25 K C -0.370 176.238 176.600 0.014 0.000 1.033 25 K CA 1.185 57.480 56.287 0.013 0.000 1.021 25 K CB -0.065 32.440 32.500 0.008 0.000 0.808 25 K HN 0.708 nan 8.250 nan 0.000 0.505 26 D N -1.037 119.376 120.400 0.021 0.000 2.665 26 D HA 0.092 4.733 4.640 0.001 0.000 0.287 26 D C -0.102 176.220 176.300 0.037 0.000 1.266 26 D CA -0.786 53.228 54.000 0.023 0.000 0.830 26 D CB 0.831 41.641 40.800 0.017 0.000 1.356 26 D HN -0.176 nan 8.370 nan 0.000 0.437 27 E N -0.311 119.912 120.200 0.038 0.000 2.110 27 E HA -0.039 4.312 4.350 0.001 0.000 0.193 27 E C 1.817 178.465 176.600 0.081 0.000 0.988 27 E CA 1.307 57.740 56.400 0.055 0.000 0.804 27 E CB -0.021 29.705 29.700 0.044 0.000 0.745 27 E HN 0.354 nan 8.360 nan 0.000 0.458 28 R N -0.384 120.158 120.500 0.071 0.000 2.080 28 R HA -0.095 4.245 4.340 0.001 0.000 0.236 28 R C 2.488 178.853 176.300 0.107 0.000 1.137 28 R CA 1.389 57.540 56.100 0.086 0.000 0.943 28 R CB -0.756 29.571 30.300 0.046 0.000 0.846 28 R HN 0.286 nan 8.270 nan 0.000 0.431 29 G N 1.247 110.093 108.800 0.076 0.000 2.440 29 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 29 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 29 G C 1.362 176.354 174.900 0.153 0.000 1.154 29 G CA 0.466 45.631 45.100 0.108 0.000 0.767 29 G HN 0.161 nan 8.290 nan 0.000 0.552 30 L N 1.361 122.650 121.223 0.111 0.000 2.017 30 L HA 0.145 4.485 4.340 0.001 0.000 0.208 30 L C 2.892 179.841 176.870 0.132 0.000 1.073 30 L CA 2.353 57.251 54.840 0.098 0.000 0.745 30 L CB -0.934 41.169 42.059 0.073 0.000 0.894 30 L HN 0.174 nan 8.230 nan 0.000 0.432 31 G N -1.865 107.037 108.800 0.170 0.000 2.442 31 G HA2 -0.381 3.580 3.960 0.001 0.000 0.219 31 G HA3 -0.381 3.580 3.960 0.001 0.000 0.219 31 G C 1.538 176.574 174.900 0.227 0.000 1.141 31 G CA 0.976 46.214 45.100 0.228 0.000 0.763 31 G HN 0.483 nan 8.290 nan 0.000 0.554 32 Y N 2.002 122.356 120.300 0.090 0.000 2.081 32 Y HA -0.140 4.410 4.550 0.001 0.000 0.280 32 Y C 2.804 178.743 175.900 0.064 0.000 1.163 32 Y CA 1.644 59.790 58.100 0.077 0.000 1.135 32 Y CB -0.707 37.787 38.460 0.057 0.000 0.970 32 Y HN 0.123 nan 8.280 nan 0.000 0.498 33 G N -0.142 108.694 108.800 0.059 0.000 2.418 33 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 33 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 33 G C 1.800 176.687 174.900 -0.022 0.000 1.158 33 G CA 1.198 46.273 45.100 -0.042 0.000 0.771 33 G HN 0.481 nan 8.290 nan 0.000 0.545 34 I N 1.266 121.838 120.570 0.003 0.000 2.127 34 I HA -0.112 4.058 4.170 0.001 0.000 0.241 34 I C 3.109 179.127 176.117 -0.165 0.000 1.075 34 I CA 1.199 62.498 61.300 -0.001 0.000 1.334 34 I CB -0.576 37.494 38.000 0.118 0.000 1.040 34 I HN 0.238 nan 8.210 nan 0.000 0.405 35 G N -0.331 108.206 108.800 -0.438 0.000 2.418 35 G HA2 -0.320 3.640 3.960 0.001 0.000 0.217 35 G HA3 -0.320 3.640 3.960 0.001 0.000 0.217 35 G C 1.652 176.424 174.900 -0.213 0.000 1.158 35 G CA 0.745 45.369 45.100 -0.793 0.000 0.771 35 G HN 0.364 nan 8.290 nan 0.000 0.545 36 Y N 1.894 122.050 120.300 -0.240 0.000 2.114 36 Y HA -0.016 4.535 4.550 0.001 0.000 0.284 36 Y C 2.980 178.798 175.900 -0.137 0.000 1.143 36 Y CA 1.780 59.774 58.100 -0.177 0.000 1.135 36 Y CB -0.397 37.926 38.460 -0.228 0.000 0.980 36 Y HN 0.245 nan 8.280 nan 0.000 0.499 37 A N -0.667 122.229 122.820 0.126 0.000 1.902 37 A HA -0.267 4.054 4.320 0.001 0.000 0.217 37 A C 2.150 179.724 177.584 -0.018 0.000 1.181 37 A CA 1.807 53.943 52.037 0.165 0.000 0.623 37 A CB -1.615 17.493 19.000 0.180 0.000 0.818 37 A HN 0.721 nan 8.150 nan 0.000 0.443 38 Y N 0.556 120.791 120.300 -0.107 0.000 2.181 38 Y HA -0.087 4.464 4.550 0.001 0.000 0.288 38 Y C 2.672 178.467 175.900 -0.174 0.000 1.146 38 Y CA 1.120 59.184 58.100 -0.059 0.000 1.164 38 Y CB -0.495 38.007 38.460 0.070 0.000 0.982 38 Y HN 0.314 nan 8.280 nan 0.000 0.515 39 A N 0.372 122.982 122.820 -0.349 0.000 1.933 39 A HA -0.221 4.100 4.320 0.001 0.000 0.218 39 A C 2.367 179.165 177.584 -1.311 0.000 1.175 39 A CA 1.734 53.303 52.037 -0.780 0.000 0.628 39 A CB -0.823 17.547 19.000 -1.050 0.000 0.814 39 A HN 0.526 nan 8.150 nan 0.000 0.444 40 R N -0.476 119.081 120.500 -1.571 0.000 2.117 40 R HA -0.183 4.157 4.340 0.001 0.000 0.243 40 R C 1.054 176.908 176.300 -0.743 0.000 1.143 40 R CA 2.014 57.198 56.100 -1.526 0.000 0.968 40 R CB -0.208 29.573 30.300 -0.866 0.000 0.863 40 R HN 0.506 nan 8.270 nan 0.000 0.444 41 D N -0.995 119.069 120.400 -0.561 0.000 2.277 41 D HA 0.012 4.652 4.640 0.001 0.000 0.209 41 D C 0.376 176.439 176.300 -0.395 0.000 0.970 41 D CA 0.700 54.469 54.000 -0.385 0.000 0.874 41 D CB 0.274 40.898 40.800 -0.292 0.000 0.982 41 D HN 0.202 nan 8.370 nan 0.000 0.504 42 N N -0.341 118.030 118.700 -0.548 0.000 2.381 42 N HA 0.178 4.919 4.740 0.001 0.000 0.257 42 N C 0.875 176.275 175.510 -0.183 0.000 1.409 42 N CA 0.019 52.792 53.050 -0.461 0.000 0.836 42 N CB 1.399 39.331 38.487 -0.926 0.000 1.384 42 N HN -0.072 nan 8.380 nan 0.000 0.490 43 A N 0.248 122.979 122.820 -0.148 0.000 1.892 43 A HA -0.186 