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 2xnk_1_A DATA FIRST_RESID -1 DATA SEQUENCE GPXSRNDKEP FFVKFLKSSD NSKCFFKALE SIKEFQSEEY LQIITEEEAL DATA SEQUENCE KIKENDRSLY ICDPFSGVVF DHLKKLGCRI VGPQVVIFCX HHQRCVPRAE DATA SEQUENCE HPVYNXVXSD VTISCTSLEK EKREEVHKYV QXXGGRVYRD LNVSVTHLIA DATA SEQUENCE GEVGSKKYLV AANLKKPILL PSWIKTLWEK SQEKKITRYT DINXEDFKCP DATA SEQUENCE IFLGCIICVT GLCGLDRKEV QQLTVKHGGQ YXGQLKXNEC THLIVQEPKG DATA SEQUENCE QKYECAKRWN VHCVTTQWFF DSIEKGFCQD ESIYKTEPRP E 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 -1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 -1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 3 R N 2.810 123.340 120.500 0.050 0.000 2.317 3 R HA 0.271 4.599 4.340 -0.021 0.000 0.208 3 R C 0.116 176.424 176.300 0.013 0.000 0.914 3 R CA 0.103 56.229 56.100 0.044 0.000 1.060 3 R CB -1.113 29.256 30.300 0.115 0.000 1.015 3 R HN 0.697 nan 8.270 nan 0.000 0.498 4 N N 1.695 120.389 118.700 -0.010 0.000 2.513 4 N HA -0.044 4.683 4.740 -0.021 0.000 0.268 4 N C 0.054 175.562 175.510 -0.004 0.000 1.180 4 N CA -0.021 53.029 53.050 -0.002 0.000 0.948 4 N CB 0.858 39.349 38.487 0.007 0.000 1.083 4 N HN -0.244 nan 8.380 nan 0.000 0.455 5 D N 0.665 121.073 120.400 0.013 0.000 2.263 5 D HA -0.090 4.538 4.640 -0.021 0.000 0.208 5 D C 0.065 176.376 176.300 0.018 0.000 0.971 5 D CA 1.216 55.223 54.000 0.012 0.000 0.867 5 D CB 0.116 40.926 40.800 0.018 0.000 0.929 5 D HN 0.619 nan 8.370 nan 0.000 0.492 6 K N 1.230 121.653 120.400 0.038 0.000 2.202 6 K HA 0.142 4.450 4.320 -0.021 0.000 0.264 6 K C 0.562 177.184 176.600 0.038 0.000 1.010 6 K CA -0.482 55.842 56.287 0.062 0.000 0.940 6 K CB 1.278 33.854 32.500 0.126 0.000 0.983 6 K HN 0.006 nan 8.250 nan 0.000 0.475 7 E N 3.021 123.254 120.200 0.053 0.000 2.459 7 E HA -0.025 4.313 4.350 -0.021 0.000 0.264 7 E C -1.911 174.699 176.600 0.016 0.000 1.055 7 E CA -1.290 55.131 56.400 0.035 0.000 0.957 7 E CB 0.348 30.090 29.700 0.071 0.000 0.952 7 E HN 0.259 nan 8.360 nan 0.000 0.448 8 P HA 0.019 nan 4.420 nan 0.000 0.268 8 P C -0.964 176.370 177.300 0.056 0.000 1.204 8 P CA 0.495 63.481 63.100 -0.190 0.000 0.768 8 P CB 0.046 31.546 31.700 -0.334 0.000 0.842 9 F N -0.039 119.983 119.950 0.120 0.000 2.631 9 F HA 0.655 5.169 4.527 -0.021 0.000 0.328 9 F C -0.767 175.128 175.800 0.157 0.000 1.067 9 F CA -1.729 56.359 58.000 0.148 0.000 0.969 9 F CB 0.924 39.971 39.000 0.078 0.000 1.332 9 F HN 0.044 nan 8.300 nan 0.000 0.490 10 F N 1.767 121.941 119.950 0.375 0.000 2.420 10 F HA 0.552 5.068 4.527 -0.018 0.000 0.352 10 F C -0.356 175.579 175.800 0.225 0.000 1.108 10 F CA -0.584 57.542 58.000 0.210 0.000 1.162 10 F CB 1.415 40.446 39.000 0.052 0.000 1.118 10 F HN 0.249 nan 8.300 nan 0.000 0.510 11 V N 5.952 126.102 119.914 0.394 0.000 2.370 11 V HA 0.313 4.421 4.120 -0.021 0.000 0.283 11 V C -0.679 175.629 176.094 0.358 0.000 1.023 11 V CA -0.852 61.640 62.300 0.319 0.000 0.857 11 V CB 1.471 33.492 31.823 0.330 0.000 0.985 11 V HN 0.576 nan 8.190 nan 0.000 0.443 12 K N 5.877 126.393 120.400 0.194 0.000 2.507 12 K HA 0.522 4.830 4.320 -0.021 0.000 0.253 12 K C -1.005 175.792 176.600 0.328 0.000 0.969 12 K CA -0.309 56.150 56.287 0.287 0.000 0.908 12 K CB 1.559 34.154 32.500 0.159 0.000 1.127 12 K HN 