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 1kfl_1_E DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.235 175.510 -0.458 0.000 1.280 2 N CA 0.000 52.870 53.050 -0.300 0.000 0.885 2 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 3 Y N 0.590 120.891 120.300 0.001 0.000 2.446 3 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 3 Y C 0.936 176.837 175.900 0.001 0.000 1.055 3 Y CA -0.677 57.423 58.100 0.001 0.000 1.101 3 Y CB 1.471 39.931 38.460 0.001 0.000 1.221 3 Y HN 0.221 nan 8.280 nan 0.000 0.460 4 Q N 2.220 122.108 119.800 0.148 0.000 2.352 4 Q HA 0.081 4.421 4.340 0.000 0.000 0.260 4 Q C 0.045 176.093 176.000 0.080 0.000 0.976 4 Q CA 0.024 55.877 55.803 0.084 0.000 0.881 4 Q CB 0.252 29.026 28.738 0.060 0.000 1.235 4 Q HN 0.692 nan 8.270 nan 0.000 0.419 5 N N 0.970 119.701 118.700 0.053 0.000 2.708 5 N HA -0.215 4.525 4.740 0.000 0.000 0.251 5 N C -1.098 174.439 175.510 0.044 0.000 1.123 5 N CA 1.317 54.390 53.050 0.040 0.000 0.739 5 N CB -0.848 37.657 38.487 0.031 0.000 1.113 5 N HN 0.623 nan 8.380 nan 0.000 0.561 6 D N 0.485 120.925 120.400 0.067 0.000 2.181 6 D HA 0.321 4.962 4.640 0.000 0.000 0.248 6 D C 0.130 176.464 176.300 0.055 0.000 1.020 6 D CA -0.179 53.862 54.000 0.068 0.000 0.891 6 D CB 0.618 41.497 40.800 0.132 0.000 1.187 6 D HN -0.005 nan 8.370 nan 0.000 0.443 7 D N 2.179 122.601 120.400 0.038 0.000 2.792 7 D HA -0.192 4.448 4.640 0.000 0.000 0.231 7 D C 1.429 177.743 176.300 0.024 0.000 1.160 7 D CA 0.421 54.438 54.000 0.029 0.000 0.697 7 D CB -0.737 40.086 40.800 0.038 0.000 1.070 7 D HN 0.505 nan 8.370 nan 0.000 0.426 8 L N -0.880 120.356 121.223 0.021 0.000 2.129 8 L HA -0.165 4.175 4.340 0.000 0.000 0.212 8 L C 2.078 178.956 176.870 0.012 0.000 1.087 8 L CA 1.358 56.208 54.840 0.017 0.000 0.757 8 L CB -0.247 41.821 42.059 0.015 0.000 0.896 8 L HN 0.058 nan 8.230 nan 0.000 0.434 9 R N -0.284 120.222 120.500 0.009 0.000 2.586 9 R HA 0.267 4.607 4.340 0.000 0.000 0.336 9 R C -0.418 175.883 176.300 0.001 0.000 1.060 9 R CA -0.274 55.829 56.100 0.005 0.000 1.079 9 R CB 0.737 31.038 30.300 0.002 0.000 1.317 9 R HN 0.086 nan 8.270 nan 0.000 0.568 10 I N 1.557 122.130 120.570 0.004 0.000 2.291 10 I HA 0.122 4.292 4.170 0.000 0.000 0.290 10 I C 1.170 177.288 176.117 0.003 0.000 1.050 10 I CA -0.120 61.181 61.300 0.000 0.000 1.245 10 I CB 1.402 39.405 38.000 0.005 0.000 1.405 10 I HN 0.018 nan 8.210 nan 0.000 0.478 11 K N 3.797 124.196 120.400 -0.002 0.000 2.057 11 K HA -0.048 4.272 4.320 0.000 0.000 0.206 11 K C 0.571 177.175 176.600 0.007 0.000 1.050 11 K CA 1.176 57.466 56.287 0.004 0.000 0.935 11 K CB 0.490 32.991 32.500 0.002 0.000 0.715 11 K HN 0.651 nan 8.250 nan 0.000 0.439 12 E N -0.311 119.889 120.200 -0.001 0.000 2.401 12 E HA 0.251 4.601 4.350 0.000 0.000 0.283 12 E C -2.002 174.595 176.600 -0.005 0.000 1.053 12 E CA -0.469 55.933 56.400 0.004 0.000 0.842 12 E CB 1.415 31.123 29.700 0.012 0.000 1.222 12 E HN 0.060 nan 8.360 nan 0.000 0.429 13 I N 3.523 124.095 120.570 0.004 0.000 2.571 13 I HA 0.490 4.660 4.170 0.000 0.000 0.289 13 I C -1.849 174.274 176.117 0.010 0.000 1.115 13 I CA -0.423 60.878 61.300 0.002 0.000 1.045 13 I CB 1.135 39.139 38.000 0.007 0.000 1.238 13 I HN 0.586 nan 8.210 nan 0.000 0.424 14 K N 4.654 125.058 120.400 0.007 0.000 2.469 14 K HA 0.607 4.927 4.320 0.000 0.000 0.254 14 K C -0.982 175.627 176.600 0.015 0.000 0.939 14 K CA -0.910 55.386 56.287 0.015 0.000 0.812 14 K CB 1.869 34.380 32.500 0.017 0.000 1.301 14 K HN 0.289 nan 8.250 nan 0.000 0.433 15 E N 0.899 121.113 120.200 0.023 0.000 2.481 15 E HA 0.020 4.370 4.350 0.000 0.000 0.263 15 E C -1.001 175.612 176.600 0.021 0.000 0.992 15 E CA 0.092 56.510 56.400 0.029 0.000 0.938 15 E CB 0.292 30.012 29.700 0.033 0.000 0.933 15 E HN 0.423 nan 8.360 nan 0.000 0.453 16 L N 3.417 124.657 121.223 0.029 0.000 2.346 16 L HA 0.356 4.696 4.340 0.000 0.000 0.276 16 L C -0.873 176.030 176.870 0.056 0.000 1.006 16 L CA -0.467 54.383 54.840 0.016 0.000 0.817 16 L CB 1.187 43.244 42.059 -0.004 0.000 1.272 16 L HN 0.542 nan 8.230 nan 0.000 0.421 17 L N 6.796 128.047 121.223 0.047 0.000 2.628 17 L HA 0.030 4.370 4.340 0.000 0.000 0.292 17 L C -1.763 175.208 176.870 0.168 0.000 1.250 17 L CA -0.761 54.124 54.840 0.076 0.000 0.892 17 L CB -0.003 42.103 42.059 0.078 0.000 1.138 17 L HN 0.531 nan 8.230 nan 0.000 0.502 18 P HA 0.142 nan 4.420 nan 0.000 0.274 18 P C -2.356 174.886 177.300 -0.097 0.000 1.231 18 P CA -1.673 61.406 63.100 -0.035 0.000 0.790 18 P CB 0.573 32.154 31.700 -0.197 0.000 0.951 19 P HA -0.191 nan 4.420 nan 0.000 0.216 19 P C 1.727 178.861 177.300 -0.276 0.000 1.157 19 P CA 1.067 63.775 63.100 -0.654 0.000 0.880 19 P CB -0.249 31.014 31.700 -0.730 0.000 0.791 20 V N -0.388 119.352 119.914 -0.291 0.000 2.546 20 V HA -0.303 3.817 4.120 0.000 0.000 0.254 20 V C 2.044 177.985 176.094 -0.255 0.000 1.076 20 V CA 2.395 64.503 62.300 -0.319 0.000 1.087 20 V CB -1.359 30.023 31.823 -0.735 0.000 0.674 20 V HN 0.075 nan 8.190 nan 0.000 0.470 21 A N -0.356 122.338 122.820 -0.211 0.000 1.898 21 A HA -0.079 4.241 4.320 0.000 0.000 0.216 21 A C 2.133 179.678 177.584 -0.064 0.000 1.181 21 A CA 1.759 53.713 52.037 -0.139 0.000 0.620 21 A CB -0.514 18.431 19.000 -0.090 0.000 0.819 21 A HN 0.470 nan 8.150 nan 0.000 0.442 22 L N -0.439 120.803 121.223 0.032 0.000 2.056 22 L HA -0.093 4.247 4.340 0.000 0.000 0.207 22 L C 2.536 179.483 176.870 0.128 0.000 1.078 22 L CA 1.462 56.394 54.840 0.154 0.000 0.749 22 L CB -1.414 40.811 42.059 0.277 0.000 0.901 22 L HN 0.392 nan 8.230 nan 0.000 0.433 23 L N -0.815 120.434 121.223 0.042 0.000 2.141 23 L HA -0.173 4.167 4.340 0.000 0.000 0.209 23 L C 2.596 179.470 176.870 0.006 0.000 1.094 23 L CA 0.900 55.763 54.840 0.038 0.000 0.763 23 L CB -0.333 41.725 42.059 -0.002 0.000 0.908 23 L HN 0.261 nan 8.230 nan 0.000 0.437 24 E N 0.073 120.239 120.200 -0.057 0.000 2.112 24 E HA -0.196 4.154 4.350 0.000 0.000 0.190 24 E C 2.056 178.580 176.600 -0.126 0.000 0.979 24 E CA 0.869 57.218 56.400 -0.085 0.000 0.814 24 E CB 0.093 29.720 29.700 -0.122 0.000 0.762 24 E HN 0.395 nan 8.360 nan 0.000 0.460 25 K N -0.304 119.970 120.400 -0.211 0.000 2.076 25 K HA -0.019 4.301 4.320 0.000 0.000 0.204 25 K C 0.209 176.482 176.600 -0.545 0.000 1.051 25 K CA 0.651 56.665 56.287 -0.455 0.000 0.949 25 K CB 0.175 32.258 32.500 -0.695 0.000 0.726 25 K HN -0.057 nan 8.250 nan 0.000 0.443 26 F N 2.973 122.926 119.950 0.005 0.000 2.449 26 F HA 0.339 4.866 4.527 0.000 0.000 0.329 26 F C -2.256 173.553 175.800 0.016 0.000 1.245 26 F CA -2.457 55.552 58.000 0.014 0.000 1.193 26 F CB 1.120 40.134 39.000 0.022 0.000 1.425 26 F HN -0.033 nan 8.300 nan 0.000 0.544 27 P HA 0.173 nan 4.420 nan 0.000 0.274 27 P C -0.357 177.003 177.300 0.100 0.000 1.231 27 P CA -0.193 62.965 63.100 0.096 0.000 0.790 27 P CB 1.398 33.128 31.700 0.051 0.000 0.951 28 A N 2.785 125.651 122.820 0.077 0.000 2.492 28 A HA 0.366 4.686 4.320 0.000 0.000 0.254 28 A C 1.077 178.690 177.584 0.049 0.000 1.091 28 A CA -0.001 52.074 52.037 0.063 0.000 0.768 28 A CB -0.801 18.228 19.000 0.048 0.000 1.028 28 A HN 0.666 nan 8.150 nan 0.000 0.498 29 T N 0.369 114.951 114.554 0.048 0.000 2.726 29 T HA 0.174 4.524 4.350 0.000 0.000 0.294 29 T C 0.949 175.663 174.700 0.023 0.000 1.013 29 T CA -0.019 62.104 62.100 0.037 0.000 0.996 29 T CB 0.507 69.398 68.868 0.039 0.000 1.016 29 T HN 0.598 nan 8.240 nan 0.000 0.529 30 E N 0.980 121.192 120.200 0.019 0.000 2.058 30 E HA -0.140 4.210 4.350 0.000 0.000 0.194 30 E C 2.138 178.735 176.600 -0.004 0.000 0.997 30 E CA 1.223 57.628 56.400 0.009 0.000 0.801 30 E CB -0.462 29.247 29.700 0.015 0.000 0.746 30 E HN 0.589 nan 8.360 nan 0.000 0.450 31 N N 0.924 119.628 118.700 0.006 0.000 2.013 31 N HA -0.166 4.574 4.740 0.000 0.000 0.195 31 N C 1.849 177.351 175.510 -0.013 0.000 1.051 31 N CA 1.696 54.747 53.050 0.002 0.000 0.851 31 N CB -0.780 37.718 38.487 0.019 0.000 1.044 31 N HN 0.159 nan 8.380 nan 0.000 0.422 32 A N 1.263 124.086 122.820 0.005 0.000 1.903 32 A HA -0.155 4.165 4.320 0.000 0.000 0.219 32 A C 2.418 179.995 177.584 -0.011 0.000 1.191 32 A CA 2.714 54.757 52.037 0.010 0.000 0.638 32 A CB -1.160 17.857 19.000 0.029 0.000 0.823 32 A HN 0.388 nan 8.150 nan 0.000 0.451 33 A N -0.170 122.640 122.820 -0.017 0.000 1.908 33 A HA -0.236 4.084 4.320 0.000 0.000 0.218 33 A C 2.001 179.522 177.584 -0.104 0.000 1.181 33 A CA 1.935 53.952 52.037 -0.033 0.000 0.627 33 A CB -0.664 18.324 19.000 -0.020 0.000 0.818 33 A HN 0.601 nan 8.150 nan 0.000 0.445 34 N N -0.260 118.340 118.700 -0.167 0.000 2.028 34 N HA -0.113 4.627 4.740 0.000 0.000 0.194 34 N C 1.838 177.080 175.510 -0.446 0.000 1.050 34 N CA 2.006 54.795 53.050 -0.435 0.000 0.848 34 N CB -1.182 37.084 38.487 -0.369 0.000 1.038 34 N HN 0.465 nan 8.380 nan 0.000 0.423 35 T N 1.901 116.347 114.554 -0.181 0.000 2.594 35 T HA -0.169 4.181 4.350 0.000 0.000 0.266 35 T C 2.142 176.832 174.700 -0.017 0.000 1.070 35 T CA 1.804 63.878 62.100 -0.044 0.000 1.166 35 T CB -0.685 68.188 68.868 0.008 0.000 0.862 35 T HN -0.005 nan 8.240 nan 0.000 0.436 36 V N 1.509 121.411 119.914 -0.019 0.000 2.255 36 V HA -0.206 3.914 4.120 0.000 0.000 0.247 36 V C 2.861 178.972 176.094 0.029 0.000 1.051 36 V CA 1.885 64.200 62.300 0.025 0.000 1.018 36 V CB -1.293 30.548 31.823 0.030 0.000 0.641 36 V HN 0.608 nan 8.190 nan 0.000 0.445 37 A N -0.969 121.831 122.820 -0.033 0.000 1.877 37 A HA -0.267 4.053 4.320 0.000 0.000 0.216 37 A C 1.994 179.650 177.584 0.120 0.000 1.186 37 A CA 2.207 54.249 52.037 0.009 0.000 0.620 37 A CB -0.906 18.065 19.000 -0.048 0.000 0.822 37 A HN 0.757 nan 8.150 nan 0.000 0.443 38 H N -0.828 118.276 119.070 0.058 0.000 2.299 38 H HA 0.008 4.564 4.556 0.000 0.000 0.302 38 H C 2.539 177.908 175.328 0.069 0.000 1.078 38 H CA 0.733 56.816 56.048 0.058 0.000 1.323 38 H CB -0.066 29.725 29.762 0.048 0.000 1.381 38 H HN 0.549 nan 8.280 nan 0.000 0.498 39 A N 1.310 124.248 122.820 0.196 0.000 2.024 39 A HA -0.196 4.124 4.320 0.000 0.000 0.220 39 A C 2.248 179.925 177.584 0.155 0.000 1.164 39 A CA 1.422 53.547 52.037 0.148 0.000 0.643 39 A CB -0.351 18.722 19.000 0.123 0.000 0.806 39 A HN 0.350 nan 8.150 nan 0.000 0.451 40 R N -0.536 120.056 120.500 0.154 0.000 2.075 40 R HA -0.015 4.325 4.340 0.000 0.000 0.226 40 R C 2.162 178.567 176.300 0.175 0.000 1.114 40 R CA 1.292 57.488 56.100 0.160 0.000 0.972 40 R CB -0.236 30.136 30.300 0.121 0.000 0.869 40 R HN 0.446 nan 8.270 nan 0.000 0.437 41 K N 0.554 121.053 120.400 0.165 0.000 2.057 41 K HA -0.109 4.211 4.320 0.000 0.000 0.207 41 K C 2.173 178.885 176.600 0.187 0.000 1.049 41 K CA 1.397 57.792 56.287 0.180 0.000 0.931 41 K CB -0.156 32.436 32.500 0.154 0.000 0.714 41 K HN 0.132 nan 8.250 nan 0.000 0.440 42 A N 1.748 124.655 122.820 0.145 0.000 1.865 42 A HA -0.174 4.146 4.320 0.000 0.000 0.217 42 A C 2.097 179.746 177.584 0.107 0.000 1.191 42 A CA 1.445 53.544 52.037 0.103 0.000 0.623 42 A CB -0.697 18.352 19.000 0.083 0.000 0.826 42 A HN 0.207 nan 8.150 nan 0.000 0.444 43 I N -1.014 119.641 120.570 0.141 0.000 2.423 43 I HA -0.270 3.901 4.170 0.000 0.000 0.254 43 I C 2.442 178.672 176.117 0.189 0.000 1.151 43 I CA 1.744 63.139 61.300 0.157 0.000 1.421 43 I CB -0.452 37.687 38.000 0.231 0.000 1.079 43 I HN 0.579 nan 8.210 nan 0.000 0.431 44 H N 1.306 120.441 119.070 0.109 0.000 2.395 44 H HA -0.120 4.436 4.556 0.000 0.000 0.299 44 H C 2.115 