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 2a8n_1_B DATA FIRST_RESID 4 DATA SEQUENCE RTHFMELALV EARSAGERDE VPIGAVLVLD GRVIARSGNR TRELNDVTAH DATA SEQUENCE AEIAVIRMAC EALGQERLPG ADLYVTLEPC TMCAAAISFA RIRRLYYGAQ DATA SEQUENCE DPKGGAVESG VRFFSQPTCH HAPDVYSGLA ESESAEIL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.159 176.300 -0.235 0.000 0.893 4 R CA 0.000 55.998 56.100 -0.171 0.000 0.921 4 R CB 0.000 30.303 30.300 0.005 0.000 0.687 5 T N 0.458 114.878 114.554 -0.223 0.000 2.777 5 T HA -0.150 4.201 4.350 0.001 0.000 0.266 5 T C 1.427 176.028 174.700 -0.166 0.000 1.040 5 T CA 1.696 63.711 62.100 -0.141 0.000 1.141 5 T CB -0.298 68.509 68.868 -0.102 0.000 0.868 5 T HN 0.337 nan 8.240 nan 0.000 0.444 6 H N -0.066 118.749 119.070 -0.424 0.000 2.389 6 H HA -0.059 4.497 4.556 0.001 0.000 0.299 6 H C 1.886 177.030 175.328 -0.307 0.000 1.081 6 H CA 1.176 56.993 56.048 -0.385 0.000 1.345 6 H CB -0.087 29.378 29.762 -0.496 0.000 1.393 6 H HN 0.299 nan 8.280 nan 0.000 0.520 7 F N 0.443 120.134 119.950 -0.432 0.000 2.134 7 F HA -0.205 4.323 4.527 0.001 0.000 0.299 7 F C 2.646 178.183 175.800 -0.438 0.000 1.097 7 F CA 0.712 58.313 58.000 -0.665 0.000 1.264 7 F CB -0.638 37.562 39.000 -1.333 0.000 1.001 7 F HN 0.199 nan 8.300 nan 0.000 0.479 8 M N -0.007 119.526 119.600 -0.111 0.000 2.254 8 M HA -0.138 4.343 4.480 0.001 0.000 0.265 8 M C 2.207 178.495 176.300 -0.021 0.000 1.066 8 M CA 1.137 56.445 55.300 0.014 0.000 1.123 8 M CB -1.257 31.388 32.600 0.076 0.000 1.388 8 M HN 0.326 nan 8.290 nan 0.000 0.425 9 E N 0.796 120.954 120.200 -0.070 0.000 2.058 9 E HA -0.202 4.149 4.350 0.001 0.000 0.194 9 E C 2.061 178.623 176.600 -0.064 0.000 0.997 9 E CA 1.252 57.621 56.400 -0.051 0.000 0.801 9 E CB -0.081 29.596 29.700 -0.038 0.000 0.746 9 E HN 0.463 nan 8.360 nan 0.000 0.450 10 L N 0.415 121.555 121.223 -0.139 0.000 2.093 10 L HA -0.130 4.210 4.340 0.001 0.000 0.208 10 L C 2.759 179.601 176.870 -0.047 0.000 1.085 10 L CA 0.969 55.740 54.840 -0.116 0.000 0.755 10 L CB -0.482 41.453 42.059 -0.207 0.000 0.904 10 L HN 0.238 nan 8.230 nan 0.000 0.435 11 A N 0.127 122.933 122.820 -0.024 0.000 1.933 11 A HA -0.158 4.163 4.320 0.001 0.000 0.218 11 A C 2.238 179.838 177.584 0.028 0.000 1.175 11 A CA 1.356 53.409 52.037 0.027 0.000 0.628 11 A CB -0.616 18.434 19.000 0.083 0.000 0.814 11 A HN 0.361 nan 8.150 nan 0.000 0.444 12 L N -0.696 120.540 121.223 0.022 0.000 2.093 12 L HA -0.133 4.208 4.340 0.001 0.000 0.208 12 L C 2.480 179.357 176.870 0.012 0.000 1.085 12 L CA 0.747 55.600 54.840 0.022 0.000 0.755 12 L CB -0.438 41.634 42.059 0.021 0.000 0.904 12 L HN 0.237 nan 8.230 nan 0.000 0.435 13 V N -0.384 119.532 119.914 0.003 0.000 2.343 13 V HA -0.238 3.883 4.120 0.001 0.000 0.247 13 V C 2.524 178.622 176.094 0.006 0.000 1.051 13 V CA 1.609 63.910 62.300 0.002 0.000 1.036 13 V CB -0.410 31.411 31.823 -0.003 0.000 0.654 13 V HN 0.433 nan 8.190 nan 0.000 0.451 14 E N 0.277 120.481 120.200 0.007 0.000 2.106 14 E HA -0.144 4.207 4.350 0.001 0.000 0.192 14 E C 2.365 178.971 176.600 0.011 0.000 0.984 14 E CA 1.415 57.821 56.400 0.010 0.000 0.806 14 E CB -0.524 29.185 29.700 0.014 0.000 0.750 14 E HN 0.571 nan 8.360 nan 0.000 0.458 15 A N 1.838 124.666 122.820 0.014 0.000 1.877 15 A HA -0.195 4.126 4.320 0.001 0.000 0.216 15 A C 2.191 179.779 177.584 0.007 0.000 1.186 15 A CA 1.431 53.475 52.037 0.011 0.000 0.620 15 A CB -0.438 18.573 19.000 0.019 0.000 0.822 15 A HN 0.114 nan 8.150 nan 0.000 0.443 16 R N -0.802 119.703 120.500 0.008 0.000 2.092 16 R HA -0.067 4.274 4.340 0.001 0.000 0.231 16 R C 2.561 178.864 176.300 0.005 0.000 1.119 16 R CA 1.315 57.418 56.100 0.006 0.000 0.970 16 R CB -0.462 29.842 30.300 0.007 0.000 0.864 16 R HN 0.539 nan 8.270 nan 0.000 0.440 17 S N 0.696 116.399 115.700 0.006 0.000 2.368 17 S HA -0.100 4.370 4.470 0.001 0.000 0.224 17 S C 2.088 176.690 174.600 0.004 0.000 1.029 17 S CA 1.103 59.306 58.200 0.005 0.000 0.988 17 S CB -0.073 63.131 63.200 0.007 0.000 0.838 17 S HN 0.429 nan 8.310 nan 0.000 0.462 18 A N 0.913 123.735 122.820 0.003 0.000 1.908 18 A HA 0.081 4.402 4.320 0.001 0.000 0.218 18 A C 2.346 179.929 177.584 -0.002 0.000 1.181 18 A CA 1.874 53.912 52.037 0.001 0.000 0.627 18 A CB -1.669 17.330 19.000 -0.002 0.000 0.818 18 A HN 0.626 nan 8.150 nan 0.000 0.445 19 G N -0.502 108.296 108.800 -0.003 0.000 2.440 19 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 19 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 19 G C 1.327 176.227 174.900 -0.001 0.000 1.154 19 G CA 0.985 46.083 45.100 -0.004 0.000 0.767 19 G HN 0.486 nan 8.290 nan 0.000 0.552 20 E N 0.568 120.768 120.200 0.001 0.000 2.204 20 E HA -0.045 4.306 4.350 0.001 0.000 0.194 20 E C 2.371 178.972 176.600 0.002 0.000 0.989 20 