0.406 nan 8.250 nan 0.000 0.437 13 F N 1.988 122.047 119.950 0.181 0.000 2.418 13 F HA 0.188 4.700 4.527 -0.024 0.000 0.341 13 F C 0.405 176.428 175.800 0.371 0.000 1.120 13 F CA -1.020 57.125 58.000 0.241 0.000 1.232 13 F CB 0.663 39.712 39.000 0.080 0.000 1.175 13 F HN 0.283 nan 8.300 nan 0.000 0.569 14 L N 3.927 125.518 121.223 0.614 0.000 2.294 14 L HA 0.322 4.650 4.340 -0.021 0.000 0.283 14 L C -0.433 176.526 176.870 0.147 0.000 1.015 14 L CA -0.842 54.209 54.840 0.351 0.000 0.831 14 L CB 0.983 43.196 42.059 0.257 0.000 1.217 14 L HN 0.495 nan 8.230 nan 0.000 0.420 15 K N 2.484 122.934 120.400 0.083 0.000 2.184 15 K HA 0.184 4.491 4.320 -0.021 0.000 0.259 15 K C 1.134 177.678 176.600 -0.093 0.000 1.119 15 K CA 0.481 56.700 56.287 -0.114 0.000 0.991 15 K CB 0.384 32.888 32.500 0.007 0.000 1.522 15 K HN 0.826 nan 8.250 nan 0.000 0.405 16 S N 1.794 117.398 115.700 -0.160 0.000 2.387 16 S HA -0.142 4.316 4.470 -0.021 0.000 0.226 16 S C 1.135 175.697 174.600 -0.062 0.000 1.026 16 S CA 1.014 59.167 58.200 -0.078 0.000 0.972 16 S CB -0.363 62.794 63.200 -0.072 0.000 0.814 16 S HN 1.002 nan 8.310 nan 0.000 0.477 17 S N -0.429 115.211 115.700 -0.101 0.000 2.372 17 S HA -0.178 4.280 4.470 -0.021 0.000 0.257 17 S C 0.310 174.891 174.600 -0.032 0.000 1.282 17 S CA 0.778 58.955 58.200 -0.038 0.000 1.305 17 S CB -2.480 60.718 63.200 -0.004 0.000 1.614 17 S HN 0.551 nan 8.310 nan 0.000 0.631 18 D N 2.687 123.052 120.400 -0.059 0.000 2.369 18 D HA 0.174 4.802 4.640 -0.021 0.000 0.211 18 D C 0.493 176.762 176.300 -0.053 0.000 1.077 18 D CA 0.221 54.203 54.000 -0.029 0.000 0.842 18 D CB -0.167 40.628 40.800 -0.009 0.000 0.947 18 D HN 0.931 nan 8.370 nan 0.000 0.509 19 N N 1.253 119.850 118.700 -0.172 0.000 2.470 19 N HA 0.098 4.826 4.740 -0.021 0.000 0.268 19 N C 0.415 175.899 175.510 -0.043 0.000 1.136 19 N CA -0.166 52.711 53.050 -0.288 0.000 0.961 19 N CB 1.256 39.087 38.487 -1.095 0.000 1.067 19 N HN -0.169 nan 8.380 nan 0.000 0.468 20 S N 2.459 118.216 115.700 0.096 0.000 2.632 20 S HA 0.150 4.607 4.470 -0.021 0.000 0.267 20 S C 1.044 175.854 174.600 0.350 0.000 1.193 20 S CA -0.632 57.683 58.200 0.191 0.000 1.003 20 S CB 0.916 64.199 63.200 0.139 0.000 1.073 20 S HN 0.615 nan 8.310 nan 0.000 0.553 21 K N -0.195 120.386 120.400 0.302 0.000 2.057 21 K HA -0.037 4.271 4.320 -0.021 0.000 0.207 21 K C 2.233 179.036 176.600 0.339 0.000 1.049 21 K CA 1.425 57.923 56.287 0.351 0.000 0.931 21 K CB -0.995 31.609 32.500 0.173 0.000 0.714 21 K HN 0.569 nan 8.250 nan 0.000 0.440 22 C N 0.703 120.134 119.300 0.218 0.000 2.398 22 C HA -0.163 4.285 4.460 -0.021 0.000 0.279 22 C C 2.319 177.428 174.990 0.198 0.000 1.250 22 C CA 0.434 59.546 59.018 0.156 0.000 1.786 22 C CB -1.042 26.744 27.740 0.076 0.000 2.018 22 C HN 0.403 nan 8.230 nan 0.000 0.494 23 F N 0.801 120.806 119.950 0.091 0.000 2.051 23 F HA -0.106 4.411 4.527 -0.017 0.000 0.296 23 F C 1.973 177.783 175.800 0.016 0.000 1.122 23 F CA 1.882 59.891 58.000 0.016 0.000 1.201 23 F CB -0.619 38.286 39.000 -0.158 0.000 0.978 23 F HN 0.197 nan 8.300 nan 0.000 0.472 24 F N 0.721 120.842 119.950 0.285 0.000 2.171 24 F HA -0.167 4.346 4.527 -0.023 0.000 0.300 24 F C 2.307 178.134 175.800 0.044 0.000 1.090 24 F CA 1.473 59.554 58.000 0.136 