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 3njd_1_B DATA FIRST_RESID 7 DATA SEQUENCE PVDFDNLKTM TYEVTDRVAR ITFNRPEKGN AIVADTPLEL SALVERADLD DATA SEQUENCE PDVHVILVSG RGEGFCAGFD LXXXXXXXXX XXXXXPYEGT VLSGKTQALN DATA SEQUENCE HLPDEPWDPM VDYQMMSRFV RGFASLMHCD KPTVVKIHGY CVAGGTDIAL DATA SEQUENCE HADQVIAAAD AKIGYPPMRV WGVPAAGLWA HRLGDQRAKR LLFTGDCITG DATA SEQUENCE AQAAEWGLAV EAPDPADLDA RTERLVERIA AMPVNQLIMA KLACNTALLN DATA SEQUENCE QGVATSQMVS TVFDGIARHT PEGHAFVATA REHGFREAVR RRDEPMGDHG DATA SEQUENCE RRASDV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.214 177.300 -0.143 0.000 1.155 7 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 7 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 8 V N 2.082 121.896 119.914 -0.166 0.000 2.521 8 V HA 0.172 4.292 4.120 0.000 0.000 0.286 8 V C 0.400 176.305 176.094 -0.316 0.000 1.034 8 V CA 0.447 62.642 62.300 -0.175 0.000 1.045 8 V CB 0.790 32.549 31.823 -0.107 0.000 0.974 8 V HN 0.671 nan 8.190 nan 0.000 0.480 9 D N 4.440 124.723 120.400 -0.195 0.000 2.412 9 D HA 0.253 4.893 4.640 0.000 0.000 0.224 9 D C 0.613 176.880 176.300 -0.056 0.000 1.093 9 D CA -0.501 53.383 54.000 -0.192 0.000 0.850 9 D CB 0.837 41.583 40.800 -0.091 0.000 1.046 9 D HN 0.293 nan 8.370 nan 0.000 0.507 10 F N 1.433 121.366 119.950 -0.028 0.000 2.307 10 F HA -0.076 4.452 4.527 0.000 0.000 0.301 10 F C 1.817 177.620 175.800 0.004 0.000 1.076 10 F CA 0.569 58.553 58.000 -0.027 0.000 1.383 10 F CB -0.223 38.745 39.000 -0.053 0.000 1.055 10 F HN 0.402 nan 8.300 nan 0.000 0.526 11 D N -0.855 119.640 120.400 0.158 0.000 2.349 11 D HA -0.001 4.639 4.640 0.000 0.000 0.215 11 D C 0.262 176.605 176.300 0.071 0.000 1.016 11 D CA 0.496 54.557 54.000 0.102 0.000 0.870 11 D CB -0.055 40.786 40.800 0.067 0.000 0.917 11 D HN 0.271 nan 8.370 nan 0.000 0.524 12 N N 0.850 119.587 118.700 0.063 0.000 2.711 12 N HA 0.156 4.896 4.740 0.000 0.000 0.263 12 N C -0.637 174.904 175.510 0.052 0.000 1.667 12 N CA -0.109 52.968 53.050 0.045 0.000 0.785 12 N CB 1.578 40.077 38.487 0.019 0.000 1.231 12 N HN 0.023 nan 8.380 nan 0.000 0.503 13 L N 0.959 122.231 121.223 0.082 0.000 2.397 13 L HA 0.245 4.585 4.340 0.000 0.000 0.271 13 L C 1.625 178.535 176.870 0.067 0.000 1.148 13 L CA 0.052 54.946 54.840 0.090 0.000 0.825 13 L CB 1.119 43.255 42.059 0.128 0.000 1.117 13 L HN 0.084 nan 8.230 nan 0.000 0.456 14 K N 0.213 120.647 120.400 0.056 0.000 2.276 14 K HA 0.016 4.336 4.320 0.000 0.000 0.198 14 K C 1.356 177.984 176.600 0.046 0.000 1.052 14 K CA 1.107 57.419 56.287 0.042 0.000 0.984 14 K CB 0.325 32.842 32.500 0.028 0.000 0.836 14 K HN 0.833 nan 8.250 nan 0.000 0.490 15 T N -1.960 112.628 114.554 0.057 0.000 2.975 15 T HA 0.265 4.615 4.350 0.000 0.000 0.261 15 T C 0.456 175.208 174.700 0.086 0.000 0.984 15 T CA -0.537 61.588 62.100 0.042 0.000 0.911 15 T CB 0.116 68.987 68.868 0.005 0.000 1.127 15 T HN 0.103 nan 8.240 nan 0.000 0.514 16 M N 0.562 120.240 119.600 0.130 0.000 2.773 16 M HA 0.680 5.160 4.480 0.000 0.000 0.270 16 M C -1.386 175.009 176.300 0.157 0.000 1.238 16 M CA -0.937 54.481 55.300 0.196 0.000 0.832 16 M CB 1.794 34.581 32.600 0.313 0.000 1.672 16 M HN 0.021 nan 8.290 nan 0.000 0.480 17 T N -1.427 113.215 114.554 0.146 0.000 2.942 17 T HA 0.721 5.071 4.350 0.000 0.000 0.289 17 T C -1.555 173.245 174.700 0.167 0.000 1.044 17 T CA -0.552 61.627 62.100 0.131 0.000 1.023 17 T CB 2.047 70.962 68.868 0.079 0.000 1.123 17 T HN 0.763 nan 8.240 nan 0.000 0.512 18 Y N 0.093 120.393 120.300 0.001 0.000 2.406 18 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 18 Y C -0.734 175.141 175.900 -0.043 0.000 0.975 18 Y CA -0.756 57.322 58.100 -0.038 0.000 1.056 18 Y CB 1.760 40.167 38.460 -0.089 0.000 1.210 18 Y HN 1.045 nan 8.280 nan 0.000 0.448 19 E N 5.016 124.919 120.200 -0.496 0.000 2.321 19 E HA 0.510 4.860 4.350 0.000 0.000 0.281 19 E C -2.171 174.137 176.600 -0.487 0.000 0.910 19 E CA -0.731 55.450 56.400 -0.365 0.000 0.770 19 E CB 1.962 31.559 29.700 -0.172 0.000 1.225 19 E HN 0.499 nan 8.360 nan 0.000 0.417 20 V N 3.306 123.003 119.914 -0.363 0.000 2.370 20 V HA 0.412 4.532 4.120 0.000 0.000 0.279 20 V C -0.044 175.964 176.094 -0.144 0.000 1.029 20 V CA -0.307 61.841 62.300 -0.255 0.000 0.870 20 V CB 1.309 33.034 31.823 -0.163 0.000 0.984 20 V HN 0.768 nan 8.190 nan 0.000 0.451 21 T N 0.741 115.219 114.554 -0.126 0.000 2.912 21 T HA 0.477 4.827 4.350 0.000 0.000 0.326 21 T C -0.085 174.567 174.700 -0.081 0.000 1.080 21 T CA -0.533 61.512 62.100 -0.091 0.000 1.000 21 T CB 1.174 69.989 68.868 -0.088 0.000 1.008 21 T HN 0.714 nan 8.240 nan 0.000 0.473 22 D N 2.977 123.337 120.400 -0.068 0.000 4.529 22 D HA -0.221 4.419 4.640 0.000 0.000 0.151 22 D C 1.020 177.278 176.300 -0.069 0.000 0.685 22 D CA 1.356 55.315 54.000 -0.069 0.000 1.198 22 D CB -0.550 40.203 40.800 -0.079 0.000 0.658 22 D HN 0.699 nan 8.370 nan 0.000 0.542 23 R N 0.190 120.634 120.500 -0.095 0.000 2.508 23 R HA 0.370 4.710 4.340 0.000 0.000 0.300 23 R C -0.360 175.919 176.300 -0.036 0.000 0.970 23 R CA -0.029 56.023 56.100 -0.080 0.000 1.102 23 R CB 1.441 31.574 30.300 -0.278 0.000 1.246 23 R HN 0.010 nan 8.270 nan 0.000 0.539 24 V N 1.514 121.390 119.914 -0.064 0.000 2.370 24 V HA 0.472 4.593 4.120 0.000 0.000 0.283 24 V C 0.060 176.087 176.094 -0.113 0.000 1.023 24 V CA -1.034 61.226 62.300 -0.066 0.000 0.857 24 V CB 1.412 33.190 31.823 -0.075 0.000 0.985 24 V HN 0.165 nan 8.190 nan 0.000 0.443 25 A N 6.133 128.887 122.820 -0.110 0.000 2.269 25 A HA 0.615 4.935 4.320 0.000 0.000 0.302 25 A C 0.251 177.710 177.584 -0.208 0.000 1.266 25 A CA -0.471 51.427 52.037 -0.232 0.000 0.894 25 A CB 0.091 19.032 19.000 -0.097 0.000 1.147 25 A HN 0.842 nan 8.150 nan 0.000 0.537 26 R N 2.551 122.875 120.500 -0.293 0.000 2.229 26 R HA 0.464 4.804 4.340 0.000 0.000 0.332 26 R C -1.112 175.097 176.300 -0.152 0.000 0.989 26 R CA -0.079 55.911 56.100 -0.183 0.000 0.842 26 R CB 1.142 31.344 30.300 -0.162 0.000 1.119 26 R HN 0.685 nan 8.270 nan 0.000 0.456 27 I N 2.863 123.397 120.570 -0.059 0.000 2.328 27 I HA 0.225 4.395 4.170 0.000 0.000 0.287 27 I C -0.302 175.768 176.117 -0.080 0.000 1.012 27 I CA -0.279 61.034 61.300 0.022 0.000 1.195 27 I CB 1.914 39.974 38.000 0.100 0.000 1.350 27 I HN 0.473 nan 8.210 nan 0.000 0.464 28 T N 6.008 120.544 114.554 -0.030 0.000 2.847 28 T HA 0.451 4.801 4.350 0.000 0.000 0.291 28 T C -0.188 174.544 174.700 0.053 0.000 0.998 28 T CA -0.522 61.527 62.100 -0.086 0.000 0.967 28 T CB 0.479 69.317 68.868 -0.049 0.000 0.954 28 T HN 0.018 nan 8.240 nan 0.000 0.441 29 F N 2.717 122.651 119.950 -0.025 0.000 2.563 29 F HA 0.274 4.801 4.527 0.000 0.000 0.363 29 F C 1.374 177.158 175.800 -0.026 0.000 1.123 29 F CA -0.820 57.147 58.000 -0.055 0.000 1.307 29 F CB 0.184 39.092 39.000 -0.155 0.000 1.115 29 F HN 0.491 nan 8.300 nan 0.000 0.592 30 N N 1.529 120.342 118.700 0.188 0.000 2.536 30 N HA 0.170 4.910 4.740 0.000 0.000 0.286 30 N C -0.666 174.885 175.510 0.069 0.000 1.577 30 N CA -0.153 52.960 53.050 0.105 0.000 0.883 30 N CB 0.137 38.679 38.487 0.091 0.000 1.390 30 N HN 0.496 nan 8.380 nan 0.000 0.491 31 R N 0.484 121.019 120.500 0.058 0.000 2.886 31 R HA 0.287 4.627 4.340 0.000 0.000 0.306 31 R C -1.775 174.551 176.300 0.044 0.000 1.300 31 R CA -1.287 54.833 56.100 0.034 0.000 1.441 31 R CB 1.078 31.381 30.300 0.004 0.000 1.328 31 R HN 0.166 nan 8.270 nan 0.000 0.629 32 P HA -0.239 nan 4.420 nan 0.000 0.216 32 P C 0.991 178.331 177.300 0.067 0.000 1.150 32 P CA 1.352 64.493 63.100 0.069 0.000 0.837 32 P CB 0.339 32.078 31.700 0.065 0.000 0.786 33 E N 1.042 121.273 120.200 0.051 0.000 2.265 33 E HA -0.157 4.193 4.350 0.000 0.000 0.196 33 E C 1.335 177.960 176.600 0.041 0.000 0.996 33 E CA 1.636 58.062 56.400 0.043 0.000 0.832 33 E CB -1.157 28.562 29.700 0.032 0.000 0.756 33 E HN 0.230 nan 8.360 nan 0.000 0.491 34 K N 0.863 121.287 120.400 0.040 0.000 2.514 34 K HA 0.419 4.739 4.320 0.000 0.000 0.207 34 K C 1.101 177.728 176.600 0.046 0.000 1.035 34 K CA 0.276 56.581 56.287 0.031 0.000 1.113 34 K CB -0.567 31.943 32.500 0.016 0.000 0.846 34 K HN 0.356 nan 8.250 nan 0.000 0.491 35 G N 1.921 110.779 108.800 0.097 0.000 2.283 35 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 35 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 35 G C 0.244 175.207 174.900 0.104 0.000 1.029 35 G CA 0.217 45.429 45.100 0.186 0.000 0.840 35 G HN 0.865 nan 8.290 nan 0.000 0.505 36 N N -2.290 116.428 118.700 0.031 0.000 2.710 36 N HA -0.216 4.524 4.740 0.000 0.000 0.249 36 N C 0.876 176.280 175.510 -0.176 0.000 1.059 36 N CA 1.419 54.425 53.050 -0.074 0.000 0.720 36 N CB -1.451 37.006 38.487 -0.051 0.000 0.983 36 N HN 1.856 nan 8.380 nan 0.000 0.544 37 A N 0.127 122.891 122.820 -0.094 0.000 2.483 37 A HA 0.360 4.680 4.320 0.000 0.000 0.238 37 A C 0.924 178.417 177.584 -0.152 0.000 1.070 37 A CA -0.067 51.910 52.037 -0.101 0.000 0.770 37 A CB 0.314 19.300 19.000 -0.025 0.000 1.008 37 A HN 0.346 nan 8.150 nan 0.000 0.497 38 I N 2.084 122.528 120.570 -0.209 0.000 2.496 38 I HA 0.328 4.498 4.170 0.000 0.000 0.285 38 I C 0.354 176.492 176.117 0.036 0.000 1.080 38 I CA -0.003 61.174 61.300 -0.205 0.000 1.404 38 I CB 0.763 38.429 38.000 -0.556 0.000 1.403 38 I HN 0.556 nan 8.210 nan 0.000 0.539 39 V N 2.909 122.914 119.914 0.152 0.000 3.155 39 V HA 0.671 4.791 4.120 0.000 0.000 0.313 39 V C 0.869 177.206 176.094 0.404 0.000 1.162 39 V CA -0.402 62.052 62.300 0.257 0.000 1.048 39 V CB 1.299 33.204 31.823 0.137 0.000 1.092 39 V HN 0.748 nan 8.190 nan 0.000 0.447 40 A N -0.398 122.639 122.820 0.362 0.000 1.948 40 A HA -0.171 4.150 4.320 0.000 0.000 0.220 40 A C 1.567 179.197 177.584 0.077 0.000 1.177 40 A CA 2.299 54.482 52.037 0.244 0.000 0.636 40 A CB -0.895 18.245 19.000 0.234 0.000 0.815 40 A HN 0.977 nan 8.150 nan 0.000 0.449 41 D N -0.994 119.453 120.400 0.079 0.000 2.347 41 D HA -0.042 4.598 4.640 0.000 0.000 0.215 41 D C 1.726 178.061 176.300 0.058 0.000 0.976 41 D CA 1.253 55.273 54.000 0.034 0.000 0.884 41 D CB -0.267 40.545 40.800 0.021 0.000 0.915 41 D HN 0.417 nan 8.370 nan 0.000 0.526 42 T N 1.719 116.334 114.554 0.102 0.000 2.652 42 T HA -0.101 4.249 4.350 