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 3fz3_1_E DATA FIRST_RESID 27 DATA SEQUENCE SPQNQcQLNQ LQAREPDNRI QAEAGQIETW NFNQGDFQcA GVAASRITIQ DATA SEQUENCE RNGLHLPSYS NAPQLIYIVQ GRGVLGAVFS GcPETFEESQ QXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRQ LDRHQKTRRI REGDVVAIPA GVAYWSYNDG DQELVAVNLF DATA SEQUENCE HVSSDHNQLD QNPRKFYLAG NPENEFNQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX NGNNVFSGFN TQLLAQALNV NEETARNLQG QNDNRNQIIQ DATA SEQUENCE VRGNLDFVQP PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGLEETFcSL DATA SEQUENCE RLKENIGNPE RADIFSPRAG RISTLNSHNL PILRFLRLSA ERGFFYRNGI DATA SEQUENCE YSPHWNVNAH SVVYVIRGNA RVQVVNENGD AILDQEVQQG QLFIVPQNHG DATA SEQUENCE VIQQAGNQGF EYFAFKTEEN AFINTLAGRT SFLRALPDEV LANAYQISRE DATA SEQUENCE QARQLKYNRQ ETIALSS 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.614 174.600 0.023 0.000 1.055 27 S CA 0.000 58.213 58.200 0.021 0.000 1.107 27 S CB 0.000 63.211 63.200 0.018 0.000 0.593 28 P HA -0.170 nan 4.420 nan 0.000 0.217 28 P C 1.649 178.963 177.300 0.023 0.000 1.151 28 P CA 0.943 64.057 63.100 0.024 0.000 0.849 28 P CB 0.183 31.895 31.700 0.020 0.000 0.787 29 Q N -0.799 119.012 119.800 0.019 0.000 2.226 29 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 29 Q C 0.439 176.452 176.000 0.021 0.000 0.975 29 Q CA 1.396 57.209 55.803 0.018 0.000 0.866 29 Q CB -0.393 28.353 28.738 0.014 0.000 0.915 29 Q HN 0.254 nan 8.270 nan 0.000 0.440 30 N N -0.283 118.430 118.700 0.022 0.000 2.351 30 N HA 0.019 4.759 4.740 0.000 0.000 0.254 30 N C 0.524 176.051 175.510 0.029 0.000 1.241 30 N CA -0.038 53.026 53.050 0.024 0.000 0.883 30 N CB 0.605 39.104 38.487 0.019 0.000 1.202 30 N HN 0.273 nan 8.380 nan 0.000 0.512 31 Q N -1.428 118.391 119.800 0.031 0.000 2.472 31 Q HA 0.083 4.423 4.340 0.000 0.000 0.208 31 Q C 0.293 176.311 176.000 0.030 0.000 0.958 31 Q CA 0.842 56.664 55.803 0.032 0.000 0.932 31 Q CB -0.065 28.694 28.738 0.033 0.000 1.007 31 Q HN 0.184 nan 8.270 nan 0.000 0.508 32 c N 1.433 120.056 118.600 0.038 0.000 2.884 32 c HA 0.228 4.798 4.570 0.000 0.000 0.287 32 c C 0.486 174.610 174.090 0.056 0.000 1.310 32 c CA -0.369 55.985 56.329 0.041 0.000 1.725 32 c CB -0.502 42.051 42.510 0.071 0.000 2.060 32 c HN 0.452 nan 8.230 nan 0.000 0.618 33 Q N 1.374 121.202 119.800 0.047 0.000 3.247 33 Q HA 0.251 4.591 4.340 0.000 0.000 0.326 33 Q C -0.606 175.419 176.000 0.042 0.000 1.402 33 Q CA 0.296 56.127 55.803 0.047 0.000 0.994 33 Q CB 0.104 28.861 28.738 0.032 0.000 1.647 33 Q HN 0.658 nan 8.270 nan 0.000 0.523 34 L N 1.405 122.656 121.223 0.048 0.000 2.319 34 L HA 0.069 4.409 4.340 0.000 0.000 0.280 34 L C 1.318 178.209 176.870 0.036 0.000 1.099 34 L CA -0.287 54.572 54.840 0.032 0.000 0.828 34 L CB 0.376 42.442 42.059 0.011 0.000 1.150 34 L HN 0.427 nan 8.230 nan 0.000 0.442 35 N N 1.216 119.931 118.700 0.026 0.000 2.368 35 N HA -0.022 4.719 4.740 0.000 0.000 0.176 35 N C 0.299 175.819 175.510 0.017 0.000 1.021 35 N CA 0.151 53.213 53.050 0.020 0.000 0.888 35 N CB 0.267 38.763 38.487 0.015 0.000 0.995 35 N HN 0.577 nan 8.380 nan 0.000 0.437 36 Q N -0.872 118.938 119.800 0.018 0.000 2.435 36 Q HA 0.617 4.957 4.340 0.000 0.000 0.282 36 Q C -2.322 173.688 176.000 0.017 0.000 1.020 36 Q CA -0.729 55.082 55.803 0.014 0.000 0.820 36 Q CB 1.654 30.400 28.738 0.013 0.000 1.436 36 Q HN 0.152 nan 8.270 nan 0.000 0.395 37 L N 2.085 123.316 121.223 0.012 0.000 2.434 37 L HA 0.637 4.977 4.340 0.000 0.000 0.260 37 L C -1.388 175.494 176.870 0.021 0.000 0.983 37 L CA -0.280 54.571 54.840 0.018 0.000 0.820 37 L CB 2.245 44.306 42.059 0.005 0.000 1.361 37 L HN 0.874 nan 8.230 nan 0.000 0.410 38 Q N 1.611 121.442 119.800 0.052 0.000 2.389 38 Q HA 0.935 5.275 4.340 0.000 0.000 0.277 38 Q C -1.155 174.914 176.000 0.116 0.000 1.082 38 Q CA -0.870 54.970 55.803 0.062 0.000 0.810 38 Q CB 2.112 30.894 28.738 0.073 0.000 1.374 38 Q HN 0.677 nan 8.270 nan 0.000 0.422 39 A N 2.008 124.894 122.820 0.110 0.000 2.301 39 A HA 0.882 5.202 4.320 0.000 0.000 0.312 39 A C -0.839 176.882 177.584 0.229 0.000 1.182 39 A CA -0.623 51.540 52.037 0.210 0.000 0.826 39 A CB 0.388 19.501 19.000 0.188 0.000 1.134 39 A HN 0.759 nan 8.150 nan 0.000 0.501 40 R N 1.470 122.178 120.500 0.347 0.000 2.680 40 R HA 0.612 4.952 4.340 0.000 0.000 0.269 40 R C -0.991 175.642 176.300 0.555 0.000 1.026 40 R CA -0.832 55.483 56.100 0.359 0.000 0.889 40 R CB 0.195 30.683 30.300 0.313 0.000 1.241 40 R HN 0.531 nan 8.270 nan 0.000 0.463 41 E N 1.593 121.989 120.200 0.327 0.000 2.416 41 E HA 0.219 4.569 4.350 0.000 0.000 0.254 41 E C -2.090 174.379 176.600 -0.218 0.000 1.241 41 E CA -1.166 55.348 56.400 0.190 0.000 0.969 41 E CB 0.129 29.860 29.700 0.051 0.000 0.999 41 E HN 0.425 nan 8.360 nan 0.000 0.481 42 P HA -0.069 nan 4.420 nan 0.000 0.270 42 P C -0.266 176.767 177.300 -0.445 0.000 1.221 42 P CA 0.385 62.796 63.100 -1.148 0.000 0.788 42 P CB 0.464 31.576 31.700 -0.980 0.000 0.904 43 D N -0.075 120.139 120.400 -0.310 0.000 2.324 43 D HA 0.052 4.692 4.640 0.000 0.000 0.212 43 D C 0.042 176.259 176.300 -0.137 0.000 0.984 43 D CA 1.087 54.999 54.000 -0.147 0.000 0.885 43 D CB 0.203 40.954 40.800 -0.082 0.000 0.996 43 D HN 0.463 nan 8.370 nan 0.000 0.505 44 N N -0.244 118.359 118.700 -0.161 0.000 2.509 44 N HA 0.486 5.226 4.740 0.000 0.000 0.280 44 N C -0.647 174.778 175.510 -0.141 0.000 1.306 44 N CA -0.708 52.264 53.050 -0.129 0.000 0.782 44 N CB 2.124 40.544 38.487 -0.113 0.000 1.493 44 N HN -0.265 nan 8.380 nan 0.000 0.498 45 R N 0.466 120.898 120.500 -0.114 0.000 2.566 45 R HA 0.520 4.860 4.340 0.000 0.000 0.271 45 R C -1.831 174.414 176.300 -0.092 0.000 1.071 45 R CA -0.573 55.464 56.100 -0.104 0.000 0.915 45 R CB 1.576 31.823 30.300 -0.087 0.000 1.228 45 R HN 0.606 nan 8.270 nan 0.000 0.449 46 I N 2.558 123.074 120.570 -0.090 0.000 2.503 46 I HA 0.149 4.319 4.170 0.000 0.000 0.282 46 I C -0.383 175.691 176.117 -0.071 0.000 1.059 46 I CA -0.483 60.768 61.300 -0.082 0.000 1.081 46 I CB 1.862 39.805 38.000 -0.094 0.000 1.210 46 I HN 0.294 nan 8.210 nan 0.000 0.450 47 Q N 4.796 124.560 119.800 -0.061 0.000 2.314 47 Q HA 0.800 5.140 4.340 0.000 0.000 0.258 47 Q C -0.741 175.229 176.000 -0.050 0.000 0.954 47 Q CA 0.012 55.784 55.803 -0.050 0.000 0.890 47 Q CB 1.444 30.155 28.738 -0.044 0.000 1.210 47 Q HN 0.733 nan 8.270 nan 0.000 0.410 48 A N 3.003 125.799 122.820 -0.041 0.000 2.475 48 A HA 0.444 4.764 4.320 0.000 0.000 0.281 48 A C 0.587 178.158 177.584 -0.023 0.000 1.263 48 A CA 0.039 52.054 52.037 -0.037 0.000 0.776 48 A CB 0.624 19.603 19.000 -0.035 0.000 1.347 48 A HN 0.874 nan 8.150 nan 0.000 0.443 49 E N -0.467 119.722 120.200 -0.017 0.000 2.023 49 E HA -0.081 4.269 4.350 0.000 0.000 0.196 49 E C 0.993 177.595 176.600 0.003 0.000 1.003 49 E CA 1.952 58.347 56.400 -0.008 0.000 0.809 49 E CB -0.139 29.557 29.700 -0.006 0.000 0.755 49 E HN 0.751 nan 8.360 nan 0.000 0.449 50 A N 0.081 122.911 122.820 0.016 0.000 2.701 50 A HA 0.598 4.918 4.320 0.000 0.000 0.297 50 A C 0.184 177.783 177.584 0.024 0.000 1.197 50 A CA 0.213 52.267 52.037 0.028 0.000 0.963 50 A CB 0.512 19.545 19.000 0.055 0.000 1.175 50 A HN 0.417 nan 8.150 nan 0.000 0.531 51 G N -0.479 108.324 108.800 0.005 0.000 2.327 51 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 51 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 51 G C -1.479 173.405 174.900 -0.026 0.000 1.290 51 G CA -0.002 45.093 45.100 -0.009 0.000 0.857 51 G HN 0.916 nan 8.290 nan 0.000 0.520 52 Q N -1.146 118.629 119.800 -0.042 0.000 2.416 52 Q HA 0.756 5.097 4.340 0.000 0.000 0.281 52 Q C -1.648 174.307 176.000 -0.075 0.000 1.067 52 Q CA -1.079 54.691 55.803 -0.056 0.000 0.809 52 Q CB 2.373 31.079 28.738 -0.053 0.000 1.418 52 Q HN 0.663 nan 8.270 nan 0.000 0.411 53 I N 1.871 122.392 120.570 -0.083 0.000 2.418 53 I HA 0.393 4.563 4.170 0.000 0.000 0.287 53 I C -0.785 175.269 176.117 -0.105 0.000 1.008 53 I CA -0.737 60.508 61.300 -0.091 0.000 1.104 53 I CB 1.935 39.882 38.000 -0.089 0.000 1.264 53 I HN 0.697 nan 8.210 nan 0.000 0.438 54 E N 3.680 123.813 120.200 -0.112 0.000 2.222 54 E HA 0.680 5.030 4.350 0.000 0.000 0.267 54 E C -0.533 175.970 176.600 -0.163 0.000 0.963 54 E CA -0.754 55.544 56.400 -0.170 0.000 0.837 54 E CB 2.188 31.750 29.700 -0.230 0.000 1.183 54 E HN 0.664 nan 8.360 nan 0.000 0.403 55 T N -1.932 112.503 114.554 -0.198 0.000 2.933 55 T HA 0.402 4.752 4.350 0.000 0.000 0.305 55 T C -1.153 173.501 174.700 -0.077 0.000 1.092 55 T CA -0.955 61.126 62.100 -0.032 0.000 1.008 55 T CB 0.678 69.545 68.868 -0.001 0.000 1.102 55 T HN 0.396 nan 8.240 nan 0.000 0.469 56 W N 2.122 123.428 121.300 0.010 0.000 2.449 56 W HA 0.381 5.041 4.660 0.001 0.000 0.331 56 W C 0.452 176.810 176.519 -0.268 0.000 1.119 56 W CA -0.680 56.617 57.345 -0.080 0.000 1.240 56 W CB 1.576 31.023 29.460 -0.022 0.000 1.251 56 W HN 0.809 nan 8.180 nan 0.000 0.576 57 N N 2.054 120.703 118.700 -0.085 0.000 2.405 57 N HA -0.012 4.728 4.740 0.000 0.000 0.260 57 N C 0.502 175.752 175.510 -0.434 0.000 1.152 57 N CA -0.248 52.643 53.050 -0.265 0.000 0.948 57 N CB 0.137 38.504 38.487 -0.199 0.000 1.111 57 N HN 0.281 nan 8.380 nan 0.000 0.485 58 F N 1.786 121.580 119.950 -0.259 0.000 2.722 58 F HA 0.196 4.723 4.527 0.000 0.000 0.298 58 F C 0.714 176.455 175.800 -0.098 0.000 1.175 58 F CA 0.006 57.830 58.000 -0.293 0.000 1.462 58 F CB -0.418 38.458 39.000 -0.207 0.000 1.111 58 F HN 0.401 nan 8.300 nan 0.000 0.592 59 N N 1.017 119.614 118.700 -0.171 0.000 2.314 59 N HA 0.015 4.756 4.740 0.000 0.000 0.200 59 N C -0.075 175.463 175.510 0.047 0.000 1.135 59 N CA 0.097 53.139 53.050 -0.013 0.000 0.835 59 N CB 0.080 38.495 38.487 -0.120 0.000 0.989 59 N HN 0.587 nan 8.380 nan 0.000 0.478 60 Q N -0.692 119.174 119.800 0.109 0.000 2.260 60 Q HA 0.304 4.644 4.340 0.000 0.000 0.238 60 Q C 1.419 177.523 176.000 0.174 0.000 0.948 60 Q CA -0.477 55.421 55.803 0.159 0.000 0.895 60 Q CB 0.772 29.655 28.738 0.241 0.000 1.218 60 Q HN 0.043 nan 8.270 nan 0.000 0.470 61 G N 1.835 110.705 108.800 0.117 0.000 2.556 61 G HA2 -0.357 3.604 3.960 0.000 0.000 0.220 61 G HA3 -0.357 3.604 3.960 0.000 0.000 0.220 61 G C 0.847 175.790 174.900 0.072 0.000 1.156 61 G CA 1.654 46.801 45.100 0.079 0.000 0.766 61 G HN 0.872 nan 8.290 nan 0.000 0.583 62 D N -0.516 119.932 120.400 0.081 0.000 2.271 62 D HA 0.031 4.671 4.640 0.000 0.000 0.206 62 D C 1.990 178.231 176.300 -0.099 0.000 0.967 62 D CA 0.100 54.080 54.000 -0.033 0.000 0.867 62 D CB -0.757 39.997 40.800 -0.077 0.000 0.960 62 D HN 0.348 nan 8.370 nan 0.000 0.509 63 F N 0.991 120.936 119.950 -0.009 0.000 2.259 63 F HA 0.031 4.558 4.527 0.000 0.000 0.298 63 F C 2.712 178.513 175.800 0.001 0.000 1.088 63 F CA 0.985 58.987 58.000 0.004 0.000 1.358 63 F CB -0.119 38.928 39.000 0.077 0.000 1.040 63 F HN -0.092 nan 8.300 nan 0.000 0.505 64 Q N -1.101 118.824 119.800 0.209 0.000 2.083 64 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 64 Q C 2.483 178.504 176.000 0.035 0.000 0.969 64 Q CA 1.570 57.446 55.803 0.122 0.000 0.838 64 Q CB -0.525 28.280 28.738 0.112 0.000 0.900 64 Q HN 0.531 nan 8.270 nan 0.000 0.436 65 c N 0.118 118.707 118.600 -0.018 0.000 2.393 65 c HA -0.192 4.379 4.570 0.000 0.000 0.276 65 c C 2.762 176.680 174.090 -0.287 0.000 1.215 65 c CA 1.419 57.688 56.329 -0.100 0.000 1.743 65 c CB -1.029 41.408 42.510 -0.121 0.000 2.044 65 c HN 0.618 nan 8.230 nan 0.000 0.464 66 A N -1.054 121.516 122.820 -0.417 0.000 1.969 66 A HA 0.300 4.620 4.320 0.000 0.000 0.218 66 A C 1.999 179.534 177.584 -0.082 0.000 1.169 66 A CA 1.957 53.632 52.037 -0.603 0.000 0.635 66 A CB -1.124 17.625 19.000 -0.419 0.000 0.810 66 A HN 1.853 nan 8.150 nan 0.000 0.445 67 G N -1.510 107.313 108.800 0.039 0.000 2.149 67 G HA2 0.013 3.973 3.960 0.000 0.000 0.235 67 G HA3 0.013 3.973 3.960 0.000 0.000 0.235 67 G C 0.202 175.238 174.900 0.226 0.000 1.018 67 G CA 0.661 45.837 45.100 0.125 0.000 0.728 67 G HN 1.934 nan 8.290 nan 0.000 0.508 68 V N -2.912 117.146 119.914 0.240 0.000 2.823 68 V HA 1.002 5.122 4.120 0.000 0.000 0.312 68 V C 0.066 176.377 176.094 0.363 0.000 1.072 68 V CA -0.320 62.148 62.300 0.279 0.000 0.937 68 V CB 2.055 33.997 31.823 0.200 0.000 1.013 68 V HN 1.850 nan 8.190 nan 0.000 0.430 69 A N 3.405 126.375 122.820 0.250 0.000 2.337 69 A HA 1.022 5.342 4.320 0.000 0.000 0.329 69 A C 0.022 177.859 177.584 0.422 0.000 1.146 69 A CA -0.282 51.898 52.037 0.239 0.000 0.800 69 A CB 1.555 20.457 19.000 -0.164 0.000 1.220 69 A HN 2.391 nan 8.150 nan 0.000 0.472 70 A N 1.413 124.496 122.820 0.439 0.000 2.343 70 A HA 0.765 5.086 4.320 0.000 0.000 0.308 70 A C -0.027 177.996 177.584 0.731 0.000 1.092 70 A CA 0.070 52.394 52.037 0.478 0.000 0.751 70 A CB 0.943 20.042 19.000 0.164 0.000 1.203 70 A HN 1.979 nan 8.150 nan 0.000 0.452 71 S N 2.134 118.236 115.700 0.669 0.000 2.566 71 S HA 0.779 5.249 4.470 0.000 0.000 0.298 71 S C -0.491 174.368 174.600 0.430 0.000 1.083 71 S CA -0.831 57.683 58.200 0.523 0.000 0.978 71 S CB 1.733 65.138 63.200 0.342 0.000 1.073 71 S HN 0.849 nan 8.310 nan 0.000 0.491 72 R N 1.898 122.549 120.500 0.251 0.000 2.343 72 R HA 0.592 4.932 4.340 0.000 0.000 0.320 72 R C -1.244 175.058 176.300 0.004 0.000 0.956 72 R CA -0.712 55.453 56.100 0.108 0.000 0.836 72 R CB 0.888 31.230 30.300 0.070 0.000 1.151 72 R HN 0.889 nan 8.270 nan 0.000 0.450 73 I N 3.345 123.902 120.570 -0.022 0.000 2.404 73 I HA 0.326 4.496 4.170 0.000 0.000 0.293 73 I C -0.782 175.292 176.117 -0.071 