0.000 1.293 24 F CB -0.823 38.266 39.000 0.148 0.000 1.013 24 F HN -0.135 nan 8.300 nan 0.000 0.486 25 K N 0.436 120.981 120.400 0.243 0.000 2.063 25 K HA -0.170 4.138 4.320 -0.021 0.000 0.208 25 K C 2.390 179.047 176.600 0.094 0.000 1.048 25 K CA 1.296 57.666 56.287 0.139 0.000 0.928 25 K CB -0.665 31.903 32.500 0.114 0.000 0.713 25 K HN 0.269 nan 8.250 nan 0.000 0.442 26 A N 1.870 124.739 122.820 0.082 0.000 1.883 26 A HA -0.181 4.126 4.320 -0.021 0.000 0.217 26 A C 2.217 179.872 177.584 0.119 0.000 1.186 26 A CA 1.309 53.409 52.037 0.105 0.000 0.624 26 A CB -0.728 18.330 19.000 0.097 0.000 0.822 26 A HN 0.275 nan 8.150 nan 0.000 0.444 27 L N -0.333 120.871 121.223 -0.032 0.000 1.989 27 L HA -0.221 4.107 4.340 -0.021 0.000 0.211 27 L C 2.589 179.380 176.870 -0.131 0.000 1.071 27 L CA 2.135 56.767 54.840 -0.347 0.000 0.749 27 L CB -0.418 41.261 42.059 -0.633 0.000 0.890 27 L HN 0.407 nan 8.230 nan 0.000 0.431 28 E N -0.061 120.122 120.200 -0.028 0.000 2.085 28 E HA -0.217 4.120 4.350 -0.021 0.000 0.194 28 E C 2.266 178.891 176.600 0.041 0.000 0.994 28 E CA 1.671 58.080 56.400 0.013 0.000 0.801 28 E CB -0.694 29.035 29.700 0.048 0.000 0.743 28 E HN 0.709 nan 8.360 nan 0.000 0.453 29 S N 0.515 116.257 115.700 0.071 0.000 2.461 29 S HA 0.020 4.477 4.470 -0.021 0.000 0.228 29 S C 2.089 176.787 174.600 0.164 0.000 1.005 29 S CA 0.321 58.589 58.200 0.114 0.000 0.942 29 S CB -0.266 63.000 63.200 0.109 0.000 0.776 29 S HN 0.218 nan 8.310 nan 0.000 0.514 30 I N 1.205 121.855 120.570 0.135 0.000 2.500 30 I HA -0.022 4.135 4.170 -0.021 0.000 0.252 30 I C 1.974 178.190 176.117 0.165 0.000 1.142 30 I CA 0.909 62.310 61.300 0.168 0.000 1.451 30 I CB -0.044 38.075 38.000 0.198 0.000 1.093 30 I HN 0.193 nan 8.210 nan 0.000 0.430 31 K N 0.570 121.018 120.400 0.079 0.000 2.360 31 K HA -0.149 4.159 4.320 -0.021 0.000 0.201 31 K C 1.512 178.124 176.600 0.020 0.000 1.046 31 K CA 0.755 57.059 56.287 0.028 0.000 0.945 31 K CB 0.013 32.503 32.500 -0.016 0.000 0.750 31 K HN 0.281 nan 8.250 nan 0.000 0.464 32 E N -0.390 119.852 120.200 0.070 0.000 2.478 32 E HA -0.076 4.262 4.350 -0.021 0.000 0.198 32 E C 0.418 176.787 176.600 -0.384 0.000 1.046 32 E CA 0.892 57.219 56.400 -0.121 0.000 0.870 32 E CB 0.175 29.820 29.700 -0.091 0.000 0.818 32 E HN 0.379 nan 8.360 nan 0.000 0.527 33 F N -1.048 118.873 119.950 -0.048 0.000 2.880 33 F HA 0.154 4.646 4.527 -0.058 0.000 0.328 33 F C 0.422 176.165 175.800 -0.096 0.000 1.146 33 F CA -0.313 57.648 58.000 -0.066 0.000 1.135 33 F CB 1.086 40.056 39.000 -0.051 0.000 1.151 33 F HN -0.295 nan 8.300 nan 0.000 0.523 34 Q N 0.548 120.378 119.800 0.050 0.000 2.305 34 Q HA 0.472 4.800 4.340 -0.021 0.000 0.271 34 Q C -0.425 175.535 176.000 -0.066 0.000 1.046 34 Q CA -0.991 54.790 55.803 -0.036 0.000 0.798 34 Q CB 2.433 31.167 28.738 -0.006 0.000 1.286 34 Q HN 0.221 nan 8.270 nan 0.000 0.435 35 S N 2.229 117.859 115.700 -0.117 0.000 2.510 35 S HA 0.028 4.485 4.470 -0.021 0.000 0.279 35 S C 1.215 175.804 174.600 -0.017 0.000 1.284 35 S CA -0.052 58.103 58.200 -0.075 0.000 1.059 35 S CB 0.908 64.042 63.200 -0.110 0.000 0.901 35 S HN 0.864 nan 8.310 nan 0.000 0.491 36 E N 2.499 122.693 120.200 -0.009 0.000 2.233 36 E HA -0.270 4.067 4.350 -0.021 0.000 0.199 36 E