0.000 0.000 0.267 42 T C -0.757 174.041 174.700 0.165 0.000 1.039 42 T CA 1.278 63.438 62.100 0.100 0.000 1.153 42 T CB -1.028 67.890 68.868 0.083 0.000 0.863 42 T HN 0.251 nan 8.240 nan 0.000 0.428 43 P HA 0.036 nan 4.420 nan 0.000 0.221 43 P C 1.571 178.906 177.300 0.060 0.000 1.150 43 P CA 0.895 64.079 63.100 0.139 0.000 0.800 43 P CB -0.229 31.398 31.700 -0.122 0.000 0.787 44 L N -0.087 121.146 121.223 0.017 0.000 2.027 44 L HA -0.120 4.220 4.340 0.000 0.000 0.206 44 L C 2.724 179.629 176.870 0.057 0.000 1.074 44 L CA 1.615 56.463 54.840 0.013 0.000 0.745 44 L CB -1.036 41.015 42.059 -0.014 0.000 0.898 44 L HN -0.038 nan 8.230 nan 0.000 0.433 45 E N 0.030 120.277 120.200 0.079 0.000 2.072 45 E HA -0.247 4.103 4.350 0.000 0.000 0.191 45 E C 2.100 178.788 176.600 0.147 0.000 0.985 45 E CA 1.029 57.499 56.400 0.117 0.000 0.801 45 E CB -0.135 29.635 29.700 0.117 0.000 0.750 45 E HN 0.237 nan 8.360 nan 0.000 0.452 46 L N 0.863 122.187 121.223 0.168 0.000 1.994 46 L HA -0.185 4.156 4.340 0.000 0.000 0.208 46 L C 2.428 179.392 176.870 0.157 0.000 1.071 46 L CA 1.997 56.959 54.840 0.203 0.000 0.745 46 L CB -0.746 41.475 42.059 0.271 0.000 0.892 46 L HN -0.016 nan 8.230 nan 0.000 0.431 47 S N -0.860 114.918 115.700 0.131 0.000 2.368 47 S HA -0.174 4.296 4.470 0.000 0.000 0.225 47 S C 2.130 176.784 174.600 0.089 0.000 1.030 47 S CA 1.282 59.540 58.200 0.097 0.000 0.999 47 S CB -0.503 62.736 63.200 0.064 0.000 0.844 47 S HN 0.655 nan 8.310 nan 0.000 0.459 48 A N 1.273 124.155 122.820 0.104 0.000 1.898 48 A HA 0.101 4.421 4.320 0.000 0.000 0.216 48 A C 2.228 179.878 177.584 0.110 0.000 1.181 48 A CA 1.372 53.495 52.037 0.144 0.000 0.620 48 A CB -0.739 18.384 19.000 0.204 0.000 0.819 48 A HN 0.578 nan 8.150 nan 0.000 0.442 49 L N -0.653 120.597 121.223 0.045 0.000 2.156 49 L HA -0.109 4.231 4.340 0.000 0.000 0.208 49 L C 2.474 179.320 176.870 -0.040 0.000 1.095 49 L CA 0.649 55.394 54.840 -0.159 0.000 0.770 49 L CB -0.467 41.556 42.059 -0.060 0.000 0.914 49 L HN 0.228 nan 8.230 nan 0.000 0.439 50 V N 0.093 120.043 119.914 0.060 0.000 2.295 50 V HA -0.287 3.833 4.120 0.000 0.000 0.246 50 V C 2.530 178.657 176.094 0.054 0.000 1.049 50 V CA 2.042 64.391 62.300 0.081 0.000 1.024 50 V CB -0.359 31.521 31.823 0.095 0.000 0.648 50 V HN 0.447 nan 8.190 nan 0.000 0.447 51 E N 0.631 120.858 120.200 0.045 0.000 2.085 51 E HA -0.259 4.091 4.350 0.000 0.000 0.194 51 E C 2.350 178.961 176.600 0.018 0.000 0.994 51 E CA 1.754 58.178 56.400 0.041 0.000 0.801 51 E CB -0.349 29.383 29.700 0.053 0.000 0.743 51 E HN 0.448 nan 8.360 nan 0.000 0.453 52 R N -0.246 120.231 120.500 -0.039 0.000 2.083 52 R HA -0.171 4.169 4.340 0.000 0.000 0.237 52 R C 2.218 178.499 176.300 -0.032 0.000 1.137 52 R CA 1.586 57.614 56.100 -0.119 0.000 0.951 52 R CB -0.482 29.518 30.300 -0.500 0.000 0.851 52 R HN 0.269 nan 8.270 nan 0.000 0.434 53 A N 0.997 123.841 122.820 0.040 0.000 1.877 53 A HA -0.204 4.116 4.320 0.000 0.000 0.216 53 A C 1.779 179.406 177.584 0.071 0.000 1.186 53 A CA 1.928 54.044 52.037 0.132 0.000 0.620 53 A CB -0.699 18.409 19.000 0.181 0.000 0.822 53 A HN 0.400 nan 8.150 nan 0.000 0.443 54 D N -0.186 120.246 120.400 0.052 0.000 2.158 54 D HA -0.116 4.524 4.640 0.000 0.000 0.197 54 D C 1.681 177.996 176.300 0.025 0.000 0.995 54 D CA 1.086 55.107 54.000 0.035 0.000 0.846 54 D CB -0.175 40.647 40.800 0.036 0.000 0.941 54 D HN 0.462 nan 8.370 nan 0.000 0.456 55 L N -0.225 121.015 121.223 0.027 0.000 2.558 55 L HA 0.055 4.395 4.340 0.000 0.000 0.225 55 L C 0.581 177.466 176.870 0.025 0.000 1.128 55 L CA -0.054 54.800 54.840 0.023 0.000 0.868 55 L CB 0.157 42.231 42.059 0.026 0.000 1.006 55 L HN -0.126 nan 8.230 nan 0.000 0.454 56 D N 1.530 121.951 120.400 0.035 0.000 2.339 56 D HA 0.096 4.736 4.640 0.000 0.000 0.241 56 D C -1.517 174.805 176.300 0.036 0.000 1.183 56 D CA -2.220 51.806 54.000 0.043 0.000 0.859 56 D CB 1.545 42.385 40.800 0.067 0.000 1.067 56 D HN -0.064 nan 8.370 nan 0.000 0.484 57 P HA -0.047 nan 4.420 nan 0.000 0.230 57 P C 0.221 177.553 177.300 0.052 0.000 1.158 57 P CA 0.546 63.656 63.100 0.017 0.000 0.769 57 P CB 0.560 32.269 31.700 0.015 0.000 0.807 58 D N -0.571 119.874 120.400 0.076 0.000 2.339 58 D HA 0.054 4.694 4.640 0.000 0.000 0.217 58 D C 0.444 176.845 176.300 0.169 0.000 1.050 58 D CA 0.271 54.340 54.000 0.116 0.000 0.856 58 D CB 0.528 41.367 40.800 0.064 0.000 0.922 58 D HN 0.072 nan 8.370 nan 0.000 0.518 59 V N 1.152 121.153 119.914 0.144 0.000 2.407 59 V HA 0.130 4.250 4.120 0.000 0.000 0.278 59 V C 1.031 177.247 176.094 0.203 0.000 1.037 59 V CA -0.360 62.030 62.300 0.150 0.000 0.900 59 V CB 1.718 33.593 31.823 0.086 0.000 0.983 59 V HN 0.198 nan 8.190 nan 0.000 0.459 60 H N 2.901 121.968 119.070 -0.006 0.000 2.729 60 H HA 0.406 4.962 4.556 0.000 0.000 0.263 60 H C 0.062 175.387 175.328 -0.004 0.000 0.961 60 H CA 0.425 56.471 56.048 -0.003 0.000 1.217 60 H CB 1.921 31.678 29.762 -0.008 0.000 1.447 60 H HN 0.392 nan 8.280 nan 0.000 0.496 61 V N 1.266 121.248 119.914 0.114 0.000 3.048 61 V HA 0.334 4.454 4.120 0.000 0.000 0.303 61 V C -1.654 174.457 176.094 0.028 0.000 1.214 61 V CA -0.750 61.583 62.300 0.055 0.000 0.984 61 V CB 2.845 34.690 31.823 0.038 0.000 1.054 61 V HN 0.063 nan 8.190 nan 0.000 0.430 62 I N 5.970 126.553 120.570 0.022 0.000 2.378 62 I HA 0.500 4.670 4.170 0.000 0.000 0.291 62 I C -1.061 175.054 176.117 -0.004 0.000 0.992 62 I CA -0.704 60.606 61.300 0.016 0.000 1.154 62 I CB 1.734 39.761 38.000 0.046 0.000 1.315 62 I HN 0.444 nan 8.210 nan 0.000 0.448 63 L N 8.590 129.796 121.223 -0.028 0.000 2.319 63 L HA 0.570 4.910 4.340 0.000 0.000 0.281 63 L C -0.850 175.988 176.870 -0.054 0.000 1.005 63 L CA -0.410 54.404 54.840 -0.043 0.000 0.828 63 L CB 1.570 43.594 42.059 -0.058 0.000 1.227 63 L HN 0.286 nan 8.230 nan 0.000 0.415 64 V N 4.602 124.486 119.914 -0.049 0.000 2.398 64 V HA 0.857 4.978 4.120 0.000 0.000 0.286 64 V C 0.060 176.116 176.094 -0.062 0.000 1.026 64 V CA 0.003 62.251 62.300 -0.087 0.000 0.868 64 V CB 1.212 33.021 31.823 -0.022 0.000 0.982 64 V HN 0.968 nan 8.190 nan 0.000 0.443 65 S N 3.039 118.637 115.700 -0.169 0.000 2.656 65 S HA 0.927 5.397 4.470 0.000 0.000 0.273 65 S C -0.432 174.023 174.600 -0.242 0.000 1.168 65 S CA -0.316 57.874 58.200 -0.016 0.000 0.817 65 S CB 1.988 65.177 63.200 -0.018 0.000 1.146 65 S HN 1.129 nan 8.310 nan 0.000 0.475 66 G N 0.032 108.843 108.800 0.018 0.000 2.524 66 G HA2 0.637 4.597 3.960 0.000 0.000 0.310 66 G HA3 0.637 4.597 3.960 0.000 0.000 0.310 66 G C -0.994 173.988 174.900 0.138 0.000 1.279 66 G CA -1.040 44.070 45.100 0.018 0.000 0.974 66 G HN 0.734 nan 8.290 nan 0.000 0.484 67 R N -0.106 120.455 120.500 0.102 0.000 2.637 67 R HA 0.641 4.981 4.340 0.000 0.000 0.269 67 R C 0.974 177.349 176.300 0.125 0.000 1.089 67 R CA 1.048 57.199 56.100 0.084 0.000 1.177 67 R CB 0.917 31.251 30.300 0.057 0.000 1.091 67 R HN 1.250 nan 8.270 nan 0.000 0.540 68 G N 0.821 109.688 108.800 0.111 0.000 2.545 68 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 68 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 68 G C 0.219 175.235 174.900 0.193 0.000 1.314 68 G CA -0.085 45.087 45.100 0.119 0.000 0.906 68 G HN 0.663 nan 8.290 nan 0.000 0.563 69 E N 0.338 120.600 120.200 0.104 0.000 2.371 69 E HA 0.340 4.690 4.350 0.000 0.000 0.194 69 E C 1.187 177.582 176.600 -0.340 0.000 1.012 69 E CA 0.684 57.112 56.400 0.046 0.000 0.860 69 E CB 0.243 30.002 29.700 0.098 0.000 0.811 69 E HN 0.946 nan 8.360 nan 0.000 0.502 70 G N -0.692 107.717 108.800 -0.650 0.000 2.684 70 G HA2 0.214 4.174 3.960 0.000 0.000 0.290 70 G HA3 0.214 4.174 3.960 0.000 0.000 0.290 70 G C -0.545 173.923 174.900 -0.719 0.000 1.425 70 G CA -0.823 43.412 45.100 -1.443 0.000 0.822 70 G HN 0.039 nan 8.290 nan 0.000 0.482 71 F N 0.048 119.599 119.950 -0.664 0.000 2.060 71 F HA 0.274 4.801 4.527 0.000 0.000 0.295 71 F C 0.940 176.801 175.800 0.102 0.000 1.120 71 F CA 1.199 59.119 58.000 -0.133 0.000 1.205 71 F CB 0.179 39.129 39.000 -0.083 0.000 0.986 71 F HN 0.630 nan 8.300 nan 0.000 0.470 72 C N -0.009 119.361 119.300 0.116 0.000 3.146 72 C HA 0.623 5.083 4.460 0.000 0.000 0.405 72 C C 0.697 175.878 174.990 0.317 0.000 1.012 72 C CA -0.432 58.638 59.018 0.087 0.000 1.217 72 C CB 0.386 28.028 27.740 -0.163 0.000 1.599 72 C HN 0.624 nan 8.230 nan 0.000 0.567 73 A N 3.319 126.272 122.820 0.222 0.000 2.275 73 A HA 0.668 4.988 4.320 0.000 0.000 0.212 73 A C 1.314 178.909 177.584 0.018 0.000 1.201 73 A CA 1.487 53.558 52.037 0.057 0.000 0.843 73 A CB -0.600 18.345 19.000 -0.092 0.000 0.873 73 A HN 2.721 nan 8.150 nan 0.000 0.492 74 G N -1.267 107.533 108.800 0.000 0.000 2.384 74 G HA2 0.004 3.964 3.960 0.000 0.000 0.204 74 G HA3 0.004 3.964 3.960 0.000 0.000 0.204 74 G C -0.530 174.334 174.900 -0.059 0.000 1.237 74 G CA -0.614 44.481 45.100 -0.008 0.000 1.060 74 G HN 0.311 nan 8.290 nan 0.000 0.514 75 F N 2.174 122.171 119.950 0.079 0.000 2.456 75 F HA 0.354 4.881 4.527 0.000 0.000 0.358 75 F C 1.148 176.997 175.800 0.082 0.000 1.095 75 F CA 0.303 58.348 58.000 0.074 0.000 1.216 75 F CB 0.983 40.039 39.000 0.094 0.000 1.125 75 F HN 0.403 nan 8.300 nan 0.000 0.549 76 D N 3.855 124.374 120.400 0.198 0.000 2.390 76 D HA 0.228 4.869 4.640 0.000 0.000 0.249 76 D C 0.557 176.954 176.300 0.163 0.000 1.144 76 D CA -0.148 53.931 54.000 0.132 0.000 0.880 76 D CB 0.826 41.681 40.800 0.092 0.000 1.182 76 D HN 0.529 nan 8.370 nan 0.000 0.451 93 Y N 1.843 122.143 120.300 -0.000 0.000 2.458 93 Y HA 0.424 4.974 4.550 -0.000 0.000 0.256 93 Y C 1.485 177.393 175.900 0.012 0.000 1.159 93 Y CA -0.310 57.792 58.100 0.003 0.000 1.261 93 Y CB -0.397 38.067 38.460 0.008 0.000 1.119 93 Y HN 0.180 nan 8.280 nan 0.000 0.524 94 E N 0.327 120.617 120.200 0.150 0.000 2.414 94 E HA 0.387 4.737 4.350 0.000 0.000 0.263 94 E C 1.500 178.148 176.600 0.079 0.000 1.000 94 E CA 0.428 56.886 56.400 0.096 0.000 0.914 94 E CB -0.539 29.198 29.700 0.061 0.000 0.948 94 E HN 0.642 nan 8.360 nan 0.000 0.444 95 G N 1.651 110.489 108.800 0.063 0.000 2.155 95 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 95 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 