E CA 0.420 56.821 56.400 0.002 0.000 0.824 20 E CB -0.139 29.562 29.700 0.003 0.000 0.756 20 E HN 0.430 nan 8.360 nan 0.000 0.477 21 R N 0.814 121.315 120.500 0.002 0.000 2.320 21 R HA 0.007 4.348 4.340 0.001 0.000 0.211 21 R C -0.225 176.076 176.300 0.001 0.000 0.931 21 R CA 0.093 56.195 56.100 0.003 0.000 1.071 21 R CB 0.239 30.541 30.300 0.004 0.000 1.025 21 R HN -0.015 nan 8.270 nan 0.000 0.495 22 D N 0.666 121.065 120.400 -0.000 0.000 3.041 22 D HA -0.136 4.505 4.640 0.001 0.000 0.220 22 D C -0.327 175.971 176.300 -0.004 0.000 1.157 22 D CA 1.198 55.197 54.000 -0.002 0.000 0.876 22 D CB -0.412 40.388 40.800 -0.000 0.000 1.107 22 D HN 0.328 nan 8.370 nan 0.000 0.422 23 E N -0.314 119.883 120.200 -0.005 0.000 2.254 23 E HA 0.430 4.781 4.350 0.001 0.000 0.261 23 E C 0.542 177.130 176.600 -0.020 0.000 1.051 23 E CA -0.833 55.561 56.400 -0.010 0.000 0.902 23 E CB 1.457 31.154 29.700 -0.006 0.000 1.168 23 E HN -0.125 nan 8.360 nan 0.000 0.423 24 V N 2.786 122.677 119.914 -0.037 0.000 2.529 24 V HA 0.032 4.153 4.120 0.001 0.000 0.292 24 V C -2.036 174.031 176.094 -0.045 0.000 1.028 24 V CA -0.937 61.331 62.300 -0.053 0.000 1.074 24 V CB 0.111 31.875 31.823 -0.097 0.000 0.958 24 V HN 0.438 nan 8.190 nan 0.000 0.481 25 P HA 0.237 nan 4.420 nan 0.000 0.238 25 P C -0.500 176.789 177.300 -0.018 0.000 1.729 25 P CA 0.607 63.696 63.100 -0.018 0.000 1.055 25 P CB -0.320 31.374 31.700 -0.010 0.000 1.980 26 I N 0.669 121.223 120.570 -0.026 0.000 2.545 26 I HA 0.642 4.813 4.170 0.001 0.000 0.292 26 I C 0.632 176.750 176.117 0.001 0.000 1.040 26 I CA -0.679 60.610 61.300 -0.019 0.000 1.068 26 I CB 2.714 40.680 38.000 -0.056 0.000 1.251 26 I HN 0.105 nan 8.210 nan 0.000 0.424 27 G N 3.339 112.154 108.800 0.024 0.000 2.619 27 G HA2 0.890 4.850 3.960 0.001 0.000 0.296 27 G HA3 0.890 4.850 3.960 0.001 0.000 0.296 27 G C -1.773 173.163 174.900 0.060 0.000 1.334 27 G CA -0.614 44.506 45.100 0.035 0.000 0.934 27 G HN 0.838 nan 8.290 nan 0.000 0.476 28 A N -0.743 122.115 122.820 0.062 0.000 2.609 28 A HA 0.923 5.244 4.320 0.001 0.000 0.291 28 A C -0.874 176.753 177.584 0.072 0.000 1.096 28 A CA -0.167 51.925 52.037 0.091 0.000 0.684 28 A CB 1.666 20.723 19.000 0.095 0.000 1.282 28 A HN 2.246 nan 8.150 nan 0.000 0.412 29 V N -1.174 118.798 119.914 0.096 0.000 2.925 29 V HA 0.833 4.954 4.120 0.001 0.000 0.311 29 V C -1.204 174.928 176.094 0.064 0.000 1.104 29 V CA -0.886 61.439 62.300 0.042 0.000 0.954 29 V CB 1.869 33.674 31.823 -0.029 0.000 1.022 29 V HN 1.111 nan 8.190 nan 0.000 0.427 30 L N 4.099 125.331 121.223 0.015 0.000 2.305 30 L HA 0.748 5.088 4.340 0.001 0.000 0.284 30 L C -0.782 176.053 176.870 -0.059 0.000 1.013 30 L CA -0.282 54.566 54.840 0.015 0.000 0.819 30 L CB 1.598 43.670 42.059 0.022 0.000 1.227 30 L HN 0.750 nan 8.230 nan 0.000 0.417 31 V N 6.018 125.874 119.914 -0.096 0.000 2.513 31 V HA 0.554 4.675 4.120 0.001 0.000 0.299 31 V C -0.532 175.508 176.094 -0.091 0.000 1.035 31 V CA -0.720 61.452 62.300 -0.213 0.000 0.889 31 V CB 2.254 33.731 31.823 -0.576 0.000 0.988 31 V HN 0.629 nan 8.190 nan 0.000 0.440 32 L N 3.586 124.772 121.223 -0.062 0.000 2.470 32 L HA 0.622 4.963 4.340 0.001 0.000 0.268 32 L C -0.154 176.720 176.870 0.006 0.000 0.964 32 L CA 0.056 54.889 54.840 -0.012 0.000 0.839 32 L CB 1.519 43.578 42.059 0.001 0.000 1.276 32 L HN 0.783 nan 8.230 nan 0.000 0.403 33 D N 4.033 124.446 120.400 0.023 0.000 2.772 33 D HA -0.136 4.505 4.640 0.001 0.000 0.233 33 D C 1.099 177.435 176.300 0.059 0.000 1.143 33 D CA 2.110 56.134 54.000 0.039 0.000 0.700 33 D CB -0.913 39.907 40.800 0.033 0.000 1.076 33 D HN 1.486 nan 8.370 nan 0.000 0.430 34 G N -0.578 108.265 108.800 0.073 0.000 2.162 34 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 34 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 34 G C 0.343 175.372 174.900 0.216 0.000 0.976 34 G CA 0.561 45.759 45.100 0.164 0.000 0.655 34 G HN 0.639 nan 8.290 nan 0.000 0.533 35 R N -0.688 119.872 120.500 0.101 0.000 2.686 35 R HA 0.559 4.900 4.340 0.001 0.000 0.286 35 R C -0.258 176.064 176.300 0.036 0.000 0.969 35 R CA -0.958 55.217 56.100 0.124 0.000 0.898 35 R CB 2.428 32.779 30.300 0.086 0.000 1.183 35 R HN 0.052 nan 8.270 nan 0.000 0.456 36 V N 4.772 124.743 119.914 0.094 0.000 2.479 36 V HA 0.037 4.158 4.120 0.001 0.000 0.281 36 V C 1.373 177.477 176.094 0.016 0.000 1.031 36 V CA 0.421 62.725 62.300 0.007 0.000 1.038 36 V CB 0.491 32.345 31.823 0.052 0.000 0.981 36 V HN 0.758 nan 8.190 nan 0.000 0.478 37 I N 2.309 122.875 120.570 -0.007 0.000 4.082 37 I HA 0.748 4.918 4.170 0.001 0.000 0.337 37 I C 0.566 176.689 176.117 0.009 0.000 1.352 37 I CA 0.066 61.371 61.300 0.008 0.000 1.097 37 I CB 0.503 38.507 38.000 0.007 0.000 1.048 37 I HN 0.523 nan 8.210 nan 