C 0.994 177.606 176.600 0.020 0.000 1.004 36 E CA 1.233 57.635 56.400 0.003 0.000 0.819 36 E CB 0.086 29.788 29.700 0.004 0.000 0.738 36 E HN 0.644 nan 8.360 nan 0.000 0.478 37 E N -0.143 120.086 120.200 0.047 0.000 2.051 37 E HA -0.183 4.155 4.350 -0.021 0.000 0.192 37 E C 1.477 177.942 176.600 -0.225 0.000 0.991 37 E CA 1.150 57.566 56.400 0.026 0.000 0.799 37 E CB -0.494 29.270 29.700 0.108 0.000 0.748 37 E HN 0.572 nan 8.360 nan 0.000 0.449 38 Y N 0.148 120.151 120.300 -0.495 0.000 2.496 38 Y HA 0.213 4.752 4.550 -0.017 0.000 0.313 38 Y C 0.823 176.304 175.900 -0.699 0.000 1.184 38 Y CA -0.433 57.066 58.100 -1.001 0.000 1.275 38 Y CB 0.240 38.320 38.460 -0.633 0.000 1.103 38 Y HN -0.081 nan 8.280 nan 0.000 0.513 39 L N 1.377 122.491 121.223 -0.182 0.000 2.353 39 L HA 0.395 4.722 4.340 -0.021 0.000 0.270 39 L C -0.652 176.350 176.870 0.220 0.000 1.003 39 L CA -0.408 54.469 54.840 0.061 0.000 0.862 39 L CB 0.939 43.012 42.059 0.024 0.000 1.221 39 L HN 0.080 nan 8.230 nan 0.000 0.430 40 Q N 3.435 123.500 119.800 0.441 0.000 2.195 40 Q HA 0.657 4.985 4.340 -0.021 0.000 0.250 40 Q C -1.260 174.911 176.000 0.286 0.000 0.988 40 Q CA -0.755 55.289 55.803 0.403 0.000 0.911 40 Q CB 2.196 31.180 28.738 0.410 0.000 1.258 40 Q HN 0.666 nan 8.270 nan 0.000 0.475 41 I N 2.342 123.043 120.570 0.217 0.000 2.569 41 I HA 0.419 4.576 4.170 -0.021 0.000 0.290 41 I C -0.896 175.338 176.117 0.195 0.000 1.088 41 I CA -0.575 60.862 61.300 0.229 0.000 1.047 41 I CB 1.790 39.893 38.000 0.171 0.000 1.237 41 I HN 0.540 nan 8.210 nan 0.000 0.421 42 I N 3.998 124.705 120.570 0.227 0.000 2.740 42 I HA 0.475 4.633 4.170 -0.021 0.000 0.303 42 I C -0.049 176.159 176.117 0.152 0.000 1.044 42 I CA -0.490 60.915 61.300 0.175 0.000 1.064 42 I CB 2.580 40.699 38.000 0.198 0.000 1.249 42 I HN 0.448 nan 8.210 nan 0.000 0.433 43 T N 1.676 116.294 114.554 0.106 0.000 2.937 43 T HA 0.211 4.548 4.350 -0.021 0.000 0.283 43 T C 0.940 175.680 174.700 0.066 0.000 1.012 43 T CA -0.518 61.629 62.100 0.077 0.000 0.997 43 T CB 1.537 70.438 68.868 0.056 0.000 1.136 43 T HN 0.574 nan 8.240 nan 0.000 0.551 44 E N 0.892 121.120 120.200 0.047 0.000 2.077 44 E HA -0.191 4.146 4.350 -0.021 0.000 0.193 44 E C 2.100 178.709 176.600 0.015 0.000 0.989 44 E CA 1.133 57.554 56.400 0.034 0.000 0.800 44 E CB 0.033 29.746 29.700 0.021 0.000 0.746 44 E HN 0.636 nan 8.360 nan 0.000 0.452 45 E N 2.109 122.315 120.200 0.010 0.000 2.077 45 E HA -0.243 4.094 4.350 -0.021 0.000 0.193 45 E C 1.672 178.274 176.600 0.003 0.000 0.989 45 E CA 1.358 57.755 56.400 -0.005 0.000 0.800 45 E CB -0.461 29.238 29.700 -0.001 0.000 0.746 45 E HN 0.432 nan 8.360 nan 0.000 0.452 46 E N 1.142 121.356 120.200 0.025 0.000 2.110 46 E HA -0.083 4.254 4.350 -0.021 0.000 0.193 46 E C 2.108 178.737 176.600 0.048 0.000 0.988 46 E CA 1.210 57.631 56.400 0.035 0.000 0.804 46 E CB -0.181 29.549 29.700 0.050 0.000 0.745 46 E HN 0.437 nan 8.360 nan 0.000 0.458 47 A N 1.177 124.032 122.820 0.058 0.000 1.968 47 A HA -0.069 4.238 4.320 -0.021 0.000 0.217 47 A C 2.159 179.802 177.584 0.098 0.000 1.169 47 A CA 0.727 52.805 52.037 0.070 0.000 0.638 47 A CB -0.379 18.661 19.000 0.067 0.000 0.812 47 A HN 0.111 nan 8.150 nan 0.000 0.446 48 L N -0.909 120.316 121.223 0.004 0.000 