4.134 4.320 0.001 0.000 0.218 43 A C 2.321 180.077 177.584 0.286 0.000 1.188 43 A CA 1.561 53.644 52.037 0.076 0.000 0.631 43 A CB -0.785 18.143 19.000 -0.120 0.000 0.822 43 A HN 0.453 nan 8.150 nan 0.000 0.447 44 c N -1.297 117.415 118.600 0.186 0.000 2.429 44 c HA -0.066 4.504 4.570 0.001 0.000 0.277 44 c C 2.521 176.797 174.090 0.310 0.000 1.262 44 c CA 1.010 57.529 56.329 0.315 0.000 1.733 44 c CB -1.587 41.079 42.510 0.259 0.000 2.010 44 c HN 0.688 nan 8.230 nan 0.000 0.483 45 L N 0.732 122.068 121.223 0.187 0.000 1.989 45 L HA -0.115 4.225 4.340 0.001 0.000 0.211 45 L C 2.305 179.294 176.870 0.198 0.000 1.071 45 L CA 1.823 56.754 54.840 0.151 0.000 0.749 45 L CB -1.000 41.131 42.059 0.120 0.000 0.890 45 L HN 0.245 nan 8.230 nan 0.000 0.431 46 L N -0.318 121.089 121.223 0.307 0.000 2.046 46 L HA -0.102 4.238 4.340 0.001 0.000 0.208 46 L C 2.540 179.512 176.870 0.170 0.000 1.077 46 L CA 1.951 56.949 54.840 0.263 0.000 0.747 46 L CB -0.933 41.332 42.059 0.343 0.000 0.896 46 L HN 0.351 nan 8.230 nan 0.000 0.432 47 A N -1.070 121.935 122.820 0.309 0.000 1.883 47 A HA -0.216 4.104 4.320 0.001 0.000 0.217 47 A C 2.218 179.931 177.584 0.215 0.000 1.186 47 A CA 1.777 54.012 52.037 0.330 0.000 0.624 47 A CB -0.574 18.758 19.000 0.552 0.000 0.822 47 A HN 0.501 nan 8.150 nan 0.000 0.444 48 E N -0.257 120.020 120.200 0.127 0.000 2.051 48 E HA -0.177 4.173 4.350 0.001 0.000 0.192 48 E C 1.960 178.521 176.600 -0.066 0.000 0.991 48 E CA 1.293 57.620 56.400 -0.122 0.000 0.799 48 E CB -0.239 29.328 29.700 -0.222 0.000 0.748 48 E HN 0.582 nan 8.360 nan 0.000 0.449 49 E N 0.444 120.627 120.200 -0.028 0.000 2.204 49 E HA -0.087 4.263 4.350 0.001 0.000 0.194 49 E C 2.242 178.787 176.600 -0.091 0.000 0.989 49 E CA 0.359 56.721 56.400 -0.064 0.000 0.824 49 E CB -0.195 29.480 29.700 -0.042 0.000 0.756 49 E HN 0.353 nan 8.360 nan 0.000 0.477 50 I N 0.345 120.883 120.570 -0.053 0.000 2.252 50 I HA -0.214 3.957 4.170 0.001 0.000 0.245 50 I C 2.330 178.428 176.117 -0.032 0.000 1.102 50 I CA 0.530 61.793 61.300 -0.061 0.000 1.385 50 I CB -0.146 37.825 38.000 -0.047 0.000 1.064 50 I HN -0.079 nan 8.210 nan 0.000 0.414 51 V N 0.656 120.573 119.914 0.005 0.000 2.332 51 V HA -0.334 3.787 4.120 0.001 0.000 0.248 51 V C 2.506 178.621 176.094 0.036 0.000 1.055 51 V CA 2.567 64.897 62.300 0.051 0.000 1.038 51 V CB -0.962 30.875 31.823 0.023 0.000 0.651 51 V HN 0.486 nan 8.190 nan 0.000 0.450 52 T N 0.379 114.916 114.554 -0.028 0.000 2.652 52 T HA -0.195 4.155 4.350 0.001 0.000 0.267 52 T C 1.953 176.507 174.700 -0.243 0.000 1.039 52 T CA 1.783 63.833 62.100 -0.083 0.000 1.153 52 T CB -0.446 68.341 68.868 -0.135 0.000 0.863 52 T HN 0.588 nan 8.240 nan 0.000 0.428 53 A N 1.141 123.761 122.820 -0.334 0.000 2.066 53 A HA 0.023 4.344 4.320 0.001 0.000 0.218 53 A C 2.234 179.746 177.584 -0.120 0.000 1.157 53 A CA 0.843 52.624 52.037 -0.427 0.000 0.670 53 A CB -0.347 18.456 19.000 -0.329 0.000 0.804 53 A HN 0.394 nan 8.150 nan 0.000 0.453 54 R N -1.104 119.371 120.500 -0.041 0.000 2.299 54 R HA 0.163 4.503 4.340 0.001 0.000 0.197 54 R C 1.116 177.466 176.300 0.083 0.000 0.971 54 R CA 0.473 56.589 56.100 0.026 0.000 1.030 54 R CB -0.119 30.207 30.300 0.043 0.000 0.932 54 R HN 0.610 nan 8.270 nan 0.000 0.477 55 G N 1.829 110.707 108.800 0.131 0.000 2.272 55 G HA2 -0.285 3.675 3.960 0.001 0.000 0.280 55 G HA3 -0.285 3.675 3.960 0.001 0.000 0.280 55 G C 0.057 175.033 174.900 0.126 0.000 1.067 55 G CA 0.322 45.528 45.100 0.177 0.000 0.902 55 G HN 0.475 nan 8.290 nan 0.000 0.500 56 E N -1.226 119.052 120.200 0.130 0.000 2.624 56 E HA 0.168 4.518 4.350 0.001 0.000 0.210 56 E C 2.228 178.922 176.600 0.157 0.000 0.997 56 E CA -0.591 55.881 56.400 0.121 0.000 0.999 56 E CB 0.289 30.089 29.700 0.167 0.000 1.040 56 E HN 0.488 nan 8.360 nan 0.000 0.469 57 R N 0.731 121.337 120.500 0.176 0.000 2.073 57 R HA -0.092 4.249 4.340 0.001 0.000 0.234 57 R C 2.248 178.660 176.300 0.186 0.000 1.134 57 R CA 1.463 57.713 56.100 0.250 0.000 0.952 57 R CB -0.247 30.204 30.300 0.252 0.000 0.850 57 R HN 0.084 nan 8.270 nan 0.000 0.433 58 A N 1.315 124.206 122.820 0.118 0.000 1.972 58 A HA -0.170 4.150 4.320 0.001 0.000 0.219 58 A C 2.168 179.752 177.584 -0.001 0.000 1.169 58 A CA 1.154 53.237 52.037 0.077 0.000 0.635 58 A CB -0.470 18.566 19.000 0.060 0.000 0.810 58 A HN 0.230 nan 8.150 nan 0.000 0.446 59 R N -1.856 118.602 120.500 -0.070 0.000 2.081 59 R HA -0.160 4.180 4.340 0.001 0.000 0.235 59 R C 1.678 177.779 176.300 -0.331 0.000 1.131 59 R CA 1.923 57.894 56.100 -0.215 0.000 0.960 59 R CB -0.307 29.803 30.300 -0.316 0.000 0.856 59 R HN 0.586 nan 8.270 nan 0.000 0.436 60 Y N -1.549 118.546 120.300 -0.342 0.000 2.397 60 Y HA 0.034 4.584 4.550 0.001 0.000 0.292 60 Y C 1.169 176.694 175.900 -0.624 0.000 1.115 60 Y CA 0.789 58.507 58.100 -0.636 0.000 1.208 60 Y CB 0.376 38.094 38.460 -1.236 0.000 1.046 60 Y HN 0.022 nan 8.280 nan 0.000 0.552 61 F N -1.290 118.751 119.950 0.153 0.000 2.767 61 F HA 0.517 5.044 4.527 0.000 