95 G C 0.720 175.647 174.900 0.045 0.000 0.983 95 G CA 1.554 46.683 45.100 0.047 0.000 0.676 95 G HN 1.869 nan 8.290 nan 0.000 0.528 96 T N -4.066 110.520 114.554 0.053 0.000 2.927 96 T HA 0.641 4.991 4.350 0.000 0.000 0.286 96 T C 1.236 175.935 174.700 -0.002 0.000 1.040 96 T CA 0.319 62.433 62.100 0.023 0.000 1.010 96 T CB 1.975 70.856 68.868 0.022 0.000 1.177 96 T HN 1.004 nan 8.240 nan 0.000 0.546 97 V N 0.839 120.736 119.914 -0.029 0.000 2.867 97 V HA 0.068 4.188 4.120 0.000 0.000 0.260 97 V C 1.766 177.823 176.094 -0.062 0.000 1.099 97 V CA 1.452 63.736 62.300 -0.028 0.000 1.122 97 V CB -1.016 30.792 31.823 -0.024 0.000 0.708 97 V HN 0.765 nan 8.190 nan 0.000 0.490 98 L N 0.878 121.999 121.223 -0.170 0.000 2.591 98 L HA 0.175 4.515 4.340 0.000 0.000 0.228 98 L C 1.289 178.080 176.870 -0.132 0.000 1.133 98 L CA 0.405 55.062 54.840 -0.304 0.000 0.880 98 L CB -0.470 41.039 42.059 -0.916 0.000 1.033 98 L HN 0.487 nan 8.230 nan 0.000 0.450 99 S N -0.091 115.610 115.700 0.002 0.000 2.563 99 S HA 0.068 4.538 4.470 0.000 0.000 0.284 99 S C 1.568 176.231 174.600 0.106 0.000 1.331 99 S CA -0.012 58.249 58.200 0.103 0.000 1.047 99 S CB 1.472 64.727 63.200 0.091 0.000 0.859 99 S HN 0.302 nan 8.310 nan 0.000 0.514 100 G N 2.441 111.320 108.800 0.131 0.000 2.469 100 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 100 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 100 G C 1.603 176.563 174.900 0.101 0.000 1.150 100 G CA 1.275 46.445 45.100 0.117 0.000 0.763 100 G HN 1.090 nan 8.290 nan 0.000 0.561 101 K N -0.000 120.453 120.400 0.090 0.000 2.026 101 K HA -0.055 4.266 4.320 0.000 0.000 0.208 101 K C 2.545 179.201 176.600 0.094 0.000 1.048 101 K CA 2.160 58.496 56.287 0.083 0.000 0.929 101 K CB -1.554 30.987 32.500 0.069 0.000 0.713 101 K HN 0.321 nan 8.250 nan 0.000 0.439 102 T N 0.833 115.441 114.554 0.091 0.000 2.708 102 T HA -0.154 4.196 4.350 0.000 0.000 0.266 102 T C 2.157 176.939 174.700 0.136 0.000 1.037 102 T CA 1.323 63.480 62.100 0.095 0.000 1.146 102 T CB -0.125 68.785 68.868 0.071 0.000 0.865 102 T HN 0.486 nan 8.240 nan 0.000 0.435 103 Q N 0.607 120.497 119.800 0.150 0.000 2.123 103 Q HA 0.096 4.436 4.340 0.000 0.000 0.199 103 Q C 2.740 178.926 176.000 0.310 0.000 0.966 103 Q CA 1.348 57.289 55.803 0.231 0.000 0.845 103 Q CB -0.625 28.232 28.738 0.198 0.000 0.907 103 Q HN 0.566 nan 8.270 nan 0.000 0.439 104 A N 1.422 124.361 122.820 0.198 0.000 1.877 104 A HA -0.117 4.203 4.320 0.000 0.000 0.216 104 A C 2.609 180.319 177.584 0.210 0.000 1.186 104 A CA 2.111 54.256 52.037 0.179 0.000 0.620 104 A CB -1.308 17.756 19.000 0.107 0.000 0.822 104 A HN 0.342 nan 8.150 nan 0.000 0.443 105 L N -0.256 121.070 121.223 0.171 0.000 2.079 105 L HA -0.154 4.186 4.340 0.000 0.000 0.210 105 L C 2.173 179.162 176.870 0.199 0.000 1.081 105 L CA 3.051 57.984 54.840 0.155 0.000 0.752 105 L CB -2.011 40.120 42.059 0.120 0.000 0.896 105 L HN 0.624 nan 8.230 nan 0.000 0.433 106 N N -1.960 116.883 118.700 0.239 0.000 2.521 106 N HA -0.062 4.678 4.740 0.000 0.000 0.188 106 N C 1.181 176.850 175.510 0.264 0.000 1.146 106 N CA 0.583 53.786 53.050 0.254 0.000 0.893 106 N CB -0.424 38.200 38.487 0.228 0.000 0.975 106 N HN 0.841 nan 8.380 nan 0.000 0.451 107 H N -1.438 117.788 119.070 0.259 0.000 2.672 107 H HA 0.331 4.887 4.556 0.000 0.000 0.277 107 H C -0.300 175.153 175.328 0.208 0.000 1.074 107 H CA -0.342 55.818 56.048 0.185 0.000 1.173 107 H CB 0.430 30.227 29.762 0.059 0.000 1.558 107 H HN 0.056 nan 8.280 nan 0.000 0.539 108 L N 2.772 124.144 121.223 0.249 0.000 2.416 108 L HA 0.098 4.438 4.340 0.000 0.000 0.272 108 L C -0.950 175.952 176.870 0.053 0.000 1.161 108 L CA -1.192 53.729 54.840 0.136 0.000 0.845 108 L CB 0.980 43.103 42.059 0.105 0.000 1.119 108 L HN 0.150 nan 8.230 nan 0.000 0.464 109 P HA -0.042 nan 4.420 nan 0.000 0.226 109 P C 0.162 177.365 177.300 -0.163 0.000 1.161 109 P CA 0.730 63.532 63.100 -0.497 0.000 0.804 109 P CB 0.397 31.648 31.700 -0.749 0.000 0.829 110 D N 0.335 120.694 120.400 -0.068 0.000 2.587 110 D HA 0.215 4.855 4.640 0.000 0.000 0.233 110 D C 0.166 176.483 176.300 0.029 0.000 1.213 110 D CA 0.264 54.255 54.000 -0.016 0.000 0.827 110 D CB 0.489 41.276 40.800 -0.022 0.000 1.006 110 D HN 0.325 nan 8.370 nan 0.000 0.490 111 E N 0.215 120.454 120.200 0.064 0.000 2.390 111 E HA 0.359 4.710 4.350 0.000 0.000 0.277 111 E C -2.572 174.113 176.600 0.140 0.000 0.939 111 E CA -1.982 54.469 56.400 0.085 0.000 0.769 111 E CB 2.228 31.979 29.700 0.084 0.000 1.251 111 E HN -0.170 nan 8.360 nan 0.000 0.450 112 P HA -0.005 nan 4.420 nan 0.000 0.268 112 P C -0.744 176.668 177.300 0.188 0.000 1.204 112 P CA -0.066 63.113 63.100 0.132 0.000 0.768 112 P CB 0.211 31.934 31.700 0.037 0.000 0.842 113 W N 2.028 123.328 121.300 -0.000 0.000 2.485 113 W HA 0.511 5.171 4.660 0.000 0.000 0.364 113 W C -0.833 175.631 176.519 -0.091 0.000 1.171 113 W CA -0.732 56.586 57.345 -0.045 0.000 1.304 113 W CB 0.492 29.897 29.460 -0.092 0.000 1.335 113 W HN 0.213 nan 8.180 nan 0.000 0.643 114 D N 1.770 122.125 120.400 -0.075 0.000 2.461 114 D HA 0.300 4.940 4.640 0.000 0.000 0.240 114 D C -1.883 174.240 176.300 -0.295 0.000 1.094 114 D CA -2.354 51.496 54.000 -0.250 0.000 0.868 114 D CB 1.976 42.730 40.800 -0.077 0.000 1.062 114 D HN -0.126 nan 8.370 nan 0.000 0.530 115 P HA -0.065 nan 4.420 nan 0.000 0.222 115 P C 1.590 178.839 177.300 -0.086 0.000 1.147 115 P CA 0.820 63.637 63.100 -0.471 0.000 0.790 115 P CB 0.260 31.565 31.700 -0.658 0.000 0.780 116 M N -1.673 117.869 119.600 -0.097 0.000 2.288 116 M HA -0.034 4.446 4.480 0.000 0.000 0.266 116 M C 1.915 178.263 176.300 0.080 0.000 1.072 116 M CA 1.058 56.365 55.300 0.011 0.000 1.132 116 M CB -1.333 31.237 32.600 -0.049 0.000 1.386 116 M HN -0.153 nan 8.290 nan 0.000 0.432 117 V N 0.682 120.621 119.914 0.042 0.000 2.343 117 V HA -0.284 3.836 4.120 0.000 0.000 0.247 117 V C 1.973 178.130 176.094 0.105 0.000 1.051 117 V CA 2.245 64.586 62.300 0.067 0.000 1.036 117 V CB -0.795 31.067 31.823 0.065 0.000 0.654 117 V HN 0.389 nan 8.190 nan 0.000 0.451 118 D N -1.386 119.100 120.400 0.143 0.000 2.097 118 D HA -0.248 4.392 4.640 0.000 0.000 0.197 118 D C 2.046 178.432 176.300 0.144 0.000 0.984 118 D CA 1.376 55.483 54.000 0.178 0.000 0.826 118 D CB -0.205 40.747 40.800 0.253 0.000 0.973 118 D HN 0.515 nan 8.370 nan 0.000 0.460 119 Y N 1.221 121.551 120.300 0.049 0.000 2.114 119 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 119 Y C 2.174 178.084 175.900 0.016 0.000 1.165 119 Y CA 1.876 59.991 58.100 0.024 0.000 1.148 119 Y CB -0.271 38.184 38.460 -0.009 0.000 0.972 119 Y HN 0.073 nan 8.280 nan 0.000 0.504 120 Q N -0.775 119.047 119.800 0.037 0.000 2.181 120 Q HA -0.235 4.105 4.340 0.000 0.000 0.205 120 Q C 2.316 178.234 176.000 -0.137 0.000 0.980 120 Q CA 1.607 57.372 55.803 -0.064 0.000 0.862 120 Q CB -0.210 28.537 28.738 0.016 0.000 0.905 120 Q HN 0.556 nan 8.270 nan 0.000 0.429 121 M N -0.020 119.540 119.600 -0.067 0.000 2.115 121 M HA -0.101 4.379 4.480 0.000 0.000 0.261 121 M C 2.030 178.353 176.300 0.038 0.000 1.079 121 M CA 1.457 56.744 55.300 -0.022 0.000 1.143 121 M CB -0.221 32.424 32.600 0.076 0.000 1.332 121 M HN 0.262 nan 8.290 nan 0.000 0.421 122 M N 0.917 120.529 119.600 0.020 0.000 2.254 122 M HA -0.083 4.397 4.480 0.000 0.000 0.265 122 M C 2.271 178.543 176.300 -0.047 0.000 1.066 122 M CA 2.116 57.452 55.300 0.060 0.000 1.123 122 M CB -0.805 31.776 32.600 -0.032 0.000 1.388 122 M HN 0.499 nan 8.290 nan 0.000 0.425 123 S N -0.363 115.148 115.700 -0.315 0.000 2.419 123 S HA -0.162 4.308 4.470 0.000 0.000 0.235 123 S C 2.058 176.524 174.600 -0.223 0.000 1.019 123 S CA 1.166 59.136 58.200 -0.383 0.000 0.982 123 S CB -0.636 62.056 63.200 -0.846 0.000 0.789 123 S HN 0.620 nan 8.310 nan 0.000 0.490 124 R N -0.556 119.821 120.500 -0.206 0.000 2.153 124 R HA 0.211 4.551 4.340 0.000 0.000 0.218 124 R C 1.817 177.946 176.300 -0.284 0.000 1.072 124 R CA 1.038 57.006 56.100 -0.220 0.000 0.990 124 R CB -0.396 29.762 30.300 -0.236 0.000 0.889 124 R HN 0.427 nan 8.270 nan 0.000 0.452 125 F N 0.336 120.138 119.950 -0.248 0.000 2.069 125 F HA -0.244 4.283 4.527 0.000 0.000 0.298 125 F C 2.388 177.623 175.800 -0.942 0.000 1.113 125 F CA 1.337 59.051 58.000 -0.476 0.000 1.214 125 F CB -0.615 38.288 39.000 -0.162 0.000 0.978 125 F HN -0.240 nan 8.300 nan 0.000 0.474 126 V N 0.059 119.792 119.914 -0.303 0.000 2.343 126 V HA -0.310 3.810 4.120 0.000 0.000 0.247 126 V C 2.459 178.454 176.094 -0.164 0.000 1.051 126 V CA 2.069 64.270 62.300 -0.165 0.000 1.036 126 V CB -0.739 31.135 31.823 0.084 0.000 0.654 126 V HN 0.259 nan 8.190 nan 0.000 0.451 127 R N 0.317 120.729 120.500 -0.147 0.000 2.103 127 R HA -0.186 4.154 4.340 0.000 0.000 0.242 127 R C 2.318 178.562 176.300 -0.094 0.000 1.142 127 R CA 2.020 58.064 56.100 -0.093 0.000 0.960 127 R CB -0.741 29.503 30.300 -0.094 0.000 0.858 127 R HN 0.553 nan 8.270 nan 0.000 0.439 128 G N -0.099 108.606 108.800 -0.160 0.000 2.402 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 128 G C 1.068 176.030 174.900 0.102 0.000 1.162 128 G CA 0.388 45.458 45.100 -0.050 0.000 0.777 128 G HN 0.246 nan 8.290 nan 0.000 0.539 129 F N 1.930 121.868 119.950 -0.019 0.000 2.171 129 F HA 0.073 4.600 4.527 0.000 0.000 0.300 129 F C 2.959 178.516 175.800 -0.405 0.000 1.090 129 F CA 0.111 58.055 58.000 -0.093 0.000 1.293 129 F CB -1.128 37.866 39.000 -0.010 0.000 1.013 129 F HN 0.252 nan 8.300 nan 0.000 0.486 130 A N 0.047 122.626 122.820 -0.402 0.000 2.216 130 A HA -0.100 4.220 4.320 0.000 0.000 0.214 130 A C 2.335 179.879 177.584 -0.066 0.000 1.160 130 A CA 1.256 52.981 52.037 -0.521 0.000 0.725 130 A CB -1.046 17.878 19.000 -0.127 0.000 0.784 130 A HN 0.413 nan 8.150 nan 0.000 0.472 131 S N 0.368 116.079 115.700 0.018 0.000 2.402 131 S HA -0.192 4.278 4.470 0.000 0.000 0.233 131 S C 1.731 176.373 174.600 0.069 0.000 1.030 131 S CA 1.618 59.866 58.200 0.081 0.000 1.003 131 S CB -0.755 62.498 63.200 0.088 0.000 0.813 131 S HN 0.521 nan 8.310 nan 0.000 0.477 132 L N -0.099 121.158 121.223 0.056 0.000 2.275 132 L HA 0.088 4.428 4.340 0.000 0.000 0.215 132 L C 2.795 179.687 