177.488 175.328 0.075 0.000 1.070 44 H CA 1.689 57.796 56.048 0.099 0.000 1.356 44 H CB 0.132 29.947 29.762 0.088 0.000 1.401 44 H HN -0.023 nan 8.280 nan 0.000 0.524 45 K N 0.342 120.703 120.400 -0.065 0.000 2.002 45 K HA -0.033 4.287 4.320 0.000 0.000 0.209 45 K C 2.340 178.884 176.600 -0.093 0.000 1.048 45 K CA 1.599 57.814 56.287 -0.120 0.000 0.930 45 K CB -0.416 32.072 32.500 -0.021 0.000 0.714 45 K HN 0.310 nan 8.250 nan 0.000 0.438 46 I N 0.627 121.178 120.570 -0.032 0.000 2.194 46 I HA -0.326 3.844 4.170 0.000 0.000 0.246 46 I C 1.921 178.019 176.117 -0.030 0.000 1.093 46 I CA 1.323 62.607 61.300 -0.026 0.000 1.355 46 I CB -0.293 37.698 38.000 -0.014 0.000 1.046 46 I HN 0.148 nan 8.210 nan 0.000 0.413 47 L N 0.195 121.409 121.223 -0.014 0.000 2.313 47 L HA -0.138 4.202 4.340 0.000 0.000 0.214 47 L C 2.391 179.244 176.870 -0.029 0.000 1.119 47 L CA 0.931 55.780 54.840 0.014 0.000 0.809 47 L CB -0.396 41.730 42.059 0.111 0.000 0.933 47 L HN 0.198 nan 8.230 nan 0.000 0.449 48 K N -0.249 120.075 120.400 -0.126 0.000 2.418 48 K HA 0.015 4.335 4.320 0.000 0.000 0.195 48 K C 1.421 177.977 176.600 -0.074 0.000 1.035 48 K CA 0.758 56.959 56.287 -0.143 0.000 1.003 48 K CB 0.246 32.555 32.500 -0.318 0.000 0.793 48 K HN 0.302 nan 8.250 nan 0.000 0.494 49 G N 0.887 109.653 108.800 -0.057 0.000 2.358 49 G HA2 -0.344 3.617 3.960 0.000 0.000 0.224 49 G HA3 -0.344 3.617 3.960 0.000 0.000 0.224 49 G C 0.408 175.287 174.900 -0.036 0.000 1.073 49 G CA 0.272 45.351 45.100 -0.034 0.000 0.635 49 G HN 0.490 nan 8.290 nan 0.000 0.509 50 N N 1.806 120.477 118.700 -0.048 0.000 2.788 50 N HA 0.069 4.810 4.740 0.000 0.000 0.202 50 N C -0.208 175.285 175.510 -0.028 0.000 1.305 50 N CA 1.048 54.076 53.050 -0.036 0.000 0.968 50 N CB -0.021 38.440 38.487 -0.043 0.000 1.046 50 N HN 0.530 nan 8.380 nan 0.000 0.449 51 D N -0.089 120.294 120.400 -0.027 0.000 2.977 51 D HA 0.023 4.663 4.640 0.000 0.000 0.220 51 D C -0.704 175.585 176.300 -0.019 0.000 1.267 51 D CA -0.671 53.317 54.000 -0.020 0.000 0.884 51 D CB 1.377 42.166 40.800 -0.017 0.000 1.667 51 D HN 0.057 nan 8.370 nan 0.000 0.536 52 D N 1.533 121.924 120.400 -0.015 0.000 2.339 52 D HA 0.061 4.701 4.640 0.000 0.000 0.217 52 D C 0.428 176.717 176.300 -0.017 0.000 1.050 52 D CA 0.119 54.111 54.000 -0.014 0.000 0.856 52 D CB 0.255 41.048 40.800 -0.010 0.000 0.922 52 D HN 0.066 nan 8.370 nan 0.000 0.518 53 R N -0.337 120.152 120.500 -0.019 0.000 2.726 53 R HA 0.406 4.746 4.340 0.000 0.000 0.272 53 R C -0.595 175.685 176.300 -0.034 0.000 1.097 53 R CA -0.781 55.305 56.100 -0.023 0.000 1.198 53 R CB 0.520 30.808 30.300 -0.021 0.000 1.114 53 R HN 0.143 nan 8.270 nan 0.000 0.550 54 L N 1.900 123.097 121.223 -0.043 0.000 2.296 54 L HA 0.291 4.631 4.340 0.000 0.000 0.286 54 L C -1.181 175.634 176.870 -0.091 0.000 1.023 54 L CA -0.759 54.042 54.840 -0.063 0.000 0.812 54 L CB 1.440 43.466 42.059 -0.055 0.000 1.223 54 L HN 0.369 nan 8.230 nan 0.000 0.421 55 L N 6.554 127.702 121.223 -0.125 0.000 2.360 55 L HA 0.440 4.780 4.340 0.000 0.000 0.276 55 L C -0.881 175.852 176.870 -0.228 0.000 1.121 55 L CA 0.380 55.116 54.840 -0.173 0.000 0.845 55 L CB 0.882 42.810 42.059 -0.218 0.000 1.143 55 L HN 0.417 nan 8.230 nan 0.000 0.452 56 V N 6.550 126.332 119.914 -0.220 0.000 2.325 56 V HA 0.278 4.398 4.120 0.000 0.000 0.280 56 V C -0.226 175.707 176.094 -0.267 0.000 1.016 56 V CA -0.704 61.448 62.300 -0.246 0.000 0.818 56 V CB 1.460 33.174 31.823 -0.181 0.000 1.019 56 V HN 0.498 nan 8.190 nan 0.000 0.434 57 V N 6.998 126.693 119.914 -0.366 0.000 2.322 57 V HA 0.428 4.548 4.120 0.000 0.000 0.258 57 V C -0.045 175.893 176.094 -0.260 0.000 1.074 57 V CA 0.027 62.117 62.300 -0.351 0.000 0.909 57 V CB 0.890 32.380 31.823 -0.555 0.000 1.090 57 V HN 0.741 nan 8.190 nan 0.000 0.486 58 I N 3.833 124.303 120.570 -0.167 0.000 2.608 58 I HA 0.951 5.122 4.170 0.000 0.000 0.295 58 I C 0.175 176.260 176.117 -0.054 0.000 1.049 58 I CA 0.051 61.281 61.300 -0.116 0.000 1.063 58 I CB 2.027 39.986 38.000 -0.069 0.000 1.248 58 I HN 0.694 nan 8.210 nan 0.000 0.424 59 G N 5.344 114.063 108.800 -0.134 0.000 2.320 59 G HA2 0.223 4.183 3.960 0.000 0.000 0.297 59 G HA3 0.223 4.183 3.960 0.000 0.000 0.297 59 G C -3.362 171.257 174.900 -0.467 0.000 1.344 59 G CA -0.878 44.017 45.100 -0.341 0.000 0.851 59 G HN 0.356 nan 8.290 nan 0.000 0.567 60 P HA 0.159 nan 4.420 nan 0.000 0.266 60 P C 1.317 178.437 177.300 -0.300 0.000 1.193 60 P CA -0.036 62.743 63.100 -0.535 0.000 0.770 60 P CB 0.929 32.177 31.700 -0.753 0.000 0.836 61 C N 2.309 121.516 119.300 -0.155 0.000 2.413 61 C HA -0.052 4.408 4.460 0.000 0.000 0.276 61 C C 0.959 175.926 174.990 -0.039 0.000 1.248 61 C CA 1.779 60.738 59.018 -0.097 0.000 1.742 61 C CB -1.394 26.336 27.740 -0.016 0.000 2.017 61 C HN 0.744 nan 8.230 nan 0.000 0.481 62 S N -0.958 114.768 115.700 0.044 0.000 2.541 62 S HA 0.669 5.139 4.470 0.000 0.000 0.271 62 S C -1.122 173.604 174.600 0.210 0.000 1.133 62 S CA -0.735 57.557 58.200 0.153 0.000 0.876 62 S CB 0.946 64.322 63.200 0.294 0.000 1.105 62 S HN 0.363 nan 8.310 nan 0.000 0.470 63 I N 3.941 124.639 120.570 0.214 0.000 2.321 63 I HA 0.379 4.549 4.170 0.000 0.000 0.291 63 I C 0.932 177.360 176.117 0.517 0.000 0.998 63 I CA -0.672 60.775 61.300 0.245 0.000 1.227 63 I CB 1.125 39.167 38.000 0.070 0.000 1.368 63 I HN 0.966 nan 8.210 nan 0.000 0.466 64 H N 3.027 122.253 119.070 0.260 0.000 3.360 64 H HA 0.271 4.827 4.556 0.000 0.000 0.262 64 H C -0.786 174.602 175.328 0.099 0.000 1.149 64 H CA -0.252 55.915 56.048 0.198 0.000 1.181 64 H CB 0.612 30.189 29.762 -0.309 0.000 1.564 64 H HN 0.556 nan 8.280 nan 0.000 0.565 65 D N 1.253 121.451 120.400 -0.337 0.000 2.479 65 D HA 0.274 4.914 4.640 0.000 0.000 0.246 65 D C -2.197 174.056 176.300 -0.079 0.000 1.336 65 D CA -1.851 52.006 54.000 -0.239 0.000 0.967 65 D CB 2.307 42.854 40.800 -0.422 0.000 1.275 65 D HN -0.185 nan 8.370 nan 0.000 0.577 66 P HA -0.191 nan 4.420 nan 0.000 0.217 66 P C 1.484 178.809 177.300 0.041 0.000 1.151 66 P CA 0.720 63.843 63.100 0.038 0.000 0.849 66 P CB 0.386 32.113 31.700 0.045 0.000 0.787 67 V N 0.079 120.027 119.914 0.057 0.000 2.237 67 V HA -0.280 3.841 4.120 0.000 0.000 0.245 67 V C 2.458 178.642 176.094 0.150 0.000 1.046 67 V CA 2.397 64.763 62.300 0.111 0.000 1.007 67 V CB -1.745 30.169 31.823 0.151 0.000 0.638 67 V HN 0.116 nan 8.190 nan 0.000 0.445 68 A N 0.003 122.885 122.820 0.102 0.000 1.877 68 A HA -0.129 4.191 4.320 0.000 0.000 0.216 68 A C 2.431 180.023 177.584 0.012 0.000 1.186 68 A CA 2.179 54.152 52.037 -0.107 0.000 0.620 68 A CB -0.950 17.739 19.000 -0.518 0.000 0.822 68 A HN 0.608 nan 8.150 nan 0.000 0.443 69 A N -0.307 122.515 122.820 0.003 0.000 1.986 69 A HA -0.208 4.112 4.320 0.000 0.000 0.220 69 A C 2.094 179.711 177.584 0.055 0.000 1.171 69 A CA 1.971 54.007 52.037 -0.002 0.000 0.640 69 A CB -0.400 18.589 19.000 -0.018 0.000 0.811 69 A HN 0.586 nan 8.150 nan 0.000 0.451 70 K N -0.990 119.444 120.400 0.056 0.000 2.243 70 K HA -0.022 4.298 4.320 0.000 0.000 0.201 70 K C 2.034 178.658 176.600 0.039 0.000 1.051 70 K CA 0.886 57.203 56.287 0.051 0.000 0.970 70 K CB 0.014 32.539 32.500 0.042 0.000 0.755 70 K HN 0.674 nan 8.250 nan 0.000 0.465 71 E N 0.561 120.792 120.200 0.053 0.000 2.047 71 E HA -0.211 4.140 4.350 0.000 0.000 0.191 71 E C 1.850 178.404 176.600 -0.077 0.000 0.987 71 E CA 0.952 57.357 56.400 0.008 0.000 0.799 71 E CB -0.109 29.640 29.700 0.082 0.000 0.752 71 E HN 0.273 nan 8.360 nan 0.000 0.449 72 Y N 1.047 121.258 120.300 -0.148 0.000 2.081 72 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 72 Y C 2.148 177.934 175.900 -0.190 0.000 1.163 72 Y CA 2.285 60.258 58.100 -0.212 0.000 1.135 72 Y CB -0.556 37.816 38.460 -0.148 0.000 0.970 72 Y HN 0.153 nan 8.280 nan 0.000 0.498 73 A N -0.545 122.345 122.820 0.117 0.000 1.892 73 A HA -0.263 4.058 4.320 0.000 0.000 0.218 73 A C 2.222 179.767 177.584 -0.065 0.000 1.188 73 A CA 2.543 54.619 52.037 0.065 0.000 0.631 73 A CB -1.487 17.559 19.000 0.077 0.000 0.822 73 A HN 0.560 nan 8.150 nan 0.000 0.447 74 T N -0.382 114.114 114.554 -0.095 0.000 2.720 74 T HA -0.185 4.165 4.350 0.000 0.000 0.268 74 T C 2.061 176.655 174.700 -0.178 0.000 1.037 74 T CA 1.738 63.773 62.100 -0.109 0.000 1.144 74 T CB -0.253 68.554 68.868 -0.100 0.000 0.864 74 T HN 0.551 nan 8.240 nan 0.000 0.444 75 R N 0.203 120.482 120.500 -0.368 0.000 2.061 75 R HA 0.029 4.369 4.340 0.000 0.000 0.230 75 R C 2.428 178.608 176.300 -0.201 0.000 1.140 75 R CA 1.042 56.840 56.100 -0.504 0.000 0.940 75 R CB -0.770 28.702 30.300 -1.381 0.000 0.839 75 R HN 0.204 nan 8.270 nan 0.000 0.429 76 L N 1.370 122.456 121.223 -0.229 0.000 2.129 76 L HA -0.158 4.182 4.340 0.000 0.000 0.212 76 L C 2.038 178.940 176.870 0.053 0.000 1.087 76 L CA 1.378 56.262 54.840 0.073 0.000 0.757 76 L CB -0.435 41.626 42.059 0.004 0.000 0.896 76 L HN 0.161 nan 8.230 nan 0.000 0.434 77 L N -0.688 120.535 121.223 0.001 0.000 2.141 77 L HA -0.000 4.340 4.340 0.000 0.000 0.209 77 L C 2.417 179.301 176.870 0.023 0.000 1.094 77 L CA 1.837 56.686 54.840 0.016 0.000 0.763 77 L CB -0.966 41.096 42.059 0.004 0.000 0.908 77 L HN 0.237 nan 8.230 nan 0.000 0.437 78 A N -0.201 122.632 122.820 0.022 0.000 1.858 78 A HA -0.153 4.167 4.320 0.000 0.000 0.216 78 A C 2.234 179.847 177.584 0.049 0.000 1.190 78 A CA 1.973 54.030 52.037 0.032 0.000 0.617 78 A CB -0.941 18.079 19.000 0.035 0.000 0.827 78 A HN 0.468 nan 8.150 nan 0.000 0.443 79 L N -0.916 120.357 121.223 0.082 0.000 2.079 79 L HA -0.215 4.125 4.340 0.000 0.000 0.210 79 L C 2.783 179.671 176.870 0.031 0.000 1.081 79 L CA 1.822 56.698 54.840 0.060 0.000 0.752 79 L CB -0.536 41.566 42.059 0.071 0.000 0.896 79 L HN 0.524 nan 8.230 nan 0.000 0.433 80 R N 0.205 120.726 120.500 0.035 0.000 2.103 80 R HA -0.200 4.140 4.340 0.000 0.000 0.242 80 R C 2.181 178.492 176.300 0.018 0.000 1.142 80 R CA 1.546 57.659 56.100 0.022 0.000 0.960 80 R CB -0.025 30.292 30.300 0.028 0.000 0.858 80 R HN 0.286 nan 8.270 nan 0.000 0.439 81 E N 0.431 120.644 120.200 0.022 0.000 2.072 81 E HA -0.179 4.171 4.350 0.000 0.000 0.190 81 E C 1.753 178.361 176.600 0.013 0.000 0.982 81 E CA 1.018 57.429 56.400 0.018 0.000 0.803 81 E CB -0.145 29.567 29.700 0.020 0.000 0.755 81 E HN 0.510 nan 8.360 nan 0.000 0.453 82 E N 0.576 120.784 120.200 0.014 0.000 2.007 82 E HA -0.127 4.223 4.350 0.000 0.000 0.194 82 E C 1.763 178.365 176.600 0.003 0.000 0.999 82 E CA 0.901 57.307 56.400 0.010 0.000 0.811 82 E CB -0.007 29.701 29.700 0.013 0.000 0.762 82 E HN 0.145 nan 8.360 nan 0.000 0.450 83 L N 1.459 122.681 121.223 -0.002 0.000 2.645 83 L HA 0.069 4.409 4.340 0.000 0.000 0.235 83 L C 2.070 178.935 176.870 -0.009 0.000 1.150 83 L CA 0.106 54.941 54.840 -0.010 0.000 0.911 83 L CB -0.470 41.577 42.059 -0.019 0.000 1.077 83 L HN 0.122 nan 8.230 nan 0.000 0.438 84 K N -0.279 120.119 120.400 -0.003 0.000 2.286 84 K HA -0.203 4.118 4.320 0.000 0.000 0.203 84 K C 0.911 177.508 176.600 -0.005 0.000 1.045 84 K CA 1.638 57.925 56.287 -0.002 0.000 0.935 84 K CB -0.149 32.354 32.500 0.005 0.000 0.737 84 K HN 0.313 nan 8.250 nan 0.000 0.460 85 D N 0.490 120.887 120.400 -0.006 0.000 2.317 85 D HA -0.061 4.579 4.640 0.000 0.000 0.211 85 D C 1.040 177.335 176.300 -0.010 0.000 0.966 85 D CA 0.960 54.956 54.000 -0.007 0.000 0.876 85 D CB 0.350 41.147 40.800 -0.006 0.000 0.927 85 D HN 0.415 nan 8.370 nan 0.000 0.519 86 E N -0.376 119.816 