0.000 0.323 61 F C 1.234 177.065 175.800 0.052 0.000 1.091 61 F CA -0.016 58.031 58.000 0.079 0.000 1.192 61 F CB 0.124 39.133 39.000 0.015 0.000 1.056 61 F HN -0.047 nan 8.300 nan 0.000 0.571 62 G N 0.854 109.750 108.800 0.160 0.000 2.796 62 G HA2 -0.185 3.775 3.960 0.001 0.000 0.571 62 G HA3 -0.185 3.775 3.960 0.001 0.000 0.571 62 G C 0.722 175.685 174.900 0.105 0.000 1.370 62 G CA -0.126 45.038 45.100 0.106 0.000 0.856 62 G HN 0.458 nan 8.290 nan 0.000 0.538 63 S N -1.288 114.454 115.700 0.071 0.000 2.528 63 S HA 0.135 4.606 4.470 0.001 0.000 0.219 63 S C 1.460 176.092 174.600 0.053 0.000 0.985 63 S CA 1.347 59.583 58.200 0.061 0.000 0.914 63 S CB 0.245 63.471 63.200 0.043 0.000 0.776 63 S HN 0.691 nan 8.310 nan 0.000 0.526 64 E N 1.394 121.625 120.200 0.053 0.000 2.358 64 E HA 0.129 4.479 4.350 0.001 0.000 0.195 64 E C 1.200 177.817 176.600 0.030 0.000 1.010 64 E CA 0.295 56.718 56.400 0.037 0.000 0.856 64 E CB -0.059 29.661 29.700 0.033 0.000 0.795 64 E HN 0.673 nan 8.360 nan 0.000 0.504 65 G N 0.832 109.657 108.800 0.043 0.000 2.557 65 G HA2 0.337 4.297 3.960 0.001 0.000 0.292 65 G HA3 0.337 4.297 3.960 0.001 0.000 0.292 65 G C -0.350 174.554 174.900 0.006 0.000 1.237 65 G CA -0.431 44.675 45.100 0.011 0.000 0.978 65 G HN -0.090 nan 8.290 nan 0.000 0.498 66 K N -0.741 119.640 120.400 -0.032 0.000 2.444 66 K HA 0.498 4.818 4.320 0.001 0.000 0.252 66 K C 0.133 176.705 176.600 -0.048 0.000 0.993 66 K CA -0.607 55.667 56.287 -0.022 0.000 0.847 66 K CB 2.101 34.585 32.500 -0.028 0.000 1.340 66 K HN 0.660 nan 8.250 nan 0.000 0.446 67 S N -0.495 115.196 115.700 -0.014 0.000 2.641 67 S HA 0.015 4.485 4.470 0.001 0.000 0.261 67 S C 1.197 175.768 174.600 -0.048 0.000 1.257 67 S CA 0.015 58.200 58.200 -0.026 0.000 0.983 67 S CB 1.088 64.308 63.200 0.034 0.000 0.990 67 S HN 0.682 nan 8.310 nan 0.000 0.572 68 S N -0.234 115.433 115.700 -0.056 0.000 2.515 68 S HA 0.064 4.535 4.470 0.001 0.000 0.231 68 S C 1.554 176.139 174.600 -0.024 0.000 0.987 68 S CA 0.309 58.479 58.200 -0.049 0.000 0.936 68 S CB -0.849 62.320 63.200 -0.051 0.000 0.766 68 S HN 1.087 nan 8.310 nan 0.000 0.528 69 A N 1.069 123.885 122.820 -0.005 0.000 2.238 69 A HA 0.242 4.562 4.320 0.001 0.000 0.208 69 A C 0.806 178.384 177.584 -0.010 0.000 1.177 69 A CA 0.333 52.372 52.037 0.004 0.000 0.804 69 A CB -0.378 18.645 19.000 0.038 0.000 0.823 69 A HN 0.347 nan 8.150 nan 0.000 0.482 70 E N -1.476 118.714 120.200 -0.016 0.000 3.070 70 E HA -0.186 4.164 4.350 0.001 0.000 0.285 70 E C -0.431 176.158 176.600 -0.019 0.000 0.972 70 E CA 0.709 57.095 56.400 -0.023 0.000 0.915 70 E CB -2.424 27.259 29.700 -0.030 0.000 1.466 70 E HN 0.671 nan 8.360 nan 0.000 0.432 71 L N 1.032 122.254 121.223 -0.002 0.000 2.350 71 L HA 0.252 4.592 4.340 0.001 0.000 0.275 71 L C 0.876 177.757 176.870 0.018 0.000 1.099 71 L CA -0.670 54.171 54.840 0.002 0.000 0.808 71 L CB 0.492 42.562 42.059 0.020 0.000 1.149 71 L HN -0.209 nan 8.230 nan 0.000 0.442 72 D N 1.696 122.104 120.400 0.013 0.000 2.472 72 D HA -0.046 4.595 4.640 0.001 0.000 0.237 72 D C 0.993 177.327 176.300 0.057 0.000 1.141 72 D CA 0.156 54.172 54.000 0.026 0.000 0.875 72 D CB 0.600 41.411 40.800 0.019 0.000 1.192 72 D HN 0.395 nan 8.370 nan 0.000 0.450 73 N N 1.109 119.850 118.700 0.068 0.000 2.061 73 N HA -0.162 4.578 4.740 0.001 0.000 0.193 73 N C 1.538 177.114 175.510 0.109 0.000 1.030 73 N CA 0.579 53.691 53.050 0.104 0.000 0.856 73 N CB -0.226 38.335 38.487 0.122 0.000 1.023 73 N HN 0.326 nan 8.380 nan 0.000 0.424 74 L N 1.423 122.696 121.223 0.083 0.000 2.005 74 L HA 0.037 4.377 4.340 0.001 0.000 0.207 74 L C -0.986 175.934 176.870 0.083 0.000 1.072 74 L CA 1.785 56.671 54.840 0.077 0.000 0.744 74 L CB -1.631 40.460 42.059 0.054 0.000 0.895 74 L HN 0.049 nan 8.230 nan 0.000 0.433 75 P HA -0.157 nan 4.420 nan 0.000 0.216 75 P C 2.075 179.440 177.300 0.107 0.000 1.150 75 P CA 1.754 64.891 63.100 0.062 0.000 0.837 75 P CB -0.043 31.672 31.700 0.024 0.000 0.786 76 S N -0.807 114.972 115.700 0.132 0.000 2.359 76 S HA -0.194 4.276 4.470 0.001 0.000 0.224 76 S C 1.694 176.491 174.600 0.330 0.000 1.035 76 S CA 1.812 60.154 58.200 0.236 0.000 1.018 76 S CB -1.168 62.186 63.200 0.256 0.000 0.876 76 S HN 0.031 nan 8.310 nan 0.000 0.448 77 D N 1.096 121.644 120.400 0.247 0.000 2.117 77 D HA -0.051 4.589 4.640 0.001 0.000 0.197 77 D C 1.881 178.297 176.300 0.193 0.000 0.987 77 D CA 1.146 55.283 54.000 0.228 0.000 0.829 77 D CB -0.458 40.433 40.800 0.152 0.000 0.961 77 D HN 0.462 nan 8.370 nan 0.000 0.460 78 I N 0.150 120.813 120.570 0.154 0.000 2.163 78 I HA -0.271 3.899 4.170 0.001 0.000 0.243 78 I C 2.217 178.427 176.117 0.155 0.000 1.085 78 I CA 0.775 62.153 61.300 0.130 0.000 1.347 78 I CB -0.221 37.834 38.000 0.093 0.000 1.044 78 I HN -0.080 nan 8.210 nan 0.000 0.408 79 F N 0.958 120.905 119.950 -0.005 0.000 2.095 79 F HA -0.296 4.231 4.527 0.000 0.000 0.298 79 F C 2.269 178.030 175.800 -0.065 0.000 1.104 79 F CA 1.736 59.683 58.000 -0.089 0.000 1.232 79 F CB -0.543 