0.000 0.992 73 I CA -0.315 60.940 61.300 -0.074 0.000 1.149 73 I CB 2.066 39.983 38.000 -0.138 0.000 1.315 73 I HN 0.686 nan 8.210 nan 0.000 0.446 74 T N 7.116 121.631 114.554 -0.066 0.000 2.791 74 T HA 0.549 4.899 4.350 0.000 0.000 0.288 74 T C -0.581 174.093 174.700 -0.044 0.000 0.999 74 T CA -0.542 61.529 62.100 -0.048 0.000 0.952 74 T CB 0.527 69.376 68.868 -0.031 0.000 0.938 74 T HN 0.453 nan 8.240 nan 0.000 0.444 75 I N 4.409 124.960 120.570 -0.032 0.000 2.307 75 I HA 0.292 4.462 4.170 0.000 0.000 0.289 75 I C 0.726 176.838 176.117 -0.008 0.000 1.021 75 I CA -0.780 60.517 61.300 -0.006 0.000 1.224 75 I CB 1.372 39.386 38.000 0.023 0.000 1.376 75 I HN 0.612 nan 8.210 nan 0.000 0.470 76 Q N 4.480 124.280 119.800 0.001 0.000 2.492 76 Q HA 0.232 4.572 4.340 0.000 0.000 0.238 76 Q C 0.166 176.164 176.000 -0.003 0.000 1.045 76 Q CA -0.467 55.335 55.803 -0.002 0.000 0.934 76 Q CB 0.591 29.331 28.738 0.004 0.000 1.276 76 Q HN 0.359 nan 8.270 nan 0.000 0.521 77 R N 1.914 122.407 120.500 -0.011 0.000 2.474 77 R HA -0.224 4.116 4.340 0.000 0.000 0.275 77 R C -0.049 176.258 176.300 0.011 0.000 0.945 77 R CA 0.723 56.811 56.100 -0.019 0.000 1.115 77 R CB -0.334 29.963 30.300 -0.004 0.000 0.874 77 R HN 0.746 nan 8.270 nan 0.000 0.421 78 N N -0.741 117.951 118.700 -0.013 0.000 2.732 78 N HA -0.178 4.562 4.740 0.000 0.000 0.250 78 N C 0.078 175.759 175.510 0.285 0.000 1.097 78 N CA 1.586 54.728 53.050 0.152 0.000 0.812 78 N CB -0.824 37.769 38.487 0.177 0.000 1.148 78 N HN 0.800 nan 8.380 nan 0.000 0.572 79 G N -0.072 108.818 108.800 0.151 0.000 2.442 79 G HA2 0.406 4.366 3.960 0.000 0.000 0.249 79 G HA3 0.406 4.366 3.960 0.000 0.000 0.249 79 G C -0.365 174.751 174.900 0.360 0.000 1.263 79 G CA -0.317 44.899 45.100 0.194 0.000 0.846 79 G HN 0.209 nan 8.290 nan 0.000 0.555 80 L N 3.542 124.953 121.223 0.312 0.000 2.343 80 L HA 0.356 4.697 4.340 0.000 0.000 0.278 80 L C -0.491 176.549 176.870 0.283 0.000 0.996 80 L CA -0.693 54.349 54.840 0.337 0.000 0.831 80 L CB 1.356 43.504 42.059 0.148 0.000 1.232 80 L HN 0.694 nan 8.230 nan 0.000 0.413 81 H N 6.019 125.223 119.070 0.223 0.000 2.800 81 H HA 0.274 4.830 4.556 0.000 0.000 0.291 81 H C -0.526 174.912 175.328 0.183 0.000 1.076 81 H CA -0.626 55.529 56.048 0.178 0.000 1.452 81 H CB 1.009 30.880 29.762 0.181 0.000 1.461 81 H HN 0.609 nan 8.280 nan 0.000 0.488 82 L N 6.946 128.147 121.223 -0.038 0.000 2.473 82 L HA 0.137 4.477 4.340 0.000 0.000 0.268 82 L C -1.903 174.907 176.870 -0.101 0.000 1.215 82 L CA -1.974 52.853 54.840 -0.023 0.000 0.823 82 L CB 0.318 42.392 42.059 0.025 0.000 1.099 82 L HN 0.615 nan 8.230 nan 0.000 0.483 83 P HA 0.088 nan 4.420 nan 0.000 0.271 83 P C -1.037 176.153 177.300 -0.183 0.000 1.220 83 P CA -0.146 62.910 63.100 -0.073 0.000 0.768 83 P CB 0.967 32.705 31.700 0.064 0.000 0.848 84 S N 2.120 117.569 115.700 -0.418 0.000 2.685 84 S HA 0.866 5.337 4.470 0.000 0.000 0.282 84 S C -1.301 173.199 174.600 -0.167 0.000 1.159 84 S CA -0.760 57.136 58.200 -0.506 0.000 0.833 84 S CB 1.365 63.872 63.200 -1.156 0.000 1.151 84 S HN 0.491 nan 8.310 nan 0.000 0.485 85 Y N -1.754 118.478 120.300 -0.113 0.000 2.588 85 Y HA 0.872 5.423 4.550 0.000 0.000 0.343 85 Y C -0.436 175.552 175.900 0.147 0.000 1.065 85 Y CA -0.982 57.137 58.100 0.032 0.000 1.038 85 Y CB 1.283 39.732 38.460 -0.019 0.000 1.297 85 Y HN 0.797 nan 8.280 nan 0.000 0.467 86 S N 0.389 116.301 115.700 0.353 0.000 2.600 86 S HA 0.306 4.776 4.470 0.000 0.000 0.300 86 S C 0.292 175.074 174.600 0.303 0.000 1.087 86 S CA -0.598 57.806 58.200 0.340 0.000 0.965 86 S CB 0.799 64.280 63.200 0.469 0.000 1.089 86 S HN 0.893 nan 8.310 nan 0.000 0.496 87 N N 1.858 120.706 118.700 0.247 0.000 2.463 87 N HA 0.095 4.835 4.740 0.000 0.000 0.181 87 N C 0.278 175.875 175.510 0.145 0.000 1.078 87 N CA 0.242 53.391 53.050 0.164 0.000 0.902 87 N CB -0.378 38.194 38.487 0.142 0.000 0.970 87 N HN 0.486 nan 8.380 nan 0.000 0.451 88 A N 1.897 124.831 122.820 0.189 0.000 2.305 88 A HA 0.560 4.880 4.320 0.000 0.000 0.322 88 A C -2.471 175.275 177.584 0.269 0.000 1.187 88 A CA -1.614 50.555 52.037 0.220 0.000 0.825 88 A CB 0.945 20.088 19.000 0.239 0.000 1.164 88 A HN 0.078 nan 8.150 nan 0.000 0.498 89 P HA 0.284 nan 4.420 nan 0.000 0.277 89 P C -1.129 176.279 177.300 0.181 0.000 1.240 89 P CA -0.025 63.175 63.100 0.167 0.000 0.798 89 P CB 0.950 32.711 31.700 0.103 0.000 0.979 90 Q N 1.121 120.962 119.800 0.069 0.000 2.456 90 Q HA 0.696 5.036 4.340 0.000 0.000 0.283 90 Q C -1.526 174.495 176.000 0.035 0.000 1.084 90 Q CA -1.158 54.616 55.803 -0.048 0.000 0.801 90 Q CB 1.711 30.153 28.738 -0.493 0.000 1.434 90 Q HN 0.306 nan 8.270 nan 0.000 0.419 91 L N 2.145 123.440 121.223 0.119 0.000 2.341 91 L HA 0.584 4.924 4.340 0.000 0.000 0.278 91 L C -0.889 175.996 176.870 0.024 0.000 1.005 91 L CA -0.936 54.015 54.840 0.184 0.000 0.818 91 L CB 1.722 44.093 42.059 0.521 0.000 1.259 91 L HN 0.613 nan 8.230 nan 0.000 0.418 92 I N 3.157 123.691 120.570 -0.059 0.000 2.362 92 I HA 0.237 4.407 4.170 0.000 0.000 0.289 92 I C -1.011 175.000 176.117 -0.177 0.000 0.994 92 I CA -0.609 60.605 61.300 -0.143 0.000 1.158 92 I CB 1.535 39.424 38.000 -0.186 0.000 1.315 92 I HN 0.388 nan 8.210 nan 0.000 0.451 93 Y N 7.665 127.667 120.300 -0.496 0.000 2.353 93 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 93 Y C -0.145 175.527 175.900 -0.380 0.000 0.972 93 Y CA -1.160 56.542 58.100 -0.663 0.000 1.157 93 Y CB 0.737 38.313 38.460 -1.473 0.000 1.157 93 Y HN 0.302 nan 8.280 nan 0.000 0.495 94 I N 8.693 128.757 120.570 -0.844 0.000 2.406 94 I HA -0.011 4.159 4.170 0.000 0.000 0.293 94 I C 1.271 176.869 176.117 -0.865 0.000 1.101 94 I CA 0.102 61.016 61.300 -0.644 0.000 1.334 94 I CB 0.450 38.207 38.000 -0.404 0.000 1.421 94 I HN 0.689 nan 8.210 nan 0.000 0.513 95 V N 5.742 125.337 119.914 -0.532 0.000 2.788 95 V HA 0.030 4.150 4.120 0.000 0.000 0.251 95 V C 0.683 176.679 176.094 -0.163 0.000 1.068 95 V CA 1.222 63.344 62.300 -0.297 0.000 1.090 95 V CB 0.161 32.005 31.823 0.035 0.000 0.710 95 V HN 0.907 nan 8.190 nan 0.000 0.467 96 Q N -0.884 118.828 119.800 -0.147 0.000 2.426 96 Q HA 0.527 4.867 4.340 0.000 0.000 0.278 96 Q C -0.407 175.541 176.000 -0.086 0.000 1.007 96 Q CA 0.141 55.892 55.803 -0.087 0.000 0.850 96 Q CB 1.835 30.552 28.738 -0.034 0.000 1.427 96 Q HN 1.018 nan 8.270 nan 0.000 0.391 97 G N 2.102 110.862 108.800 -0.066 0.000 2.549 97 G HA2 -0.106 3.855 3.960 0.000 0.000 0.404 97 G HA3 -0.106 3.855 3.960 0.000 0.000 0.404 97 G C -1.523 173.340 174.900 -0.062 0.000 1.292 97 G CA -0.254 44.811 45.100 -0.058 0.000 0.935 97 G HN 0.793 nan 8.290 nan 0.000 0.512 98 R N -0.425 120.043 120.500 -0.054 0.000 2.626 98 R HA 0.686 5.027 4.340 0.000 0.000 0.274 98 R C 0.096 176.370 176.300 -0.043 0.000 1.031 98 R CA 0.306 56.382 56.100 -0.040 0.000 0.898 98 R CB 1.517 31.802 30.300 -0.024 0.000 1.222 98 R HN 2.272 nan 8.270 nan 0.000 0.455 99 G N 1.055 109.844 108.800 -0.018 0.000 2.495 99 G HA2 0.438 4.398 3.960 0.000 0.000 0.294 99 G HA3 0.438 4.398 3.960 0.000 0.000 0.294 99 G C -2.118 172.814 174.900 0.053 0.000 1.397 99 G CA -0.251 44.847 45.100 -0.004 0.000 0.790 99 G HN 0.520 nan 8.290 nan 0.000 0.486 100 V N -0.144 119.831 119.914 0.101 0.000 2.735 100 V HA 0.879 4.999 4.120 0.000 0.000 0.310 100 V C -1.158 174.865 176.094 -0.119 0.000 1.061 100 V CA -0.910 61.436 62.300 0.077 0.000 0.913 100 V CB 1.597 33.586 31.823 0.278 0.000 1.005 100 V HN 0.933 nan 8.190 nan 0.000 0.428 101 L N 5.503 126.559 121.223 -0.277 0.000 2.362 101 L HA 0.944 5.284 4.340 0.000 0.000 0.275 101 L C 0.110 176.523 176.870 -0.762 0.000 0.998 101 L CA -0.125 54.437 54.840 -0.462 0.000 0.820 101 L CB 1.851 43.757 42.059 -0.255 0.000 1.270 101 L HN 0.811 nan 8.230 nan 0.000 0.415 102 G N 3.767 111.721 108.800 -1.411 0.000 2.468 102 G HA2 0.676 4.636 3.960 0.000 0.000 0.315 102 G HA3 0.676 4.636 3.960 0.000 0.000 0.315 102 G C -0.952 173.551 174.900 -0.661 0.000 1.203 102 G CA -0.229 44.192 45.100 -1.131 0.000 0.962 102 G HN 0.821 nan 8.290 nan 0.000 0.476 103 A N 2.018 124.615 122.820 -0.372 0.000 2.312 103 A HA 0.748 5.068 4.320 0.000 0.000 0.326 103 A C -0.089 177.223 177.584 -0.454 0.000 1.172 103 A CA -0.690 51.142 52.037 -0.342 0.000 0.821 103 A CB 1.762 20.542 19.000 -0.367 0.000 1.166 103 A HN 1.670 nan 8.150 nan 0.000 0.493 104 V N 2.524 122.169 119.914 -0.448 0.000 2.398 104 V HA 0.740 4.861 4.120 0.000 0.000 0.286 104 V C -1.316 174.428 176.094 -0.583 0.000 1.026 104 V CA -0.624 61.450 62.300 -0.377 0.000 0.868 104 V CB 0.597 32.367 31.823 -0.089 0.000 0.982 104 V HN 0.622 nan 8.190 nan 0.000 0.443 105 F N 4.447 124.396 119.950 -0.002 0.000 2.308 105 F HA 0.388 4.915 4.527 0.000 0.000 0.370 105 F C 1.146 176.933 175.800 -0.022 0.000 1.100 105 F CA -0.424 57.565 58.000 -0.018 0.000 1.108 105 F CB 1.574 40.562 39.000 -0.019 0.000 1.293 105 F HN 0.615 nan 8.300 nan 0.000 0.478 106 S N 3.050 118.813 115.700 0.106 0.000 3.712 106 S HA 0.170 4.640 4.470 0.000 0.000 0.442 106 S C 1.210 175.836 174.600 0.042 0.000 1.086 106 S CA 1.315 59.540 58.200 0.042 0.000 1.356 106 S CB -0.646 62.555 63.200 0.002 0.000 0.876 106 S HN 1.177 nan 8.310 nan 0.000 0.547 107 G N 3.291 112.112 108.800 0.036 0.000 2.199 107 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 107 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 107 G C 0.403 175.324 174.900 0.035 0.000 0.982 107 G CA -0.044 45.070 45.100 0.022 0.000 0.632 107 G HN 0.864 nan 8.290 nan 0.000 0.529 108 c N 3.834 122.476 118.600 0.069 0.000 2.585 108 c HA 0.539 5.109 4.570 0.000 0.000 0.406 108 c C -0.650 173.482 174.090 0.071 0.000 1.312 108 c CA -1.040 55.335 56.329 0.076 0.000 1.924 108 c CB 0.704 43.289 42.510 0.125 0.000 2.578 108 c HN 0.498 nan 8.230 nan 0.000 0.580 109 P HA 0.119 nan 4.420 nan 0.000 0.271 109 P C -0.716 176.624 177.300 0.066 0.000 1.233 109 P CA 0.089 63.224 63.100 0.058 0.000 0.789 109 P CB 0.555 32.286 31.700 0.051 0.000 0.951 110 E N 0.206 120.447 120.200 0.069 0.000 2.180 110 E HA 0.176 4.526 4.350 0.000 0.000 0.283 110 E C 0.897 177.543 176.600 0.077 0.000 1.061 110 E CA 0.218 56.661 56.400 0.072 0.000 0.861 110 E CB -0.015 29.738 29.700 0.089 0.000 1.056 110 E HN 0.405 nan 8.360 nan 0.000 0.407 111 T N -0.303 114.308 114.554 0.095 0.000 2.985 111 T HA 0.177 4.528 4.350 0.000 0.000 0.254 111 T C 0.268 175.152 174.700 0.307 0.000 1.021 111 T CA -0.247 61.951 62.100 0.163 0.000 0.957 111 T CB 0.080 69.048 68.868 0.166 0.000 1.047 111 T HN 0.133 nan 8.240 nan 0.000 0.511 112 F N 4.435 124.313 119.950 -0.119 0.000 2.499 112 F HA 0.397 4.924 4.527 0.000 0.000 0.353 112 F C 0.513 176.189 175.800 -0.207 0.000 1.196 112 F CA -2.191 55.692 58.000 -0.194 0.000 1.244 112 F CB -0.083 38.695 39.000 -0.370 0.000 1.577 112 F HN 0.322 nan 8.300 nan 0.000 0.614 113 E N 1.971 122.195 120.200 0.040 0.000 2.187 113 E HA 0.335 4.685 4.350 0.000 0.000 0.268 113 E C -0.579 176.037 176.600 0.027 0.000 0.896 113 E CA -0.799 55.626 56.400 0.041 0.000 0.766 113 E CB 1.672 31.401 29.700 0.049 0.000 1.142 113 E HN 0.390 nan 8.360 nan 0.000 0.408 114 E N 1.550 121.781 120.200 0.053 0.000 2.492 114 E HA 0.018 4.368 4.350 0.000 0.000 0.266 114 E C -0.366 176.247 176.600 0.022 0.000 1.047 114 E CA 0.492 56.914 56.400 0.036 0.000 0.968 114 E CB 0.546 30.277 29.700 0.051 0.000 0.960 114 E HN 0.450 nan 8.360 nan 0.000 0.452 115 S N 1.452 117.158 115.700 0.011 0.000 2.632 115 S HA 0.082 4.553 4.470 0.000 0.000 0.271 115 S C -0.099 174.508 174.600 0.011 0.000 1.260 115 S CA -0.881 57.323 58.200 0.007 0.000 1.010 115 S CB 1.032 64.231 63.200 -0.001 0.000 0.965 115 S HN 0.469 nan 8.310 nan 0.000 0.534 116 Q N 1.165 120.972 119.800 0.011 0.000 2.235 116 Q HA 0.507 4.847 4.340 0.000 0.000 0.250 116 Q C -0.871 175.133 176.000 0.007 0.000 0.909 116 Q CA -0.551 55.259 55.803 0.011 0.000 0.910 116 Q CB 0.533 29.279 28.738 0.013 0.000 1.223 116 Q HN 0.499 nan 8.270 nan 0.000 0.432 186 Q N 3.040 122.854 119.800 0.024 0.000 2.155 186 Q HA 0.269 4.609 4.340 0.000 0.000 0.273 186 Q C -0.691 175.327 176.000 0.031 0.000 0.857 186 Q CA -0.101 55.717 55.803 0.024 0.000 1.116 186 Q CB 0.126 28.873 28.738 0.016 0.000 1.209 186 Q HN 0.559 nan 8.270 nan 0.000 0.460 187 L N 0.783 122.029 121.223 0.039 0.000 2.350 187 L HA 0.377 4.717 4.340 0.000 0.000 0.275 187 L C 0.499 177.413 176.870 0.073 0.000 1.099 187 L CA -0.792 54.078 54.840 0.050 0.000 0.808 187 L CB 0.623 42.709 42.059 0.046 0.000 1.149 187 L HN -0.008 nan 8.230 nan 0.000 0.442 188 D N 2.400 122.858 120.400 0.097 0.000 2.400 188 D HA 0.229 4.870 4.640 0.000 0.000 0.238 188 D C -0.337 176.078 176.300 0.193 0.000 1.157 188 D CA 0.315 54.409 54.000 0.157 0.000 0.889 188 D CB 0.696 41.613 40.800 0.196 0.000 1.199 188 D HN 0.422 nan 8.370 nan 0.000 0.436 189 R N 1.428 122.089 120.500 0.269 0.000 2.633 189 R HA 0.340 4.681 4.340 0.000 0.000 0.256 189 R C -1.488 174.993 176.300 0.302 0.000 1.131 189 R CA -0.522 55.700 56.100 0.204 0.000 0.994 189 R CB 0.696 31.072 30.300 0.126 0.000 1.261 189 R HN 0.873 nan 8.270 nan 0.000 0.446 190 H N 0.311 119.483 119.070 0.171 0.000 2.888 190 H HA 0.319 4.875 4.556 0.000 0.000 0.267 190 H C -1.521 173.878 175.328 0.119 0.000 1.482 190 H CA -1.037 55.097 56.048 0.144 0.000 1.165 190 H CB 1.005 30.861 29.762 0.157 0.000 1.866 190 H HN 0.434 nan 8.280 nan 0.000 0.599 191 Q N 0.754 120.653 119.800 0.165 0.000 2.214 191 Q HA 0.201 4.541 4.340 0.000 0.000 0.251 