2.240 48 L HA -0.083 4.245 4.340 -0.021 0.000 0.211 48 L C 2.290 179.115 176.870 -0.074 0.000 1.106 48 L CA 0.965 55.696 54.840 -0.181 0.000 0.793 48 L CB -0.424 41.487 42.059 -0.246 0.000 0.927 48 L HN 0.318 nan 8.230 nan 0.000 0.446 49 K N 0.827 121.221 120.400 -0.009 0.000 2.211 49 K HA -0.055 4.252 4.320 -0.021 0.000 0.204 49 K C 0.722 177.348 176.600 0.043 0.000 1.047 49 K CA 0.802 57.093 56.287 0.006 0.000 0.935 49 K CB -0.147 32.357 32.500 0.007 0.000 0.728 49 K HN 0.305 nan 8.250 nan 0.000 0.452 50 I N 2.355 122.978 120.570 0.089 0.000 2.372 50 I HA -0.022 4.135 4.170 -0.021 0.000 0.298 50 I C 0.559 176.742 176.117 0.109 0.000 1.137 50 I CA 0.431 61.779 61.300 0.081 0.000 1.314 50 I CB 0.259 38.291 38.000 0.053 0.000 1.444 50 I HN -0.057 nan 8.210 nan 0.000 0.541 51 K N 5.243 125.684 120.400 0.069 0.000 2.437 51 K HA 0.285 4.592 4.320 -0.021 0.000 0.205 51 K C -0.056 176.552 176.600 0.014 0.000 1.026 51 K CA 0.108 56.439 56.287 0.073 0.000 1.153 51 K CB 0.420 32.951 32.500 0.051 0.000 0.863 51 K HN 0.617 nan 8.250 nan 0.000 0.502 52 E N 0.130 120.324 120.200 -0.010 0.000 2.449 52 E HA 0.118 4.455 4.350 -0.021 0.000 0.278 52 E C -1.384 175.195 176.600 -0.036 0.000 0.992 52 E CA -1.023 55.362 56.400 -0.024 0.000 0.807 52 E CB 1.148 30.844 29.700 -0.006 0.000 1.350 52 E HN -0.094 nan 8.360 nan 0.000 0.462 53 N N 1.532 120.213 118.700 -0.032 0.000 2.402 53 N HA -0.030 4.697 4.740 -0.021 0.000 0.259 53 N C 0.036 175.561 175.510 0.026 0.000 1.167 53 N CA 0.415 53.454 53.050 -0.017 0.000 0.949 53 N CB 0.497 38.967 38.487 -0.029 0.000 1.212 53 N HN 0.453 nan 8.380 nan 0.000 0.493 54 D N 3.165 123.613 120.400 0.080 0.000 2.312 54 D HA -0.053 4.575 4.640 -0.021 0.000 0.211 54 D C 0.201 176.535 176.300 0.057 0.000 0.964 54 D CA 0.449 54.500 54.000 0.086 0.000 0.877 54 D CB 0.166 41.057 40.800 0.151 0.000 0.924 54 D HN 0.658 nan 8.370 nan 0.000 0.515 55 R N -1.090 119.436 120.500 0.044 0.000 3.953 55 R HA -0.137 4.190 4.340 -0.021 0.000 0.340 55 R C -0.003 176.265 176.300 -0.053 0.000 1.195 55 R CA 0.742 56.838 56.100 -0.007 0.000 0.929 55 R CB -2.302 28.003 30.300 0.008 0.000 1.402 55 R HN 0.026 nan 8.270 nan 0.000 0.540 56 S N 0.241 115.898 115.700 -0.072 0.000 2.646 56 S HA 0.502 4.960 4.470 -0.021 0.000 0.276 56 S C -0.063 174.284 174.600 -0.421 0.000 1.222 56 S CA -0.850 57.230 58.200 -0.199 0.000 1.014 56 S CB 1.605 64.642 63.200 -0.271 0.000 0.991 56 S HN 0.227 nan 8.310 nan 0.000 0.533 57 L N 2.833 123.826 121.223 -0.383 0.000 2.265 57 L HA 0.434 4.762 4.340 -0.021 0.000 0.288 57 L C -1.646 175.013 176.870 -0.352 0.000 1.058 57 L CA -0.068 54.578 54.840 -0.324 0.000 0.809 57 L CB -0.290 41.630 42.059 -0.233 0.000 1.179 57 L HN 0.532 nan 8.230 nan 0.000 0.429 58 Y N 5.331 125.616 120.300 -0.025 0.000 2.342 58 Y HA 0.555 5.093 4.550 -0.020 0.000 0.334 58 Y C -0.264 175.617 175.900 -0.032 0.000 1.067 58 Y CA -0.619 57.477 58.100 -0.006 0.000 1.128 58 Y CB 1.391 39.852 38.460 0.001 0.000 1.200 58 Y HN 0.381 nan 8.280 nan 0.000 0.464 59 I N 3.526 124.123 120.570 0.044 0.000 2.390 59 I HA 0.343 4.500 4.170 -0.021 0.000 0.283 59 I C -1.069 175.152 176.117 0.174 0.000 1.016 59 I CA -0.495 60.759 61.300 -0.077 0.000 1.151 59 I CB 0.506 38.078 38.000 -0.713 0.000 1.293 