38.282 39.000 -0.291 0.000 0.987 79 F HN -0.012 nan 8.300 nan 0.000 0.475 80 Y N 0.101 120.456 120.300 0.092 0.000 2.314 80 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 80 Y C 2.552 178.416 175.900 -0.060 0.000 1.129 80 Y CA 0.900 58.976 58.100 -0.040 0.000 1.201 80 Y CB -1.313 37.193 38.460 0.077 0.000 0.999 80 Y HN 0.160 nan 8.280 nan 0.000 0.541 81 A N -0.676 122.217 122.820 0.122 0.000 1.933 81 A HA -0.233 4.087 4.320 0.001 0.000 0.218 81 A C 2.025 179.626 177.584 0.028 0.000 1.175 81 A CA 1.543 53.623 52.037 0.071 0.000 0.628 81 A CB -1.286 17.767 19.000 0.088 0.000 0.814 81 A HN 0.715 nan 8.150 nan 0.000 0.444 82 W N 0.231 121.441 121.300 -0.151 0.000 2.379 82 W HA -0.080 4.580 4.660 0.001 0.000 0.307 82 W C 1.685 178.061 176.519 -0.239 0.000 1.200 82 W CA 1.576 58.813 57.345 -0.180 0.000 1.297 82 W CB -0.332 29.014 29.460 -0.190 0.000 1.140 82 W HN 0.271 nan 8.180 nan 0.000 0.507 83 L N 1.706 122.673 121.223 -0.427 0.000 2.017 83 L HA -0.083 4.257 4.340 0.001 0.000 0.208 83 L C 0.928 177.532 176.870 -0.444 0.000 1.073 83 L CA 1.983 56.433 54.840 -0.651 0.000 0.745 83 L CB -0.899 40.839 42.059 -0.535 0.000 0.894 83 L HN -0.083 nan 8.230 nan 0.000 0.432 84 N N 0.551 119.106 118.700 -0.240 0.000 2.558 84 N HA 0.124 4.864 4.740 0.001 0.000 0.281 84 N C -0.516 174.909 175.510 -0.142 0.000 1.219 84 N CA -0.047 52.907 53.050 -0.160 0.000 0.942 84 N CB 0.161 38.606 38.487 -0.070 0.000 1.241 84 N HN 0.549 nan 8.380 nan 0.000 0.511 85 Q N 0.283 119.963 119.800 -0.199 0.000 2.432 85 Q HA 0.043 4.384 4.340 0.001 0.000 0.264 85 Q C -1.243 174.695 176.000 -0.104 0.000 1.035 85 Q CA -1.147 54.569 55.803 -0.145 0.000 0.908 85 Q CB 0.695 29.321 28.738 -0.187 0.000 1.280 85 Q HN 0.106 nan 8.270 nan 0.000 0.455 86 P HA -0.197 nan 4.420 nan 0.000 0.216 86 P C 0.248 177.526 177.300 -0.037 0.000 1.150 86 P CA 1.364 64.435 63.100 -0.049 0.000 0.837 86 P CB 0.316 31.994 31.700 -0.037 0.000 0.786 87 E N -0.368 119.806 120.200 -0.044 0.000 2.106 87 E HA -0.104 4.247 4.350 0.001 0.000 0.192 87 E C 2.139 178.727 176.600 -0.020 0.000 0.984 87 E CA 1.375 57.759 56.400 -0.027 0.000 0.806 87 E CB -1.018 28.661 29.700 -0.034 0.000 0.750 87 E HN 0.145 nan 8.360 nan 0.000 0.458 88 A N 0.889 123.673 122.820 -0.061 0.000 1.902 88 A HA -0.150 4.170 4.320 0.001 0.000 0.217 88 A C 2.187 179.788 177.584 0.028 0.000 1.181 88 A CA 1.128 53.135 52.037 -0.050 0.000 0.623 88 A CB -0.691 18.215 19.000 -0.156 0.000 0.818 88 A HN 0.175 nan 8.150 nan 0.000 0.443 89 L N -1.146 120.077 121.223 -0.001 0.000 2.046 89 L HA -0.224 4.116 4.340 0.001 0.000 0.208 89 L C 2.880 179.845 176.870 0.158 0.000 1.077 89 L CA 1.733 56.603 54.840 0.049 0.000 0.747 89 L CB -0.532 41.513 42.059 -0.023 0.000 0.896 89 L HN 0.434 nan 8.230 nan 0.000 0.432 90 Q N 0.354 120.217 119.800 0.105 0.000 2.079 90 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 90 Q C 2.200 178.316 176.000 0.193 0.000 0.974 90 Q CA 2.004 57.897 55.803 0.149 0.000 0.840 90 Q CB -0.291 28.494 28.738 0.079 0.000 0.898 90 Q HN 0.413 nan 8.270 nan 0.000 0.430 91 A N -0.500 122.401 122.820 0.134 0.000 1.902 91 A HA -0.160 4.160 4.320 0.001 0.000 0.217 91 A C 2.039 179.699 177.584 0.127 0.000 1.181 91 A CA 1.400 53.499 52.037 0.103 0.000 0.623 91 A CB -0.997 18.041 19.000 0.062 0.000 0.818 91 A HN 0.518 nan 8.150 nan 0.000 0.443 92 F N -0.723 119.262 119.950 0.059 0.000 2.102 92 F HA -0.186 4.342 4.527 0.001 0.000 0.298 92 F C 2.256 178.123 175.800 0.112 0.000 1.105 92 F CA 1.927 59.964 58.000 0.062 0.000 1.239 92 F CB -0.321 38.713 39.000 0.057 0.000 0.991 92 F HN 0.552 nan 8.300 nan 0.000 0.474 93 W N 0.925 122.336 121.300 0.184 0.000 2.335 93 W HA -0.291 4.369 4.660 0.001 0.000 0.311 93 W C 2.181 178.694 176.519 -0.011 0.000 1.213 93 W CA 1.751 59.148 57.345 0.087 0.000 1.274 93 W CB -0.608 28.902 29.460 0.083 0.000 1.148 93 W HN 0.134 nan 8.180 nan 0.000 0.498 94 Q N 0.867 120.707 119.800 0.067 0.000 2.226 94 Q HA -0.098 4.242 4.340 0.001 0.000 0.204 94 Q C 2.109 178.002 176.000 -0.179 0.000 0.975 94 Q CA 2.258 58.021 55.803 -0.066 0.000 0.866 94 Q CB -0.739 28.018 28.738 0.031 0.000 0.915 94 Q HN 0.232 nan 8.270 nan 0.000 0.440 95 A N -0.500 122.199 122.820 -0.203 0.000 2.238 95 A HA 0.034 4.354 4.320 0.001 0.000 0.208 95 A C 0.294 177.683 177.584 -0.327 0.000 1.177 95 A CA -0.028 51.857 52.037 -0.253 0.000 0.804 95 A CB 0.038 18.873 19.000 -0.275 0.000 0.823 95 A HN 0.162 nan 8.150 nan 0.000 0.482 96 Q N 1.258 120.817 119.800 -0.400 0.000 2.293 96 Q HA 0.293 4.633 4.340 0.001 0.000 0.251 96 Q C 0.381 176.170 176.000 -0.352 0.000 0.930 96 Q CA 0.148 55.709 55.803 -0.403 0.000 0.893 96 Q CB 0.843 29.290 28.738 -0.485 0.000 1.215 96 Q HN 0.497 nan 8.270 nan 0.000 0.425 97 T N -0.750 113.653 114.554 -0.252 0.000 2.856 97 T HA 0.127 4.477 4.350 0.001 0.000 0.306 97 T C -1.683 172.893 174.700 -0.207 0.000 1.062 97 T CA -1.294 60.690 62.100 -0.193 0.000 1.083 97 T CB 0.420 69.210 68.868 -0.130 0.000 0.984 97 T HN 0.246 nan 8.240 nan 0.000 