176.870 0.036 0.000 1.119 132 L CA 1.454 56.337 54.840 0.072 0.000 0.790 132 L CB -0.431 41.697 42.059 0.115 0.000 0.919 132 L HN 0.442 nan 8.230 nan 0.000 0.443 133 M N -1.376 118.213 119.600 -0.018 0.000 2.325 133 M HA -0.078 4.402 4.480 0.000 0.000 0.265 133 M C 2.046 178.230 176.300 -0.192 0.000 1.094 133 M CA 1.339 56.555 55.300 -0.139 0.000 1.161 133 M CB 0.082 32.539 32.600 -0.238 0.000 1.358 133 M HN 0.206 nan 8.290 nan 0.000 0.446 134 H N 0.012 119.114 119.070 0.053 0.000 2.563 134 H HA 0.128 4.684 4.556 0.000 0.000 0.264 134 H C 1.052 176.397 175.328 0.028 0.000 0.957 134 H CA 0.380 56.449 56.048 0.035 0.000 1.173 134 H CB -0.713 29.064 29.762 0.026 0.000 1.420 134 H HN 0.509 nan 8.280 nan 0.000 0.551 135 C N 1.202 120.572 119.300 0.117 0.000 2.700 135 C HA 0.078 4.538 4.460 0.000 0.000 0.397 135 C C 1.792 176.818 174.990 0.060 0.000 1.301 135 C CA -0.887 58.181 59.018 0.082 0.000 2.219 135 C CB 1.176 28.957 27.740 0.069 0.000 2.699 135 C HN 0.324 nan 8.230 nan 0.000 0.669 136 D N 0.579 121.007 120.400 0.046 0.000 2.117 136 D HA -0.023 4.617 4.640 0.000 0.000 0.198 136 D C 0.815 177.127 176.300 0.020 0.000 0.982 136 D CA 1.421 55.440 54.000 0.030 0.000 0.828 136 D CB -0.020 40.791 40.800 0.019 0.000 0.967 136 D HN 0.668 nan 8.370 nan 0.000 0.464 137 K N 0.491 120.904 120.400 0.022 0.000 2.106 137 K HA 0.368 4.688 4.320 0.000 0.000 0.246 137 K C -2.558 174.056 176.600 0.023 0.000 0.987 137 K CA -1.892 54.405 56.287 0.017 0.000 0.904 137 K CB 0.970 33.481 32.500 0.019 0.000 1.071 137 K HN -0.194 nan 8.250 nan 0.000 0.453 138 P HA -0.028 nan 4.420 nan 0.000 0.268 138 P C -0.907 176.405 177.300 0.020 0.000 1.204 138 P CA 0.041 63.151 63.100 0.018 0.000 0.768 138 P CB 0.495 32.206 31.700 0.018 0.000 0.842 139 T N -0.339 114.224 114.554 0.015 0.000 2.841 139 T HA 0.632 4.982 4.350 0.000 0.000 0.283 139 T C -0.619 174.080 174.700 -0.003 0.000 1.000 139 T CA -0.749 61.360 62.100 0.016 0.000 0.977 139 T CB 0.828 69.715 68.868 0.031 0.000 0.979 139 T HN 0.022 nan 8.240 nan 0.000 0.446 140 V N 2.983 122.890 119.914 -0.012 0.000 2.487 140 V HA 0.565 4.685 4.120 0.000 0.000 0.298 140 V C -0.361 175.701 176.094 -0.052 0.000 1.028 140 V CA -0.868 61.411 62.300 -0.035 0.000 0.860 140 V CB 1.855 33.656 31.823 -0.036 0.000 0.991 140 V HN 0.895 nan 8.190 nan 0.000 0.427 141 V N 4.708 124.567 119.914 -0.092 0.000 2.398 141 V HA 0.436 4.556 4.120 0.000 0.000 0.286 141 V C 0.067 176.032 176.094 -0.214 0.000 1.026 141 V CA -0.722 61.478 62.300 -0.167 0.000 0.868 141 V CB 1.788 33.459 31.823 -0.254 0.000 0.982 141 V HN 0.848 nan 8.190 nan 0.000 0.443 142 K N 5.974 126.260 120.400 -0.191 0.000 2.263 142 K HA 0.570 4.890 4.320 0.000 0.000 0.272 142 K C -1.089 175.400 176.600 -0.185 0.000 1.033 142 K CA -0.483 55.718 56.287 -0.144 0.000 0.884 142 K CB 0.813 33.275 32.500 -0.064 0.000 1.107 142 K HN 0.614 nan 8.250 nan 0.000 0.460 143 I N 6.429 126.876 120.570 -0.206 0.000 2.330 143 I HA 0.185 4.355 4.170 0.000 0.000 0.289 143 I C 0.121 176.238 176.117 0.001 0.000 1.001 143 I CA -0.804 60.387 61.300 -0.183 0.000 1.193 143 I CB 0.798 38.641 38.000 -0.261 0.000 1.345 143 I HN 0.652 nan 8.210 nan 0.000 0.461 144 H N 4.665 123.696 119.070 -0.065 0.000 2.621 144 H HA 0.661 5.217 4.556 -0.000 0.000 0.360 144 H C 0.550 175.807 175.328 -0.120 0.000 1.163 144 H CA -0.263 55.742 56.048 -0.072 0.000 1.194 144 H CB 1.649 31.374 29.762 -0.062 0.000 1.649 144 H HN 0.723 nan 8.280 nan 0.000 0.532 145 G N 1.569 110.221 108.800 -0.247 0.000 5.306 145 G HA2 -0.313 3.647 3.960 0.000 0.000 0.318 145 G HA3 -0.313 3.647 3.960 0.000 0.000 0.318 145 G C -0.563 174.245 174.900 -0.154 0.000 1.413 145 G CA 1.204 46.114 45.100 -0.316 0.000 0.981 145 G HN 1.145 nan 8.290 nan 0.000 0.788 146 Y N -2.368 117.877 120.300 -0.093 0.000 2.592 146 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 146 Y C -0.533 175.408 175.900 0.068 0.000 1.136 146 Y CA -1.578 56.517 58.100 -0.010 0.000 1.042 146 Y CB 1.047 39.504 38.460 -0.006 0.000 1.325 146 Y HN 1.011 nan 8.280 nan 0.000 0.457 147 C N 4.327 123.824 119.300 0.328 0.000 3.078 147 C HA 0.810 5.270 4.460 0.000 0.000 0.320 147 C C -1.076 174.102 174.990 0.313 0.000 1.039 147 C CA -0.135 59.098 59.018 0.358 0.000 1.386 147 C CB -0.695 27.174 27.740 0.214 0.000 1.836 147 C HN 1.105 nan 8.230 nan 0.000 0.514 148 V N 4.081 124.171 119.914 0.292 0.000 2.914 148 V HA 1.038 5.158 4.120 0.000 0.000 0.314 148 V C 0.692 176.873 176.094 0.145 0.000 1.084 148 V CA 0.275 62.693 62.300 0.196 0.000 0.963 148 V CB 0.816 32.690 31.823 0.086 0.000 1.025 148 V HN 2.481 nan 8.190 nan 0.000 0.432 149 A N 2.725 125.584 122.820 0.064 0.000 5.382 149 A HA -0.174 4.146 4.320 0.000 0.000 0.307 149 A C 1.802 179.512 177.584 0.211 0.000 1.937 149 A CA 2.052 53.966 52.037 -0.206 0.000 0.715 149 A CB -2.183 16.705 19.000 -0.186 0.000 1.293 149 A HN 2.701 nan 8.150 nan 0.000 0.374 150 G N -0.952 108.004 108.800 0.260 0.000 2.462 150 G HA2 0.158 4.118 3.960 0.000 0.000 0.220 150 G HA3 0.158 4.118 3.960 0.000 0.000 0.220 150 G C 1.813 176.762 174.900 0.081 0.000 1.121 150 G CA 1.937 47.226 45.100 0.316 0.000 0.758 150 G HN 2.092 nan 8.290 nan 0.000 0.559 151 G N 0.776 109.628 108.800 0.086 0.000 2.469 151 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 151 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 151 G C 1.969 177.011 174.900 0.237 0.000 1.136 151 G CA 2.178 47.368 45.100 0.150 0.000 0.759 151 G HN 0.606 nan 8.290 nan 0.000 0.562 152 T N -1.682 113.040 114.554 0.279 0.000 2.985 152 T HA -0.025 4.325 4.350 0.000 0.000 0.266 152 T C 1.742 176.508 174.700 0.111 0.000 1.076 152 T CA 1.358 63.586 62.100 0.212 0.000 1.135 152 T CB -0.138 68.978 68.868 0.413 0.000 0.890 152 T HN 0.174 nan 8.240 nan 0.000 0.480 153 D N 1.271 121.807 120.400 0.227 0.000 2.218 153 D HA 0.018 4.658 4.640 0.000 0.000 0.204 153 D C 1.934 178.361 176.300 0.211 0.000 0.976 153 D CA 0.830 54.996 54.000 0.275 0.000 0.853 153 D CB -0.059 41.058 40.800 0.528 0.000 0.939 153 D HN 0.486 nan 8.370 nan 0.000 0.481 154 I N 1.001 121.515 120.570 -0.094 0.000 2.270 154 I HA -0.131 4.039 4.170 0.000 0.000 0.239 154 I C 2.596 178.805 176.117 0.154 0.000 1.080 154 I CA 0.703 61.950 61.300 -0.089 0.000 1.383 154 I CB -0.259 37.633 38.000 -0.180 0.000 1.097 154 I HN -0.120 nan 8.210 nan 0.000 0.420 155 A N 0.844 123.741 122.820 0.128 0.000 1.902 155 A HA -0.169 4.151 4.320 0.000 0.000 0.217 155 A C 2.082 179.624 177.584 -0.071 0.000 1.181 155 A CA 1.521 53.558 52.037 -0.001 0.000 0.623 155 A CB -0.758 18.158 19.000 -0.139 0.000 0.818 155 A HN 0.319 nan 8.150 nan 0.000 0.443 156 L N -0.713 120.423 121.223 -0.145 0.000 2.362 156 L HA -0.098 4.243 4.340 0.000 0.000 0.219 156 L C 1.956 178.691 176.870 -0.224 0.000 1.134 156 L CA 1.608 56.292 54.840 -0.260 0.000 0.807 156 L CB -1.138 40.632 42.059 -0.483 0.000 0.927 156 L HN 0.511 nan 8.230 nan 0.000 0.447 157 H N -1.029 118.009 119.070 -0.055 0.000 2.524 157 H HA 0.230 4.786 4.556 0.000 0.000 0.282 157 H C 1.309 176.609 175.328 -0.046 0.000 1.016 157 H CA 0.359 56.384 56.048 -0.038 0.000 1.270 157 H CB -0.007 29.772 29.762 0.027 0.000 1.394 157 H HN 0.322 nan 8.280 nan 0.000 0.568 158 A N 0.649 123.504 122.820 0.057 0.000 2.445 158 A HA -0.026 4.294 4.320 0.000 0.000 0.242 158 A C 0.893 178.468 177.584 -0.016 0.000 1.075 158 A CA -0.201 51.847 52.037 0.019 0.000 0.777 158 A CB 0.354 19.346 19.000 -0.013 0.000 1.013 158 A HN 0.316 nan 8.150 nan 0.000 0.493 159 D N 0.051 120.445 120.400 -0.011 0.000 2.144 159 D HA -0.053 4.587 4.640 0.000 0.000 0.199 159 D C 0.111 176.395 176.300 -0.027 0.000 0.984 159 D CA 1.416 55.404 54.000 -0.019 0.000 0.834 159 D CB 0.208 41.002 40.800 -0.009 0.000 0.955 159 D HN 0.534 nan 8.370 nan 0.000 0.465 160 Q N 0.287 120.068 119.800 -0.032 0.000 2.285 160 Q HA 0.432 4.772 4.340 0.000 0.000 0.269 160 Q C -0.997 174.966 176.000 -0.061 0.000 1.030 160 Q CA -0.502 55.278 55.803 -0.039 0.000 0.788 160 Q CB 3.277 31.996 28.738 -0.031 0.000 1.266 160 Q HN -0.151 nan 8.270 nan 0.000 0.438 161 V N 3.909 123.781 119.914 -0.069 0.000 2.448 161 V HA 0.555 4.675 4.120 0.000 0.000 0.295 161 V C -0.287 175.758 176.094 -0.083 0.000 1.025 161 V CA -0.730 61.510 62.300 -0.101 0.000 0.859 161 V CB 1.950 33.707 31.823 -0.110 0.000 0.988 161 V HN 0.710 nan 8.190 nan 0.000 0.431 162 I N 4.303 124.815 120.570 -0.097 0.000 2.436 162 I HA 0.871 5.042 4.170 0.000 0.000 0.289 162 I C -0.184 175.883 176.117 -0.083 0.000 1.010 162 I CA -0.367 60.890 61.300 -0.072 0.000 1.098 162 I CB 1.482 39.447 38.000 -0.058 0.000 1.266 162 I HN 0.715 nan 8.210 nan 0.000 0.434 163 A N 6.004 128.788 122.820 -0.061 0.000 2.393 163 A HA 0.855 5.175 4.320 0.000 0.000 0.306 163 A C -0.324 177.241 177.584 -0.031 0.000 1.050 163 A CA -0.479 51.524 52.037 -0.056 0.000 0.724 163 A CB 1.416 20.382 19.000 -0.057 0.000 1.248 163 A HN 0.984 nan 8.150 nan 0.000 0.424 164 A N 0.975 123.787 122.820 -0.013 0.000 2.531 164 A HA 0.457 4.777 4.320 0.000 0.000 0.236 164 A C 1.530 179.106 177.584 -0.013 0.000 1.062 164 A CA 0.466 52.501 52.037 -0.003 0.000 0.760 164 A CB -0.188 18.825 19.000 0.022 0.000 0.995 164 A HN 2.191 nan 8.150 nan 0.000 0.501 165 A N 1.522 124.333 122.820 -0.014 0.000 1.978 165 A HA -0.139 4.181 4.320 0.000 0.000 0.220 165 A C 1.397 178.968 177.584 -0.022 0.000 1.170 165 A CA 1.964 53.989 52.037 -0.021 0.000 0.636 165 A CB -0.409 18.579 19.000 -0.020 0.000 0.810 165 A HN 0.916 nan 8.150 nan 0.000 0.448 166 D N -0.566 119.828 120.400 -0.011 0.000 2.340 166 D HA 0.395 5.035 4.640 0.000 0.000 0.217 166 D C 0.566 176.866 176.300 0.000 0.000 1.081 166 D CA 0.400 54.396 54.000 -0.007 0.000 0.842 166 D CB -0.575 40.226 40.800 0.001 0.000 0.934 166 D HN 0.351 nan 8.370 nan 0.000 0.511 167 A N 0.678 123.496 122.820 -0.003 0.000 2.425 167 A HA 0.288 4.608 4.320 0.000 0.000 0.242 167 A C 0.293 177.891 177.584 0.024 0.000 1.077 167 A CA -0.392 51.648 52.037 0.004 0.000 0.781 167 A CB 0.344 19.336 19.000 -0.012 0.000 1.020 167 A HN 0.198 nan 8.150 nan 0.000 0.494 168 K N 1.857 122.297 120.400 0.066 0.000 2.240 168 K HA 0.620 4.940 4.320 0.000 0.000 0.271 168 K C -1.464 175.208 