0.000 0.393 38 A N 2.176 124.998 122.820 0.004 0.000 2.577 38 A HA 0.820 5.141 4.320 0.001 0.000 0.297 38 A C -0.924 176.666 177.584 0.009 0.000 1.060 38 A CA -0.767 51.277 52.037 0.011 0.000 0.697 38 A CB 1.350 20.360 19.000 0.016 0.000 1.281 38 A HN 0.434 nan 8.150 nan 0.000 0.402 39 R N 0.200 120.708 120.500 0.013 0.000 2.626 39 R HA 0.907 5.248 4.340 0.001 0.000 0.274 39 R C -1.070 175.241 176.300 0.019 0.000 1.031 39 R CA -0.304 55.804 56.100 0.013 0.000 0.898 39 R CB 1.872 32.173 30.300 0.002 0.000 1.222 39 R HN 1.238 nan 8.270 nan 0.000 0.455 40 S N 0.454 116.169 115.700 0.024 0.000 2.597 40 S HA 0.623 5.093 4.470 0.001 0.000 0.274 40 S C -1.118 173.499 174.600 0.028 0.000 1.132 40 S CA -0.162 58.053 58.200 0.026 0.000 0.835 40 S CB 1.492 64.710 63.200 0.030 0.000 1.092 40 S HN 1.008 nan 8.310 nan 0.000 0.457 41 G N 1.312 110.126 108.800 0.023 0.000 2.820 41 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 41 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 41 G C -0.719 174.194 174.900 0.021 0.000 1.323 41 G CA -0.824 44.287 45.100 0.019 0.000 1.055 41 G HN 0.803 nan 8.290 nan 0.000 0.520 42 N N -0.627 118.078 118.700 0.007 0.000 2.479 42 N HA 0.157 4.897 4.740 0.001 0.000 0.257 42 N C 0.094 175.618 175.510 0.024 0.000 1.232 42 N CA 0.297 53.354 53.050 0.012 0.000 0.920 42 N CB 0.787 39.254 38.487 -0.034 0.000 1.105 42 N HN 0.347 nan 8.380 nan 0.000 0.444 43 R N 0.234 120.760 120.500 0.044 0.000 2.563 43 R HA 0.037 4.378 4.340 0.001 0.000 0.443 43 R C 1.283 177.608 176.300 0.042 0.000 0.956 43 R CA 0.029 56.151 56.100 0.035 0.000 1.141 43 R CB 0.294 30.613 30.300 0.032 0.000 1.553 43 R HN 0.652 nan 8.270 nan 0.000 0.577 44 T N -1.328 113.262 114.554 0.060 0.000 2.833 44 T HA -0.188 4.163 4.350 0.001 0.000 0.269 44 T C 1.880 176.602 174.700 0.037 0.000 1.054 44 T CA 1.006 63.144 62.100 0.063 0.000 1.135 44 T CB 0.101 69.030 68.868 0.102 0.000 0.869 44 T HN 0.189 nan 8.240 nan 0.000 0.466 45 R N 0.805 121.322 120.500 0.027 0.000 2.075 45 R HA 0.059 4.399 4.340 0.001 0.000 0.226 45 R C 2.683 178.992 176.300 0.015 0.000 1.114 45 R CA 1.188 57.299 56.100 0.018 0.000 0.972 45 R CB -0.203 30.104 30.300 0.012 0.000 0.869 45 R HN 0.627 nan 8.270 nan 0.000 0.437 46 E N 0.473 120.682 120.200 0.015 0.000 2.077 46 E HA -0.178 4.173 4.350 0.001 0.000 0.193 46 E C 1.383 177.990 176.600 0.013 0.000 0.989 46 E CA 1.131 57.538 56.400 0.013 0.000 0.800 46 E CB 0.080 29.788 29.700 0.014 0.000 0.746 46 E HN 0.383 nan 8.360 nan 0.000 0.452 47 L N 0.119 121.351 121.223 0.016 0.000 2.607 47 L HA 0.189 4.530 4.340 0.001 0.000 0.228 47 L C 0.092 176.969 176.870 0.012 0.000 1.123 47 L CA -0.063 54.786 54.840 0.014 0.000 0.890 47 L CB -0.357 41.712 42.059 0.016 0.000 1.103 47 L HN 0.119 nan 8.230 nan 0.000 0.468 48 N N 1.393 120.100 118.700 0.013 0.000 2.725 48 N HA -0.215 4.526 4.740 0.001 0.000 0.251 48 N C -0.495 175.020 175.510 0.009 0.000 1.031 48 N CA 0.526 53.582 53.050 0.010 0.000 0.720 48 N CB -0.686 37.805 38.487 0.007 0.000 0.930 48 N HN 0.292 nan 8.380 nan 0.000 0.543 49 D N -0.136 120.272 120.400 0.013 0.000 2.386 49 D HA 0.174 4.815 4.640 0.001 0.000 0.247 49 D C 0.910 177.215 176.300 0.009 0.000 1.336 49 D CA -0.646 53.357 54.000 0.006 0.000 0.976 49 D CB 1.031 41.835 40.800 0.006 0.000 1.257 49 D HN -0.031 nan 8.370 nan 0.000 0.570 50 V N 1.968 121.880 119.914 -0.004 0.000 3.026 50 V HA -0.065 4.055 4.120 0.001 0.000 0.265 50 V C 1.596 177.630 176.094 -0.101 0.000 1.121 50 V CA 2.054 64.350 62.300 -0.007 0.000 1.142 50 V CB -1.312 30.501 31.823 -0.016 0.000 0.730 50 V HN 0.653 nan 8.190 nan 0.000 0.503 51 T N -2.389 112.101 114.554 -0.107 0.000 3.107 51 T HA 0.383 4.733 4.350 0.001 0.000 0.249 51 T C 1.320 175.949 174.700 -0.117 0.000 1.096 51 T CA 0.582 62.571 62.100 -0.185 0.000 1.012 51 T CB -0.079 68.725 68.868 -0.106 0.000 0.977 51 T HN 0.807 nan 8.240 nan 0.000 0.527 52 A N 1.503 124.320 122.820 -0.005 0.000 2.604 52 A HA 0.225 4.546 4.320 0.001 0.000 0.248 52 A C 0.242 177.926 177.584 0.166 0.000 1.466 52 A CA -0.472 51.603 52.037 0.062 0.000 1.222 52 A CB -1.315 17.718 19.000 0.055 0.000 0.945 52 A HN 0.775 nan 8.150 nan 0.000 0.600 53 H N -1.070 117.998 119.070 -0.005 0.000 2.679 53 H HA 0.275 4.831 4.556 0.001 0.000 0.369 53 H C 1.730 177.060 175.328 0.004 0.000 1.178 53 H CA -0.306 55.739 56.048 -0.006 0.000 1.419 53 H CB 1.114 30.866 29.762 -0.017 0.000 1.458 53 H HN 0.427 nan 8.280 nan 0.000 0.605 54 A N 2.950 125.837 122.820 0.111 0.000 1.903 54 A HA -0.302 4.019 4.320 0.001 0.000 0.219 54 A C 2.074 179.706 177.584 0.080 0.000 1.191 54 A CA 2.223 54.303 52.037 0.071 0.000 0.638 54 A CB -0.509 18.517 19.000 0.043 0.000 0.823 54 A HN 0.833 nan 8.150 nan 0.000 0.451 55 E N -0.155 120.102 120.200 