120.200 -0.013 0.000 2.288 86 E HA 0.233 4.583 4.350 0.000 0.000 0.200 86 E C 0.451 177.037 176.600 -0.023 0.000 0.880 86 E CA 0.253 56.643 56.400 -0.017 0.000 0.971 86 E CB 0.578 30.267 29.700 -0.017 0.000 0.954 86 E HN 0.079 nan 8.360 nan 0.000 0.489 87 L N 1.007 122.214 121.223 -0.027 0.000 2.334 87 L HA 0.517 4.857 4.340 0.000 0.000 0.275 87 L C -0.202 176.648 176.870 -0.033 0.000 1.036 87 L CA -0.856 53.961 54.840 -0.038 0.000 0.807 87 L CB 1.414 43.445 42.059 -0.047 0.000 1.231 87 L HN -0.074 nan 8.230 nan 0.000 0.438 88 E N 2.881 123.054 120.200 -0.044 0.000 2.267 88 E HA 0.364 4.714 4.350 0.000 0.000 0.241 88 E C -0.824 175.745 176.600 -0.052 0.000 0.950 88 E CA -0.221 56.160 56.400 -0.032 0.000 0.776 88 E CB 0.218 29.901 29.700 -0.028 0.000 1.207 88 E HN 0.391 nan 8.360 nan 0.000 0.436 89 I N 3.938 124.486 120.570 -0.037 0.000 2.496 89 I HA 0.198 4.368 4.170 0.000 0.000 0.285 89 I C -0.077 176.026 176.117 -0.024 0.000 1.080 89 I CA -0.327 60.948 61.300 -0.041 0.000 1.404 89 I CB 0.726 38.715 38.000 -0.019 0.000 1.403 89 I HN 0.258 nan 8.210 nan 0.000 0.539 93 V N 5.973 125.868 119.914 -0.032 0.000 2.240 93 V HA 0.377 4.497 4.120 0.000 0.000 0.265 93 V C -0.864 175.053 176.094 -0.295 0.000 1.073 93 V CA -0.402 61.766 62.300 -0.220 0.000 0.857 93 V CB 0.219 31.909 31.823 -0.223 0.000 1.114 93 V HN 0.430 nan 8.190 nan 0.000 0.469 94 Y N 2.723 122.686 120.300 -0.562 0.000 2.360 94 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 94 Y C 0.569 176.133 175.900 -0.560 0.000 1.039 94 Y CA -1.650 56.153 58.100 -0.496 0.000 1.109 94 Y CB 1.496 39.823 38.460 -0.222 0.000 1.201 94 Y HN 0.474 nan 8.280 nan 0.000 0.458 95 F N -0.193 119.783 119.950 0.042 0.000 2.717 95 F HA 0.174 4.701 4.527 0.000 0.000 0.295 95 F C 0.632 176.358 175.800 -0.123 0.000 1.117 95 F CA 0.043 58.035 58.000 -0.013 0.000 1.361 95 F CB 0.816 39.774 39.000 -0.071 0.000 1.112 95 F HN 0.444 nan 8.300 nan 0.000 0.594 96 E N 0.686 120.909 120.200 0.037 0.000 2.372 96 E HA 0.290 4.640 4.350 0.000 0.000 0.279 96 E C -1.482 175.125 176.600 0.011 0.000 0.946 96 E CA -0.970 55.384 56.400 -0.077 0.000 0.769 96 E CB 2.070 31.679 29.700 -0.152 0.000 1.230 96 E HN -0.022 nan 8.360 nan 0.000 0.442 97 K N 3.948 124.363 120.400 0.024 0.000 2.307 97 K HA 0.452 4.772 4.320 0.000 0.000 0.263 97 K C -2.565 174.053 176.600 0.031 0.000 0.973 97 K CA -2.049 54.278 56.287 0.066 0.000 0.846 97 K CB 1.343 33.911 32.500 0.114 0.000 1.100 97 K HN 0.271 nan 8.250 nan 0.000 0.438 98 P HA -0.041 nan 4.420 nan 0.000 0.265 98 P C -1.352 175.960 177.300 0.021 0.000 1.193 98 P CA 0.133 63.234 63.100 0.003 0.000 0.765 98 P CB 0.421 32.114 31.700 -0.010 0.000 0.823 99 R N 1.374 121.885 120.500 0.018 0.000 2.532 99 R HA 0.389 4.729 4.340 0.000 0.000 0.297 99 R C 0.021 176.334 176.300 0.022 0.000 0.984 99 R CA -0.563 55.556 56.100 0.031 0.000 0.884 99 R CB 0.555 30.882 30.300 0.046 0.000 1.182 99 R HN 0.191 nan 8.270 nan 0.000 0.442 100 T N 1.534 116.101 114.554 0.022 0.000 2.708 100 T HA -0.165 4.186 4.350 0.000 0.000 0.266 100 T C 1.254 175.966 174.700 0.021 0.000 1.037 100 T CA 2.368 64.478 62.100 0.017 0.000 1.146 100 T CB -0.221 68.657 68.868 0.018 0.000 0.865 100 T HN 0.863 nan 8.240 nan 0.000 0.435 101 T N 0.927 115.499 114.554 0.029 0.000 4.169 101 T HA 0.299 4.649 4.350 0.000 0.000 0.413 101 T C 1.041 175.766 174.700 0.041 0.000 1.164 101 T CA -0.497 61.623 62.100 0.034 0.000 0.996 101 T CB -0.305 68.587 68.868 0.039 0.000 1.636 101 T HN 0.037 nan 8.240 nan 0.000 0.511 102 V N -0.353 119.592 119.914 0.051 0.000 3.602 102 V HA 0.795 4.915 4.120 0.000 0.000 0.285 102 V C 1.033 177.179 176.094 0.086 0.000 1.187 102 V CA 0.022 62.363 62.300 0.067 0.000 0.940 102 V CB 0.223 32.087 31.823 0.069 0.000 1.250 102 V HN 1.596 nan 8.190 nan 0.000 0.455 103 G N -1.838 107.032 108.800 0.116 0.000 2.392 103 G HA2 0.006 3.966 3.960 0.000 0.000 0.677 103 G HA3 0.006 3.966 3.960 0.000 0.000 0.677 103 G C -1.423 173.614 174.900 0.229 0.000 1.334 103 G CA -0.468 44.726 45.100 0.157 0.000 0.961 103 G HN 1.167 nan 8.290 nan 0.000 0.616 104 W N 1.776 123.108 121.300 0.054 0.000 2.343 104 W HA 0.455 5.115 4.660 0.000 0.000 0.337 104 W C 1.209 177.786 176.519 0.095 0.000 1.320 104 W CA 0.144 57.531 57.345 0.069 0.000 1.290 104 W CB 0.509 29.991 29.460 0.037 0.000 1.206 104 W HN 0.529 nan 8.180 nan 0.000 0.565 105 K N 5.328 125.595 120.400 -0.221 0.000 2.522 105 K HA 0.302 4.622 4.320 0.000 0.000 0.194 105 K C 0.746 176.931 176.600 -0.691 0.000 1.026 105 K CA 0.634 56.733 56.287 -0.312 0.000 1.119 105 K CB -0.437 32.031 32.500 -0.053 0.000 0.856 105 K HN 0.783 nan 8.250 nan 0.000 0.513 106 G N 0.703 108.479 108.800 -1.707 0.000 2.663 106 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 106 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 106 G C -0.014 174.277 174.900 -1.016 0.000 1.288 106 G CA -0.677 43.422 45.100 -1.668 0.000 0.836 106 G HN 0.069 nan 8.290 nan 0.000 0.584 107 L N 0.510 121.528 121.223 -0.342 0.000 2.083 107 L HA 0.117 4.457 4.340 0.000 0.000 0.209 107 L C 2.749 179.554 176.870 -0.107 0.000 1.083 107 L CA 2.484 57.396 54.840 0.119 0.000 0.752 107 L CB -0.572 41.676 42.059 0.315 0.000 0.899 107 L HN 0.655 nan 8.230 nan 0.000 0.433 108 I N -0.725 119.710 120.570 -0.224 0.000 2.162 108 I HA -0.237 3.933 4.170 0.000 0.000 0.238 108 I C 1.973 177.986 176.117 -0.173 0.000 1.076 108 I CA 1.131 62.276 61.300 -0.260 0.000 1.353 108 I CB -0.488 37.337 38.000 -0.292 0.000 1.063 108 I HN 0.315 nan 8.210 nan 0.000 0.408 109 N N 0.270 118.874 118.700 -0.160 0.000 2.309 109 N HA -0.143 4.598 4.740 0.000 0.000 0.182 109 N C 0.090 175.656 175.510 0.092 0.000 1.018 109 N CA 1.202 54.209 53.050 -0.072 0.000 0.876 109 N CB -0.076 38.346 38.487 -0.109 0.000 0.972 109 N HN 0.326 nan 8.380 nan 0.000 0.434 110 D N -1.385 119.027 120.400 0.021 0.000 2.934 110 D HA 0.213 4.853 4.640 0.000 0.000 0.249 110 D C -2.186 174.194 176.300 0.134 0.000 1.293 110 D CA -1.422 52.647 54.000 0.115 0.000 0.812 110 D CB 0.935 41.852 40.800 0.196 0.000 1.439 110 D HN -0.177 nan 8.370 nan 0.000 0.555 111 P HA -0.164 nan 4.420 nan 0.000 0.216 111 P C 0.246 177.485 177.300 -0.101 0.000 1.154 111 P CA 1.355 64.354 63.100 -0.169 0.000 0.865 111 P CB 0.067 31.446 31.700 -0.534 0.000 0.789 115 N N 0.620 119.127 118.700 -0.322 0.000 2.753 115 N HA -0.222 4.518 4.740 0.000 0.000 0.251 115 N C 1.160 176.094 175.510 -0.960 0.000 1.097 115 N CA 1.276 53.792 53.050 -0.890 0.000 0.786 115 N CB -1.507 36.701 38.487 -0.465 0.000 1.137 115 N HN 0.571 nan 8.380 nan 0.000 0.566 116 S N -0.537 114.895 115.700 -0.446 0.000 2.453 116 S HA -0.021 4.449 4.470 0.000 0.000 0.231 116 S C 0.701 175.275 174.600 -0.042 0.000 1.005 116 S CA 0.386 58.494 58.200 -0.153 0.000 0.949 116 S CB -0.344 62.882 63.200 0.044 0.000 0.774 116 S HN 0.295 nan 8.310 nan 0.000 0.510 117 F N 1.518 121.516 119.950 0.080 0.000 2.969 117 F HA -0.130 4.397 4.527 0.000 0.000 0.273 117 F C 0.234 176.044 175.800 0.017 0.000 0.986 117 F CA 0.040 58.057 58.000 0.028 0.000 0.926 117 F CB -2.549 36.459 39.000 0.015 0.000 0.887 117 F HN 0.307 nan 8.300 nan 0.000 0.816 118 Q N 1.132 121.023 119.800 0.152 0.000 3.184 118 Q HA 0.229 4.570 4.340 0.000 0.000 0.288 118 Q C 1.996 178.011 176.000 0.025 0.000 1.412 118 Q CA 0.019 55.887 55.803 0.108 0.000 0.991 118 Q CB -0.070 28.776 28.738 0.181 0.000 1.688 118 Q HN 0.801 nan 8.270 nan 0.000 0.554 119 I N 0.705 121.290 120.570 0.024 0.000 2.335 119 I HA -0.339 3.831 4.170 0.000 0.000 0.251 119 I C 1.252 177.320 176.117 -0.083 0.000 1.129 119 I CA 1.066 62.336 61.300 -0.050 0.000 1.402 119 I CB 0.321 38.281 38.000 -0.068 0.000 1.069 119 I HN 0.345 nan 8.210 nan 0.000 0.424 120 N N 0.838 119.514 118.700 -0.041 0.000 2.309 120 N HA -0.185 4.555 4.740 0.000 0.000 0.182 120 N C 1.399 176.900 175.510 -0.014 0.000 1.018 120 N CA 1.215 54.244 53.050 -0.035 0.000 0.876 120 N CB -0.337 38.150 38.487 -0.000 0.000 0.972 120 N HN 0.467 nan 8.380 nan 0.000 0.434 121 D N 0.266 120.665 120.400 -0.001 0.000 2.149 121 D HA -0.016 4.624 4.640 0.000 0.000 0.201 121 D C 1.869 178.132 176.300 -0.063 0.000 0.972 121 D CA 0.637 54.645 54.000 0.013 0.000 0.835 121 D CB -0.132 40.706 40.800 0.064 0.000 0.966 121 D HN 0.250 nan 8.370 nan 0.000 0.476 122 G N 1.283 110.010 108.800 -0.121 0.000 2.459 122 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 122 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 122 G C 1.860 176.621 174.900 -0.232 0.000 1.183 122 G CA 0.474 45.461 45.100 -0.188 0.000 0.776 122 G HN 0.259 nan 8.290 nan 0.000 0.552 123 L N -0.099 121.001 121.223 -0.205 0.000 2.042 123 L HA -0.115 4.225 4.340 0.000 0.000 0.210 123 L C 3.226 180.036 176.870 -0.101 0.000 1.076 123 L CA 1.294 56.016 54.840 -0.197 0.000 0.749 123 L CB -0.428 41.508 42.059 -0.206 0.000 0.893 123 L HN 0.177 nan 8.230 nan 0.000 0.432 124 R N 0.163 120.660 120.500 -0.005 0.000 2.070 124 R HA -0.127 4.213 4.340 0.000 0.000 0.233 124 R C 2.299 178.521 176.300 -0.130 0.000 1.137 124 R CA 1.468 57.642 56.100 0.122 0.000 0.945 124 R CB -0.528 29.918 30.300 0.244 0.000 0.845 124 R HN 0.316 nan 8.270 nan 0.000 0.430 125 I N 0.968 121.471 120.570 -0.112 0.000 2.099 125 I HA -0.309 3.861 4.170 0.000 0.000 0.239 125 I C 2.767 178.753 176.117 -0.220 0.000 1.066 125 I CA 1.474 62.690 61.300 -0.139 0.000 1.324 125 I CB -0.606 37.343 38.000 -0.085 0.000 1.037 125 I HN 0.200 nan 8.210 nan 0.000 0.401 126 A N 0.709 123.327 122.820 -0.337 0.000 1.859 126 A HA -0.300 4.020 4.320 0.000 0.000 0.217 126 A C 2.461 179.889 177.584 -0.260 0.000 1.198 126 A CA 2.228 53.944 52.037 -0.535 0.000 0.629 126 A CB -0.841 17.453 19.000 -1.177 0.000 0.830 126 A HN 0.376 nan 8.150 nan 0.000 0.446 127 R N -0.383 119.957 120.500 -0.266 0.000 2.120 127 R HA -0.141 4.199 4.340 0.000 0.000 0.234 127 R C 2.267 178.335 176.300 -0.387 0.000 1.123 127 R CA 1.810 57.785 56.100 -0.208 0.000 0.975 127 R CB -0.216 30.020 30.300 -0.108 0.000 0.866 127 R HN 0.594 nan 8.270 nan 0.000 0.446 128 K N 0.245 120.237 120.400 -0.679 0.000 2.155 128 K HA -0.131 4.189 4.320 0.000 0.000 0.203 128 K C 2.036 178.478 176.600 -0.263 0.000 1.052 128 K CA 0.780 56.627 56.287 -0.734 0.000 0.948 128 K CB -0.033 31.976 32.500 -0.819 0.000 0.728 128 K HN 0.101 nan 8.250 nan 0.000 0.448 129 L N 1.565 122.702 121.223 -0.143 0.000 2.005 129 L HA -0.122 4.218 4.340 0.000 0.000 0.207 129 L C 1.902 178.791 176.870 0.032 0.000 1.072 129 L CA 1.536 56.373 54.840 -0.006 0.000 0.744 129 L CB -0.465 41.651 42.059 0.094 0.000 0.895 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 L N -1.149 120.115 121.223 0.067 0.000 2.042 130 L HA -0.229 4.111 4.340 0.000 0.000 0.210 130 L C 2.510 179.405 176.870 0.041 0.000 1.076 130 L CA 1.174 56.066 54.840 0.085 0.000 0.749 130 L CB -0.733 41.404 42.059 0.130 0.000 0.893 130 L HN 0.379 nan 8.230 nan 0.000 0.432 131 L N -0.124 121.098 121.223 -0.001 0.000 2.017 131 L HA -0.234 4.106 4.340 0.000 0.000 0.208 131 L C 2.093 178.974 176.870 0.018 0.000 1.073 131 L CA 1.934 56.780 54.840 0.010 0.000 0.745 131 L CB -0.734 41.319 42.059 -0.009 0.000 0.894 131 L HN 0.216 nan 8.230 nan 0.000 0.432 132 D N -0.280 120.122 120.400 0.003 0.000 2.117 132 D HA -0.186 4.454 4.640 0.000 0.000 0.197 132 D C 2.365 178.682 176.300 0.028 0.000 0.987 132 D CA 1.875 55.885 54.000 0.018 0.000 0.829 132 D CB -0.130 40.677 40.800 0.012 0.000 0.961 132 D HN 0.447 