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 1m1g_1_B DATA FIRST_RESID 7 DATA SEQUENCE QELEKKWYAL QVEPGKENEA KENLLKVLEL EGLKDLVDEV IVPAEEKVVI DATA SEQUENCE RAQGKEKYRL SLKGNARDIS VLGKKGVTTF RIENGEVKVV ESVEGDTcVN DATA SEQUENCE APPISKPGQK ITcKENKTEA KIVLDNKIFP GYILIKAHMN DKLLMAIEKT DATA SEQUENCE PHVFRPVMVG GKPVPLKEEE VQNILNQIKR GVKPSKVEFE KGDQVRVIEG DATA SEQUENCE PFMNFTGTVE EVHPEKRKLT VMISIFGRMT PVELDFDQVE KI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 7 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 7 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 8 E N 0.657 120.853 120.200 -0.007 0.000 2.175 8 E HA 0.168 4.518 4.350 0.000 0.000 0.195 8 E C 0.864 177.461 176.600 -0.005 0.000 0.934 8 E CA -0.338 56.058 56.400 -0.008 0.000 0.870 8 E CB 0.853 30.550 29.700 -0.004 0.000 0.838 8 E HN 0.480 nan 8.360 nan 0.000 0.474 9 L N 2.943 124.170 121.223 0.006 0.000 3.755 9 L HA -0.207 4.133 4.340 0.000 0.000 0.587 9 L C 0.187 177.080 176.870 0.037 0.000 1.235 9 L CA 0.046 54.901 54.840 0.026 0.000 0.876 9 L CB -0.579 41.488 42.059 0.014 0.000 1.431 9 L HN 0.221 nan 8.230 nan 0.000 0.840 10 E N 2.286 122.502 120.200 0.026 0.000 2.436 10 E HA 0.071 4.421 4.350 0.000 0.000 0.262 10 E C 0.119 176.737 176.600 0.031 0.000 1.063 10 E CA 0.004 56.411 56.400 0.012 0.000 0.944 10 E CB 0.689 30.387 29.700 -0.002 0.000 0.950 10 E HN 0.392 nan 8.360 nan 0.000 0.444 11 K N 2.235 122.630 120.400 -0.008 0.000 2.109 11 K HA 0.365 4.685 4.320 0.000 0.000 0.243 11 K C -0.456 176.103 176.600 -0.069 0.000 1.006 11 K CA -0.513 55.769 56.287 -0.009 0.000 0.917 11 K CB 1.050 33.514 32.500 -0.062 0.000 1.081 11 K HN 0.364 nan 8.250 nan 0.000 0.468 12 K N 0.460 120.850 120.400 -0.018 0.000 2.385 12 K HA 0.298 4.618 4.320 0.000 0.000 0.248 12 K C -1.166 175.323 176.600 -0.185 0.000 0.955 12 K CA -0.801 55.410 56.287 -0.126 0.000 0.816 12 K CB 1.332 33.732 32.500 -0.167 0.000 1.250 12 K HN 0.389 nan 8.250 nan 0.000 0.434 13 W N 1.137 122.298 121.300 -0.231 0.000 2.261 13 W HA 0.272 4.932 4.660 0.000 0.000 0.323 13 W C -0.472 175.790 176.519 -0.429 0.000 1.243 13 W CA 0.119 57.364 57.345 -0.167 0.000 1.210 13 W CB 0.483 29.861 29.460 -0.136 0.000 1.149 13 W HN 0.381 nan 8.180 nan 0.000 0.562 14 Y N 1.452 121.903 120.300 0.252 0.000 2.396 14 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 14 Y C 0.163 176.147 175.900 0.140 0.000 1.034 14 Y CA -1.665 56.515 58.100 0.133 0.000 1.057 14 Y CB 1.254 39.752 38.460 0.063 0.000 1.220 14 Y HN 0.464 nan 8.280 nan 0.000 0.440 15 A N 4.988 127.937 122.820 0.216 0.000 2.354 15 A HA 0.627 4.947 4.320 0.000 0.000 0.281 15 A C -0.623 177.105 177.584 0.239 0.000 1.174 15 A CA -0.323 51.833 52.037 0.198 0.000 0.828 15 A CB -0.100 18.968 19.000 0.113 0.000 1.099 15 A HN 0.790 nan 8.150 nan 0.000 0.516 16 L N 2.245 123.603 121.223 0.226 0.000 2.343 16 L HA 0.335 4.675 4.340 0.000 0.000 0.275 16 L C 0.445 177.373 176.870 0.097 0.000 1.056 16 L CA -0.342 54.579 54.840 0.135 0.000 0.804 16 L CB 1.331 43.452 42.059 0.104 0.000 1.203 16 L HN 0.705 nan 8.230 nan 0.000 0.440 17 Q N 2.643 122.433 119.800 -0.018 0.000 2.368 17 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 17 Q C -0.769 175.229 176.000 -0.003 0.000 0.980 17 Q CA -0.436 55.299 55.803 -0.113 0.000 0.887 17 Q CB 1.962 30.643 28.738 -0.095 0.000 1.221 17 Q HN 0.514 nan 8.270 nan 0.000 0.458 18 V N -0.304 119.600 119.914 -0.017 0.000 2.919 18 V HA 0.477 4.597 4.120 0.000 0.000 0.316 18 V C -0.219 175.897 176.094 0.038 0.000 1.077 18 V CA -1.265 61.068 62.300 0.055 0.000 0.977 18 V CB 1.938 33.803 31.823 0.070 0.000 1.039 18 V HN 0.633 nan 8.190 nan 0.000 0.441 19 E N 4.472 124.714 120.200 0.069 0.000 2.614 19 E HA 0.136 4.486 4.350 0.000 0.000 0.245 19 E C -2.226 174.357 176.600 -0.029 0.000 1.039 19 E CA -1.100 55.310 56.400 0.017 0.000 0.948 19 E CB 0.191 29.891 29.700 -0.000 0.000 0.937 19 E HN 0.703 nan 8.360 nan 0.000 0.498 20 P HA 0.011 nan 4.420 nan 0.000 0.263 20 P C 0.604 177.880 177.300 -0.040 0.000 1.195 20 P CA 0.972 64.057 63.100 -0.025 0.000 0.762 20 P CB 0.924 32.612 31.700 -0.019 0.000 0.799 21 G N 3.361 112.142 108.800 -0.031 0.000 2.175 21 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 21 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 21 G C 0.321 175.173 174.900 -0.079 0.000 0.982 21 G CA -0.006 45.067 45.100 -0.045 0.000 0.641 21 G HN 0.588 nan 8.290 nan 0.000 0.527 22 K N 0.419 120.755 120.400 -0.106 0.000 3.012 22 K HA 0.198 4.518 4.320 0.000 0.000 0.207 22 K C 1.153 177.714 176.600 -0.065 0.000 1.130 22 K CA 0.121 56.306 56.287 -0.170 0.000 1.021 22 K CB 0.598 32.804 32.500 -0.490 0.000 0.736 22 K HN 0.358 nan 8.250 nan 0.000 0.448 23 E N 0.238 120.436 120.200 -0.003 0.000 2.358 23 E HA -0.086 4.264 4.350 0.000 0.000 0.195 23 E C 0.818 177.454 176.600 0.060 0.000 1.010 23 E CA 0.655 57.083 56.400 0.047 0.000 0.856 23 E CB -0.019 29.719 29.700 0.063 0.000 0.795 23 E HN 0.229 nan 8.360 nan 0.000 0.504 24 N N 1.247 119.973 118.700 0.044 0.000 2.250 24 N HA -0.082 4.658 4.740 0.000 0.000 0.181 24 N C 1.503 177.053 175.510 0.066 0.000 1.017 24 N CA 0.965 54.045 53.050 0.050 0.000 0.866 24 N CB 0.047 38.555 38.487 0.035 0.000 0.985 24 N HN 0.197 nan 8.380 nan 0.000 0.429 25 E N 1.477 121.724 120.200 0.078 0.000 2.047 25 E HA 0.032 4.382 4.350 0.000 0.000 0.191 25 E C 2.023 178.727 176.600 0.173 0.000 0.987 25 E CA 1.064 57.549 56.400 0.141 0.000 0.799 25 E CB -0.474 29.359 29.700 0.221 0.000 0.752 25 E HN 0.293 nan 8.360 nan 0.000 0.449 26 A N 1.207 124.140 122.820 0.189 0.000 1.948 26 A HA -0.313 4.007 4.320 0.000 0.000 0.220 26 A C 2.101 179.746 177.584 0.103 0.000 1.177 26 A CA 2.092 54.229 52.037 0.167 0.000 0.636 26 A CB -0.501 18.592 19.000 0.155 0.000 0.815 26 A HN 0.178 nan 8.150 nan 0.000 0.449 27 K N -0.856 119.598 120.400 0.090 0.000 2.031 27 K HA -0.128 4.192 4.320 0.000 0.000 0.205 27 K C 1.763 178.400 176.600 0.061 0.000 1.049 27 K CA 1.286 57.617 56.287 0.074 0.000 0.939 27 K CB -0.122 32.422 32.500 0.073 0.000 0.717 27 K HN 0.260 nan 8.250 nan 0.000 0.438 28 E N 1.167 121.403 120.200 0.061 0.000 2.153 28 E HA -0.146 4.204 4.350 0.000 0.000 0.194 28 E C 1.676 178.300 176.600 0.039 0.000 0.988 28 E CA 0.863 57.291 56.400 0.048 0.000 0.811 28 E CB -0.326 29.402 29.700 0.048 0.000 0.746 28 E HN 0.379 nan 8.360 nan 0.000 0.466 29 N N 0.465 119.191 118.700 0.044 0.000 2.244 29 N HA -0.118 4.622 4.740 0.000 0.000 0.183 29 N C 1.887 177.407 175.510 0.017 0.000 1.016 29 N CA 0.457 53.519 53.050 0.021 0.000 0.866 29 N CB -0.141 38.349 38.487 0.005 0.000 0.980 29 N HN 0.146 nan 8.380 nan 0.000 0.430 30 L N 1.025 122.266 121.223 0.030 0.000 2.095 30 L HA 0.108 4.448 4.340 0.000 0.000 0.204 30 L C 1.928 178.811 176.870 0.022 0.000 1.080 30 L CA 1.067 55.923 54.840 0.026 0.000 0.759 30 L CB -0.440 41.642 42.059 0.038 0.000 0.914 30 L HN 0.024 nan 8.230 nan 0.000 0.439 31 L N 0.012 121.251 121.223 0.028 0.000 2.353 31 L HA -0.170 4.170 4.340 0.000 0.000 0.220 31 L C 2.091 178.971 176.870 0.016 0.000 1.133 31 L CA 1.483 56.337 54.840 0.024 0.000 0.798 31 L CB -0.496 41.581 42.059 0.029 0.000 0.922 31 L HN 0.471 nan 8.230 nan 0.000 0.445 32 K N -1.961 118.447 120.400 0.014 0.000 2.355 32 K HA 0.072 4.392 4.320 0.000 0.000 0.198 32 K C 1.565 178.167 176.600 0.003 0.000 1.039 32 K CA 0.110 56.402 56.287 0.009 0.000 1.075 32 K CB 0.426 32.931 32.500 0.009 0.000 0.870 32 K HN -0.019 nan 8.250 nan 0.000 0.540 33 V N 1.276 121.191 119.914 0.003 0.000 2.825 33 V HA 0.038 4.158 4.120 0.000 0.000 0.246 33 V C 1.776 177.868 176.094 -0.003 0.000 1.068 33 V CA 0.698 62.997 62.300 -0.002 0.000 1.088 33 V CB -0.113 31.708 31.823 -0.004 0.000 0.733 33 V HN 0.318 nan 8.190 nan 0.000 0.468 34 L N 0.153 121.376 121.223 -0.001 0.000 2.056 34 L HA -0.146 4.195 4.340 0.000 0.000 0.207 34 L C 2.536 179.404 176.870 -0.004 0.000 1.078 34 L CA 2.029 56.867 54.840 -0.003 0.000 0.749 34 L CB -0.524 41.535 42.059 -0.000 0.000 0.901 34 L HN 0.398 nan 8.230 nan 0.000 0.433 35 E N 0.779 120.979 120.200 -0.001 0.000 2.031 35 E HA -0.255 4.096 4.350 0.000 0.000 0.193 35 E C 2.050 178.648 176.600 -0.003 0.000 0.994 35 E CA 1.293 57.692 56.400 -0.001 0.000 0.800 35 E CB -0.348 29.353 29.700 0.001 0.000 0.752 35 E HN 0.217 nan 8.360 nan 0.000 0.447 36 L N 0.740 121.961 121.223 -0.003 0.000 2.042 36 L HA -0.139 4.202 4.340 0.000 0.000 0.210 36 L C 1.799 