0.542 98 P HA -0.115 nan 4.420 nan 0.000 0.216 98 P C 1.713 178.959 177.300 -0.090 0.000 1.153 98 P CA 1.722 64.747 63.100 -0.126 0.000 0.858 98 P CB -0.327 31.325 31.700 -0.080 0.000 0.789 99 A N -0.826 121.952 122.820 -0.070 0.000 1.902 99 A HA -0.161 4.159 4.320 0.001 0.000 0.217 99 A C 2.356 179.922 177.584 -0.030 0.000 1.181 99 A CA 1.887 53.902 52.037 -0.036 0.000 0.623 99 A CB -1.644 17.339 19.000 -0.029 0.000 0.818 99 A HN 0.056 nan 8.150 nan 0.000 0.443 100 V N -0.122 119.753 119.914 -0.065 0.000 2.379 100 V HA -0.224 3.896 4.120 0.001 0.000 0.245 100 V C 2.595 178.668 176.094 -0.035 0.000 1.044 100 V CA 2.027 64.300 62.300 -0.045 0.000 1.036 100 V CB -0.796 30.983 31.823 -0.072 0.000 0.664 100 V HN 0.519 nan 8.190 nan 0.000 0.453 101 R N -0.222 120.184 120.500 -0.156 0.000 2.091 101 R HA -0.234 4.107 4.340 0.001 0.000 0.238 101 R C 2.400 178.775 176.300 0.124 0.000 1.136 101 R CA 1.861 57.868 56.100 -0.156 0.000 0.959 101 R CB -0.342 29.697 30.300 -0.435 0.000 0.856 101 R HN 0.604 nan 8.270 nan 0.000 0.437 102 Q N 0.403 120.241 119.800 0.064 0.000 2.079 102 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 102 Q C 2.262 178.341 176.000 0.132 0.000 0.974 102 Q CA 1.136 56.999 55.803 0.100 0.000 0.840 102 Q CB -0.087 28.684 28.738 0.055 0.000 0.898 102 Q HN 0.328 nan 8.270 nan 0.000 0.430 103 L N 0.243 121.534 121.223 0.114 0.000 2.042 103 L HA -0.246 4.095 4.340 0.001 0.000 0.210 103 L C 2.259 179.250 176.870 0.202 0.000 1.076 103 L CA 1.146 56.071 54.840 0.142 0.000 0.749 103 L CB -0.416 41.705 42.059 0.102 0.000 0.893 103 L HN 0.269 nan 8.230 nan 0.000 0.432 104 L N -0.875 120.469 121.223 0.202 0.000 2.072 104 L HA -0.164 4.176 4.340 0.001 0.000 0.205 104 L C 2.511 179.542 176.870 0.267 0.000 1.079 104 L CA 1.092 56.069 54.840 0.228 0.000 0.752 104 L CB -0.478 41.748 42.059 0.278 0.000 0.906 104 L HN 0.228 nan 8.230 nan 0.000 0.436 105 E N 0.207 120.573 120.200 0.276 0.000 2.058 105 E HA -0.207 4.144 4.350 0.001 0.000 0.194 105 E C 2.197 178.939 176.600 0.236 0.000 0.997 105 E CA 1.236 57.777 56.400 0.234 0.000 0.801 105 E CB -0.343 29.490 29.700 0.221 0.000 0.746 105 E HN 0.561 nan 8.360 nan 0.000 0.450 106 G N 0.217 109.163 108.800 0.244 0.000 2.404 106 G HA2 -0.299 3.661 3.960 0.001 0.000 0.215 106 G HA3 -0.299 3.661 3.960 0.001 0.000 0.215 106 G C 1.362 176.479 174.900 0.361 0.000 1.174 106 G CA 0.771 46.041 45.100 0.283 0.000 0.780 106 G HN 0.239 nan 8.290 nan 0.000 0.537 107 Y N 2.075 122.499 120.300 0.206 0.000 2.081 107 Y HA -0.148 4.402 4.550 0.001 0.000 0.280 107 Y C 3.002 179.038 175.900 0.226 0.000 1.163 107 Y CA 1.738 59.954 58.100 0.193 0.000 1.135 107 Y CB -0.553 37.980 38.460 0.122 0.000 0.970 107 Y HN 0.254 nan 8.280 nan 0.000 0.498 108 A N 0.247 123.349 122.820 0.470 0.000 1.883 108 A HA -0.182 4.138 4.320 0.001 0.000 0.217 108 A C 2.439 180.224 177.584 0.334 0.000 1.186 108 A CA 2.270 54.520 52.037 0.355 0.000 0.624 108 A CB -1.583 17.546 19.000 0.216 0.000 0.822 108 A HN 0.626 nan 8.150 nan 0.000 0.444 109 A N -0.706 122.311 122.820 0.328 0.000 1.933 109 A HA 0.132 4.453 4.320 0.001 0.000 0.218 109 A C 2.381 180.234 177.584 0.447 0.000 1.175 109 A CA 1.944 54.203 52.037 0.371 0.000 0.628 109 A CB -1.268 17.940 19.000 0.346 0.000 0.814 109 A HN 0.725 nan 8.150 nan 0.000 0.444 110 G N -1.585 107.434 108.800 0.364 0.000 2.394 110 G HA2 -0.143 3.817 3.960 0.001 0.000 0.215 110 G HA3 -0.143 3.817 3.960 0.001 0.000 0.215 110 G C 1.448 176.424 174.900 0.126 0.000 1.165 110 G CA 0.962 46.063 45.100 0.002 0.000 0.784 110 G HN 0.451 nan 8.290 nan 0.000 0.535 111 F N 2.247 122.195 119.950 -0.004 0.000 2.095 111 F HA -0.127 4.401 4.527 0.000 0.000 0.298 111 F C 2.472 178.353 175.800 0.136 0.000 1.104 111 F CA 1.812 59.833 58.000 0.034 0.000 1.232 111 F CB -0.052 38.993 39.000 0.076 0.000 0.987 111 F HN 0.053 nan 8.300 nan 0.000 0.475 112 N N 0.382 119.309 118.700 0.379 0.000 2.166 112 N HA -0.196 4.545 4.740 0.001 0.000 0.186 112 N C 1.885 177.492 175.510 0.162 0.000 1.019 112 N CA 1.287 54.497 53.050 0.266 0.000 0.856 112 N CB -0.546 38.097 38.487 0.259 0.000 0.993 112 N HN 0.237 nan 8.380 nan 0.000 0.426 113 R N 0.638 121.262 120.500 0.207 0.000 2.083 113 R HA -0.092 4.248 4.340 0.001 0.000 0.237 113 R C 2.025 178.419 176.300 0.157 0.000 1.137 113 R CA 1.208 57.432 56.100 0.207 0.000 0.951 113 R CB -1.122 29.334 30.300 0.261 0.000 0.851 113 R HN 0.221 nan 8.270 nan 0.000 0.434 114 F N 0.569 120.508 119.950 -0.018 0.000 2.095 114 F HA -0.117 4.411 4.527 0.001 0.000 0.298 114 F C 1.747 177.410 175.800 -0.229 0.000 1.104 114 F CA 1.635 59.478 58.000 -0.262 0.000 1.232 114 F CB -0.261 38.318 39.000 -0.702 0.000 0.987 114 F HN 0.041 nan 8.300 nan 0.000 0.475 115 L N -0.001 121.106 121.223 -0.193 0.000 2.042 115 L HA -0.259 4.081 4.340 0.001 0.000 0.210 115 L C 2.671 179.419 176.870 -0.203 0.000 1.076 115 L CA 1.590 56.306 54.840 -0.207 0.000 0.749 115 L CB -0.725 41.297 42.059 -0.061 0.000 0.893 115 L HN 0.126 nan 8.230 nan 0.000 0.432 