0.094 0.000 2.058 55 E HA -0.147 4.204 4.350 0.001 0.000 0.194 55 E C 1.841 178.483 176.600 0.069 0.000 0.997 55 E CA 1.502 57.952 56.400 0.083 0.000 0.801 55 E CB -0.348 29.402 29.700 0.083 0.000 0.746 55 E HN 0.712 nan 8.360 nan 0.000 0.450 56 I N 0.611 121.220 120.570 0.066 0.000 2.315 56 I HA -0.235 3.936 4.170 0.001 0.000 0.248 56 I C 2.310 178.453 176.117 0.043 0.000 1.117 56 I CA 0.785 62.110 61.300 0.041 0.000 1.404 56 I CB -0.275 37.730 38.000 0.009 0.000 1.071 56 I HN 0.116 nan 8.210 nan 0.000 0.419 57 A N 0.826 123.676 122.820 0.051 0.000 1.883 57 A HA -0.200 4.121 4.320 0.001 0.000 0.217 57 A C 2.394 180.001 177.584 0.039 0.000 1.186 57 A CA 2.307 54.370 52.037 0.043 0.000 0.624 57 A CB -1.081 17.947 19.000 0.046 0.000 0.822 57 A HN 0.365 nan 8.150 nan 0.000 0.444 58 V N -2.129 117.812 119.914 0.044 0.000 2.548 58 V HA -0.125 3.995 4.120 0.001 0.000 0.249 58 V C 2.204 178.321 176.094 0.037 0.000 1.055 58 V CA 1.651 63.974 62.300 0.039 0.000 1.065 58 V CB -0.881 30.969 31.823 0.046 0.000 0.681 58 V HN 0.477 nan 8.190 nan 0.000 0.462 59 I N 0.302 120.897 120.570 0.042 0.000 2.202 59 I HA -0.166 4.005 4.170 0.001 0.000 0.242 59 I C 3.076 179.213 176.117 0.034 0.000 1.091 59 I CA 1.809 63.133 61.300 0.040 0.000 1.368 59 I CB -0.354 37.675 38.000 0.047 0.000 1.058 59 I HN 0.204 nan 8.210 nan 0.000 0.410 60 R N 0.243 120.763 120.500 0.032 0.000 2.073 60 R HA -0.138 4.202 4.340 0.001 0.000 0.234 60 R C 2.360 178.674 176.300 0.023 0.000 1.134 60 R CA 1.476 57.592 56.100 0.027 0.000 0.952 60 R CB -0.294 30.021 30.300 0.024 0.000 0.850 60 R HN 0.324 nan 8.270 nan 0.000 0.433 61 M N -0.154 119.460 119.600 0.023 0.000 2.117 61 M HA -0.113 4.367 4.480 0.001 0.000 0.262 61 M C 2.494 178.805 176.300 0.018 0.000 1.065 61 M CA 1.671 56.983 55.300 0.020 0.000 1.114 61 M CB -0.237 32.375 32.600 0.021 0.000 1.361 61 M HN 0.261 nan 8.290 nan 0.000 0.408 62 A N -0.621 122.211 122.820 0.020 0.000 1.930 62 A HA -0.165 4.156 4.320 0.001 0.000 0.217 62 A C 2.225 179.819 177.584 0.016 0.000 1.175 62 A CA 1.495 53.543 52.037 0.017 0.000 0.627 62 A CB -1.174 17.837 19.000 0.018 0.000 0.815 62 A HN 0.603 nan 8.150 nan 0.000 0.443 63 C N -0.921 118.390 119.300 0.018 0.000 2.435 63 C HA -0.042 4.419 4.460 0.001 0.000 0.279 63 C C 2.595 177.593 174.990 0.013 0.000 1.321 63 C CA 1.130 60.158 59.018 0.016 0.000 1.752 63 C CB -1.065 26.686 27.740 0.019 0.000 1.959 63 C HN 0.751 nan 8.230 nan 0.000 0.500 64 E N 0.832 121.041 120.200 0.014 0.000 2.107 64 E HA -0.111 4.239 4.350 0.001 0.000 0.191 64 E C 2.230 178.837 176.600 0.011 0.000 0.982 64 E CA 1.058 57.465 56.400 0.012 0.000 0.809 64 E CB -0.107 29.601 29.700 0.012 0.000 0.756 64 E HN 0.600 nan 8.360 nan 0.000 0.459 65 A N 0.572 123.399 122.820 0.012 0.000 1.969 65 A HA -0.076 4.245 4.320 0.001 0.000 0.218 65 A C 1.997 179.587 177.584 0.011 0.000 1.169 65 A CA 0.837 52.881 52.037 0.012 0.000 0.635 65 A CB -0.234 18.774 19.000 0.013 0.000 0.810 65 A HN 0.265 nan 8.150 nan 0.000 0.445 66 L N -1.841 119.388 121.223 0.011 0.000 2.513 66 L HA 0.237 4.578 4.340 0.001 0.000 0.222 66 L C 1.572 178.447 176.870 0.008 0.000 1.096 66 L CA 0.504 55.350 54.840 0.010 0.000 0.857 66 L CB -0.129 41.936 42.059 0.010 0.000 1.026 66 L HN 0.529 nan 8.230 nan 0.000 0.469 67 G N 1.448 110.253 108.800 0.008 0.000 2.225 67 G HA2 -0.251 3.710 3.960 0.001 0.000 0.264 67 G HA3 -0.251 3.710 3.960 0.001 0.000 0.264 67 G C -0.007 174.896 174.900 0.005 0.000 1.060 67 G CA 0.451 45.555 45.100 0.006 0.000 0.833 67 G HN 0.536 nan 8.290 nan 0.000 0.498 68 Q N -1.627 118.177 119.800 0.006 0.000 2.423 68 Q HA 0.692 5.033 4.340 0.001 0.000 0.278 68 Q C 0.566 176.570 176.000 0.006 0.000 1.097 68 Q CA -0.545 55.261 55.803 0.005 0.000 0.809 68 Q CB 1.669 30.410 28.738 0.004 0.000 1.391 68 Q HN 0.185 nan 8.270 nan 0.000 0.428 69 E N 0.842 121.044 120.200 0.003 0.000 2.158 69 E HA 0.002 4.353 4.350 0.001 0.000 0.191 69 E C -0.215 176.391 176.600 0.010 0.000 0.982 69 E CA 0.510 56.913 56.400 0.005 0.000 0.823 69 E CB 0.563 30.261 29.700 -0.003 0.000 0.766 69 E HN 0.440 nan 8.360 nan 0.000 0.468 70 R N -0.267 120.235 120.500 0.003 0.000 2.873 70 R HA 0.482 4.823 4.340 0.001 0.000 0.264 70 R C -0.416 175.883 176.300 -0.002 0.000 1.026 70 R CA -0.707 55.393 56.100 -0.000 0.000 1.002 70 R CB 1.310 31.599 30.300 -0.018 0.000 1.174 70 R HN 0.019 nan 8.270 nan 0.000 0.488 71 L N 2.418 123.637 121.223 -0.006 0.000 2.892 71 L HA 0.306 4.647 4.340 0.001 0.000 0.251 71 L C -2.128 174.738 176.870 -0.007 0.000 1.339 71 L CA -1.692 53.148 54.840 -0.000 0.000 0.900 71 L CB 0.899 42.965 42.059 0.011 0.000 1.246 71 L HN 0.251 nan 8.230 nan 0.000 0.524 72 P HA 0.036 nan 4.420 nan 0.000 0.265 72 P C 0.984 178.294 177.300 0.016 0.000 1.193 72 P