59 I HN 0.558 nan 8.210 nan 0.000 0.458 60 C N 3.606 123.094 119.300 0.313 0.000 2.441 60 C HA 0.727 5.175 4.460 -0.021 0.000 0.318 60 C C -0.416 174.838 174.990 0.440 0.000 1.222 60 C CA -0.679 58.570 59.018 0.384 0.000 1.474 60 C CB 1.370 29.349 27.740 0.399 0.000 2.125 60 C HN 0.700 nan 8.230 nan 0.000 0.479 61 D N 2.356 122.952 120.400 0.328 0.000 2.855 61 D HA 0.585 5.212 4.640 -0.021 0.000 0.241 61 D C -2.699 173.702 176.300 0.169 0.000 1.277 61 D CA -0.819 53.356 54.000 0.293 0.000 0.918 61 D CB 2.032 42.976 40.800 0.241 0.000 1.462 61 D HN 0.202 nan 8.370 nan 0.000 0.559 62 P HA 0.286 nan 4.420 nan 0.000 0.278 62 P C -0.222 177.143 177.300 0.108 0.000 1.266 62 P CA -0.515 62.674 63.100 0.147 0.000 0.807 62 P CB 0.424 32.152 31.700 0.047 0.000 1.094 63 F N 0.645 120.386 119.950 -0.349 0.000 2.705 63 F HA 0.353 4.867 4.527 -0.021 0.000 0.355 63 F C 0.893 176.037 175.800 -1.094 0.000 1.172 63 F CA 0.543 57.889 58.000 -1.092 0.000 1.332 63 F CB -1.246 37.287 39.000 -0.779 0.000 1.621 63 F HN 0.048 nan 8.300 nan 0.000 0.605 64 S N -0.670 114.788 115.700 -0.404 0.000 2.587 64 S HA 0.732 5.189 4.470 -0.021 0.000 0.269 64 S C -0.423 174.237 174.600 0.101 0.000 1.154 64 S CA 0.009 58.177 58.200 -0.053 0.000 0.824 64 S CB 1.286 64.473 63.200 -0.022 0.000 1.118 64 S HN 0.914 nan 8.310 nan 0.000 0.462 65 G N 0.184 109.066 108.800 0.136 0.000 2.525 65 G HA2 -0.007 3.940 3.960 -0.021 0.000 0.685 65 G HA3 -0.007 3.940 3.960 -0.021 0.000 0.685 65 G C 0.633 175.611 174.900 0.130 0.000 1.290 65 G CA 0.215 45.382 45.100 0.113 0.000 0.915 65 G HN 1.834 nan 8.290 nan 0.000 0.548 66 V N -1.489 118.474 119.914 0.082 0.000 2.407 66 V HA -0.072 4.035 4.120 -0.021 0.000 0.248 66 V C 2.715 178.856 176.094 0.077 0.000 1.055 66 V CA 2.766 65.102 62.300 0.059 0.000 1.049 66 V CB -1.080 30.754 31.823 0.018 0.000 0.662 66 V HN 1.345 nan 8.190 nan 0.000 0.455 67 V N -0.209 119.761 119.914 0.094 0.000 2.453 67 V HA -0.116 3.992 4.120 -0.021 0.000 0.247 67 V C 2.340 178.497 176.094 0.105 0.000 1.048 67 V CA 2.351 64.712 62.300 0.102 0.000 1.049 67 V CB -1.015 30.864 31.823 0.094 0.000 0.672 67 V HN 0.599 nan 8.190 nan 0.000 0.457 68 F N 1.661 121.607 119.950 -0.007 0.000 2.128 68 F HA -0.105 4.409 4.527 -0.022 0.000 0.295 68 F C 2.222 177.969 175.800 -0.089 0.000 1.100 68 F CA 1.778 59.738 58.000 -0.067 0.000 1.260 68 F CB -0.358 38.612 39.000 -0.050 0.000 1.009 68 F HN 0.146 nan 8.300 nan 0.000 0.476 69 D N -0.490 119.903 120.400 -0.013 0.000 2.133 69 D HA -0.280 4.347 4.640 -0.021 0.000 0.195 69 D C 2.205 178.397 176.300 -0.181 0.000 0.997 69 D CA 1.829 55.760 54.000 -0.114 0.000 0.840 69 D CB -0.929 39.897 40.800 0.043 0.000 0.947 69 D HN 0.543 nan 8.370 nan 0.000 0.452 70 H N 1.065 120.023 119.070 -0.186 0.000 2.253 70 H HA -0.104 4.440 4.556 -0.021 0.000 0.296 70 H C 2.480 177.652 175.328 -0.260 0.000 1.074 70 H CA 1.263 57.202 56.048 -0.181 0.000 1.263 70 H CB -0.297 29.385 29.762 -0.134 0.000 1.363 70 H HN 0.058 nan 8.280 nan 0.000 0.489 71 L N 0.748 121.620 121.223 -0.585 0.000 2.013 71 L HA -0.232 4.095 4.340 -0.021 0.000 0.212 71 L C 2.937 179.463 176.870 -0.572 0.000 1.073 71 L CA 1.958 56.385 54.840 -0.689 0.000 0.753 71 L CB -0.517 41.162 42.059 -0.635 0.000 0.890 71 L HN 0.307 