nan 8.370 nan 0.000 0.460 133 I N 1.285 121.875 120.570 0.033 0.000 2.142 133 I HA -0.260 3.910 4.170 0.000 0.000 0.240 133 I C 2.202 178.344 176.117 0.041 0.000 1.078 133 I CA 0.884 62.208 61.300 0.040 0.000 1.343 133 I CB -0.295 37.733 38.000 0.048 0.000 1.046 133 I HN -0.012 nan 8.210 nan 0.000 0.405 134 N N 0.647 119.373 118.700 0.043 0.000 2.149 134 N HA -0.247 4.493 4.740 0.000 0.000 0.188 134 N C 1.494 177.025 175.510 0.034 0.000 1.019 134 N CA 1.898 54.973 53.050 0.041 0.000 0.857 134 N CB -0.389 38.124 38.487 0.044 0.000 0.997 134 N HN 0.408 nan 8.380 nan 0.000 0.426 135 D N 0.514 120.934 120.400 0.033 0.000 2.144 135 D HA -0.100 4.540 4.640 0.000 0.000 0.199 135 D C 1.920 178.237 176.300 0.029 0.000 0.984 135 D CA 1.339 55.357 54.000 0.031 0.000 0.834 135 D CB -0.048 40.772 40.800 0.034 0.000 0.955 135 D HN 0.210 nan 8.370 nan 0.000 0.465 136 S N -1.664 114.054 115.700 0.030 0.000 2.515 136 S HA 0.167 4.637 4.470 0.000 0.000 0.231 136 S C 1.784 176.403 174.600 0.030 0.000 0.987 136 S CA 0.881 59.097 58.200 0.027 0.000 0.936 136 S CB 0.147 63.361 63.200 0.023 0.000 0.766 136 S HN 0.504 nan 8.310 nan 0.000 0.528 137 G N -0.033 108.788 108.800 0.035 0.000 2.184 137 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 137 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 137 G C -0.290 174.638 174.900 0.047 0.000 0.995 137 G CA -0.040 45.086 45.100 0.043 0.000 0.651 137 G HN 0.680 nan 8.290 nan 0.000 0.511 138 L N 2.618 123.867 121.223 0.044 0.000 2.255 138 L HA 0.698 5.038 4.340 0.000 0.000 0.289 138 L C -1.987 174.916 176.870 0.054 0.000 1.046 138 L CA -2.398 52.471 54.840 0.048 0.000 0.816 138 L CB 0.800 42.888 42.059 0.047 0.000 1.197 138 L HN -0.117 nan 8.230 nan 0.000 0.427 139 P HA 0.296 nan 4.420 nan 0.000 0.271 139 P C -1.367 175.975 177.300 0.071 0.000 1.233 139 P CA -0.164 62.979 63.100 0.070 0.000 0.789 139 P CB 0.737 32.483 31.700 0.078 0.000 0.951 140 A N 0.885 123.757 122.820 0.087 0.000 2.435 140 A HA 0.783 5.103 4.320 0.000 0.000 0.304 140 A C -1.194 176.467 177.584 0.128 0.000 1.064 140 A CA -0.611 51.475 52.037 0.083 0.000 0.727 140 A CB 1.518 20.557 19.000 0.066 0.000 1.284 140 A HN 0.472 nan 8.150 nan 0.000 0.415 141 A N 0.711 123.620 122.820 0.148 0.000 2.343 141 A HA 0.884 5.204 4.320 0.000 0.000 0.316 141 A C 0.150 177.864 177.584 0.218 0.000 1.104 141 A CA 0.053 52.268 52.037 0.296 0.000 0.768 141 A CB 1.277 20.523 19.000 0.411 0.000 1.213 141 A HN 2.025 nan 8.150 nan 0.000 0.456 142 G N 0.164 108.958 108.800 -0.011 0.000 2.733 142 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 142 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 142 G C -1.166 173.206 174.900 -0.881 0.000 1.373 142 G CA -0.441 44.399 45.100 -0.434 0.000 0.895 142 G HN 0.828 nan 8.290 nan 0.000 0.479 143 E N -0.768 118.672 120.200 -1.267 0.000 2.221 143 E HA 0.630 4.980 4.350 0.000 0.000 0.268 143 E C -1.511 174.567 176.600 -0.869 0.000 0.933 143 E CA -0.804 54.964 56.400 -1.054 0.000 0.809 143 E CB 1.657 30.688 29.700 -1.116 0.000 1.190 143 E HN 0.243 nan 8.360 nan 0.000 0.406 144 F N 4.142 123.927 119.950 -0.274 0.000 2.445 144 F HA 0.288 4.815 4.527 0.000 0.000 0.348 144 F C 0.644 176.393 175.800 -0.085 0.000 1.125 144 F CA -0.659 57.245 58.000 -0.161 0.000 0.983 144 F CB 1.110 40.014 39.000 -0.160 0.000 1.198 144 F HN 0.424 nan 8.300 nan 0.000 0.436 145 L N 1.303 122.603 121.223 0.129 0.000 2.477 145 L HA 0.118 4.458 4.340 0.000 0.000 0.220 145 L C -0.060 176.933 176.870 0.204 0.000 1.106 145 L CA 0.246 55.159 54.840 0.121 0.000 0.851 145 L CB -0.280 41.799 42.059 0.033 0.000 0.994 145 L HN 0.576 nan 8.230 nan 0.000 0.462 149 T N 2.607 117.249 114.554 0.147 0.000 2.737 149 T HA -0.102 4.248 4.350 0.000 0.000 0.269 149 T C -0.967 173.873 174.700 0.234 0.000 1.040 149 T CA 1.854 64.083 62.100 0.216 0.000 1.142 149 T CB -1.158 67.818 68.868 0.179 0.000 0.861 149 T HN 0.205 nan 8.240 nan 0.000 0.456 150 P HA -0.128 nan 4.420 nan 0.000 0.216 150 P C 1.760 179.013 177.300 -0.079 0.000 1.154 150 P CA 1.069 63.977 63.100 -0.318 0.000 0.865 150 P CB -0.119 31.214 31.700 -0.611 0.000 0.789 151 Q N -1.962 117.810 119.800 -0.048 0.000 2.234 151 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 151 Q C 1.832 177.716 176.000 -0.193 0.000 0.980 151 Q CA 1.584 57.303 55.803 -0.139 0.000 0.869 151 Q CB -0.649 27.951 28.738 -0.230 0.000 0.912 151 Q HN 0.501 nan 8.270 nan 0.000 0.436 152 Y N -1.188 119.120 120.300 0.013 0.000 2.476 152 Y HA 0.065 4.615 4.550 0.000 0.000 0.283 152 Y C 1.942 177.878 175.900 0.061 0.000 1.109 152 Y CA 0.523 58.641 58.100 0.030 0.000 1.246 152 Y CB 0.426 38.896 38.460 0.015 0.000 1.068 152 Y HN -0.035 nan 8.280 nan 0.000 0.552 153 L N -2.534 118.838 121.223 0.248 0.000 2.854 153 L HA 0.341 4.681 4.340 0.000 0.000 0.249 153 L C 2.333 179.350 176.870 0.245 0.000 1.091 153 L CA 0.548 55.532 54.840 0.241 0.000 0.935 153 L CB -0.475 41.758 42.059 0.289 0.000 1.367 153 L HN -0.028 nan 8.230 nan 0.000 0.524 154 A N 1.759 124.726 122.820 0.246 0.000 1.954 154 A HA -0.320 4.000 4.320 0.000 0.000 0.222 154 A C 1.875 179.552 177.584 0.155 0.000 1.199 154 A CA 2.472 54.647 52.037 0.231 0.000 0.657 154 A CB -0.844 18.145 19.000 -0.018 0.000 0.823 154 A HN 0.678 nan 8.150 nan 0.000 0.463 155 D N -0.862 119.598 120.400 0.101 0.000 2.384 155 D HA -0.023 4.617 4.640 0.000 0.000 0.222 155 D C 0.789 177.143 176.300 0.089 0.000 0.976 155 D CA 0.546 54.593 54.000 0.078 0.000 0.915 155 D CB -0.233 40.601 40.800 0.057 0.000 0.896 155 D HN 0.508 nan 8.370 nan 0.000 0.523 159 W N 0.735 122.067 121.300 0.054 0.000 3.248 159 W HA 0.622 5.282 4.660 0.000 0.000 0.311 159 W C -1.079 175.441 176.519 0.001 0.000 1.258 159 W CA -0.068 57.307 57.345 0.049 0.000 1.191 159 W CB 0.973 30.469 29.460 0.060 0.000 1.389 159 W HN 0.197 nan 8.180 nan 0.000 0.561 160 G N 1.463 109.765 108.800 -0.831 0.000 2.660 160 G HA2 0.818 4.778 3.960 0.000 0.000 0.294 160 G HA3 0.818 4.778 3.960 0.000 0.000 0.294 160 G C -2.044 172.048 174.900 -1.347 0.000 1.369 160 G CA -0.408 44.208 45.100 -0.807 0.000 0.912 160 G HN 1.029 nan 8.290 nan 0.000 0.479 161 A N 0.895 123.185 122.820 -0.884 0.000 2.371 161 A HA 0.726 5.046 4.320 0.000 0.000 0.311 161 A C -0.823 176.490 177.584 -0.452 0.000 1.068 161 A CA -0.586 51.042 52.037 -0.681 0.000 0.744 161 A CB 1.270 20.139 19.000 -0.219 0.000 1.239 161 A HN 0.544 nan 8.150 nan 0.000 0.435 162 I N 3.168 123.456 120.570 -0.470 0.000 2.306 162 I HA 0.257 4.427 4.170 0.000 0.000 0.288 162 I C 1.271 177.283 176.117 -0.175 0.000 1.036 162 I CA 0.040 61.146 61.300 -0.324 0.000 1.221 162 I CB 0.280 38.019 38.000 -0.434 0.000 1.385 162 I HN 0.837 nan 8.210 nan 0.000 0.472 163 G N 4.311 113.028 108.800 -0.139 0.000 2.771 163 G HA2 0.164 4.124 3.960 0.000 0.000 0.242 163 G HA3 0.164 4.124 3.960 0.000 0.000 0.242 163 G C 1.094 175.957 174.900 -0.062 0.000 1.233 163 G CA 0.303 45.351 45.100 -0.088 0.000 0.858 163 G HN 0.759 nan 8.290 nan 0.000 0.591 164 A N 0.615 123.409 122.820 -0.044 0.000 1.908 164 A HA -0.120 4.200 4.320 0.000 0.000 0.218 164 A C 2.421 179.981 177.584 -0.040 0.000 1.181 164 A CA 1.710 53.733 52.037 -0.024 0.000 0.627 164 A CB -0.318 18.670 19.000 -0.021 0.000 0.818 164 A HN 0.676 nan 8.150 nan 0.000 0.445 165 R N -0.776 119.686 120.500 -0.062 0.000 2.285 165 R HA -0.053 4.287 4.340 0.000 0.000 0.213 165 R C 1.320 177.545 176.300 -0.126 0.000 1.068 165 R CA 1.474 57.529 56.100 -0.075 0.000 1.004 165 R CB -0.211 30.048 30.300 -0.067 0.000 0.873 165 R HN 0.761 nan 8.270 nan 0.000 0.467 166 T N -5.572 108.872 114.554 -0.182 0.000 3.043 166 T HA 0.101 4.451 4.350 0.000 0.000 0.272 166 T C 1.477 176.083 174.700 -0.155 0.000 0.990 166 T CA -0.187 61.719 62.100 -0.323 0.000 0.897 166 T CB 0.563 68.942 68.868 -0.815 0.000 1.111 166 T HN -0.148 nan 8.240 nan 0.000 0.529 167 T N 2.454 116.995 114.554 -0.023 0.000 2.778 167 T HA -0.107 4.243 4.350 0.000 0.000 0.269 167 T C 1.530 176.252 174.700 0.037 0.000 1.050 167 T CA 1.770 63.945 62.100 0.126 0.000 1.137 167 T CB -0.216 68.732 68.868 0.133 0.000 0.860 167 T HN 0.625 nan 8.240 nan 0.000 0.468 168 E N 0.701 120.893 120.200 -0.014 0.000 2.474 168 E HA 0.094 4.444 4.350 0.000 0.000 0.194 168 E C 0.584 177.175 176.600 -0.015 0.000 1.041 168 E CA -0.216 56.165 56.400 -0.031 0.000 0.874 168 E CB 0.200 29.882 29.700 -0.030 0.000 0.914 168 E HN 0.219 nan 8.360 nan 0.000 0.498 169 S N 0.781 116.487 115.700 0.009 0.000 2.488 169 S HA -0.024 4.446 4.470 0.000 0.000 0.278 169 S C 0.853 175.493 174.600 0.068 0.000 1.259 169 S CA -0.338 57.904 58.200 0.069 0.000 1.061 169 S CB 1.195 64.505 63.200 0.183 0.000 0.910 169 S HN 0.226 nan 8.310 nan 0.000 0.491 170 Q N 4.437 124.243 119.800 0.011 0.000 2.124 170 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 170 Q C 1.774 177.721 176.000 -0.088 0.000 0.977 170 Q CA 2.172 57.943 55.803 -0.054 0.000 0.850 170 Q CB -0.560 28.144 28.738 -0.058 0.000 0.901 170 Q HN 0.736 nan 8.270 nan 0.000 0.429 171 V N -0.025 119.854 119.914 -0.059 0.000 2.287 171 V HA -0.296 3.824 4.120 0.000 0.000 0.248 171 V C 1.905 177.827 176.094 -0.286 0.000 1.053 171 V CA 2.352 64.552 62.300 -0.166 0.000 1.027 171 V CB -0.890 30.822 31.823 -0.185 0.000 0.646 171 V HN 0.465 nan 8.190 nan 0.000 0.447 172 H N 0.031 119.018 119.070 -0.138 0.000 2.421 172 H HA -0.058 4.498 4.556 0.000 0.000 0.298 172 H C 2.505 177.780 175.328 -0.089 0.000 1.087 172 H CA 1.558 57.526 56.048 -0.133 0.000 1.330 172 H CB -0.183 29.547 29.762 -0.054 0.000 1.388 172 H HN 0.340 nan 8.280 nan 0.000 0.526 173 R N 0.560 121.098 120.500 0.063 0.000 2.066 173 R HA -0.101 4.240 4.340 0.000 0.000 0.232 173 R C 2.085 178.320 176.300 -0.109 0.000 1.131 173 R CA 1.469 57.606 56.100 0.061 0.000 0.955 173 R CB -0.071 30.183 30.300 -0.077 0.000 0.851 173 R HN 0.519 nan 8.270 nan 0.000 0.432 174 E N 0.827 120.859 120.200 -0.281 0.000 2.058 174 E HA -0.232 4.118 4.350 0.000 0.000 0.194 174 E C 1.999 178.375 176.600 -0.373 0.000 0.997 174 E CA 1.194 57.416 56.400 -0.296 0.000 0.801 174 E CB -0.238 29.334 29.700 -0.213 0.000 0.746 174 E HN 0.113 nan 8.360 nan 0.000 0.450 175 L N 1.397 122.193 121.223 -0.712 0.000 1.990 175 L HA -0.185 4.155 4.340 0.000 0.000 0.213 175 L C 2.277 178.898 176.870 -0.416 0.000 1.072 175 L CA 2.333 56.586 54.840 -0.978 0.000 0.755 175 L CB -0.858 40.706 42.059 -0.824 0.000 0.889 175 L HN 0.055 nan 8.230 nan 0.000 0.432 176 A N -0.693 121.997 122.820 -0.217 0.000 1.978 176 A HA -0.220 4.100 4.320 0.000 0.000 0.220 176 A C 2.420 179.993 177.584 -0.020 0.000 1.170 176 A CA 1.965 53.935 52.037 -0.112 0.000 0.636 176 A CB -1.220 17.765 19.000 -0.025 0.000 0.810 176 A HN 0.739 nan 8.150 nan 0.000 0.448 177 S N -1.233 114.490 115.700 0.040 0.000 2.595 177 S HA 0.190 4.660 4.470 0.000 0.000 0.235 177 S C 1.394 176.052 174.600 0.098 0.000 0.974 177 S CA 1.115 59.384 58.200 0.115 0.000 0.942 177 S CB -0.271 63.080 63.200 0.250 0.000 0.766 177 S HN 0.703 nan 8.310 nan 0.000 0.536 178 G N 0.241 109.081 108.800 0.067 0.000 3.104 178 G HA2 0.379 4.340 3.960 0.000 0.000 0.237 178 G HA3 0.379 4.340 3.960 0.000 0.000 0.237 178 G C 0.180 175.096 174.900 0.027 0.000 1.035 178 G CA -0.491 44.672 45.100 0.104 0.000 0.844 178 G HN 0.429 nan 8.290 nan 0.000 0.531 179 L N 1.651 122.848 121.223 -0.044 0.000 2.456 179 L HA 0.130 4.470 4.340 0.000 0.000 0.272 179 L C 1.145 177.997 176.870 -0.030 0.000 1.189 179 L CA -0.234 54.557 54.840 -0.081 0.000 0.846 179 L CB 1.385 43.370 42.059 -0.123 0.000 1.111 179 L HN 0.002 nan 8.230 nan 0.000 0.475 180 S N 0.915 116.605 115.700 -0.017 0.000 2.701 180 S HA 0.051 4.521 4.470 0.000 0.000 0.220 180 S C 0.126 174.740 174.600 0.022 0.000 0.954 180 S CA -0.389 57.814 58.200 0.005 0.000 0.936 180 S CB -0.504 62.702 63.200 0.011 0.000 0.777 180 S HN 0.767 nan 8.310 nan 0.000 0.518 181 C N -1.038 118.274 119.300 0.019 0.000 3.154 181 C HA 0.753 5.213 4.460 0.000 0.000 0.312 181 C C -3.263 171.723 174.990 -0.007 0.000 1.349 181 C CA -2.983 56.057 59.018 0.037 0.000 1.518 181 C CB 0.689 28.470 27.740 0.068 0.000 1.934 181 C HN 0.007 nan 8.230 nan 0.000 0.462 182 P HA 0.340 nan 4.420 nan 0.000 0.268 182 P C -0.790 176.317 177.300 -0.321 0.000 1.205 182 P CA 0.171 63.282 63.100 0.018 0.000 0.771 182 P CB 0.533 32.400 31.700 0.277 0.000 0.858 183 V N 2.965 122.669 119.914 -0.350 0.000 2.604 183 V HA 0.725 4.845 4.120 0.000 0.000 0.305 183 V C 0.541 176.191 176.094 -0.739 0.000 1.043 183 V CA -0.488 61.414 62.300 -0.663 0.000 0.888 183 V CB 2.128 33.630 31.823 -0.535 0.000 0.995 183 V HN 0.687 nan 8.190 nan 0.000 0.429 184 G N 2.691 110.911 108.800 -0.966 0.000 2.487 184 G HA2 0.668 4.628 3.960 0.000 0.000 0.314 184 G HA3 0.668 4.628 3.960 0.000 0.000 0.314 184 G C -1.250 173.359 174.900 -0.485 0.000 1.267 184 G CA -0.339 44.329 45.100 -0.721 0.000 0.937 184 G HN 0.390 nan 8.290 nan 0.000 0.481 185 F N 1.888 121.728 119.950 -0.183 0.000 2.405 185 F HA 0.379 4.906 4.527 0.000 0.000 0.355 185 F C 1.080 176.869 175.800 -0.019 0.000 1.121 185 F CA -0.526 57.420 58.000 -0.090 0.000 1.112 185 F CB 1.738 40.696 39.000 -0.069 0.000 1.126 185 F HN 0.109 nan 8.300 nan 0.000 0.481 186 K N 3.581 124.063 120.400 0.137 0.000 2.202 186 K HA 0.147 4.467 4.320 0.000 0.000 0.264 186 K C 0.228 176.887 176.600 0.098 0.000 1.010 186 K CA -0.686 55.665 56.287 0.106 0.000 0.940 186 K CB 0.613 33.141 32.500 0.047 0.000 0.983 186 K HN 0.693 nan 8.250 nan 0.000 0.475 187 N N 0.200 118.946 118.700 0.077 0.000 2.399 187 N HA 0.018 4.758 4.740 0.000 0.000 0.250 187 N C 0.337 175.863 175.510 0.027 0.000 1.272 187 N CA -0.465 52.615 53.050 0.049 0.000 0.928 187 N CB 0.312 38.822 38.487 0.038 0.000 1.158 187 N HN 0.537 nan 8.380 nan 0.000 0.463 188 G N -0.431 108.377 108.800 0.013 0.000 2.690 188 G HA2 0.004 3.964 3.960 0.000 0.000 0.239 188 G HA3 0.004 3.964 3.960 0.000 0.000 0.239 188 G C 0.876 175.778 174.900 0.002 0.000 1.233 188 G CA -0.151 44.950 45.100 0.002 0.000 0.847 188 G HN 0.641 nan 8.290 nan 0.000 0.588 189 T N 0.726 115.280 114.554 -0.000 0.000 2.684 189 T HA -0.191 4.159 4.350 0.000 0.000 0.267 189 T C 2.003 176.707 174.700 0.007 0.000 1.036 189 T CA 2.108 64.211 62.100 0.005 0.000 1.148 189 T CB -0.326 68.544 68.868 0.004 0.000 0.863 189 T HN 0.785 nan 8.240 nan 0.000 0.436 190 D N 0.219 120.620 120.400 0.001 0.000 2.363 190 D HA 0.223 4.863 4.640 0.000 0.000 0.220 190 D C 1.409 177.704 176.300 -0.010 0.000 0.994 190 D CA 0.839 54.839 54.000 -0.001 0.000 0.890 190 D CB -0.513 40.286 40.800 -0.001 0.000 0.906 190 D HN 0.526 nan 8.370 nan 0.000 0.530 191 G N -1.096 107.697 108.800 -0.012 0.000 2.192 191 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 191 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 191 G C 0.373 175.258 174.900 -0.025 0.000 0.999 191 G CA -0.059 45.024 45.100 -0.029 0.000 0.659 191 G HN 0.377 nan 8.290 nan 0.000 0.503 192 T N 1.986 116.533 114.554 -0.013 0.000 2.905 192 T HA 0.268 4.618 4.350 0.000 0.000 0.299 192 T C 1.739 176.437 174.700 -0.004 0.000 1.024 192 T CA 0.469 62.564 62.100 -0.009 0.000 1.151 192 T CB 0.779 69.642 68.868 -0.008 0.000 0.987 192 T HN 0.166 nan 8.240 nan 0.000 0.535 193 I N 2.368 122.937 120.570 -0.002 0.000 3.081 193 I HA 0.080 4.250 4.170 0.000 0.000 0.274 193 I C 2.214 178.330 176.117 -0.001 0.000 1.178 193 I CA 0.572 61.876 61.300 0.007 0.000 1.460 193 I CB -0.699 37.309 38.000 0.014 0.000 1.137 193 I HN 0.483 nan 8.210 nan 0.000 0.443 194 K N 2.041 122.436 120.400 -0.007 0.000 2.044 194 K HA -0.172 4.148 4.320 0.000 0.000 0.210 194 K C 2.124 178.702 176.600 -0.037 0.000 1.049 194 K CA 2.037 58.314 56.287 -0.018 0.000 0.927 194 K CB -0.754 31.736 32.500 -0.016 0.000 0.713 194 K HN 0.279 nan 8.250 nan 0.000 0.443 195 V N -1.439 118.453 119.914 -0.036 0.000 2.278 195 V HA -0.268 3.852 4.120 0.000 0.000 0.251 195 V C 2.160 178.197 176.094 -0.096 0.000 1.062 195 V CA 2.264 64.531 62.300 -0.056 0.000 1.038 195 V CB -1.546 30.255 31.823 -0.035 0.000 0.646 195 V HN 0.283 nan 8.190 nan 0.000 0.447 196 A N 0.374 123.158 122.820 -0.059 0.000 1.969 196 A HA 0.044 4.364 4.320 0.000 0.000 0.218 196 A C 2.208 179.711 177.584 -0.136 0.000 1.169 196 A CA 1.863 53.856 52.037 -0.073 0.000 0.635 196 A CB -0.613 18.413 19.000 0.044 0.000 0.810 196 A HN 0.609 nan 8.150 nan 0.000 0.445 197 I N -0.147 120.376 120.570 -0.079 0.000 2.202 197 I HA -0.203 3.967 4.170 0.000 0.000 0.242 197 I C 1.820 177.865 176.117 -0.119 0.000 1.091 197 I CA 1.335 62.595 61.300 -0.067 0.000 1.368 197 I CB -0.480 37.506 38.000 -0.024 0.000 1.058 197 I HN 0.247 nan 8.210 nan 0.000 0.410 198 D N 1.381 121.706 120.400 -0.125 0.000 2.123 198 D HA -0.183 4.457 4.640 0.000 0.000 0.196 198 D C 2.263 178.423 176.300 -0.234 0.000 0.992 198 D CA 1.658 55.578 54.000 -0.133 0.000 0.833 198 D CB -0.236 40.501 40.800 -0.105 0.000 0.954 198 D HN 0.351 nan 8.370 nan 0.000 0.455 199 A N 1.290 123.871 122.820 -0.398 0.000 1.892 199 A HA -0.200 4.120 4.320 0.000 0.000 0.218 199 A C 2.421 179.521 177.584 -0.807 0.000 1.188 199 A CA 1.247 52.813 52.037 -0.785 0.000 0.631 199 A CB -0.902 17.255 19.000 -1.406 0.000 0.822 199 A HN 0.228 nan 8.150 nan 0.000 0.447 200 I N -0.020 120.193 120.570 -0.596 0.000 2.264 200 I HA -0.291 3.879 4.170 0.000 0.000 0.248 200 I C 2.183 178.251 176.117 -0.083 0.000 1.111 200 I CA 1.294 62.462 61.300 -0.220 0.000 1.382 200 I CB -0.546 37.427 38.000 -0.044 0.000 1.060 200 I HN 0.367 nan 8.210 nan 0.000 0.418 201 N N 1.107 119.752 118.700 -0.093 0.000 2.135 201 N HA -0.078 4.662 4.740 0.000 0.000 0.186 201 N C 2.000 177.512 175.510 0.003 0.000 1.027 201 N CA 1.566 54.600 53.050 -0.027 0.000 0.849 201 N CB -0.317 38.154 38.487 -0.026 0.000 1.002 201 N HN 0.324 nan 8.380 nan 0.000 0.425 202 A N 1.402 124.207 122.820 -0.025 0.000 1.865 202 A HA -0.049 4.271 4.320 0.000 0.000 0.217 202 A C 2.299 179.984 177.584 0.169 0.000 1.191 202 A CA 2.126 54.208 52.037 0.076 0.000 0.623 202 A CB -0.986 17.992 19.000 -0.036 0.000 0.826 202 A HN 0.320 nan 8.150 nan 0.000 0.444 203 A N -0.752 122.110 122.820 0.070 0.000 2.186 203 A HA 0.129 4.450 4.320 0.000 0.000 0.219 203 A C 2.162 179.839 177.584 0.154 0.000 1.159 203 A CA 1.738 53.876 52.037 0.168 0.000 0.680 203 A CB -1.075 18.097 19.000 0.286 0.000 0.787 203 A HN 0.762 nan 8.150 nan 0.000 0.467 204 G N -0.909 107.956 108.800 0.109 0.000 2.511 204 G HA2 0.344 4.304 3.960 0.000 0.000 0.217 204 G HA3 0.344 4.304 3.960 0.000 0.000 0.217 204 G C 0.743 175.674 174.900 0.051 0.000 1.133 204 G CA 0.738 45.885 45.100 0.078 0.000 0.792 204 G HN 0.802 nan 8.290 nan 0.000 0.539 205 A N 0.154 123.001 122.820 0.045 0.000 2.264 205 A HA 0.727 5.047 4.320 0.000 0.000 0.304 205 A C -2.639 174.820 177.584 -0.209 0.000 1.100 205 A CA -1.331 50.646 52.037 -0.100 0.000 0.839 205 A CB 0.880 19.770 19.000 -0.184 0.000 1.121 205 A HN 0.091 nan 8.150 nan 0.000 0.496 206 P HA 0.404 nan 4.420 nan 0.000 0.280 206 P C -0.725 176.329 177.300 -0.411 0.000 1.244 206 P CA 0.334 63.315 63.100 -0.199 0.000 0.784 206 P CB 0.707 32.335 31.700 -0.120 0.000 0.913 207 H N 0.278 119.387 119.070 0.065 0.000 2.960 207 H HA 0.440 4.997 4.556 0.000 0.000 0.338 207 H C -0.909 174.483 175.328 0.106 0.000 1.261 207 H CA -0.423 55.676 56.048 0.084 0.000 1.136 207 H CB 1.468 31.292 29.762 0.103 0.000 1.875 207 H HN 0.318 nan 8.280 nan 0.000 0.550 208 C N 2.422 121.881 119.300 0.266 0.000 2.408 208 C HA 0.615 5.075 4.460 0.000 0.000 0.321 208 C C -0.710 174.409 174.990 0.215 0.000 1.245 208 C CA -0.719 58.382 59.018 0.138 0.000 1.523 208 C CB -0.999 26.779 27.740 0.063 0.000 2.178 208 C HN 0.612 nan 8.230 nan 0.000 0.488 209 F N 1.494 121.440 119.950 -0.006 0.000 2.641 209 F HA 0.789 5.316 4.527 0.000 0.000 0.308 209 F C -1.477 174.299 175.800 -0.039 0.000 1.105 209 F CA -1.335 56.644 58.000 -0.034 0.000 0.964 209 F CB 0.547 39.511 39.000 -0.060 0.000 1.294 209 F HN 0.313 nan 8.300 nan 0.000 0.442 210 L N 2.802 124.039 121.223 0.022 0.000 2.375 210 L HA 0.731 5.071 4.340 0.000 0.000 0.271 210 L C 0.388 177.259 176.870 0.001 0.000 1.107 210 L CA -0.312 54.488 54.840 -0.066 0.000 0.806 210 L CB 1.299 43.352 42.059 -0.011 0.000 1.146 210 L HN 1.012 nan 8.230 nan 0.000 0.447 211 S N 1.162 116.820 115.700 -0.071 0.000 3.636 211 S HA 0.626 5.096 4.470 0.000 0.000 0.304 211 S C -1.539 173.047 174.600 -0.023 0.000 1.165 211 S CA 0.103 58.303 58.200 0.001 0.000 1.244 211 S CB 1.088 64.308 63.200 0.033 0.000 1.621 211 S HN 0.556 nan 8.310 nan 0.000 0.537 212 V N 1.411 121.311 119.914 -0.025 0.000 2.925 212 V HA 0.850 4.970 4.120 0.000 0.000 0.311 212 V C 0.232 176.293 176.094 -0.056 0.000 1.104 212 V CA 0.047 62.334 62.300 -0.023 0.000 0.954 212 V CB 0.742 32.567 31.823 0.003 0.000 1.022 212 V HN 1.213 nan 8.190 nan 0.000 0.427 213 T N 0.684 115.214 114.554 -0.040 0.000 2.640 213 T HA 0.232 4.582 4.350 0.000 0.000 0.316 213 T C 0.847 175.521 174.700 -0.043 0.000 1.036 213 T CA 0.546 62.622 62.100 -0.040 0.000 1.009 213 T CB 0.330 69.195 68.868 -0.004 0.000 1.017 213 T HN 0.800 nan 8.240 nan 0.000 0.530 214 K N -0.476 119.941 120.400 0.029 0.000 2.283 214 K HA 0.135 4.455 4.320 0.000 0.000 0.202 214 K C 1.595 178.269 176.600 0.123 0.000 1.048 214 K CA 0.987 57.309 56.287 0.058 0.000 0.948 214 K CB -0.203 32.408 32.500 0.185 0.000 0.742 214 K HN 0.724 nan 8.250 nan 0.000 0.458 215 W N -0.240 120.890 121.300 -0.283 0.000 3.180 215 W HA 0.071 4.731 4.660 0.000 0.000 0.254 215 W C 0.641 176.782 176.519 -0.631 0.000 1.318 215 W CA 0.548 57.653 57.345 -0.400 0.000 1.608 215 W CB 0.399 29.630 29.460 -0.383 0.000 1.124 215 W HN 0.364 nan 8.180 nan 0.000 0.694 216 G N 0.238 108.861 108.800 -0.294 0.000 2.175 216 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 216 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 216 G C -0.274 174.542 174.900 -0.139 0.000 0.982 216 G CA -0.170 44.796 45.100 -0.223 0.000 0.641 216 G HN 0.497 nan 8.290 nan 0.000 0.527 217 H N 0.789 119.908 119.070 0.082 0.000 2.489 217 H HA 0.574 5.130 4.556 0.000 0.000 0.322 217 H C 0.896 176.233 175.328 0.015 0.000 1.091 217 H CA -0.063 56.015 56.048 0.050 0.000 1.291 217 H CB 1.457 31.253 29.762 0.057 0.000 1.436 217 H HN 0.324 nan 8.280 nan 0.000 0.480 218 S N 2.854 118.632 115.700 0.131 0.000 2.626 218 S HA 0.232 4.702 4.470 0.000 0.000 0.303 218 S C 0.093 174.708 174.600 0.026 0.000 1.256 218 S CA -0.105 58.126 58.200 0.052 0.000 1.069 218 S CB -0.258 62.962 63.200 0.034 0.000 0.807 218 S HN 0.757 nan 8.310 nan 0.000 0.500 219 A N 4.424 127.232 122.820 -0.021 0.000 2.569 219 A HA 0.758 5.078 4.320 0.000 0.000 0.290 219 A C -0.806 176.705 177.584 -0.120 0.000 1.136 219 A CA -0.917 51.083 52.037 -0.061 0.000 0.710 219 A CB 1.286 20.245 19.000 -0.069 0.000 1.303 219 A HN 1.092 nan 8.150 nan 0.000 0.413 220 I N 1.430 121.918 120.570 -0.136 0.000 2.354 220 I HA 0.582 4.752 4.170 