178.665 176.870 -0.006 0.000 1.076 36 L CA 2.019 56.856 54.840 -0.004 0.000 0.749 36 L CB -0.312 41.744 42.059 -0.005 0.000 0.893 36 L HN 0.114 nan 8.230 nan 0.000 0.432 37 E N -0.407 119.789 120.200 -0.007 0.000 2.479 37 E HA 0.235 4.585 4.350 0.000 0.000 0.193 37 E C 0.928 177.523 176.600 -0.010 0.000 1.049 37 E CA 0.573 56.968 56.400 -0.009 0.000 0.870 37 E CB -0.005 29.689 29.700 -0.010 0.000 0.944 37 E HN 0.472 nan 8.360 nan 0.000 0.492 38 G N 1.086 109.881 108.800 -0.009 0.000 2.333 38 G HA2 -0.258 3.702 3.960 0.000 0.000 0.296 38 G HA3 -0.258 3.702 3.960 0.000 0.000 0.296 38 G C 0.303 175.196 174.900 -0.013 0.000 1.059 38 G CA 0.500 45.594 45.100 -0.011 0.000 1.050 38 G HN 0.331 nan 8.290 nan 0.000 0.508 39 L N -0.842 120.374 121.223 -0.012 0.000 3.184 39 L HA 0.215 4.555 4.340 0.000 0.000 0.283 39 L C 2.099 178.961 176.870 -0.013 0.000 1.218 39 L CA -0.491 54.341 54.840 -0.013 0.000 1.028 39 L CB 0.112 42.163 42.059 -0.013 0.000 1.400 39 L HN 0.050 nan 8.230 nan 0.000 0.591 40 K N 0.410 120.803 120.400 -0.012 0.000 2.152 40 K HA -0.194 4.126 4.320 0.000 0.000 0.206 40 K C 1.289 177.879 176.600 -0.016 0.000 1.048 40 K CA 1.305 57.585 56.287 -0.011 0.000 0.933 40 K CB -0.048 32.447 32.500 -0.008 0.000 0.721 40 K HN 0.214 nan 8.250 nan 0.000 0.447 41 D N 0.612 121.000 120.400 -0.021 0.000 2.312 41 D HA -0.042 4.598 4.640 0.000 0.000 0.211 41 D C 1.518 177.799 176.300 -0.031 0.000 0.964 41 D CA 0.425 54.408 54.000 -0.028 0.000 0.877 41 D CB 0.130 40.910 40.800 -0.034 0.000 0.924 41 D HN 0.114 nan 8.370 nan 0.000 0.515 42 L N -0.564 120.646 121.223 -0.022 0.000 2.529 42 L HA 0.186 4.526 4.340 0.000 0.000 0.223 42 L C 0.019 176.888 176.870 -0.001 0.000 1.113 42 L CA -0.050 54.788 54.840 -0.003 0.000 0.861 42 L CB 0.542 42.612 42.059 0.019 0.000 1.012 42 L HN -0.163 nan 8.230 nan 0.000 0.461 43 V N -0.597 119.306 119.914 -0.019 0.000 2.448 43 V HA 0.245 4.365 4.120 0.000 0.000 0.295 43 V C -0.244 175.823 176.094 -0.044 0.000 1.025 43 V CA -0.458 61.824 62.300 -0.031 0.000 0.859 43 V CB 1.912 33.725 31.823 -0.017 0.000 0.988 43 V HN -0.011 nan 8.190 nan 0.000 0.431 44 D N 1.684 122.035 120.400 -0.083 0.000 2.423 44 D HA 0.197 4.837 4.640 0.000 0.000 0.208 44 D C 0.449 176.703 176.300 -0.076 0.000 1.068 44 D CA 0.602 54.551 54.000 -0.086 0.000 0.860 44 D CB 0.819 41.546 40.800 -0.122 0.000 0.992 44 D HN 0.661 nan 8.370 nan 0.000 0.504 45 E N -0.028 120.116 120.200 -0.092 0.000 2.366 45 E HA 0.482 4.832 4.350 0.000 0.000 0.278 45 E C -1.183 175.460 176.600 0.071 0.000 0.923 45 E CA -0.732 55.666 56.400 -0.004 0.000 0.761 45 E CB 3.358 33.041 29.700 -0.029 0.000 1.231 45 E HN -0.311 nan 8.360 nan 0.000 0.443 46 V N 2.948 122.941 119.914 0.132 0.000 2.555 46 V HA 0.382 4.502 4.120 0.000 0.000 0.283 46 V C -0.580 175.609 176.094 0.158 0.000 1.020 46 V CA -0.446 61.940 62.300 0.143 0.000 0.883 46 V CB 1.019 32.897 31.823 0.092 0.000 1.030 46 V HN 0.568 nan 8.190 nan 0.000 0.448 47 I N 4.080 124.770 120.570 0.199 0.000 2.433 47 I HA 0.511 4.681 4.170 0.000 0.000 0.292 47 I C -0.396 175.797 176.117 0.126 0.000 1.001 47 I CA -1.097 60.297 61.300 0.156 0.000 1.119 47 I CB 2.438 40.534 38.000 0.160 0.000 1.289 47 I HN 0.243 nan 8.210 nan 0.000 0.438 48 V N 7.966 127.944 119.914 0.106 0.000 2.348 48 V HA 0.198 4.318 4.120 0.000 0.000 0.270 48 V C -1.735 174.424 176.094 0.108 0.000 1.037 48 V CA -1.381 60.983 62.300 0.108 0.000 0.872 48 V CB 1.012 32.889 31.823 0.090 0.000 1.002 48 V HN 0.601 nan 8.190 nan 0.000 0.464 49 P HA 0.188 nan 4.420 nan 0.000 0.235 49 P C -0.296 177.133 177.300 0.215 0.000 1.720 49 P CA 0.397 63.599 63.100 0.171 0.000 1.003 49 P CB 0.235 32.033 31.700 0.162 0.000 1.968 50 A N 0.784 123.676 122.820 0.120 0.000 2.401 50 A HA 0.464 4.784 4.320 0.000 0.000 0.310 50 A C -0.246 177.362 177.584 0.039 0.000 1.075 50 A CA -0.867 51.211 52.037 0.067 0.000 0.746 50 A CB 1.420 20.451 19.000 0.052 0.000 1.277 50 A HN 0.261 nan 8.150 nan 0.000 0.425 51 E N 0.968 121.171 120.200 0.006 0.000 2.366 51 E HA 0.204 4.554 4.350 0.000 0.000 0.266 51 E C -0.660 175.942 176.600 0.002 0.000 1.051 51 E CA -0.149 56.251 56.400 -0.000 0.000 0.884 51 E CB 0.532 30.218 29.700 -0.023 0.000 1.006 51 E HN 0.596 nan 8.360 nan 0.000 0.417 52 E N 3.463 123.666 120.200 0.005 0.000 2.152 52 E HA 0.162 4.512 4.350 0.000 0.000 0.285 52 E C -0.700 175.897 176.600 -0.004 0.000 1.043 52 E CA -0.050 56.352 56.400 0.004 0.000 0.839 52 E CB 1.096 30.800 29.700 0.008 0.000 1.069 52 E HN 0.211 nan 8.360 nan 0.000 0.399 53 K N 1.813 122.209 120.400 -0.008 0.000 2.259 53 K HA 0.416 4.736 4.320 0.000 0.000 0.249 53 K C -0.845 175.742 176.600 -0.021 0.000 0.942 53 K CA -0.920 55.359 56.287 -0.013 0.000 0.816 53 K CB 2.293 34.786 32.500 -0.011 0.000 1.155 53 K HN 0.201 nan 8.250 nan 0.000 0.428 54 V N 3.125 123.022 119.914 -0.028 0.000 2.334 54 V HA 0.134 4.254 4.120 0.000 0.000 0.267 54 V C -0.107 175.953 176.094 -0.057 0.000 1.040 54 V CA -0.863 61.404 62.300 -0.055 0.000 0.866 54 V CB 0.978 32.758 31.823 -0.072 0.000 1.019 54 V HN 0.418 nan 8.190 nan 0.000 0.468 55 V N 6.791 126.667 119.914 -0.064 0.000 2.385 55 V HA 0.356 4.476 4.120 0.000 0.000 0.269 55 V C 0.049 176.081 176.094 -0.104 0.000 1.043 55 V CA -0.354 61.916 62.300 -0.050 0.000 0.906 55 V CB 1.150 32.950 31.823 -0.038 0.000 0.995 55 V HN 0.582 nan 8.190 nan 0.000 0.467 56 I N 5.749 126.274 120.570 -0.075 0.000 2.331 56 I HA 0.484 4.654 4.170 0.000 0.000 0.292 56 I C 0.329 176.440 176.117 -0.010 0.000 0.998 56 I CA 0.036 61.252 61.300 -0.139 0.000 1.267 56 I CB 1.141 39.101 38.000 -0.067 0.000 1.386 56 I HN 0.551 nan 8.210 nan 0.000 0.476 57 R N 4.226 124.718 120.500 -0.014 0.000 2.740 57 R HA 0.887 5.227 4.340 0.000 0.000 0.282 57 R C -1.217 175.138 176.300 0.091 0.000 0.969 57 R CA -0.790 55.331 56.100 0.034 0.000 0.918 57 R CB 1.747 32.054 30.300 0.012 0.000 1.175 57 R HN 0.663 nan 8.270 nan 0.000 0.464 58 A N 3.444 126.309 122.820 0.076 0.000 2.893 58 A HA 0.247 4.567 4.320 0.000 0.000 0.333 58 A C -1.049 176.566 177.584 0.052 0.000 1.152 58 A CA -0.311 51.778 52.037 0.086 0.000 0.782 58 A CB 0.915 19.972 19.000 0.095 0.000 1.108 58 A HN 0.722 nan 8.150 nan 0.000 0.469 59 Q N 0.871 120.700 119.800 0.049 0.000 2.420 59 Q HA -0.113 4.227 4.340 0.000 0.000 0.359 59 Q C 0.723 176.736 176.000 0.022 0.000 1.403 59 Q CA 1.711 57.534 55.803 0.033 0.000 0.982 59 Q CB -1.854 26.902 28.738 0.030 0.000 1.137 59 Q HN 2.507 nan 8.270 nan 0.000 0.317 60 G N 2.175 110.986 108.800 0.018 0.000 2.422 60 G HA2 -0.274 3.686 3.960 0.000 0.000 0.301 60 G HA3 -0.274 3.686 3.960 0.000 0.000 0.301 60 G C -0.062 174.839 174.900 0.003 0.000 0.981 60 G CA 0.877 45.983 45.100 0.009 0.000 0.994 60 G HN 0.757 nan 8.290 nan 0.000 0.514 61 K N 0.227 120.629 120.400 0.003 0.000 2.832 61 K HA 0.316 4.636 4.320 0.000 0.000 0.243 61 K C 0.078 176.667 176.600 -0.018 0.000 1.117 61 K CA -0.523 55.759 56.287 -0.009 0.000 1.068 61 K CB 0.515 33.012 32.500 -0.006 0.000 1.286 61 K HN 0.329 nan 8.250 nan 0.000 0.553 62 E N 3.525 123.709 120.200 -0.028 0.000 2.694 62 E HA -0.123 4.227 4.350 0.000 0.000 0.250 62 E C 0.077 176.626 176.600 -0.086 0.000 0.963 62 E CA 0.563 56.939 56.400 -0.041 0.000 0.949 62 E CB 0.615 30.289 29.700 -0.043 0.000 0.911 62 E HN 0.368 nan 8.360 nan 0.000 0.500 63 K N 3.382 123.731 120.400 -0.085 0.000 2.313 63 K HA 0.087 4.407 4.320 0.000 0.000 0.197 63 K C -0.293 175.927 176.600 -0.635 0.000 1.061 63 K CA 0.744 56.881 56.287 -0.249 0.000 0.980 63 K CB 0.521 33.019 32.500 -0.004 0.000 0.888 63 K HN 0.456 nan 8.250 nan 0.000 0.502 64 Y N -0.675 119.614 120.300 -0.018 0.000 2.670 64 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 64 Y C -0.574 175.301 175.900 -0.041 0.000 1.185 64 Y CA -1.203 56.883 58.100 -0.024 0.000 1.053 64 Y CB 1.869 40.318 38.460 -0.020 0.000 1.298 64 Y HN -0.245 nan 8.280 nan 0.000 0.459 65 R N 1.960 122.547 120.500 0.145 0.000 3.190 65 R HA 0.475 4.815 4.340 0.000 0.000 0.244 65 R C -2.396 173.938 176.300 0.056 0.000 1.788 65 R CA -0.289 55.845 56.100 0.056 0.000 1.160 65 R CB 0.222 30.532 30.300 0.017 0.000 1.494 65 R HN 0.550 nan 8.270 nan 0.000 0.499 66 L N 0.679 121.926 121.223 0.039 0.000 2.376 66 L HA 0.549 4.889 4.340 0.000 0.000 0.267 66 L C 0.444 177.314 176.870 0.000 0.000 1.035 66 L CA -0.437 54.415 54.840 0.021 0.000 0.800 66 L CB 1.660 43.721 42.059 0.003 0.000 1.290 66 L HN 