176.600 0.119 0.000 1.018 168 K CA -0.187 56.148 56.287 0.080 0.000 0.874 168 K CB 0.421 32.977 32.500 0.094 0.000 1.098 168 K HN 0.615 nan 8.250 nan 0.000 0.458 169 I N 3.650 124.284 120.570 0.107 0.000 2.499 169 I HA 0.567 4.737 4.170 0.000 0.000 0.288 169 I C 0.065 176.309 176.117 0.213 0.000 1.048 169 I CA -0.674 60.732 61.300 0.176 0.000 1.062 169 I CB 2.132 40.230 38.000 0.163 0.000 1.238 169 I HN 0.920 nan 8.210 nan 0.000 0.426 170 G N 4.061 113.035 108.800 0.290 0.000 2.323 170 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 170 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 170 G C -2.370 172.675 174.900 0.242 0.000 1.278 170 G CA -0.488 44.721 45.100 0.181 0.000 0.860 170 G HN 0.363 nan 8.290 nan 0.000 0.504 171 Y N 1.529 121.784 120.300 -0.075 0.000 2.662 171 Y HA 0.485 5.035 4.550 -0.000 0.000 0.358 171 Y C -1.905 173.984 175.900 -0.019 0.000 1.041 171 Y CA -1.779 56.325 58.100 0.007 0.000 1.184 171 Y CB 2.214 40.651 38.460 -0.039 0.000 1.114 171 Y HN 0.284 nan 8.280 nan 0.000 0.650 172 P HA -0.046 nan 4.420 nan 0.000 0.220 172 P C -1.691 175.558 177.300 -0.085 0.000 1.148 172 P CA 1.005 64.067 63.100 -0.063 0.000 0.803 172 P CB -0.405 31.261 31.700 -0.057 0.000 0.782 173 P HA -0.023 nan 4.420 nan 0.000 0.239 173 P C 1.374 178.737 177.300 0.105 0.000 1.184 173 P CA 0.892 63.927 63.100 -0.109 0.000 0.760 173 P CB -0.648 30.959 31.700 -0.155 0.000 0.884 174 M N -0.837 118.918 119.600 0.257 0.000 2.195 174 M HA -0.179 4.302 4.480 0.000 0.000 0.260 174 M C 1.831 178.173 176.300 0.070 0.000 1.066 174 M CA 1.767 57.176 55.300 0.182 0.000 1.089 174 M CB -1.061 31.629 32.600 0.150 0.000 1.377 174 M HN 0.039 nan 8.290 nan 0.000 0.411 175 R N -1.041 119.477 120.500 0.030 0.000 2.096 175 R HA 0.023 4.363 4.340 0.000 0.000 0.235 175 R C 0.603 176.890 176.300 -0.022 0.000 1.127 175 R CA 0.751 56.851 56.100 -0.001 0.000 0.968 175 R CB 0.132 30.424 30.300 -0.014 0.000 0.861 175 R HN 0.254 nan 8.270 nan 0.000 0.440 176 V N -1.814 118.062 119.914 -0.064 0.000 2.963 176 V HA 0.135 4.255 4.120 0.000 0.000 0.272 176 V C -1.846 174.174 176.094 -0.124 0.000 1.559 176 V CA -0.585 61.665 62.300 -0.084 0.000 0.959 176 V CB 1.419 33.188 31.823 -0.089 0.000 1.202 176 V HN 0.636 nan 8.190 nan 0.000 0.447 177 W N 3.856 124.995 121.300 -0.268 0.000 1.266 177 W HA -0.025 4.635 4.660 -0.000 0.000 0.245 177 W C 0.208 176.649 176.519 -0.131 0.000 1.005 177 W CA 1.344 58.528 57.345 -0.268 0.000 0.396 177 W CB -1.375 27.767 29.460 -0.531 0.000 2.016 177 W HN 1.798 nan 8.180 nan 0.000 1.120 178 G N -0.131 108.634 108.800 -0.057 0.000 2.677 178 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 178 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 178 G C -1.660 173.351 174.900 0.184 0.000 1.435 178 G CA -0.169 44.937 45.100 0.010 0.000 0.826 178 G HN 0.499 nan 8.290 nan 0.000 0.491 179 V N 1.188 121.180 119.914 0.130 0.000 2.686 179 V HA 0.499 4.619 4.120 0.000 0.000 0.306 179 V C -2.353 173.665 176.094 -0.126 0.000 1.065 179 V CA -1.682 60.636 62.300 0.030 0.000 0.894 179 V CB 2.722 34.613 31.823 0.114 0.000 1.004 179 V HN 0.609 nan 8.190 nan 0.000 0.424 180 P HA 0.110 nan 4.420 nan 0.000 0.260 180 P C 0.562 177.880 177.300 0.030 0.000 1.207 180 P CA 0.230 63.064 63.100 -0.443 0.000 0.780 180 P CB 0.810 32.340 31.700 -0.284 0.000 0.789 181 A N 4.925 127.838 122.820 0.156 0.000 2.015 181 A HA -0.094 4.226 4.320 0.000 0.000 0.219 181 A C 2.104 179.812 177.584 0.207 0.000 1.163 181 A CA 1.729 53.870 52.037 0.173 0.000 0.646 181 A CB -1.126 17.979 19.000 0.175 0.000 0.806 181 A HN 0.478 nan 8.150 nan 0.000 0.448 182 A N -1.247 121.730 122.820 0.262 0.000 2.019 182 A HA 0.300 4.620 4.320 0.000 0.000 0.219 182 A C 2.068 179.728 177.584 0.127 0.000 1.164 182 A CA 1.526 53.710 52.037 0.244 0.000 0.644 182 A CB -1.170 17.950 19.000 0.200 0.000 0.805 182 A HN 1.913 nan 8.150 nan 0.000 0.449 183 G N -1.344 107.532 108.800 0.125 0.000 2.225 183 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 183 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 183 G C 0.517 175.509 174.900 0.153 0.000 1.024 183 G CA 0.616 45.803 45.100 0.145 0.000 0.784 183 G HN 0.554 nan 8.290 nan 0.000 0.507 184 L N -2.423 118.808 121.223 0.014 0.000 2.616 184 L HA 0.242 4.582 4.340 0.000 0.000 0.229 184 L C 2.440 179.269 176.870 -0.069 0.000 1.110 184 L CA -0.226 54.591 54.840 -0.037 0.000 0.884 184 L CB -0.163 41.718 42.059 -0.296 0.000 1.115 184 L HN 0.401 nan 8.230 nan 0.000 0.481 185 W N 0.773 122.077 121.300 0.007 0.000 2.338 185 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 185 W C 2.686 179.166 176.519 -0.065 0.000 1.212 185 W CA 1.290 58.624 57.345 -0.019 0.000 1.264 185 W CB -0.318 29.124 29.460 -0.031 0.000 1.142 185 W HN 0.104 nan 8.180 nan 0.000 0.512 186 A N -0.607 122.256 122.820 0.072 0.000 1.930 186 A HA -0.198 4.122 4.320 0.000 0.000 0.217 186 A C 1.728 179.192 177.584 -0.199 0.000 1.175 186 A CA 1.601 53.568 52.037 -0.116 0.000 0.627 186 A CB -1.069 17.791 19.000 -0.235 0.000 0.815 186 A HN 0.385 nan 8.150 nan 0.000 0.443 187 H N -0.592 118.481 119.070 0.005 0.000 2.423 187 H HA -0.005 4.551 4.556 0.000 0.000 0.297 187 H C 1.901 177.208 175.328 -0.035 0.000 1.075 187 H CA 1.454 57.489 56.048 -0.023 0.000 1.342 187 H CB 0.020 29.757 29.762 -0.042 0.000 1.395 187 H HN 0.301 nan 8.280 nan 0.000 0.530 188 R N 0.150 120.677 120.500 0.044 0.000 2.189 188 R HA 0.161 4.501 4.340 0.000 0.000 0.203 188 R C 2.126 178.448 176.300 0.037 0.000 1.012 188 R CA 0.203 56.306 56.100 0.006 0.000 1.015 188 R CB 0.089 30.340 30.300 -0.081 0.000 0.938 188 R HN 0.309 nan 8.270 nan 0.000 0.472 189 L N -1.114 120.141 121.223 0.053 0.000 2.749 189 L HA 0.299 4.639 4.340 0.000 0.000 0.242 189 L C 0.494 177.325 176.870 -0.064 0.000 1.103 189 L CA 0.271 55.134 54.840 0.039 0.000 0.906 189 L CB 0.409 42.543 42.059 0.124 0.000 1.228 189 L HN 0.284 nan 8.230 nan 0.000 0.517 190 G N 0.784 109.544 108.800 -0.066 0.000 2.730 190 G HA2 -0.292 3.668 3.960 0.000 0.000 0.686 190 G HA3 -0.292 3.668 3.960 0.000 0.000 0.686 190 G C -0.044 174.779 174.900 -0.129 0.000 1.343 190 G CA 0.007 45.044 45.100 -0.104 0.000 0.826 190 G HN 0.214 nan 8.290 nan 0.000 0.582 191 D N -0.548 119.774 120.400 -0.129 0.000 2.104 191 D HA -0.128 4.512 4.640 0.000 0.000 0.194 191 D C 2.326 178.517 176.300 -0.181 0.000 0.994 191 D CA 2.356 56.274 54.000 -0.138 0.000 0.830 191 D CB -0.003 40.735 40.800 -0.105 0.000 0.959 191 D HN 0.612 nan 8.370 nan 0.000 0.452 192 Q N -0.534 119.152 119.800 -0.189 0.000 2.046 192 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 192 Q C 2.279 178.110 176.000 -0.281 0.000 0.975 192 Q CA 1.093 56.768 55.803 -0.213 0.000 0.836 192 Q CB 0.108 28.731 28.738 -0.191 0.000 0.896 192 Q HN 0.176 nan 8.270 nan 0.000 0.428 193 R N -0.386 119.895 120.500 -0.366 0.000 2.115 193 R HA 0.009 4.349 4.340 0.000 0.000 0.226 193 R C 2.265 178.441 176.300 -0.208 0.000 1.100 193 R CA 0.890 56.697 56.100 -0.488 0.000 0.980 193 R CB -0.230 29.500 30.300 -0.950 0.000 0.875 193 R HN 0.256 nan 8.270 nan 0.000 0.445 194 A N 1.692 124.427 122.820 -0.143 0.000 1.877 194 A HA -0.202 4.118 4.320 0.000 0.000 0.216 194 A C 1.863 179.287 177.584 -0.267 0.000 1.186 194 A CA 1.438 53.429 52.037 -0.078 0.000 0.620 194 A CB -0.266 18.727 19.000 -0.011 0.000 0.822 194 A HN 0.182 nan 8.150 nan 0.000 0.443 195 K N -0.964 119.191 120.400 -0.409 0.000 2.097 195 K HA -0.173 4.147 4.320 0.000 0.000 0.206 195 K C 2.278 178.488 176.600 -0.650 0.000 1.049 195 K CA 1.466 57.239 56.287 -0.856 0.000 0.933 195 K CB -0.136 31.738 32.500 -1.043 0.000 0.717 195 K HN 0.330 nan 8.250 nan 0.000 0.442 196 R N 1.524 121.840 120.500 -0.307 0.000 2.105 196 R HA -0.081 4.259 4.340 0.000 0.000 0.239 196 R C 1.759 178.031 176.300 -0.047 0.000 1.135 196 R CA 1.459 57.500 56.100 -0.098 0.000 0.967 196 R CB -0.407 29.900 30.300 0.011 0.000 0.861 196 R HN 0.179 nan 8.270 nan 0.000 0.442 197 L N -0.671 120.491 121.223 -0.102 0.000 2.162 197 L HA 0.043 4.383 4.340 0.000 0.000 0.205 197 L C 2.074 178.827 176.870 -0.194 0.000 1.086 197 L CA 0.656 55.411 54.840 -0.141 0.000 0.778 197 L CB -0.272 41.639 42.059 -0.246 0.000 0.928 197 L HN 0.158 nan 8.230 nan 0.000 0.446 198 L N -1.336 119.732 121.223 -0.258 0.000 2.418 198 L HA -0.037 4.303 4.340 0.000 0.000 0.218 198 L C 1.910 178.845 176.870 0.109 0.000 1.125 198 L CA 0.370 55.113 54.840 -0.162 0.000 0.835 198 L CB -0.198 41.731 42.059 -0.216 0.000 0.953 198 L HN 0.188 nan 8.230 nan 0.000 0.454 199 F N 0.044 119.954 119.950 -0.066 0.000 2.797 199 F HA 0.012 4.539 4.527 0.000 0.000 0.302 199 F C 2.184 177.966 175.800 -0.030 0.000 1.130 199 F CA 0.807 58.782 58.000 -0.042 0.000 1.387 199 F CB -0.851 38.129 39.000 -0.032 0.000 1.107 199 F HN 0.166 nan 8.300 nan 0.000 0.577 200 T N -5.870 108.768 114.554 0.141 0.000 2.992 200 T HA 0.355 4.705 4.350 0.000 0.000 0.255 200 T C 1.698 176.423 174.700 0.042 0.000 0.938 200 T CA 0.576 62.723 62.100 0.078 0.000 0.895 200 T CB 0.319 69.227 68.868 0.066 0.000 1.221 200 T HN 0.204 nan 8.240 nan 0.000 0.512 201 G N 2.025 110.841 108.800 0.027 0.000 2.166 201 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 201 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 201 G C -0.360 174.540 174.900 -0.000 0.000 0.986 201 G CA 0.249 45.359 45.100 0.017 0.000 0.683 201 G HN 0.620 nan 8.290 nan 0.000 0.527 202 D N -0.235 120.163 120.400 -0.003 0.000 2.362 202 D HA 0.486 5.126 4.640 0.000 0.000 0.242 202 D C 0.773 177.063 176.300 -0.015 0.000 1.132 202 D CA 0.064 54.063 54.000 -0.001 0.000 0.907 202 D CB 1.024 41.832 40.800 0.013 0.000 1.195 202 D HN 0.227 nan 8.370 nan 0.000 0.429 203 C N 1.315 120.612 119.300 -0.004 0.000 2.397 203 C HA 0.657 5.117 4.460 0.000 0.000 0.343 203 C C 0.512 175.486 174.990 -0.027 0.000 1.188 203 C CA -0.799 58.221 59.018 0.003 0.000 1.992 203 C CB 0.227 27.983 27.740 0.027 0.000 2.358 203 C HN 0.469 nan 8.230 nan 0.000 0.518 204 I N 0.225 120.771 120.570 -0.040 0.000 2.707 204 I HA 0.687 4.857 4.170 0.000 0.000 0.309 204 I C 0.485 176.550 176.117 -0.086 0.000 1.001 204 I CA -0.149 61.073 61.300 -0.131 0.000 1.129 204 I CB 1.454 39.289 