CA 1.105 64.200 63.100 -0.008 0.000 0.765 72 P CB 1.332 33.028 31.700 -0.006 0.000 0.823 73 G N 1.490 110.310 108.800 0.033 0.000 2.234 73 G HA2 -0.204 3.757 3.960 0.001 0.000 0.260 73 G HA3 -0.204 3.757 3.960 0.001 0.000 0.260 73 G C 0.384 175.308 174.900 0.040 0.000 0.987 73 G CA 0.183 45.307 45.100 0.040 0.000 0.625 73 G HN 0.906 nan 8.290 nan 0.000 0.532 74 A N 0.066 122.905 122.820 0.033 0.000 2.322 74 A HA 0.621 4.942 4.320 0.001 0.000 0.269 74 A C -0.164 177.449 177.584 0.048 0.000 1.094 74 A CA 0.091 52.147 52.037 0.031 0.000 0.807 74 A CB 0.548 19.561 19.000 0.023 0.000 1.047 74 A HN 0.237 nan 8.150 nan 0.000 0.487 75 D N 0.555 120.988 120.400 0.056 0.000 2.350 75 D HA 0.492 5.132 4.640 0.001 0.000 0.245 75 D C -1.072 175.285 176.300 0.095 0.000 1.036 75 D CA -0.045 54.008 54.000 0.089 0.000 0.848 75 D CB 2.098 42.989 40.800 0.153 0.000 1.307 75 D HN 0.416 nan 8.370 nan 0.000 0.469 76 L N 2.120 123.389 121.223 0.078 0.000 2.356 76 L HA 0.394 4.735 4.340 0.001 0.000 0.277 76 L C -1.569 175.363 176.870 0.102 0.000 0.996 76 L CA -0.743 54.171 54.840 0.124 0.000 0.822 76 L CB 0.912 43.034 42.059 0.105 0.000 1.256 76 L HN 0.260 nan 8.230 nan 0.000 0.413 77 Y N 4.167 124.536 120.300 0.116 0.000 2.335 77 Y HA 0.634 5.184 4.550 0.001 0.000 0.338 77 Y C -0.178 175.804 175.900 0.137 0.000 0.977 77 Y CA -0.616 57.581 58.100 0.161 0.000 1.114 77 Y CB 2.029 40.539 38.460 0.083 0.000 1.182 77 Y HN 0.285 nan 8.280 nan 0.000 0.463 78 V N 2.836 122.927 119.914 0.295 0.000 2.925 78 V HA 0.311 4.432 4.120 0.001 0.000 0.311 78 V C 0.627 176.849 176.094 0.213 0.000 1.104 78 V CA -0.227 62.197 62.300 0.206 0.000 0.954 78 V CB 2.315 34.226 31.823 0.146 0.000 1.022 78 V HN 0.927 nan 8.190 nan 0.000 0.427 79 T N 3.460 118.101 114.554 0.146 0.000 2.951 79 T HA 0.076 4.427 4.350 0.001 0.000 0.268 79 T C 0.320 175.098 174.700 0.130 0.000 1.073 79 T CA 1.193 63.373 62.100 0.134 0.000 1.134 79 T CB -0.080 68.838 68.868 0.084 0.000 0.884 79 T HN 0.557 nan 8.240 nan 0.000 0.479 80 L N 0.989 122.260 121.223 0.079 0.000 2.370 80 L HA 0.490 4.831 4.340 0.001 0.000 0.266 80 L C -0.373 176.422 176.870 -0.124 0.000 1.002 80 L CA -1.081 53.770 54.840 0.018 0.000 0.818 80 L CB 2.134 44.177 42.059 -0.027 0.000 1.325 80 L HN 0.208 nan 8.230 nan 0.000 0.418 81 E N 4.746 124.747 120.200 -0.332 0.000 2.652 81 E HA 0.032 4.383 4.350 0.001 0.000 0.255 81 E C -2.148 174.180 176.600 -0.455 0.000 0.952 81 E CA -1.067 54.794 56.400 -0.900 0.000 0.947 81 E CB 0.494 29.719 29.700 -0.791 0.000 0.912 81 E HN 0.394 nan 8.360 nan 0.000 0.489 82 P HA -0.073 nan 4.420 nan 0.000 0.267 82 P C -0.262 176.933 177.300 -0.174 0.000 1.200 82 P CA -0.303 62.690 63.100 -0.179 0.000 0.772 82 P CB 0.368 32.010 31.700 -0.096 0.000 0.855 83 C N 0.858 120.102 119.300 -0.092 0.000 2.574 83 C HA 0.267 4.728 4.460 0.001 0.000 0.335 83 C C 2.077 176.980 174.990 -0.145 0.000 1.493 83 C CA 0.111 59.076 59.018 -0.088 0.000 2.217 83 C CB -0.560 27.187 27.740 0.011 0.000 2.056 83 C HN 0.598 nan 8.230 nan 0.000 0.607 84 T N 0.912 115.371 114.554 -0.159 0.000 2.720 84 T HA -0.240 4.111 4.350 0.001 0.000 0.268 84 T C 1.740 176.256 174.700 -0.307 0.000 1.037 84 T CA 2.311 64.263 62.100 -0.246 0.000 1.144 84 T CB -0.424 68.324 68.868 -0.200 0.000 0.864 84 T HN 0.784 nan 8.240 nan 0.000 0.444 85 M N 0.447 119.916 119.600 -0.219 0.000 2.086 85 M HA -0.115 4.366 4.480 0.001 0.000 0.261 85 M C 2.189 178.355 176.300 -0.222 0.000 1.067 85 M CA 1.677 56.840 55.300 -0.229 0.000 1.116 85 M CB -0.450 32.021 32.600 -0.215 0.000 1.348 85 M HN 0.300 nan 8.290 nan 0.000 0.407 86 C N 0.641 119.851 119.300 -0.149 0.000 2.440 86 C HA 0.025 4.485 4.460 0.001 0.000 0.278 86 C C 3.020 177.954 174.990 -0.094 0.000 1.295 86 C CA 0.820 59.787 59.018 -0.086 0.000 1.738 86 C CB -1.493 26.251 27.740 0.007 0.000 1.987 86 C HN 0.749 nan 8.230 nan 0.000 0.492 87 A N 0.803 123.528 122.820 -0.158 0.000 1.908 87 A HA -0.013 4.308 4.320 0.001 0.000 0.218 87 A C 2.363 179.889 177.584 -0.096 0.000 1.181 87 A CA 2.214 54.177 52.037 -0.124 0.000 0.627 87 A CB -0.886 17.889 19.000 -0.375 0.000 0.818 87 A HN 0.574 nan 8.150 nan 0.000 0.445 88 A N -0.244 122.284 122.820 -0.487 0.000 1.898 88 A HA 0.184 4.505 4.320 0.001 0.000 0.216 88 A C 2.517 179.645 177.584 -0.761 0.000 1.181 88 A CA 2.059 53.637 52.037 -0.766 0.000 0.620 88 A CB -1.041 17.398 19.000 -0.934 0.000 0.819 88 A HN 1.091 nan 8.150 nan 0.000 0.442 89 A N -0.105 122.473 122.820 -0.403 0.000 1.933 89 A HA -0.087 4.234 4.320 0.001 0.000 0.218 89 A C 2.094 179.653 177.584 -0.043 0.000 1.175 89 A CA 1.513 53.452 52.037 -0.164 0.000 0.628 89 A CB -0.617 18.361 19.000 -0.038 0.000 0.814 89 A HN 0.504 nan 8.150 nan 0.000 0.444 90 I N -0.720 119.854 120.570 0.008 0.000 