0.383 nan 8.230 nan 0.000 0.462 67 S N 0.517 116.215 115.700 -0.003 0.000 2.545 67 S HA 0.197 4.667 4.470 0.000 0.000 0.275 67 S C 0.942 175.537 174.600 -0.009 0.000 1.299 67 S CA -0.495 57.701 58.200 -0.007 0.000 1.048 67 S CB 0.886 64.082 63.200 -0.007 0.000 0.938 67 S HN 0.496 nan 8.310 nan 0.000 0.496 68 L N 2.086 123.304 121.223 -0.008 0.000 2.141 68 L HA 0.179 4.519 4.340 0.000 0.000 0.209 68 L C 0.879 177.747 176.870 -0.003 0.000 1.094 68 L CA 1.787 56.623 54.840 -0.007 0.000 0.763 68 L CB -0.172 41.885 42.059 -0.004 0.000 0.908 68 L HN 0.352 nan 8.230 nan 0.000 0.437 69 K N -0.119 120.280 120.400 -0.001 0.000 2.138 69 K HA 0.609 4.930 4.320 0.000 0.000 0.263 69 K C -0.072 176.527 176.600 -0.002 0.000 0.965 69 K CA 0.215 56.502 56.287 0.000 0.000 0.868 69 K CB 1.153 33.654 32.500 0.002 0.000 1.083 69 K HN 0.308 nan 8.250 nan 0.000 0.443 70 G N 2.298 111.097 108.800 -0.002 0.000 2.356 70 G HA2 -0.053 3.907 3.960 0.000 0.000 0.266 70 G HA3 -0.053 3.907 3.960 0.000 0.000 0.266 70 G C -1.245 173.654 174.900 -0.002 0.000 1.312 70 G CA -0.964 44.135 45.100 -0.003 0.000 0.922 70 G HN 0.569 nan 8.290 nan 0.000 0.480 71 N N 0.273 118.971 118.700 -0.003 0.000 2.445 71 N HA 0.544 5.284 4.740 0.000 0.000 0.264 71 N C 0.482 175.990 175.510 -0.003 0.000 1.227 71 N CA 0.326 53.374 53.050 -0.003 0.000 0.963 71 N CB 1.114 39.599 38.487 -0.004 0.000 1.188 71 N HN 0.937 nan 8.380 nan 0.000 0.491 72 A N 1.293 124.112 122.820 -0.002 0.000 2.505 72 A HA 0.153 4.473 4.320 0.000 0.000 0.271 72 A C -0.154 177.427 177.584 -0.005 0.000 1.112 72 A CA 0.319 52.355 52.037 -0.001 0.000 0.781 72 A CB -0.179 18.821 19.000 0.000 0.000 1.059 72 A HN 0.396 nan 8.150 nan 0.000 0.508 73 R N 2.350 122.846 120.500 -0.006 0.000 2.534 73 R HA 0.416 4.757 4.340 0.000 0.000 0.301 73 R C -1.553 174.740 176.300 -0.012 0.000 0.961 73 R CA -0.684 55.407 56.100 -0.016 0.000 0.871 73 R CB 1.720 32.004 30.300 -0.027 0.000 1.170 73 R HN 0.692 nan 8.270 nan 0.000 0.446 74 D N 2.245 122.633 120.400 -0.020 0.000 2.278 74 D HA 0.362 5.002 4.640 0.000 0.000 0.245 74 D C -0.549 175.725 176.300 -0.043 0.000 1.052 74 D CA -0.426 53.568 54.000 -0.011 0.000 0.834 74 D CB 2.099 42.891 40.800 -0.013 0.000 1.194 74 D HN 0.251 nan 8.370 nan 0.000 0.481 75 I N 0.942 121.499 120.570 -0.022 0.000 2.499 75 I HA 0.296 4.467 4.170 0.000 0.000 0.288 75 I C -1.111 175.012 176.117 0.010 0.000 1.048 75 I CA -0.173 61.067 61.300 -0.100 0.000 1.062 75 I CB 1.647 39.502 38.000 -0.240 0.000 1.238 75 I HN 0.077 nan 8.210 nan 0.000 0.426 76 S N 6.381 122.067 115.700 -0.023 0.000 2.475 76 S HA 0.833 5.303 4.470 0.000 0.000 0.298 76 S C -0.792 173.860 174.600 0.087 0.000 1.119 76 S CA -0.627 57.586 58.200 0.022 0.000 1.085 76 S CB 1.605 64.802 63.200 -0.004 0.000 1.028 76 S HN 0.683 nan 8.310 nan 0.000 0.489 77 V N 1.213 121.198 119.914 0.119 0.000 2.709 77 V HA 0.613 4.733 4.120 0.000 0.000 0.308 77 V C -0.815 175.338 176.094 0.098 0.000 1.062 77 V CA -1.058 61.340 62.300 0.163 0.000 0.901 77 V CB 1.235 33.212 31.823 0.256 0.000 1.003 77 V HN 0.770 nan 8.190 nan 0.000 0.425 78 L N 4.650 125.924 121.223 0.084 0.000 2.313 78 L HA 0.643 4.983 4.340 0.000 0.000 0.282 78 L C 1.240 178.143 176.870 0.055 0.000 1.092 78 L CA 0.678 55.549 54.840 0.053 0.000 0.831 78 L CB 0.944 43.029 42.059 0.044 0.000 1.159 78 L HN 1.048 nan 8.230 nan 0.000 0.442 79 G N 2.139 110.965 108.800 0.043 0.000 3.182 79 G HA2 0.104 4.064 3.960 0.000 0.000 0.167 79 G HA3 0.104 4.064 3.960 0.000 0.000 0.167 79 G C 0.699 175.617 174.900 0.030 0.000 1.537 79 G CA -0.199 44.927 45.100 0.044 0.000 1.046 79 G HN 0.632 nan 8.290 nan 0.000 0.580 80 K N -0.996 119.418 120.400 0.024 0.000 2.211 80 K HA 0.141 4.461 4.320 0.000 0.000 0.201 80 K C 1.827 178.434 176.600 0.012 0.000 1.052 80 K CA 0.570 56.868 56.287 0.018 0.000 0.973 80 K CB 0.136 32.646 32.500 0.018 0.000 0.766 80 K HN 0.076 nan 8.250 nan 0.000 0.466 81 K N -0.813 119.593 120.400 0.009 0.000 2.435 81 K HA 0.263 4.583 4.320 0.000 0.000 0.199 81 K C 0.556 177.157 176.600 0.001 0.000 1.153 81 K CA 0.550 56.840 56.287 0.004 0.000 0.974 81 K CB 1.862 34.363 32.500 0.001 0.000 0.997 81 K HN 0.292 nan 8.250 nan 0.000 0.547 82 G N 0.326 109.127 108.800 0.001 0.000 2.450 82 G HA2 0.272 4.232 3.960 0.000 0.000 0.273 82 G HA3 0.272 4.232 3.960 0.000 0.000 0.273 82 G C -1.441 173.456 174.900 -0.005 0.000 1.221 82 G CA -0.114 44.984 45.100 -0.004 0.000 0.900 82 G HN -0.031 nan 8.290 nan 0.000 0.483 83 V N -1.635 118.268 119.914 -0.018 0.000 2.834 83 V HA 0.919 5.039 4.120 0.000 0.000 0.313 83 V C -0.357 175.693 176.094 -0.072 0.000 1.060 83 V CA -0.272 62.012 62.300 -0.026 0.000 0.989 83 V CB 1.528 33.338 31.823 -0.021 0.000 1.041 83 V HN 0.887 nan 8.190 nan 0.000 0.459 84 T N 2.731 117.219 114.554 -0.109 0.000 2.840 84 T HA 0.538 4.888 4.350 0.000 0.000 0.287 84 T C -0.315 174.167 174.700 -0.364 0.000 0.991 84 T CA -0.225 61.709 62.100 -0.276 0.000 0.964 84 T CB 1.357 70.034 68.868 -0.319 0.000 0.954 84 T HN 0.942 nan 8.240 nan 0.000 0.438 85 T N 4.048 118.366 114.554 -0.392 0.000 2.770 85 T HA 0.615 4.965 4.350 0.000 0.000 0.283 85 T C -0.550 173.934 174.700 -0.360 0.000 0.988 85 T CA -0.410 61.528 62.100 -0.271 0.000 0.957 85 T CB 0.209 69.000 68.868 -0.129 0.000 0.930 85 T HN 0.313 nan 8.240 nan 0.000 0.443 86 F N 1.634 121.566 119.950 -0.029 0.000 2.457 86 F HA 0.728 5.255 4.527 0.000 0.000 0.330 86 F C 0.759 176.539 175.800 -0.034 0.000 1.069 86 F CA -1.314 56.671 58.000 -0.025 0.000 1.009 86 F CB 1.278 40.266 39.000 -0.021 0.000 1.276 86 F HN 0.260 nan 8.300 nan 0.000 0.492 87 R N 1.394 122.008 120.500 0.190 0.000 2.564 87 R HA 0.604 4.944 4.340 0.000 0.000 0.284 87 R C -2.045 174.296 176.300 0.069 0.000 1.031 87 R CA -0.455 55.698 56.100 0.087 0.000 0.904 87 R CB 1.251 31.579 30.300 0.048 0.000 1.199 87 R HN 0.753 nan 8.270 nan 0.000 0.443 88 I N 4.332 124.923 120.570 0.035 0.000 2.330 88 I HA 0.251 4.421 4.170 0.000 0.000 0.286 88 I C 0.358 176.482 176.117 0.012 0.000 1.025 88 I CA -0.334 60.977 61.300 0.017 0.000 1.197 88 I CB 1.704 39.704 38.000 -0.000 0.000 1.358 88 I HN 0.715 nan 8.210 nan 0.000 0.467 89 E N 3.865 124.074 120.200 0.014 0.000 3.700 89 E HA 0.211 4.561 4.350 0.000 0.000 0.357 89 E C -0.030 176.575 176.600 0.008 0.000 0.577 89 E CA -0.450 55.956 56.400 0.011 0.000 1.888 89 E CB 0.325 30.033 29.700 0.013 0.000 2.230 89 E HN 0.486 nan 8.360 nan 0.000 0.479 90 N N 0.606 119.312 118.700 0.009 0.000 3.103 90 N HA 0.194 4.934 4.740 0.000 0.000 0.305 90 N C -0.054 175.462 175.510 0.010 0.000 1.232 90 N CA 0.633 53.688 53.050 0.009 0.000 1.190 90 N CB 0.343 38.836 38.487 0.009 0.000 1.461 90 N HN 0.632 nan 8.380 nan 0.000 0.538 91 G N 0.091 108.896 108.800 0.009 0.000 2.168 91 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 91 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 91 G C -0.178 174.729 174.900 0.010 0.000 0.997 91 G CA 0.187 45.292 45.100 0.009 0.000 0.708 91 G HN 0.521 nan 8.290 nan 0.000 0.520 92 E N -1.424 118.784 120.200 0.013 0.000 2.320 92 E HA 0.689 5.039 4.350 0.000 0.000 0.264 92 E C -0.755 175.857 176.600 0.021 0.000 0.923 92 E CA -1.097 55.313 56.400 0.017 0.000 0.796 92 E CB 2.780 32.492 29.700 0.020 0.000 1.262 92 E HN 0.134 nan 8.360 nan 0.000 0.428 93 V N 1.825 121.756 119.914 0.027 0.000 2.531 93 V HA 0.422 4.542 4.120 0.000 0.000 0.301 93 V C -0.511 175.630 176.094 0.079 0.000 1.034 93 V CA -0.708 61.618 62.300 0.044 0.000 0.865 93 V CB 1.352 33.180 31.823 0.009 0.000 0.995 93 V HN 0.689 nan 8.190 nan 0.000 0.424 94 K N 2.862 123.331 120.400 0.115 0.000 2.495 94 K HA 0.861 5.181 4.320 0.000 0.000 0.268 94 K C -1.787 174.909 176.600 0.160 0.000 1.008 94 K CA -0.948 55.410 56.287 0.118 0.000 0.882 94 K CB 2.393 34.931 32.500 0.064 0.000 1.443 94 K HN 0.214 nan 8.250 nan 0.000 0.447 95 V N 2.484 122.453 119.914 0.091 0.000 2.407 95 V HA 0.093 4.213 4.120 0.000 0.000 0.278 95 V C 1.088 177.149 176.094 -0.056 0.000 1.037 95 V CA -0.411 61.868 62.300 -0.035 0.000 0.900 95 V CB 1.207 32.967 31.823 -0.105 0.000 0.983 95 V HN 0.776 nan 8.190 nan 0.000 0.459 96 V N 1.669 121.531 119.914 -0.086 0.000 2.685 96 V HA 0.335 4.455 4.120 0.000 0.000 0.244 96 V C 0.463 176.508 176.094 -0.082 0.000 1.054 96 V CA 0.988 63.251 62.300 -0.061 0.000 1.076 96 V CB 0.220 32.016 31.823 -0.045 0.000 0.725 96 V HN 0.807 nan 8.190 nan 0.000 0.467 97 E N -0.577 119.544 