38.000 -0.274 0.000 1.308 204 I HN 0.700 nan 8.210 nan 0.000 0.466 205 T N 0.732 115.213 114.554 -0.122 0.000 2.828 205 T HA 0.282 4.632 4.350 0.000 0.000 0.290 205 T C 1.285 175.938 174.700 -0.079 0.000 1.019 205 T CA -0.097 61.956 62.100 -0.079 0.000 1.031 205 T CB 1.191 70.011 68.868 -0.081 0.000 1.001 205 T HN 0.887 nan 8.240 nan 0.000 0.531 206 G N 0.210 108.982 108.800 -0.047 0.000 2.442 206 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 206 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 206 G C 1.740 176.605 174.900 -0.058 0.000 1.141 206 G CA 0.770 45.844 45.100 -0.042 0.000 0.763 206 G HN 1.089 nan 8.290 nan 0.000 0.554 207 A N 0.473 123.252 122.820 -0.067 0.000 1.877 207 A HA -0.102 4.218 4.320 0.000 0.000 0.216 207 A C 2.339 179.856 177.584 -0.110 0.000 1.186 207 A CA 1.929 53.924 52.037 -0.070 0.000 0.620 207 A CB -0.458 18.505 19.000 -0.063 0.000 0.822 207 A HN 0.454 nan 8.150 nan 0.000 0.443 208 Q N -0.712 118.975 119.800 -0.188 0.000 2.124 208 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 208 Q C 2.387 178.187 176.000 -0.332 0.000 0.977 208 Q CA 1.227 56.808 55.803 -0.371 0.000 0.850 208 Q CB -0.385 28.018 28.738 -0.559 0.000 0.901 208 Q HN 0.694 nan 8.270 nan 0.000 0.429 209 A N 1.150 123.871 122.820 -0.165 0.000 1.933 209 A HA -0.127 4.193 4.320 0.000 0.000 0.218 209 A C 2.291 179.900 177.584 0.041 0.000 1.175 209 A CA 1.572 53.597 52.037 -0.020 0.000 0.628 209 A CB -0.704 18.301 19.000 0.007 0.000 0.814 209 A HN 0.397 nan 8.150 nan 0.000 0.444 210 A N -0.499 122.323 122.820 0.003 0.000 1.898 210 A HA -0.170 4.150 4.320 0.000 0.000 0.216 210 A C 2.029 179.654 177.584 0.067 0.000 1.181 210 A CA 1.690 53.743 52.037 0.028 0.000 0.620 210 A CB -0.560 18.442 19.000 0.003 0.000 0.819 210 A HN 0.639 nan 8.150 nan 0.000 0.442 211 E N -1.304 118.928 120.200 0.053 0.000 2.097 211 E HA -0.236 4.114 4.350 0.000 0.000 0.196 211 E C 1.300 178.092 176.600 0.320 0.000 1.000 211 E CA 1.483 57.960 56.400 0.128 0.000 0.804 211 E CB -0.168 29.563 29.700 0.052 0.000 0.740 211 E HN 0.797 nan 8.360 nan 0.000 0.454 212 W N -0.236 121.076 121.300 0.019 0.000 3.256 212 W HA 0.283 4.943 4.660 0.000 0.000 0.269 212 W C 1.346 177.877 176.519 0.020 0.000 1.310 212 W CA 0.783 58.142 57.345 0.023 0.000 1.673 212 W CB -0.007 29.475 29.460 0.037 0.000 1.115 212 W HN 0.331 nan 8.180 nan 0.000 0.686 213 G N 0.510 109.438 108.800 0.213 0.000 2.148 213 G HA2 -0.357 3.603 3.960 0.000 0.000 0.254 213 G HA3 -0.357 3.603 3.960 0.000 0.000 0.254 213 G C 0.919 175.878 174.900 0.098 0.000 0.981 213 G CA 0.433 45.603 45.100 0.117 0.000 0.670 213 G HN 0.311 nan 8.290 nan 0.000 0.528 214 L N 0.412 121.717 121.223 0.137 0.000 2.109 214 L HA 0.679 5.019 4.340 0.000 0.000 0.207 214 L C 1.735 178.620 176.870 0.024 0.000 1.086 214 L CA 2.473 57.365 54.840 0.087 0.000 0.760 214 L CB -0.248 41.902 42.059 0.152 0.000 0.910 214 L HN 0.860 nan 8.230 nan 0.000 0.437 215 A N -1.892 120.944 122.820 0.028 0.000 2.340 215 A HA 0.515 4.836 4.320 0.000 0.000 0.331 215 A C 0.943 178.529 177.584 0.002 0.000 1.140 215 A CA -0.029 52.005 52.037 -0.006 0.000 0.801 215 A CB 1.065 20.055 19.000 -0.017 0.000 1.234 215 A HN 0.210 nan 8.150 nan 0.000 0.469 216 V N -0.924 118.983 119.914 -0.012 0.000 2.591 216 V HA 0.139 4.259 4.120 0.000 0.000 0.249 216 V C 0.470 176.561 176.094 -0.005 0.000 1.053 216 V CA 1.823 64.119 62.300 -0.006 0.000 1.068 216 V CB -1.338 30.477 31.823 -0.013 0.000 0.689 216 V HN 0.975 nan 8.190 nan 0.000 0.462 217 E N -0.157 120.035 120.200 -0.013 0.000 2.407 217 E HA 0.717 5.067 4.350 0.000 0.000 0.279 217 E C -1.105 175.484 176.600 -0.019 0.000 1.012 217 E CA -0.535 55.857 56.400 -0.013 0.000 0.800 217 E CB 1.871 31.563 29.700 -0.014 0.000 1.276 217 E HN 0.276 nan 8.360 nan 0.000 0.452 218 A N 2.675 125.484 122.820 -0.018 0.000 3.030 218 A HA 0.486 4.806 4.320 0.000 0.000 0.335 218 A C -2.622 174.951 177.584 -0.019 0.000 1.089 218 A CA -1.366 50.657 52.037 -0.022 0.000 0.807 218 A CB 0.214 19.198 19.000 -0.025 0.000 1.099 218 A HN 0.424 nan 8.150 nan 0.000 0.474 219 P HA 0.067 nan 4.420 nan 0.000 0.272 219 P C -0.027 177.264 177.300 -0.015 0.000 1.223 219 P CA -0.204 62.885 63.100 -0.017 0.000 0.784 219 P CB 0.568 32.256 31.700 -0.020 0.000 0.923 220 D N 2.706 123.098 120.400 -0.013 0.000 2.515 220 D HA -0.077 4.563 4.640 0.000 0.000 0.232 220 D C -1.096 175.199 176.300 -0.009 0.000 1.157 220 D CA -0.867 53.126 54.000 -0.011 0.000 0.871 220 D CB 0.577 41.371 40.800 -0.010 0.000 1.200 220 D HN 0.186 nan 8.370 nan 0.000 0.466 221 P HA -0.140 nan 4.420 nan 0.000 0.219 221 P C 0.856 178.151 177.300 -0.009 0.000 1.146 221 P CA 1.190 64.290 63.100 0.002 0.000 0.808 221 P CB 0.001 31.708 31.700 0.013 0.000 0.779 222 A N -0.008 122.806 122.820 -0.011 0.000 2.067 222 A HA -0.122 4.198 4.320 0.000 0.000 0.219 222 A C 1.660 179.231 177.584 -0.021 0.000 1.158 222 A CA 1.509 53.537 52.037 -0.016 0.000 0.661 222 A CB -0.733 18.260 19.000 -0.013 0.000 0.801 222 A HN 0.091 nan 8.150 nan 0.000 0.452 223 D N -1.135 119.253 120.400 -0.020 0.000 2.398 223 D HA 0.086 4.726 4.640 0.000 0.000 0.210 223 D C 1.506 177.789 176.300 -0.027 0.000 1.094 223 D CA -0.117 53.870 54.000 -0.023 0.000 0.839 223 D CB 0.283 41.071 40.800 -0.019 0.000 0.963 223 D HN 0.327 nan 8.370 nan 0.000 0.506 224 L N 1.516 122.722 121.223 -0.028 0.000 1.989 224 L HA -0.171 4.169 4.340 0.000 0.000 0.211 224 L C 1.408 178.252 176.870 -0.043 0.000 1.071 224 L CA 1.999 56.820 54.840 -0.032 0.000 0.749 224 L CB -0.341 41.704 42.059 -0.025 0.000 0.890 224 L HN -0.198 nan 8.230 nan 0.000 0.431 225 D N -0.189 120.179 120.400 -0.053 0.000 2.117 225 D HA -0.161 4.479 4.640 0.000 0.000 0.197 225 D C 2.189 178.459 176.300 -0.050 0.000 0.987 225 D CA 1.600 55.563 54.000 -0.061 0.000 0.829 225 D CB -0.305 40.452 40.800 -0.071 0.000 0.961 225 D HN 0.515 nan 8.370 nan 0.000 0.460 226 A N 1.178 123.973 122.820 -0.042 0.000 1.877 226 A HA -0.169 4.151 4.320 0.000 0.000 0.216 226 A C 2.152 179.715 177.584 -0.034 0.000 1.186 226 A CA 1.186 53.202 52.037 -0.036 0.000 0.620 226 A CB -0.251 18.730 19.000 -0.031 0.000 0.822 226 A HN 0.024 nan 8.150 nan 0.000 0.443 227 R N -0.493 119.987 120.500 -0.032 0.000 2.115 227 R HA -0.056 4.284 4.340 0.000 0.000 0.230 227 R C 2.124 178.404 176.300 -0.034 0.000 1.111 227 R CA 1.694 57.776 56.100 -0.030 0.000 0.976 227 R CB -1.418 28.866 30.300 -0.027 0.000 0.870 227 R HN 0.580 nan 8.270 nan 0.000 0.445 228 T N 1.416 115.946 114.554 -0.040 0.000 2.737 228 T HA -0.072 4.278 4.350 0.000 0.000 0.265 228 T C 1.574 176.248 174.700 -0.044 0.000 1.038 228 T CA 0.954 63.028 62.100 -0.044 0.000 1.144 228 T CB 0.005 68.842 68.868 -0.052 0.000 0.866 228 T HN 0.173 nan 8.240 nan 0.000 0.434 229 E N 1.158 121.331 120.200 -0.045 0.000 2.085 229 E HA -0.128 4.222 4.350 0.000 0.000 0.194 229 E C 2.270 178.846 176.600 -0.040 0.000 0.994 229 E CA 0.927 57.300 56.400 -0.045 0.000 0.801 229 E CB -0.301 29.372 29.700 -0.046 0.000 0.743 229 E HN 0.432 nan 8.360 nan 0.000 0.453 230 R N 0.543 121.022 120.500 -0.035 0.000 2.073 230 R HA -0.154 4.186 4.340 0.000 0.000 0.234 230 R C 2.473 178.756 176.300 -0.028 0.000 1.134 230 R CA 1.209 57.291 56.100 -0.030 0.000 0.952 230 R CB -0.366 29.919 30.300 -0.026 0.000 0.850 230 R HN 0.136 nan 8.270 nan 0.000 0.433 231 L N 1.022 122.228 121.223 -0.028 0.000 1.989 231 L HA -0.150 4.190 4.340 0.000 0.000 0.211 231 L C 2.393 179.248 176.870 -0.025 0.000 1.071 231 L CA 2.035 56.860 54.840 -0.025 0.000 0.749 231 L CB -0.618 41.425 42.059 -0.027 0.000 0.890 231 L HN 0.239 nan 8.230 nan 0.000 0.431 232 V N -2.881 117.014 119.914 -0.031 0.000 2.490 232 V HA -0.210 3.910 4.120 0.000 0.000 0.250 232 V C 2.184 178.259 176.094 -0.032 0.000 1.061 232 V CA 1.848 64.130 62.300 -0.030 0.000 1.064 232 V CB -1.044 30.757 31.823 -0.037 0.000 0.670 232 V HN 0.602 nan 8.190 nan 0.000 0.461 233 E N 0.506 120.683 120.200 -0.038 0.000 2.106 233 E HA -0.158 4.192 4.350 0.000 0.000 0.192 233 E C 2.453 179.031 176.600 -0.036 0.000 0.984 233 E CA 1.392 57.766 56.400 -0.044 0.000 0.806 233 E CB -0.187 29.486 29.700 -0.044 0.000 0.750 233 E HN 0.622 nan 8.360 nan 0.000 0.458 234 R N 0.425 120.910 120.500 -0.025 0.000 2.075 234 R HA -0.067 4.273 4.340 0.000 0.000 0.232 234 R C 2.412 178.708 176.300 -0.006 0.000 1.126 234 R CA 0.993 57.083 56.100 -0.016 0.000 0.963 234 R CB -0.268 30.024 30.300 -0.013 0.000 0.858 234 R HN 0.196 nan 8.270 nan 0.000 0.435 235 I N 0.675 121.243 120.570 -0.003 0.000 2.179 235 I HA -0.235 3.935 4.170 0.000 0.000 0.242 235 I C 2.528 178.666 176.117 0.034 0.000 1.088 235 I CA 1.263 62.572 61.300 0.016 0.000 1.357 235 I CB -0.415 37.593 38.000 0.014 0.000 1.051 235 I HN 0.174 nan 8.210 nan 0.000 0.409 236 A N 0.684 123.506 122.820 0.003 0.000 2.067 236 A HA -0.027 4.293 4.320 0.000 0.000 0.219 236 A C 2.414 179.936 177.584 -0.105 0.000 1.158 236 A CA 1.432 53.444 52.037 -0.041 0.000 0.661 236 A CB -0.606 18.333 19.000 -0.102 0.000 0.801 236 A HN 0.436 nan 8.150 nan 0.000 0.452 237 A N -1.028 121.762 122.820 -0.049 0.000 2.168 237 A HA 0.201 4.521 4.320 0.000 0.000 0.215 237 A C 1.133 178.731 177.584 0.022 0.000 1.152 237 A CA 0.513 52.526 52.037 -0.039 0.000 0.716 237 A CB -0.351 18.634 19.000 -0.026 0.000 0.794 237 A HN 0.451 nan 8.150 nan 0.000 0.465 238 M N -0.099 119.549 119.600 0.081 0.000 2.288 238 M HA 0.318 4.798 4.480 0.000 0.000 0.334 238 M C -2.695 173.723 176.300 0.197 0.000 1.150 238 M CA -2.583 52.779 55.300 0.104 0.000 1.118 238 M CB -0.116 32.530 32.600 0.078 0.000 1.501 238 M HN -0.183 nan 8.290 nan 0.000 0.462 239 P HA 0.067 nan 4.420 nan 0.000 0.268 239 P C 0.992 178.266 177.300 -0.044 0.000 1.205 239 P CA -0.225 62.919 63.100 0.074 0.000 0.771 239 P CB 0.544 32.264 31.700 0.032 0.000 0.858 240 V N 3.444 123.198 119.914 -0.265 0.000 2.324 240 V HA -0.315 3.805 4.120 0.000 0.000 0.250 240 V C 2.133 178.152 176.094 -0.125 0.000 1.060 240 V CA 2.522 64.641 62.300 -0.301 0.000 1.042 240 V CB -1.377 30.199 31.823 -0.411 0.000 0.650 240 V HN 0.714 nan 8.190 nan 0.000 0.450 241 N N -0.304 118.345 118.700 -0.085 0.000 2.120 241 N HA -0.262 4.478 4.740 