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 2xox_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGSGIAE GLHAEGYAVC LHYHRSAAEA NTLAATLNAR DATA SEQUENCE RPNSAIPVQA DLSNVAXXXX XXXXXXXPVT LFKRCADLVA ACYTHWGRCD DATA SEQUENCE VLVNNXXXXX XXXXXXXXXX XXXXXXXXRE AMEAAAADLF GSNAMAPYFL DATA SEQUENCE IKAFAHRVAD TPAEQRGTNY SIVNMVDAMT SQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLXXXXXXXX XXXXXXXXXX XXXXXXXXSA DATA SEQUENCE AEVSDVVIFL CSSKAKYVTG TCVKVD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.620 174.700 -0.133 0.000 1.109 5 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 5 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 6 V N 4.188 124.007 119.914 -0.159 0.000 2.447 6 V HA 0.547 4.667 4.120 -0.000 0.000 0.292 6 V C -2.341 173.596 176.094 -0.263 0.000 1.021 6 V CA -1.764 60.402 62.300 -0.223 0.000 0.850 6 V CB 1.917 33.611 31.823 -0.214 0.000 1.005 6 V HN 0.734 nan 8.190 nan 0.000 0.426 7 P HA 0.259 nan 4.420 nan 0.000 0.269 7 P C -0.924 176.310 177.300 -0.109 0.000 1.215 7 P CA -0.073 62.895 63.100 -0.220 0.000 0.780 7 P CB 0.762 32.259 31.700 -0.338 0.000 0.898 8 V N 1.527 121.443 119.914 0.002 0.000 2.487 8 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 8 V C -0.162 175.998 176.094 0.110 0.000 1.028 8 V CA -0.595 61.697 62.300 -0.013 0.000 0.860 8 V CB 1.549 33.297 31.823 -0.124 0.000 0.991 8 V HN 0.697 nan 8.190 nan 0.000 0.427 9 A N 5.035 127.895 122.820 0.067 0.000 2.331 9 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 9 A C -1.190 176.427 177.584 0.056 0.000 1.138 9 A CA -0.533 51.501 52.037 -0.006 0.000 0.790 9 A CB 1.319 20.182 19.000 -0.229 0.000 1.206 9 A HN 0.819 nan 8.150 nan 0.000 0.470 10 L N 3.660 124.930 121.223 0.079 0.000 2.280 10 L HA 0.643 4.983 4.340 -0.000 0.000 0.287 10 L C -1.064 175.839 176.870 0.056 0.000 1.023 10 L CA -0.174 54.728 54.840 0.104 0.000 0.819 10 L CB 1.476 43.619 42.059 0.140 0.000 1.212 10 L HN 0.354 nan 8.230 nan 0.000 0.420 11 V N 4.610 124.565 119.914 0.068 0.000 2.313 11 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 11 V C 0.614 176.755 176.094 0.079 0.000 1.017 11 V CA -0.317 62.011 62.300 0.046 0.000 0.823 11 V CB 1.157 33.005 31.823 0.041 0.000 1.010 11 V HN 0.909 nan 8.190 nan 0.000 0.443 12 T N 1.248 115.806 114.554 0.007 0.000 2.748 12 T HA 0.420 4.769 4.350 -0.000 0.000 0.304 12 T C 1.224 175.989 174.700 0.108 0.000 1.041 12 T CA 0.351 62.415 62.100 -0.060 0.000 1.033 12 T CB 1.005 69.702 68.868 -0.285 0.000 0.995 12 T HN 1.799 nan 8.240 nan 0.000 0.536 13 G N 0.335 109.315 108.800 0.301 0.000 2.421 13 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.300 13 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.300 13 G C 0.869 175.885 174.900 0.193 0.000 0.974 13 G CA 0.258 45.522 45.100 0.272 0.000 1.062 13 G HN 1.532 nan 8.290 nan 0.000 0.514 14 A N -1.047 121.904 122.820 0.218 0.000 2.209 14 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 14 A C 2.387 180.024 177.584 0.088 0.000 1.158 14 A CA 1.757 53.874 52.037 0.133 0.000 0.742 14 A CB -0.039 19.045 19.000 0.140 0.000 0.790 14 A HN 1.715 nan 8.150 nan 0.000 0.472 15 A N -0.601 122.270 122.820 0.084 0.000 2.288 15 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 15 A C 1.032 178.639 177.584 0.038 0.000 1.199 15 A CA -0.181 51.880 52.037 0.040 0.000 0.891 15 A CB 0.053 19.058 19.000 0.008 0.000 0.923 15 A HN 0.413 nan 8.150 nan 0.000 0.500 16 K N 0.001 120.436 120.400 0.059 0.000 2.339 16 K HA 0.002 4.322 4.320 -0.000 0.000 0.260 16 K C 1.192 177.815 176.600 0.038 0.000 0.989 16 K CA -0.368 55.949 56.287 0.050 0.000 0.888 16 K CB 0.464 33.003 32.500 0.065 0.000 0.983 16 K HN 0.185 nan 8.250 nan 0.000 0.515 17 R N 1.135 121.654 120.500 0.033 0.000 2.103 17 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 17 R C 2.138 178.455 176.300 0.028 0.000 1.132 17 R CA 1.883 57.999 56.100 0.026 0.000 0.925 17 R CB -0.623 29.691 30.300 0.024 0.000 0.842 17 R HN 0.616 nan 8.270 nan 0.000 0.430 18 L N -0.622 120.620 121.223 0.032 0.000 1.988 18 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 18 L C 2.606 179.494 176.870 0.031 0.000 1.071 18 L CA 1.552 56.410 54.840 0.030 0.000 0.744 18 L CB -0.903 41.175 42.059 0.031 0.000 0.893 18 L HN 0.447 nan 8.230 nan 0.000 0.433 19 G N -1.209 107.614 108.800 0.039 0.000 2.469 19 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 19 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 19 G C 1.788 176.711 174.900 0.040 0.000 1.150 19 G CA 1.193 46.318 45.100 0.043 0.000 0.763 19 G HN 0.443 nan 8.290 nan 0.000 0.561 20 S N 0.615 116.337 115.700 0.037 0.000 2.370 20 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 20 S C 2.514 177.130 174.600 0.027 0.000 1.033 20 S CA 1.994 60.211 58.200 0.030 0.000 1.011 20 S CB -0.775 62.439 63.200 0.022 0.000 0.852 20 S HN 0.481 nan 8.310 nan 0.000 0.457 21 G N 1.383 110.199 108.800 0.026 0.000 2.404 21 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.215 21 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.215 21 G C 1.445 176.361 174.900 0.027 0.000 1.174 21 G CA 0.927 46.043 45.100 0.027 0.000 0.780 21 G HN 0.576 nan 8.290 nan 0.000 0.537 22 I N 1.602 122.185 120.570 0.022 0.000 2.151 22 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 22 I C 3.319 179.443 176.117 0.012 0.000 1.080 22 I CA 1.233 62.539 61.300 0.011 0.000 1.339 22 I CB -0.267 37.733 38.000 0.001 0.000 1.039 22 I HN 0.247 nan 8.210 nan 0.000 0.409 23 A N 0.629 123.463 122.820 0.023 0.000 1.865 23 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 23 A C 2.212 179.835 177.584 0.066 0.000 1.191 23 A CA 2.023 54.082 52.037 0.037 0.000 0.623 23 A CB -0.754 18.270 19.000 0.039 0.000 0.826 23 A HN 0.527 nan 8.150 nan 0.000 0.444 24 E N -0.642 119.592 120.200 0.056 0.000 2.085 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 24 E C 2.113 178.778 176.600 0.108 0.000 0.994 24 E CA 0.935 57.382 56.400 0.079 0.000 0.801 24 E CB -0.483 29.249 29.700 0.052 0.000 0.743 24 E HN 0.599 nan 8.360 nan 0.000 0.453 25 G N 1.457 110.301 108.800 0.073 0.000 2.402 25 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 25 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 25 G C 1.613 176.560 174.900 0.079 0.000 1.162 25 G CA 0.379 45.520 45.100 0.068 0.000 0.777 25 G HN 0.071 nan 8.290 nan 0.000 0.539 26 L N -0.450 120.806 121.223 0.056 0.000 2.201 26 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 26 L C 2.591 179.576 176.870 0.192 0.000 1.105 26 L CA 0.947 55.812 54.840 0.042 0.000 0.775 26 L CB -0.335 41.622 42.059 -0.170 0.000 0.913 26 L HN 0.329 nan 8.230 nan 0.000 0.440 27 H N 0.191 119.308 119.070 0.078 0.000 2.343 27 H HA -0.060 4.496 4.556 0.000 0.000 0.303 27 H C 2.156 177.524 175.328 0.068 0.000 1.068 27 H CA 1.243 57.339 56.048 0.081 0.000 1.359 27 H CB 0.358 30.150 29.762 0.051 0.000 1.402 27 H HN 0.278 nan 8.280 nan 0.000 0.515 28 A N 1.649 124.518 122.820 0.083 0.000 1.958 28 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 28 A C 2.178 179.743 177.584 -0.030 0.000 1.178 28 A CA 1.888 53.935 52.037 0.017 0.000 0.642 28 A CB -0.399 18.640 19.000 0.064 0.000 0.816 28 A HN 0.501 nan 8.150 nan 0.000 0.453 29 E N -1.588 118.629 120.200 0.028 0.000 2.478 29 E HA 0.089 4.439 4.350 -0.000 0.000 0.198 29 E C 1.238 177.793 176.600 -0.074 0.000 1.046 29 E CA 0.816 57.232 56.400 0.027 0.000 0.870 29 E CB -0.223 29.565 29.700 0.147 0.000 0.818 29 E HN 0.924 nan 8.360 nan 0.000 0.527 30 G N 0.589 109.301 108.800 -0.146 0.000 2.143 30 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.175 