0.000 0.000 0.292 220 I C -1.291 174.672 176.117 -0.258 0.000 0.989 220 I CA -0.781 60.409 61.300 -0.184 0.000 1.188 220 I CB 1.287 39.216 38.000 -0.118 0.000 1.342 220 I HN 0.353 nan 8.210 nan 0.000 0.457 221 V N 7.432 127.073 119.914 -0.454 0.000 2.394 221 V HA 0.393 4.513 4.120 0.000 0.000 0.282 221 V C -0.121 175.774 176.094 -0.331 0.000 1.031 221 V CA -0.758 61.235 62.300 -0.512 0.000 0.881 221 V CB 1.371 32.580 31.823 -1.023 0.000 0.982 221 V HN 0.656 nan 8.190 nan 0.000 0.451 222 N N 3.199 121.800 118.700 -0.165 0.000 2.501 222 N HA 0.322 5.062 4.740 0.000 0.000 0.245 222 N C 0.196 175.699 175.510 -0.011 0.000 0.974 222 N CA -0.212 52.803 53.050 -0.058 0.000 0.941 222 N CB 2.064 40.520 38.487 -0.051 0.000 1.122 222 N HN 0.857 nan 8.380 nan 0.000 0.507 223 T N -1.599 112.997 114.554 0.071 0.000 2.816 223 T HA 0.193 4.543 4.350 0.000 0.000 0.282 223 T C 1.469 176.197 174.700 0.046 0.000 0.993 223 T CA -0.502 61.656 62.100 0.097 0.000 0.994 223 T CB 1.140 70.126 68.868 0.197 0.000 1.025 223 T HN 0.350 nan 8.240 nan 0.000 0.529 224 S N -0.403 115.320 115.700 0.039 0.000 2.475 224 S HA 0.528 4.998 4.470 0.000 0.000 0.224 224 S C 1.136 175.745 174.600 0.015 0.000 1.042 224 S CA 0.197 58.406 58.200 0.014 0.000 0.935 224 S CB -0.662 62.544 63.200 0.009 0.000 0.801 224 S HN 2.061 nan 8.310 nan 0.000 0.509 225 G N 1.027 109.852 108.800 0.041 0.000 2.627 225 G HA2 0.114 4.074 3.960 0.000 0.000 0.680 225 G HA3 0.114 4.074 3.960 0.000 0.000 0.680 225 G C -1.673 173.260 174.900 0.056 0.000 1.341 225 G CA -0.731 44.399 45.100 0.050 0.000 0.835 225 G HN 0.374 nan 8.290 nan 0.000 0.643 226 N N 0.503 119.248 118.700 0.076 0.000 2.479 226 N HA 0.538 5.278 4.740 0.000 0.000 0.261 226 N C 1.193 176.757 175.510 0.090 0.000 0.979 226 N CA 0.301 53.394 53.050 0.071 0.000 0.930 226 N CB 1.521 40.049 38.487 0.067 0.000 1.172 226 N HN 0.983 nan 8.380 nan 0.000 0.499 227 G N 1.352 110.204 108.800 0.086 0.000 2.880 227 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 227 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 227 G C 0.108 175.098 174.900 0.151 0.000 1.157 227 G CA 0.054 45.220 45.100 0.111 0.000 0.779 227 G HN 0.513 nan 8.290 nan 0.000 0.539 228 D N 0.612 121.103 120.400 0.152 0.000 3.072 228 D HA 0.268 4.908 4.640 0.000 0.000 0.250 228 D C -0.136 176.274 176.300 0.184 0.000 1.304 228 D CA -0.182 53.939 54.000 0.202 0.000 0.861 228 D CB 0.027 40.954 40.800 0.211 0.000 1.062 228 D HN 0.026 nan 8.370 nan 0.000 0.481 229 C N 0.741 120.152 119.300 0.184 0.000 2.411 229 C HA 0.721 5.181 4.460 0.000 0.000 0.330 229 C C 0.163 175.304 174.990 0.253 0.000 1.224 229 C CA -0.722 58.399 59.018 0.172 0.000 1.770 229 C CB 0.433 28.340 27.740 0.280 0.000 2.297 229 C HN 0.603 nan 8.230 nan 0.000 0.507 230 H N -0.258 118.959 119.070 0.244 0.000 2.990 230 H HA 0.741 5.297 4.556 0.000 0.000 0.343 230 H C -1.026 174.456 175.328 0.257 0.000 1.270 230 H CA -0.965 55.217 56.048 0.224 0.000 1.118 230 H CB 0.628 30.516 29.762 0.209 0.000 1.861 230 H HN 0.652 nan 8.280 nan 0.000 0.544 231 I N 0.786 121.606 120.570 0.417 0.000 2.834 231 I HA 0.449 4.619 4.170 0.000 0.000 0.305 231 I C -0.818 175.548 176.117 0.414 0.000 1.008 231 I CA -1.043 60.450 61.300 0.321 0.000 1.273 231 I CB 0.542 38.669 38.000 0.213 0.000 1.432 231 I HN 0.601 nan 8.210 nan 0.000 0.557 232 I N 6.830 127.568 120.570 0.281 0.000 2.497 232 I HA 0.247 4.417 4.170 0.000 0.000 0.284 232 I C -1.042 175.183 176.117 0.180 0.000 1.060 232 I CA -0.487 60.972 61.300 0.266 0.000 1.071 232 I CB 1.680 39.839 38.000 0.265 0.000 1.216 232 I HN 0.378 nan 8.210 nan 0.000 0.442 233 L N 6.998 128.322 121.223 0.167 0.000 2.283 233 L HA 0.346 4.686 4.340 0.000 0.000 0.287 233 L C 0.714 177.673 176.870 0.147 0.000 1.073 233 L CA -0.362 54.559 54.840 0.135 0.000 0.822 233 L CB 0.321 42.462 42.059 0.136 0.000 1.186 233 L HN 0.663 nan 8.230 nan 0.000 0.436 234 R N 1.435 122.005 120.500 0.117 0.000 2.596 234 R HA 0.485 4.825 4.340 0.000 0.000 0.369 234 R C 0.379 176.751 176.300 0.121 0.000 1.042 234 R CA -0.161 56.019 56.100 0.133 0.000 1.120 234 R CB 0.163 30.512 30.300 0.082 0.000 1.353 234 R HN 0.594 nan 8.270 nan 0.000 0.564 235 G N -0.997 107.853 108.800 0.083 0.000 2.829 235 G HA2 0.097 4.057 3.960 0.000 0.000 0.628 235 G HA3 0.097 4.057 3.960 0.000 0.000 0.628 235 G C 0.064 174.973 174.900 0.015 0.000 1.412 235 G CA -0.520 44.603 45.100 0.039 0.000 0.864 235 G HN 0.614 nan 8.290 nan 0.000 0.544 236 G N -0.937 107.855 108.800 -0.012 0.000 3.244 236 G HA2 0.547 4.507 3.960 0.000 0.000 0.197 236 G HA3 0.547 4.507 3.960 0.000 0.000 0.197 236 G C 0.980 175.884 174.900 0.006 0.000 1.531 236 G CA 0.591 45.687 45.100 -0.008 0.000 0.747 236 G HN 0.776 nan 8.290 nan 0.000 0.763 237 K N 0.446 120.845 120.400 -0.002 0.000 2.365 237 K HA 0.190 4.510 4.320 0.000 0.000 0.197 237 K C -0.213 176.394 176.600 0.011 0.000 1.042 237 K CA 0.789 57.081 56.287 0.009 0.000 0.987 237 K CB 0.251 32.755 32.500 0.006 0.000 0.779 237 K HN 0.204 nan 8.250 nan 0.000 0.484 238 E N 0.203 120.402 120.200 -0.001 0.000 2.343 238 E HA 0.277 4.628 4.350 0.000 0.000 0.278 238 E C -2.793 173.793 176.600 -0.024 0.000 0.910 238 E CA -2.451 53.951 56.400 0.003 0.000 0.757 238 E CB 1.703 31.408 29.700 0.009 0.000 1.218 238 E HN -0.218 nan 8.360 nan 0.000 0.435 239 P HA -0.040 nan 4.420 nan 0.000 0.268 239 P C 0.223 177.428 177.300 -0.158 0.000 1.189 239 P CA 0.632 63.738 63.100 0.009 0.000 0.771 239 P CB 0.574 32.318 31.700 0.073 0.000 0.822 240 N N -0.124 118.522 118.700 -0.090 0.000 2.294 240 N HA -0.022 4.718 4.740 0.000 0.000 0.186 240 N C 1.361 176.912 175.510 0.069 0.000 1.107 240 N CA 0.059 52.993 53.050 -0.195 0.000 0.884 240 N CB -0.025 38.416 38.487 -0.075 0.000 1.030 240 N HN 0.564 nan 8.380 nan 0.000 0.482 241 Y N 1.847 122.221 120.300 0.123 0.000 2.403 241 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 241 Y C 1.315 177.282 175.900 0.113 0.000 1.143 241 Y CA -0.205 57.962 58.100 0.112 0.000 1.257 241 Y CB -0.929 37.558 38.460 0.046 0.000 0.984 241 Y HN -0.175 nan 8.280 nan 0.000 0.550 242 S N 0.969 116.530 115.700 -0.232 0.000 2.558 242 S HA 0.203 4.673 4.470 0.000 0.000 0.287 242 S C 1.540 176.119 174.600 -0.035 0.000 1.321 242 S CA -0.252 57.856 58.200 -0.154 0.000 1.048 242 S CB 1.244 64.256 63.200 -0.313 0.000 0.844 242 S HN 0.684 nan 8.310 nan 0.000 0.512 243 A N 2.551 125.354 122.820 -0.028 0.000 2.019 243 A HA -0.098 4.222 4.320 0.000 0.000 0.219 243 A C 2.064 179.618 177.584 -0.051 0.000 1.164 243 A CA 1.917 53.948 52.037 -0.010 0.000 0.644 243 A CB -0.864 18.131 19.000 -0.009 0.000 0.805 243 A HN 0.964 nan 8.150 nan 0.000 0.449 244 K N 0.081 120.393 120.400 -0.146 0.000 2.032 244 K HA -0.206 4.114 4.320 0.000 0.000 0.209 244 K C 1.834 178.337 176.600 -0.161 0.000 1.048 244 K CA 2.190 58.355 56.287 -0.203 0.000 0.927 244 K CB -0.621 31.668 32.500 -0.352 0.000 0.712 244 K HN 0.612 nan 8.250 nan 0.000 0.441 245 H N -0.184 118.864 119.070 -0.036 0.000 2.276 245 H HA -0.035 4.521 4.556 0.000 0.000 0.301 245 H C 2.235 177.567 175.328 0.006 0.000 1.073 245 H CA 1.716 57.752 56.048 -0.020 0.000 1.311 245 H CB -0.677 29.065 29.762 -0.034 0.000 1.379 245 H HN 0.021 nan 8.280 nan 0.000 0.494 246 V N 1.551 121.556 119.914 0.150 0.000 2.439 246 V HA -0.326 3.794 4.120 0.000 0.000 0.253 246 V C 2.752 178.888 176.094 0.070 0.000 1.074 246 V CA 1.667 64.030 62.300 0.104 0.000 1.076 246 V CB -1.089 30.789 31.823 0.092 0.000 0.664 246 V HN 0.507 nan 8.190 nan 0.000 0.461 247 A N -0.400 122.448 122.820 0.046 0.000 1.858 247 A HA -0.254 4.066 4.320 0.000 0.000 0.216 247 A C 2.149 179.755 177.584 0.036 0.000 1.190 247 A CA 1.943 53.996 52.037 0.028 0.000 0.617 247 A CB -0.502 18.500 19.000 0.003 0.000 0.827 247 A HN 0.633 nan 8.150 nan 0.000 0.443 248 E N -0.329 119.899 120.200 0.047 0.000 2.038 248 E HA -0.155 4.195 4.350 0.000 0.000 0.195 248 E C 2.028 178.660 176.600 0.053 0.000 1.000 248 E CA 1.460 57.891 56.400 0.051 0.000 0.803 248 E CB -0.447 29.298 29.700 0.075 0.000 0.750 248 E HN 0.359 nan 8.360 nan 0.000 0.448 249 V N 1.756 121.711 119.914 0.069 0.000 2.252 249 V HA -0.327 3.794 4.120 0.000 0.000 0.249 249 V C 2.164 178.292 176.094 0.056 0.000 1.056 249 V CA 2.085 64.423 62.300 0.064 0.000 1.022 249 V CB -0.519 31.351 31.823 0.079 0.000 0.641 249 V HN 0.227 nan 8.190 nan 0.000 0.445 250 K N -0.424 120.009 120.400 0.055 0.000 2.113 250 K HA -0.272 4.048 4.320 0.000 0.000 0.208 250 K C 2.234 178.857 176.600 0.038 0.000 1.047 250 K CA 1.933 58.248 56.287 0.047 0.000 0.928 250 K CB -0.187 32.337 32.500 0.041 0.000 0.716 250 K HN 0.593 nan 8.250 nan 0.000 0.446 251 E N 0.013 120.233 120.200 0.034 0.000 2.072 251 E HA -0.113 4.237 4.350 0.000 0.000 0.190 251 E C 2.174 178.790 176.600 0.026 0.000 0.982 251 E CA 0.938 57.353 56.400 0.026 0.000 0.803 251 E CB -0.075 29.638 29.700 0.023 0.000 0.755 251 E HN 0.381 nan 8.360 nan 0.000 0.453 252 G N 1.591 110.408 108.800 0.029 0.000 2.440 252 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 252 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 252 G C 1.592 176.507 174.900 0.025 0.000 1.154 252 G CA 0.827 45.942 45.100 0.025 0.000 0.767 252 G HN 0.185 nan 8.290 nan 0.000 0.552 253 L N 0.446 121.689 121.223 0.033 0.000 1.989 253 L HA -0.117 4.223 4.340 0.000 0.000 0.211 253 L C 2.789 179.678 176.870 0.031 0.000 1.071 253 L CA 1.213 56.075 54.840 0.036 0.000 0.749 253 L CB -0.498 41.591 42.059 0.051 0.000 0.890 253 L HN 0.172 nan 8.230 nan 0.000 0.431 254 N N 0.216 118.934 118.700 0.029 0.000 2.166 254 N HA -0.207 4.533 4.740 0.000 0.000 0.186 254 N C 1.789 177.311 175.510 0.019 0.000 1.019 254 N CA 1.121 54.185 53.050 0.024 0.000 0.856 254 N CB -0.166 38.335 38.487 0.022 0.000 0.993 254 N HN 0.327 nan 8.380 nan 0.000 0.426 255 K N 0.970 121.381 120.400 0.018 0.000 2.147 255 K HA -0.007 4.314 4.320 0.000 0.000 0.205 255 K C 1.451 178.058 176.600 0.012 0.000 1.049 255 K CA 1.135 57.430 56.287 0.014 0.000 0.936 255 K CB 0.037 32.545 32.500 0.013 0.000 0.722 255 K HN 0.092 nan 8.250 nan 0.000 0.446 256 A N -0.249 122.578 122.820 0.013 0.000 2.275 256 A HA 0.256 4.576 4.320 0.000 0.000 0.212 256 A C 1.127 178.718 177.584 0.013 0.000 1.201 256 A CA 0.585 52.627 52.037 0.009 0.000 0.843 256 A CB -0.099 18.904 19.000 0.006 0.000 0.873 256 A HN 0.482 nan 8.150 nan 0.000 0.492 257 G N -1.070 107.740 108.800 0.017 0.000 2.136 257 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 257 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 257 G C -0.095 174.821 174.900 0.026 0.000 0.989 257 G CA 0.449 45.560 45.100 0.020 0.000 0.682 257 G HN 0.480 nan 8.290 nan 0.000 0.522 258 L N -0.180 121.062 121.223 0.031 0.000 2.342 258 L HA 0.528 4.868 4.340 0.000 0.000 0.271 258 L C -2.111 174.788 176.870 0.048 0.000 1.008 258 L CA -2.641 52.224 54.840 0.043 0.000 0.818 258 L CB 1.938 44.025 42.059 0.046 0.000 1.296 258 L HN -0.205 nan 8.230 nan 0.000 0.427 259 P HA -0.059 nan 4.420 nan 0.000 0.261 259 P C -0.711 176.624 177.300 0.057 0.000 1.173 259 P CA 0.062 63.194 63.100 0.053 0.000 0.760 259 P CB 0.549 32.286 31.700 0.060 0.000 0.783 260 A N 4.737 127.584 122.820 0.046 0.000 2.805 260 A HA 0.281 4.601 4.320 0.000 0.000 0.301 260 A C 0.157 177.769 177.584 0.047 0.000 1.557 260 A CA 0.045 52.110 52.037 0.048 0.000 1.254 260 A CB -0.742 18.281 19.000 0.038 0.000 1.114 260 A HN 0.560 nan 8.150 nan 0.000 0.553 261 Q N 0.664 