120.200 -0.131 0.000 2.363 97 E HA 0.666 5.016 4.350 0.000 0.000 0.281 97 E C -0.979 175.523 176.600 -0.163 0.000 0.953 97 E CA 0.113 56.441 56.400 -0.119 0.000 0.778 97 E CB 2.074 31.720 29.700 -0.090 0.000 1.220 97 E HN 0.322 nan 8.360 nan 0.000 0.431 98 S N 2.037 117.665 115.700 -0.120 0.000 2.656 98 S HA 0.653 5.123 4.470 0.000 0.000 0.273 98 S C -0.624 173.934 174.600 -0.070 0.000 1.168 98 S CA -0.246 57.883 58.200 -0.118 0.000 0.817 98 S CB 0.631 63.754 63.200 -0.128 0.000 1.146 98 S HN 1.048 nan 8.310 nan 0.000 0.475 99 V N 0.639 120.520 119.914 -0.054 0.000 3.566 99 V HA 0.428 4.548 4.120 0.000 0.000 0.301 99 V C 0.538 176.615 176.094 -0.027 0.000 1.105 99 V CA -0.191 62.089 62.300 -0.034 0.000 1.142 99 V CB 0.101 31.910 31.823 -0.023 0.000 1.107 99 V HN 0.967 nan 8.190 nan 0.000 0.481 100 E N 0.727 120.915 120.200 -0.019 0.000 2.344 100 E HA 0.428 4.778 4.350 0.000 0.000 0.270 100 E C 1.016 177.610 176.600 -0.011 0.000 1.021 100 E CA 0.681 57.072 56.400 -0.015 0.000 0.887 100 E CB 0.308 30.001 29.700 -0.011 0.000 0.997 100 E HN 1.421 nan 8.360 nan 0.000 0.429 101 G N 4.629 113.423 108.800 -0.010 0.000 2.259 101 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 101 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 101 G C -0.071 174.825 174.900 -0.006 0.000 1.001 101 G CA -0.011 45.085 45.100 -0.006 0.000 0.627 101 G HN 0.626 nan 8.290 nan 0.000 0.501 102 D N 2.080 122.473 120.400 -0.012 0.000 2.483 102 D HA 0.451 5.091 4.640 0.000 0.000 0.220 102 D C 1.700 177.990 176.300 -0.017 0.000 1.173 102 D CA 0.728 54.719 54.000 -0.015 0.000 0.964 102 D CB 0.705 41.489 40.800 -0.028 0.000 1.046 102 D HN 0.395 nan 8.370 nan 0.000 0.517 103 T N -2.217 112.333 114.554 -0.008 0.000 3.252 103 T HA -0.068 4.282 4.350 0.000 0.000 0.250 103 T C 1.922 176.621 174.700 -0.002 0.000 1.123 103 T CA -0.307 61.789 62.100 -0.006 0.000 1.006 103 T CB -0.904 67.964 68.868 -0.000 0.000 0.992 103 T HN 0.506 nan 8.240 nan 0.000 0.547 104 c N 0.830 119.429 118.600 -0.002 0.000 2.485 104 c HA 0.162 4.732 4.570 0.000 0.000 0.283 104 c C 2.292 176.382 174.090 0.000 0.000 1.478 104 c CA -0.184 56.151 56.329 0.011 0.000 1.741 104 c CB -2.180 40.344 42.510 0.023 0.000 1.675 104 c HN 0.567 nan 8.230 nan 0.000 0.573 105 V N -1.270 118.633 119.914 -0.018 0.000 3.380 105 V HA 0.007 4.127 4.120 0.000 0.000 0.268 105 V C 1.953 178.043 176.094 -0.007 0.000 1.168 105 V CA 1.779 64.064 62.300 -0.024 0.000 1.156 105 V CB -1.450 30.351 31.823 -0.038 0.000 0.785 105 V HN 0.683 nan 8.190 nan 0.000 0.487 106 N N 0.808 119.508 118.700 0.001 0.000 2.387 106 N HA 0.272 5.012 4.740 0.000 0.000 0.176 106 N C 1.113 176.631 175.510 0.013 0.000 1.022 106 N CA 0.513 53.566 53.050 0.005 0.000 0.883 106 N CB -0.003 38.487 38.487 0.005 0.000 1.019 106 N HN 0.547 nan 8.380 nan 0.000 0.435 107 A N 3.145 125.977 122.820 0.020 0.000 2.583 107 A HA 0.044 4.364 4.320 0.000 0.000 0.249 107 A C -2.061 175.541 177.584 0.030 0.000 1.035 107 A CA -0.633 51.421 52.037 0.028 0.000 0.777 107 A CB -0.266 18.758 19.000 0.040 0.000 0.942 107 A HN 0.232 nan 8.150 nan 0.000 0.516 108 P HA 0.199 nan 4.420 nan 0.000 0.269 108 P C -2.523 174.796 177.300 0.032 0.000 1.215 108 P CA -1.087 62.028 63.100 0.025 0.000 0.780 108 P CB -0.290 31.422 31.700 0.020 0.000 0.898 109 P HA 0.092 nan 4.420 nan 0.000 0.268 109 P C -0.080 177.238 177.300 0.030 0.000 1.208 109 P CA 0.349 63.470 63.100 0.036 0.000 0.777 109 P CB 0.436 32.154 31.700 0.031 0.000 0.875 110 I N -1.555 119.033 120.570 0.030 0.000 2.750 110 I HA 0.585 4.755 4.170 0.000 0.000 0.308 110 I C 0.424 176.551 176.117 0.017 0.000 1.016 110 I CA -0.855 60.458 61.300 0.022 0.000 1.098 110 I CB 2.259 40.271 38.000 0.020 0.000 1.279 110 I HN 0.346 nan 8.210 nan 0.000 0.454 111 S N 1.056 116.765 115.700 0.015 0.000 2.760 111 S HA 0.363 4.834 4.470 0.000 0.000 0.263 111 S C -0.135 174.474 174.600 0.013 0.000 1.007 111 S CA -0.626 57.582 58.200 0.013 0.000 1.358 111 S CB -0.163 63.047 63.200 0.016 0.000 1.228 111 S HN 0.752 nan 8.310 nan 0.000 0.684 112 K N 2.545 122.954 120.400 0.014 0.000 2.371 112 K HA 0.568 4.888 4.320 0.000 0.000 0.251 112 K C -3.152 173.456 176.600 0.013 0.000 0.934 112 K CA -2.501 53.796 56.287 0.016 0.000 0.798 112 K CB 1.814 34.326 32.500 0.020 0.000 1.204 112 K HN 0.014 nan 8.250 nan 0.000 0.427 113 P HA -0.126 nan 4.420 nan 0.000 0.264 113 P C 0.596 177.904 177.300 0.013 0.000 1.183 113 P CA 1.083 64.190 63.100 0.012 0.000 0.763 113 P CB 0.673 32.384 31.700 0.017 0.000 0.807 114 G N 1.982 110.788 108.800 0.009 0.000 2.308 114 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 114 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 114 G C 0.223 175.129 174.900 0.009 0.000 1.032 114 G CA -0.315 44.791 45.100 0.010 0.000 0.623 114 G HN 0.594 nan 8.290 nan 0.000 0.506 115 Q N 1.366 121.171 119.800 0.009 0.000 2.332 115 Q HA 0.484 4.824 4.340 0.000 0.000 0.263 115 Q C 0.325 176.328 176.000 0.004 0.000 0.979 115 Q CA 0.678 56.487 55.803 0.010 0.000 0.885 115 Q CB 0.597 29.342 28.738 0.012 0.000 1.218 115 Q HN 0.691 nan 8.270 nan 0.000 0.405 116 K N 1.867 122.272 120.400 0.009 0.000 2.536 116 K HA 0.571 4.891 4.320 0.000 0.000 0.269 116 K C -1.423 175.193 176.600 0.028 0.000 0.965 116 K CA -0.789 55.502 56.287 0.007 0.000 0.860 116 K CB 1.320 33.821 32.500 0.002 0.000 1.423 116 K HN 0.457 nan 8.250 nan 0.000 0.438 117 I N 2.111 122.706 120.570 0.043 0.000 2.418 117 I HA 0.259 4.429 4.170 0.000 0.000 0.287 117 I C -0.869 175.320 176.117 0.120 0.000 1.008 117 I CA -0.673 60.681 61.300 0.090 0.000 1.104 117 I CB 2.362 40.447 38.000 0.141 0.000 1.264 117 I HN 0.684 nan 8.210 nan 0.000 0.438 118 T N 4.397 119.011 114.554 0.100 0.000 2.885 118 T HA 0.354 4.704 4.350 0.000 0.000 0.285 118 T C -0.662 174.096 174.700 0.096 0.000 1.019 118 T CA -0.400 61.761 62.100 0.103 0.000 1.010 118 T CB 1.421 70.328 68.868 0.064 0.000 1.022 118 T HN 0.517 nan 8.240 nan 0.000 0.466 119 c N 3.223 121.882 118.600 0.099 0.000 2.492 119 c HA 0.374 4.944 4.570 0.000 0.000 0.284 119 c C 1.924 176.042 174.090 0.046 0.000 1.082 119 c CA -1.004 55.360 56.329 0.059 0.000 1.555 119 c CB -0.582 41.952 42.510 0.040 0.000 1.798 119 c HN 1.078 nan 8.230 nan 0.000 0.413 120 K N 1.405 121.826 120.400 0.036 0.000 2.127 120 K HA -0.238 4.082 4.320 0.000 0.000 0.208 120 K C 1.810 178.424 176.600 0.022 0.000 1.047 120 K CA 1.955 58.259 56.287 0.029 0.000 0.927 120 K CB 0.209 32.722 32.500 0.023 0.000 0.716 120 K HN 0.648 nan 8.250 nan 0.000 0.450 121 E N 0.759 120.968 120.200 0.016 0.000 2.015 121 E HA -0.154 4.196 4.350 0.000 0.000 0.191 121 E C 1.509 178.116 176.600 0.011 0.000 0.991 121 E CA 1.584 57.990 56.400 0.010 0.000 0.802 121 E CB -0.201 29.501 29.700 0.002 0.000 0.759 121 E HN 0.276 nan 8.360 nan 0.000 0.447 122 N N 0.074 118.780 118.700 0.010 0.000 2.467 122 N HA -0.050 4.690 4.740 0.000 0.000 0.184 122 N C -0.645 174.883 175.510 0.030 0.000 1.106 122 N CA 0.323 53.380 53.050 0.013 0.000 0.892 122 N CB 0.203 38.690 38.487 -0.001 0.000 0.969 122 N HN -0.051 nan 8.380 nan 0.000 0.454 123 K N 0.277 120.700 120.400 0.038 0.000 3.239 123 K HA -0.128 4.192 4.320 0.000 0.000 0.270 123 K C -0.753 175.890 176.600 0.071 0.000 1.049 123 K CA 1.038 57.354 56.287 0.047 0.000 0.769 123 K CB -2.704 29.817 32.500 0.036 0.000 1.305 123 K HN 0.570 nan 8.250 nan 0.000 0.469 124 T N -2.100 112.516 114.554 0.103 0.000 2.901 124 T HA 0.797 5.147 4.350 0.000 0.000 0.293 124 T C -0.332 174.502 174.700 0.224 0.000 1.084 124 T CA -0.662 61.543 62.100 0.176 0.000 1.008 124 T CB 3.153 72.159 68.868 0.230 0.000 1.170 124 T HN 0.305 nan 8.240 nan 0.000 0.509 125 E N -0.224 120.129 120.200 0.255 0.000 2.416 125 E HA 0.667 5.017 4.350 0.000 0.000 0.280 125 E C -1.793 174.728 176.600 -0.131 0.000 1.055 125 E CA -1.571 54.926 56.400 0.161 0.000 0.825 125 E CB 1.218 30.959 29.700 0.068 0.000 1.312 125 E HN 1.008 nan 8.360 nan 0.000 0.452 126 A N 1.412 124.089 122.820 -0.239 0.000 2.393 126 A HA 0.769 5.089 4.320 0.000 0.000 0.306 126 A C -1.235 176.241 177.584 -0.179 0.000 1.050 126 A CA -0.744 51.016 52.037 -0.463 0.000 0.724 126 A CB 1.724 20.272 19.000 -0.754 0.000 1.248 126 A HN 0.540 nan 8.150 nan 0.000 0.424 127 K N 2.926 123.239 120.400 -0.145 0.000 2.553 127 K HA 0.484 4.804 4.320 0.000 0.000 0.250 127 K C -1.207 175.357 176.600 -0.059 0.000 0.953 127 K CA -0.702 55.542 56.287 -0.072 