30 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.175 30 G C -0.302 174.415 174.900 -0.305 0.000 1.004 30 G CA -0.380 44.566 45.100 -0.257 0.000 0.671 30 G HN 0.185 nan 8.290 nan 0.000 0.512 31 Y N 1.024 121.207 120.300 -0.194 0.000 2.299 31 Y HA 0.561 5.111 4.550 -0.000 0.000 0.326 31 Y C 0.969 176.764 175.900 -0.176 0.000 1.164 31 Y CA 0.251 58.249 58.100 -0.169 0.000 1.234 31 Y CB 1.471 39.872 38.460 -0.098 0.000 1.219 31 Y HN 0.433 nan 8.280 nan 0.000 0.497 32 A N 3.635 126.369 122.820 -0.143 0.000 2.409 32 A HA 0.524 4.844 4.320 -0.000 0.000 0.267 32 A C -0.684 176.776 177.584 -0.206 0.000 1.127 32 A CA -0.477 51.360 52.037 -0.334 0.000 0.795 32 A CB -0.203 18.167 19.000 -1.049 0.000 1.061 32 A HN 0.542 nan 8.150 nan 0.000 0.502 33 V N 2.192 122.123 119.914 0.028 0.000 2.532 33 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 33 V C 0.284 176.541 176.094 0.271 0.000 1.041 33 V CA -0.778 61.593 62.300 0.119 0.000 0.926 33 V CB 1.371 33.268 31.823 0.124 0.000 0.992 33 V HN 0.997 nan 8.190 nan 0.000 0.457 34 C N 6.782 126.241 119.300 0.265 0.000 2.255 34 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 34 C C 0.035 175.131 174.990 0.178 0.000 1.258 34 C CA -0.652 58.520 59.018 0.256 0.000 1.676 34 C CB -1.228 26.661 27.740 0.249 0.000 2.314 34 C HN 0.831 nan 8.230 nan 0.000 0.509 35 L N 8.124 129.443 121.223 0.161 0.000 2.315 35 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 35 L C 0.928 177.926 176.870 0.213 0.000 1.088 35 L CA -0.140 54.796 54.840 0.159 0.000 0.899 35 L CB -0.309 41.820 42.059 0.116 0.000 1.277 35 L HN 0.750 nan 8.230 nan 0.000 0.431 36 H N 4.384 123.527 119.070 0.121 0.000 2.707 36 H HA 0.215 4.770 4.556 -0.000 0.000 0.359 36 H C -1.268 174.175 175.328 0.192 0.000 1.113 36 H CA 0.115 56.220 56.048 0.094 0.000 1.422 36 H CB 1.020 30.804 29.762 0.036 0.000 1.443 36 H HN 0.532 nan 8.280 nan 0.000 0.591 37 Y N 1.953 121.616 120.300 -1.062 0.000 2.656 37 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 37 Y C -0.758 174.854 175.900 -0.480 0.000 1.179 37 Y CA -0.951 56.760 58.100 -0.649 0.000 1.050 37 Y CB 0.799 39.126 38.460 -0.221 0.000 1.308 37 Y HN 0.642 nan 8.280 nan 0.000 0.456 38 H N 0.991 120.003 119.070 -0.096 0.000 3.022 38 H HA 0.451 5.007 4.556 -0.000 0.000 0.180 38 H C 1.579 176.999 175.328 0.154 0.000 1.111 38 H CA 1.385 57.421 56.048 -0.019 0.000 1.304 38 H CB 0.192 29.974 29.762 0.033 0.000 1.290 38 H HN 0.753 nan 8.280 nan 0.000 0.441 39 R N 0.125 120.640 120.500 0.026 0.000 2.066 39 R HA 0.067 4.407 4.340 -0.000 0.000 0.232 39 R C 0.871 177.178 176.300 0.011 0.000 1.131 39 R CA 1.501 57.554 56.100 -0.079 0.000 0.955 39 R CB -0.014 30.230 30.300 -0.094 0.000 0.851 39 R HN 0.167 nan 8.270 nan 0.000 0.432 40 S N 0.648 116.370 115.700 0.037 0.000 2.849 40 S HA 0.203 4.673 4.470 -0.000 0.000 0.244 40 S C 0.918 175.370 174.600 -0.248 0.000 1.297 40 S CA 0.081 58.245 58.200 -0.061 0.000 1.241 40 S CB 0.913 64.097 63.200 -0.027 0.000 0.958 40 S HN 0.398 nan 8.310 nan 0.000 0.489 41 A N 2.111 124.724 122.820 -0.345 0.000 1.917 41 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 41 A C 2.375 179.687 177.584 -0.455 0.000 1.182 41 A CA 1.856 53.455 52.037 -0.730 0.000 0.633 41 A CB -1.069 17.706 19.000 -0.375 0.000 0.819 41 A HN 0.677 nan 8.150 nan 0.000 0.448 42 A N -0.129 122.545 122.820 -0.244 0.000 1.865 42 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 42 A C 1.861 179.347 177.584 -0.163 0.000 1.191 42 A CA 2.065 54.002 52.037 -0.167 0.000 0.623 42 A CB -0.657 18.281 19.000 -0.103 0.000 0.826 42 A HN 0.539 nan 8.150 nan 0.000 0.444 43 E N 0.213 120.324 120.200 -0.148 0.000 2.153 43 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 43 E C 2.123 178.648 176.600 -0.126 0.000 0.988 43 E CA 1.117 57.452 56.400 -0.109 0.000 0.811 43 E CB -0.494 29.161 29.700 -0.074 0.000 0.746 43 E HN 0.600 nan 8.360 nan 0.000 0.466 44 A N 1.579 124.271 122.820 -0.215 0.000 1.883 44 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 44 A C 1.813 179.306 177.584 -0.153 0.000 1.186 44 A CA 1.921 53.832 52.037 -0.210 0.000 0.624 44 A CB -0.558 18.149 19.000 -0.489 0.000 0.822 44 A HN 0.179 nan 8.150 nan 0.000 0.444 45 N N -0.378 118.210 118.700 -0.187 0.000 2.216 45 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 45 N C 1.707 177.170 175.510 -0.078 0.000 1.017 45 N CA 1.737 54.717 53.050 -0.116 0.000 0.861 45 N CB -0.993 37.423 38.487 -0.119 0.000 0.986 45 N HN 0.503 nan 8.380 nan 0.000 0.428 46 T N 1.878 116.386 114.554 -0.078 0.000 2.652 46 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 46 T C 1.985 176.656 174.700 -0.048 0.000 1.039 46 T CA 0.780 62.848 62.100 -0.055 0.000 1.153 46 T CB -0.450 68.388 68.868 -0.050 0.000 0.863 46 T HN 0.075 nan 8.240 nan 0.000 0.428 47 L N 1.303 122.495 121.223 -0.052 0.000 2.012 47 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 47 L C 2.636 179.470 176.870 -0.059 0.000 1.073 47 L CA 1.946 56.758 54.840 -0.048 0.000 0.748 47 L CB -0.951 41.086 42.059 -0.037 0.000 0.891 47 L HN 0.252 nan 8.230 nan 0.000 0.431 48 A N -0.838 121.953 122.820 -0.049 0.000 1.972 48 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 48 A C 2.424 179.986 177.584 -0.037 0.000 1.169 48 A CA 1.648 53.662 52.037 -0.039 0.000 0.635 48 A CB -1.024 17.964 19.000 -0.020 0.000 0.810 48 A HN 0.566 nan 8.150 nan 0.000 0.446 49 A N -0.995 121.804 122.820 -0.035 0.000 1.873 49 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 49 A C 2.305 179.874 177.584 -0.024 0.000 1.186 49 A CA 2.236 54.259 52.037 -0.024 0.000 0.616 49 A CB -1.224 17.762 19.000 -0.025 0.000 0.823 49 A HN 0.406 nan 8.150 nan 0.000 0.442 50 T N 0.291 114.823 114.554 -0.037 0.000 2.821 50 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 50 T C 1.772 176.443 174.700 -0.048 0.000 1.046 50 T CA 1.545 63.625 62.100 -0.033 0.000 1.139 50 T CB -0.299 68.550 68.868 -0.031 0.000 0.871 50 T HN 0.359 nan 8.240 nan 0.000 0.454 51 L N 0.611 121.765 121.223 -0.115 0.000 2.102 51 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 51 L C 2.616 179.439 176.870 -0.078 0.000 1.076 51 L CA 0.644 55.338 54.840 -0.244 0.000 0.761 51 L CB -0.518 41.158 42.059 -0.638 0.000 0.921 51 L HN 0.106 nan 8.230 nan 0.000 0.444 52 N N 0.801 119.485 118.700 -0.028 0.000 2.069 52 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 52 N C 1.902 177.448 175.510 0.059 0.000 1.031 52 N CA 1.732 54.817 53.050 0.057 0.000 0.852 52 N CB -0.335 38.187 38.487 0.057 0.000 1.018 52 N HN 0.328 nan 8.380 nan 0.000 0.423 53 A N 1.674 124.513 122.820 0.032 0.000 1.892 53 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 53 A C 2.309 179.921 177.584 0.047 0.000 1.188 53 A CA 1.432 53.489 52.037 0.033 0.000 0.631 53 A CB -0.593 18.418 19.000 0.018 0.000 0.822 53 A HN 0.247 nan 8.150 nan 0.000 0.447 54 R N -1.535 119.000 120.500 0.058 0.000 2.096 54 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 54 R C 0.856 177.221 176.300 0.109 0.000 1.127 54 R CA 1.395 57.546 56.100 0.086 0.000 0.968 54 R CB -0.005 30.367 30.300 0.120 0.000 0.861 54 R HN 0.497 nan 8.270 nan 0.000 0.440 55 R N 0.248 120.834 120.500 0.143 0.000 2.542 55 R HA 0.232 4.571 4.340 -0.000 0.000 0.284 55 R C -2.876 173.514 176.300 0.151 0.000 1.167 55 R CA -1.674 54.510 56.100 0.140 0.000 1.000 55 R CB 1.933 32.321 30.300 0.147 0.000 1.229 55 R HN -0.140 nan 8.270 nan 0.000 0.416 56 P HA 0.070 nan 4.420 nan 0.000 0.275 56 P C -0.733 176.669 177.300 0.171 0.000 1.227 56 P CA 0.051 63.224 63.100 0.121 0.000 0.781 56 P CB 0.790 32.543 31.700 0.089 0.000 