116 R N 0.022 120.453 120.500 -0.115 0.000 2.105 116 R HA -0.183 4.158 4.340 0.001 0.000 0.239 116 R C 1.822 178.034 176.300 -0.145 0.000 1.135 116 R CA 1.426 57.475 56.100 -0.085 0.000 0.967 116 R CB -0.143 30.149 30.300 -0.014 0.000 0.861 116 R HN 0.491 nan 8.270 nan 0.000 0.442 117 E N -0.133 119.927 120.200 -0.232 0.000 2.472 117 E HA 0.137 4.488 4.350 0.001 0.000 0.196 117 E C -0.164 176.201 176.600 -0.391 0.000 1.033 117 E CA -0.259 55.991 56.400 -0.251 0.000 0.886 117 E CB 0.635 30.233 29.700 -0.170 0.000 0.944 117 E HN 0.221 nan 8.360 nan 0.000 0.492 118 A N 2.276 124.749 122.820 -0.577 0.000 2.488 118 A HA 0.032 4.352 4.320 0.001 0.000 0.249 118 A C 0.379 177.778 177.584 -0.308 0.000 1.083 118 A CA 0.096 51.759 52.037 -0.624 0.000 0.768 118 A CB 0.131 18.731 19.000 -0.667 0.000 1.017 118 A HN 0.190 nan 8.150 nan 0.000 0.496 119 D N 0.838 121.100 120.400 -0.230 0.000 2.469 119 D HA 0.314 4.954 4.640 0.001 0.000 0.215 119 D C 0.892 177.131 176.300 -0.102 0.000 1.154 119 D CA 0.720 54.636 54.000 -0.140 0.000 0.832 119 D CB -0.073 40.661 40.800 -0.110 0.000 1.008 119 D HN 1.308 nan 8.370 nan 0.000 0.506 120 G N 1.229 109.969 108.800 -0.098 0.000 2.195 120 G HA2 -0.378 3.582 3.960 0.001 0.000 0.224 120 G HA3 -0.378 3.582 3.960 0.001 0.000 0.224 120 G C 1.032 175.910 174.900 -0.037 0.000 0.990 120 G CA 0.423 45.487 45.100 -0.059 0.000 0.639 120 G HN 0.469 nan 8.290 nan 0.000 0.514 121 K N 0.685 121.062 120.400 -0.039 0.000 2.059 121 K HA -0.128 4.192 4.320 0.001 0.000 0.212 121 K C 2.083 178.672 176.600 -0.018 0.000 1.050 121 K CA 2.556 58.826 56.287 -0.028 0.000 0.927 121 K CB -0.203 32.279 32.500 -0.031 0.000 0.714 121 K HN 0.752 nan 8.250 nan 0.000 0.447 122 T N -3.060 111.501 114.554 0.012 0.000 3.337 122 T HA 0.223 4.574 4.350 0.001 0.000 0.299 122 T C -0.538 174.161 174.700 -0.002 0.000 0.998 122 T CA -0.734 61.359 62.100 -0.012 0.000 0.948 122 T CB 0.765 69.601 68.868 -0.053 0.000 1.170 122 T HN -0.062 nan 8.240 nan 0.000 0.508 123 T N 1.214 115.777 114.554 0.016 0.000 2.963 123 T HA 0.357 4.708 4.350 0.001 0.000 0.328 123 T C 0.780 175.475 174.700 -0.009 0.000 1.048 123 T CA -0.555 61.554 62.100 0.016 0.000 1.033 123 T CB 1.548 70.447 68.868 0.052 0.000 1.010 123 T HN 0.069 nan 8.240 nan 0.000 0.469 124 S N 1.004 116.705 115.700 0.001 0.000 2.489 124 S HA -0.055 4.415 4.470 0.001 0.000 0.228 124 S C 2.037 176.635 174.600 -0.003 0.000 0.995 124 S CA 0.369 58.571 58.200 0.004 0.000 0.934 124 S CB -0.233 62.980 63.200 0.022 0.000 0.771 124 S HN 0.999 nan 8.310 nan 0.000 0.522 125 c N 0.768 119.354 118.600 -0.022 0.000 2.688 125 c HA 0.559 5.130 4.570 0.001 0.000 0.297 125 c C 0.517 174.473 174.090 -0.223 0.000 1.308 125 c CA -1.420 54.841 56.329 -0.113 0.000 1.726 125 c CB -2.157 40.268 42.510 -0.143 0.000 1.982 125 c HN 0.319 nan 8.230 nan 0.000 0.604 126 L N 2.766 123.906 121.223 -0.138 0.000 2.578 126 L HA 0.422 4.762 4.340 0.001 0.000 0.279 126 L C 1.400 178.175 176.870 -0.158 0.000 1.227 126 L CA 2.614 57.368 54.840 -0.145 0.000 0.900 126 L CB 0.155 42.153 42.059 -0.102 0.000 1.144 126 L HN 0.821 nan 8.230 nan 0.000 0.496 127 G N 1.908 110.602 108.800 -0.176 0.000 2.195 127 G HA2 -0.223 3.737 3.960 0.001 0.000 0.246 127 G HA3 -0.223 3.737 3.960 0.001 0.000 0.246 127 G C 0.303 175.081 174.900 -0.204 0.000 0.984 127 G CA 0.006 45.015 45.100 -0.151 0.000 0.633 127 G HN 0.603 nan 8.290 nan 0.000 0.525 128 Q N 0.507 120.087 119.800 -0.367 0.000 2.314 128 Q HA 0.289 4.629 4.340 0.001 0.000 0.258 128 Q C -0.946 174.743 176.000 -0.518 0.000 0.954 128 Q CA -1.204 54.269 55.803 -0.550 0.000 0.890 128 Q CB 1.467 29.491 28.738 -1.189 0.000 1.210 128 Q HN 0.308 nan 8.270 nan 0.000 0.410 129 P HA -0.126 nan 4.420 nan 0.000 0.222 129 P C 0.794 178.067 177.300 -0.044 0.000 1.147 129 P CA 1.300 64.374 63.100 -0.044 0.000 0.790 129 P CB -0.057 31.752 31.700 0.181 0.000 0.780 130 W N -0.867 120.298 121.300 -0.225 0.000 3.139 130 W HA 0.287 4.947 4.660 0.000 0.000 0.260 130 W C 0.003 176.418 176.519 -0.174 0.000 1.312 130 W CA -0.510 56.506 57.345 -0.549 0.000 1.606 130 W CB -0.922 27.897 29.460 -1.069 0.000 1.118 130 W HN -0.169 nan 8.180 nan 0.000 0.675 131 L N 4.738 125.747 121.223 -0.357 0.000 2.312 131 L HA 0.323 4.663 4.340 0.001 0.000 0.287 131 L C 0.291 177.148 176.870 -0.023 0.000 1.091 131 L CA -0.469 54.276 54.840 -0.160 0.000 0.846 131 L CB -0.217 41.630 42.059 -0.353 0.000 1.219 131 L HN 0.105 nan 8.230 nan 0.000 0.439 132 R N 4.081 124.648 120.500 0.112 0.000 2.752 132 R HA 0.823 5.164 4.340 0.001 0.000 0.271 132 R C -0.902 175.512 176.300 0.190 0.000 1.026 132 R CA -0.726 55.444 56.100 0.116 0.000 0.901 132 R CB 0.595 30.954 30.300 0.100 0.000 1.243 132 R HN 0.480 nan 8.270 nan 0.000 0.463 133 A N 1.915 124.829 122.820 0.156 0.000 2.565 133 A HA 0.294 4.614 4.320 0.001 0.000 0.237 133 A C 0.680 178.363 177.584 0.164 0.000 1.053 133 A CA -0.222 51.926 52.037 0.185 0.000 0.755 133 A CB -0.316 18.761 19.000 0.128 0.000 0.980 133 A HN 0.652 nan 8.150 