0.000 0.800 127 K CB 0.991 33.464 32.500 -0.046 0.000 1.243 127 K HN 0.580 nan 8.250 nan 0.000 0.435 128 I N 4.946 125.493 120.570 -0.038 0.000 2.474 128 I HA 0.234 4.404 4.170 0.000 0.000 0.287 128 I C 0.602 176.710 176.117 -0.014 0.000 1.048 128 I CA -0.362 60.922 61.300 -0.025 0.000 1.383 128 I CB 0.471 38.464 38.000 -0.013 0.000 1.412 128 I HN 0.513 nan 8.210 nan 0.000 0.531 129 V N 4.377 124.284 119.914 -0.011 0.000 3.165 129 V HA 0.620 4.740 4.120 0.000 0.000 0.309 129 V C -0.896 175.198 176.094 0.001 0.000 1.267 129 V CA -1.055 61.242 62.300 -0.004 0.000 1.067 129 V CB 2.616 34.434 31.823 -0.009 0.000 1.082 129 V HN 0.470 nan 8.190 nan 0.000 0.451 130 L N 1.399 122.626 121.223 0.006 0.000 2.316 130 L HA 0.506 4.847 4.340 0.000 0.000 0.280 130 L C -0.909 175.964 176.870 0.005 0.000 1.006 130 L CA -0.306 54.540 54.840 0.011 0.000 0.836 130 L CB 1.372 43.445 42.059 0.024 0.000 1.221 130 L HN 0.745 nan 8.230 nan 0.000 0.418 131 D N 3.352 123.750 120.400 -0.003 0.000 2.435 131 D HA 0.004 4.644 4.640 0.000 0.000 0.230 131 D C 0.274 176.565 176.300 -0.015 0.000 1.215 131 D CA 0.391 54.384 54.000 -0.013 0.000 0.947 131 D CB 0.199 40.986 40.800 -0.022 0.000 1.048 131 D HN 0.361 nan 8.370 nan 0.000 0.512 132 N N 2.840 121.538 118.700 -0.002 0.000 3.034 132 N HA 0.009 4.749 4.740 0.000 0.000 0.265 132 N C 1.114 176.621 175.510 -0.004 0.000 1.166 132 N CA -0.250 52.806 53.050 0.009 0.000 1.081 132 N CB 0.191 38.698 38.487 0.034 0.000 1.378 132 N HN 0.209 nan 8.380 nan 0.000 0.520 133 K N 2.096 122.473 120.400 -0.038 0.000 2.464 133 K HA 0.085 4.405 4.320 0.000 0.000 0.206 133 K C 0.873 177.418 176.600 -0.092 0.000 1.186 133 K CA 0.199 56.458 56.287 -0.048 0.000 0.990 133 K CB 0.239 32.709 32.500 -0.049 0.000 1.003 133 K HN 0.216 nan 8.250 nan 0.000 0.562 134 I N 0.639 121.096 120.570 -0.188 0.000 2.339 134 I HA 0.097 4.267 4.170 0.000 0.000 0.245 134 I C 0.736 176.603 176.117 -0.417 0.000 1.096 134 I CA 0.873 61.922 61.300 -0.417 0.000 1.408 134 I CB -0.555 37.001 38.000 -0.741 0.000 1.092 134 I HN -0.061 nan 8.210 nan 0.000 0.423 135 F N 1.951 121.921 119.950 0.035 0.000 2.542 135 F HA 0.377 4.904 4.527 0.000 0.000 0.323 135 F C -2.294 173.596 175.800 0.150 0.000 1.411 135 F CA -2.033 56.011 58.000 0.074 0.000 1.124 135 F CB 0.353 39.361 39.000 0.014 0.000 1.331 135 F HN -0.145 nan 8.300 nan 0.000 0.560 136 P HA 0.124 nan 4.420 nan 0.000 0.269 136 P C 0.935 178.341 177.300 0.177 0.000 1.215 136 P CA 0.770 63.975 63.100 0.176 0.000 0.780 136 P CB 0.876 32.636 31.700 0.100 0.000 0.898 137 G N -0.234 108.613 108.800 0.078 0.000 2.175 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 137 G C -0.307 174.515 174.900 -0.130 0.000 0.979 137 G CA 0.086 45.164 45.100 -0.037 0.000 0.663 137 G HN 0.466 nan 8.290 nan 0.000 0.533 138 Y N -1.226 119.124 120.300 0.084 0.000 2.549 138 Y HA 0.796 5.346 4.550 0.000 0.000 0.339 138 Y C 0.349 176.290 175.900 0.069 0.000 1.053 138 Y CA -0.989 57.151 58.100 0.067 0.000 1.105 138 Y CB 2.059 40.544 38.460 0.041 0.000 1.258 138 Y HN 0.219 nan 8.280 nan 0.000 0.478 139 I N 2.535 123.268 120.570 0.271 0.000 2.710 139 I HA 0.337 4.507 4.170 0.000 0.000 0.290 139 I C -1.975 174.256 176.117 0.190 0.000 1.318 139 I CA -0.447 60.964 61.300 0.186 0.000 1.045 139 I CB 1.187 39.274 38.000 0.146 0.000 1.307 139 I HN 0.473 nan 8.210 nan 0.000 0.424 140 L N 7.774 129.101 121.223 0.174 0.000 2.325 140 L HA 0.625 4.965 4.340 0.000 0.000 0.279 140 L C -0.698 176.387 176.870 0.360 0.000 1.054 140 L CA -0.819 54.161 54.840 0.233 0.000 0.804 140 L CB 1.660 43.774 42.059 0.092 0.000 1.200 140 L HN 0.515 nan 8.230 nan 0.000 0.436 141 I N -0.124 120.695 120.570 0.416 0.000 2.569 141 I HA 0.459 4.629 4.170 0.000 0.000 0.290 141 I C -0.798 175.445 176.117 0.210 0.000 1.088 141 I CA -0.681 60.791 61.300 0.288 0.000 1.047 141 I CB 1.824 39.924 38.000 0.167 0.000 1.237 141 I HN 0.432 nan 8.210 nan 0.000 0.421 142 K N 5.229 125.498 120.400 -0.219 0.000 2.281 142 K HA 0.874 5.194 4.320 0.000 0.000 0.272 142 K C -0.868 175.588 176.600 -0.241 0.000 1.048 142 K CA -0.244 55.671 56.287 -0.620 0.000 0.898 142 K CB 0.980 32.586 32.500 -1.490 0.000 1.128 142 K HN 0.986 nan 8.250 nan 0.000 0.460 143 A N 2.811 125.610 122.820 -0.035 0.000 2.529 143 A HA 0.300 4.620 4.320 0.000 0.000 0.296 143 A C -1.808 175.816 177.584 0.067 0.000 1.205 143 A CA -0.753 51.284 52.037 -0.001 0.000 0.671 143 A CB 1.029 20.015 19.000 -0.024 0.000 1.301 143 A HN 0.800 nan 8.150 nan 0.000 0.450 144 H N 1.178 120.222 119.070 -0.043 0.000 2.685 144 H HA 0.487 5.043 4.556 0.000 0.000 0.286 144 H C -0.987 174.280 175.328 -0.103 0.000 1.102 144 H CA -0.434 55.594 56.048 -0.034 0.000 1.254 144 H CB 0.728 30.468 29.762 -0.036 0.000 1.397 144 H HN 0.574 nan 8.280 nan 0.000 0.473 145 M N 6.476 125.807 119.600 -0.448 0.000 2.194 145 M HA 0.129 4.609 4.480 0.000 0.000 0.347 145 M C -0.667 175.426 176.300 -0.346 0.000 1.439 145 M CA 0.164 55.187 55.300 -0.462 0.000 1.131 145 M CB -0.534 31.602 32.600 -0.773 0.000 1.733 145 M HN 0.774 nan 8.290 nan 0.000 0.467 146 N N 1.811 120.413 118.700 -0.165 0.000 2.629 146 N HA 0.429 5.169 4.740 0.000 0.000 0.279 146 N C -0.513 174.956 175.510 -0.068 0.000 1.344 146 N CA -1.059 51.950 53.050 -0.069 0.000 0.789 146 N CB 0.965 39.490 38.487 0.064 0.000 1.508 146 N HN 0.428 nan 8.380 nan 0.000 0.516 147 D N 0.337 120.712 120.400 -0.041 0.000 2.123 147 D HA -0.198 4.442 4.640 0.000 0.000 0.196 147 D C 1.404 177.681 176.300 -0.038 0.000 0.992 147 D CA 1.543 55.519 54.000 -0.041 0.000 0.833 147 D CB -0.038 40.746 40.800 -0.026 0.000 0.954 147 D HN 0.587 nan 8.370 nan 0.000 0.455 148 K N 0.294 120.680 120.400 -0.024 0.000 2.097 148 K HA -0.144 4.176 4.320 0.000 0.000 0.206 148 K C 2.152 178.733 176.600 -0.031 0.000 1.049 148 K CA 0.539 56.813 56.287 -0.022 0.000 0.933 148 K CB -0.107 32.385 32.500 -0.013 0.000 0.717 148 K HN -0.005 nan 8.250 nan 0.000 0.442 149 L N 1.115 122.314 121.223 -0.040 0.000 2.093 149 L HA -0.079 4.261 4.340 0.000 0.000 0.208 149 L C 1.953 178.777 176.870 -0.076 0.000 1.085 149 L CA 1.239 56.046 54.840 -0.055 0.000 0.755 149 L CB -0.470 41.549 42.059 -0.067 0.000 0.904 149 L HN 0.229 nan 8.230 nan 0.000 0.435 150 L N -0.949 120.219 121.223 -0.092 0.000 2.141 150 L HA -0.111 4.229 4.340 0.000 0.000 0.209 150 L C 2.202 179.031 176.870 -0.068 0.000 1.094 150 L CA 1.748 56.528 54.840 -0.099 0.000 0.763 150 L CB -0.382 41.613 42.059 -0.107 0.000 0.908 150 L HN 0.294 nan 8.230 nan 0.000 0.437 151 M N -1.455 118.114 119.600 -0.051 0.000 2.288 151 M HA -0.015 4.465 4.480 0.000 0.000 0.266 151 M C 2.291 178.574 176.300 -0.029 0.000 1.072 151 M CA 1.169 56.448 55.300 -0.035 0.000 1.132 151 M CB -0.611 31.973 32.600 -0.027 0.000 1.386 151 M HN 0.393 nan 8.290 nan 0.000 0.432 152 A N 1.334 124.136 122.820 -0.030 0.000 1.877 152 A HA -0.146 4.174 4.320 0.000 0.000 0.216 152 A C 2.089 179.660 177.584 -0.022 0.000 1.186 152 A CA 1.482 53.505 52.037 -0.023 0.000 0.620 152 A CB -0.898 18.088 19.000 -0.023 0.000 0.822 152 A HN 0.418 nan 8.150 nan 0.000 0.443 153 I N -0.423 120.129 120.570 -0.030 0.000 2.163 153 I HA -0.285 3.885 4.170 0.000 0.000 0.243 153 I C 2.511 178.617 176.117 -0.019 0.000 1.085 153 I CA 1.809 63.093 61.300 -0.025 0.000 1.347 153 I CB -0.499 37.476 38.000 -0.043 0.000 1.044 153 I HN 0.448 nan 8.210 nan 0.000 0.408 154 E N 0.486 120.668 120.200 -0.029 0.000 2.150 154 E HA -0.186 4.164 4.350 0.000 0.000 0.193 154 E C 1.788 178.393 176.600 0.008 0.000 0.985 154 E CA 0.716 57.105 56.400 -0.018 0.000 0.814 154 E CB 0.036 29.716 29.700 -0.032 0.000 0.752 154 E HN 0.218 nan 8.360 nan 0.000 0.466 155 K N 0.815 121.215 120.400 -0.001 0.000 2.525 155 K HA 0.052 4.372 4.320 0.000 0.000 0.192 155 K C 0.193 176.789 176.600 -0.007 0.000 1.029 155 K CA 0.305 56.592 56.287 -0.000 0.000 1.029 155 K CB 0.041 32.537 32.500 -0.006 0.000 0.814 155 K HN 0.029 nan 8.250 nan 0.000 0.503 156 T N 2.356 116.907 114.554 -0.004 0.000 2.901 156 T HA 0.068 4.418 4.350 0.000 0.000 0.301 156 T C -1.660 173.022 174.700 -0.030 0.000 1.012 156 T CA -1.272 60.820 62.100 -0.013 0.000 1.135 156 T CB 1.288 70.157 68.868 0.003 0.000 0.936 156 T HN -0.049 nan 8.240 nan 0.000 0.539 157 P HA -0.203 nan 4.420 nan 0.000 0.214 157 P C 0.932 178.093 177.300 -0.232 0.000 1.164 157 P CA 1.424 64.389 63.100 -0.224 0.000 0.942 157 P CB 0.077 31.564 31.700 -0.356 