120.500 119.800 0.061 0.000 2.416 261 Q HA 0.773 5.113 4.340 0.000 0.000 0.281 261 Q C -0.765 175.277 176.000 0.070 0.000 1.067 261 Q CA -1.001 54.830 55.803 0.048 0.000 0.809 261 Q CB 2.126 30.884 28.738 0.035 0.000 1.418 261 Q HN 0.759 nan 8.270 nan 0.000 0.411 265 D N 5.736 126.256 120.400 0.200 0.000 2.347 265 D HA 0.321 4.961 4.640 0.000 0.000 0.235 265 D C 0.598 177.097 176.300 0.333 0.000 1.149 265 D CA -0.098 54.004 54.000 0.170 0.000 0.850 265 D CB 0.693 41.601 40.800 0.180 0.000 1.061 265 D HN 0.225 nan 8.370 nan 0.000 0.487 266 F N 1.486 121.440 119.950 0.005 0.000 2.365 266 F HA 0.011 4.538 4.527 0.000 0.000 0.300 266 F C 1.782 177.562 175.800 -0.034 0.000 1.090 266 F CA 0.066 58.031 58.000 -0.058 0.000 1.408 266 F CB -0.901 38.042 39.000 -0.096 0.000 1.060 266 F HN 0.238 nan 8.300 nan 0.000 0.534 267 S N -2.177 113.639 115.700 0.194 0.000 2.623 267 S HA 0.431 4.901 4.470 0.000 0.000 0.278 267 S C 0.006 174.662 174.600 0.093 0.000 1.148 267 S CA 0.010 58.231 58.200 0.035 0.000 1.028 267 S CB 0.328 63.420 63.200 -0.180 0.000 1.145 267 S HN 0.470 nan 8.310 nan 0.000 0.523 268 H N -0.494 118.618 119.070 0.070 0.000 1.452 268 H HA -0.279 4.277 4.556 0.000 0.000 0.090 268 H C 1.451 176.822 175.328 0.071 0.000 0.692 268 H CA 1.301 57.389 56.048 0.066 0.000 1.901 268 H CB -1.675 28.123 29.762 0.061 0.000 2.257 268 H HN 0.654 nan 8.280 nan 0.000 0.961 269 A N 0.122 123.081 122.820 0.232 0.000 2.019 269 A HA -0.174 4.146 4.320 0.000 0.000 0.219 269 A C 1.975 179.647 177.584 0.146 0.000 1.164 269 A CA 1.985 54.109 52.037 0.145 0.000 0.644 269 A CB -0.374 18.693 19.000 0.112 0.000 0.805 269 A HN 0.578 nan 8.150 nan 0.000 0.449 270 N N -0.551 118.260 118.700 0.186 0.000 2.409 270 N HA -0.045 4.695 4.740 0.000 0.000 0.179 270 N C 1.522 177.135 175.510 0.171 0.000 1.032 270 N CA 1.259 54.455 53.050 0.244 0.000 0.898 270 N CB 0.008 38.671 38.487 0.293 0.000 0.971 270 N HN 0.429 nan 8.380 nan 0.000 0.441 271 S N -0.433 115.328 115.700 0.103 0.000 2.540 271 S HA 0.115 4.585 4.470 0.000 0.000 0.218 271 S C 0.291 174.913 174.600 0.036 0.000 0.977 271 S CA -0.145 58.077 58.200 0.036 0.000 0.918 271 S CB -0.130 63.080 63.200 0.017 0.000 0.806 271 S HN 0.158 nan 8.310 nan 0.000 0.496 272 S N 1.681 117.420 115.700 0.065 0.000 3.587 272 S HA -0.172 4.298 4.470 0.000 0.000 0.337 272 S C 0.301 174.923 174.600 0.037 0.000 1.119 272 S CA 1.089 59.320 58.200 0.051 0.000 0.976 272 S CB -1.796 61.428 63.200 0.039 0.000 0.922 272 S HN 0.832 nan 8.310 nan 0.000 0.503 273 K N -1.463 118.961 120.400 0.040 0.000 3.088 273 K HA -0.243 4.077 4.320 0.000 0.000 0.273 273 K C -0.361 176.262 176.600 0.039 0.000 1.111 273 K CA 1.267 57.576 56.287 0.035 0.000 0.803 273 K CB -1.303 31.224 32.500 0.046 0.000 1.226 273 K HN 0.718 nan 8.250 nan 0.000 0.485 274 Q N 0.226 120.035 119.800 0.014 0.000 2.523 274 Q HA 0.174 4.514 4.340 0.000 0.000 0.251 274 Q C 0.804 176.761 176.000 -0.072 0.000 1.033 274 Q CA -0.506 55.278 55.803 -0.032 0.000 0.746 274 Q CB 0.353 29.040 28.738 -0.085 0.000 1.189 274 Q HN 0.347 nan 8.270 nan 0.000 0.508 275 F N 2.001 121.930 119.950 -0.035 0.000 2.214 275 F HA -0.331 4.196 4.527 0.000 0.000 0.302 275 F C 1.139 176.922 175.800 -0.028 0.000 1.063 275 F CA 1.436 59.414 58.000 -0.037 0.000 1.319 275 F CB -0.192 38.790 39.000 -0.031 0.000 1.046 275 F HN 0.215 nan 8.300 nan 0.000 0.505 276 K N 1.371 121.249 120.400 -0.869 0.000 2.057 276 K HA -0.073 4.247 4.320 0.000 0.000 0.206 276 K C 1.640 178.082 176.600 -0.262 0.000 1.050 276 K CA 1.607 57.531 56.287 -0.604 0.000 0.935 276 K CB -0.683 31.435 32.500 -0.636 0.000 0.715 276 K HN 0.278 nan 8.250 nan 0.000 0.439 277 K N 1.239 121.509 120.400 -0.217 0.000 2.520 277 K HA -0.081 4.239 4.320 0.000 0.000 0.197 277 K C 0.643 177.154 176.600 -0.148 0.000 1.043 277 K CA 0.663 56.860 56.287 -0.150 0.000 0.944 277 K CB -0.137 32.299 32.500 -0.106 0.000 0.770 277 K HN 0.374 nan 8.250 nan 0.000 0.480 281 V N 1.656 121.207 119.914 -0.605 0.000 2.392 281 V HA -0.249 3.871 4.120 0.000 0.000 0.249 281 V C 2.669 178.108 176.094 -1.092 0.000 1.059 281 V CA 2.067 63.709 62.300 -1.097 0.000 1.051 281 V CB -0.570 30.537 31.823 -1.193 0.000 0.658 281 V HN 0.450 nan 8.190 nan 0.000 0.455 282 C N 0.299 119.014 119.300 -0.976 0.000 2.425 282 C HA -0.097 4.364 4.460 0.000 0.000 0.277 282 C C 3.068 177.849 174.990 -0.348 0.000 1.280 282 C CA 0.777 59.368 59.018 -0.711 0.000 1.744 282 C CB -1.235 26.378 27.740 -0.212 0.000 1.989 282 C HN 0.595 nan 8.230 nan 0.000 0.491 283 A N 0.044 122.695 122.820 -0.281 0.000 1.845 283 A HA -0.231 4.089 4.320 0.000 0.000 0.215 283 A C 2.144 179.650 177.584 -0.130 0.000 1.195 283 A CA 2.209 54.151 52.037 -0.159 0.000 0.616 283 A CB -1.088 17.835 19.000 -0.128 0.000 0.832 283 A HN 0.692 nan 8.150 nan 0.000 0.443 284 D N -0.223 120.090 120.400 -0.146 0.000 2.123 284 D HA -0.119 4.521 4.640 0.000 0.000 0.196 284 D C 1.998 178.282 176.300 -0.026 0.000 0.992 284 D CA 1.752 55.734 54.000 -0.031 0.000 0.833 284 D CB -0.097 40.782 40.800 0.130 0.000 0.954 284 D HN 0.185 nan 8.370 nan 0.000 0.455 285 V N 0.478 120.320 119.914 -0.121 0.000 2.323 285 V HA -0.237 3.883 4.120 0.000 0.000 0.244 285 V C 2.989 179.088 176.094 0.007 0.000 1.041 285 V CA 1.383 63.664 62.300 -0.032 0.000 1.025 285 V CB -0.643 31.147 31.823 -0.055 0.000 0.656 285 V HN 0.352 nan 8.190 nan 0.000 0.451 286 C N -0.545 118.743 119.300 -0.020 0.000 2.403 286 C HA -0.227 4.233 4.460 0.000 0.000 0.277 286 C C 2.857 177.848 174.990 0.001 0.000 1.248 286 C CA 1.410 60.431 59.018 0.006 0.000 1.762 286 C CB -0.957 26.776 27.740 -0.011 0.000 2.014 286 C HN 0.598 nan 8.230 nan 0.000 0.486 287 Q N 0.549 120.344 119.800 -0.009 0.000 2.030 287 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 287 Q C 2.355 178.360 176.000 0.008 0.000 0.986 287 Q CA 1.833 57.634 55.803 -0.003 0.000 0.843 287 Q CB -0.234 28.500 28.738 -0.005 0.000 0.904 287 Q HN 0.675 nan 8.270 nan 0.000 0.420 288 Q N -0.411 119.401 119.800 0.019 0.000 2.084 288 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 288 Q C 2.162 178.176 176.000 0.023 0.000 0.978 288 Q CA 1.506 57.325 55.803 0.026 0.000 0.844 288 Q CB -0.181 28.583 28.738 0.044 0.000 0.898 288 Q HN 0.481 nan 8.270 nan 0.000 0.426 289 I N 0.801 121.387 120.570 0.027 0.000 2.142 289 I HA -0.248 3.922 4.170 0.000 0.000 0.240 289 I C 2.542 178.666 176.117 0.012 0.000 1.078 289 I CA 1.044 62.358 61.300 0.023 0.000 1.343 289 I CB -0.609 37.408 38.000 0.029 0.000 1.046 289 I HN 0.119 nan 8.210 nan 0.000 0.405 290 A N 1.104 123.929 122.820 0.009 0.000 1.940 290 A HA -0.122 4.198 4.320 0.000 0.000 0.219 290 A C 2.228 179.813 177.584 0.003 0.000 1.176 290 A CA 1.819 53.858 52.037 0.003 0.000 0.631 290 A CB -1.399 17.601 19.000 -0.000 0.000 0.814 290 A HN 0.508 nan 8.150 nan 0.000 0.446 291 G N -1.980 106.822 108.800 0.004 0.000 3.094 291 G HA2 0.361 4.321 3.960 0.000 0.000 0.208 291 G HA3 0.361 4.321 3.960 0.000 0.000 0.208 291 G C 1.124 176.027 174.900 0.004 0.000 1.189 291 G CA 0.579 45.681 45.100 0.003 0.000 0.856 291 G HN 1.653 nan 8.290 nan 0.000 0.510 292 G N -0.280 108.523 108.800 0.005 0.000 2.213 292 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 292 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 292 G C 0.301 175.206 174.900 0.009 0.000 0.991 292 G CA 0.254 45.357 45.100 0.006 0.000 0.629 292 G HN 0.675 nan 8.290 nan 0.000 0.517 293 E N 1.303 121.510 120.200 0.013 0.000 2.498 293 E HA 0.398 4.748 4.350 0.000 0.000 0.252 293 E C 1.350 177.959 176.600 0.016 0.000 1.025 293 E CA 0.510 56.920 56.400 0.018 0.000 0.938 293 E CB 0.316 30.032 29.700 0.027 0.000 0.947 293 E HN 0.473 nan 8.360 nan 0.000 0.478 294 K N 3.422 123.831 120.400 0.014 0.000 2.352 294 K HA 0.147 4.467 4.320 0.000 0.000 0.194 294 K C 1.553 178.159 176.600 0.010 0.000 1.038 294 K CA 0.588 56.880 56.287 0.009 0.000 1.023 294 K CB 0.407 32.911 32.500 0.006 0.000 0.840 294 K HN 0.509 nan 8.250 nan 0.000 0.519 295 A N 1.668 124.499 122.820 0.019 0.000 2.019 295 A HA -0.063 4.257 4.320 0.000 0.000 0.219 295 A C 1.205 178.801 177.584 0.020 0.000 1.164 295 A CA 0.744 52.795 52.037 0.023 0.000 0.644 295 A CB -0.450 18.571 19.000 0.035 0.000 0.805 295 A HN 0.173 nan 8.150 nan 0.000 0.449 296 I N 2.377 122.962 120.570 0.024 0.000 2.372 296 I HA -0.028 4.142 4.170 0.000 0.000 0.298 296 I C 1.242 177.351 176.117 -0.013 0.000 1.137 296 I CA -0.135 61.178 61.300 0.022 0.000 1.314 296 I CB 0.486 38.515 38.000 0.048 0.000 1.444 296 I HN 0.454 nan 8.210 nan 0.000 0.541 297 I N 2.597 123.137 120.570 -0.050 0.000 3.793 297 I HA 0.412 4.582 4.170 0.000 0.000 0.315 297 I C 0.534 176.575 176.117 -0.126 0.000 1.275 297 I CA 0.306 61.556 61.300 -0.084 0.000 1.214 297 I CB -0.525 37.411 38.000 -0.105 0.000 1.018 297 I HN 0.467 nan 8.210 nan 0.000 0.439 298 G N 0.807 109.531 108.800 -0.126 0.000 2.489 298 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 298 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 298 G C -1.300 173.509 174.900 -0.153 0.000 1.487 298 G CA 0.073 45.071 45.100 -0.170 0.000 0.795 298 G HN 0.454 nan 8.290 nan 0.000 0.513 302 E N 2.864 123.011 120.200 -0.088 0.000 2.089 302 E HA 0.590 4.940 4.350 0.000 0.000 0.284 302 E C -0.214 176.358 176.600 -0.047 0.000 1.023 302 E CA -0.088 56.249 56.400 -0.106 0.000 0.819 302 E CB 1.556 31.177 29.700 -0.132 0.000 1.076 302 E HN 0.772 nan 8.360 nan 0.000 0.396 303 S N 3.157 118.831 115.700 -0.045 0.000 2.564 303 S HA 0.485 4.955 4.470 0.000 0.000 0.274 303 S C -1.007 173.641 174.600 0.080 0.000 1.124 303 S CA -0.894 57.348 58.200 0.070 0.000 0.869 303 S CB 2.296 65.581 63.200 0.140 0.000 1.105 303 S HN 0.506 nan 8.310 nan 0.000 0.472 304 H N 0.792 119.949 119.070 0.145 0.000 3.048 304 H HA 0.558 5.114 4.556 0.000 0.000 0.296 304 H C 0.818 176.376 175.328 0.385 0.000 1.508 304 H CA -0.769 55.364 56.048 0.142 0.000 1.250 304 H CB 1.223 30.957 29.762 -0.048 0.000 1.896 304 H HN 0.623 nan 8.280 nan 0.000 0.604 305 L N 0.101 121.735 121.223 0.685 0.000 2.056 305 L HA -0.008 4.332 4.340 0.000 0.000 0.207 305 L C 0.379 177.385 176.870 0.226 0.000 1.078 305 L CA 1.000 56.059 54.840 0.364 0.000 0.749 305 L CB 0.024 42.161 42.059 0.130 0.000 0.901 305 L HN 0.043 nan 8.230 nan 0.000 0.433 306 V N -0.199 119.763 119.914 0.080 0.000 2.604 306 V HA 0.160 4.280 4.120 0.000 0.000 0.305 306 V C -0.019 176.048 176.094 -0.044 0.000 1.043 306 V CA -1.055 61.255 62.300 0.016 0.000 0.888 306 V CB 1.828 33.620 31.823 -0.052 0.000 0.995 306 V HN 0.261 nan 8.190 nan 0.000 0.429 307 E N 3.210 123.369 120.200 -0.069 0.000 2.421 307 E HA 0.564 4.914 4.350 0.000 0.000 0.253 307 E C 0.599 176.904 176.600 -0.492 0.000 1.277 307 E CA 0.134 56.373 56.400 -0.269 0.000 0.968 307 E CB 0.335 29.936 29.700 -0.166 0.000 1.040 307 E HN 1.303 nan 8.360 nan 0.000 0.512 308 G N 0.632 108.760 108.800 -1.120 0.000 2.877 308 G HA2 -0.238 3.722 3.960 0.000 0.000 0.279 308 G HA3 -0.238 3.722 3.960 0.000 0.000 0.279 308 G C -0.572 174.076 174.900 -0.421 0.000 1.431 308 G CA -0.061 44.509 45.100 -0.882 0.000 0.883 308 G HN 1.076 nan 8.290 nan 0.000 0.547 309 N N -0.618 117.934 118.700 -0.247 0.000 2.966 309 N HA 0.730 5.470 4.740 0.000 0.000 0.314 309 N C -0.195 175.242 175.510 -0.122 0.000 1.397 309 N CA 0.024 52.978 53.050 -0.160 0.000 0.776 309 N CB 1.645 40.069 38.487 -0.106 0.000 1.576 309 N HN 1.388 nan 8.380 nan 0.000 0.592 310 Q N -1.839 117.890 