0.906 57 N N 1.605 120.426 118.700 0.202 0.000 2.727 57 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 57 N C 0.104 175.913 175.510 0.498 0.000 1.048 57 N CA 1.146 54.389 53.050 0.322 0.000 0.714 57 N CB -1.668 37.006 38.487 0.311 0.000 0.959 57 N HN 0.377 nan 8.380 nan 0.000 0.544 58 S N -2.132 113.797 115.700 0.383 0.000 2.578 58 S HA 0.677 5.147 4.470 -0.000 0.000 0.231 58 S C 0.294 175.103 174.600 0.347 0.000 0.994 58 S CA 0.180 58.577 58.200 0.328 0.000 0.956 58 S CB 0.819 64.222 63.200 0.338 0.000 0.870 58 S HN 0.897 nan 8.310 nan 0.000 0.494 59 A N 1.668 124.756 122.820 0.447 0.000 2.513 59 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 59 A C -0.960 176.754 177.584 0.218 0.000 1.052 59 A CA -0.952 51.277 52.037 0.320 0.000 0.714 59 A CB 0.871 19.916 19.000 0.075 0.000 1.279 59 A HN 0.803 nan 8.150 nan 0.000 0.397 60 I N 0.098 120.758 120.570 0.149 0.000 2.619 60 I HA 0.730 4.900 4.170 -0.000 0.000 0.292 60 I C -2.909 173.225 176.117 0.029 0.000 1.100 60 I CA -2.711 58.552 61.300 -0.061 0.000 1.043 60 I CB 2.716 40.483 38.000 -0.388 0.000 1.239 60 I HN 0.322 nan 8.210 nan 0.000 0.420 61 P HA 0.341 nan 4.420 nan 0.000 0.277 61 P C -0.819 176.585 177.300 0.173 0.000 1.240 61 P CA -0.315 62.889 63.100 0.173 0.000 0.798 61 P CB 2.003 33.805 31.700 0.170 0.000 0.979 62 V N 2.115 122.129 119.914 0.166 0.000 2.752 62 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 62 V C -0.091 175.665 176.094 -0.563 0.000 1.133 62 V CA -0.655 61.596 62.300 -0.081 0.000 0.919 62 V CB 1.893 33.692 31.823 -0.040 0.000 1.026 62 V HN 0.557 nan 8.190 nan 0.000 0.429 63 Q N 2.683 121.957 119.800 -0.877 0.000 2.293 63 Q HA 0.750 5.090 4.340 -0.000 0.000 0.251 63 Q C -0.503 175.226 176.000 -0.451 0.000 0.930 63 Q CA -0.062 55.059 55.803 -1.136 0.000 0.893 63 Q CB 1.776 30.011 28.738 -0.839 0.000 1.215 63 Q HN 1.012 nan 8.270 nan 0.000 0.425 64 A N 3.328 125.942 122.820 -0.343 0.000 2.566 64 A HA 0.294 4.614 4.320 -0.000 0.000 0.297 64 A C -1.748 175.752 177.584 -0.140 0.000 1.059 64 A CA -0.770 51.204 52.037 -0.104 0.000 0.691 64 A CB 1.707 20.767 19.000 0.100 0.000 1.282 64 A HN 0.732 nan 8.150 nan 0.000 0.401 65 D N 2.190 122.456 120.400 -0.224 0.000 2.373 65 D HA 0.401 5.041 4.640 -0.000 0.000 0.227 65 D C 0.223 176.376 176.300 -0.244 0.000 1.091 65 D CA -0.210 53.505 54.000 -0.475 0.000 0.840 65 D CB 0.901 41.464 40.800 -0.395 0.000 1.060 65 D HN 0.391 nan 8.370 nan 0.000 0.502 66 L N 2.180 123.287 121.223 -0.194 0.000 2.628 66 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 66 L C 0.999 177.845 176.870 -0.040 0.000 1.137 66 L CA -0.169 54.625 54.840 -0.077 0.000 0.909 66 L CB -0.034 41.990 42.059 -0.059 0.000 1.137 66 L HN 0.212 nan 8.230 nan 0.000 0.470 67 S N 0.126 115.793 115.700 -0.054 0.000 2.598 67 S HA 0.006 4.476 4.470 -0.000 0.000 0.256 67 S C 1.186 175.797 174.600 0.019 0.000 1.350 67 S CA -0.320 57.885 58.200 0.009 0.000 0.984 67 S CB 0.776 63.998 63.200 0.037 0.000 0.930 67 S HN 0.265 nan 8.310 nan 0.000 0.577 68 N N 0.140 118.865 118.700 0.042 0.000 2.207 68 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 68 N C 0.237 175.774 175.510 0.046 0.000 1.020 68 N CA 0.825 53.908 53.050 0.054 0.000 0.858 68 N CB -0.122 38.405 38.487 0.065 0.000 0.991 68 N HN 0.507 nan 8.380 nan 0.000 0.427 69 V N -1.510 118.428 119.914 0.039 0.000 2.540 69 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 69 V C 0.215 176.323 176.094 0.024 0.000 1.035 69 V CA -1.243 61.074 62.300 0.029 0.000 0.873 69 V CB 1.094 32.937 31.823 0.033 0.000 0.992 69 V HN 0.169 nan 8.190 nan 0.000 0.428 83 V N 2.297 122.202 119.914 -0.015 0.000 2.406 83 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 83 V C 1.322 177.393 176.094 -0.037 0.000 1.043 83 V CA 0.143 62.425 62.300 -0.029 0.000 0.915 83 V CB 1.296 33.096 31.823 -0.040 0.000 0.988 83 V HN 0.819 nan 8.190 nan 0.000 0.466 84 T N 2.842 117.373 114.554 -0.039 0.000 2.932 84 T HA 0.108 4.457 4.350 -0.000 0.000 0.312 84 T C 1.114 175.747 174.700 -0.112 0.000 1.071 84 T CA -0.211 61.856 62.100 -0.055 0.000 1.128 84 T CB 0.746 69.593 68.868 -0.035 0.000 0.984 84 T HN 0.453 nan 8.240 nan 0.000 0.549 85 L N 2.999 124.154 121.223 -0.113 0.000 2.013 85 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 85 L C 2.164 178.821 176.870 -0.354 0.000 1.073 85 L CA 2.057 56.812 54.840 -0.141 0.000 0.753 85 L CB -1.222 40.837 42.059 0.000 0.000 0.890 85 L HN 0.846 nan 8.230 nan 0.000 0.432 86 F N 0.841 120.247 119.950 -0.907 0.000 2.085 86 F HA -0.368 4.159 4.527 -0.000 0.000 0.299 86 F C 2.473 177.978 175.800 -0.491 0.000 1.096 86 F CA 2.574 59.854 58.000 -1.199 0.000 1.227 86 F CB -0.481 37.823 39.000 -1.160 0.000 0.983 86 F HN 0.188 nan 8.300 nan 0.000 0.482 87 K N 0.341 120.422 120.400 -0.532 0.000 2.062 87 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 87 K C 2.186 178.574 176.600 -0.353 0.000 1.051 87 K CA 1.430 57.417 56.287 -0.499 0.000 0.941 87 K CB -0.323 32.055 32.500 -0.204 0.000 0.719 87 K HN 0.230 nan 8.250 nan 0.000 0.440 88 R N -0.432 119.918 120.500 -0.249 0.000 2.081 88 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 88 R C 2.463 178.661 176.300 -0.170 0.000 1.131 88 R CA 1.653 57.650 56.100 -0.172 0.000 0.960 88 R CB -0.815 29.407 30.300 -0.130 0.000 0.856 88 R HN 0.244 nan 8.270 nan 0.000 0.436 89 C N -0.129 119.053 119.300 -0.197 0.000 2.413 89 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 89 C C 2.895 177.782 174.990 -0.172 0.000 1.228 89 C CA 0.944 59.873 59.018 -0.147 0.000 1.731 89 C CB -1.048 26.639 27.740 -0.089 0.000 2.042 89 C HN 0.638 nan 8.230 nan 0.000 0.468 90 A N 0.428 123.053 122.820 -0.324 0.000 1.978 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 90 A C 1.722 179.205 177.584 -0.169 0.000 1.170 90 A CA 2.253 54.113 52.037 -0.295 0.000 0.636 90 A CB -0.538 18.152 19.000 -0.516 0.000 0.810 90 A HN 0.591 nan 8.150 nan 0.000 0.448 91 D N -0.658 119.644 120.400 -0.163 0.000 2.149 91 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 91 D C 1.809 178.083 176.300 -0.043 0.000 0.972 91 D CA 0.870 54.813 54.000 -0.095 0.000 0.835 91 D CB -0.326 40.415 40.800 -0.099 0.000 0.966 91 D HN 0.341 nan 8.370 nan 0.000 0.476 92 L N 0.756 121.954 121.223 -0.042 0.000 2.017 92 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 92 L C 2.157 179.057 176.870 0.051 0.000 1.073 92 L CA 1.420 56.264 54.840 0.006 0.000 0.745 92 L CB -0.683 41.378 42.059 0.003 0.000 0.894 92 L HN -0.121 nan 8.230 nan 0.000 0.432 93 V N 0.136 120.084 119.914 0.057 0.000 2.358 93 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 93 V C 2.845 179.058 176.094 0.199 0.000 1.047 93 V CA 1.446 63.830 62.300 0.139 0.000 1.035 93 V CB -1.416 30.493 31.823 0.143 0.000 0.658 93 V HN 0.599 nan 8.190 nan 0.000 0.452 94 A N 0.314 123.200 122.820 0.111 0.000 1.917 94 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 94 A C 2.474 180.140 177.584 0.137 0.000 1.182 94 A CA 2.376 54.483 52.037 0.117 0.000 0.633 94 A CB -0.910 18.099 19.000 0.015 0.000 0.819 94 A HN 0.617 nan 8.150 nan 0.000 0.448 95 A N -0.850 122.021 122.820 0.085 0.000 1.927 95 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 95 A C 2.348 179.993 177.584 0.102 0.000 1.185 95 A CA 1.973 54.048 52.037 0.064 0.000 0.639 95 A CB -1.467 17.549 19.000 0.025 0.000 0.820 95 A HN 0.663 nan 8.150 nan 0.000 0.451 96 C N -2.476 116.914 119.300 0.150 0.000 2.432 96 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 96 C C 2.514 177.589 174.990 0.141 0.000 1.249 96 C CA 0.993 60.116 59.018 0.174 0.000 1.725 96 C CB -1.727 26.097 27.740 0.139 0.000 2.028 96 C HN 0.704 nan 8.230 nan 0.000 0.477 97 Y N 1.375 121.741 120.300 0.110 0.000 2.200 97 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 97 Y C 2.812 178.753 175.900 0.069 0.000 1.137 97 Y CA 2.000 60.151 58.100 0.086 0.000 1.163 97 Y CB -1.150 37.328 38.460 0.031 0.000 0.988 97 Y HN 0.287 nan 8.280 nan 0.000 0.518 98 T N -1.607 113.063 114.554 0.194 0.000 2.720 98 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 98 T C 1.538 176.258 174.700 0.034 0.000 1.037 98 T CA 2.198 64.352 62.100 0.090 0.000 1.144 98 T CB -0.458 68.443 68.868 0.054 0.000 0.864 98 T HN 0.506 nan 8.240 nan 0.000 0.444 99 H N -1.621 117.397 119.070 -0.088 0.000 2.451 99 H HA 0.101 4.656 4.556 -0.000 0.000 0.294 99 H C 1.254 176.397 175.328 -0.310 0.000 1.028 99 H CA 0.822 56.693 56.048 -0.294 0.000 1.349 99 H CB 0.292 29.719 29.762 -0.559 0.000 1.444 99 H HN 0.294 nan 8.280 nan 0.000 0.538 100 W N -0.477 120.902 121.300 0.132 0.000 2.714 100 W HA 0.372 5.032 4.660 0.000 0.000 0.353 100 W C 0.948 177.453 176.519 -0.023 0.000 0.999 100 W CA 0.696 58.071 57.345 0.051 0.000 1.629 100 W CB 0.364 29.865 29.460 0.069 0.000 1.106 100 W HN 0.420 nan 8.180 nan 0.000 0.545 101 G N 2.750 111.647 108.800 0.162 0.000 2.179 101 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 101 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 101 G C 0.204 175.098 174.900 -0.010 0.000 1.010 101 G CA 0.811 45.989 45.100 0.130 0.000 0.736 101 G HN 0.372 nan 8.290 nan 0.000 0.513 102 R N -2.540 117.743 120.500 -0.362 0.000 2.709 102 R HA 0.633 4.973 4.340 -0.000 0.000 0.270 102 R C -1.505 174.342 176.300 -0.754 0.000 1.038 102 R CA -0.490 55.251 56.100 -0.598 0.000 0.872 102 R CB 0.767 30.974 30.300 -0.155 0.000 1.259 102 R HN 0.746 nan 8.270 nan 0.000 0.473 103 C N 2.224 121.154 119.300 -0.618 0.000 2.679 103 C HA 0.418 4.878 4.460 -0.000 0.000 0.354 103 C C -0.108 174.929 174.990 0.078 0.000 1.067 103 C CA -0.417 58.470 59.018 -0.218 0.000 1.317 103 C CB 0.817 28.442 27.740 -0.192 0.000 1.843 103 C HN 0.959 nan 8.230 nan 0.000 0.459 104 D N 2.467 122.996 120.400 0.216 0.000 2.355 104 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 104 D C 0.183 176.797 176.300 0.523 0.000 1.010 104 D CA 0.781 54.998 54.000 0.362 0.000 0.875 104 D CB 0.974 41.827 40.800 0.088 0.000 0.966 104 D HN 0.379 nan 8.370 nan 0.000 0.512 105 V N 1.857 122.011 119.914 0.401 0.000 2.668 105 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 105 V C -1.156 175.025 176.094 0.145 0.000 1.071 105 V CA -0.882 61.526 62.300 0.180 0.000 0.894 105 V CB 2.859 34.646 31.823 -0.061 0.000 1.008 105 V HN -0.062 nan 8.190 nan 0.000 0.425 106 L N 6.520 127.713 121.223 -0.051 0.000 2.313 106 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 106 L C -0.723 176.073 176.870 -0.123 0.000 1.013 106 L CA -0.102 54.687 54.840 -0.084 0.000 0.816 106 L CB 1.871 43.789 42.059 -0.234 0.000 1.236 106 L HN 0.426 nan 8.230 nan 0.000 0.419 107 V N 5.407 125.276 119.914 -0.076 0.000 2.326 107 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 107 V C -0.158 175.901 176.094 -0.059 0.000 1.015 107 V CA -0.752 61.504 62.300 -0.075 0.000 0.823 107 V CB 1.058 32.842 31.823 -0.065 0.000 1.009 107 V HN 0.701 nan 8.190 nan 0.000 0.436 108 N N 4.569 123.228 118.700 -0.069 0.000 2.549 108 N HA 0.084 4.824 4.740 -0.000 0.000 0.267 108 N C -0.049 175.436 175.510 -0.041 0.000 1.182 108 N CA 0.176 53.188 53.050 -0.062 0.000 1.019 108 N CB 0.435 38.882 38.487 -0.067 0.000 1.380 108 N HN 0.778 nan 8.380 nan 0.000 0.505 134 E N 2.153 122.361 120.200 0.014 0.000 2.150 134 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 134 E C 1.370 177.981 176.600 0.019 0.000 0.985 134 E CA 1.279 57.688 56.400 0.015 0.000 0.814 134 E CB 0.051 29.760 29.700 0.014 0.000 0.752 134 E HN 0.653 nan 8.360 nan 0.000 0.466 135 A N 2.205 125.037 122.820 0.019 0.000 1.863 135 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 135 A C 2.219 179.818 177.584 0.026 0.000 1.233 135 A CA 2.046 54.096 52.037 0.022 0.000 0.655 135 A CB -0.775 18.237 19.000 0.019 0.000 0.839 135 A HN 0.228 nan 8.150 nan 0.000 0.454 136 M N -1.202 118.412 119.600 0.024 0.000 2.108 136 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 136 M C 2.031 178.349 176.300 0.031 0.000 1.066 136 M CA 1.978 57.294 55.300 0.028 0.000 1.107 136 M CB -0.331 32.283 32.600 0.024 0.000 1.356 136 M HN 0.468 nan 8.290 nan 0.000 0.406 137 E N 0.279 120.495 120.200 0.026 0.000 2.028 137 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 137 E C 2.019 178.638 176.600 0.032 0.000 0.988 137 E CA 1.491 57.906 56.400 0.025 0.000 0.799 137 E CB -0.720 28.990 29.700 0.016 0.000 0.755 137 E HN 0.580 nan 8.360 nan 0.000 0.447 138 A N 1.825 124.664 122.820 0.032 0.000 1.940 138 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 138 A C 2.428 180.043 177.584 0.052 0.000 1.176 138 A CA 2.285 54.345 52.037 0.040 0.000 0.631 138 A CB -0.635 18.386 19.000 0.035 0.000 0.814 138 A HN 0.272 nan 8.150 nan 0.000 0.446 139 A N -0.114 122.736 122.820 0.050 0.000 1.858 139 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 139 A C 2.556 180.184 177.584 0.073 0.000 1.190 139 A CA 2.248 54.319 52.037 0.058 0.000 0.617 139 A CB -1.175 17.855 19.000 0.050 0.000 0.827 139 A HN 1.121 nan 8.150 nan 0.000 0.443 140 A N -0.208 122.654 122.820 0.070 0.000 1.902 140 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 140 A C 2.503 180.161 177.584 0.124 0.000 1.181 140 A CA 2.197 54.287 52.037 0.088 0.000 0.623 140 A CB -1.064 17.976 19.000 0.067 0.000 0.818 140 A HN 1.140 nan 8.150 nan 0.000 0.443 141 A N -0.111 122.768 122.820 0.098 0.000 1.940 141 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 141 A C 1.723 179.423 177.584 0.193 0.000 1.176 141 A CA 2.134 54.248 52.037 0.129 0.000 0.631 141 A CB -0.623 18.421 19.000 0.073 0.000 0.814 141 A HN 0.510 nan 8.150 nan 0.000 0.446 142 D N -0.930 119.551 120.400 0.134 0.000 2.137 142 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 142 D C 1.748 178.113 176.300 0.109 0.000 0.970 142 D CA 0.810 54.879 54.000 0.115 0.000 0.837 142 D CB -0.201 40.650 40.800 0.086 0.000 0.981 142 D HN 0.293 nan 8.370 nan 0.000 0.475 143 L N 0.004 121.295 121.223 0.114 0.000 2.127 143 L HA -0.074 4.265 4.340 -0.000 0.000 0.211 143 L C 1.757 178.684 176.870 0.095 0.000 1.089 143 L CA 1.383 56.281 54.840 0.097 0.000 0.757 143 L CB -0.661 41.461 42.059 0.105 0.000 0.899 143 L HN 0.070 nan 8.230 nan 0.000 0.434 144 F N -0.052 119.916 119.950 0.030 0.000 2.084 144 F HA 0.032 4.559 4.527 -0.000 0.000 0.296 144 F C 2.236 178.044 175.800 0.013 0.000 1.111 144 F CA 1.662 59.672 58.000 0.016 0.000 1.224 144 F CB -0.965 38.039 39.000 0.007 0.000 0.991 144 F HN 0.088 nan 8.300 nan 0.000 0.471 145 G N -0.157 108.612 108.800 -0.053 0.000 2.476 145 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 145 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 145 G C 1.705 176.521 174.900 -0.140 0.000 1.164 145 G CA 1.514 46.554 45.100 -0.100 0.000 0.768 145 G HN 0.539 nan 8.290 nan 0.000 0.560 146 S N 0.461 116.123 115.700 -0.064 0.000 2.436 146 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 146 S C 1.995 176.550 174.600 -0.075 0.000 1.014 146 S CA 1.032 59.215 58.200 -0.028 0.000 0.950 146 S CB -0.220 62.986 63.200 0.010 0.000 0.784 146 S HN 0.267 nan 8.310 nan 0.000 0.504 147 N N 2.049 120.669 118.700 -0.133 0.000 2.459 147 N HA 0.245 4.985 4.740 -0.000 0.000 0.181 147 N C 1.544 176.930 175.510 -0.208 0.000 1.046 147 N CA 1.112 54.078 53.050 -0.141 0.000 0.904 147 N CB -0.368 38.053 38.487 -0.109 0.000 0.964 147 N HN 0.640 nan 8.380 nan 0.000 0.444 148 A N -0.030 122.592 122.820 -0.331 0.000 1.909 148 A HA 0.157 4.477 4.320 -0.000 0.000 0.209 148 A C 2.003 179.478 177.584 -0.182 0.000 1.247 148 A CA 0.409 52.256 52.037 -0.316 0.000 0.660 148 A CB -0.062 18.618 19.000 -0.533 0.000 0.910 148 A HN 0.014 nan 8.150 nan 0.000 0.465 149 M N 0.246 119.755 119.600 -0.152 0.000 2.175 149 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 149 M C 2.443 178.804 176.300 0.101 0.000 1.063 149 M CA 1.464 56.741 55.300 -0.038 0.000 1.119 149 M CB -1.427 31.203 32.600 0.050 0.000 1.377 149 M HN 0.487 nan 8.290 nan 0.000 0.415 150 A N 1.021 123.892 122.820 0.084 0.000 1.865 150 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 150 A C -0.215 177.404 177.584 0.057 0.000 1.191 150 A CA 1.523 53.620 52.037 0.100 0.000 0.623 150 A CB -2.034 16.977 19.000 0.017 0.000 0.826 150 A HN 0.297 nan 8.150 nan 0.000 0.444 151 P HA -0.176 nan 4.420 nan 0.000 0.216 151 P C 1.479 178.779 177.300 -0.000 0.000 1.153 151 P CA 1.271 64.360 63.100 -0.018 0.000 0.848 151 P CB -0.204 31.471 31.700 -0.040 0.000 0.787 152 Y N -0.518 119.689 120.300 -0.154 0.000 2.114 152 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 152 Y C 1.884 177.687 175.900 -0.161 0.000 1.165 152 Y CA 1.659 59.621 58.100 -0.230 0.000 1.148 152 Y CB -1.076 37.141 38.460 -0.404 0.000 0.972 152 Y HN -0.153 nan 8.280 nan 0.000 0.504 153 F N -0.766 119.117 119.950 -0.112 0.000 2.416 153 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 153 F C 2.115 177.841 175.800 -0.122 0.000 1.099 153 F CA 0.708 58.622 58.000 -0.144 0.000 1.427 153 F CB -0.713 38.300 39.000 0.021 0.000 1.079 153 F HN 0.012 nan 8.300 nan 0.000 0.536 154 L N -0.505 120.769 121.223 0.086 0.000 2.201 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 154 L C 2.142 179.039 176.870 0.046 0.000 1.105 154 L CA 1.064 55.929 54.840 0.042 0.000 0.775 154 L CB -0.413 41.650 42.059 0.007 0.000 0.913 154 L HN 0.138 nan 8.230 nan 0.000 0.440 155 I N -0.908 119.646 120.570 -0.026 0.000 2.480 155 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 155 I C 2.499 178.613 176.117 -0.006 0.000 1.124 155 I CA 0.675 61.955 61.300 -0.035 0.000 1.444 155 I CB -0.194 37.750 38.000 -0.094 0.000 1.098 155 I HN 0.172 nan 8.210 nan 0.000 0.428 156 K N 1.567 121.899 120.400 -0.113 0.000 2.063 156 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 156 K C 2.200 178.842 176.600 0.071 0.000 1.048 156 K CA 1.659 57.915 56.287 -0.053 0.000 0.928 156 K CB -0.059 32.395 32.500 -0.077 0.000 0.713 156 K HN 0.297 nan 8.250 nan 0.000 0.442 157 A N 0.516 123.379 122.820 0.072 0.000 1.873 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 157 A C 1.988 179.649 177.584 0.128 0.000 1.186 157 A CA 1.266 53.340 52.037 0.061 0.000 0.616 157 A CB -0.810 18.188 19.000 -0.003 0.000 0.823 157 A HN 0.478 nan 8.150 nan 0.000 0.442 158 F N 1.148 121.106 119.950 0.013 0.000 2.095 158 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 158 F C 2.493 178.283 175.800 -0.016 0.000 1.104 158 F CA 1.427 59.446 58.000 0.031 0.000 1.232 158 F CB -0.462 38.548 39.000 0.017 0.000 0.987 158 F HN 0.241 nan 8.300 nan 0.000 0.475 159 A N -0.556 122.437 122.820 0.288 0.000 1.898 159 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 159 A C 2.367 179.964 177.584 0.022 0.000 1.181 159 A CA 1.628 53.746 52.037 0.135 0.000 0.620 159 A CB -1.527 17.549 19.000 0.126 0.000 0.819 159 A HN 0.677 nan 8.150 nan 0.000 0.442 160 H N -0.184 118.861 119.070 -0.042 0.000 2.289 160 H HA -0.175 4.381 4.556 -0.000 0.000 0.294 160 H C 2.251 177.490 175.328 -0.148 0.000 1.095 160 H CA 1.982 57.987 56.048 -0.071 0.000 1.256 160 H CB 0.061 29.798 29.762 -0.042 0.000 1.359 160 H HN 0.254 nan 8.280 nan 0.000 0.487 161 R N 0.297 120.669 120.500 -0.213 0.000 2.083 161 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 161 R C 2.654 178.757 176.300 -0.329 0.000 1.137 161 R CA 1.035 56.886 56.100 -0.414 0.000 0.951 161 R CB -1.133 28.781 30.300 -0.643 0.000 0.851 161 R HN 0.263 nan 8.270 nan 0.000 0.434 162 V N 1.632 121.361 119.914 -0.309 0.000 2.287 162 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 162 V C 2.600 178.571 176.094 -0.205 0.000 1.053 162 V CA 1.945 64.050 62.300 -0.324 0.000 1.027 162 V CB -1.060 30.392 31.823 -0.618 0.000 0.646 162 V HN 0.355 nan 8.190 nan 0.000 0.447 163 A N -0.208 122.498 122.820 -0.189 0.000 1.958 163 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 163 A C 1.982 179.463 177.584 -0.172 0.000 1.178 163 A CA 2.457 54.403 52.037 -0.152 0.000 0.642 163 A CB -0.576 18.340 19.000 -0.139 0.000 0.816 163 A HN 0.597 nan 8.150 nan 0.000 0.453 164 D N -0.941 119.312 120.400 -0.245 0.000 2.201 164 D HA 0.037 4.677 4.640 -0.000 0.000 0.209 164 D C 0.585 176.802 176.300 -0.139 0.000 0.961 164 D CA 0.813 54.677 54.000 -0.226 0.000 0.861 164 D CB -0.748 39.856 40.800 -0.327 0.000 0.997 164 D HN 0.291 nan 8.370 nan 0.000 0.486 165 T N 3.507 117.991 114.554 -0.116 0.000 2.903 165 T HA 0.033 4.383 4.350 -0.000 0.000 0.299 165 T C -2.335 172.355 174.700 -0.017 0.000 1.041 165 T CA -0.514 61.570 62.100 -0.027 0.000 1.138 165 T CB 0.755 69.652 68.868 0.048 0.000 1.040 165 T HN -0.034 nan 8.240 nan 0.000 0.524 166 P HA 0.270 nan 4.420 nan 0.000 0.274 166 P C 0.529 177.842 177.300 0.022 0.000 1.231 166 P CA -0.393 62.709 63.100 0.003 0.000 0.790 166 P CB 0.464 32.166 31.700 0.004 0.000 0.951 167 A N 2.479 125.311 122.820 0.019 0.000 1.903 167 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 167 A C 1.851 179.455 177.584 0.033 0.000 1.191 167 A CA 1.895 53.950 52.037 0.030 0.000 0.638 167 A CB -1.325 17.688 19.000 0.022 0.000 0.823 167 A HN 0.653 nan 8.150 nan 0.000 0.451 168 E N -0.382 119.832 120.200 0.023 0.000 2.153 168 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 168 E C 1.926 178.540 176.600 0.023 0.000 0.988 168 E CA 1.415 57.826 56.400 0.019 0.000 0.811 168 E CB -0.172 29.536 29.700 0.013 0.000 0.746 168 E HN 0.934 nan 8.360 nan 0.000 0.466 169 Q N 0.349 120.169 119.800 0.033 0.000 2.319 169 Q HA 0.182 4.522 4.340 -0.000 0.000 0.202 169 Q C 0.286 176.324 176.000 0.063 0.000 0.896 169 Q CA -0.157 55.669 55.803 0.039 0.000 0.942 169 Q CB 0.283 29.045 28.738 0.040 0.000 1.083 169 Q HN -0.023 nan 8.270 nan 0.000 0.510 170 R N 1.319 121.870 120.500 0.085 0.000 2.594 170 R HA 0.302 4.642 4.340 -0.000 0.000 0.272 170 R C 0.624 176.954 176.300 0.050 0.000 1.074 170 R CA 0.148 56.341 56.100 0.155 0.000 1.105 170 R CB 0.575 31.008 30.300 0.222 0.000 1.008 170 R HN 0.222 nan 8.270 nan 0.000 0.472 171 G N -0.310 108.458 108.800 -0.053 0.000 2.611 171 G HA2 0.048 4.008 3.960 -0.000 0.000 0.273 171 G HA3 0.048 4.008 3.960 -0.000 0.000 0.273 171 G C 0.651 175.350 174.900 -0.335 0.000 1.305 171 G CA -0.203 44.731 45.100 -0.276 0.000 1.010 171 G HN 0.679 nan 8.290 nan 0.000 0.509 172 T N -3.206 111.162 114.554 -0.310 0.000 3.044 172 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 172 T C 0.541 175.112 174.700 -0.215 0.000 1.019 172 T CA -0.100 61.878 62.100 -0.203 0.000 0.921 172 T CB 0.195 68.988 68.868 -0.125 0.000 1.053 172 T HN 0.385 nan 8.240 nan 0.000 0.533 173 N N 0.692 119.195 118.700 -0.329 0.000 2.751 173 N HA 0.236 4.976 4.740 -0.000 0.000 0.234 173 N C -2.057 173.362 175.510 -0.152 0.000 1.403 173 N CA -0.559 52.375 53.050 -0.194 0.000 0.747 173 N CB 0.180 38.585 38.487 -0.138 0.000 1.326 173 N HN 0.204 nan 8.380 nan 0.000 0.532 174 Y N 0.724 121.062 120.300 0.063 0.000 2.404 174 