0.000 0.791 158 H N -1.979 117.110 119.070 0.033 0.000 2.568 158 H HA 0.299 4.855 4.556 0.000 0.000 0.302 158 H C -0.097 175.263 175.328 0.054 0.000 1.065 158 H CA -0.109 55.961 56.048 0.037 0.000 1.140 158 H CB -0.513 29.266 29.762 0.029 0.000 1.474 158 H HN -0.001 nan 8.280 nan 0.000 0.545 159 V N 1.248 121.242 119.914 0.133 0.000 2.581 159 V HA 0.179 4.299 4.120 0.000 0.000 0.303 159 V C -0.486 175.711 176.094 0.173 0.000 1.041 159 V CA -0.848 61.525 62.300 0.122 0.000 0.907 159 V CB 2.267 34.130 31.823 0.066 0.000 0.994 159 V HN 0.161 nan 8.190 nan 0.000 0.442 160 F N 7.099 127.052 119.950 0.005 0.000 2.660 160 F HA 0.634 5.161 4.527 0.000 0.000 0.352 160 F C 0.159 175.955 175.800 -0.007 0.000 1.257 160 F CA -1.190 56.808 58.000 -0.004 0.000 1.200 160 F CB 0.069 39.062 39.000 -0.012 0.000 1.473 160 F HN 0.763 nan 8.300 nan 0.000 0.561 161 R N 1.993 122.267 120.500 -0.376 0.000 3.090 161 R HA -0.187 4.154 4.340 0.000 0.000 0.623 161 R C -3.133 172.999 176.300 -0.280 0.000 0.950 161 R CA -0.091 55.770 56.100 -0.397 0.000 1.854 161 R CB -2.026 27.911 30.300 -0.604 0.000 1.842 161 R HN 0.343 nan 8.270 nan 0.000 0.606 162 P HA 0.200 nan 4.420 nan 0.000 0.282 162 P C -0.592 176.685 177.300 -0.038 0.000 1.287 162 P CA -0.859 62.217 63.100 -0.040 0.000 0.792 162 P CB 0.599 32.302 31.700 0.006 0.000 1.163 163 V N 2.252 122.200 119.914 0.057 0.000 2.470 163 V HA 0.112 4.232 4.120 0.000 0.000 0.276 163 V C 0.514 176.637 176.094 0.048 0.000 1.040 163 V CA 0.410 62.747 62.300 0.062 0.000 1.008 163 V CB -0.276 31.617 31.823 0.117 0.000 0.990 163 V HN 0.376 nan 8.190 nan 0.000 0.477 164 M N 5.267 124.878 119.600 0.019 0.000 2.573 164 M HA 0.646 5.126 4.480 0.000 0.000 0.309 164 M C -0.681 175.633 176.300 0.023 0.000 1.202 164 M CA -0.824 54.487 55.300 0.018 0.000 0.975 164 M CB 1.644 34.239 32.600 -0.008 0.000 1.600 164 M HN 0.278 nan 8.290 nan 0.000 0.479 165 V N 0.576 120.503 119.914 0.022 0.000 2.674 165 V HA 0.468 4.588 4.120 0.000 0.000 0.279 165 V C 0.341 176.443 176.094 0.015 0.000 1.051 165 V CA -0.044 62.267 62.300 0.018 0.000 0.912 165 V CB 1.462 33.294 31.823 0.016 0.000 1.044 165 V HN 1.136 nan 8.190 nan 0.000 0.464 166 G N 3.222 112.028 108.800 0.011 0.000 2.204 166 G HA2 0.164 4.124 3.960 0.000 0.000 0.244 166 G HA3 0.164 4.124 3.960 0.000 0.000 0.244 166 G C 1.216 176.120 174.900 0.006 0.000 1.062 166 G CA 0.765 45.870 45.100 0.009 0.000 0.798 166 G HN 2.356 nan 8.290 nan 0.000 0.496 167 G N -1.035 107.768 108.800 0.005 0.000 2.245 167 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 167 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 167 G C 0.414 175.310 174.900 -0.006 0.000 0.985 167 G CA 1.541 46.640 45.100 -0.001 0.000 0.625 167 G HN 1.876 nan 8.290 nan 0.000 0.536 168 K N -0.031 120.370 120.400 0.002 0.000 2.328 168 K HA 0.682 5.002 4.320 0.000 0.000 0.246 168 K C -3.227 173.391 176.600 0.030 0.000 0.955 168 K CA -2.590 53.699 56.287 0.003 0.000 0.817 168 K CB 2.336 34.839 32.500 0.005 0.000 1.208 168 K HN -0.045 nan 8.250 nan 0.000 0.432 169 P HA -0.113 nan 4.420 nan 0.000 0.264 169 P C -0.722 176.700 177.300 0.203 0.000 1.179 169 P CA -0.157 63.023 63.100 0.132 0.000 0.763 169 P CB 0.346 32.114 31.700 0.112 0.000 0.806 170 V N 5.293 125.302 119.914 0.159 0.000 2.385 170 V HA 0.260 4.380 4.120 0.000 0.000 0.269 170 V C -2.072 173.986 176.094 -0.060 0.000 1.043 170 V CA -2.124 60.212 62.300 0.059 0.000 0.906 170 V CB 0.704 32.539 31.823 0.020 0.000 0.995 170 V HN 0.475 nan 8.190 nan 0.000 0.467 171 P HA 0.284 nan 4.420 nan 0.000 0.271 171 P C -0.561 176.590 177.300 -0.249 0.000 1.226 171 P CA -0.025 62.804 63.100 -0.452 0.000 0.765 171 P CB 0.492 32.023 31.700 -0.282 0.000 0.835 172 L N 3.781 124.863 121.223 -0.235 0.000 2.289 172 L HA 0.351 4.691 4.340 0.000 0.000 0.285 172 L C 0.918 177.753 176.870 -0.059 0.000 1.049 172 L CA -1.067 53.701 54.840 -0.119 0.000 0.804 172 L CB 0.598 42.591 42.059 -0.109 0.000 1.195 172 L HN 0.184 nan 8.230 nan 0.000 0.428 173 K N 1.740 122.101 120.400 -0.064 0.000 2.355 173 K HA -0.029 4.291 4.320 0.000 0.000 0.270 173 K C 0.849 177.435 176.600 -0.024 0.000 1.003 173 K CA 0.001 56.270 56.287 -0.030 0.000 0.957 173 K CB 1.025 33.499 32.500 -0.043 0.000 0.939 173 K HN 0.467 nan 8.250 nan 0.000 0.482 174 E N 2.297 122.521 120.200 0.039 0.000 2.097 174 E HA -0.234 4.116 4.350 0.000 0.000 0.196 174 E C 0.922 177.479 176.600 -0.071 0.000 1.000 174 E CA 1.824 58.250 56.400 0.043 0.000 0.804 174 E CB 0.177 29.934 29.700 0.096 0.000 0.740 174 E HN 0.532 nan 8.360 nan 0.000 0.454 175 E N 0.231 120.396 120.200 -0.059 0.000 2.153 175 E HA -0.166 4.184 4.350 0.000 0.000 0.194 175 E C 1.935 178.464 176.600 -0.118 0.000 0.988 175 E CA 1.250 57.604 56.400 -0.076 0.000 0.811 175 E CB -0.202 29.466 29.700 -0.053 0.000 0.746 175 E HN 0.434 nan 8.360 nan 0.000 0.466 176 E N 0.433 120.549 120.200 -0.139 0.000 2.047 176 E HA -0.158 4.192 4.350 0.000 0.000 0.191 176 E C 1.938 178.385 176.600 -0.255 0.000 0.987 176 E CA 1.249 57.543 56.400 -0.176 0.000 0.799 176 E CB 0.137 29.734 29.700 -0.172 0.000 0.752 176 E HN 0.106 nan 8.360 nan 0.000 0.449 177 V N 1.261 120.969 119.914 -0.343 0.000 2.343 177 V HA -0.286 3.834 4.120 0.000 0.000 0.247 177 V C 2.421 178.276 176.094 -0.399 0.000 1.051 177 V CA 2.044 64.032 62.300 -0.520 0.000 1.036 177 V CB -0.587 30.640 31.823 -0.994 0.000 0.654 177 V HN 0.323 nan 8.190 nan 0.000 0.451 178 Q N -0.220 119.410 119.800 -0.282 0.000 2.084 178 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 178 Q C 2.283 178.201 176.000 -0.137 0.000 0.978 178 Q CA 1.564 57.261 55.803 -0.176 0.000 0.844 178 Q CB -0.256 28.419 28.738 -0.106 0.000 0.898 178 Q HN 0.637 nan 8.270 nan 0.000 0.426 179 N N 1.038 119.656 118.700 -0.137 0.000 2.084 179 N HA -0.156 4.584 4.740 0.000 0.000 0.190 179 N C 1.969 177.424 175.510 -0.091 0.000 1.030 179 N CA 1.450 54.440 53.050 -0.100 0.000 0.849 179 N CB -0.275 38.153 38.487 -0.098 0.000 1.012 179 N HN 0.446 nan 8.380 nan 0.000 0.423 180 I N -1.691 118.779 120.570 -0.166 0.000 2.546 180 I HA -0.070 4.100 4.170 0.000 0.000 0.255 180 I C 1.793 177.902 176.117 -0.013 0.000 1.163 180 I CA 0.901 62.101 61.300 -0.167 0.000 1.457 180 I CB -0.247 37.433 38.000 -0.533 0.000 1.092 180 I HN -0.041 nan 8.210 nan 0.000 0.434 181 L N 1.349 122.519 121.223 -0.087 0.000 2.131 181 L HA -0.061 4.279 4.340 0.000 0.000 0.206 181 L C 2.131 179.004 176.870 0.004 0.000 1.087 181 L CA 1.481 56.297 54.840 -0.039 0.000 0.767 181 L CB -0.776 41.216 42.059 -0.112 0.000 0.917 181 L HN 0.344 nan 8.230 nan 0.000 0.441 182 N N -0.479 118.213 118.700 -0.013 0.000 2.520 182 N HA -0.173 4.567 4.740 0.000 0.000 0.185 182 N C 1.527 177.047 175.510 0.016 0.000 1.068 182 N CA 0.461 53.509 53.050 -0.004 0.000 0.911 182 N CB 0.090 38.568 38.487 -0.016 0.000 0.961 182 N HN 0.477 nan 8.380 nan 0.000 0.446 183 Q N 0.217 120.049 119.800 0.052 0.000 2.398 183 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 183 Q C 1.684 177.699 176.000 0.025 0.000 0.932 183 Q CA 0.647 56.485 55.803 0.059 0.000 0.916 183 Q CB 0.384 29.208 28.738 0.143 0.000 1.024 183 Q HN 0.605 nan 8.270 nan 0.000 0.504 184 I N -4.372 116.231 120.570 0.054 0.000 4.327 184 I HA 0.209 4.379 4.170 0.000 0.000 0.331 184 I C 0.624 176.748 176.117 0.012 0.000 1.348 184 I CA -0.165 61.144 61.300 0.014 0.000 1.152 184 I CB 0.464 38.500 38.000 0.061 0.000 1.151 184 I HN -0.235 nan 8.210 nan 0.000 0.410 185 K N 1.748 122.157 120.400 0.016 0.000 2.811 185 K HA 0.399 4.719 4.320 0.000 0.000 0.217 185 K C 0.117 176.718 176.600 0.002 0.000 1.115 185 K CA -0.091 56.201 56.287 0.009 0.000 1.179 185 K CB 0.483 32.989 32.500 0.010 0.000 0.994 185 K HN 0.308 nan 8.250 nan 0.000 0.464 186 R N -1.957 118.541 120.500 -0.003 0.000 3.379 186 R HA 0.433 4.773 4.340 0.000 0.000 0.189 186 R C 0.465 176.759 176.300 -0.009 0.000 1.353 186 R CA -0.533 55.564 56.100 -0.005 0.000 0.804 186 R CB 0.539 30.835 30.300 -0.006 0.000 1.496 186 R HN 0.095 nan 8.270 nan 0.000 0.465 187 G N -0.067 108.727 108.800 -0.010 0.000 4.424 187 G HA2 0.349 4.309 3.960 0.000 0.000 0.287 187 G HA3 0.349 4.309 3.960 0.000 0.000 0.287 187 G C -1.251 173.642 174.900 -0.013 0.000 1.023 187 G CA 0.028 45.122 45.100 -0.011 0.000 0.790 187 G HN 0.112 nan 8.290 nan 0.000 0.468 188 V N 1.012 120.916 119.914 -0.018 0.000 2.398 188 V HA 0.546 4.666 4.120 0.000 0.000 0.282 188 V C -0.686 175.389 176.094 -0.031 0.000 1.014 188 V CA -0.697 61.591 62.300 -0.020 0.000 0.838 188 V CB 1.322 33.135 31.823 -0.016 0.000 1.018 188 V HN 0.216 nan 8.190 nan 0.000 0.432 189 K N 5.313 125.691 120.400 -0.036 0.000 2.690 189 K HA 0.447 4.767 4.320 0.000 0.000 0.264 189 K C -2.429 174.143 176.600 -0.048 0.000 1.040 189 K CA -0.863 55.392 56.287 -0.054 0.000 0.946 189 K CB 2.959 35.411 32.500 -0.079 0.000 1.268 189 K HN 0.554 nan 8.250 nan 0.000 0.473 190 P HA 0.369 nan 4.420 nan 0.000 0.346 190 P C 0.179 177.454 177.300 -0.042 0.000 1.306 190 P CA -0.288 62.792 63.100 -0.034 0.000 0.778 190 P CB 1.050 32.735 31.700 -0.025 0.000 1.710 191 S N -3.103 112.578 115.700 -0.031 0.000 2.761 191 S HA 0.147 4.618 4.470 0.000 0.000 0.273 191 S C -0.607 173.979 174.600 -0.023 0.000 1.073 191 S CA -0.131 58.050 58.200 -0.031 0.000 1.048 191 S CB -0.204 62.983 63.200 -0.023 0.000 0.955 191 S HN 0.474 nan 8.310 nan 0.000 0.500 192 K N 0.409 120.799 120.400 -0.016 0.000 2.985 192 K HA -0.118 4.202 4.320 0.000 0.000 0.599 192 K C -0.837 175.763 176.600 0.000 0.000 2.574 192 K CA 0.931 57.210 56.287 -0.012 0.000 1.987 192 K CB -1.394 31.088 32.500 -0.030 0.000 2.747 192 K HN 0.968 nan 8.250 nan 0.000 0.148 193 V N 2.394 122.316 119.914 0.013 0.000 3.882 193 V HA 0.184 4.304 4.120 0.000 0.000 0.239 193 V C -1.504 174.637 176.094 0.079 0.000 1.099 193 V CA -0.107 62.217 62.300 0.041 0.000 1.116 193 V CB 0.560 32.415 31.823 0.055 0.000 0.886 193 V HN 0.778 nan 8.190 nan 0.000 0.489 194 E N 5.585 125.814 120.200 0.049 0.000 5.777 194 E HA -0.135 4.215 4.350 0.000 0.000 0.177 194 E C -0.007 176.653 176.600 0.100 0.000 1.390 194 E CA 1.168 57.616 56.400 0.081 0.000 1.310 194 E CB -1.117 28.747 29.700 0.273 0.000 0.995 194 E HN 1.212 nan 8.360 nan 0.000 0.328 195 F N -1.169 118.610 119.950 -0.284 0.000 2.178 195 F HA -0.362 4.165 4.527 0.000 0.000 0.317 195 F C 1.356 177.064 175.800 -0.153 0.000 0.129 195 F CA 2.044 59.891 58.000 -0.255 0.000 0.909 195 F CB -0.571 38.194 39.000 -0.393 0.000 4.119 195 F HN 0.742 nan 8.300 nan 0.000 0.149 196 E N -1.488 118.781 120.200 0.114 0.000 2.377 196 E HA 0.244 4.594 4.350 0.000 0.000 0.277 196 E C -1.800 174.814 176.600 0.023 0.000 1.190 196 E CA -1.340 55.084 56.400 0.039 0.000 0.917 196 E CB 0.979 30.682 29.700 0.005 0.000 1.296 196 E HN 0.426 nan 8.360 nan 0.000 0.417 197 K N 0.300 120.701 120.400 0.001 0.000 2.451 197 K HA 0.227 4.547 4.320 0.000 0.000 0.280 197 K C 0.989 177.584 176.600 -0.009 0.000 1.020 197 K CA 1.925 58.205 56.287 -0.011 0.000 1.008 197 K CB 0.548 33.039 32.500 -0.015 0.000 0.917 197 K HN 0.909 nan 8.250 nan 0.000 0.478 198 G N 3.396 112.190 108.800 -0.010 0.000 2.217 198 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 198 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 198 G C -0.185 174.711 174.900 -0.006 0.000 0.990 198 G CA 0.064 45.157 45.100 -0.011 0.000 0.627 198 G HN 0.638 nan 8.290 nan 0.000 0.522 199 D N 2.260 122.663 120.400 0.005 0.000 2.349 199 D HA 0.286 4.926 4.640 0.000 0.000 0.266 199 D C 0.997 177.310 176.300 0.022 0.000 1.293 199 D CA 0.531 54.537 54.000 0.010 0.000 0.926 199 D CB 0.388 41.211 40.800 0.039 0.000 1.090 199 D HN 0.515 nan 8.370 nan 0.000 0.502 200 Q N 1.049 120.851 119.800 0.004 0.000 2.332 200 Q HA 0.331 4.671 4.340 0.000 0.000 0.263 200 Q C 0.372 176.386 176.000 0.023 0.000 0.979 200 Q CA -0.213 55.595 55.803 0.009 0.000 0.885 200 Q CB 1.479 30.215 28.738 -0.003 0.000 1.218 200 Q HN 0.372 nan 8.270 nan 0.000 0.405 201 V N -0.253 119.685 119.914 0.039 0.000 3.087 201 V HA 0.762 4.883 4.120 0.000 0.000 0.311 201 V C -0.979 175.148 176.094 0.054 0.000 1.333 201 V CA -1.211 61.125 62.300 0.061 0.000 1.054 201 V CB 2.321 34.215 31.823 0.119 0.000 1.123 201 V HN 0.838 nan 8.190 nan 0.000 0.473 202 R N -0.230 120.311 120.500 0.068 0.000 2.535 202 R HA 0.669 5.009 4.340 0.000 0.000 0.274 202 R C -2.003 174.345 176.300 0.081 0.000 1.090 202 R CA -0.516 55.623 56.100 0.066 0.000 0.930 202 R CB 2.366 32.692 30.300 0.042 0.000 1.223 202 R HN 0.754 nan 8.270 nan 0.000 0.441 203 V N 6.659 126.632 119.914 0.098 0.000 2.508 203 V HA 0.114 4.234 4.120 0.000 0.000 0.281 203 V C 1.558 177.693 176.094 0.068 0.000 1.041 203 V CA 0.048 62.415 62.300 0.110 0.000 1.016 203 V CB 0.948 32.880 31.823 0.181 0.000 0.984 203 V HN 0.775 nan 8.190 nan 0.000 0.478 204 I N 0.370 120.979 120.570 0.066 0.000 3.081 204 I HA 0.417 4.587 4.170 0.000 0.000 0.274 204 I C 0.835 176.971 176.117 0.032 0.000 1.178 204 I CA 0.740 62.065 61.300 0.041 0.000 1.460 204 I CB 0.383 38.411 38.000 0.047 0.000 1.137 204 I HN 0.549 nan 8.210 nan 0.000 0.443 205 E N 1.254 121.483 120.200 0.049 0.000 2.410 205 E HA 0.553 4.903 4.350 0.000 0.000 0.269 205 E C -0.259 176.371 176.600 0.050 0.000 0.937 205 E CA 0.222 56.644 56.400 0.037 0.000 0.793 205 E CB 2.427 32.150 29.700 0.038 0.000 1.314 205 E HN 0.407 nan 8.360 nan 0.000 0.447 206 G N 2.002 110.815 108.800 0.022 0.000 2.610 206 G HA2 -0.152 3.808 3.960 0.000 0.000 0.304 206 G HA3 -0.152 3.808 3.960 0.000 0.000 0.304 206 G C -2.056 172.811 174.900 -0.055 0.000 1.309 206 G CA -0.112 44.992 45.100 0.007 0.000 0.906 206 G HN 0.458 nan 8.290 nan 0.000 0.521 207 P HA 0.180 nan 4.420 nan 0.000 0.236 207 P C 0.829 177.900 177.300 -0.382 0.000 1.177 207 P CA 0.992 63.888 63.100 -0.340 0.000 0.773 207 P CB -0.026 31.360 31.700 -0.523 0.000 0.878 208 F N -0.942 119.096 119.950 0.147 0.000 2.708 208 F HA 0.345 4.872 4.527 0.000 0.000 0.300 208 F C 1.373 177.264 175.800 0.151 0.000 1.118 208 F CA -0.863 57.317 58.000 0.300 0.000 1.307 208 F CB -0.083 39.075 39.000 0.264 0.000 0.986 208 F HN -0.197 nan 8.300 nan 0.000 0.522 209 M N 1.319 120.963 119.600 0.074 0.000 2.261 209 M HA -0.082 4.398 4.480 0.000 0.000 0.350 209 M C 0.831 177.003 176.300 -0.214 0.000 1.343 209 M CA 1.211 56.488 55.300 -0.037 0.000 1.003 209 M CB 0.183 32.744 32.600 -0.064 0.000 1.848 209 M HN 0.470 nan 8.290 nan 0.000 0.456 210 N N 1.522 120.151 118.700 -0.118 0.000 2.951 210 N HA -0.216 4.524 4.740 0.000 0.000 0.213 210 N C -0.868 174.575 175.510 -0.112 0.000 0.877 210 N CA 1.421 54.379 53.050 -0.153 0.000 1.042 210 N CB -1.269 37.075 38.487 -0.240 0.000 1.005 210 N HN 0.642 nan 8.380 nan 0.000 0.604 211 F N 1.050 121.006 119.950 0.009 0.000 2.471 211 F HA 0.210 4.737 4.527 0.000 0.000 0.353 211 F C 1.534 177.321 175.800 -0.022 0.000 1.113 211 F CA 0.350 58.333 58.000 -0.028 0.000 1.262 211 F CB 0.730 39.737 39.000 0.012 0.000 1.146 211 F HN -0.036 nan 8.300 nan 0.000 0.578 212 T N 0.224 114.879 114.554 0.168 0.000 2.925 212 T HA 0.879 5.229 4.350 0.000 0.000 0.285 212 T C -0.127 174.593 174.700 0.033 0.000 1.021 212 T CA -0.525 61.620 62.100 0.076 0.000 1.042 212 T CB 1.904 70.796 68.868 0.040 0.000 1.037 212 T HN 0.887 nan 8.240 nan 0.000 0.481 213 G N 0.160 108.970 108.800 0.017 0.000 2.554 213 G HA2 0.572 4.532 3.960 0.000 0.000 0.306 213 G HA3 0.572 4.532 3.960 0.000 0.000 0.306 213 G C -1.372 173.523 174.900 -0.009 0.000 1.320 213 G CA -0.801 44.291 45.100 -0.013 0.000 0.800 213 G HN 0.821 nan 8.290 nan 0.000 0.481 214 T N 0.558 115.099 114.554 -0.023 0.000 2.792 214 T HA 0.476 4.826 4.350 0.000 0.000 0.280 214 T C -0.006 174.679 174.700 -0.024 0.000 0.990 214 T CA -0.234 61.856 62.100 -0.017 0.000 0.960 214 T CB 1.655 70.510 68.868 -0.022 0.000 0.939 214 T HN 0.454 nan 8.240 nan 0.000 0.439 215 V N 3.999 123.908 119.914 -0.010 0.000 2.425 215 V HA 0.079 4.199 4.120 0.000 0.000 0.276 215 V C 0.832 176.899 176.094 -0.044 0.000 1.017 215 V CA 0.343 62.626 62.300 -0.028 0.000 1.062 215 V CB 0.224 32.050 31.823 0.005 0.000 0.997 215 V HN 0.848 nan 8.190 nan 0.000 0.476 216 E N 6.222 126.381 120.200 -0.067 0.000 2.400 216 E HA 0.270 4.620 4.350 0.000 0.000 0.232 216 E C -0.254 176.289 176.600 -0.094 0.000 0.988 216 E CA -0.240 56.121 56.400 -0.065 0.000 0.823 216 E CB 0.179 29.846 29.700 -0.055 0.000 1.246 216 E HN 0.741 nan 8.360 nan 0.000 0.441 217 E N 1.952 122.092 120.200 -0.099 0.000 7.248 217 E HA -0.098 4.252 4.350 0.000 0.000 0.196 217 E C -1.411 175.031 176.600 -0.262 0.000 0.968 217 E CA -0.075 56.245 56.400 -0.132 0.000 1.630 217 E CB -0.743 28.893 29.700 -0.107 0.000 0.910 217 E HN 0.294 nan 8.360 nan 0.000 0.277 218 V N 5.149 124.959 119.914 -0.174 0.000 2.924 218 V HA 0.166 4.286 4.120 0.000 0.000 0.305 218 V C 0.731 176.712 176.094 -0.189 0.000 1.073 218 V CA 