2.286 90 I HA -0.214 3.957 4.170 0.001 0.000 0.248 90 I C 2.837 179.016 176.117 0.102 0.000 1.115 90 I CA 1.439 62.796 61.300 0.095 0.000 1.392 90 I CB -0.183 37.934 38.000 0.196 0.000 1.065 90 I HN 0.436 nan 8.210 nan 0.000 0.418 91 S N 0.792 116.571 115.700 0.131 0.000 2.345 91 S HA -0.153 4.318 4.470 0.001 0.000 0.220 91 S C 2.024 176.747 174.600 0.205 0.000 1.031 91 S CA 1.310 59.626 58.200 0.194 0.000 0.996 91 S CB -0.259 63.125 63.200 0.306 0.000 0.882 91 S HN 0.290 nan 8.310 nan 0.000 0.445 92 F N 2.092 122.124 119.950 0.136 0.000 2.161 92 F HA 0.113 4.640 4.527 0.001 0.000 0.300 92 F C 2.657 178.453 175.800 -0.007 0.000 1.089 92 F CA 0.344 58.384 58.000 0.067 0.000 1.282 92 F CB -1.469 37.570 39.000 0.064 0.000 1.010 92 F HN 0.314 nan 8.300 nan 0.000 0.485 93 A N -0.530 122.393 122.820 0.172 0.000 2.206 93 A HA 0.005 4.325 4.320 0.001 0.000 0.211 93 A C 0.992 178.550 177.584 -0.043 0.000 1.158 93 A CA 0.234 52.309 52.037 0.063 0.000 0.761 93 A CB -0.346 18.692 19.000 0.062 0.000 0.801 93 A HN 0.259 nan 8.150 nan 0.000 0.473 94 R N -1.529 118.876 120.500 -0.158 0.000 3.651 94 R HA -0.141 4.200 4.340 0.001 0.000 0.292 94 R C -0.271 175.927 176.300 -0.171 0.000 1.161 94 R CA 0.541 56.353 56.100 -0.480 0.000 0.787 94 R CB -3.021 27.022 30.300 -0.429 0.000 1.249 94 R HN 0.448 nan 8.270 nan 0.000 0.476 95 I N 1.194 121.744 120.570 -0.032 0.000 2.775 95 I HA -0.096 4.075 4.170 0.001 0.000 0.290 95 I C 2.269 178.430 176.117 0.073 0.000 1.203 95 I CA 0.697 62.012 61.300 0.026 0.000 1.433 95 I CB 0.357 38.375 38.000 0.031 0.000 1.354 95 I HN 0.236 nan 8.210 nan 0.000 0.579 96 R N 5.989 126.528 120.500 0.065 0.000 2.055 96 R HA 0.057 4.398 4.340 0.001 0.000 0.226 96 R C 0.188 176.501 176.300 0.022 0.000 1.135 96 R CA 0.932 57.074 56.100 0.069 0.000 0.959 96 R CB 0.417 30.757 30.300 0.068 0.000 0.854 96 R HN 0.588 nan 8.270 nan 0.000 0.431 97 R N 0.266 120.782 120.500 0.027 0.000 2.628 97 R HA 0.343 4.684 4.340 0.001 0.000 0.288 97 R C -1.693 174.575 176.300 -0.053 0.000 0.980 97 R CA -0.874 55.213 56.100 -0.021 0.000 0.891 97 R CB 2.174 32.501 30.300 0.045 0.000 1.188 97 R HN 0.030 nan 8.270 nan 0.000 0.450 98 L N 2.840 123.983 121.223 -0.133 0.000 2.325 98 L HA 0.491 4.832 4.340 0.001 0.000 0.281 98 L C -1.741 175.045 176.870 -0.140 0.000 1.004 98 L CA -0.428 54.391 54.840 -0.036 0.000 0.823 98 L CB 0.931 43.047 42.059 0.096 0.000 1.236 98 L HN 0.486 nan 8.230 nan 0.000 0.415 99 Y N 5.634 125.862 120.300 -0.120 0.000 2.364 99 Y HA 0.643 5.194 4.550 0.001 0.000 0.340 99 Y C -0.661 175.295 175.900 0.094 0.000 0.975 99 Y CA -0.439 57.590 58.100 -0.119 0.000 1.089 99 Y CB 1.568 39.738 38.460 -0.483 0.000 1.192 99 Y HN 0.612 nan 8.280 nan 0.000 0.454 100 Y N -0.816 119.592 120.300 0.180 0.000 2.597 100 Y HA 0.814 5.365 4.550 0.001 0.000 0.340 100 Y C 0.232 176.216 175.900 0.139 0.000 1.097 100 Y CA -1.410 56.780 58.100 0.149 0.000 1.037 100 Y CB 1.013 39.534 38.460 0.101 0.000 1.305 100 Y HN 0.599 nan 8.280 nan 0.000 0.463 101 G N 1.128 110.147 108.800 0.366 0.000 2.583 101 G HA2 0.385 4.346 3.960 0.001 0.000 0.215 101 G HA3 0.385 4.346 3.960 0.001 0.000 0.215 101 G C 0.088 175.145 174.900 0.261 0.000 1.481 101 G CA 0.049 45.289 45.100 0.234 0.000 0.948 101 G HN 1.045 nan 8.290 nan 0.000 0.511 102 A N -0.420 122.540 122.820 0.232 0.000 2.322 102 A HA 0.579 4.900 4.320 0.001 0.000 0.269 102 A C 0.219 177.945 177.584 0.235 0.000 1.094 102 A CA -0.270 51.877 52.037 0.184 0.000 0.807 102 A CB 0.478 19.540 19.000 0.102 0.000 1.047 102 A HN 0.373 nan 8.150 nan 0.000 0.487 103 Q N 0.453 120.366 119.800 0.188 0.000 2.306 103 Q HA 0.247 4.588 4.340 0.001 0.000 0.241 103 Q C -1.124 174.900 176.000 0.040 0.000 0.948 103 Q CA -0.011 55.885 55.803 0.156 0.000 0.886 103 Q CB 1.430 30.248 28.738 0.134 0.000 1.227 103 Q HN 0.706 nan 8.270 nan 0.000 0.457 104 D N 1.839 122.227 120.400 -0.020 0.000 2.412 104 D HA 0.201 4.842 4.640 0.001 0.000 0.276 104 D C -1.850 174.428 176.300 -0.037 0.000 1.196 104 D CA -1.917 52.059 54.000 -0.040 0.000 0.905 104 D CB 0.926 41.678 40.800 -0.080 0.000 1.081 104 D HN 0.143 nan 8.370 nan 0.000 0.502 105 P HA -0.127 nan 4.420 nan 0.000 0.225 105 P C 0.825 178.111 177.300 -0.023 0.000 1.148 105 P CA 0.718 63.809 63.100 -0.015 0.000 0.779 105 P CB 0.629 32.327 31.700 -0.003 0.000 0.780 106 K N -0.591 119.793 120.400 -0.025 0.000 2.098 106 K HA 0.101 4.422 4.320 0.001 0.000 0.203 106 K C 2.055 178.634 176.600 -0.034 0.000 1.051 106 K CA 1.457 57.728 56.287 -0.026 0.000 0.957 106 K CB -0.218 32.268 32.500 -0.023 0.000 0.738 106 K HN 0.170 nan 8.250 nan 0.000 0.447 107 G N 0.429 109.202 108.800 -0.045 0.000 3.815 107 G HA2 0.166 4.127 3.960 0.001 0.000 0.265 107 G HA3 0.166 4.127 3.960 0.001 0.000 0.265 107 G C 