nan 8.230 nan 0.000 0.432 72 K N 0.592 120.607 120.400 -0.643 0.000 2.211 72 K HA -0.171 4.136 4.320 -0.021 0.000 0.203 72 K C 2.089 178.476 176.600 -0.356 0.000 1.050 72 K CA 1.148 57.093 56.287 -0.570 0.000 0.945 72 K CB 0.098 32.088 32.500 -0.851 0.000 0.732 72 K HN 0.226 nan 8.250 nan 0.000 0.451 73 K N 0.153 120.363 120.400 -0.317 0.000 2.148 73 K HA -0.105 4.202 4.320 -0.021 0.000 0.204 73 K C 1.808 178.296 176.600 -0.186 0.000 1.050 73 K CA 0.906 57.073 56.287 -0.200 0.000 0.942 73 K CB 0.039 32.457 32.500 -0.137 0.000 0.724 73 K HN 0.056 nan 8.250 nan 0.000 0.446 74 L N -0.583 120.488 121.223 -0.253 0.000 2.240 74 L HA 0.051 4.378 4.340 -0.021 0.000 0.211 74 L C 1.273 178.044 176.870 -0.165 0.000 1.106 74 L CA 1.401 56.116 54.840 -0.207 0.000 0.793 74 L CB -0.396 41.500 42.059 -0.272 0.000 0.927 74 L HN 0.422 nan 8.230 nan 0.000 0.446 75 G N -1.077 107.607 108.800 -0.193 0.000 2.165 75 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.226 75 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.226 75 G C 0.339 175.166 174.900 -0.122 0.000 1.035 75 G CA -0.071 44.942 45.100 -0.145 0.000 0.744 75 G HN 0.400 nan 8.290 nan 0.000 0.501 76 C N -0.637 118.576 119.300 -0.145 0.000 2.520 76 C HA 0.770 5.217 4.460 -0.021 0.000 0.376 76 C C 1.236 176.210 174.990 -0.025 0.000 1.268 76 C CA -1.502 57.484 59.018 -0.053 0.000 2.414 76 C CB 0.456 28.187 27.740 -0.015 0.000 2.521 76 C HN 0.580 nan 8.230 nan 0.000 0.618 77 R N 1.187 121.697 120.500 0.016 0.000 2.484 77 R HA 0.494 4.822 4.340 -0.021 0.000 0.293 77 R C -0.594 175.747 176.300 0.069 0.000 1.023 77 R CA 0.559 56.648 56.100 -0.017 0.000 1.037 77 R CB 0.066 30.303 30.300 -0.104 0.000 0.951 77 R HN 0.679 nan 8.270 nan 0.000 0.418 78 I N 3.530 124.127 120.570 0.045 0.000 2.619 78 I HA 0.357 4.515 4.170 -0.021 0.000 0.292 78 I C -0.534 175.704 176.117 0.202 0.000 1.100 78 I CA -1.072 60.296 61.300 0.113 0.000 1.043 78 I CB 2.089 40.096 38.000 0.012 0.000 1.239 78 I HN 0.318 nan 8.210 nan 0.000 0.420 79 V N 1.405 121.472 119.914 0.255 0.000 3.078 79 V HA 0.940 5.048 4.120 -0.021 0.000 0.311 79 V C -0.018 176.267 176.094 0.319 0.000 1.138 79 V CA -0.590 61.901 62.300 0.317 0.000 1.007 79 V CB 1.575 33.466 31.823 0.114 0.000 1.045 79 V HN 0.789 nan 8.190 nan 0.000 0.432 80 G N 0.863 109.741 108.800 0.129 0.000 2.476 80 G HA2 0.584 4.531 3.960 -0.021 0.000 0.286 80 G HA3 0.584 4.531 3.960 -0.021 0.000 0.286 80 G C -1.783 173.005 174.900 -0.186 0.000 1.177 80 G CA -1.373 43.629 45.100 -0.162 0.000 0.870 80 G HN 0.658 nan 8.290 nan 0.000 0.528 81 P HA -0.156 nan 4.420 nan 0.000 0.218 81 P C 1.502 178.741 177.300 -0.102 0.000 1.146 81 P CA 1.160 64.193 63.100 -0.112 0.000 0.813 81 P CB 0.270 31.961 31.700 -0.015 0.000 0.778 82 Q N -1.122 118.564 119.800 -0.190 0.000 2.172 82 Q HA -0.066 4.262 4.340 -0.021 0.000 0.200 82 Q C 2.081 178.056 176.000 -0.042 0.000 0.964 82 Q CA 0.966 56.692 55.803 -0.128 0.000 0.855 82 Q CB -1.421 27.181 28.738 -0.227 0.000 0.918 82 Q HN 0.116 nan 8.270 nan 0.000 0.444 83 V N -0.137 119.729 119.914 -0.082 0.000 2.261 83 V HA -0.256 3.851 4.120 -0.021 0.000 0.246 83 V C 2.121 178.271 176.094 0.094 0.000 1.047 83 V CA 1.549 63.851 62.300 0.003 0.000 1.015 83 V CB -0.730 31.085 31.823 -0.013 0.000 