0.000 0.000 0.188 241 N C 1.760 177.254 175.510 -0.026 0.000 1.024 241 N CA 1.282 54.305 53.050 -0.045 0.000 0.852 241 N CB -0.309 38.159 38.487 -0.031 0.000 1.003 241 N HN 0.435 nan 8.380 nan 0.000 0.424 242 Q N 1.069 120.858 119.800 -0.019 0.000 2.050 242 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 242 Q C 2.498 178.495 176.000 -0.005 0.000 0.980 242 Q CA 0.911 56.711 55.803 -0.005 0.000 0.840 242 Q CB -0.403 28.338 28.738 0.005 0.000 0.898 242 Q HN 0.522 nan 8.270 nan 0.000 0.424 243 L N 0.072 121.289 121.223 -0.009 0.000 2.017 243 L HA -0.182 4.159 4.340 0.000 0.000 0.208 243 L C 2.456 179.322 176.870 -0.006 0.000 1.073 243 L CA 0.952 55.789 54.840 -0.003 0.000 0.745 243 L CB -0.463 41.594 42.059 -0.004 0.000 0.894 243 L HN 0.171 nan 8.230 nan 0.000 0.432 244 I N -0.788 119.772 120.570 -0.017 0.000 2.226 244 I HA -0.329 3.841 4.170 0.000 0.000 0.245 244 I C 2.636 178.752 176.117 -0.002 0.000 1.100 244 I CA 1.428 62.722 61.300 -0.010 0.000 1.374 244 I CB -0.199 37.791 38.000 -0.017 0.000 1.057 244 I HN 0.278 nan 8.210 nan 0.000 0.413 245 M N 0.224 119.822 119.600 -0.004 0.000 2.117 245 M HA -0.201 4.279 4.480 0.000 0.000 0.262 245 M C 2.597 178.899 176.300 0.004 0.000 1.065 245 M CA 2.002 57.303 55.300 0.001 0.000 1.114 245 M CB -0.510 32.089 32.600 -0.001 0.000 1.361 245 M HN 0.325 nan 8.290 nan 0.000 0.408 246 A N 0.396 123.218 122.820 0.003 0.000 1.908 246 A HA -0.229 4.091 4.320 0.000 0.000 0.218 246 A C 2.133 179.720 177.584 0.006 0.000 1.181 246 A CA 2.123 54.163 52.037 0.005 0.000 0.627 246 A CB -0.662 18.341 19.000 0.005 0.000 0.818 246 A HN 0.469 nan 8.150 nan 0.000 0.445 247 K N -0.328 120.076 120.400 0.006 0.000 2.057 247 K HA -0.023 4.297 4.320 0.000 0.000 0.206 247 K C 1.895 178.503 176.600 0.013 0.000 1.050 247 K CA 1.187 57.479 56.287 0.008 0.000 0.935 247 K CB -0.313 32.193 32.500 0.010 0.000 0.715 247 K HN 0.468 nan 8.250 nan 0.000 0.439 248 L N 0.555 121.786 121.223 0.014 0.000 2.042 248 L HA -0.200 4.140 4.340 0.000 0.000 0.210 248 L C 2.663 179.542 176.870 0.015 0.000 1.076 248 L CA 1.364 56.215 54.840 0.018 0.000 0.749 248 L CB -0.657 41.411 42.059 0.015 0.000 0.893 248 L HN 0.312 nan 8.230 nan 0.000 0.432 249 A N -0.728 122.099 122.820 0.011 0.000 1.858 249 A HA -0.232 4.088 4.320 0.000 0.000 0.216 249 A C 2.404 179.993 177.584 0.009 0.000 1.190 249 A CA 1.938 53.980 52.037 0.009 0.000 0.617 249 A CB -1.202 17.802 19.000 0.007 0.000 0.827 249 A HN 0.538 nan 8.150 nan 0.000 0.443 250 C N -0.402 118.903 119.300 0.008 0.000 2.425 250 C HA -0.063 4.397 4.460 0.000 0.000 0.277 250 C C 2.550 177.543 174.990 0.006 0.000 1.280 250 C CA 1.150 60.172 59.018 0.006 0.000 1.744 250 C CB -1.525 26.217 27.740 0.003 0.000 1.989 250 C HN 0.633 nan 8.230 nan 0.000 0.491 251 N N 0.871 119.577 118.700 0.009 0.000 2.381 251 N HA -0.102 4.638 4.740 0.000 0.000 0.182 251 N C 1.896 177.417 175.510 0.018 0.000 1.025 251 N CA 1.826 54.883 53.050 0.012 0.000 0.888 251 N CB -0.631 37.870 38.487 0.025 0.000 0.965 251 N HN 0.753 nan 8.380 nan 0.000 0.438 252 T N -1.659 112.906 114.554 0.018 0.000 2.684 252 T HA -0.097 4.253 4.350 0.000 0.000 0.267 252 T C 2.003 176.712 174.700 0.014 0.000 1.036 252 T CA 1.461 63.571 62.100 0.018 0.000 1.148 252 T CB -0.565 68.312 68.868 0.015 0.000 0.863 252 T HN 0.129 nan 8.240 nan 0.000 0.436 253 A N 1.708 124.535 122.820 0.012 0.000 1.877 253 A HA 0.102 4.422 4.320 0.000 0.000 0.216 253 A C 2.393 179.984 177.584 0.012 0.000 1.186 253 A CA 1.754 53.799 52.037 0.013 0.000 0.620 253 A CB -1.054 17.953 19.000 0.012 0.000 0.822 253 A HN 0.506 nan 8.150 nan 0.000 0.443 254 L N -0.078 121.147 121.223 0.003 0.000 1.989 254 L HA -0.135 4.205 4.340 0.000 0.000 0.211 254 L C 2.285 179.134 176.870 -0.036 0.000 1.071 254 L CA 1.926 56.758 54.840 -0.014 0.000 0.749 254 L CB -0.537 41.504 42.059 -0.029 0.000 0.890 254 L HN 0.413 nan 8.230 nan 0.000 0.431 255 L N -0.557 120.656 121.223 -0.017 0.000 2.201 255 L HA -0.142 4.198 4.340 0.000 0.000 0.212 255 L C 2.065 178.931 176.870 -0.007 0.000 1.105 255 L CA 1.128 55.961 54.840 -0.013 0.000 0.775 255 L CB -0.736 41.347 42.059 0.040 0.000 0.913 255 L HN 0.397 nan 8.230 nan 0.000 0.440 256 N N 0.243 118.947 118.700 0.008 0.000 2.520 256 N HA -0.168 4.572 4.740 0.000 0.000 0.185 256 N C 1.701 177.229 175.510 0.031 0.000 1.068 256 N CA 0.696 53.756 53.050 0.018 0.000 0.911 256 N CB 0.083 38.582 38.487 0.019 0.000 0.961 256 N HN 0.359 nan 8.380 nan 0.000 0.446 257 Q N -1.027 118.795 119.800 0.038 0.000 2.488 257 Q HA 0.114 4.454 4.340 0.000 0.000 0.211 257 Q C 0.559 176.651 176.000 0.154 0.000 0.967 257 Q CA 0.614 56.482 55.803 0.109 0.000 0.926 257 Q CB 0.240 29.100 28.738 0.202 0.000 0.992 257 Q HN 0.428 nan 8.270 nan 0.000 0.506 258 G N 0.205 109.040 108.800 0.059 0.000 2.164 258 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 258 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 258 G C 0.600 175.513 174.900 0.022 0.000 1.031 258 G CA 0.092 45.233 45.100 0.067 0.000 0.730 258 G HN 0.226 nan 8.290 nan 0.000 0.501 259 V N 0.140 119.942 119.914 -0.187 0.000 2.392 259 V HA -0.136 3.984 4.120 0.000 0.000 0.249 259 V C 3.210 179.274 176.094 -0.049 0.000 1.059 259 V CA 3.189 65.284 62.300 -0.341 0.000 1.051 259 V CB -0.907 30.689 31.823 -0.379 0.000 0.658 259 V HN 1.038 nan 8.190 nan 0.000 0.455 260 A N -0.451 122.372 122.820 0.006 0.000 1.902 260 A HA -0.224 4.096 4.320 0.000 0.000 0.217 260 A C 2.407 180.023 177.584 0.054 0.000 1.181 260 A CA 2.515 54.583 52.037 0.051 0.000 0.623 260 A CB -0.926 18.098 19.000 0.040 0.000 0.818 260 A HN 0.497 nan 8.150 nan 0.000 0.443 261 T N -0.038 114.543 114.554 0.045 0.000 2.777 261 T HA -0.087 4.263 4.350 0.000 0.000 0.266 261 T C 2.265 176.996 174.700 0.052 0.000 1.040 261 T CA 1.577 63.700 62.100 0.038 0.000 1.141 261 T CB -0.294 68.595 68.868 0.034 0.000 0.868 261 T HN 0.487 nan 8.240 nan 0.000 0.444 262 S N 1.228 116.993 115.700 0.109 0.000 2.370 262 S HA -0.191 4.279 4.470 0.000 0.000 0.226 262 S C 2.136 176.798 174.600 0.103 0.000 1.033 262 S CA 1.320 59.607 58.200 0.144 0.000 1.011 262 S CB -0.332 63.061 63.200 0.323 0.000 0.852 262 S HN 0.528 nan 8.310 nan 0.000 0.457 263 Q N 0.188 120.051 119.800 0.104 0.000 2.083 263 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 263 Q C 2.275 178.336 176.000 0.103 0.000 0.969 263 Q CA 1.034 56.907 55.803 0.117 0.000 0.838 263 Q CB -0.175 28.650 28.738 0.145 0.000 0.900 263 Q HN 0.408 nan 8.270 nan 0.000 0.436 264 M N 0.567 120.221 119.600 0.091 0.000 2.065 264 M HA -0.150 4.330 4.480 0.000 0.000 0.259 264 M C 2.187 178.485 176.300 -0.003 0.000 1.069 264 M CA 2.026 57.392 55.300 0.110 0.000 1.110 264 M CB -0.665 31.969 32.600 0.056 0.000 1.328 264 M HN 0.303 nan 8.290 nan 0.000 0.405 265 V N -1.699 118.140 119.914 -0.125 0.000 2.427 265 V HA -0.140 3.980 4.120 0.000 0.000 0.248 265 V C 2.148 177.916 176.094 -0.542 0.000 1.051 265 V CA 2.254 64.314 62.300 -0.401 0.000 1.048 265 V CB -1.275 30.286 31.823 -0.436 0.000 0.666 265 V HN 0.472 nan 8.190 nan 0.000 0.456 266 S N 0.589 116.175 115.700 -0.190 0.000 2.382 266 S HA -0.152 4.318 4.470 0.000 0.000 0.228 266 S C 1.982 176.613 174.600 0.051 0.000 1.027 266 S CA 1.948 60.145 58.200 -0.005 0.000 0.991 266 S CB -0.642 62.620 63.200 0.103 0.000 0.823 266 S HN 0.787 nan 8.310 nan 0.000 0.469 267 T N 2.083 116.674 114.554 0.063 0.000 2.788 267 T HA -0.043 4.307 4.350 0.000 0.000 0.268 267 T C 1.939 176.722 174.700 0.138 0.000 1.044 267 T CA 1.060 63.224 62.100 0.106 0.000 1.139 267 T CB -0.373 68.564 68.868 0.115 0.000 0.867 267 T HN 0.185 nan 8.240 nan 0.000 0.454 268 V N 1.134 121.109 119.914 0.102 0.000 2.295 268 V HA -0.138 3.982 4.120 0.000 0.000 0.246 268 V C 2.228 178.443 176.094 0.201 0.000 1.049 268 V CA 1.573 63.931 62.300 0.098 0.000 1.024 268 V CB -0.766 31.011 31.823 -0.076 0.000 0.648 268 V HN 0.369 nan 8.190 nan 0.000 0.447 269 F N 0.791 120.799 119.950 0.097 0.000 2.171 269 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 269 F C 2.298 178.126 175.800 0.048 0.000 1.090 269 F CA 1.532 59.576 58.000 0.074 0.000 1.293 269 F CB -1.148 37.885 39.000 0.055 0.000 1.013 269 F HN 0.308 nan 8.300 nan 0.000 0.486 270 D N -0.268 120.253 120.400 0.201 0.000 2.117 270 D HA -0.114 4.526 4.640 0.000 0.000 0.197 270 D C 2.523 178.814 176.300 -0.014 0.000 0.987 270 D CA 1.516 55.543 54.000 0.046 0.000 0.829 270 D CB -0.567 40.232 40.800 -0.003 0.000 0.961 270 D HN 0.210 nan 8.370 nan 0.000 0.460 271 G N 0.289 109.146 108.800 0.095 0.000 2.418 271 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 271 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 271 G C 1.792 176.790 174.900 0.164 0.000 1.158 271 G CA 0.764 45.956 45.100 0.153 0.000 0.771 271 G HN 0.371 nan 8.290 nan 0.000 0.545 272 I N 1.417 122.157 120.570 0.283 0.000 2.179 272 I HA -0.190 3.980 4.170 0.000 0.000 0.242 272 I C 3.294 179.439 176.117 0.047 0.000 1.088 272 I CA 0.991 62.456 61.300 0.274 0.000 1.357 272 I CB -0.232 37.964 38.000 0.327 0.000 1.051 272 I HN 0.240 nan 8.210 nan 0.000 0.409 273 A N 0.795 123.614 122.820 -0.002 0.000 1.978 273 A HA -0.199 4.121 4.320 0.000 0.000 0.220 273 A C 2.294 179.742 177.584 -0.227 0.000 1.170 273 A CA 1.495 53.477 52.037 -0.092 0.000 0.636 273 A CB -0.574 18.371 19.000 -0.092 0.000 0.810 273 A HN 0.374 nan 8.150 nan 0.000 0.448 274 R N -1.741 118.539 120.500 -0.367 0.000 2.323 274 R HA 0.026 4.366 4.340 0.000 0.000 0.198 274 R C 0.453 176.293 176.300 -0.766 0.000 0.988 274 R CA 0.929 56.685 56.100 -0.573 0.000 1.041 274 R CB -0.100 29.805 30.300 -0.659 0.000 0.926 274 R HN 0.728 nan 8.270 nan 0.000 0.476 275 H N -1.563 117.113 119.070 -0.656 0.000 3.233 275 H HA 0.084 4.640 4.556 0.000 0.000 0.263 275 H C 0.277 175.393 175.328 -0.355 0.000 1.168 275 H CA -0.090 55.429 56.048 -0.881 0.000 1.159 275 H CB 0.800 29.489 29.762 -1.788 0.000 1.593 275 H HN 0.054 nan 8.280 nan 0.000 0.580 276 T N -1.725 112.778 114.554 -0.084 0.000 2.788 276 T HA 0.068 4.418 4.350 0.000 0.000 0.287 276 T C -1.448 173.343 174.700 0.152 0.000 1.007 276 T CA -1.650 60.495 62.100 0.075 0.000 1.005 276 T CB 1.248 70.147 68.868 0.052 0.000 