0.133 62.330 62.300 -0.172 0.000 1.098 218 V CB 0.985 32.800 31.823 -0.014 0.000 1.000 218 V HN 0.457 nan 8.190 nan 0.000 0.484 219 H N 3.097 122.218 119.070 0.085 0.000 2.552 219 H HA 0.268 4.824 4.556 0.000 0.000 0.311 219 H C -2.250 173.114 175.328 0.060 0.000 1.071 219 H CA -2.530 53.546 56.048 0.046 0.000 1.307 219 H CB 0.893 30.660 29.762 0.008 0.000 1.416 219 H HN 0.413 nan 8.280 nan 0.000 0.464 220 P HA -0.203 nan 4.420 nan 0.000 0.071 220 P C -0.036 177.319 177.300 0.091 0.000 0.576 220 P CA 0.654 63.817 63.100 0.105 0.000 1.101 220 P CB -0.988 30.755 31.700 0.071 0.000 1.695 221 E N 0.543 120.835 120.200 0.153 0.000 1.906 221 E HA -0.294 4.056 4.350 0.000 0.000 0.168 221 E C -0.214 176.336 176.600 -0.083 0.000 1.352 221 E CA 0.742 57.219 56.400 0.127 0.000 0.615 221 E CB -1.250 28.550 29.700 0.166 0.000 1.036 221 E HN 0.546 nan 8.360 nan 0.000 0.294 222 K N 1.146 121.442 120.400 -0.173 0.000 2.399 222 K HA 0.139 4.459 4.320 0.000 0.000 0.204 222 K C 0.037 176.387 176.600 -0.417 0.000 1.023 222 K CA -0.454 55.710 56.287 -0.205 0.000 1.127 222 K CB 0.433 32.868 32.500 -0.109 0.000 0.856 222 K HN 0.250 nan 8.250 nan 0.000 0.514 223 R N 1.329 121.259 120.500 -0.949 0.000 3.261 223 R HA -0.150 4.190 4.340 0.000 0.000 0.257 223 R C -1.095 174.690 176.300 -0.859 0.000 1.014 223 R CA 0.779 55.944 56.100 -1.559 0.000 0.681 223 R CB -1.662 28.219 30.300 -0.698 0.000 1.155 223 R HN 0.235 nan 8.270 nan 0.000 0.424 224 K N 0.550 120.611 120.400 -0.565 0.000 2.557 224 K HA 0.438 4.758 4.320 0.000 0.000 0.257 224 K C -0.779 175.964 176.600 0.239 0.000 0.933 224 K CA -0.957 55.333 56.287 0.005 0.000 0.820 224 K CB 1.814 34.336 32.500 0.037 0.000 1.330 224 K HN -0.144 nan 8.250 nan 0.000 0.432 225 L N 1.280 122.580 121.223 0.129 0.000 2.319 225 L HA 0.538 4.878 4.340 0.000 0.000 0.267 225 L C 0.154 176.992 176.870 -0.054 0.000 1.011 225 L CA -0.627 54.186 54.840 -0.045 0.000 0.818 225 L CB 1.747 43.690 42.059 -0.193 0.000 1.316 225 L HN 0.650 nan 8.230 nan 0.000 0.432 226 T N 1.762 116.212 114.554 -0.172 0.000 3.254 226 T HA 0.359 4.709 4.350 0.000 0.000 0.385 226 T C 0.072 174.715 174.700 -0.094 0.000 1.528 226 T CA -0.377 61.663 62.100 -0.100 0.000 1.212 226 T CB 0.368 69.147 68.868 -0.150 0.000 1.145 226 T HN 0.402 nan 8.240 nan 0.000 0.631 227 V N 1.786 121.652 119.914 -0.079 0.000 2.498 227 V HA 0.622 4.742 4.120 0.000 0.000 0.279 227 V C 0.232 176.266 176.094 -0.099 0.000 1.048 227 V CA -1.040 61.213 62.300 -0.079 0.000 0.967 227 V CB 0.982 32.769 31.823 -0.061 0.000 0.988 227 V HN 0.725 nan 8.190 nan 0.000 0.473 228 M N 8.062 127.612 119.600 -0.083 0.000 2.664 228 M HA 0.485 4.965 4.480 0.000 0.000 0.332 228 M C -0.345 175.896 176.300 -0.098 0.000 1.354 228 M CA -0.262 54.982 55.300 -0.093 0.000 1.399 228 M CB -0.536 32.024 32.600 -0.067 0.000 1.224 228 M HN 0.786 nan 8.290 nan 0.000 0.479 229 I N -0.627 119.858 120.570 -0.141 0.000 2.834 229 I HA 0.555 4.725 4.170 0.000 0.000 0.305 229 I C -0.106 175.905 176.117 -0.176 0.000 1.008 229 I CA -0.616 60.603 61.300 -0.134 0.000 1.273 229 I CB 1.531 39.450 38.000 -0.135 0.000 1.432 229 I HN 0.505 nan 8.210 nan 0.000 0.557 230 S N 4.897 120.492 115.700 -0.176 0.000 2.461 230 S HA 0.464 4.934 4.470 0.000 0.000 0.322 230 S C -0.274 174.073 174.600 -0.422 0.000 1.063 230 S CA -0.803 57.271 58.200 -0.210 0.000 1.120 230 S CB 0.112 63.239 63.200 -0.122 0.000 0.968 230 S HN 0.464 nan 8.310 nan 0.000 0.467 231 I N 6.214 126.513 120.570 -0.452 0.000 2.241 231 I HA 0.253 4.423 4.170 0.000 0.000 0.294 231 I C -0.174 175.848 176.117 -0.159 0.000 1.145 231 I CA -0.275 60.648 61.300 -0.630 0.000 1.261 231 I CB -1.433 36.342 38.000 -0.375 0.000 1.475 231 I HN 0.765 nan 8.210 nan 0.000 0.533 232 F N 4.444 124.303 119.950 -0.151 0.000 3.067 232 F HA -0.247 4.280 4.527 0.000 0.000 0.279 232 F C 1.530 177.312 175.800 -0.030 0.000 0.945 232 F CA 1.115 59.106 58.000 -0.015 0.000 0.948 232 F CB -1.692 37.324 39.000 0.027 0.000 0.898 232 F HN 0.736 nan 8.300 nan 0.000 0.746 233 G N -0.785 108.033 108.800 0.030 0.000 2.232 233 G HA2 -0.340 3.620 3.960 0.000 0.000 0.226 233 G HA3 -0.340 3.620 3.960 0.000 0.000 0.226 233 G C 0.303 175.198 174.900 -0.009 0.000 0.996 233 G CA -0.099 45.013 45.100 0.020 0.000 0.626 233 G HN 0.543 nan 8.290 nan 0.000 0.509 234 R N 1.381 121.868 120.500 -0.022 0.000 2.220 234 R HA 0.596 4.936 4.340 0.000 0.000 0.340 234 R C 0.675 176.923 176.300 -0.086 0.000 1.076 234 R CA -0.409 55.667 56.100 -0.040 0.000 0.920 234 R CB 0.028 30.312 30.300 -0.026 0.000 1.062 234 R HN 0.072 nan 8.270 nan 0.000 0.469 235 M N 3.956 123.514 119.600 -0.070 0.000 2.455 235 M HA 0.113 4.593 4.480 0.000 0.000 0.331 235 M C -0.486 175.756 176.300 -0.096 0.000 1.481 235 M CA 0.506 55.754 55.300 -0.086 0.000 1.362 235 M CB 0.218 32.782 32.600 -0.061 0.000 1.564 235 M HN 0.446 nan 8.290 nan 0.000 0.458 236 T N 6.488 120.957 114.554 -0.140 0.000 2.772 236 T HA 0.456 4.806 4.350 0.000 0.000 0.288 236 T C -2.347 172.233 174.700 -0.200 0.000 0.994 236 T CA -1.179 60.827 62.100 -0.156 0.000 0.951 236 T CB 1.418 70.177 68.868 -0.181 0.000 0.933 236 T HN 0.376 nan 8.240 nan 0.000 0.447 237 P HA 0.363 nan 4.420 nan 0.000 0.287 237 P C -0.528 176.655 177.300 -0.195 0.000 1.281 237 P CA -0.388 62.623 63.100 -0.148 0.000 0.781 237 P CB 1.134 32.783 31.700 -0.086 0.000 0.903 238 V N 0.262 120.027 119.914 -0.248 0.000 3.155 238 V HA 0.693 4.813 4.120 0.000 0.000 0.313 238 V C -0.507 175.523 176.094 -0.106 0.000 1.162 238 V CA -1.297 60.838 62.300 -0.275 0.000 1.048 238 V CB 1.932 33.334 31.823 -0.703 0.000 1.092 238 V HN 0.315 nan 8.190 nan 0.000 0.447 239 E N 0.840 121.028 120.200 -0.020 0.000 2.129 239 E HA 0.727 5.077 4.350 0.000 0.000 0.268 239 E C -1.367 175.275 176.600 0.070 0.000 0.900 239 E CA -0.210 56.217 56.400 0.045 0.000 0.755 239 E CB 1.168 30.907 29.700 0.065 0.000 1.117 239 E HN 0.775 nan 8.360 nan 0.000 0.410 240 L N 3.063 124.321 121.223 0.059 0.000 2.381 240 L HA 0.511 4.851 4.340 0.000 0.000 0.268 240 L C -0.339 176.570 176.870 0.064 0.000 0.997 240 L CA -1.290 53.594 54.840 0.073 0.000 0.818 240 L CB 1.954 44.056 42.059 0.071 0.000 1.310 240 L HN 0.425 nan 8.230 nan 0.000 0.416 241 D N 0.559 120.999 120.400 0.067 0.000 2.357 241 D HA 0.089 4.729 4.640 0.000 0.000 0.242 241 D C 0.937 177.326 176.300 0.149 0.000 1.153 241 D CA -0.180 53.857 54.000 0.061 0.000 0.918 241 D CB 0.730 41.550 40.800 0.033 0.000 1.181 241 D HN 0.221 nan 8.370 nan 0.000 0.435 242 F N 0.878 120.752 119.950 -0.126 0.000 2.154 242 F HA -0.169 4.358 4.527 0.000 0.000 0.301 242 F C 1.932 177.759 175.800 0.045 0.000 1.087 242 F CA 1.140 59.045 58.000 -0.159 0.000 1.274 242 F CB -0.663 38.316 39.000 -0.035 0.000 1.009 242 F HN 0.391 nan 8.300 nan 0.000 0.485 243 D N -0.566 119.983 120.400 0.247 0.000 2.352 243 D HA -0.069 4.571 4.640 0.000 0.000 0.236 243 D C 1.304 177.680 176.300 0.128 0.000 1.148 243 D CA 0.197 54.303 54.000 0.176 0.000 0.844 243 D CB -0.247 40.630 40.800 0.129 0.000 0.933 243 D HN 0.385 nan 8.370 nan 0.000 0.507 244 Q N -0.077 119.799 119.800 0.127 0.000 2.189 244 Q HA 0.198 4.538 4.340 0.000 0.000 0.223 244 Q C -0.362 175.705 176.000 0.111 0.000 0.828 244 Q CA -0.006 55.859 55.803 0.104 0.000 0.967 244 Q CB 1.530 30.326 28.738 0.097 0.000 1.139 244 Q HN 0.066 nan 8.270 nan 0.000 0.497 245 V N 0.387 120.382 119.914 0.136 0.000 3.046 245 V HA 0.412 4.532 4.120 0.000 0.000 0.316 245 V C -0.716 175.481 176.094 0.172 0.000 1.104 245 V CA -0.750 61.641 62.300 0.152 0.000 1.006 245 V CB 2.091 34.012 31.823 0.164 0.000 1.058 245 V HN 0.086 nan 8.190 nan 0.000 0.440 246 E N 1.688 121.967 120.200 0.132 0.000 2.272 246 E HA 0.362 4.713 4.350 0.000 0.000 0.269 246 E C -1.057 175.577 176.600 0.057 0.000 0.877 246 E CA -0.896 55.553 56.400 0.082 0.000 0.755 246 E CB 1.564 31.294 29.700 0.049 0.000 1.192 246 E HN 0.427 nan 8.360 nan 0.000 0.422 247 K N 4.027 124.421 120.400 -0.010 0.000 2.484 247 K HA 0.124 4.444 4.320 0.000 0.000 0.280 247 K C 0.622 177.204 176.600 -0.029 0.000 1.013 247 K CA 0.392 56.643 56.287 -0.060 0.000 1.029 247 K CB -0.157 32.256 32.500 -0.145 0.000 0.902 247 K HN 0.603 nan 8.250 nan 0.000 0.481 248 I N 0.000 120.559 120.570 -0.019 0.000 2.984 248 I HA 0.000 4.170 4.170 0.000 0.000 0.288 248 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 248 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494