191 Q C -0.561 175.304 176.000 -0.224 0.000 0.936 191 Q CA -1.151 54.647 55.803 -0.008 0.000 0.894 191 Q CB 1.769 30.540 28.738 0.055 0.000 1.252 191 Q HN 0.522 nan 8.270 nan 0.000 0.448 192 K N 1.311 121.363 120.400 -0.580 0.000 2.547 192 K HA -0.157 4.163 4.320 0.000 0.000 0.275 192 K C -0.410 175.867 176.600 -0.538 0.000 1.001 192 K CA 0.661 56.296 56.287 -1.087 0.000 1.111 192 K CB 0.292 32.447 32.500 -0.575 0.000 0.832 192 K HN 0.581 nan 8.250 nan 0.000 0.485 193 T N 3.773 118.043 114.554 -0.473 0.000 2.945 193 T HA 0.529 4.879 4.350 0.000 0.000 0.286 193 T C -0.806 173.889 174.700 -0.009 0.000 1.025 193 T CA -0.810 61.238 62.100 -0.087 0.000 1.039 193 T CB 0.859 69.860 68.868 0.222 0.000 1.068 193 T HN 0.694 nan 8.240 nan 0.000 0.497 194 R N 1.777 122.247 120.500 -0.050 0.000 2.575 194 R HA 0.503 4.843 4.340 0.000 0.000 0.293 194 R C -0.965 175.347 176.300 0.020 0.000 0.983 194 R CA -0.987 55.113 56.100 0.000 0.000 0.887 194 R CB 1.502 31.770 30.300 -0.053 0.000 1.184 194 R HN 0.455 nan 8.270 nan 0.000 0.445 195 R N 2.498 123.040 120.500 0.070 0.000 2.491 195 R HA 0.286 4.626 4.340 0.000 0.000 0.283 195 R C -0.359 175.948 176.300 0.012 0.000 1.072 195 R CA 0.119 56.257 56.100 0.063 0.000 1.048 195 R CB 0.205 30.553 30.300 0.079 0.000 0.983 195 R HN 0.545 nan 8.270 nan 0.000 0.450 196 I N 0.680 121.247 120.570 -0.006 0.000 2.740 196 I HA 0.719 4.889 4.170 0.000 0.000 0.303 196 I C -0.431 175.659 176.117 -0.045 0.000 1.044 196 I CA -1.134 60.141 61.300 -0.041 0.000 1.064 196 I CB 2.365 40.322 38.000 -0.071 0.000 1.249 196 I HN 0.591 nan 8.210 nan 0.000 0.433 197 R N 1.736 122.195 120.500 -0.068 0.000 2.716 197 R HA 0.406 4.746 4.340 0.000 0.000 0.271 197 R C -1.132 175.096 176.300 -0.120 0.000 1.028 197 R CA -0.905 55.151 56.100 -0.073 0.000 0.883 197 R CB 1.219 31.496 30.300 -0.039 0.000 1.250 197 R HN 0.768 nan 8.270 nan 0.000 0.465 198 E N 0.224 120.348 120.200 -0.126 0.000 2.708 198 E HA -0.015 4.335 4.350 0.000 0.000 0.260 198 E C 0.655 177.157 176.600 -0.163 0.000 0.937 198 E CA 2.208 58.500 56.400 -0.180 0.000 0.953 198 E CB 0.094 29.731 29.700 -0.106 0.000 0.915 198 E HN 0.831 nan 8.360 nan 0.000 0.487 199 G N 3.858 112.480 108.800 -0.296 0.000 2.199 199 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 199 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 199 G C -0.120 174.815 174.900 0.058 0.000 0.982 199 G CA 0.235 45.334 45.100 -0.002 0.000 0.632 199 G HN 0.653 nan 8.290 nan 0.000 0.529 200 D N 0.285 120.628 120.400 -0.094 0.000 2.382 200 D HA 0.510 5.150 4.640 0.000 0.000 0.245 200 D C 0.323 176.611 176.300 -0.020 0.000 1.120 200 D CA 0.109 54.085 54.000 -0.039 0.000 0.890 200 D CB 1.758 42.512 40.800 -0.077 0.000 1.201 200 D HN 0.151 nan 8.370 nan 0.000 0.433 201 V N 2.653 122.606 119.914 0.064 0.000 2.459 201 V HA 0.439 4.559 4.120 0.000 0.000 0.295 201 V C -0.130 175.977 176.094 0.021 0.000 1.029 201 V CA -0.769 61.581 62.300 0.084 0.000 0.874 201 V CB 1.960 33.899 31.823 0.194 0.000 0.985 201 V HN 0.357 nan 8.190 nan 0.000 0.438 202 V N 3.814 123.713 119.914 -0.025 0.000 2.735 202 V HA 0.973 5.094 4.120 0.000 0.000 0.310 202 V C -0.145 175.923 176.094 -0.043 0.000 1.061 202 V CA -0.407 61.862 62.300 -0.051 0.000 0.913 202 V CB 1.892 33.646 31.823 -0.115 0.000 1.005 202 V HN 1.116 nan 8.190 nan 0.000 0.428 203 A N 7.370 130.180 122.820 -0.017 0.000 2.258 203 A HA 0.804 5.125 4.320 0.000 0.000 0.316 203 A C -0.586 176.991 177.584 -0.012 0.000 1.279 203 A CA -0.587 51.457 52.037 0.012 0.000 0.876 203 A CB 0.331 19.362 19.000 0.052 0.000 1.170 203 A HN 0.791 nan 8.150 nan 0.000 0.520 204 I N 4.674 125.216 120.570 -0.047 0.000 2.359 204 I HA 0.307 4.477 4.170 0.000 0.000 0.284 204 I C -2.392 173.756 176.117 0.051 0.000 1.018 204 I CA -2.687 58.590 61.300 -0.038 0.000 1.173 204 I CB 0.844 38.754 38.000 -0.151 0.000 1.326 204 I HN 0.325 nan 8.210 nan 0.000 0.462 205 P HA 0.085 nan 4.420 nan 0.000 0.270 205 P C -0.062 177.303 177.300 0.108 0.000 1.223 205 P CA -0.310 62.858 63.100 0.113 0.000 0.785 205 P CB 0.595 32.438 31.700 0.239 0.000 0.923 206 A N 1.880 124.745 122.820 0.075 0.000 2.565 206 A HA 0.363 4.683 4.320 0.000 0.000 0.237 206 A C 1.550 179.197 177.584 0.105 0.000 1.053 206 A CA 0.725 52.833 52.037 0.119 0.000 0.755 206 A CB -1.568 17.502 19.000 0.116 0.000 0.980 206 A HN 0.920 nan 8.150 nan 0.000 0.506 207 G N 0.640 109.515 108.800 0.125 0.000 2.187 207 G HA2 -0.142 3.818 3.960 0.000 0.000 0.261 207 G HA3 -0.142 3.818 3.960 0.000 0.000 0.261 207 G C 0.138 174.976 174.900 -0.104 0.000 1.000 207 G CA 0.401 45.492 45.100 -0.015 0.000 0.718 207 G HN 1.432 nan 8.290 nan 0.000 0.519 208 V N 0.690 120.629 119.914 0.040 0.000 2.398 208 V HA 0.733 4.853 4.120 0.000 0.000 0.286 208 V C 0.757 176.890 176.094 0.065 0.000 1.026 208 V CA -0.323 61.966 62.300 -0.018 0.000 0.868 208 V CB 1.540 33.354 31.823 -0.015 0.000 0.982 208 V HN 0.958 nan 8.190 nan 0.000 0.443 209 A N 6.076 128.892 122.820 -0.007 0.000 2.366 209 A HA 0.715 5.035 4.320 0.000 0.000 0.272 209 A C -0.742 176.899 177.584 0.094 0.000 1.135 209 A CA -0.151 51.942 52.037 0.092 0.000 0.804 209 A CB 0.065 19.106 19.000 0.069 0.000 1.064 209 A HN 1.094 nan 8.150 nan 0.000 0.499 210 Y N 0.675 120.966 120.300 -0.016 0.000 2.581 210 Y HA 0.793 5.344 4.550 0.000 0.000 0.345 210 Y C -0.994 174.931 175.900 0.040 0.000 1.036 210 Y CA -1.944 56.109 58.100 -0.078 0.000 1.042 210 Y CB 1.135 39.503 38.460 -0.154 0.000 1.289 210 Y HN 0.772 nan 8.280 nan 0.000 0.471 211 W N 1.881 123.164 121.300 -0.029 0.000 2.736 211 W HA 0.784 5.445 4.660 0.000 0.000 0.335 211 W C -1.694 174.932 176.519 0.179 0.000 1.059 211 W CA -1.319 55.992 57.345 -0.057 0.000 1.226 211 W CB 1.544 30.955 29.460 -0.083 0.000 1.416 211 W HN 0.822 nan 8.180 nan 0.000 0.505 212 S N 2.172 118.123 115.700 0.419 0.000 2.549 212 S HA 0.659 5.129 4.470 0.000 0.000 0.297 212 S C -1.658 173.276 174.600 0.555 0.000 1.115 212 S CA -0.615 57.798 58.200 0.355 0.000 1.059 212 S CB 2.413 65.791 63.200 0.296 0.000 1.046 212 S HN 0.490 nan 8.310 nan 0.000 0.506 213 Y N 1.870 122.362 120.300 0.320 0.000 2.386 213 Y HA 0.496 5.047 4.550 0.000 0.000 0.334 213 Y C -1.018 175.003 175.900 0.202 0.000 1.002 213 Y CA -1.365 56.918 58.100 0.305 0.000 1.068 213 Y CB 1.447 40.165 38.460 0.430 0.000 1.203 213 Y HN 0.795 nan 8.280 nan 0.000 0.443 214 N N 4.765 123.248 118.700 -0.362 0.000 2.482 214 N HA 0.096 4.836 4.740 0.000 0.000 0.242 214 N C -0.455 174.621 175.510 -0.724 0.000 1.100 214 N CA -0.163 52.649 53.050 -0.396 0.000 0.946 214 N CB 0.384 38.766 38.487 -0.175 0.000 1.227 214 N HN 0.732 nan 8.380 nan 0.000 0.508 215 D N 1.413 121.467 120.400 -0.576 0.000 2.491 215 D HA 0.203 4.843 4.640 0.000 0.000 0.228 215 D C 0.608 176.832 176.300 -0.126 0.000 1.183 215 D CA -0.542 53.239 54.000 -0.366 0.000 0.827 215 D CB -0.166 40.583 40.800 -0.086 0.000 0.989 215 D HN 0.419 nan 8.370 nan 0.000 0.494 216 G N -0.275 108.451 108.800 -0.123 0.000 2.887 216 G HA2 0.309 4.269 3.960 0.000 0.000 0.277 216 G HA3 0.309 4.269 3.960 0.000 0.000 0.277 216 G C 0.268 175.141 174.900 -0.046 0.000 1.346 216 G CA -0.546 44.519 45.100 -0.059 0.000 1.058 216 G HN -0.014 nan 8.290 nan 0.000 0.535 217 D N -0.459 119.925 120.400 -0.027 0.000 2.214 217 D HA -0.033 4.608 4.640 0.000 0.000 0.217 217 D C 1.101 177.390 176.300 -0.018 0.000 0.973 217 D CA 0.749 54.739 54.000 -0.016 0.000 0.880 217 D CB -0.136 40.659 40.800 -0.008 0.000 1.031 217 D HN 0.617 nan 8.370 nan 0.000 0.468 218 Q N 1.313 121.101 119.800 -0.019 0.000 2.318 218 Q HA 0.311 4.651 4.340 0.000 0.000 0.222 218 Q C -0.315 175.669 176.000 -0.026 0.000 1.003 218 Q CA -0.536 55.256 55.803 -0.018 0.000 0.936 218 Q CB 0.857 29.587 28.738 -0.014 0.000 1.204 218 Q HN -0.006 nan 8.270 nan 0.000 0.524 219 E N 0.453 120.641 120.200 -0.021 0.000 2.465 219 E HA -0.028 4.323 4.350 0.000 0.000 0.260 219 E C -0.847 175.732 176.600 -0.035 0.000 0.980 219 E CA -0.212 56.173 56.400 -0.025 0.000 0.927 219 E CB 0.413 30.103 29.700 -0.016 0.000 0.934 219 E HN 0.254 nan 8.360 nan 0.000 0.459 220 L N 5.054 126.251 121.223 -0.043 0.000 2.313 220 L HA 0.165 4.505 4.340 0.000 0.000 0.282 220 L C -0.993 175.844 176.870 -0.055 0.000 1.092 220 L CA 0.007 54.815 54.840 -0.054 0.000 0.831 220 L CB 1.008 43.037 42.059 -0.051 0.000 1.159 220 L HN 0.225 nan 8.230 nan 0.000 0.442 221 V N 5.203 125.075 119.914 -0.070 0.000 2.531 221 V HA 0.866 4.986 4.120 0.000 0.000 0.301 221 V C -0.179 175.847 176.094 -0.113 0.000 1.034 221 V CA -0.420 61.840 62.300 -0.067 0.000 0.865 221 V CB 1.329 33.134 31.823 -0.030 0.000 0.995 221 V HN 0.968 nan 8.190 nan 0.000 0.424 222 A N 4.330 127.085 122.820 -0.109 0.000 2.422 222 A HA 0.888 5.208 4.320 0.000 0.000 0.302 222 A C -0.726 176.780 177.584 -0.130 0.000 1.041 222 A CA -0.651 51.295 52.037 -0.152 0.000 0.708 222 A CB 1.935 20.860 19.000 -0.125 0.000 1.257 222 A HN 1.144 nan 8.150 nan 0.000 0.414 223 V N 0.580 120.379 119.914 -0.192 0.000 2.439 223 V HA 0.542 4.663 4.120 0.000 0.000 0.282 223 V C -0.276 175.756 176.094 -0.104 0.000 1.039 223 V CA -0.847 61.358 62.300 -0.159 0.000 0.913 223 V CB 0.936 32.542 31.823 -0.361 0.000 0.983 223 V HN 0.745 nan 8.190 nan 0.000 0.460 224 N N 4.651 123.343 118.700 -0.012 0.000 2.444 224 N HA 0.603 5.343 4.740 0.000 0.000 0.262 224 N C -1.138 174.294 175.510 -0.129 0.000 0.974 224 N CA -0.480 52.510 53.050 -0.100 0.000 0.933 224 N CB 1.405 39.902 38.487 0.017 0.000 1.137 224 N HN 0.578 nan 8.380 nan 0.000 0.498 225 L N 3.486 124.514 121.223 -0.325 0.000 2.296 225 L HA 0.521 4.861 4.340 0.000 0.000 0.286 225 L C -0.805 175.715 176.870 -0.583 0.000 1.023 225 L CA -0.486 54.052 54.840 -0.503 0.000 0.812 225 L CB 0.295 41.690 42.059 -1.106 0.000 1.223 225 L HN 0.463 nan 8.230 nan 0.000 0.421 226 F N 1.813 121.659 119.950 -0.172 0.000 2.427 226 F HA 0.296 4.823 4.527 0.000 0.000 0.346 226 F C 0.943 176.792 175.800 0.082 0.000 1.120 226 F CA -0.533 57.463 58.000 -0.007 0.000 1.033 226 F CB 0.744 39.729 39.000 -0.026 0.000 1.126 226 F HN 0.405 nan 8.300 nan 0.000 0.462 227 H N 3.901 123.137 119.070 0.277 0.000 3.008 227 H HA 0.230 4.787 4.556 0.000 0.000 0.268 227 H C 0.574 176.011 175.328 0.181 0.000 1.323 227 H CA -0.399 55.828 56.048 0.299 0.000 1.401 227 H CB 0.836 30.816 29.762 0.362 0.000 1.556 227 H HN 0.612 nan 8.280 nan 0.000 0.502 228 V N 3.329 123.289 119.914 0.077 0.000 2.453 228 V HA -0.209 3.911 4.120 0.000 0.000 0.247 228 V C 2.138 178.126 176.094 -0.177 0.000 1.048 228 V CA 1.883 64.139 62.300 -0.072 0.000 1.049 228 V CB -0.236 31.513 31.823 -0.122 0.000 0.672 228 V HN 0.752 nan 8.190 nan 0.000 0.457 229 S N -0.244 115.294 115.700 -0.270 0.000 2.754 229 S HA 0.073 4.543 4.470 0.000 0.000 0.223 229 S C 0.930 175.239 174.600 -0.485 0.000 0.951 229 S CA 0.299 58.330 58.200 -0.283 0.000 0.954 229 S CB -0.441 62.691 63.200 -0.113 0.000 0.780 229 S HN 0.438 nan 8.310 nan 0.000 0.509 230 S N 1.027 116.335 115.700 -0.654 0.000 2.572 230 S HA 0.076 4.546 4.470 0.000 0.000 0.279 230 S C 0.824 175.312 174.600 -0.186 0.000 1.341 230 S CA -0.403 57.572 58.200 -0.377 0.000 1.043 230 S CB 0.317 63.473 63.200 -0.073 0.000 0.887 230 S HN 0.355 nan 8.310 nan 0.000 0.516 231 D N 1.736 122.016 120.400 -0.201 0.000 2.309 231 D HA -0.074 4.566 4.640 0.000 0.000 0.212 231 D C 1.340 177.478 176.300 -0.270 0.000 0.968 231 D CA 0.992 54.848 54.000 -0.241 0.000 0.882 231 D CB -0.129 40.473 40.800 -0.329 0.000 0.918 231 D HN 0.654 nan 8.370 nan 0.000 0.503 232 H N -0.294 118.730 119.070 -0.076 0.000 2.529 232 H HA -0.009 4.547 4.556 0.000 0.000 0.277 232 H C 0.789 176.103 175.328 -0.023 0.000 0.999 232 H CA 0.370 56.383 56.048 -0.057 0.000 1.256 232 H CB 0.029 29.738 29.762 -0.087 0.000 1.402 232 H HN 0.020 nan 8.280 nan 0.000 0.566 233 N N 1.940 120.668 118.700 0.048 0.000 2.482 233 N HA -0.024 4.716 4.740 0.000 0.000 0.242 233 N C 0.520 176.028 175.510 -0.004 0.000 1.100 233 N CA 0.050 53.114 53.050 0.023 0.000 0.946 233 N CB 0.475 38.956 38.487 -0.011 0.000 1.227 233 N HN 0.213 nan 8.380 nan 0.000 0.508 234 Q N 2.388 122.195 119.800 0.012 0.000 2.403 234 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 234 Q C 0.785 176.790 176.000 0.009 0.000 0.932 234 Q CA 0.183 55.988 55.803 0.003 0.000 0.945 234 Q CB 0.611 29.355 28.738 0.009 0.000 1.045 234 Q HN 0.618 nan 8.270 nan 0.000 0.511 235 L N 0.499 121.732 121.223 0.017 0.000 2.226 235 L HA 0.007 4.347 4.340 0.000 0.000 0.218 235 L C 0.571 177.440 176.870 -0.001 0.000 1.162 235 L CA 0.598 55.451 54.840 0.022 0.000 2.417 235 L CB -0.180 41.909 42.059 0.050 0.000 2.139 235 L HN 0.231 nan 8.230 nan 0.000 1.037 236 D N -3.319 117.070 120.400 -0.020 0.000 2.812 236 D HA 0.114 4.755 4.640 0.000 0.000 0.318 236 D C -0.912 175.344 176.300 -0.072 0.000 1.234 236 D CA -0.679 53.301 54.000 -0.034 0.000 0.989 236 D CB 0.301 41.089 40.800 -0.020 0.000 1.442 236 D HN -0.018 nan 8.370 nan 0.000 0.537 237 Q N 0.368 120.126 119.800 -0.070 0.000 3.223 237 Q HA 0.332 4.672 4.340 0.000 0.000 0.299 237 Q C -0.696 175.194 176.000 -0.184 0.000 1.385 237 Q CA 0.115 55.858 55.803 -0.101 0.000 0.942 237 Q CB -1.003 27.710 28.738 -0.042 0.000 1.748 237 Q HN 0.276 nan 8.270 nan 0.000 0.523 238 N N 1.914 120.436 118.700 -0.296 0.000 2.519 238 N HA 0.242 4.982 4.740 0.000 0.000 0.291 238 N C -2.888 172.240 175.510 -0.635 0.000 1.107 238 N CA -1.222 51.514 53.050 -0.524 0.000 0.904 238 N CB 2.787 41.118 38.487 -0.260 0.000 1.500 238 N HN 0.029 nan 8.380 nan 0.000 0.510 239 P HA 0.178 nan 4.420 nan 0.000 0.271 239 P C -0.594 176.231 177.300 -0.792 0.000 1.226 239 P CA 0.057 62.495 63.100 -1.103 0.000 0.765 239 P CB 1.015 31.512 31.700 -2.005 0.000 0.835 240 R N 2.357 122.640 120.500 -0.363 0.000 2.664 240 R HA 0.553 4.893 4.340 0.000 0.000 0.286 240 R C -0.112 176.179 176.300 -0.015 0.000 0.967 240 R CA -0.933 55.076 56.100 -0.152 0.000 0.933 240 R CB 1.896 32.138 30.300 -0.097 0.000 1.146 240 R HN 0.311 nan 8.270 nan 0.000 0.468 241 K N 2.165 122.540 120.400 -0.041 0.000 2.358 241 K HA 0.342 4.662 4.320 0.000 0.000 0.260 241 K C -1.529 174.871 176.600 -0.335 0.000 0.956 241 K CA -0.319 55.914 56.287 -0.091 0.000 0.834 241 K CB 0.762 33.253 32.500 -0.016 0.000 1.102 241 K HN 0.304 nan 8.250 nan 0.000 0.431 242 F N 4.626 124.236 119.950 -0.566 0.000 2.313 242 F HA 0.302 4.829 4.527 0.000 0.000 0.369 242 F C -0.398 174.979 175.800 -0.705 0.000 1.109 242 F CA -0.581 57.010 58.000 -0.681 0.000 1.132 242 F CB 0.326 38.559 39.000 -1.279 0.000 1.291 242 F HN 0.422 nan 8.300 nan 0.000 0.496 243 Y N 3.055 123.242 120.300 -0.189 0.000 2.411 243 Y HA 0.181 4.731 4.550 0.000 0.000 0.333 243 Y C 1.054 176.914 175.900 -0.067 0.000 1.186 243 Y CA 0.036 58.060 58.100 -0.127 0.000 1.381 243 Y CB 0.777 39.173 38.460 -0.107 0.000 1.273 243 Y HN 0.491 nan 8.280 nan 0.000 0.546 244 L N 2.889 124.193 121.223 0.136 0.000 2.728 244 L HA 0.481 4.821 4.340 0.000 0.000 0.238 244 L C 0.229 177.253 176.870 0.257 0.000 1.143 244 L CA 0.045 54.974 54.840 0.149 0.000 0.937 244 L CB -0.036 42.105 42.059 0.136 0.000 1.225 244 L HN 0.696 nan 8.230 nan 0.000 0.507 245 A N -1.068 121.871 122.820 0.198 0.000 2.608 245 A HA 0.689 5.010 4.320 0.000 0.000 0.292 245 A C -0.094 177.522 177.584 0.053 0.000 1.066 245 A CA -0.012 52.101 52.037 0.127 0.000 0.676 245 A CB 0.757 19.801 19.000 0.073 0.000 1.277 245 A HN 0.215 nan 8.150 nan 0.000 0.413 246 G N 0.518 109.317 108.800 -0.002 0.000 2.828 246 G HA2 -0.017 3.943 3.960 0.000 0.000 0.463 246 G HA3 -0.017 3.943 3.960 0.000 0.000 0.463 246 G C -0.328 174.524 174.900 -0.080 0.000 1.394 246 G CA 0.010 45.072 45.100 -0.063 0.000 0.862 246 G HN 1.576 nan 8.290 nan 0.000 0.540 247 N N 1.615 120.247 118.700 -0.113 0.000 2.990 247 N HA 0.360 5.100 4.740 0.000 0.000 0.288 247 N C -2.273 173.135 175.510 -0.171 0.000 1.624 247 N CA -1.156 51.827 53.050 -0.112 0.000 0.961 247 N CB 1.066 39.506 38.487 -0.080 0.000 1.259 247 N HN 0.488 nan 8.380 nan 0.000 0.489 248 P HA 0.077 nan 4.420 nan 0.000 0.272 248 P C -0.441 176.717 177.300 -0.237 0.000 1.223 248 P CA -0.032 62.831 63.100 -0.394 0.000 0.784 248 P CB 1.177 32.376 31.700 -0.834 0.000 0.923 249 E N 2.841 122.923 120.200 -0.197 0.000 1.936 249 E HA 0.038 4.388 4.350 0.000 0.000 0.267 249 E C -0.037 176.491 176.600 -0.120 0.000 1.076 249 E CA -0.512 55.810 56.400 -0.130 0.000 0.870 249 E CB -0.246 29.391 29.700 -0.105 0.000 1.093 249 E HN 0.306 nan 8.360 nan 0.000 0.411 250 N N 3.394 122.041 118.700 -0.088 0.000 2.292 250 N HA -0.123 4.617 4.740 0.000 0.000 0.258 250 N C 0.955 176.424 175.510 -0.068 0.000 1.261 250 N CA 0.475 53.504 53.050 -0.036 0.000 0.845 250 N CB 0.758 39.241 38.487 -0.006 0.000 1.064 250 N HN 0.629 nan 8.380 nan 0.000 0.471 251 E N 3.753 123.864 120.200 -0.147 0.000 2.481 251 E HA -0.099 4.251 4.350 0.000 0.000 0.195 251 E C 0.515 176.920 176.600 -0.324 0.000 1.047 251 E CA 0.877 57.095 56.400 -0.304 0.000 0.867 251 E CB -0.146 29.286 29.700 -0.448 0.000 0.858 251 E HN 0.605 nan 8.360 nan 0.000 0.513 252 F N 1.085 121.068 119.950 0.056 0.000 2.653 252 F HA 0.251 4.778 4.527 0.000 0.000 0.304 252 F C 0.427 176.340 175.800 0.188 0.000 1.092 252 F CA -0.691 57.413 58.000 0.173 0.000 1.279 252 F CB 0.428 39.466 39.000 0.063 0.000 1.044 252 F HN -0.073 nan 8.300 nan 0.000 0.564 253 N N 0.608 119.422 118.700 0.190 0.000 2.322 253 N HA -0.022 4.718 4.740 0.000 0.000 0.216 253 N C 0.614 176.146 175.510 0.036 0.000 1.144 253 N CA -0.203 52.913 53.050 0.109 0.000 0.830 253 N CB -0.144 38.368 38.487 0.043 0.000 1.034 253 N HN 0.398 nan 8.380 nan 0.000 0.484 288 G N 1.536 110.323 108.800 -0.022 0.000 2.829 288 G HA2 0.347 4.307 3.960 0.000 0.000 0.173 288 G HA3 0.347 4.307 3.960 0.000 0.000 0.173 288 G C -0.260 174.618 174.900 -0.036 0.000 1.476 288 G CA -0.364 44.716 45.100 -0.032 0.000 1.072 288 G HN 0.716 nan 8.290 nan 0.000 0.577 289 N N 0.366 119.039 118.700 -0.045 0.000 2.790 289 N HA 0.322 5.062 4.740 0.000 0.000 0.256 289 N C -1.103 174.386 175.510 -0.036 0.000 1.409 289 N CA -0.872 52.149 53.050 -0.049 0.000 0.799 289 N CB 0.803 39.255 38.487 -0.059 0.000 1.170 289 N HN 0.565 nan 8.380 nan 0.000 0.507 290 N N -1.803 116.886 118.700 -0.018 0.000 2.405 290 N HA 0.298 5.038 4.740 0.000 0.000 0.285 290 N C 0.679 176.163 175.510 -0.044 0.000 1.262 290 N CA -0.890 52.169 53.050 0.014 0.000 0.773 290 N CB 1.233 39.768 38.487 0.079 0.000 1.490 290 N HN -0.035 nan 8.380 nan 0.000 0.486 291 V N -0.872 118.998 119.914 -0.075 0.000 2.453 291 V HA -0.134 3.987 4.120 0.000 0.000 0.252 291 V C 1.378 177.185 176.094 -0.478 0.000 1.068 291 V CA 1.451 63.620 62.300 -0.217 0.000 1.070 291 V CB -1.224 30.527 31.823 -0.119 0.000 0.664 291 V HN 0.627 nan 8.190 nan 0.000 0.461 292 F N 1.662 121.435 119.950 -0.296 0.000 2.325 292 F HA -0.048 4.479 4.527 0.000 0.000 0.299 292 F C 2.760 178.388 175.800 -0.286 0.000 1.090 292 F CA 1.344 59.149 58.000 -0.324 0.000 1.392 292 F CB -0.172 38.787 39.000 -0.069 0.000 1.053 292 F HN 0.393 nan 8.300 nan 0.000 0.521 293 S N -0.371 115.327 115.700 -0.004 0.000 2.603 293 S HA 0.009 4.480 4.470 0.000 0.000 0.229 293 S C 1.768 176.335 174.600 -0.055 0.000 0.972 293 S CA 0.877 59.070 58.200 -0.011 0.000 0.935 293 S CB -0.427 62.769 63.200 -0.006 0.000 0.769 293 S HN 0.301 nan 8.310 nan 0.000 0.536 294 G N -0.316 108.380 108.800 -0.174 0.000 2.939 294 G HA2 0.337 4.297 3.960 0.000 0.000 0.216 294 G HA3 0.337 4.297 3.960 0.000 0.000 0.216 294 G C 0.078 175.000 174.900 0.037 0.000 1.125 294 G CA -0.345 44.693 45.100 -0.103 0.000 0.766 294 G HN 0.405 nan 8.290 nan 0.000 0.541 295 F N 0.785 120.797 119.950 0.103 0.000 2.368 295 F HA 0.324 4.852 4.527 0.000 0.000 0.308 295 F C 0.744 176.588 175.800 0.073 0.000 1.198 295 F CA -2.183 55.873 58.000 0.094 0.000 1.130 295 F CB 0.227 39.304 39.000 0.129 0.000 1.300 295 F HN -0.097 nan 8.300 nan 0.000 0.537 296 N N 0.277 119.147 118.700 0.283 0.000 2.422 296 N HA 0.012 4.752 4.740 0.000 0.000 0.264 296 N C 0.555 176.151 175.510 0.143 0.000 1.063 296 N CA 0.109 53.251 53.050 0.154 0.000 0.959 296 N CB 1.089 39.636 38.487 0.099 0.000 1.087 296 N HN 0.561 nan 8.380 nan 0.000 0.483 297 T N 3.427 118.045 114.554 0.107 0.000 2.685 297 T HA -0.302 4.048 4.350 0.000 0.000 0.268 297 T C 1.678 176.413 174.700 0.059 0.000 1.034 297 T CA 2.094 64.242 62.100 0.079 0.000 1.149 297 T CB -0.095 68.801 68.868 0.046 0.000 0.860 297 T HN 0.752 nan 8.240 nan 0.000 0.449 298 Q N 0.666 120.494 119.800 0.047 0.000 2.269 298 Q HA 0.245 4.585 4.340 0.000 0.000 0.201 298 Q C 2.162 178.181 176.000 0.032 0.000 0.946 298 Q CA 0.688 56.509 55.803 0.031 0.000 0.877 298 Q CB -0.710 28.040 28.738 0.020 0.000 0.963 298 Q HN 0.402 nan 8.270 nan 0.000 0.472 299 L N -0.169 121.078 121.223 0.041 0.000 1.976 299 L HA -0.157 4.183 4.340 0.000 0.000 0.209 299 L C 2.132 179.024 176.870 0.036 0.000 1.071 299 L CA 1.334 56.190 54.840 0.026 0.000 0.746 299 L CB -0.450 41.619 42.059 0.017 0.000 0.890 299 L HN 0.432 nan 8.230 nan 0.000 0.432 300 L N 0.458 121.735 121.223 0.090 0.000 1.991 300 L HA -0.294 4.046 4.340 0.000 0.000 0.221 300 L C 2.629 179.542 176.870 0.070 0.000 1.079 300 L CA 2.479 57.401 54.840 0.137 0.000 0.778 300 L CB -1.044 41.160 42.059 0.240 0.000 0.893 300 L HN 0.306 nan 8.230 nan 0.000 0.437 301 A N -1.465 121.380 122.820 0.042 0.000 1.940 301 A HA -0.311 4.009 4.320 0.000 0.000 0.219 301 A C 2.327 179.918 177.584 0.012 0.000 1.176 301 A CA 2.007 54.052 52.037 0.014 0.000 0.631 301 A CB -0.744 18.259 19.000 0.005 0.000 0.814 301 A HN 0.737 nan 8.150 nan 0.000 0.446 302 Q N -0.801 119.008 119.800 0.014 0.000 2.172 302 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 302 Q C 2.157 178.162 176.000 0.008 0.000 0.964 302 Q CA 1.114 56.922 55.803 0.008 0.000 0.855 302 Q CB -0.294 28.447 28.738 0.005 0.000 0.918 302 Q HN 0.607 nan 8.270 nan 0.000 0.444 303 A N 0.927 123.755 122.820 0.012 0.000 1.858 303 A HA -0.176 4.144 4.320 0.000 0.000 0.216 303 A C 1.903 179.502 177.584 0.025 0.000 1.190 303 A CA 1.138 53.183 52.037 0.013 0.000 0.617 303 A CB -0.694 18.313 19.000 0.012 0.000 0.827 303 A HN 0.420 nan 8.150 nan 0.000 0.443 304 L N -0.507 120.736 121.223 0.034 0.000 2.191 304 L HA -0.095 4.245 4.340 0.000 0.000 0.212 304 L C 1.128 178.005 176.870 0.012 0.000 1.103 304 L CA 1.767 56.623 54.840 0.026 0.000 0.769 304 L CB -1.889 40.175 42.059 0.008 0.000 0.908 304 L HN 0.756 nan 8.230 nan 0.000 0.438 305 N N -2.320 116.385 118.700 0.008 0.000 2.780 305 N HA -0.179 4.561 4.740 0.000 0.000 0.248 305 N C -0.165 175.344 175.510 -0.001 0.000 1.102 305 N CA 0.313 53.365 53.050 0.004 0.000 0.697 305 N CB -0.490 38.000 38.487 0.006 0.000 1.028 305 N HN 0.119 nan 8.380 nan 0.000 0.554 306 V N 0.491 120.401 119.914 -0.006 0.000 3.240 306 V HA 0.555 4.676 4.120 0.000 0.000 0.306 306 V C -0.047 176.039 176.094 -0.014 0.000 1.227 306 V CA -0.113 62.179 62.300 -0.014 0.000 1.047 306 V CB 1.780 33.588 31.823 -0.025 0.000 1.203 306 V HN 0.517 nan 8.190 nan 0.000 0.471 307 N N -0.434 118.255 118.700 -0.018 0.000 2.463 307 N HA 0.187 4.927 4.740 0.000 0.000 0.270 307 N C 0.410 175.909 175.510 -0.019 0.000 1.205 307 N CA -0.152 52.889 53.050 -0.015 0.000 0.974 307 N CB 0.591 39.069 38.487 -0.015 0.000 1.197 307 N HN 0.671 nan 8.380 nan 0.000 0.504 308 E N -1.027 119.165 120.200 -0.013 0.000 2.409 308 E HA -0.154 4.196 4.350 0.000 0.000 0.198 308 E C 0.399 176.988 176.600 -0.019 0.000 1.024 308 E CA 0.750 57.144 56.400 -0.011 0.000 0.861 308 E CB 0.184 29.882 29.700 -0.003 0.000 0.788 308 E HN 0.625 nan 8.360 nan 0.000 0.521 309 E N -0.941 119.246 120.200 -0.023 0.000 2.140 309 E HA -0.025 4.325 4.350 0.000 0.000 0.191 309 E C 1.865 178.441 176.600 -0.039 0.000 0.973 309 E CA 0.940 57.324 56.400 -0.027 0.000 0.829 309 E CB -0.073 29.613 29.700 -0.022 0.000 0.781 309 E HN 0.063 nan 8.360 nan 0.000 0.466 310 T N 0.709 115.236 114.554 -0.043 0.000 2.652 310 T HA -0.235 4.115 4.350 0.000 0.000 0.267 310 T C 1.951 176.599 174.700 -0.087 0.000 1.039 310 T CA 1.690 63.753 62.100 -0.061 0.000 1.153 310 T CB -0.488 68.346 68.868 -0.057 0.000 0.863 310 T HN 0.284 nan 8.240 nan 0.000 0.428 311 A N 1.228 124.000 122.820 -0.079 0.000 1.948 311 A HA -0.153 4.167 4.320 0.000 0.000 0.220 311 A C 2.258 179.787 177.584 -0.092 0.000 1.177 311 A CA 1.905 53.882 52.037 -0.100 0.000 0.636 311 A CB -0.600 18.371 19.000 -0.049 0.000 0.815 311 A HN 0.421 nan 8.150 nan 0.000 0.449 312 R N -0.344 120.122 120.500 -0.058 0.000 2.235 312 R HA -0.079 4.261 4.340 0.000 0.000 0.213 312 R C 1.668 177.933 176.300 -0.058 0.000 1.059 312 R CA 1.310 57.384 56.100 -0.043 0.000 0.997 312 R CB -0.310 29.974 30.300 -0.027 0.000 0.884 312 R HN 0.760 nan 8.270 nan 0.000 0.462 313 N N 0.021 118.674 118.700 -0.078 0.000 2.135 313 N HA -0.114 4.626 4.740 0.000 0.000 0.186 313 N C 1.578 177.024 175.510 -0.107 0.000 1.027 313 N CA 1.082 54.083 53.050 -0.082 0.000 0.849 313 N CB -0.073 38.365 38.487 -0.081 0.000 1.002 313 N HN 0.085 nan 8.380 nan 0.000 0.425 314 L N 1.097 122.209 121.223 -0.185 0.000 2.064 314 L HA -0.297 4.043 4.340 0.000 0.000 0.216 314 L C 2.024 178.830 176.870 -0.107 0.000 1.077 314 L CA 1.520 56.187 54.840 -0.289 0.000 0.766 314 L CB -0.548 41.077 42.059 -0.725 0.000 0.890 314 L HN 0.361 nan 8.230 nan 0.000 0.435 315 Q N -0.272 119.490 119.800 -0.064 0.000 2.378 315 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 315 Q C 1.320 177.319 176.000 -0.002 0.000 0.954 315 Q CA 0.533 56.340 55.803 0.008 0.000 0.901 315 Q CB 0.033 28.776 28.738 0.008 0.000 0.981 315 Q HN 0.621 nan 8.270 nan 0.000 0.483 316 G N 2.458 111.244 108.800 -0.024 0.000 2.366 316 G HA2 -0.325 3.635 3.960 0.000 0.000 0.299 316 G HA3 -0.325 3.635 3.960 0.000 0.000 0.299 316 G C 0.634 175.516 174.900 -0.030 0.000 1.020 316 G CA 0.842 45.925 45.100 -0.029 0.000 1.026 316 G HN 0.558 nan 8.290 nan 0.000 0.512 317 Q N -0.567 119.217 119.800 -0.027 0.000 2.137 317 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 317 Q C 1.610 177.593 176.000 -0.029 0.000 0.960 317 Q CA 1.078 56.866 55.803 -0.026 0.000 0.847 317 Q CB -0.091 28.636 28.738 -0.019 0.000 0.915 317 Q HN 0.523 nan 8.270 nan 0.000 0.448 318 N N 1.210 119.893 118.700 -0.030 0.000 2.314 318 N HA 0.017 4.757 4.740 0.000 0.000 0.200 318 N C -0.457 175.032 175.510 -0.034 0.000 1.135 318 N CA 0.179 53.211 53.050 -0.030 0.000 0.835 318 N CB 0.266 38.737 38.487 -0.027 0.000 0.989 318 N HN 0.229 nan 8.380 nan 0.000 0.478 319 D N 1.231 121.608 120.400 -0.040 0.000 2.358 319 D HA 0.034 4.674 4.640 0.000 0.000 0.258 319 D C 0.379 176.650 176.300 -0.048 0.000 1.223 319 D CA 0.057 54.030 54.000 -0.045 0.000 0.886 319 D CB 0.654 41.423 40.800 -0.051 0.000 1.120 319 D HN -0.078 nan 8.370 nan 0.000 0.482 320 N N 2.860 121.534 118.700 -0.044 0.000 2.280 320 N HA 0.052 4.792 4.740 0.000 0.000 0.192 320 N C 1.132 176.613 175.510 -0.048 0.000 1.109 320 N CA 0.138 53.162 