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 174 Y C 0.883 176.812 175.900 0.048 0.000 0.995 174 Y CA -0.431 57.757 58.100 0.147 0.000 1.201 174 Y CB 0.919 39.531 38.460 0.253 0.000 1.151 174 Y HN 0.321 nan 8.280 nan 0.000 0.517 175 S N 4.282 120.064 115.700 0.137 0.000 2.536 175 S HA 0.819 5.289 4.470 -0.000 0.000 0.287 175 S C -1.114 173.399 174.600 -0.145 0.000 1.101 175 S CA -0.768 57.417 58.200 -0.026 0.000 0.950 175 S CB 1.223 64.385 63.200 -0.063 0.000 1.056 175 S HN 0.528 nan 8.310 nan 0.000 0.481 176 I N 2.674 123.122 120.570 -0.202 0.000 2.465 176 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 176 I C -1.160 174.860 176.117 -0.162 0.000 1.014 176 I CA -1.062 60.076 61.300 -0.269 0.000 1.093 176 I CB 2.262 40.041 38.000 -0.368 0.000 1.267 176 I HN 0.496 nan 8.210 nan 0.000 0.431 177 V N 5.462 125.293 119.914 -0.138 0.000 2.409 177 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 177 V C -0.330 175.715 176.094 -0.080 0.000 1.020 177 V CA -0.868 61.376 62.300 -0.092 0.000 0.848 177 V CB 1.653 33.431 31.823 -0.075 0.000 0.990 177 V HN 0.603 nan 8.190 nan 0.000 0.430 178 N N 5.173 123.834 118.700 -0.065 0.000 2.419 178 N HA 0.456 5.196 4.740 -0.000 0.000 0.264 178 N C -0.452 175.036 175.510 -0.037 0.000 1.031 178 N CA -0.458 52.559 53.050 -0.055 0.000 0.951 178 N CB 1.404 39.858 38.487 -0.056 0.000 1.101 178 N HN 0.471 nan 8.380 nan 0.000 0.488 179 M N 1.586 121.169 119.600 -0.029 0.000 2.277 179 M HA 0.331 4.811 4.480 -0.000 0.000 0.350 179 M C 0.284 176.580 176.300 -0.007 0.000 1.180 179 M CA -0.954 54.340 55.300 -0.010 0.000 1.103 179 M CB 1.101 33.701 32.600 0.001 0.000 1.577 179 M HN 0.282 nan 8.290 nan 0.000 0.459 180 V N -0.050 119.867 119.914 0.006 0.000 2.864 180 V HA 0.779 4.898 4.120 -0.000 0.000 0.314 180 V C -0.948 175.187 176.094 0.070 0.000 1.073 180 V CA -0.760 61.551 62.300 0.018 0.000 0.956 180 V CB 2.544 34.352 31.823 -0.026 0.000 1.023 180 V HN 0.755 nan 8.190 nan 0.000 0.435 181 D N 1.626 122.108 120.400 0.136 0.000 2.419 181 D HA 0.757 5.397 4.640 -0.000 0.000 0.234 181 D C 0.371 176.812 176.300 0.234 0.000 1.014 181 D CA 0.156 54.248 54.000 0.153 0.000 0.919 181 D CB 2.131 43.003 40.800 0.120 0.000 1.366 181 D HN 1.081 nan 8.370 nan 0.000 0.490 182 A N 0.798 123.687 122.820 0.115 0.000 2.407 182 A HA -0.005 4.315 4.320 -0.000 0.000 0.257 182 A C 1.422 178.899 177.584 -0.178 0.000 1.131 182 A CA 0.187 52.241 52.037 0.027 0.000 0.803 182 A CB 0.047 19.051 19.000 0.005 0.000 1.083 182 A HN 0.769 nan 8.150 nan 0.000 0.512 183 M N -0.502 118.884 119.600 -0.357 0.000 2.132 183 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 183 M C 1.946 178.130 176.300 -0.192 0.000 1.065 183 M CA 2.319 57.343 55.300 -0.461 0.000 1.122 183 M CB -0.472 31.894 32.600 -0.390 0.000 1.365 183 M HN 0.870 nan 8.290 nan 0.000 0.411 184 T N 0.118 114.609 114.554 -0.105 0.000 2.721 184 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 184 T C 1.703 176.385 174.700 -0.030 0.000 1.038 184 T CA 1.907 63.977 62.100 -0.050 0.000 1.145 184 T CB -0.671 68.181 68.868 -0.026 0.000 0.858 184 T HN 0.674 nan 8.240 nan 0.000 0.459 185 S N 0.343 116.029 115.700 -0.023 0.000 2.558 185 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 185 S C 1.034 175.646 174.600 0.021 0.000 0.975 185 S CA -0.110 58.094 58.200 0.008 0.000 0.912 185 S CB -0.081 63.135 63.200 0.026 0.000 0.776 185 S HN 0.484 nan 8.310 nan 0.000 0.526 186 Q N 1.662 121.462 119.800 0.000 0.000 2.769 186 Q HA 0.310 4.650 4.340 -0.000 0.000 0.375 186 Q C -2.000 174.001 176.000 0.001 0.000 0.996 186 Q CA -1.994 53.827 55.803 0.030 0.000 1.042 186 Q CB 1.368 30.166 28.738 0.100 0.000 1.329 186 Q HN 0.386 nan 8.270 nan 0.000 0.427 187 P HA -0.100 nan 4.420 nan 0.000 0.220 187 P C 0.455 177.761 177.300 0.009 0.000 1.152 187 P CA 0.543 63.639 63.100 -0.005 0.000 0.812 187 P CB 0.300 32.001 31.700 0.001 0.000 0.792 188 L N 0.063 121.301 121.223 0.025 0.000 2.858 188 L HA 0.135 4.474 4.340 -0.000 0.000 0.243 188 L C 0.270 177.166 176.870 0.043 0.000 1.416 188 L CA 0.402 55.262 54.840 0.033 0.000 1.182 188 L CB -2.241 39.842 42.059 0.039 0.000 1.564 188 L HN 0.008 nan 8.230 nan 0.000 0.436 189 L N -0.843 120.402 121.223 0.036 0.000 2.434 189 L HA 0.730 5.070 4.340 -0.000 0.000 0.260 189 L C 0.453 177.354 176.870 0.052 0.000 0.983 189 L CA -0.225 54.645 54.840 0.051 0.000 0.820 189 L CB 2.154 44.245 42.059 0.054 0.000 1.361 189 L HN 0.199 nan 8.230 nan 0.000 0.410 190 G N -0.267 108.576 108.800 0.072 0.000 2.462 190 G HA2 0.272 4.232 3.960 -0.000 0.000 0.319 190 G HA3 0.272 4.232 3.960 -0.000 0.000 0.319 190 G C 0.078 175.065 174.900 0.145 0.000 1.171 190 G CA -0.126 45.032 45.100 0.097 0.000 0.920 190 G HN 0.608 nan 8.290 nan 0.000 0.499 191 Y N 0.767 121.094 120.300 0.045 0.000 2.069 191 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 191 Y C 3.115 179.094 175.900 0.132 0.000 1.175 191 Y CA 2.830 60.979 58.100 0.082 0.000 1.134 191 Y CB -0.407 38.085 38.460 0.054 0.000 0.965 191 Y HN 0.488 nan 8.280 nan 0.000 0.498 192 T N 0.659 115.272 114.554 0.099 0.000 2.684 192 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 192 T C 1.889 176.567 174.700 -0.037 0.000 1.036 192 T CA 1.784 63.885 62.100 0.003 0.000 1.148 192 T CB -0.668 68.225 68.868 0.042 0.000 0.863 192 T HN 0.420 nan 8.240 nan 0.000 0.436 193 I N 0.275 120.851 120.570 0.011 0.000 2.226 193 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 193 I C 2.093 178.256 176.117 0.077 0.000 1.100 193 I CA 1.308 62.614 61.300 0.010 0.000 1.374 193 I CB -0.334 37.689 38.000 0.039 0.000 1.057 193 I HN 0.266 nan 8.210 nan 0.000 0.413 194 Y N 1.271 121.541 120.300 -0.050 0.000 2.128 194 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 194 Y C 2.487 178.329 175.900 -0.096 0.000 1.154 194 Y CA 2.492 60.556 58.100 -0.060 0.000 1.149 194 Y CB -1.079 37.315 38.460 -0.111 0.000 0.976 194 Y HN 0.211 nan 8.280 nan 0.000 0.505 195 T N 1.103 115.489 114.554 -0.280 0.000 2.833 195 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 195 T C 1.922 176.506 174.700 -0.194 0.000 1.054 195 T CA 1.853 63.753 62.100 -0.333 0.000 1.135 195 T CB -0.301 68.382 68.868 -0.309 0.000 0.869 195 T HN 0.390 nan 8.240 nan 0.000 0.466 196 M N 1.046 120.586 119.600 -0.100 0.000 2.099 196 M HA 0.003 4.483 4.480 -0.000 0.000 0.262 196 M C 2.933 179.310 176.300 0.129 0.000 1.067 196 M CA 1.590 56.889 55.300 -0.001 0.000 1.124 196 M CB -0.573 31.984 32.600 -0.070 0.000 1.353 196 M HN 0.314 nan 8.290 nan 0.000 0.410 197 A N 0.589 123.501 122.820 0.155 0.000 1.858 197 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 197 A C 2.190 179.706 177.584 -0.114 0.000 1.190 197 A CA 1.908 53.989 52.037 0.074 0.000 0.617 197 A CB -0.752 18.273 19.000 0.042 0.000 0.827 197 A HN 0.426 nan 8.150 nan 0.000 0.443 198 K N -0.712 119.524 120.400 -0.273 0.000 2.107 198 K HA -0.209 4.111 4.320 -0.000 0.000 0.211 198 K C 2.000 178.510 176.600 -0.149 0.000 1.049 198 K CA 1.732 57.854 56.287 -0.274 0.000 0.927 198 K CB -0.560 31.699 32.500 -0.402 0.000 0.714 198 K HN 0.445 nan 8.250 nan 0.000 0.452 199 G N 0.176 108.909 108.800 -0.112 0.000 2.414 199 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 199 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 199 G C 1.580 176.450 174.900 -0.050 0.000 1.188 199 G CA 0.987 46.046 45.100 -0.067 0.000 0.783 199 G HN 0.452 nan 8.290 nan 0.000 0.537 200 A N 0.177 122.979 122.820 -0.030 0.000 1.948 200 A HA -0.003 4.316 4.320 -0.000 0.000 0.220 200 A C 2.369 179.903 177.584 -0.083 0.000 1.177 200 A