0.262 175.117 174.900 -0.074 0.000 1.026 107 G CA -0.157 44.912 45.100 -0.052 0.000 0.868 107 G HN 0.259 nan 8.290 nan 0.000 0.476 108 G N -0.495 108.253 108.800 -0.087 0.000 2.636 108 G HA2 0.498 4.459 3.960 0.001 0.000 0.246 108 G HA3 0.498 4.459 3.960 0.001 0.000 0.246 108 G C 0.577 175.398 174.900 -0.130 0.000 1.216 108 G CA 0.474 45.498 45.100 -0.127 0.000 0.854 108 G HN 0.808 nan 8.290 nan 0.000 0.572 109 A N 0.718 123.432 122.820 -0.177 0.000 2.661 109 A HA 0.495 4.816 4.320 0.001 0.000 0.278 109 A C 1.195 178.624 177.584 -0.259 0.000 1.090 109 A CA 0.255 52.178 52.037 -0.191 0.000 0.969 109 A CB 0.402 19.270 19.000 -0.220 0.000 1.240 109 A HN 0.469 nan 8.150 nan 0.000 0.578 110 V N -0.651 119.125 119.914 -0.230 0.000 2.695 110 V HA 0.068 4.189 4.120 0.001 0.000 0.230 110 V C 2.067 178.131 176.094 -0.050 0.000 1.110 110 V CA 1.081 63.259 62.300 -0.203 0.000 1.159 110 V CB -0.395 31.401 31.823 -0.044 0.000 0.875 110 V HN 0.368 nan 8.190 nan 0.000 0.502 111 E N 0.509 120.732 120.200 0.037 0.000 2.250 111 E HA 0.148 4.498 4.350 0.001 0.000 0.192 111 E C 0.995 177.600 176.600 0.008 0.000 0.986 111 E CA 0.268 56.700 56.400 0.054 0.000 0.849 111 E CB 0.297 30.071 29.700 0.123 0.000 0.797 111 E HN 0.464 nan 8.360 nan 0.000 0.482 112 S N -0.753 114.936 115.700 -0.018 0.000 2.730 112 S HA 0.530 5.001 4.470 0.001 0.000 0.284 112 S C 0.915 175.484 174.600 -0.052 0.000 1.153 112 S CA -0.227 57.955 58.200 -0.031 0.000 0.995 112 S CB 1.395 64.572 63.200 -0.038 0.000 1.058 112 S HN 0.368 nan 8.310 nan 0.000 0.552 113 G N 0.584 109.358 108.800 -0.043 0.000 2.651 113 G HA2 -0.344 3.617 3.960 0.001 0.000 0.315 113 G HA3 -0.344 3.617 3.960 0.001 0.000 0.315 113 G C 1.086 175.963 174.900 -0.040 0.000 1.258 113 G CA 1.051 46.124 45.100 -0.045 0.000 1.002 113 G HN 1.606 nan 8.290 nan 0.000 0.551 114 V N -1.449 118.439 119.914 -0.044 0.000 3.078 114 V HA 0.216 4.336 4.120 0.001 0.000 0.265 114 V C 1.395 177.479 176.094 -0.016 0.000 1.122 114 V CA 2.103 64.391 62.300 -0.019 0.000 1.141 114 V CB -0.965 30.858 31.823 -0.000 0.000 0.735 114 V HN 0.941 nan 8.190 nan 0.000 0.498 115 R N -1.275 119.193 120.500 -0.054 0.000 3.158 115 R HA -0.255 4.086 4.340 0.001 0.000 0.244 115 R C 0.675 176.926 176.300 -0.082 0.000 0.900 115 R CA 0.725 56.779 56.100 -0.077 0.000 0.618 115 R CB -2.289 27.984 30.300 -0.045 0.000 1.061 115 R HN 0.597 nan 8.270 nan 0.000 0.471 116 F N 0.572 120.333 119.950 -0.315 0.000 2.115 116 F HA -0.244 4.283 4.527 0.001 0.000 0.300 116 F C 1.718 177.425 175.800 -0.156 0.000 1.092 116 F CA 1.971 59.792 58.000 -0.298 0.000 1.245 116 F CB -0.238 38.507 39.000 -0.425 0.000 0.995 116 F HN 0.307 nan 8.300 nan 0.000 0.481 117 F N -1.123 118.728 119.950 -0.166 0.000 2.546 117 F HA -0.126 4.402 4.527 0.001 0.000 0.298 117 F C 2.088 177.740 175.800 -0.247 0.000 1.120 117 F CA 0.567 58.414 58.000 -0.254 0.000 1.456 117 F CB -0.431 38.502 39.000 -0.112 0.000 1.088 117 F HN -0.134 nan 8.300 nan 0.000 0.572 118 S N -1.224 114.437 115.700 -0.066 0.000 2.540 118 S HA 0.084 4.555 4.470 0.001 0.000 0.218 118 S C 0.488 175.017 174.600 -0.118 0.000 0.977 118 S CA -0.227 57.929 58.200 -0.072 0.000 0.918 118 S CB 0.031 63.205 63.200 -0.042 0.000 0.806 118 S HN 0.098 nan 8.310 nan 0.000 0.496 119 Q N 1.004 120.678 119.800 -0.211 0.000 2.222 119 Q HA 0.340 4.680 4.340 0.001 0.000 0.252 119 Q C -2.072 173.797 176.000 -0.217 0.000 0.926 119 Q CA -2.416 53.271 55.803 -0.193 0.000 0.899 119 Q CB 0.332 28.963 28.738 -0.178 0.000 1.250 119 Q HN -0.044 nan 8.270 nan 0.000 0.441 120 P HA -0.131 nan 4.420 nan 0.000 0.218 120 P C 0.942 178.163 177.300 -0.131 0.000 1.148 120 P CA 1.518 64.570 63.100 -0.080 0.000 0.822 120 P CB 0.181 31.870 31.700 -0.018 0.000 0.784 121 T N -4.892 109.567 114.554 -0.158 0.000 3.160 121 T HA -0.005 4.346 4.350 0.001 0.000 0.257 121 T C 0.819 175.209 174.700 -0.516 0.000 1.147 121 T CA -0.153 61.830 62.100 -0.194 0.000 1.064 121 T CB -1.346 67.554 68.868 0.053 0.000 0.949 121 T HN 0.091 nan 8.240 nan 0.000 0.526 122 C N 3.030 121.928 119.300 -0.670 0.000 2.307 122 C HA 0.431 4.891 4.460 0.001 0.000 0.340 122 C C 1.103 175.789 174.990 -0.506 0.000 1.275 122 C CA -0.764 57.790 59.018 -0.773 0.000 1.811 122 C CB -0.507 26.514 27.740 -1.199 0.000 2.372 122 C HN 0.554 nan 8.230 nan 0.000 0.531 123 H N 3.995 123.115 119.070 0.083 0.000 2.594 123 H HA 0.278 4.835 4.556 0.001 0.000 0.279 123 H C 0.055 175.470 175.328 0.146 0.000 1.042 123 H CA 0.240 56.348 56.048 0.100 0.000 1.177 123 H CB -0.114 29.732 29.762 0.140 0.000 1.524 123 H HN 0.777 nan 8.280 nan 0.000 0.537 124 H N 0.176 119.288 119.070 0.071 0.000 3.163 124 H HA 0.477 5.034 4.556 0.002 0.000 0.322 124 H C -1.668 173.603 175.328 -0.096 0.000 1.047 124 H CA -0.407 55.651 