53.050 -0.043 0.000 0.855 320 N CB 0.335 38.801 38.487 -0.034 0.000 0.974 320 N HN 0.407 nan 8.380 nan 0.000 0.482 321 R N -0.067 120.402 120.500 -0.051 0.000 2.246 321 R HA 0.131 4.471 4.340 0.000 0.000 0.199 321 R C 0.053 176.317 176.300 -0.060 0.000 0.984 321 R CA -0.153 55.919 56.100 -0.047 0.000 1.015 321 R CB 0.070 30.347 30.300 -0.038 0.000 0.930 321 R HN 0.051 nan 8.270 nan 0.000 0.475 322 N N 0.098 118.745 118.700 -0.088 0.000 3.558 322 N HA -0.220 4.520 4.740 0.000 0.000 0.226 322 N C 0.671 176.089 175.510 -0.152 0.000 0.886 322 N CA 1.550 54.523 53.050 -0.128 0.000 0.948 322 N CB -0.782 37.641 38.487 -0.106 0.000 0.896 322 N HN 0.224 nan 8.380 nan 0.000 0.604 323 Q N 0.403 120.100 119.800 -0.172 0.000 2.402 323 Q HA 0.201 4.541 4.340 0.000 0.000 0.206 323 Q C 0.403 176.454 176.000 0.085 0.000 0.919 323 Q CA 1.098 56.789 55.803 -0.185 0.000 0.923 323 Q CB 0.318 28.778 28.738 -0.463 0.000 1.048 323 Q HN 0.718 nan 8.270 nan 0.000 0.515 324 I N 2.991 123.617 120.570 0.094 0.000 2.330 324 I HA 0.324 4.494 4.170 0.000 0.000 0.286 324 I C -0.152 176.003 176.117 0.063 0.000 1.025 324 I CA -1.218 60.161 61.300 0.131 0.000 1.197 324 I CB 0.830 38.891 38.000 0.103 0.000 1.358 324 I HN 0.033 nan 8.210 nan 0.000 0.467 325 I N 2.680 123.288 120.570 0.064 0.000 2.664 325 I HA 0.574 4.744 4.170 0.000 0.000 0.308 325 I C -0.067 176.086 176.117 0.061 0.000 0.984 325 I CA -0.699 60.622 61.300 0.036 0.000 1.213 325 I CB 0.993 38.995 38.000 0.004 0.000 1.379 325 I HN 0.479 nan 8.210 nan 0.000 0.501 326 Q N 3.257 123.083 119.800 0.043 0.000 2.274 326 Q HA 0.545 4.885 4.340 0.000 0.000 0.256 326 Q C -1.350 174.680 176.000 0.049 0.000 0.927 326 Q CA -0.535 55.303 55.803 0.059 0.000 0.939 326 Q CB 1.395 30.157 28.738 0.041 0.000 1.201 326 Q HN 0.667 nan 8.270 nan 0.000 0.426 327 V N 5.169 125.134 119.914 0.084 0.000 2.509 327 V HA 0.545 4.665 4.120 0.000 0.000 0.284 327 V C -0.107 176.028 176.094 0.069 0.000 1.047 327 V CA -0.262 62.072 62.300 0.057 0.000 0.952 327 V CB 1.173 33.030 31.823 0.057 0.000 0.988 327 V HN 0.912 nan 8.190 nan 0.000 0.469 328 R N 3.345 123.869 120.500 0.041 0.000 2.978 328 R HA 0.069 4.409 4.340 0.000 0.000 0.273 328 R C -0.129 176.180 176.300 0.015 0.000 1.083 328 R CA 1.475 57.584 56.100 0.015 0.000 0.705 328 R CB -1.544 28.751 30.300 -0.008 0.000 1.423 328 R HN 2.487 nan 8.270 nan 0.000 0.382 329 G N 0.838 109.655 108.800 0.028 0.000 2.475 329 G HA2 -0.018 3.942 3.960 0.000 0.000 0.223 329 G HA3 -0.018 3.942 3.960 0.000 0.000 0.223 329 G C -0.368 174.575 174.900 0.071 0.000 1.201 329 G CA 0.222 45.343 45.100 0.035 0.000 0.962 329 G HN 1.340 nan 8.290 nan 0.000 0.586 330 N N -2.105 116.658 118.700 0.104 0.000 3.053 330 N HA -0.074 4.666 4.740 0.000 0.000 0.252 330 N C -0.322 175.218 175.510 0.050 0.000 1.092 330 N CA 0.876 53.974 53.050 0.080 0.000 0.668 330 N CB -1.166 37.346 38.487 0.041 0.000 1.009 330 N HN 1.555 nan 8.380 nan 0.000 0.572 331 L N 0.869 122.132 121.223 0.067 0.000 2.418 331 L HA 0.342 4.682 4.340 0.000 0.000 0.274 331 L C -0.045 176.852 176.870 0.046 0.000 1.135 331 L CA 0.309 55.119 54.840 -0.050 0.000 0.870 331 L CB 0.346 42.133 42.059 -0.454 0.000 1.154 331 L HN 0.211 nan 8.230 nan 0.000 0.462 332 D N 5.221 125.642 120.400 0.035 0.000 2.375 332 D HA 0.647 5.287 4.640 0.000 0.000 0.247 332 D C -1.116 175.263 176.300 0.132 0.000 1.061 332 D CA 0.215 54.202 54.000 -0.023 0.000 0.834 332 D CB 1.064 41.849 40.800 -0.025 0.000 1.247 332 D HN 0.387 nan 8.370 nan 0.000 0.489 333 F N -0.894 119.092 119.950 0.060 0.000 2.686 333 F HA 0.496 5.023 4.527 0.000 0.000 0.311 333 F C -0.950 175.021 175.800 0.284 0.000 1.128 333 F CA -1.582 56.491 58.000 0.123 0.000 0.946 333 F CB 0.392 39.392 39.000 -0.001 0.000 1.336 333 F HN -0.006 nan 8.300 nan 0.000 0.457 334 V N 2.129 122.447 119.914 0.673 0.000 2.416 334 V HA 0.124 4.245 4.120 0.000 0.000 0.267 334 V C -0.123 176.207 176.094 0.392 0.000 1.007 334 V CA 0.352 62.876 62.300 0.373 0.000 1.102 334 V CB -0.268 31.708 31.823 0.255 0.000 1.035 334 V HN 0.794 nan 8.190 nan 0.000 0.473 335 Q N 5.938 125.814 119.800 0.128 0.000 2.337 335 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 335 Q C -2.637 173.354 176.000 -0.014 0.000 1.043 335 Q CA -1.916 53.968 55.803 0.135 0.000 0.794 335 Q CB 2.695 31.421 28.738 -0.020 0.000 1.281 335 Q HN 0.548 nan 8.270 nan 0.000 0.446 336 P HA 0.240 nan 4.420 nan 0.000 0.271 336 P C -2.439 174.855 177.300 -0.010 0.000 1.216 336 P CA -0.684 62.374 63.100 -0.070 0.000 0.776 336 P CB 0.129 31.783 31.700 -0.077 0.000 0.881 369 L N 2.579 123.849 121.223 0.078 0.000 2.141 369 L HA 0.082 4.422 4.340 0.000 0.000 0.209 369 L C 2.919 179.842 176.870 0.088 0.000 1.094 369 L CA 2.293 57.210 54.840 0.127 0.000 0.763 369 L CB -0.340 41.786 42.059 0.111 0.000 0.908 369 L HN 0.660 nan 8.230 nan 0.000 0.437 370 E N 0.637 120.870 120.200 0.055 0.000 2.153 370 E HA -0.280 4.070 4.350 0.000 0.000 0.194 370 E C 1.442 178.056 176.600 0.024 0.000 0.988 370 E CA 1.644 58.070 56.400 0.043 0.000 0.811 370 E CB -0.465 29.264 29.700 0.048 0.000 0.746 370 E HN 0.799 nan 8.360 nan 0.000 0.466 371 E N 1.393 121.600 120.200 0.012 0.000 2.474 371 E HA 0.002 4.353 4.350 0.000 0.000 0.195 371 E C 1.176 177.739 176.600 -0.062 0.000 1.039 371 E CA 0.865 57.256 56.400 -0.014 0.000 0.881 371 E CB 0.157 29.852 29.700 -0.007 0.000 0.970 371 E HN 0.342 nan 8.360 nan 0.000 0.486 372 T N -1.714 112.791 114.554 -0.081 0.000 2.709 372 T HA 0.136 4.486 4.350 0.000 0.000 0.174 372 T C 1.454 175.989 174.700 -0.275 0.000 0.774 372 T CA -0.134 61.827 62.100 -0.231 0.000 1.309 372 T CB -1.037 67.631 68.868 -0.333 0.000 2.586 372 T HN 0.049 nan 8.240 nan 0.000 0.401 373 F N 1.394 121.263 119.950 -0.136 0.000 2.192 373 F HA 0.007 4.534 4.527 0.000 0.000 0.301 373 F C 2.874 178.498 175.800 -0.292 0.000 1.079 373 F CA 0.691 58.565 58.000 -0.209 0.000 1.303 373 F CB -0.969 37.912 39.000 -0.197 0.000 1.024 373 F HN 0.345 nan 8.300 nan 0.000 0.494 374 c N -0.465 118.125 118.600 -0.016 0.000 2.495 374 c HA -0.003 4.567 4.570 0.000 0.000 0.275 374 c C 2.069 176.076 174.090 -0.138 0.000 1.392 374 c CA 0.930 57.199 56.329 -0.100 0.000 1.766 374 c CB -1.353 41.165 42.510 0.013 0.000 1.933 374 c HN 0.438 nan 8.230 nan 0.000 0.519 375 S N 1.293 116.927 115.700 -0.111 0.000 2.506 375 S HA 0.376 4.846 4.470 0.000 0.000 0.245 375 S C 0.115 174.644 174.600 -0.117 0.000 1.088 375 S CA -0.488 57.662 58.200 -0.084 0.000 1.099 375 S CB -0.802 62.381 63.200 -0.028 0.000 0.805 375 S HN 0.652 nan 8.310 nan 0.000 0.461 376 L N -0.472 120.630 121.223 -0.202 0.000 2.476 376 L HA 0.509 4.849 4.340 0.000 0.000 0.264 376 L C 0.219 177.028 176.870 -0.101 0.000 1.224 376 L CA -1.003 53.730 54.840 -0.178 0.000 0.821 376 L CB 0.473 42.384 42.059 -0.246 0.000 1.101 376 L HN 0.176 nan 8.230 nan 0.000 0.488 377 R N 1.242 121.703 120.500 -0.064 0.000 2.312 377 R HA 0.384 4.725 4.340 0.000 0.000 0.311 377 R C -0.050 176.252 176.300 0.004 0.000 1.004 377 R CA -0.621 55.467 56.100 -0.021 0.000 0.902 377 R CB 1.162 31.451 30.300 -0.017 0.000 1.073 377 R HN 0.751 nan 8.270 nan 0.000 0.457 378 L N 3.445 124.682 121.223 0.024 0.000 2.575 378 L HA 0.248 4.588 4.340 0.000 0.000 0.228 378 L C 0.052 176.930 176.870 0.015 0.000 1.075 378 L CA 1.037 55.898 54.840 0.035 0.000 0.867 378 L CB -0.273 41.818 42.059 0.054 0.000 1.097 378 L HN 0.643 nan 8.230 nan 0.000 0.485 379 K N -0.513 119.892 120.400 0.009 0.000 2.482 379 K HA 0.642 4.962 4.320 0.000 0.000 0.257 379 K C -1.040 175.572 176.600 0.019 0.000 0.969 379 K CA -0.673 55.619 56.287 0.008 0.000 0.842 379 K CB 2.869 35.362 32.500 -0.013 0.000 1.359 379 K HN -0.139 nan 8.250 nan 0.000 0.441 380 E N 0.888 121.108 120.200 0.033 0.000 2.340 380 E HA 0.187 4.537 4.350 0.000 0.000 0.273 380 E C -1.443 175.186 176.600 0.049 0.000 0.891 380 E CA -0.870 55.552 56.400 0.037 0.000 0.757 380 E CB 1.806 31.532 29.700 0.044 0.000 1.231 380 E HN 0.599 nan 8.360 nan 0.000 0.439 381 N N 4.823 123.548 118.700 0.041 0.000 2.420 381 N HA 0.160 4.900 4.740 0.000 0.000 0.249 381 N C -0.014 175.537 175.510 0.069 0.000 1.033 381 N CA 0.103 53.184 53.050 0.052 0.000 0.944 381 N CB 0.818 39.323 38.487 0.030 0.000 1.113 381 N HN 0.670 nan 8.380 nan 0.000 0.502 382 I N 2.446 123.085 120.570 0.116 0.000 4.057 382 I HA 0.173 4.343 4.170 0.000 0.000 0.334 382 I C 1.412 177.589 176.117 0.101 0.000 1.308 382 I CA 0.151 61.513 61.300 0.105 0.000 1.125 382 I CB 0.314 38.397 38.000 0.139 0.000 1.034 382 I HN 0.527 nan 8.210 nan 0.000 0.401 383 G N 0.792 109.678 108.800 0.143 0.000 2.656 383 G HA2 -0.153 3.807 3.960 0.000 0.000 0.211 383 G HA3 -0.153 3.807 3.960 0.000 0.000 0.211 383 G C 0.691 175.644 174.900 0.088 0.000 1.137 383 G CA -0.199 44.989 45.100 0.147 0.000 0.802 383 G HN 0.349 nan 8.290 nan 0.000 0.527 384 N N 2.078 120.813 118.700 0.058 0.000 2.256 384 N HA 0.008 4.748 4.740 0.000 0.000 0.277 384 N C -0.894 174.615 175.510 -0.001 0.000 1.362 384 N CA -1.262 51.804 53.050 0.026 0.000 0.861 384 N CB 1.369 39.864 38.487 0.014 0.000 1.136 384 N HN 0.012 nan 8.380 nan 0.000 0.492 385 P HA -0.154 nan 4.420 nan 0.000 0.217 385 P C 0.237 177.447 177.300 -0.150 0.000 1.148 385 P CA 1.433 64.491 63.100 -0.071 0.000 0.828 385 P CB 0.214 31.872 31.700 -0.070 0.000 0.783 386 E N -0.940 119.190 120.200 -0.116 0.000 2.511 386 E HA -0.093 4.258 4.350 0.000 0.000 0.196 386 E C 1.897 178.440 176.600 -0.095 0.000 1.066 386 E CA 0.290 56.615 56.400 -0.126 0.000 0.871 386 E CB -0.431 29.217 29.700 -0.086 0.000 0.863 386 E HN 0.068 nan 8.360 nan 0.000 0.520 387 R N 1.157 121.614 120.500 -0.072 0.000 2.300 387 R HA 0.233 4.573 4.340 0.000 0.000 0.199 387 R C 0.103 176.373 176.300 -0.051 0.000 0.920 387 R CA 0.284 56.358 56.100 -0.045 0.000 1.046 387 R CB -0.216 30.074 30.300 -0.017 0.000 0.984 387 R HN 0.061 nan 8.270 nan 0.000 0.493 388 A N 0.732 123.501 122.820 -0.085 0.000 2.587 388 A HA -0.020 4.300 4.320 0.000 0.000 0.233 388 A C 0.097 177.659 177.584 -0.036 0.000 1.049 388 A CA 0.697 52.691 52.037 -0.072 0.000 0.754 388 A CB 0.157 19.085 19.000 -0.120 0.000 0.977 388 A HN 0.509 nan 8.150 nan 0.000 0.509 389 D N 0.650 121.038 120.400 -0.019 0.000 2.431 389 D HA 0.159 4.799 4.640 0.000 0.000 0.227 389 D C -0.139 176.166 176.300 0.008 0.000 1.030 389 D CA 0.805 54.800 54.000 -0.007 0.000 0.897 389 D CB 0.232 41.025 40.800 -0.011 0.000 1.058 389 D HN 0.472 nan 8.370 nan 0.000 0.500 390 I N 0.447 121.022 120.570 0.008 0.000 2.441 390 I HA 0.336 4.506 4.170 0.000 0.000 0.295 390 I C -0.952 175.221 176.117 0.093 0.000 0.994 390 I CA -0.751 60.560 61.300 0.018 0.000 1.144 390 I CB 2.115 40.097 38.000 -0.030 0.000 1.314 390 I HN -0.224 nan 8.210 nan 0.000 0.445 391 F N 5.198 125.094 119.950 -0.089 0.000 2.630 391 F HA 0.587 5.115 4.527 0.000 0.000 0.325 391 F C -1.027 174.738 175.800 -0.059 0.000 1.184 391 F CA -0.191 57.753 58.000 -0.094 0.000 1.011 391 F CB 1.555 40.516 39.000 -0.065 0.000 1.268 391 F HN 0.356 nan 8.300 nan 0.000 0.480 392 S N 7.138 122.440 115.700 -0.664 0.000 2.707 392 S HA 0.443 4.913 4.470 0.000 0.000 0.303 392 S C -2.162 171.993 174.600 -0.741 0.000 1.132 392 S CA -1.536 56.279 58.200 -0.641 0.000 1.046 392 S CB 1.776 64.812 63.200 -0.273 0.000 1.004 392 S HN 0.507 nan 8.310 nan 0.000 0.483 393 P HA -0.043 nan 4.420 nan 0.000 0.219 393 P C 1.408 178.658 177.300 -0.084 0.000 1.146 393 P CA 0.536 63.374 63.100 -0.436 0.000 0.808 393 P CB 0.237 31.781 31.700 -0.260 0.000 0.779 394 R N -1.725 118.737 120.500 -0.063 0.000 2.280 394 R HA 0.409 4.749 4.340 0.000 0.000 0.195 394 R C 1.832 178.223 176.300 0.152 0.000 0.935 394 R CA 0.928 57.058 56.100 0.050 0.000 1.033 394 R CB -1.001 29.306 30.300 0.012 0.000 0.964 394 R HN 0.229 nan 8.270 nan 0.000 0.489 395 A N -1.228 121.639 122.820 0.078 0.000 1.944 395 A HA 0.688 5.008 4.320 0.000 0.000 0.209 395 A C 1.114 178.585 177.584 -0.188 0.000 1.328 395 A CA 0.923 52.986 52.037 0.044 0.000 0.693 395 A CB 0.191 19.198 19.000 0.011 0.000 0.994 395 A HN 0.679 nan 8.150 nan 0.000 0.485 396 G N -1.169 107.338 108.800 -0.488 0.000 2.337 396 G HA2 0.466 4.426 3.960 0.000 0.000 0.298 396 G HA3 0.466 4.426 3.960 0.000 0.000 0.298 396 G C -1.273 173.272 174.900 -0.592 0.000 1.335 396 G CA -0.407 44.081 45.100 -1.020 0.000 0.875 396 G HN 0.875 nan 8.290 nan 0.000 0.579 397 R N -1.142 119.048 120.500 -0.517 0.000 2.854 397 R HA 0.897 5.237 4.340 0.000 0.000 0.271 397 R C -1.065 175.055 176.300 -0.300 0.000 0.996 397 R CA -1.029 54.966 56.100 -0.175 0.000 0.961 397 R CB 2.120 32.419 30.300 -0.001 0.000 1.182 397 R HN 0.472 nan 8.270 nan 0.000 0.479 398 I N 0.955 121.417 120.570 -0.180 0.000 2.607 398 I HA 0.276 4.446 4.170 0.000 0.000 0.290 398 I C -0.880 175.191 176.117 -0.077 0.000 1.129 398 I CA -0.751 60.461 61.300 -0.146 0.000 1.042 398 I CB 2.767 40.685 38.000 -0.138 0.000 1.242 398 I HN 0.682 nan 8.210 nan 0.000 0.421 399 S N 2.841 118.501 115.700 -0.067 0.000 2.482 399 S HA 0.609 5.079 4.470 0.000 0.000 0.303 399 S C -0.454 174.137 174.600 -0.015 0.000 1.091 399 S CA -0.586 57.594 58.200 -0.033 0.000 1.057 399 S CB 2.118 65.303 63.200 -0.024 0.000 1.031 399 S HN 0.581 nan 8.310 nan 0.000 0.485 400 T N 2.493 117.048 114.554 0.002 0.000 2.841 400 T HA 0.632 4.982 4.350 0.000 0.000 0.283 400 T C -1.477 173.235 174.700 0.019 0.000 1.000 400 T CA -0.426 61.680 62.100 0.011 0.000 0.977 400 T CB 0.804 69.684 68.868 0.019 0.000 0.979 400 T HN 0.396 