CA 1.585 53.591 52.037 -0.053 0.000 0.636 200 A CB -0.415 18.555 19.000 -0.050 0.000 0.815 200 A HN 0.323 nan 8.150 nan 0.000 0.449 201 L N -0.382 120.786 121.223 -0.092 0.000 2.027 201 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 201 L C 2.336 179.165 176.870 -0.068 0.000 1.074 201 L CA 2.360 57.147 54.840 -0.088 0.000 0.745 201 L CB -1.164 40.838 42.059 -0.096 0.000 0.898 201 L HN 0.598 nan 8.230 nan 0.000 0.433 202 E N -0.827 119.334 120.200 -0.066 0.000 2.070 202 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 202 E C 2.110 178.686 176.600 -0.041 0.000 1.004 202 E CA 1.646 58.015 56.400 -0.050 0.000 0.805 202 E CB -0.532 29.137 29.700 -0.052 0.000 0.744 202 E HN 0.461 nan 8.360 nan 0.000 0.451 203 G N 0.075 108.847 108.800 -0.046 0.000 2.448 203 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 203 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 203 G C 1.410 176.286 174.900 -0.040 0.000 1.135 203 G CA 0.620 45.696 45.100 -0.041 0.000 0.784 203 G HN 0.280 nan 8.290 nan 0.000 0.543 204 L N 1.375 122.570 121.223 -0.047 0.000 1.976 204 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 204 L C 2.907 179.766 176.870 -0.019 0.000 1.071 204 L CA 2.664 57.488 54.840 -0.028 0.000 0.746 204 L CB -1.241 40.800 42.059 -0.031 0.000 0.890 204 L HN 0.189 nan 8.230 nan 0.000 0.432 205 T N 0.118 114.654 114.554 -0.030 0.000 2.624 205 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 205 T C 1.963 176.652 174.700 -0.019 0.000 1.041 205 T CA 2.128 64.211 62.100 -0.029 0.000 1.159 205 T CB -0.303 68.547 68.868 -0.031 0.000 0.863 205 T HN 0.379 nan 8.240 nan 0.000 0.434 206 R N 0.579 121.069 120.500 -0.016 0.000 2.066 206 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 206 R C 2.985 179.282 176.300 -0.004 0.000 1.131 206 R CA 1.322 57.417 56.100 -0.008 0.000 0.955 206 R CB -0.578 29.718 30.300 -0.008 0.000 0.851 206 R HN 0.233 nan 8.270 nan 0.000 0.432 207 S N 0.384 116.080 115.700 -0.006 0.000 2.382 207 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 207 S C 1.978 176.585 174.600 0.011 0.000 1.027 207 S CA 1.232 59.433 58.200 0.001 0.000 0.991 207 S CB -0.063 63.135 63.200 -0.004 0.000 0.823 207 S HN 0.460 nan 8.310 nan 0.000 0.469 208 A N 1.119 123.946 122.820 0.011 0.000 1.930 208 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 208 A C 2.388 179.974 177.584 0.004 0.000 1.176 208 A CA 1.496 53.540 52.037 0.012 0.000 0.632 208 A CB -1.264 17.739 19.000 0.004 0.000 0.819 208 A HN 0.640 nan 8.150 nan 0.000 0.445 209 A N -0.068 122.750 122.820 -0.003 0.000 1.896 209 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 209 A C 2.137 179.727 177.584 0.010 0.000 1.206 209 A CA 2.071 54.108 52.037 -0.001 0.000 0.647 209 A CB -0.805 18.195 19.000 -0.000 0.000 0.828 209 A HN 0.573 nan 8.150 nan 0.000 0.455 210 L N -0.599 120.632 121.223 0.012 0.000 1.938 210 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 210 L C 2.421 179.303 176.870 0.020 0.000 1.085 210 L CA 2.368 57.218 54.840 0.017 0.000 0.760 210 L CB -0.771 41.297 42.059 0.014 0.000 0.888 210 L HN 0.517 nan 8.230 nan 0.000 0.433 211 E N -0.524 119.688 120.200 0.020 0.000 2.197 211 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 211 E C 1.855 178.470 176.600 0.025 0.000 1.029 211 E CA 1.716 58.131 56.400 0.024 0.000 0.828 211 E CB -0.294 29.425 29.700 0.031 0.000 0.737 211 E HN 0.485 nan 8.360 nan 0.000 0.464 212 L N -0.574 120.663 121.223 0.023 0.000 2.700 212 L HA 0.178 4.518 4.340 -0.000 0.000 0.234 212 L C 1.920 178.806 176.870 0.027 0.000 1.156 212 L CA -0.230 54.624 54.840 0.024 0.000 0.946 212 L CB 0.202 42.273 42.059 0.020 0.000 1.216 212 L HN 0.041 nan 8.230 nan 0.000 0.493 213 A N 0.721 123.557 122.820 0.027 0.000 1.970 213 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 213 A C -0.171 177.434 177.584 0.036 0.000 1.170 213 A CA 0.771 52.827 52.037 0.032 0.000 0.645 213 A CB -1.118 17.902 19.000 0.033 0.000 0.816 213 A HN 0.225 nan 8.150 nan 0.000 0.447 214 P HA -0.129 nan 4.420 nan 0.000 0.216 214 P C 0.873 178.193 177.300 0.033 0.000 1.150 214 P CA 0.939 64.058 63.100 0.031 0.000 0.843 214 P CB -0.071 31.644 31.700 0.025 0.000 0.787 215 L N -0.954 120.288 121.223 0.031 0.000 2.645 215 L HA 0.087 4.426 4.340 -0.000 0.000 0.234 215 L C 0.360 177.271 176.870 0.069 0.000 1.165 215 L CA 0.190 55.047 54.840 0.029 0.000 0.944 215 L CB -0.648 41.407 42.059 -0.007 0.000 1.149 215 L HN -0.015 nan 8.230 nan 0.000 0.446 216 Q N -0.271 119.573 119.800 0.074 0.000 2.494 216 Q HA -0.199 4.141 4.340 -0.000 0.000 0.272 216 Q C -0.216 175.873 176.000 0.148 0.000 1.145 216 Q CA 0.975 56.838 55.803 0.099 0.000 0.943 216 Q CB -2.190 26.624 28.738 0.126 0.000 1.338 216 Q HN 0.537 nan 8.270 nan 0.000 0.492 217 I N 1.231 121.864 120.570 0.106 0.000 2.330 217 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 217 I C 0.797 176.938 176.117 0.039 0.000 1.025 217 I CA -0.495 60.876 61.300 0.118 0.000 1.197 217 I CB 0.847 38.906 38.000 0.099 0.000 1.358 217 I HN -0.115 nan 8.210 nan 0.000 0.467 218 R N 4.735 125.248 120.500 0.021 0.000 2.539 218 R HA 0.591 4.931 4.340 -0.000 0.000 0.275 218 R C -0.836 175.430 176.300 -0.056 0.000 1.077 218 R CA -0.503 55.582 56.100 -0.025 0.000 1.097 218 R CB 1.276 31.546 30.300 -0.049 0.000 1.018 218 R HN 0.377 nan 8.270 nan 0.000 0.483 219 V N 2.970 122.852 119.914 -0.054 0.000 2.569 219 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 219 V C -0.594 175.470 176.094 -0.050 0.000 1.044 219 V CA -0.970 61.288 62.300 -0.071 0.000 0.874 219 V CB 1.675 33.461 31.823 -0.061 0.000 1.002 219 V HN 0.799 nan 8.190 nan 0.000 0.424 220 N N 1.900 120.567 118.700 -0.055 0.000 2.571 220 N HA 0.757 5.497 4.740 -0.000 0.000 0.273 220 N C -0.364 175.126 175.510 -0.033 0.000 1.340 220 N CA -0.365 52.665 53.050 -0.033 0.000 0.789 220 N CB 2.890 41.361 38.487 -0.026 0.000 1.514 220 N HN 0.847 nan 8.380 nan 0.000 0.499 221 G N -0.707 108.084 108.800 -0.016 0.000 2.519 221 G HA2 0.561 4.521 3.960 -0.000 0.000 0.307 221 G HA3 0.561 4.521 3.960 -0.000 0.000 0.307 221 G C -1.350 173.551 174.900 0.002 0.000 1.266 221 G CA -0.504 44.587 45.100 -0.015 0.000 0.970 221 G HN 0.310 nan 8.290 nan 0.000 0.481 222 V N 1.138 121.054 119.914 0.002 0.000 2.482 222 V HA 0.920 5.040 4.120 -0.000 0.000 0.295 222 V C 0.101 176.206 176.094 0.019 0.000 1.026 222 V CA 0.424 62.734 62.300 0.017 0.000 0.856 222 V CB 1.151 32.990 31.823 0.025 0.000 1.001 222 V HN 1.276 nan 8.190 nan 0.000 0.424 223 G N 6.061 114.876 108.800 0.024 0.000 2.818 223 G HA2 0.804 4.763 3.960 -0.000 0.000 0.286 223 G HA3 0.804 4.763 3.960 -0.000 0.000 0.286 223 G C -3.225 171.702 174.900 0.046 0.000 1.364 223 G CA -1.553 43.568 45.100 0.035 0.000 0.938 223 G HN 0.648 nan 8.290 nan 0.000 0.490 224 P HA 0.336 nan 4.420 nan 0.000 0.274 224 P C 0.591 177.928 177.300 0.062 0.000 1.231 224 P CA 1.064 64.203 63.100 0.064 0.000 0.790 224 P CB 1.453 33.204 31.700 0.084 0.000 0.951 225 G N 0.190 109.021 108.800 0.052 0.000 2.138 225 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.193 225 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.193 225 G C -0.055 174.880 174.900 0.057 0.000 0.998 225 G CA -0.193 44.936 45.100 0.049 0.000 0.668 225 G HN 0.590 nan 8.290 nan 0.000 0.516 254 A N 1.106 123.938 122.820 0.020 0.000 1.877 254 A HA 0.198 4.517 4.320 -0.000 0.000 0.216 254 A C 2.228 179.825 177.584 0.023 0.000 1.186 254 A CA 2.189 54.239 52.037 0.022 0.000 0.620 254 A CB -1.338 17.674 19.000 0.021 0.000 0.822 254 A HN 1.386 nan 8.150 nan 0.000 0.443 255 A N -0.623 122.210 