1.012 276 T HN -0.154 nan 8.240 nan 0.000 0.530 277 P HA -0.090 nan 4.420 nan 0.000 0.216 277 P C 1.271 178.657 177.300 0.143 0.000 1.150 277 P CA 1.104 64.301 63.100 0.162 0.000 0.843 277 P CB 0.022 31.785 31.700 0.104 0.000 0.787 278 E N -0.723 119.538 120.200 0.102 0.000 2.051 278 E HA -0.101 4.249 4.350 0.000 0.000 0.192 278 E C 2.317 178.999 176.600 0.138 0.000 0.991 278 E CA 1.593 58.053 56.400 0.100 0.000 0.799 278 E CB -1.400 28.339 29.700 0.065 0.000 0.748 278 E HN 0.216 nan 8.360 nan 0.000 0.449 279 G N 0.590 109.450 108.800 0.100 0.000 2.421 279 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 279 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 279 G C 1.308 176.309 174.900 0.168 0.000 1.171 279 G CA 0.925 46.113 45.100 0.147 0.000 0.775 279 G HN 0.277 nan 8.290 nan 0.000 0.543 280 H N 0.731 119.874 119.070 0.123 0.000 2.387 280 H HA 0.011 4.567 4.556 0.000 0.000 0.299 280 H C 2.903 178.279 175.328 0.080 0.000 1.090 280 H CA 1.210 57.308 56.048 0.082 0.000 1.332 280 H CB -0.252 29.527 29.762 0.029 0.000 1.386 280 H HN 0.403 nan 8.280 nan 0.000 0.516 281 A N 0.733 123.677 122.820 0.206 0.000 1.930 281 A HA -0.142 4.178 4.320 0.000 0.000 0.217 281 A C 2.269 179.922 177.584 0.114 0.000 1.175 281 A CA 0.904 53.020 52.037 0.131 0.000 0.627 281 A CB -0.892 18.176 19.000 0.113 0.000 0.815 281 A HN 0.342 nan 8.150 nan 0.000 0.443 282 F N 0.680 120.630 119.950 0.000 0.000 2.134 282 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 282 F C 2.159 177.862 175.800 -0.161 0.000 1.097 282 F CA 1.962 59.915 58.000 -0.078 0.000 1.264 282 F CB -0.231 38.721 39.000 -0.080 0.000 1.001 282 F HN 0.024 nan 8.300 nan 0.000 0.479 283 V N 0.535 120.399 119.914 -0.085 0.000 2.427 283 V HA -0.279 3.841 4.120 0.000 0.000 0.248 283 V C 2.744 178.723 176.094 -0.192 0.000 1.051 283 V CA 1.664 63.833 62.300 -0.218 0.000 1.048 283 V CB -1.488 30.329 31.823 -0.010 0.000 0.666 283 V HN 0.494 nan 8.190 nan 0.000 0.456 284 A N -0.196 122.573 122.820 -0.084 0.000 1.902 284 A HA -0.237 4.083 4.320 0.000 0.000 0.217 284 A C 2.407 179.909 177.584 -0.136 0.000 1.181 284 A CA 2.568 54.557 52.037 -0.079 0.000 0.623 284 A CB -0.985 18.003 19.000 -0.020 0.000 0.818 284 A HN 0.501 nan 8.150 nan 0.000 0.443 285 T N 0.315 114.775 114.554 -0.157 0.000 2.708 285 T HA -0.032 4.318 4.350 0.000 0.000 0.266 285 T C 2.233 176.798 174.700 -0.225 0.000 1.037 285 T CA 1.653 63.671 62.100 -0.138 0.000 1.146 285 T CB -0.485 68.293 68.868 -0.150 0.000 0.865 285 T HN 0.608 nan 8.240 nan 0.000 0.435 286 A N 1.577 124.146 122.820 -0.418 0.000 1.902 286 A HA -0.118 4.202 4.320 0.000 0.000 0.217 286 A C 2.303 179.735 177.584 -0.254 0.000 1.181 286 A CA 1.759 53.553 52.037 -0.405 0.000 0.623 286 A CB -0.602 18.035 19.000 -0.605 0.000 0.818 286 A HN 0.409 nan 8.150 nan 0.000 0.443 287 R N -0.548 119.816 120.500 -0.227 0.000 2.073 287 R HA -0.208 4.132 4.340 0.000 0.000 0.234 287 R C 2.186 178.374 176.300 -0.188 0.000 1.134 287 R CA 1.980 57.978 56.100 -0.170 0.000 0.952 287 R CB -0.210 30.009 30.300 -0.134 0.000 0.850 287 R HN 0.558 nan 8.270 nan 0.000 0.433 288 E N -0.735 119.311 120.200 -0.257 0.000 2.072 288 E HA -0.147 4.204 4.350 0.000 0.000 0.190 288 E C 1.081 177.403 176.600 -0.463 0.000 0.982 288 E CA 1.467 57.617 56.400 -0.417 0.000 0.803 288 E CB 0.173 29.502 29.700 -0.619 0.000 0.755 288 E HN 0.475 nan 8.360 nan 0.000 0.453 289 H N -1.496 117.505 119.070 -0.115 0.000 2.893 289 H HA 0.387 4.943 4.556 0.000 0.000 0.270 289 H C 0.498 175.759 175.328 -0.113 0.000 1.095 289 H CA 0.543 56.528 56.048 -0.104 0.000 1.186 289 H CB 0.946 30.643 29.762 -0.108 0.000 1.562 289 H HN 0.218 nan 8.280 nan 0.000 0.536 290 G N -0.405 108.362 108.800 -0.054 0.000 2.692 290 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 290 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 290 G C 0.738 175.554 174.900 -0.141 0.000 1.243 290 G CA -0.141 44.907 45.100 -0.086 0.000 0.782 290 G HN 0.232 nan 8.290 nan 0.000 0.625 291 F N 0.621 120.474 119.950 -0.161 0.000 2.216 291 F HA 0.314 4.841 4.527 0.000 0.000 0.300 291 F C 3.083 178.805 175.800 -0.131 0.000 1.085 291 F CA 3.526 61.402 58.000 -0.208 0.000 1.326 291 F CB -1.411 37.491 39.000 -0.163 0.000 1.027 291 F HN 1.677 nan 8.300 nan 0.000 0.497 292 R N 0.481 120.938 120.500 -0.072 0.000 2.091 292 R HA -0.145 4.195 4.340 0.000 0.000 0.238 292 R C 2.037 178.316 176.300 -0.036 0.000 1.136 292 R CA 2.073 58.160 56.100 -0.022 0.000 0.959 292 R CB -1.604 28.693 30.300 -0.005 0.000 0.856 292 R HN 0.679 nan 8.270 nan 0.000 0.437 293 E N 0.163 120.319 120.200 -0.073 0.000 2.106 293 E HA 0.054 4.404 4.350 0.000 0.000 0.192 293 E C 2.221 178.737 176.600 -0.139 0.000 0.984 293 E CA 1.519 57.856 56.400 -0.104 0.000 0.806 293 E CB -0.402 29.239 29.700 -0.098 0.000 0.750 293 E HN 0.537 nan 8.360 nan 0.000 0.458 294 A N 0.222 122.927 122.820 -0.191 0.000 1.902 294 A HA -0.135 4.185 4.320 0.000 0.000 0.217 294 A C 2.498 180.067 177.584 -0.024 0.000 1.181 294 A CA 1.692 53.564 52.037 -0.275 0.000 0.623 294 A CB -0.814 17.698 19.000 -0.813 0.000 0.818 294 A HN 0.209 nan 8.150 nan 0.000 0.443 295 V N 0.044 119.969 119.914 0.017 0.000 2.427 295 V HA -0.228 3.892 4.120 0.000 0.000 0.248 295 V C 2.638 178.687 176.094 -0.076 0.000 1.051 295 V CA 2.143 64.505 62.300 0.103 0.000 1.048 295 V CB -0.799 31.096 31.823 0.121 0.000 0.666 295 V HN 0.663 nan 8.190 nan 0.000 0.456 296 R N 0.317 120.664 120.500 -0.254 0.000 2.083 296 R HA -0.171 4.169 4.340 0.000 0.000 0.237 296 R C 2.509 178.594 176.300 -0.358 0.000 1.137 296 R CA 1.720 57.423 56.100 -0.663 0.000 0.951 296 R CB -0.183 29.828 30.300 -0.483 0.000 0.851 296 R HN 0.440 nan 8.270 nan 0.000 0.434 297 R N -0.227 120.166 120.500 -0.179 0.000 2.148 297 R HA -0.103 4.237 4.340 0.000 0.000 0.227 297 R C 2.491 178.763 176.300 -0.046 0.000 1.103 297 R CA 1.240 57.279 56.100 -0.101 0.000 0.983 297 R CB -0.326 29.936 30.300 -0.064 0.000 0.874 297 R HN 0.261 nan 8.270 nan 0.000 0.451 298 R N 0.835 121.335 120.500 -0.000 0.000 2.066 298 R HA -0.124 4.216 4.340 0.000 0.000 0.232 298 R C 0.794 177.090 176.300 -0.007 0.000 1.131 298 R CA 1.885 58.003 56.100 0.030 0.000 0.955 298 R CB 0.129 30.478 30.300 0.082 0.000 0.851 298 R HN 0.116 nan 8.270 nan 0.000 0.432 299 D N -0.536 119.844 120.400 -0.033 0.000 2.324 299 D HA -0.074 4.566 4.640 0.000 0.000 0.212 299 D C 1.516 177.815 176.300 -0.002 0.000 0.984 299 D CA 0.474 54.477 54.000 0.006 0.000 0.885 299 D CB -0.035 40.823 40.800 0.098 0.000 0.996 299 D HN 0.338 nan 8.370 nan 0.000 0.505 300 E N 0.812 120.961 120.200 -0.084 0.000 2.118 300 E HA -0.139 4.211 4.350 0.000 0.000 0.195 300 E C -0.828 175.764 176.600 -0.015 0.000 0.992 300 E CA 0.978 57.353 56.400 -0.042 0.000 0.804 300 E CB -0.336 29.297 29.700 -0.112 0.000 0.741 300 E HN 0.139 nan 8.360 nan 0.000 0.458 301 P HA -0.133 nan 4.420 nan 0.000 0.222 301 P C 0.792 178.093 177.300 0.003 0.000 1.147 301 P CA 1.119 64.213 63.100 -0.010 0.000 0.790 301 P CB 0.099 31.792 31.700 -0.012 0.000 0.780 302 M N -2.676 116.929 119.600 0.009 0.000 2.495 302 M HA 0.331 4.811 4.480 0.000 0.000 0.237 302 M C 1.345 177.658 176.300 0.022 0.000 1.131 302 M CA 0.498 55.808 55.300 0.016 0.000 1.032 302 M CB -1.278 31.333 32.600 0.018 0.000 1.513 302 M HN 0.101 nan 8.290 nan 0.000 0.488 303 G N 2.166 110.982 108.800 0.027 0.000 2.162 303 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 303 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 303 G C -0.014 174.910 174.900 0.039 0.000 0.976 303 G CA 0.674 45.793 45.100 0.031 0.000 0.655 303 G HN 0.594 nan 8.290 nan 0.000 0.533 304 D N -0.964 119.468 120.400 0.053 0.000 2.740 304 D HA 0.271 4.911 4.640 0.000 0.000 0.301 304 D C 0.201 176.549 176.300 0.080 0.000 1.408 304 D CA -0.685 53.343 54.000 0.048 0.000 0.808 304 D CB -0.464 40.353 40.800 0.029 0.000 1.128 304 D HN 0.391 nan 8.370 nan 0.000 0.465 305 H N 0.929 119.992 119.070 -0.012 0.000 2.815 305 H HA 0.471 5.027 4.556 0.000 0.000 0.350 305 H C 1.379 176.694 175.328 -0.022 0.000 1.080 305 H CA 1.982 58.019 56.048 -0.018 0.000 1.433 305 H CB 0.443 30.195 29.762 -0.016 0.000 1.432 305 H HN 0.350 nan 8.280 nan 0.000 0.592 306 G N 2.896 111.429 108.800 -0.446 0.000 2.520 306 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 306 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 306 G C 0.947 175.738 174.900 -0.181 0.000 1.161 306 G CA 1.188 46.032 45.100 -0.426 0.000 0.946 306 G HN 0.932 nan 8.290 nan 0.000 0.565 307 R N 0.501 120.932 120.500 -0.115 0.000 2.310 307 R HA 0.725 5.065 4.340 0.000 0.000 0.202 307 R C 1.731 178.019 176.300 -0.021 0.000 0.933 307 R CA 2.137 58.219 56.100 -0.031 0.000 1.054 307 R CB -1.323 28.979 30.300 0.003 0.000 0.985 307 R HN 2.172 nan 8.270 nan 0.000 0.489 308 R N 0.556 121.036 120.500 -0.034 0.000 2.698 308 R HA 0.641 4.981 4.340 0.000 0.000 0.266 308 R C 0.780 177.078 176.300 -0.003 0.000 1.026 308 R CA 0.198 56.292 56.100 -0.011 0.000 1.102 308 R CB -0.456 29.844 30.300 -0.001 0.000 0.978 308 R HN 1.023 nan 8.270 nan 0.000 0.436 309 A N 0.888 123.706 122.820 -0.003 0.000 2.304 309 A HA 0.484 4.804 4.320 0.000 0.000 0.271 309 A C 1.025 178.607 177.584 -0.003 0.000 1.091 309 A CA 0.213 52.246 52.037 -0.007 0.000 0.812 309 A CB 0.782 19.773 19.000 -0.015 0.000 1.056 309 A HN 0.937 nan 8.150 nan 0.000 0.489 310 S N -0.137 115.558 115.700 -0.008 0.000 2.556 310 S HA 0.147 4.617 4.470 0.000 0.000 0.216 310 S C 0.108 174.706 174.600 -0.004 0.000 0.970 310 S CA 0.629 58.828 58.200 -0.001 0.000 0.912 310 S CB -0.166 63.035 63.200 0.001 0.000 0.790 310 S HN 0.931 nan 8.310 nan 0.000 0.504 311 D N 1.632 122.023 120.400 -0.015 0.000 2.705 311 D HA -0.144 4.496 4.640 0.000 0.000 0.240 311 D C -0.079 176.217 176.300 -0.007 0.000 1.137 311 D CA 0.165 54.157 54.000 -0.013 0.000 0.677 311 D CB -1.759 39.040 40.800 -0.001 0.000 1.049 311 D HN 0.127 nan 8.370 nan 0.000 0.427 312 V N 0.000 119.899 119.914 -0.025 0.000 2.409 312 V HA 0.000 4.120 4.120 0.000 0.000 0.244 312 V CA 0.000 62.300 62.300 0.000 0.000 1.235 312 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 312 V HN 0.000 nan 8.190 nan 0.000 0.556