56.048 0.017 0.000 1.418 124 H CB 1.434 31.238 29.762 0.070 0.000 2.016 124 H HN 0.177 nan 8.280 nan 0.000 0.454 125 A N 6.604 129.154 122.820 -0.450 0.000 2.355 125 A HA 0.662 4.983 4.320 0.001 0.000 0.317 125 A C -2.693 174.539 177.584 -0.587 0.000 1.094 125 A CA -1.465 50.239 52.037 -0.555 0.000 0.764 125 A CB 1.543 20.307 19.000 -0.395 0.000 1.230 125 A HN 0.471 nan 8.150 nan 0.000 0.448 126 P HA 0.347 nan 4.420 nan 0.000 0.281 126 P C -1.171 175.915 177.300 -0.357 0.000 1.264 126 P CA -0.413 62.462 63.100 -0.376 0.000 0.824 126 P CB 0.906 32.414 31.700 -0.321 0.000 1.092 127 D N 0.135 120.398 120.400 -0.227 0.000 2.351 127 D HA 0.222 4.862 4.640 0.001 0.000 0.251 127 D C -0.173 175.911 176.300 -0.360 0.000 1.137 127 D CA 0.105 53.946 54.000 -0.265 0.000 0.879 127 D CB 1.021 41.741 40.800 -0.133 0.000 1.181 127 D HN -0.001 nan 8.370 nan 0.000 0.448 128 V N 3.359 122.980 119.914 -0.488 0.000 2.435 128 V HA 0.311 4.432 4.120 0.001 0.000 0.290 128 V C -0.813 174.800 176.094 -0.802 0.000 1.030 128 V CA -0.661 61.382 62.300 -0.429 0.000 0.881 128 V CB 0.877 32.638 31.823 -0.102 0.000 0.983 128 V HN 0.373 nan 8.190 nan 0.000 0.445 129 Y N 2.383 122.447 120.300 -0.392 0.000 2.346 129 Y HA 0.602 5.152 4.550 0.001 0.000 0.332 129 Y C 0.414 176.058 175.900 -0.426 0.000 0.985 129 Y CA -0.561 57.319 58.100 -0.367 0.000 1.112 129 Y CB 2.201 40.398 38.460 -0.438 0.000 1.170 129 Y HN 0.692 nan 8.280 nan 0.000 0.447 130 S N 0.399 115.895 115.700 -0.340 0.000 2.648 130 S HA 0.819 5.290 4.470 0.001 0.000 0.305 130 S C 0.685 175.160 174.600 -0.208 0.000 1.094 130 S CA -0.293 57.551 58.200 -0.593 0.000 0.983 130 S CB 1.793 64.497 63.200 -0.827 0.000 1.101 130 S HN 1.479 nan 8.310 nan 0.000 0.514 131 G N -0.238 108.479 108.800 -0.139 0.000 2.176 131 G HA2 -0.168 3.793 3.960 0.001 0.000 0.232 131 G HA3 -0.168 3.793 3.960 0.001 0.000 0.232 131 G C -0.170 174.758 174.900 0.047 0.000 0.986 131 G CA -0.160 44.936 45.100 -0.007 0.000 0.643 131 G HN 0.681 nan 8.290 nan 0.000 0.522 132 L N 0.779 122.048 121.223 0.077 0.000 2.433 132 L HA 0.502 4.843 4.340 0.001 0.000 0.275 132 L C 1.711 178.648 176.870 0.111 0.000 1.128 132 L CA 1.407 56.319 54.840 0.120 0.000 0.875 132 L CB -0.321 41.855 42.059 0.196 0.000 1.171 132 L HN 1.510 nan 8.230 nan 0.000 0.463 133 A N 2.968 125.838 122.820 0.083 0.000 2.745 133 A HA -0.257 4.063 4.320 0.001 0.000 0.296 133 A C 1.766 179.394 177.584 0.072 0.000 1.500 133 A CA 1.222 53.301 52.037 0.069 0.000 0.766 133 A CB -1.788 17.254 19.000 0.070 0.000 1.030 133 A HN 0.901 nan 8.150 nan 0.000 0.489 134 E N 0.789 121.031 120.200 0.070 0.000 2.070 134 E HA -0.262 4.089 4.350 0.001 0.000 0.197 134 E C 2.245 178.879 176.600 0.057 0.000 1.004 134 E CA 2.137 58.581 56.400 0.072 0.000 0.805 134 E CB -0.203 29.535 29.700 0.063 0.000 0.744 134 E HN 1.225 nan 8.360 nan 0.000 0.451 135 S N 0.454 116.181 115.700 0.045 0.000 2.353 135 S HA -0.247 4.224 4.470 0.001 0.000 0.222 135 S C 1.891 176.511 174.600 0.034 0.000 1.035 135 S CA 1.533 59.754 58.200 0.035 0.000 1.025 135 S CB -0.540 62.677 63.200 0.028 0.000 0.902 135 S HN 0.358 nan 8.310 nan 0.000 0.440 136 E N 1.302 121.523 120.200 0.035 0.000 2.072 136 E HA -0.062 4.289 4.350 0.001 0.000 0.191 136 E C 2.418 179.040 176.600 0.036 0.000 0.985 136 E CA 1.287 57.706 56.400 0.032 0.000 0.801 136 E CB -0.274 29.444 29.700 0.031 0.000 0.750 136 E HN 0.578 nan 8.360 nan 0.000 0.452 137 S N 0.857 116.586 115.700 0.050 0.000 2.368 137 S HA -0.167 4.304 4.470 0.001 0.000 0.225 137 S C 2.122 176.749 174.600 0.044 0.000 1.030 137 S CA 1.112 59.345 58.200 0.055 0.000 0.999 137 S CB -0.151 63.099 63.200 0.083 0.000 0.844 137 S HN 0.375 nan 8.310 nan 0.000 0.459 138 A N 1.084 123.931 122.820 0.044 0.000 1.968 138 A HA -0.031 4.290 4.320 0.001 0.000 0.217 138 A C 1.972 179.570 177.584 0.023 0.000 1.169 138 A CA 1.335 53.392 52.037 0.034 0.000 0.638 138 A CB -0.462 18.560 19.000 0.037 0.000 0.812 138 A HN 0.577 nan 8.150 nan 0.000 0.446 139 E N 0.395 120.609 120.200 0.023 0.000 2.150 139 E HA -0.129 4.221 4.350 0.001 0.000 0.193 139 E C 1.355 177.963 176.600 0.014 0.000 0.985 139 E CA 1.308 57.719 56.400 0.017 0.000 0.814 139 E CB -0.211 29.499 29.700 0.017 0.000 0.752 139 E HN 0.787 nan 8.360 nan 0.000 0.466 140 I N -1.018 119.561 120.570 0.015 0.000 3.864 140 I HA 0.246 4.417 4.170 0.001 0.000 0.326 140 I C -0.301 175.820 176.117 0.006 0.000 1.444 140 I CA -0.518 60.788 61.300 0.010 0.000 1.195 140 I CB -0.380 37.627 38.000 0.012 0.000 1.124 140 I HN -0.012 nan 8.210 nan 0.000 0.407 141 L N 0.000 121.227 121.223 0.006 0.000 2.949 141 L HA 0.000 4.341 4.340 0.001 0.000 0.249 141 L CA 0.000 54.840 54.840 0.000 0.000 0.813 141 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502