119.800 -0.118 0.000 2.648 310 Q HA 0.513 4.854 4.340 0.000 0.000 0.300 310 Q C -1.613 174.325 176.000 -0.104 0.000 0.954 310 Q CA -0.992 54.750 55.803 -0.101 0.000 0.757 310 Q CB 1.253 29.924 28.738 -0.112 0.000 1.482 310 Q HN 0.522 nan 8.270 nan 0.000 0.437 311 S N -0.328 115.321 115.700 -0.085 0.000 2.593 311 S HA 0.442 4.912 4.470 0.000 0.000 0.297 311 S C -0.041 174.497 174.600 -0.102 0.000 1.112 311 S CA -0.632 57.522 58.200 -0.077 0.000 1.043 311 S CB 1.344 64.518 63.200 -0.042 0.000 1.054 311 S HN 0.612 nan 8.310 nan 0.000 0.516 312 L N 3.476 124.636 121.223 -0.105 0.000 2.221 312 L HA 0.340 4.680 4.340 0.000 0.000 0.202 312 L C 2.117 178.945 176.870 -0.069 0.000 1.074 312 L CA 1.516 56.280 54.840 -0.126 0.000 0.795 312 L CB -0.612 41.354 42.059 -0.156 0.000 0.960 312 L HN 0.843 nan 8.230 nan 0.000 0.458 313 E N -0.530 119.647 120.200 -0.038 0.000 2.118 313 E HA -0.239 4.111 4.350 0.000 0.000 0.195 313 E C 2.118 178.706 176.600 -0.021 0.000 0.992 313 E CA 1.440 57.829 56.400 -0.018 0.000 0.804 313 E CB -0.301 29.398 29.700 -0.001 0.000 0.741 313 E HN 0.641 nan 8.360 nan 0.000 0.458 314 S N 0.053 115.738 115.700 -0.026 0.000 2.448 314 S HA -0.243 4.227 4.470 0.000 0.000 0.247 314 S C 1.902 176.489 174.600 -0.022 0.000 1.033 314 S CA 1.303 59.489 58.200 -0.023 0.000 1.003 314 S CB -0.833 62.350 63.200 -0.028 0.000 0.786 314 S HN 0.537 nan 8.310 nan 0.000 0.495 315 G N 0.869 109.652 108.800 -0.027 0.000 2.205 315 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 315 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 315 G C -0.115 174.771 174.900 -0.024 0.000 0.980 315 G CA 0.439 45.525 45.100 -0.023 0.000 0.632 315 G HN 0.969 nan 8.290 nan 0.000 0.533 316 E N 2.259 122.443 120.200 -0.027 0.000 2.259 316 E HA 0.395 4.745 4.350 0.000 0.000 0.281 316 E C -2.054 174.529 176.600 -0.029 0.000 1.027 316 E CA -1.819 54.567 56.400 -0.024 0.000 0.838 316 E CB 0.963 30.649 29.700 -0.023 0.000 1.066 316 E HN 0.248 nan 8.360 nan 0.000 0.401 317 P HA -0.011 nan 4.420 nan 0.000 0.260 317 P C 0.271 177.560 177.300 -0.019 0.000 1.185 317 P CA 0.193 63.281 63.100 -0.020 0.000 0.763 317 P CB 0.318 32.010 31.700 -0.013 0.000 0.776 318 L N 1.896 123.104 121.223 -0.024 0.000 2.573 318 L HA 0.013 4.353 4.340 0.000 0.000 0.290 318 L C 1.224 178.099 176.870 0.009 0.000 1.247 318 L CA -0.024 54.803 54.840 -0.022 0.000 0.876 318 L CB -0.126 41.924 42.059 -0.015 0.000 1.123 318 L HN 0.465 nan 8.230 nan 0.000 0.505 319 A N 3.601 126.419 122.820 -0.003 0.000 2.327 319 A HA 0.277 4.597 4.320 0.000 0.000 0.283 319 A C -0.594 177.020 177.584 0.050 0.000 1.127 319 A CA -0.376 51.672 52.037 0.018 0.000 0.810 319 A CB 0.315 19.304 19.000 -0.018 0.000 1.066 319 A HN 0.546 nan 8.150 nan 0.000 0.492 320 Y N 1.727 121.995 120.300 -0.054 0.000 2.511 320 Y HA 0.319 4.869 4.550 0.000 0.000 0.347 320 Y C 1.467 177.297 175.900 -0.116 0.000 1.257 320 Y CA 0.896 58.955 58.100 -0.068 0.000 1.469 320 Y CB 0.357 38.785 38.460 -0.052 0.000 1.353 320 Y HN 1.377 nan 8.280 nan 0.000 0.617 321 G N 4.129 112.327 108.800 -1.003 0.000 2.441 321 G HA2 -0.337 3.623 3.960 0.000 0.000 0.298 321 G HA3 -0.337 3.623 3.960 0.000 0.000 0.298 321 G C -0.136 174.274 174.900 -0.816 0.000 0.949 321 G CA 0.957 45.521 45.100 -0.895 0.000 1.072 321 G HN 0.699 nan 8.290 nan 0.000 0.512 322 K N -0.078 119.919 120.400 -0.672 0.000 2.565 322 K HA 0.502 4.822 4.320 0.000 0.000 0.249 322 K C 0.446 176.866 176.600 -0.299 0.000 0.958 322 K CA -0.408 55.608 56.287 -0.451 0.000 0.806 322 K CB 1.291 33.653 32.500 -0.231 0.000 1.194 322 K HN 0.189 nan 8.250 nan 0.000 0.434 323 S N 3.429 119.014 115.700 -0.192 0.000 2.554 323 S HA -0.017 4.453 4.470 0.000 0.000 0.290 323 S C 1.015 175.500 174.600 -0.192 0.000 1.309 323 S CA -0.057 58.110 58.200 -0.055 0.000 1.047 323 S CB 0.062 63.258 63.200 -0.007 0.000 0.828 323 S HN 0.599 nan 8.310 nan 0.000 0.509 324 I N 1.389 121.794 120.570 -0.274 0.000 4.009 324 I HA 0.292 4.462 4.170 0.000 0.000 0.331 324 I C 0.537 176.586 176.117 -0.113 0.000 1.462 324 I CA -0.404 60.711 61.300 -0.309 0.000 1.117 324 I CB -0.119 37.509 38.000 -0.619 0.000 1.091 324 I HN 0.635 nan 8.210 nan 0.000 0.410 325 T N -2.601 111.936 114.554 -0.029 0.000 1.559 325 T HA 0.325 4.675 4.350 0.000 0.000 0.177 325 T C -0.015 174.696 174.700 0.018 0.000 0.688 325 T CA -0.288 61.841 62.100 0.048 0.000 1.094 325 T CB -0.143 68.798 68.868 0.122 0.000 3.358 325 T HN -0.019 nan 8.240 nan 0.000 0.413 326 D N 1.933 122.348 120.400 0.025 0.000 2.362 326 D HA 0.551 5.191 4.640 0.000 0.000 0.242 326 D C 0.018 176.293 176.300 -0.043 0.000 1.132 326 D CA -0.040 53.956 54.000 -0.007 0.000 0.907 326 D CB 0.845 41.621 40.800 -0.040 0.000 1.195 326 D HN 0.780 nan 8.370 nan 0.000 0.429 327 A N 1.288 124.087 122.820 -0.036 0.000 2.440 327 A HA 0.390 4.710 4.320 0.000 0.000 0.251 327 A C -0.126 177.391 177.584 -0.111 0.000 1.089 327 A CA -0.338 51.634 52.037 -0.108 0.000 0.779 327 A CB 0.114 19.127 19.000 0.022 0.000 1.022 327 A HN 0.618 nan 8.150 nan 0.000 0.492 328 C N 2.231 121.378 119.300 -0.254 0.000 2.614 328 C HA 0.646 5.106 4.460 0.000 0.000 0.320 328 C C 0.583 175.466 174.990 -0.179 0.000 1.200 328 C CA -0.769 58.176 59.018 -0.122 0.000 1.700 328 C CB 0.691 28.402 27.740 -0.049 0.000 2.275 328 C HN 0.861 nan 8.230 nan 0.000 0.492 329 I N 1.176 121.803 120.570 0.095 0.000 2.779 329 I HA 0.582 4.752 4.170 0.000 0.000 0.285 329 I C 0.767 176.944 176.117 0.099 0.000 1.134 329 I CA 0.245 61.669 61.300 0.207 0.000 1.398 329 I CB 0.056 38.174 38.000 0.198 0.000 1.404 329 I HN 0.748 nan 8.210 nan 0.000 0.587 330 G N 3.252 112.120 108.800 0.113 0.000 2.611 330 G HA2 -0.051 3.910 3.960 0.000 0.000 0.273 330 G HA3 -0.051 3.910 3.960 0.000 0.000 0.273 330 G C 0.187 175.189 174.900 0.170 0.000 1.305 330 G CA -0.551 44.629 45.100 0.134 0.000 1.010 330 G HN 1.062 nan 8.290 nan 0.000 0.509 331 W N 0.403 121.743 121.300 0.067 0.000 2.436 331 W HA -0.084 4.576 4.660 0.000 0.000 0.284 331 W C 2.187 178.718 176.519 0.020 0.000 1.225 331 W CA 1.487 58.855 57.345 0.040 0.000 1.271 331 W CB 0.239 29.707 29.460 0.014 0.000 1.114 331 W HN 0.817 nan 8.180 nan 0.000 0.559 332 E N 0.627 120.824 120.200 -0.005 0.000 2.023 332 E HA -0.265 4.085 4.350 0.000 0.000 0.196 332 E C 1.437 177.937 176.600 -0.166 0.000 1.003 332 E CA 1.661 58.016 56.400 -0.075 0.000 0.809 332 E CB -1.314 28.404 29.700 0.030 0.000 0.755 332 E HN 0.240 nan 8.360 nan 0.000 0.449 333 D N 0.940 121.286 120.400 -0.090 0.000 2.149 333 D HA -0.110 4.530 4.640 0.000 0.000 0.198 333 D C 1.993 178.191 176.300 -0.170 0.000 0.990 333 D CA 1.956 55.907 54.000 -0.083 0.000 0.839 333 D CB -0.357 40.444 40.800 0.002 0.000 0.948 333 D HN 0.257 nan 8.370 nan 0.000 0.460 334 T N 1.269 115.660 114.554 -0.272 0.000 2.595 334 T HA -0.202 4.148 4.350 0.000 0.000 0.264 334 T C 1.596 175.994 174.700 -0.504 0.000 1.058 334 T CA 1.568 63.431 62.100 -0.395 0.000 1.166 334 T CB -0.476 68.056 68.868 -0.559 0.000 0.863 334 T HN 0.217 nan 8.240 nan 0.000 0.415 335 D N 1.190 121.132 120.400 -0.763 0.000 2.158 335 D HA -0.168 4.472 4.640 0.000 0.000 0.197 335 D C 2.221 178.358 176.300 -0.273 0.000 0.995 335 D CA 1.541 55.217 54.000 -0.540 0.000 0.846 335 D CB -0.135 40.375 40.800 -0.483 0.000 0.941 335 D HN 0.395 nan 8.370 nan 0.000 0.456 336 A N 1.428 124.114 122.820 -0.223 0.000 1.832 336 A HA -0.118 4.202 4.320 0.000 0.000 0.214 336 A C 2.581 180.102 177.584 -0.104 0.000 1.200 336 A CA 1.415 53.376 52.037 -0.128 0.000 0.610 336 A CB -1.210 17.731 19.000 -0.098 0.000 0.842 336 A HN 0.401 nan 8.150 nan 0.000 0.444 337 L N -0.468 120.694 121.223 -0.101 0.000 2.089 337 L HA -0.212 4.129 4.340 0.000 0.000 0.213 337 L C 2.353 179.194 176.870 -0.049 0.000 1.079 337 L CA 1.600 56.411 54.840 -0.049 0.000 0.758 337 L CB -0.214 41.834 42.059 -0.018 0.000 0.891 337 L HN 0.455 nan 8.230 nan 0.000 0.433 338 L N -0.725 120.434 121.223 -0.106 0.000 2.027 338 L HA -0.178 4.162 4.340 0.000 0.000 0.206 338 L C 2.849 179.677 176.870 -0.069 0.000 1.074 338 L CA 1.292 56.073 54.840 -0.098 0.000 0.745 338 L CB -0.443 41.531 42.059 -0.142 0.000 0.898 338 L HN 0.240 nan 8.230 nan 0.000 0.433 339 R N -0.389 120.066 120.500 -0.075 0.000 2.081 339 R HA -0.188 4.152 4.340 0.000 0.000 0.235 339 R C 2.313 178.592 176.300 -0.036 0.000 1.131 339 R CA 1.384 57.453 56.100 -0.052 0.000 0.960 339 R CB -0.341 29.927 30.300 -0.054 0.000 0.856 339 R HN 0.460 nan 8.270 nan 0.000 0.436 340 Q N 0.654 120.433 119.800 -0.034 0.000 1.985 340 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 340 Q C 2.295 178.290 176.000 -0.008 0.000 0.996 340 Q CA 1.761 57.552 55.803 -0.021 0.000 0.851 340 Q CB -0.359 28.368 28.738 -0.018 0.000 0.921 340 Q HN 0.324 nan 8.270 nan 0.000 0.418 341 L N 0.270 121.496 121.223 0.004 0.000 2.081 341 L HA -0.280 4.060 4.340 0.000 0.000 0.212 341 L C 2.534 179.401 176.870 -0.005 0.000 1.080 341 L CA 1.127 55.976 54.840 0.014 0.000 0.754 341 L CB -0.716 41.353 42.059 0.017 0.000 0.893 341 L HN 0.276 nan 8.230 nan 0.000 0.433 342 A N 0.168 122.977 122.820 -0.018 0.000 1.877 342 A HA -0.229 4.091 4.320 0.000 0.000 0.216 342 A C 2.104 179.680 177.584 -0.013 0.000 1.186 342 A CA 2.010 54.036 52.037 -0.019 0.000 0.620 342 A CB -0.610 18.376 19.000 -0.024 0.000 0.822 342 A HN 0.438 nan 8.150 nan 0.000 0.443 343 N N 0.535 119.227 118.700 -0.013 0.000 2.061 343 N HA -0.166 4.574 4.740 0.000 0.000 0.193 343 N C 1.860 177.366 175.510 -0.007 0.000 1.030 343 N CA 1.793 54.836 53.050 -0.011 0.000 0.856 343 N CB -0.704 37.776 38.487 -0.012 0.000 1.023 343 N HN 0.469 nan 8.380 nan 0.000 0.424 344 A N 0.453 123.271 122.820 -0.004 0.000 2.024 344 A HA -0.078 4.242 4.320 0.000 0.000 0.220 344 A C 2.395 179.980 177.584 0.001 0.000 1.164 344 A CA 1.192 53.229 52.037 0.001 0.000 0.643 344 A CB -0.484 18.522 19.000 0.010 0.000 0.806 344 A HN 0.150 nan 8.150 nan 0.000 0.451 345 V N -0.555 119.358 119.914 -0.003 0.000 2.649 345 V HA -0.160 3.960 4.120 0.000 0.000 0.248 345 V C 2.308 178.398 176.094 -0.006 0.000 1.054 345 V CA 2.005 64.302 62.300 -0.005 0.000 1.073 345 V CB -0.469 31.347 31.823 -0.011 0.000 0.699 345 V HN 0.528 nan 8.190 nan 0.000 0.463 346 K N 0.638 121.034 120.400 -0.006 0.000 2.031 346 K HA -0.025 4.295 4.320 0.000 0.000 0.205 346 K C 2.384 178.982 176.600 -0.005 0.000 1.049 346 K CA 1.345 57.628 56.287 -0.006 0.000 0.939 346 K CB -0.458 32.038 32.500 -0.007 0.000 0.717 346 K HN 0.415 nan 8.250 nan 0.000 0.438 347 A N 2.097 124.914 122.820 -0.004 0.000 1.859 347 A HA -0.260 4.060 4.320 0.000 0.000 0.217 347 A C 2.116 179.698 177.584 -0.002 0.000 1.198 347 A CA 1.949 53.984 52.037 -0.003 0.000 0.629 347 A CB -0.727 18.271 19.000 -0.003 0.000 0.830 347 A HN 0.289 nan 8.150 nan 0.000 0.446 348 R N -0.339 120.160 120.500 -0.001 0.000 2.200 348 R HA -0.123 4.217 4.340 0.000 0.000 0.234 348 R C 2.094 178.393 176.300 -0.001 0.000 1.127 348 R CA 1.645 57.745 56.100 0.000 0.000 0.989 348 R CB -0.298 30.003 30.300 0.001 0.000 0.869 348 R HN 0.535 nan 8.270 nan 0.000 0.459 349 R N -0.261 120.237 120.500 -0.003 0.000 2.307 349 R HA 0.043 4.383 4.340 0.000 0.000 0.199 349 R C 0.175 176.473 176.300 -0.003 0.000 1.000 349 R CA 0.712 56.810 56.100 -0.003 0.000 1.023 349 R CB 0.338 30.635 30.300 -0.005 0.000 0.908 349 R HN 0.346 nan 8.270 nan 0.000 0.473 350 G N 0.000 108.799 108.800 -0.002 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925