nan 0.000 0.506 134 I N -0.729 119.949 120.570 0.181 0.000 2.822 134 I HA 0.863 5.034 4.170 0.001 0.000 0.312 134 I C 0.120 176.275 176.117 0.062 0.000 1.011 134 I CA -0.907 60.437 61.300 0.073 0.000 1.105 134 I CB 2.130 40.095 38.000 -0.058 0.000 1.291 134 I HN 0.663 nan 8.210 nan 0.000 0.474 135 A N 2.215 125.039 122.820 0.008 0.000 2.350 135 A HA 0.549 4.869 4.320 0.001 0.000 0.318 135 A C 0.937 178.491 177.584 -0.050 0.000 1.132 135 A CA 0.002 52.028 52.037 -0.019 0.000 0.811 135 A CB 1.086 20.055 19.000 -0.051 0.000 1.313 135 A HN 0.933 nan 8.150 nan 0.000 0.454 136 T N -1.352 113.151 114.554 -0.086 0.000 2.737 136 T HA -0.204 4.146 4.350 0.001 0.000 0.269 136 T C 0.958 175.571 174.700 -0.145 0.000 1.040 136 T CA 2.208 64.239 62.100 -0.114 0.000 1.142 136 T CB -0.523 68.198 68.868 -0.245 0.000 0.861 136 T HN 0.562 nan 8.240 nan 0.000 0.456 137 D N 1.689 121.972 120.400 -0.195 0.000 2.149 137 D HA -0.096 4.544 4.640 0.001 0.000 0.198 137 D C 1.984 178.218 176.300 -0.110 0.000 0.990 137 D CA 1.178 55.087 54.000 -0.151 0.000 0.839 137 D CB -0.476 40.236 40.800 -0.147 0.000 0.948 137 D HN 0.462 nan 8.370 nan 0.000 0.460 138 D N -0.008 120.333 120.400 -0.099 0.000 2.144 138 D HA -0.094 4.546 4.640 0.001 0.000 0.199 138 D C 2.333 178.555 176.300 -0.131 0.000 0.984 138 D CA 0.403 54.343 54.000 -0.101 0.000 0.834 138 D CB -0.159 40.588 40.800 -0.088 0.000 0.955 138 D HN 0.286 nan 8.370 nan 0.000 0.465 139 L N 0.361 121.505 121.223 -0.132 0.000 2.093 139 L HA -0.088 4.252 4.340 0.001 0.000 0.208 139 L C 2.572 179.360 176.870 -0.137 0.000 1.085 139 L CA 0.486 55.226 54.840 -0.167 0.000 0.755 139 L CB -0.353 41.603 42.059 -0.170 0.000 0.904 139 L HN 0.023 nan 8.230 nan 0.000 0.435 140 L N -0.531 120.635 121.223 -0.096 0.000 2.083 140 L HA -0.192 4.149 4.340 0.001 0.000 0.209 140 L C 2.832 179.549 176.870 -0.254 0.000 1.083 140 L CA 1.248 55.993 54.840 -0.159 0.000 0.752 140 L CB -0.570 41.451 42.059 -0.063 0.000 0.899 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 R N 0.164 120.555 120.500 -0.180 0.000 2.083 141 R HA -0.152 4.188 4.340 0.001 0.000 0.237 141 R C 2.331 178.531 176.300 -0.168 0.000 1.137 141 R CA 1.266 57.269 56.100 -0.163 0.000 0.951 141 R CB -0.455 29.770 30.300 -0.124 0.000 0.851 141 R HN 0.309 nan 8.270 nan 0.000 0.434 142 L N -0.132 120.987 121.223 -0.172 0.000 2.017 142 L HA -0.189 4.152 4.340 0.001 0.000 0.208 142 L C 2.407 179.192 176.870 -0.142 0.000 1.073 142 L CA 1.480 56.223 54.840 -0.162 0.000 0.745 142 L CB -0.739 41.215 42.059 -0.175 0.000 0.894 142 L HN 0.249 nan 8.230 nan 0.000 0.432 143 T N -0.546 113.904 114.554 -0.172 0.000 2.684 143 T HA -0.194 4.157 4.350 0.001 0.000 0.267 143 T C 2.007 176.607 174.700 -0.168 0.000 1.036 143 T CA 1.363 63.369 62.100 -0.157 0.000 1.148 143 T CB -0.178 68.590 68.868 -0.166 0.000 0.863 143 T HN 0.311 nan 8.240 nan 0.000 0.436 144 R N 0.450 120.791 120.500 -0.266 0.000 2.115 144 R HA 0.092 4.432 4.340 0.001 0.000 0.226 144 R C 2.655 178.953 176.300 -0.002 0.000 1.100 144 R CA 0.769 56.745 56.100 -0.206 0.000 0.980 144 R CB -0.202 29.900 30.300 -0.329 0.000 0.875 144 R HN 0.321 nan 8.270 nan 0.000 0.445 145 R N 1.380 121.906 120.500 0.044 0.000 2.091 145 R HA -0.121 4.220 4.340 0.001 0.000 0.238 145 R C 1.993 178.390 176.300 0.161 0.000 1.136 145 R CA 1.376 57.603 56.100 0.212 0.000 0.959 145 R CB -0.256 30.079 30.300 0.058 0.000 0.856 145 R HN 0.179 nan 8.270 nan 0.000 0.437 146 L N 0.437 121.696 121.223 0.059 0.000 2.109 146 L HA -0.143 4.198 4.340 0.001 0.000 0.207 146 L C 2.394 179.306 176.870 0.070 0.000 1.086 146 L CA 0.301 55.173 54.840 0.053 0.000 0.760 146 L CB -0.420 41.645 42.059 0.010 0.000 0.910 146 L HN 0.247 nan 8.230 nan 0.000 0.437 147 L N 0.275 121.535 121.223 0.061 0.000 2.043 147 L HA -0.168 4.173 4.340 0.001 0.000 0.212 147 L C 2.293 179.227 176.870 0.106 0.000 1.075 147 L CA 1.966 56.853 54.840 0.078 0.000 0.752 147 L CB -0.476 41.625 42.059 0.069 0.000 0.891 147 L HN 0.248 nan 8.230 nan 0.000 0.432 148 V N -4.668 115.332 119.914 0.143 0.000 3.633 148 V HA 0.088 4.209 4.120 0.001 0.000 0.283 148 V C 1.995 178.197 176.094 0.180 0.000 1.305 148 V CA 0.233 62.645 62.300 0.187 0.000 1.153 148 V CB -0.403 31.583 31.823 0.270 0.000 0.950 148 V HN 0.303 nan 8.190 nan 0.000 0.432 149 E N 2.594 122.879 120.200 0.142 0.000 2.118 149 E HA -0.137 4.213 4.350 0.001 0.000 0.195 149 E C 2.022 178.678 176.600 0.094 0.000 0.992 149 E CA 1.754 58.220 56.400 0.109 0.000 0.804 149 E CB -0.309 29.441 29.700 0.082 0.000 0.741 149 E HN 0.755 nan 8.360 nan 0.000 0.458 150 G N -0.415 108.443 108.800 0.097 0.000 3.233 150 G HA2 0.241 4.202 3.960 0.001 0.000 0.227 150 G HA3 0.241 4.202 3.960 0.001 0.000 0.227 150 G C 0.662 175.631 174.900 0.116 0.000 1.175 150 G CA 0.520 45.674 45.100 0.090 0.000 0.781 150 G HN 0.340 nan 8.290 nan 0.000 0.542 151 G N -0.715 108.173 108.800 0.148 0.000 3.420 151 G HA2 0.220 4.180 3.960 0.001 0.000 0.183 151 G HA3 0.220 4.180 3.960 0.001 0.000 0.183 151 G C 0.770 