122.820 0.022 0.000 2.042 255 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 255 A C 1.881 179.480 177.584 0.025 0.000 1.167 255 A CA 2.291 54.342 52.037 0.024 0.000 0.649 255 A CB -0.410 18.603 19.000 0.021 0.000 0.809 255 A HN 0.525 nan 8.150 nan 0.000 0.457 256 E N -0.727 119.487 120.200 0.023 0.000 2.021 256 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 256 E C 2.272 178.888 176.600 0.027 0.000 0.980 256 E CA 1.514 57.928 56.400 0.023 0.000 0.803 256 E CB -0.521 29.191 29.700 0.019 0.000 0.766 256 E HN 0.553 nan 8.360 nan 0.000 0.449 257 V N -0.659 119.271 119.914 0.028 0.000 2.594 257 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 257 V C 2.220 178.334 176.094 0.033 0.000 1.069 257 V CA 2.011 64.329 62.300 0.031 0.000 1.082 257 V CB -0.769 31.070 31.823 0.027 0.000 0.680 257 V HN 0.242 nan 8.190 nan 0.000 0.469 258 S N 0.798 116.516 115.700 0.030 0.000 2.370 258 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 258 S C 1.765 176.391 174.600 0.043 0.000 1.033 258 S CA 2.015 60.233 58.200 0.030 0.000 1.011 258 S CB -0.755 62.462 63.200 0.029 0.000 0.852 258 S HN 0.744 nan 8.310 nan 0.000 0.457 259 D N 0.804 121.234 120.400 0.050 0.000 2.144 259 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 259 D C 2.149 178.516 176.300 0.111 0.000 0.984 259 D CA 1.230 55.272 54.000 0.070 0.000 0.834 259 D CB -0.574 40.256 40.800 0.050 0.000 0.955 259 D HN 0.362 nan 8.370 nan 0.000 0.465 260 V N 0.980 120.952 119.914 0.098 0.000 2.287 260 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 260 V C 2.745 178.926 176.094 0.145 0.000 1.053 260 V CA 1.155 63.541 62.300 0.144 0.000 1.027 260 V CB -0.651 31.229 31.823 0.095 0.000 0.646 260 V HN 0.051 nan 8.190 nan 0.000 0.447 261 V N 0.023 119.978 119.914 0.067 0.000 2.287 261 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 261 V C 2.216 178.310 176.094 -0.000 0.000 1.053 261 V CA 2.319 64.626 62.300 0.012 0.000 1.027 261 V CB -0.601 31.210 31.823 -0.018 0.000 0.646 261 V HN 0.451 nan 8.190 nan 0.000 0.447 262 I N -0.577 120.017 120.570 0.039 0.000 2.286 262 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 262 I C 2.328 178.496 176.117 0.086 0.000 1.115 262 I CA 1.923 63.257 61.300 0.057 0.000 1.392 262 I CB -0.428 37.625 38.000 0.088 0.000 1.065 262 I HN 0.397 nan 8.210 nan 0.000 0.418 263 F N 1.686 121.646 119.950 0.015 0.000 2.128 263 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 263 F C 2.106 177.914 175.800 0.015 0.000 1.100 263 F CA 1.512 59.523 58.000 0.018 0.000 1.260 263 F CB -0.417 38.592 39.000 0.015 0.000 1.009 263 F HN -0.147 nan 8.300 nan 0.000 0.476 264 L N -0.359 120.658 121.223 -0.343 0.000 2.131 264 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 264 L C 2.466 179.140 176.870 -0.326 0.000 1.092 264 L CA 1.134 55.701 54.840 -0.455 0.000 0.759 264 L CB -0.918 41.047 42.059 -0.158 0.000 0.903 264 L HN 0.301 nan 8.230 nan 0.000 0.435 265 C N -0.834 118.351 119.300 -0.192 0.000 2.468 265 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 265 C C 1.997 176.949 174.990 -0.063 0.000 1.400 265 C CA -0.005 58.947 59.018 -0.110 0.000 1.770 265 C CB -1.022 26.652 27.740 -0.111 0.000 1.905 265 C HN 0.597 nan 8.230 nan 0.000 0.519 266 S N 1.613 117.249 115.700 -0.107 0.000 2.596 266 S HA 0.096 4.566 4.470 -0.000 0.000 0.260 266 S C 1.179 175.710 174.600 -0.115 0.000 1.336 266 S CA 0.375 58.540 58.200 -0.058 0.000 0.993 266 S CB 0.590 63.790 63.200 -0.001 0.000 0.923 266 S HN 0.584 nan 8.310 nan 0.000 0.567 267 S N 0.811 116.474 115.700 -0.063 0.000 2.447 267 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 267 S C 1.487 176.062 174.600 -0.042 0.000 1.006 267 S CA 0.234 58.395 58.200 -0.065 0.000 0.957 267 S CB -0.391 62.783 63.200 -0.044 0.000 0.773 267 S HN 0.655 nan 8.310 nan 0.000 0.507 268 K N 2.519 122.916 120.400 -0.004 0.000 2.152 268 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 268 K C 1.702 178.323 176.600 0.034 0.000 1.048 268 K CA 1.306 57.655 56.287 0.103 0.000 0.933 268 K CB -0.957 31.729 32.500 0.311 0.000 0.721 268 K HN 0.549 nan 8.250 nan 0.000 0.447 269 A N 0.875 123.532 122.820 -0.271 0.000 2.411 269 A HA 0.085 4.405 4.320 -0.000 0.000 0.251 269 A C 1.550 179.019 177.584 -0.192 0.000 1.317 269 A CA 0.015 51.835 52.037 -0.362 0.000 0.904 269 A CB -0.174 18.322 19.000 -0.840 0.000 0.993 269 A HN 0.122 nan 8.150 nan 0.000 0.504 270 K N -0.916 119.388 120.400 -0.160 0.000 2.113 270 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 270 K C 0.313 176.664 176.600 -0.415 0.000 1.047 270 K CA 1.758 57.856 56.287 -0.316 0.000 0.928 270 K CB -0.284 31.949 32.500 -0.446 0.000 0.716 270 K HN 0.695 nan 8.250 nan 0.000 0.446 271 Y N -0.361 119.938 120.300 -0.001 0.000 2.532 271 Y HA 0.142 4.692 4.550 -0.000 0.000 0.283 271 Y C -0.352 175.558 175.900 0.017 0.000 1.181 271 Y CA -0.533 57.575 58.100 0.014 0.000 1.256 271 Y CB 0.697 39.171 38.460 0.024 0.000 1.112 271 Y HN -0.272 nan 8.280 nan 0.000 0.521 272 V N 0.268 120.219 119.914 0.062 0.000 2.347 272 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 272 V C 0.070 176.171 176.094 0.012 0.000 1.021 272 V CA -0.338 61.995 62.300 0.055 0.000 0.847 272 V CB 1.471 33.317 31.823 0.039 0.000 0.990 272 V HN 0.140 nan 8.190 nan 0.000 0.444 273 T N 2.669 117.240 114.554 0.029 0.000 2.853 273 T HA 0.615 4.965 4.350 -0.000 0.000 0.311 273 T C 0.650 175.360 174.700 0.018 0.000 1.307 273 T CA 0.691 62.797 62.100 0.010 0.000 1.019 273 T CB 1.586 70.460 68.868 0.011 0.000 1.264 273 T HN 1.443 nan 8.240 nan 0.000 0.497 274 G N 1.616 110.420 108.800 0.007 0.000 2.184 274 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 274 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 274 G C 0.157 175.064 174.900 0.012 0.000 0.975 274 G CA 0.576 45.682 45.100 0.009 0.000 0.642 274 G HN 0.960 nan 8.290 nan 0.000 0.536 275 T N 0.475 115.038 114.554 0.016 0.000 2.767 275 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 275 T C 0.296 175.008 174.700 0.021 0.000 0.973 275 T CA -0.182 61.934 62.100 0.027 0.000 0.996 275 T CB 1.568 70.464 68.868 0.048 0.000 0.927 275 T HN 0.290 nan 8.240 nan 0.000 0.456 276 C N 5.011 124.322 119.300 0.018 0.000 2.192 276 C HA 0.355 4.815 4.460 -0.000 0.000 0.337 276 C C 0.820 175.825 174.990 0.025 0.000 1.103 276 C CA -1.031 57.995 59.018 0.014 0.000 1.581 276 C CB -1.661 26.082 27.740 0.005 0.000 2.070 276 C HN 0.663 nan 8.230 nan 0.000 0.485 277 V N 5.212 125.146 119.914 0.033 0.000 2.637 277 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 277 V C 0.354 176.467 176.094 0.032 0.000 1.046 277 V CA 0.142 62.467 62.300 0.041 0.000 1.066 277 V CB 0.366 32.225 31.823 0.061 0.000 0.968 277 V HN 0.706 nan 8.190 nan 0.000 0.483 278 K N 3.003 123.421 120.400 0.031 0.000 2.203 278 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 278 K C -0.598 176.019 176.600 0.029 0.000 0.944 278 K CA -0.592 55.712 56.287 0.030 0.000 0.829 278 K CB 2.177 34.694 32.500 0.028 0.000 1.125 278 K HN 0.613 nan 8.250 nan 0.000 0.430 279 V N -2.191 117.742 119.914 0.031 0.000 3.087 279 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 279 V C -0.947 175.163 176.094 0.027 0.000 1.333 279 V CA -0.751 61.566 62.300 0.028 0.000 1.054 279 V CB 2.066 33.907 31.823 0.029 0.000 1.123 279 V HN 0.704 nan 8.190 nan 0.000 0.473 280 D N 0.000 120.414 120.400 0.024 0.000 6.856 280 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 280 D CA 0.000 54.013 54.000 0.022 0.000 0.868 280 D CB 0.000 40.811 40.800 0.018 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683