nan 8.240 nan 0.000 0.446 401 L N 5.647 126.880 121.223 0.017 0.000 2.356 401 L HA 0.757 5.097 4.340 0.000 0.000 0.277 401 L C -0.623 176.254 176.870 0.013 0.000 0.996 401 L CA -0.192 54.665 54.840 0.028 0.000 0.822 401 L CB 1.330 43.418 42.059 0.049 0.000 1.256 401 L HN 0.914 nan 8.230 nan 0.000 0.413 402 N N 0.654 119.369 118.700 0.025 0.000 3.517 402 N HA 0.292 5.032 4.740 0.000 0.000 0.329 402 N C -0.085 175.416 175.510 -0.016 0.000 1.569 402 N CA -0.165 52.889 53.050 0.006 0.000 0.852 402 N CB 0.228 38.738 38.487 0.039 0.000 1.955 402 N HN 0.148 nan 8.380 nan 0.000 0.555 403 S N -1.431 114.215 115.700 -0.090 0.000 2.474 403 S HA -0.077 4.393 4.470 0.000 0.000 0.235 403 S C 0.807 175.281 174.600 -0.210 0.000 0.997 403 S CA 0.854 58.959 58.200 -0.159 0.000 0.949 403 S CB -0.752 62.317 63.200 -0.219 0.000 0.766 403 S HN 0.559 nan 8.310 nan 0.000 0.517 404 H N 1.310 120.378 119.070 -0.003 0.000 2.559 404 H HA 0.133 4.689 4.556 0.000 0.000 0.273 404 H C 1.473 176.797 175.328 -0.007 0.000 1.000 404 H CA 0.968 57.011 56.048 -0.008 0.000 1.195 404 H CB -0.069 29.685 29.762 -0.015 0.000 1.368 404 H HN 0.505 nan 8.280 nan 0.000 0.592 405 N N -0.738 118.005 118.700 0.072 0.000 2.612 405 N HA 0.089 4.830 4.740 0.000 0.000 0.224 405 N C -0.661 174.861 175.510 0.020 0.000 1.051 405 N CA -0.178 52.899 53.050 0.045 0.000 0.889 405 N CB 0.896 39.409 38.487 0.044 0.000 1.449 405 N HN -0.033 nan 8.380 nan 0.000 0.442 406 L N 2.334 123.564 121.223 0.011 0.000 2.318 406 L HA 0.505 4.845 4.340 0.000 0.000 0.277 406 L C -2.227 174.640 176.870 -0.004 0.000 1.008 406 L CA -2.421 52.424 54.840 0.007 0.000 0.846 406 L CB 1.407 43.478 42.059 0.019 0.000 1.220 406 L HN -0.097 nan 8.230 nan 0.000 0.423 407 P HA -0.173 nan 4.420 nan 0.000 0.216 407 P C 1.771 179.079 177.300 0.012 0.000 1.153 407 P CA 1.452 64.541 63.100 -0.018 0.000 0.858 407 P CB 0.251 31.930 31.700 -0.036 0.000 0.789 408 I N -1.037 119.551 120.570 0.031 0.000 2.567 408 I HA -0.179 3.991 4.170 0.000 0.000 0.257 408 I C 1.608 177.798 176.117 0.121 0.000 1.184 408 I CA 0.997 62.351 61.300 0.089 0.000 1.451 408 I CB -0.179 37.872 38.000 0.086 0.000 1.089 408 I HN -0.108 nan 8.210 nan 0.000 0.441 409 L N 0.353 121.611 121.223 0.058 0.000 2.456 409 L HA -0.170 4.171 4.340 0.000 0.000 0.224 409 L C 2.537 179.425 176.870 0.031 0.000 1.148 409 L CA 0.725 55.583 54.840 0.030 0.000 0.825 409 L CB -0.686 41.370 42.059 -0.005 0.000 0.937 409 L HN 0.330 nan 8.230 nan 0.000 0.450 410 R N 0.372 120.903 120.500 0.052 0.000 2.055 410 R HA -0.202 4.138 4.340 0.000 0.000 0.228 410 R C 2.428 178.812 176.300 0.139 0.000 1.143 410 R CA 1.436 57.571 56.100 0.057 0.000 0.945 410 R CB -0.464 29.859 30.300 0.039 0.000 0.841 410 R HN 0.128 nan 8.270 nan 0.000 0.429 411 F N 1.724 121.697 119.950 0.039 0.000 2.063 411 F HA -0.218 4.309 4.527 0.000 0.000 0.298 411 F C 1.758 177.650 175.800 0.153 0.000 1.109 411 F CA 1.813 59.864 58.000 0.085 0.000 1.212 411 F CB -0.436 38.587 39.000 0.038 0.000 0.973 411 F HN 0.040 nan 8.300 nan 0.000 0.480 412 L N 0.086 121.267 121.223 -0.070 0.000 2.291 412 L HA -0.073 4.267 4.340 0.000 0.000 0.214 412 L C 0.809 177.686 176.870 0.012 0.000 1.120 412 L CA 0.910 55.670 54.840 -0.134 0.000 0.799 412 L CB -0.620 41.411 42.059 -0.047 0.000 0.925 412 L HN 0.172 nan 8.230 nan 0.000 0.446 413 R N -0.348 120.157 120.500 0.009 0.000 3.333 413 R HA -0.182 4.158 4.340 0.000 0.000 0.256 413 R C -0.945 175.316 176.300 -0.066 0.000 1.010 413 R CA 0.159 56.255 56.100 -0.006 0.000 0.680 413 R CB -2.036 28.274 30.300 0.017 0.000 1.102 413 R HN 0.109 nan 8.270 nan 0.000 0.440 414 L N -0.412 120.742 121.223 -0.115 0.000 2.333 414 L HA 0.654 4.994 4.340 0.000 0.000 0.263 414 L C 0.212 176.945 176.870 -0.228 0.000 1.014 414 L CA -0.707 53.975 54.840 -0.263 0.000 0.820 414 L CB 2.435 44.344 42.059 -0.250 0.000 1.352 414 L HN 0.200 nan 8.230 nan 0.000 0.421 415 S N -0.126 115.380 115.700 -0.322 0.000 2.661 415 S HA 1.002 5.472 4.470 0.000 0.000 0.285 415 S C -0.973 173.461 174.600 -0.277 0.000 1.138 415 S CA -0.309 57.764 58.200 -0.212 0.000 0.855 415 S CB 2.189 65.300 63.200 -0.147 0.000 1.136 415 S HN 0.848 nan 8.310 nan 0.000 0.484 416 A N 0.648 123.371 122.820 -0.162 0.000 2.552 416 A HA 0.932 5.252 4.320 0.000 0.000 0.288 416 A C -1.460 176.044 177.584 -0.134 0.000 1.193 416 A CA -0.603 51.311 52.037 -0.205 0.000 0.713 416 A CB 1.754 20.721 19.000 -0.055 0.000 1.305 416 A HN 0.771 nan 8.150 nan 0.000 0.424 417 E N -0.025 120.058 120.200 -0.195 0.000 2.378 417 E HA 0.462 4.812 4.350 0.000 0.000 0.283 417 E C -1.795 174.729 176.600 -0.127 0.000 0.979 417 E CA -0.694 55.660 56.400 -0.077 0.000 0.795 417 E CB 1.547 31.270 29.700 0.038 0.000 1.221 417 E HN 0.489 nan 8.360 nan 0.000 0.428 418 R N 2.144 122.560 120.500 -0.139 0.000 2.502 418 R HA 0.599 4.939 4.340 0.000 0.000 0.300 418 R C -1.092 174.953 176.300 -0.425 0.000 0.984 418 R CA -0.372 55.546 56.100 -0.302 0.000 0.882 418 R CB 1.511 31.720 30.300 -0.152 0.000 1.180 418 R HN 0.638 nan 8.270 nan 0.000 0.444 419 G N 2.088 110.321 108.800 -0.946 0.000 2.481 419 G HA2 0.591 4.552 3.960 0.000 0.000 0.315 419 G HA3 0.591 4.552 3.960 0.000 0.000 0.315 419 G C -1.828 172.827 174.900 -0.408 0.000 1.231 419 G CA -0.253 44.468 45.100 -0.631 0.000 0.968 419 G HN 0.335 nan 8.290 nan 0.000 0.482 420 F N 1.632 121.368 119.950 -0.357 0.000 2.577 420 F HA 0.611 5.138 4.527 0.000 0.000 0.344 420 F C -1.579 173.963 175.800 -0.431 0.000 1.145 420 F CA -2.569 55.289 58.000 -0.236 0.000 0.996 420 F CB 1.023 39.925 39.000 -0.163 0.000 1.248 420 F HN 0.269 nan 8.300 nan 0.000 0.447 421 F N 5.720 125.891 119.950 0.369 0.000 2.410 421 F HA 0.408 4.935 4.527 0.000 0.000 0.349 421 F C -0.213 175.733 175.800 0.243 0.000 1.117 421 F CA -0.355 57.744 58.000 0.165 0.000 1.104 421 F CB 0.678 39.881 39.000 0.337 0.000 1.122 421 F HN 0.288 nan 8.300 nan 0.000 0.483 422 Y N 1.433 121.927 120.300 0.323 0.000 2.260 422 Y HA 0.231 4.782 4.550 0.000 0.000 0.339 422 Y C 0.719 176.784 175.900 0.275 0.000 1.317 422 Y CA -1.490 56.748 58.100 0.231 0.000 1.514 422 Y CB 0.237 38.719 38.460 0.037 0.000 1.382 422 Y HN 0.468 nan 8.280 nan 0.000 0.581 423 R N 1.787 122.518 120.500 0.384 0.000 2.537 423 R HA -0.139 4.201 4.340 0.000 0.000 0.281 423 R C 0.090 176.519 176.300 0.215 0.000 0.988 423 R CA 0.878 57.136 56.100 0.263 0.000 1.077 423 R CB -0.482 29.933 30.300 0.192 0.000 0.932 423 R HN 0.963 nan 8.270 nan 0.000 0.409 424 N N 0.743 119.548 118.700 0.174 0.000 2.857 424 N HA -0.170 4.570 4.740 0.000 0.000 0.242 424 N C 0.214 175.812 175.510 0.146 0.000 0.983 424 N CA 1.098 54.224 53.050 0.126 0.000 0.934 424 N CB -0.788 37.757 38.487 0.095 0.000 1.115 424 N HN 0.892 nan 8.380 nan 0.000 0.593 425 G N 0.851 109.791 108.800 0.235 0.000 2.432 425 G HA2 0.422 4.382 3.960 0.000 0.000 0.239 425 G HA3 0.422 4.382 3.960 0.000 0.000 0.239 425 G C 0.103 175.137 174.900 0.224 0.000 1.291 425 G CA -0.094 45.194 45.100 0.313 0.000 0.863 425 G HN 0.272 nan 8.290 nan 0.000 0.560 426 I N 1.594 122.284 120.570 0.199 0.000 2.378 426 I HA 0.122 4.293 4.170 0.000 0.000 0.291 426 I C -0.777 175.414 176.117 0.124 0.000 0.992 426 I CA -0.971 60.371 61.300 0.070 0.000 1.154 426 I CB 1.699 39.748 38.000 0.081 0.000 1.315 426 I HN 0.374 nan 8.210 nan 0.000 0.448 427 Y N 6.299 126.405 120.300 -0.323 0.000 2.531 427 Y HA 0.125 4.675 4.550 0.000 0.000 0.347 427 Y C 0.894 176.832 175.900 0.063 0.000 1.024 427 Y CA -0.461 57.547 58.100 -0.153 0.000 1.306 427 Y CB 0.621 38.854 38.460 -0.378 0.000 1.149 427 Y HN 0.598 nan 8.280 nan 0.000 0.527 428 S N 9.084 125.086 115.700 0.504 0.000 2.573 428 S HA 0.038 4.508 4.470 0.000 0.000 0.297 428 S C -2.362 172.410 174.600 0.288 0.000 1.280 428 S CA -1.044 57.344 58.200 0.313 0.000 1.061 428 S CB -0.043 63.325 63.200 0.280 0.000 0.812 428 S HN 0.518 nan 8.310 nan 0.000 0.500 429 P HA 0.086 nan 4.420 nan 0.000 0.262 429 P C -0.573 176.816 177.300 0.147 0.000 1.182 429 P CA 0.583 63.718 63.100 0.058 0.000 0.761 429 P CB 0.149 31.875 31.700 0.044 0.000 0.795 430 H N 1.136 120.220 119.070 0.023 0.000 2.948 430 H HA 0.514 5.070 4.556 0.000 0.000 0.315 430 H C -1.670 173.744 175.328 0.145 0.000 1.360 430 H CA -0.989 55.084 56.048 0.042 0.000 1.125 430 H CB 0.537 30.255 29.762 -0.074 0.000 1.844 430 H HN 0.578 nan 8.280 nan 0.000 0.529 431 W N 1.072 122.407 121.300 0.058 0.000 2.844 431 W HA 0.535 5.195 4.660 -0.000 0.000 0.340 431 W C -1.351 175.205 176.519 0.062 0.000 1.093 431 W CA -0.974 56.362 57.345 -0.014 0.000 1.212 431 W CB 1.011 30.425 29.460 -0.076 0.000 1.422 431 W HN 0.350 nan 8.180 nan 0.000 0.515 432 N N 2.688 121.485 118.700 0.162 0.000 2.442 432 N HA 0.018 4.758 4.740 0.000 0.000 0.265 432 N C 0.783 176.251 175.510 -0.070 0.000 1.138 432 N CA 0.008 53.039 53.050 -0.032 0.000 0.956 432 N CB 2.214 40.686 38.487 -0.025 0.000 1.067 432 N HN 0.501 nan 8.380 nan 0.000 0.474 433 V N 2.367 122.050 119.914 -0.385 0.000 2.488 433 V HA -0.151 3.969 4.120 0.000 0.000 0.246 433 V C 1.507 177.416 176.094 -0.308 0.000 1.046 433 V CA 1.426 63.503 62.300 -0.373 0.000 1.053 433 V CB -0.276 30.965 31.823 -0.970 0.000 0.679 433 V HN 0.745 nan 8.190 nan 0.000 0.458 434 N N -0.478 117.987 118.700 -0.392 0.000 2.241 434 N HA 0.465 5.205 4.740 0.000 0.000 0.238 434 N C -0.343 175.046 175.510 -0.202 0.000 1.244 434 N CA 0.674 53.575 53.050 -0.248 0.000 0.880 434 N CB 1.225 39.590 38.487 -0.203 0.000 1.179 434 N HN 0.386 nan 8.380 nan 0.000 0.513 435 A N -0.354 122.327 122.820 -0.231 0.000 2.564 435 A HA 0.529 4.849 4.320 0.000 0.000 0.291 435 A C -1.699 175.718 177.584 -0.278 0.000 1.102 435 A CA -0.721 51.170 52.037 -0.244 0.000 0.660 435 A CB 0.915 19.803 19.000 -0.186 0.000 1.283 435 A HN 0.253 nan 8.150 nan 0.000 0.430 436 H N 0.802 119.821 119.070 -0.085 0.000 2.472 436 H HA 0.630 5.187 4.556 0.000 0.000 0.335 436 H C -0.066 175.196 175.328 -0.110 0.000 1.136 436 H CA 0.382 56.379 56.048 -0.086 0.000 1.264 436 H CB 1.668 31.390 29.762 -0.066 0.000 1.486 436 H HN 0.715 nan 8.280 nan 0.000 0.517 437 S N 1.167 116.872 115.700 0.008 0.000 2.472 437 S HA 0.458 4.928 4.470 0.000 0.000 0.303 437 S C -0.212 174.302 174.600 -0.144 0.000 1.099 437 S CA -0.947 57.209 58.200 -0.073 0.000 1.077 437 S CB 1.654 64.788 63.200 -0.111 0.000 1.031 437 S HN 0.285 nan 8.310 nan 0.000 0.487 438 V N 3.022 122.853 119.914 -0.138 0.000 2.328 438 V HA 0.393 4.513 4.120 0.000 0.000 0.278 438 V C -0.388 175.524 176.094 -0.304 0.000 1.021 438 V CA -0.682 61.466 62.300 -0.254 0.000 0.838 438 V CB 1.024 32.755 31.823 -0.153 0.000 0.999 438 V HN 0.810 nan 8.190 nan 0.000 0.447 439 V N 5.601 125.177 119.914 -0.563 0.000 2.370 439 V HA 0.354 4.474 4.120 0.000 0.000 0.283 439 V C -0.746 175.157 176.094 -0.317 0.000 1.023 439 V CA -0.741 61.216 62.300 -0.572 0.000 0.857 439 V CB 1.382 32.504 31.823 -1.168 0.000 0.985 439 V HN 0.772 nan 8.190 nan 0.000 0.443 440 Y N 4.925 125.168 120.300 -0.095 0.000 2.342 440 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 440 Y C 0.005 176.006 175.900 0.169 0.000 0.965 440 Y CA -0.817 57.327 58.100 0.074 0.000 1.159 440 Y CB 1.511 40.082 38.460 0.184 0.000 1.157 440 Y HN 0.446 nan 8.280 nan 0.000 0.486 441 V N 9.018 128.730 119.914 -0.338 0.000 2.403 441 V HA -0.038 4.082 4.120 0.000 0.000 0.265 441 V C 1.347 177.163 176.094 -0.464 0.000 1.034 441 V CA 0.505 62.666 62.300 -0.231 0.000 1.036 441 V CB -0.270 31.602 31.823 0.081 0.000 1.032 441 V HN 0.919 nan 8.190 nan 0.000 0.478 442 I N 3.127 123.579 120.570 -0.198 0.000 2.333 442 I HA 0.059 4.230 4.170 0.000 0.000 0.246 442 I C 1.282 177.383 176.117 -0.026 0.000 1.106 442 I CA 1.039 62.328 61.300 -0.019 0.000 1.411 442 I CB 0.026 38.075 38.000 0.082 0.000 1.082 442 I HN 0.585 nan 8.210 nan 0.000 0.420 443 R N -0.717 119.745 120.500 -0.064 0.000 2.690 443 R HA 0.473 4.813 4.340 0.000 0.000 0.269 443 R C -0.457 175.874 176.300 0.051 0.000 1.037 443 R CA 0.175 56.265 56.100 -0.017 0.000 0.877 443 R CB 1.496 31.756 30.300 -0.067 0.000 1.255 443 R HN 0.252 nan 8.270 nan 0.000 0.467 444 G N 1.802 110.670 108.800 0.113 0.000 2.593 444 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 444 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 444 G C -1.361 173.709 174.900 0.284 0.000 1.312 444 G CA 0.024 45.248 45.100 0.206 0.000 0.896 444 G HN 1.065 nan 8.290 nan 0.000 0.574 445 N N -0.372 118.521 118.700 0.321 0.000 2.823 445 N HA 0.795 5.535 4.740 0.000 0.000 0.251 445 N C -0.739 174.697 175.510 -0.123 0.000 1.392 445 N CA 0.115 53.264 53.050 0.166 0.000 0.864 445 N CB 1.540 40.071 38.487 0.073 0.000 1.481 445 N HN 2.448 nan 8.380 nan 0.000 0.508 446 A N 0.356 122.949 122.820 -0.378 0.000 2.605 446 A HA 0.569 4.889 4.320 0.000 0.000 0.294 446 A C -1.419 175.916 177.584 -0.415 0.000 1.062 446 A CA -0.738 50.932 52.037 -0.611 0.000 0.682 446 A CB 1.710 19.816 19.000 -1.490 0.000 1.278 446 A HN 0.560 nan 8.150 nan 0.000 0.410 447 R N 1.309 121.611 120.500 -0.329 0.000 2.202 447 R HA 0.538 4.878 4.340 0.000 0.000 0.334 447 R C -1.189 174.928 176.300 -0.306 0.000 1.036 447 R CA -0.068 55.879 56.100 -0.254 0.000 0.878 447 R CB 0.447 30.643 30.300 -0.172 0.000 1.067 447 R HN 0.534 nan 8.270 nan 0.000 0.457 448 V N 5.105 124.817 119.914 -0.335 0.000 2.581 448 V HA 0.436 4.556 4.120 0.000 0.000 0.303 448 V C -0.148 175.781 176.094 -0.275 0.000 1.041 448 V CA -0.731 61.347 62.300 -0.370 0.000 0.907 448 V CB 2.090 33.544 31.823 -0.615 0.000 0.994 448 V HN 0.628 nan 8.190 nan 0.000 0.442 449 Q N 2.786 122.453 119.800 -0.222 0.000 2.305 449 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 449 Q C -1.708 174.210 176.000 -0.137 0.000 1.046 449 Q CA -0.627 55.079 55.803 -0.162 0.000 0.798 449 Q CB 3.047 31.707 28.738 -0.129 0.000 1.286 449 Q HN 0.531 nan 8.270 nan 0.000 0.435 450 V N 2.484 122.341 119.914 -0.095 0.000 2.487 450 V HA 0.496 4.616 4.120 0.000 0.000 0.298 450 V C -0.505 175.586 176.094 -0.004 0.000 1.028 450 V CA -0.707 61.568 62.300 -0.041 0.000 0.860 450 V CB 1.971 33.791 31.823 -0.007 0.000 0.991 450 V HN 0.521 nan 8.190 nan 0.000 0.427 451 V N 5.093 125.006 119.914 -0.001 0.000 2.487 451 V HA 0.454 4.574 4.120 0.000 0.000 0.298 451 V C 0.009 176.039 176.094 -0.107 0.000 1.028 451 V CA -0.821 61.454 62.300 -0.042 0.000 0.860 451 V CB 1.888 33.662 31.823 -0.082 0.000 0.991 451 V HN 1.062 nan 8.190 nan 0.000 0.427 452 N N 3.886 122.506 118.700 -0.134 0.000 2.431 452 N HA 0.151 4.892 4.740 0.000 0.000 0.289 452 N C 0.957 176.270 175.510 -0.328 0.000 1.277 452 N CA -0.435 52.388 53.050 -0.379 0.000 0.972 452 N CB 0.317 38.709 38.487 -0.159 0.000 1.143 452 N HN 0.641 nan 8.380 nan 0.000 0.578 453 E N -0.952 119.050 120.200 -0.330 0.000 2.511 453 E HA -0.068 4.282 4.350 0.000 0.000 0.196 453 E C -0.265 176.234 176.600 -0.168 0.000 1.066 453 E CA 0.493 56.739 56.400 -0.255 0.000 0.871 453 E CB -0.521 29.040 29.700 -0.232 0.000 0.863 453 E HN 0.526 nan 8.360 nan 0.000 0.520 454 N N 0.912 119.532 118.700 -0.133 0.000 2.373 454 N HA 0.060 4.801 4.740 0.000 0.000 0.181 454 N C 0.997 176.456 175.510 -0.086 0.000 1.082 454 N CA 1.070 54.065 53.050 -0.092 0.000 0.885 454 N CB 0.904 39.352 38.487 -0.065 0.000 0.977 454 N HN 0.438 nan 8.380 nan 0.000 0.462 455 G N 1.098 109.836 108.800 -0.102 0.000 2.131 455 G HA2 -0.166 3.795 3.960 0.000 0.000 0.201 455 G HA3 -0.166 3.795 3.960 0.000 0.000 0.201 455 G C -1.018 173.841 174.900 -0.068 0.000 1.000 455 G CA -0.364 44.684 45.100 -0.088 0.000 0.680 455 G HN 0.219 nan 8.290 nan 0.000 0.514 456 D N 0.562 120.924 120.400 -0.064 0.000 2.217 456 D HA 0.595 5.235 4.640 0.000 0.000 0.243 456 D C 0.459 176.736 176.300 -0.038 0.000 1.054 456 D CA 0.329 54.303 54.000 -0.044 0.000 0.838 456 D CB 1.708 42.489 40.800 -0.032 0.000 1.162 456 D HN 0.573 nan 8.370 nan 0.000 0.472 457 A N 2.334 125.131 122.820 -0.037 0.000 2.350 457 A HA 0.281 4.601 4.320 0.000 0.000 0.293 457 A C 1.337 178.906 177.584 -0.024 0.000 1.231 457 A CA -0.472 51.543 52.037 -0.037 0.000 0.883 457 A CB -0.494 18.475 19.000 -0.051 0.000 1.133 457 A HN 0.689 nan 8.150 nan 0.000 0.533 458 I N 0.670 121.238 120.570 -0.004 0.000 3.603 458 I HA 0.341 4.511 4.170 0.000 0.000 0.297 458 I C 0.053 176.163 176.117 -0.012 0.000 1.269 458 I CA 0.155 61.458 61.300 0.005 0.000 1.361 458 I CB 0.066 38.089 38.000 0.039 0.000 1.063 458 I HN 0.427 nan 8.210 nan 0.000 0.448 459 L N 1.407 122.610 121.223 -0.035 0.000 2.362 459 L HA 0.675 5.015 4.340 0.000 0.000 0.271 459 L C -1.750 175.062 176.870 -0.098 0.000 1.002 459 L CA -0.139 54.659 54.840 -0.071 0.000 0.818 459 L CB 1.788 43.787 42.059 -0.100 0.000 1.298 459 L HN 0.043 nan 8.230 nan 0.000 0.420 460 D N 3.812 124.149 120.400 -0.105 0.000 2.354 460 D HA 0.351 4.991 4.640 0.000 0.000 0.230 460 D C -1.685 174.545 176.300 -0.116 0.000 1.361 460 D CA 0.005 53.937 54.000 -0.113 0.000 0.992 460 D CB 1.063 41.815 40.800 -0.080 0.000 1.409 460 D HN 0.721 nan 8.370 nan 0.000 0.573 461 Q N 1.888 121.594 119.800 -0.157 0.000 2.647 461 Q HA 0.222 4.562 4.340 0.000 0.000 0.283 461 Q C -1.516 174.380 176.000 -0.174 0.000 0.943 461 Q CA -0.629 55.089 55.803 -0.142 0.000 0.813 461 Q CB 1.535 30.192 28.738 -0.135 0.000 1.477 461 Q HN 0.175 nan 8.270 nan 0.000 0.393 462 E N 2.100 122.224 120.200 -0.126 0.000 2.035 462 E HA 0.228 4.578 4.350 0.000 0.000 0.271 462 E C -0.014 176.528 176.600 -0.098 0.000 0.953 462 E CA -0.207 56.117 56.400 -0.127 0.000 0.777 462 E CB 1.281 30.934 29.700 -0.078 0.000 1.104 462 E HN 0.491 nan 8.360 nan 0.000 0.408 463 V N 0.963 120.793 119.914 -0.140 0.000 3.003 463 V HA 0.307 4.427 4.120 0.000 0.000 0.305 463 V C 0.023 176.157 176.094 0.067 0.000 1.078 463 V CA -0.550 61.725 62.300 -0.041 0.000 1.083 463 V CB 1.249 33.019 31.823 -0.089 0.000 1.039 463 V HN 0.429 nan 8.190 nan 0.000 0.481 464 Q N 0.872 120.747 119.800 0.124 0.000 2.397 464 Q HA 0.366 4.707 4.340 0.000 0.000 0.275 464 Q C -0.764 175.311 176.000 0.124 0.000 1.090 464 Q CA -0.813 55.062 55.803 0.120 0.000 0.809 464 Q CB 1.886 30.677 28.738 0.089 0.000 1.362 464 Q HN 0.895 nan 8.270 nan 0.000 0.431 465 Q N 0.240 120.103 119.800 0.106 0.000 3.237 465 Q HA -0.182 4.159 4.340 0.000 0.000 0.397 465 Q C 0.748 176.775 176.000 0.045 0.000 1.085 465 Q CA 2.246 58.083 55.803 0.056 0.000 1.207 465 Q CB 0.016 28.794 28.738 0.068 0.000 1.109 465 Q HN 1.000 nan 8.270 nan 0.000 0.476 466 G N 3.091 111.859 108.800 -0.054 0.000 2.184 466 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 466 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 466 G C 0.123 175.163 174.900 0.232 0.000 0.975 466 G CA 0.673 45.815 45.100 0.071 0.000 0.642 466 G HN 0.595 nan 8.290 nan 0.000 0.536 467 Q N -0.794 119.100 119.800 0.156 0.000 2.221 467 Q HA 0.778 5.118 4.340 0.000 0.000 0.242 467 Q C -0.127 176.075 176.000 0.336 0.000 0.940 467 Q CA -0.553 55.453 55.803 0.339 0.000 0.896 467 Q CB 2.065 30.965 28.738 0.270 0.000 1.226 467 Q HN 0.414 nan 8.270 nan 0.000 0.463 468 L N 2.284 123.748 121.223 0.402 0.000 2.381 468 L HA 0.687 5.027 4.340 0.000 0.000 0.268 468 L C -1.567 175.396 176.870 0.154 0.000 0.997 468 L CA -0.686 54.217 54.840 0.106 0.000 0.818 468 L CB 1.055 42.871 42.059 -0.404 0.000 1.310 468 L HN 0.701 nan 8.230 nan 0.000 0.416 469 F N 2.757 122.659 119.950 -0.081 0.000 2.685 469 F HA 0.751 5.278 4.527 0.000 0.000 0.315 469 F C -1.558 174.128 175.800 -0.189 0.000 1.126 469 F CA -1.149 56.780 58.000 -0.120 0.000 0.950 469 F CB 1.160 40.126 39.000 -0.057 0.000 1.360 469 F HN 0.153 nan 8.300 nan 0.000 0.469 470 I N 2.086 122.613 120.570 -0.073 0.000 2.465 470 I HA 0.524 4.694 4.170 0.000 0.000 0.291 470 I C -1.253 174.841 176.117 -0.037 0.000 1.014 470 I CA -1.250 59.928 61.300 -0.203 0.000 1.093 470 I CB 2.243 40.045 38.000 -0.331 0.000 1.267 470 I HN 0.480 nan 8.210 nan 0.000 0.431 471 V N 7.490 127.366 119.914 -0.064 0.000 2.326 471 V HA 0.320 4.440 4.120 0.000 0.000 0.281 471 V C -2.312 173.767 176.094 -0.026 0.000 1.015 471 V CA -1.824 60.466 62.300 -0.016 0.000 0.823 471 V CB 1.085 32.913 31.823 0.008 0.000 1.009 471 V HN 0.535 nan 8.190 nan 0.000 0.436 472 P HA 0.080 nan 4.420 nan 0.000 0.272 472 P C -0.132 177.191 177.300 0.039 0.000 1.223 472 P CA -0.271 62.821 63.100 -0.012 0.000 0.784 472 P CB 0.473 31.817 31.700 -0.592 0.000 0.923 473 Q N 2.352 122.147 119.800 -0.010 0.000 2.326 473 Q HA -0.181 4.160 4.340 0.000 0.000 0.314 473 Q C 0.352 176.434 176.000 0.135 0.000 1.091 473 Q CA 1.050 56.783 55.803 -0.117 0.000 0.974 473 Q CB -0.601 27.913 28.738 -0.373 0.000 1.220 473 Q HN 0.485 nan 8.270 nan 0.000 0.398 474 N N 0.788 119.577 118.700 0.149 0.000 2.900 474 N HA -0.242 4.498 4.740 0.000 0.000 0.240 474 N C -1.089 174.477 175.510 0.092 0.000 0.953 474 N CA 0.633 53.774 53.050 0.151 0.000 0.950 474 N CB -0.845 37.654 38.487 0.021 0.000 1.102 474 N HN 0.602 nan 8.380 nan 0.000 0.593 475 H N 0.217 119.284 119.070 -0.005 0.000 2.610 475 H HA 0.419 4.975 4.556 0.000 0.000 0.336 475 H C 1.008 176.316 175.328 -0.034 0.000 1.087 475 H CA 0.726 56.749 56.048 -0.041 0.000 1.405 475 H CB 0.893 30.638 29.762 -0.028 0.000 1.460 475 H HN 0.237 nan 8.280 nan 0.000 0.538 476 G N 1.532 110.324 108.800 -0.013 0.000 2.442 476 G HA2 0.400 4.360 3.960 0.000 0.000 0.249 476 G HA3 0.400 4.360 3.960 0.000 0.000 0.249 476 G C -0.811 174.021 174.900 -0.114 0.000 1.263 476 G CA -0.230 44.845 45.100 -0.042 0.000 0.846 476 G HN 0.558 nan 8.290 nan 0.000 0.555 477 V N 3.633 123.388 119.914 -0.264 0.000 2.851 477 V HA 0.717 4.837 4.120 0.000 0.000 0.307 477 V C -1.041 174.825 176.094 -0.381 0.000 1.129 477 V CA -0.938 61.154 62.300 -0.347 0.000 0.932 477 V CB 1.787 33.367 31.823 -0.406 0.000 1.024 477 V HN 0.750 nan 8.190 nan 0.000 0.426 478 I N 4.951 125.372 120.570 -0.248 0.000 2.608 478 I HA 0.656 4.827 4.170 0.000 0.000 0.295 478 I C -0.929 175.069 176.117 -0.199 0.000 1.049 478 I CA -0.274 60.916 61.300 -0.183 0.000 1.063 478 I CB 2.140 40.071 38.000 -0.114 0.000 1.248 478 I HN 0.772 nan 8.210 nan 0.000 0.424 479 Q N 6.021 125.714 119.800 -0.178 0.000 2.271 479 Q HA 0.377 4.718 4.340 0.000 0.000 0.268 479 Q C -1.551 174.307 176.000 -0.236 0.000 1.021 479 Q CA -0.638 55.018 55.803 -0.246 0.000 0.802 479 Q CB 2.584 31.170 28.738 -0.252 0.000 1.282 479 Q HN 0.526 nan 8.270 nan 0.000 0.431 480 Q N 1.687 121.335 119.800 -0.252 0.000 2.333 480 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 480 Q C -1.179 174.690 176.000 -0.218 0.000 1.007 480 Q CA -0.521 55.174 55.803 -0.180 0.000 0.810 480 Q CB 1.574 30.253 28.738 -0.098 0.000 1.264 480 Q HN 0.780 nan 8.270 nan 0.000 0.452 481 A N 3.048 125.800 122.820 -0.114 0.000 2.483 481 A HA 0.481 4.801 4.320 0.000 0.000 0.238 481 A C 0.646 178.245 177.584 0.025 0.000 1.070 481 A CA 0.515 52.551 52.037 -0.001 0.000 0.770 481 A CB 0.184 19.359 19.000 0.292 0.000 1.008 481 A HN 0.945 nan 8.150 nan 0.000 0.497 482 G N 0.156 108.981 108.800 0.042 0.000 2.514 482 G HA2 0.190 4.151 3.960 0.000 0.000 0.245 482 G HA3 0.190 4.151 3.960 0.000 0.000 0.245 482 G C 0.743 175.707 174.900 0.106 0.000 1.488 482 G CA 0.399 45.530 45.100 0.052 0.000 1.063 482 G HN 0.730 nan 8.290 nan 0.000 0.557 483 N N -0.679 118.079 118.700 0.097 0.000 2.395 483 N HA -0.037 4.703 4.740 0.000 0.000 0.175 483 N C 2.094 177.687 175.510 0.139 0.000 1.029 483 N CA 0.604 53.717 53.050 0.105 0.000 0.897 483 N CB 0.167 38.700 38.487 0.076 0.000 0.991 483 N HN 0.368 nan 8.380 nan 0.000 0.441 484 Q N -0.017 119.875 119.800 0.153 0.000 2.403 484 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 484 Q C 0.985 177.148 176.000 0.273 0.000 0.932 484 Q CA 0.413 56.328 55.803 0.186 0.000 0.945 484 Q CB -0.419 28.409 28.738 0.150 0.000 1.045 484 Q HN 0.184 nan 8.270 nan 0.000 0.511 485 G N 1.598 110.582 108.800 0.307 0.000 2.632 485 G HA2 -0.198 3.762 3.960 0.000 0.000 0.224 485 G HA3 -0.198 3.762 3.960 0.000 0.000 0.224 485 G C -1.134 174.051 174.900 0.476 0.000 1.341 485 G CA -0.245 45.120 45.100 0.441 0.000 0.880 485 G HN 0.340 nan 8.290 nan 0.000 0.566 486 F N 1.280 121.406 119.950 0.293 0.000 2.749 486 F HA 0.575 5.102 4.527 0.000 0.000 0.339 486 F C -0.867 175.043 175.800 0.184 0.000 1.211 486 F CA -0.782 57.353 58.000 0.226 0.000 1.099 486 F CB 1.423 40.595 39.000 0.286 0.000 1.359 486 F HN 0.605 nan 8.300 nan 0.000 0.549 487 E N 6.193 126.155 120.200 -0.396 0.000 2.187 487 E HA 0.497 4.847 4.350 0.000 0.000 0.268 487 E C -1.628 174.670 176.600 -0.502 0.000 0.896 487 E CA -0.859 55.237 56.400 -0.507 0.000 0.766 487 E CB 2.481 31.845 29.700 -0.560 0.000 1.142 487 E HN 0.529 nan 8.360 nan 0.000 0.408 488 Y N 0.254 120.297 120.300 -0.429 0.000 2.609 488 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 488 Y C -1.555 174.293 175.900 -0.086 0.000 1.058 488 Y CA -1.757 56.172 58.100 -0.285 0.000 1.055 488 Y CB 1.132 39.374 38.460 -0.363 0.000 1.292 488 Y HN 0.487 nan 8.280 nan 0.000 0.476 489 F N 1.994 121.901 119.950 -0.071 0.000 2.482 489 F HA 0.897 5.424 4.527 0.000 0.000 0.331 489 F C -0.959 174.894 175.800 0.089 0.000 1.115 489 F CA -0.944 56.931 58.000 -0.210 0.000 0.955 489 F CB 1.349 40.021 39.000 -0.546 0.000 1.136 489 F HN 0.905 nan 8.300 nan 0.000 0.452 490 A N 6.229 128.681 122.820 -0.613 0.000 2.342 490 A HA 0.629 4.949 4.320 0.000 0.000 0.323 490 A C -1.966 175.148 177.584 -0.784 0.000 1.125 490 A CA -0.526 51.230 52.037 -0.468 0.000 0.785 490 A CB 0.657 19.591 19.000 -0.110 0.000 1.221 490 A HN 0.802 nan 8.150 nan 0.000 0.463 491 F N 2.576 122.140 119.950 -0.644 0.000 2.415 491 F HA 0.575 5.103 4.527 0.000 0.000 0.348 491 F C -0.037 175.607 175.800 -0.261 0.000 1.119 491 F CA -0.235 57.507 58.000 -0.430 0.000 1.069 491 F CB 1.247 40.113 39.000 -0.223 0.000 1.124 491 F HN 0.462 nan 8.300 nan 0.000 0.472 492 K N 3.660 123.681 120.400 -0.631 0.000 2.324 492 K HA 0.270 4.590 4.320 0.000 0.000 0.253 492 K C 0.008 176.235 176.600 -0.622 0.000 0.932 492 K CA -0.544 55.478 56.287 -0.441 0.000 0.799 492 K CB 1.884 34.221 32.500 -0.272 0.000 1.154 492 K HN 0.667 nan 8.250 nan 0.000 0.425 493 T N -1.425 112.881 114.554 -0.413 0.000 3.273 493 T HA 0.139 4.489 4.350 0.000 0.000 0.254 493 T C 0.057 174.580 174.700 -0.294 0.000 1.002 493 T CA -0.198 61.612 62.100 -0.483 0.000 0.913 493 T CB -0.181 68.583 68.868 -0.172 0.000 1.056 493 T HN 0.496 nan 8.240 nan 0.000 0.576 494 E N 0.780 120.833 120.200 -0.244 0.000 2.383 494 E HA 0.359 4.709 4.350 0.000 0.000 0.275 494 E C -1.028 175.502 176.600 -0.117 0.000 0.918 494 E CA -0.810 55.509 56.400 -0.134 0.000 0.764 494 E CB 1.684 31.327 29.700 -0.095 0.000 1.252 494 E HN 0.298 nan 8.360 nan 0.000 0.449 495 E N 1.945 122.108 120.200 -0.062 0.000 2.442 495 E HA -0.035 4.315 4.350 0.000 0.000 0.262 495 E C -0.472 176.127 176.600 -0.003 0.000 1.004 495 E CA 0.221 56.598 56.400 -0.039 0.000 0.928 495 E CB 0.193 29.883 29.700 -0.016 0.000 0.937 495 E HN 0.526 nan 8.360 nan 0.000 0.446 496 N N 1.096 119.801 