175.811 174.900 0.236 0.000 1.315 151 G CA 0.618 45.815 45.100 0.163 0.000 0.958 151 G HN 0.096 nan 8.290 nan 0.000 0.745 152 V N 1.885 121.927 119.914 0.214 0.000 2.594 152 V HA 0.034 4.154 4.120 0.001 0.000 0.253 152 V C 2.738 178.990 176.094 0.264 0.000 1.069 152 V CA 3.064 65.521 62.300 0.263 0.000 1.082 152 V CB -0.669 31.346 31.823 0.320 0.000 0.680 152 V HN 0.725 nan 8.190 nan 0.000 0.469 153 G N -1.063 107.885 108.800 0.246 0.000 2.450 153 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 153 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 153 G C 1.347 176.150 174.900 -0.162 0.000 1.130 153 G CA 0.849 45.931 45.100 -0.031 0.000 0.760 153 G HN 0.618 nan 8.290 nan 0.000 0.557 154 Q N -0.923 118.888 119.800 0.019 0.000 2.515 154 Q HA 0.084 4.425 4.340 0.001 0.000 0.212 154 Q C 0.544 176.361 176.000 -0.304 0.000 0.970 154 Q CA 0.343 56.087 55.803 -0.098 0.000 0.941 154 Q CB 0.047 28.761 28.738 -0.040 0.000 0.998 154 Q HN 0.593 nan 8.270 nan 0.000 0.518 155 F N -1.358 118.474 119.950 -0.196 0.000 2.764 155 F HA 0.364 4.892 4.527 0.001 0.000 0.310 155 F C 1.395 177.011 175.800 -0.306 0.000 1.124 155 F CA -0.384 57.502 58.000 -0.189 0.000 1.252 155 F CB 0.134 39.067 39.000 -0.112 0.000 1.010 155 F HN -0.037 nan 8.300 nan 0.000 0.518 156 A N 0.135 122.692 122.820 -0.439 0.000 1.865 156 A HA -0.205 4.116 4.320 0.001 0.000 0.217 156 A C 2.148 179.556 177.584 -0.293 0.000 1.191 156 A CA 2.327 53.923 52.037 -0.735 0.000 0.623 156 A CB -0.529 17.787 19.000 -1.140 0.000 0.826 156 A HN 0.258 nan 8.150 nan 0.000 0.444 157 D N -0.081 120.188 120.400 -0.220 0.000 2.117 157 D HA -0.082 4.559 4.640 0.001 0.000 0.197 157 D C 2.227 178.477 176.300 -0.082 0.000 0.987 157 D CA 1.523 55.449 54.000 -0.123 0.000 0.829 157 D CB -0.403 40.327 40.800 -0.116 0.000 0.961 157 D HN 0.449 nan 8.370 nan 0.000 0.460 158 A N 1.031 123.809 122.820 -0.069 0.000 1.933 158 A HA -0.112 4.209 4.320 0.001 0.000 0.218 158 A C 2.282 179.860 177.584 -0.011 0.000 1.175 158 A CA 0.812 52.847 52.037 -0.004 0.000 0.628 158 A CB -0.731 18.334 19.000 0.108 0.000 0.814 158 A HN 0.279 nan 8.150 nan 0.000 0.444 159 L N -0.228 120.975 121.223 -0.035 0.000 2.017 159 L HA -0.125 4.215 4.340 0.001 0.000 0.208 159 L C 2.312 179.123 176.870 -0.099 0.000 1.073 159 L CA 1.596 56.376 54.840 -0.100 0.000 0.745 159 L CB -0.224 41.749 42.059 -0.144 0.000 0.894 159 L HN 0.186 nan 8.230 nan 0.000 0.432 160 V N 0.373 120.251 119.914 -0.061 0.000 2.490 160 V HA -0.251 3.869 4.120 0.001 0.000 0.250 160 V C 2.706 178.777 176.094 -0.038 0.000 1.061 160 V CA 1.592 63.868 62.300 -0.040 0.000 1.064 160 V CB -1.016 30.800 31.823 -0.012 0.000 0.670 160 V HN 0.605 nan 8.190 nan 0.000 0.461 161 A N -0.085 122.713 122.820 -0.037 0.000 2.168 161 A HA 0.323 4.643 4.320 0.001 0.000 0.215 161 A C 1.531 179.098 177.584 -0.029 0.000 1.152 161 A CA 0.775 52.794 52.037 -0.029 0.000 0.716 161 A CB -0.409 18.575 19.000 -0.027 0.000 0.794 161 A HN 0.548 nan 8.150 nan 0.000 0.465 162 A N 0.466 123.261 122.820 -0.040 0.000 2.457 162 A HA 0.582 4.903 4.320 0.001 0.000 0.298 162 A C 0.334 177.897 177.584 -0.036 0.000 1.288 162 A CA 0.509 52.522 52.037 -0.040 0.000 0.956 162 A CB -0.778 18.187 19.000 -0.058 0.000 1.135 162 A HN 1.246 nan 8.150 nan 0.000 0.535 163 A N 4.530 127.335 122.820 -0.025 0.000 2.449 163 A HA 0.840 5.160 4.320 0.001 0.000 0.302 163 A C -2.388 175.187 177.584 -0.015 0.000 1.048 163 A CA -1.343 50.682 52.037 -0.019 0.000 0.708 163 A CB 0.655 19.646 19.000 -0.015 0.000 1.274 163 A HN 0.719 nan 8.150 nan 0.000 0.410 164 P HA 0.397 nan 4.420 nan 0.000 0.272 164 P C -2.419 174.876 177.300 -0.008 0.000 1.223 164 P CA -0.574 62.520 63.100 -0.010 0.000 0.784 164 P CB -0.390 31.306 31.700 -0.008 0.000 0.923 165 P HA 0.159 nan 4.420 nan 0.000 0.272 165 P C 0.383 177.680 177.300 -0.004 0.000 1.230 165 P CA -0.094 63.003 63.100 -0.005 0.000 0.788 165 P CB 0.536 32.233 31.700 -0.005 0.000 0.949 166 G N -0.109 108.689 108.800 -0.004 0.000 2.882 166 G HA2 0.415 4.376 3.960 0.001 0.000 0.164 166 G HA3 0.415 4.376 3.960 0.001 0.000 0.164 166 G C 0.443 175.341 174.900 -0.003 0.000 1.429 166 G CA 0.045 45.144 45.100 -0.003 0.000 1.059 166 G HN 0.533 nan 8.290 nan 0.000 0.581 167 A N -0.126 122.693 122.820 -0.002 0.000 2.415 167 A HA 0.314 4.634 4.320 0.001 0.000 0.248 167 A C 0.963 178.546 177.584 -0.002 0.000 1.299 167 A CA 0.043 52.078 52.037 -0.002 0.000 0.899 167 A CB -0.603 18.396 19.000 -0.001 0.000 0.997 167 A HN 0.564 nan 8.150 nan 0.000 0.506 168 E N 0.224 120.422 120.200 -0.002 0.000 2.404 168 E HA 0.406 4.757 4.350 0.001 0.000 0.261 168 E C 0.173 176.772 176.600 -0.002 0.000 1.074 168 E CA 0.238 56.637 56.400 -0.002 0.000 0.917 168 E CB 0.321 30.019 29.700 -0.003 0.000 0.965 168 E HN 0.217 nan 8.360 nan 0.000 0.433 169 K N 0.000 120.399 120.400 -0.002 0.000 2.780 169 K HA 0.000 4.320 4.320 0.001 0.000 0.191 169 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 169 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543