118.700 0.008 0.000 2.689 496 N HA -0.233 4.507 4.740 0.000 0.000 0.263 496 N C -0.899 174.698 175.510 0.146 0.000 0.987 496 N CA 0.963 54.062 53.050 0.083 0.000 0.782 496 N CB -1.484 37.074 38.487 0.118 0.000 0.903 496 N HN 0.524 nan 8.380 nan 0.000 0.547 497 A N 0.395 123.250 122.820 0.060 0.000 2.540 497 A HA 0.442 4.762 4.320 0.000 0.000 0.239 497 A C 0.434 178.107 177.584 0.149 0.000 1.061 497 A CA 0.131 52.187 52.037 0.032 0.000 0.758 497 A CB -0.049 18.904 19.000 -0.077 0.000 0.991 497 A HN 0.495 nan 8.150 nan 0.000 0.502 498 F N 0.696 120.606 119.950 -0.066 0.000 2.664 498 F HA 0.816 5.343 4.527 0.000 0.000 0.317 498 F C -0.638 175.084 175.800 -0.130 0.000 1.108 498 F CA -1.424 56.525 58.000 -0.084 0.000 0.957 498 F CB 1.202 40.157 39.000 -0.075 0.000 1.365 498 F HN 0.678 nan 8.300 nan 0.000 0.475 499 I N -0.165 120.399 120.570 -0.009 0.000 3.067 499 I HA 0.641 4.811 4.170 0.000 0.000 0.312 499 I C -1.740 174.217 176.117 -0.266 0.000 1.073 499 I CA -0.911 60.254 61.300 -0.227 0.000 1.016 499 I CB 2.356 40.217 38.000 -0.233 0.000 1.227 499 I HN 0.842 nan 8.210 nan 0.000 0.456 500 N N 1.294 119.597 118.700 -0.660 0.000 2.346 500 N HA 0.463 5.203 4.740 0.000 0.000 0.289 500 N C -0.756 174.477 175.510 -0.461 0.000 1.027 500 N CA -0.504 52.114 53.050 -0.720 0.000 0.864 500 N CB 1.657 39.225 38.487 -1.533 0.000 1.370 500 N HN 0.881 nan 8.380 nan 0.000 0.481 501 T N 0.364 114.847 114.554 -0.118 0.000 2.847 501 T HA 0.298 4.648 4.350 0.000 0.000 0.279 501 T C 0.602 175.408 174.700 0.176 0.000 0.984 501 T CA -0.584 61.561 62.100 0.076 0.000 0.988 501 T CB 1.043 69.976 68.868 0.108 0.000 1.040 501 T HN 0.216 nan 8.240 nan 0.000 0.528 502 L N 0.294 121.654 121.223 0.228 0.000 2.766 502 L HA 0.603 4.944 4.340 0.000 0.000 0.242 502 L C 0.733 177.717 176.870 0.190 0.000 1.136 502 L CA -0.023 54.988 54.840 0.285 0.000 0.933 502 L CB -0.576 41.629 42.059 0.243 0.000 1.241 502 L HN 1.042 nan 8.230 nan 0.000 0.522 503 A N -1.744 121.161 122.820 0.142 0.000 2.517 503 A HA 0.764 5.084 4.320 0.000 0.000 0.297 503 A C 0.040 177.675 177.584 0.084 0.000 1.050 503 A CA 0.042 52.134 52.037 0.091 0.000 0.694 503 A CB 1.232 20.280 19.000 0.080 0.000 1.277 503 A HN 0.393 nan 8.150 nan 0.000 0.400 504 G N 0.829 109.663 108.800 0.056 0.000 2.434 504 G HA2 -0.012 3.948 3.960 0.000 0.000 0.671 504 G HA3 -0.012 3.948 3.960 0.000 0.000 0.671 504 G C 0.186 175.115 174.900 0.048 0.000 1.280 504 G CA -0.121 45.014 45.100 0.058 0.000 0.975 504 G HN 1.013 nan 8.290 nan 0.000 0.510 505 R N -0.516 120.016 120.500 0.053 0.000 2.237 505 R HA 0.032 4.372 4.340 0.000 0.000 0.219 505 R C 1.862 178.189 176.300 0.045 0.000 1.080 505 R CA 1.667 57.801 56.100 0.058 0.000 0.995 505 R CB -0.186 30.150 30.300 0.059 0.000 0.875 505 R HN 0.746 nan 8.270 nan 0.000 0.462 506 T N -1.783 112.795 114.554 0.041 0.000 3.266 506 T HA 0.131 4.481 4.350 0.000 0.000 0.278 506 T C 0.430 175.157 174.700 0.046 0.000 1.010 506 T CA -0.565 61.555 62.100 0.034 0.000 0.909 506 T CB 0.291 69.173 68.868 0.022 0.000 1.122 506 T HN 0.082 nan 8.240 nan 0.000 0.536 507 S N 0.666 116.398 115.700 0.054 0.000 2.603 507 S HA 0.384 4.854 4.470 0.000 0.000 0.268 507 S C 1.003 175.673 174.600 0.118 0.000 1.317 507 S CA -0.826 57.434 58.200 0.101 0.000 1.012 507 S CB 0.451 63.712 63.200 0.100 0.000 0.926 507 S HN 0.295 nan 8.310 nan 0.000 0.539 508 F N 2.233 122.229 119.950 0.076 0.000 2.085 508 F HA -0.207 4.320 4.527 0.000 0.000 0.299 508 F C 1.569 177.429 175.800 0.100 0.000 1.096 508 F CA 1.937 60.017 58.000 0.134 0.000 1.227 508 F CB -0.685 38.480 39.000 0.276 0.000 0.983 508 F HN 0.593 nan 8.300 nan 0.000 0.482 509 L N 0.224 121.216 121.223 -0.385 0.000 2.046 509 L HA -0.200 4.140 4.340 0.000 0.000 0.208 509 L C 2.723 179.393 176.870 -0.334 0.000 1.077 509 L CA 1.271 55.826 54.840 -0.475 0.000 0.747 509 L CB -0.789 41.154 42.059 -0.194 0.000 0.896 509 L HN 0.085 nan 8.230 nan 0.000 0.432 510 R N 0.384 120.751 120.500 -0.222 0.000 2.159 510 R HA -0.125 4.215 4.340 0.000 0.000 0.237 510 R C 2.112 178.333 176.300 -0.131 0.000 1.131 510 R CA 1.351 57.338 56.100 -0.188 0.000 0.982 510 R CB -0.673 29.571 30.300 -0.093 0.000 0.868 510 R HN 0.380 nan 8.270 nan 0.000 0.453 511 A N 0.941 123.674 122.820 -0.145 0.000 2.167 511 A HA 0.117 4.437 4.320 0.000 0.000 0.214 511 A C 1.050 178.574 177.584 -0.101 0.000 1.151 511 A CA 0.251 52.237 52.037 -0.084 0.000 0.735 511 A CB 0.014 19.001 19.000 -0.021 0.000 0.802 511 A HN 0.078 nan 8.150 nan 0.000 0.467 512 L N 0.038 121.153 121.223 -0.179 0.000 2.334 512 L HA 0.401 4.741 4.340 0.000 0.000 0.275 512 L C -2.535 174.288 176.870 -0.079 0.000 1.036 512 L CA -2.507 52.254 54.840 -0.131 0.000 0.807 512 L CB 0.876 42.824 42.059 -0.185 0.000 1.231 512 L HN -0.106 nan 8.230 nan 0.000 0.438 513 P HA -0.032 nan 4.420 nan 0.000 0.266 513 P C -0.132 177.157 177.300 -0.017 0.000 1.193 513 P CA -0.040 63.051 63.100 -0.016 0.000 0.770 513 P CB 0.548 32.245 31.700 -0.005 0.000 0.836 514 D N 1.741 122.141 120.400 0.000 0.000 2.116 514 D HA -0.196 4.444 4.640 0.000 0.000 0.193 514 D C 1.546 177.854 176.300 0.013 0.000 0.998 514 D CA 1.598 55.603 54.000 0.008 0.000 0.836 514 D CB -0.247 40.571 40.800 0.030 0.000 0.951 514 D HN 0.582 nan 8.370 nan 0.000 0.449 515 E N 0.132 120.340 120.200 0.012 0.000 2.110 515 E HA -0.130 4.220 4.350 0.000 0.000 0.193 515 E C 2.261 178.863 176.600 0.003 0.000 0.988 515 E CA 0.683 57.090 56.400 0.010 0.000 0.804 515 E CB 0.028 29.733 29.700 0.008 0.000 0.745 515 E HN 0.181 nan 8.360 nan 0.000 0.458 516 V N 0.295 120.206 119.914 -0.005 0.000 2.515 516 V HA -0.206 3.914 4.120 0.000 0.000 0.250 516 V C 1.914 177.998 176.094 -0.017 0.000 1.058 516 V CA 1.333 63.623 62.300 -0.018 0.000 1.064 516 V CB -0.308 31.502 31.823 -0.022 0.000 0.675 516 V HN 0.200 nan 8.190 nan 0.000 0.461 517 L N 0.498 121.735 121.223 0.023 0.000 2.027 517 L HA -0.008 4.332 4.340 0.000 0.000 0.206 517 L C 3.026 179.989 176.870 0.156 0.000 1.074 517 L CA 1.737 56.656 54.840 0.132 0.000 0.745 517 L CB -0.983 41.142 42.059 0.111 0.000 0.898 517 L HN 0.432 nan 8.230 nan 0.000 0.433 518 A N 0.280 123.150 122.820 0.083 0.000 1.873 518 A HA -0.254 4.066 4.320 0.000 0.000 0.218 518 A C 2.083 179.695 177.584 0.046 0.000 1.193 518 A CA 2.154 54.233 52.037 0.070 0.000 0.629 518 A CB -0.757 18.267 19.000 0.040 0.000 0.826 518 A HN 0.471 nan 8.150 nan 0.000 0.447 519 N N 0.071 118.776 118.700 0.008 0.000 2.223 519 N HA -0.109 4.631 4.740 0.000 0.000 0.185 519 N C 1.847 177.316 175.510 -0.069 0.000 1.016 519 N CA 1.430 54.467 53.050 -0.022 0.000 0.863 519 N CB -0.370 38.100 38.487 -0.028 0.000 0.983 519 N HN 0.516 nan 8.380 nan 0.000 0.429 520 A N -0.255 122.479 122.820 -0.144 0.000 1.930 520 A HA -0.045 4.275 4.320 0.000 0.000 0.215 520 A C 1.132 178.487 177.584 -0.380 0.000 1.176 520 A CA 0.930 52.757 52.037 -0.349 0.000 0.632 520 A CB -0.326 18.303 19.000 -0.618 0.000 0.819 520 A HN 0.280 nan 8.150 nan 0.000 0.445 521 Y N -1.157 119.151 120.300 0.013 0.000 2.467 521 Y HA 0.302 4.853 4.550 0.001 0.000 0.250 521 Y C 0.201 176.105 175.900 0.006 0.000 1.155 521 Y CA -0.125 57.983 58.100 0.012 0.000 1.249 521 Y CB -0.064 38.406 38.460 0.016 0.000 1.146 521 Y HN 0.413 nan 8.280 nan 0.000 0.524 522 Q N 1.009 120.868 119.800 0.098 0.000 2.454 522 Q HA -0.189 4.152 4.340 0.000 0.000 0.341 522 Q C -0.674 175.370 176.000 0.073 0.000 1.437 522 Q CA 0.807 56.648 55.803 0.062 0.000 0.935 522 Q CB -1.890 26.874 28.738 0.044 0.000 1.164 522 Q HN 0.664 nan 8.270 nan 0.000 0.373 523 I N -3.667 116.951 120.570 0.078 0.000 3.264 523 I HA 0.734 4.904 4.170 0.000 0.000 0.315 523 I C 0.272 176.417 176.117 0.046 0.000 1.154 523 I CA -1.240 60.096 61.300 0.061 0.000 0.962 523 I CB 1.995 40.035 38.000 0.067 0.000 1.265 523 I HN 0.085 nan 8.210 nan 0.000 0.463 524 S N 0.936 116.657 115.700 0.034 0.000 2.592 524 S HA 0.391 4.861 4.470 0.000 0.000 0.271 524 S C 0.789 175.407 174.600 0.031 0.000 1.326 524 S CA -0.588 57.629 58.200 0.028 0.000 1.024 524 S CB 1.535 64.749 63.200 0.023 0.000 0.921 524 S HN 0.744 nan 8.310 nan 0.000 0.527 525 R N 0.517 121.034 120.500 0.029 0.000 2.154 525 R HA -0.151 4.189 4.340 0.000 0.000 0.248 525 R C 1.943 178.264 176.300 0.035 0.000 1.155 525 R CA 1.795 57.914 56.100 0.031 0.000 0.979 525 R CB -0.272 30.045 30.300 0.028 0.000 0.869 525 R HN 0.769 nan 8.270 nan 0.000 0.452 526 E N -0.021 120.199 120.200 0.032 0.000 2.230 526 E HA -0.066 4.284 4.350 0.000 0.000 0.192 526 E C 1.491 178.110 176.600 0.031 0.000 0.987 526 E CA 0.853 57.274 56.400 0.036 0.000 0.841 526 E CB 0.266 29.985 29.700 0.031 0.000 0.783 526 E HN 0.281 nan 8.360 nan 0.000 0.481 527 Q N -0.797 119.016 119.800 0.022 0.000 2.369 527 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 527 Q C 1.807 177.806 176.000 -0.001 0.000 0.963 527 Q CA 0.858 56.667 55.803 0.011 0.000 0.894 527 Q CB 0.103 28.847 28.738 0.010 0.000 0.965 527 Q HN 0.297 nan 8.270 nan 0.000 0.475 528 A N 1.097 123.923 122.820 0.009 0.000 1.854 528 A HA -0.144 4.176 4.320 0.000 0.000 0.214 528 A C 1.907 179.462 177.584 -0.048 0.000 1.192 528 A CA 0.943 52.975 52.037 -0.008 0.000 0.611 528 A CB -0.297 18.714 19.000 0.017 0.000 0.832 528 A HN 0.181 nan 8.150 nan 0.000 0.442 529 R N -0.620 119.883 120.500 0.005 0.000 2.139 529 R HA -0.198 4.142 4.340 0.000 0.000 0.243 529 R C 2.455 178.783 176.300 0.048 0.000 1.145 529 R CA 1.688 57.825 56.100 0.062 0.000 0.976 529 R CB -0.281 30.133 30.300 0.189 0.000 0.866 529 R HN 0.712 nan 8.270 nan 0.000 0.449 530 Q N 0.529 120.344 119.800 0.024 0.000 2.046 530 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 530 Q C 2.167 178.146 176.000 -0.035 0.000 0.975 530 Q CA 1.173 56.988 55.803 0.020 0.000 0.836 530 Q CB 0.017 28.762 28.738 0.012 0.000 0.896 530 Q HN 0.330 nan 8.270 nan 0.000 0.428 531 L N 0.592 121.767 121.223 -0.080 0.000 2.013 531 L HA -0.275 4.065 4.340 0.000 0.000 0.212 531 L C 2.456 179.217 176.870 -0.182 0.000 1.073 531 L CA 1.513 56.281 54.840 -0.121 0.000 0.753 531 L CB -0.392 41.577 42.059 -0.150 0.000 0.890 531 L HN 0.154 nan 8.230 nan 0.000 0.432 532 K N -0.822 119.385 120.400 -0.321 0.000 2.009 532 K HA -0.186 4.134 4.320 0.000 0.000 0.210 532 K C 1.634 177.904 176.600 -0.549 0.000 1.049 532 K CA 1.795 57.706 56.287 -0.627 0.000 0.929 532 K CB -0.146 31.613 32.500 -1.234 0.000 0.714 532 K HN 0.274 nan 8.250 nan 0.000 0.440 533 Y N -0.769 119.527 120.300 -0.006 0.000 2.453 533 Y HA 0.166 4.716 4.550 -0.000 0.000 0.247 533 Y C 1.352 177.252 175.900 -0.000 0.000 1.124 533 Y CA -0.439 57.660 58.100 -0.003 0.000 1.243 533 Y CB -0.036 38.422 38.460 -0.004 0.000 1.213 533 Y HN -0.007 nan 8.280 nan 0.000 0.523 534 N N 1.055 119.818 118.700 0.105 0.000 2.223 534 N HA -0.130 4.610 4.740 0.000 0.000 0.185 534 N C 0.840 176.383 175.510 0.056 0.000 1.016 534 N CA 0.840 53.931 53.050 0.069 0.000 0.863 534 N CB -0.052 38.456 38.487 0.036 0.000 0.983 534 N HN 0.049 nan 8.380 nan 0.000 0.429 535 R N 1.432 121.961 120.500 0.048 0.000 2.198 535 R HA 0.201 4.541 4.340 0.000 0.000 0.339 535 R C -0.765 175.571 176.300 0.060 0.000 1.020 535 R CA 0.015 56.144 56.100 0.048 0.000 0.864 535 R CB 0.363 30.688 30.300 0.042 0.000 1.105 535 R HN -0.025 nan 8.270 nan 0.000 0.463 536 Q N 3.422 123.255 119.800 0.055 0.000 2.465 536 Q HA 0.240 4.581 4.340 0.000 0.000 0.361 536 Q C -0.814 175.208 176.000 0.037 0.000 0.957 536 Q CA 0.067 55.903 55.803 0.055 0.000 1.065 536 Q CB 0.760 29.526 28.738 0.047 0.000 1.274 536 Q HN 0.699 nan 8.270 nan 0.000 0.421 537 E N -1.047 119.177 120.200 0.040 0.000 2.423 537 E HA 0.337 4.688 4.350 0.000 0.000 0.269 537 E C 0.487 177.112 176.600 0.041 0.000 0.948 537 E CA -0.296 56.122 56.400 0.029 0.000 0.802 537 E CB 1.392 31.107 29.700 0.025 0.000 1.339 537 E HN 0.103 nan 8.360 nan 0.000 0.445 538 T N -2.326 112.249 114.554 0.035 0.000 3.146 538 T HA 0.225 4.575 4.350 0.000 0.000 0.235 538 T C 1.566 176.309 174.700 0.071 0.000 0.985 538 T CA 0.296 62.423 62.100 0.044 0.000 1.265 538 T CB -0.039 68.845 68.868 0.026 0.000 0.946 538 T HN 0.411 nan 8.240 nan 0.000 0.418 539 I N 0.681 121.293 120.570 0.070 0.000 4.033 539 I HA 0.446 4.616 4.170 0.000 0.000 0.296 539 I C 1.021 177.241 176.117 0.173 0.000 1.210 539 I CA -0.294 61.079 61.300 0.122 0.000 1.341 539 I CB 0.320 38.368 38.000 0.079 0.000 1.369 539 I HN 0.281 nan 8.210 nan 0.000 0.453 540 A N 3.280 126.156 122.820 0.094 0.000 2.269 540 A HA 0.678 4.998 4.320 0.000 0.000 0.302 540 A C -0.517 177.149 177.584 0.136 0.000 1.266 540 A CA -0.150 51.984 52.037 0.162 0.000 0.894 540 A CB -0.019 18.889 19.000 -0.154 0.000 1.147 540 A HN 0.248 nan 8.150 nan 0.000 0.537 541 L N 3.026 124.384 121.223 0.225 0.000 2.313 541 L HA 0.409 4.749 4.340 0.000 0.000 0.283 541 L C 0.488 177.441 176.870 0.138 0.000 1.013 541 L CA -0.616 54.311 54.840 0.145 0.000 0.816 541 L CB 1.903 44.047 42.059 0.141 0.000 1.236 541 L HN 0.786 nan 8.230 nan 0.000 0.419 542 S N 1.327 117.078 115.700 0.085 0.000 2.548 542 S HA 0.509 4.980 4.470 0.000 0.000 0.277 542 S C -0.072 174.574 174.600 0.076 0.000 1.315 542 S CA -0.626 57.621 58.200 0.079 0.000 1.050 542 S CB 1.753 64.978 63.200 0.042 0.000 0.918 542 S HN 0.690 nan 8.310 nan 0.000 0.497 543 S N 0.000 115.750 115.700 0.083 0.000 2.498 543 S HA 0.000 4.470 4.470 0.000 0.000 0.327 543 S CA 0.000 58.238 58.200 0.063 0.000 1.107 543 S CB 0.000 63.237 63.200 0.061 0.000 0.593 543 S HN 0.000 nan 8.310 nan 0.000 0.517