0.642 83 V HN 0.192 nan 8.190 nan 0.000 0.446 84 V N -0.038 119.898 119.914 0.038 0.000 2.252 84 V HA -0.319 3.788 4.120 -0.021 0.000 0.249 84 V C 2.227 178.374 176.094 0.089 0.000 1.056 84 V CA 2.554 64.887 62.300 0.056 0.000 1.022 84 V CB -0.546 31.297 31.823 0.033 0.000 0.641 84 V HN 0.435 nan 8.190 nan 0.000 0.445 85 I N -0.871 119.753 120.570 0.090 0.000 2.151 85 I HA -0.321 3.836 4.170 -0.021 0.000 0.243 85 I C 2.329 178.537 176.117 0.152 0.000 1.080 85 I CA 2.304 63.663 61.300 0.098 0.000 1.339 85 I CB -0.438 37.603 38.000 0.070 0.000 1.039 85 I HN 0.355 nan 8.210 nan 0.000 0.409 86 F N 1.166 121.149 119.950 0.055 0.000 2.134 86 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 86 F C 1.934 177.855 175.800 0.201 0.000 1.097 86 F CA 0.588 58.684 58.000 0.161 0.000 1.264 86 F CB -0.101 38.957 39.000 0.097 0.000 1.001 86 F HN 0.056 nan 8.300 nan 0.000 0.479 90 H N 2.901 121.809 119.070 -0.271 0.000 2.539 90 H HA 0.132 4.676 4.556 -0.020 0.000 0.267 90 H C 0.182 175.358 175.328 -0.254 0.000 0.982 90 H CA 0.947 56.798 56.048 -0.329 0.000 1.146 90 H CB 0.464 29.921 29.762 -0.509 0.000 1.382 90 H HN 0.467 nan 8.280 nan 0.000 0.577 91 Q N 0.525 120.208 119.800 -0.196 0.000 2.468 91 Q HA -0.204 4.123 4.340 -0.021 0.000 0.289 91 Q C -0.296 175.630 176.000 -0.124 0.000 1.299 91 Q CA 0.482 56.163 55.803 -0.203 0.000 0.838 91 Q CB -1.391 27.282 28.738 -0.108 0.000 1.195 91 Q HN 0.624 nan 8.270 nan 0.000 0.456 92 R N -1.073 119.365 120.500 -0.102 0.000 2.795 92 R HA 0.712 5.039 4.340 -0.021 0.000 0.275 92 R C 0.241 176.528 176.300 -0.021 0.000 0.981 92 R CA -0.511 55.570 56.100 -0.032 0.000 0.917 92 R CB 1.056 31.369 30.300 0.023 0.000 1.202 92 R HN 0.285 nan 8.270 nan 0.000 0.469 93 C N 0.645 119.950 119.300 0.009 0.000 2.676 93 C HA 0.415 4.863 4.460 -0.021 0.000 0.416 93 C C 1.399 176.429 174.990 0.065 0.000 1.299 93 C CA -0.978 58.064 59.018 0.039 0.000 2.048 93 C CB -0.060 27.716 27.740 0.061 0.000 2.713 93 C HN 0.623 nan 8.230 nan 0.000 0.624 94 V N 1.370 121.334 119.914 0.084 0.000 2.673 94 V HA 0.375 4.482 4.120 -0.021 0.000 0.303 94 V C -1.408 174.708 176.094 0.037 0.000 1.046 94 V CA -1.005 61.338 62.300 0.071 0.000 1.126 94 V CB -0.657 31.209 31.823 0.070 0.000 0.934 94 V HN 0.971 nan 8.190 nan 0.000 0.487 95 P HA 0.182 nan 4.420 nan 0.000 0.269 95 P C -0.327 176.939 177.300 -0.056 0.000 1.209 95 P CA -0.374 62.718 63.100 -0.014 0.000 0.776 95 P CB 0.407 32.094 31.700 -0.022 0.000 0.876 96 R N 1.105 121.561 120.500 -0.073 0.000 2.449 96 R HA 0.417 4.744 4.340 -0.021 0.000 0.296 96 R C 0.070 176.280 176.300 -0.150 0.000 1.047 96 R CA -0.451 55.584 56.100 -0.109 0.000 1.018 96 R CB -0.155 30.090 30.300 -0.092 0.000 0.962 96 R HN 0.379 nan 8.270 nan 0.000 0.428 97 A N 3.913 126.643 122.820 -0.150 0.000 2.922 97 A HA 0.093 4.400 4.320 -0.021 0.000 0.298 97 A C 0.696 178.154 177.584 -0.210 0.000 1.588 97 A CA -0.660 51.270 52.037 -0.177 0.000 1.288 97 A CB -0.007 18.943 19.000 -0.083 0.000 1.130 97 A HN 0.907 nan 8.150 nan 0.000 0.557 98 E N 1.509 121.516 120.200 -0.322 0.000 2.110 98 E HA -0.109 4.228 4.350 -0.021 0.000 0.193 98 E C 0.480 176.994 176.600 -0.144 0.000 0.988 98 E CA 1.259 57.530 56.400 -0.215 0.000 0.804 98 E CB -0.080 29.505 29.700 -0.192 0.000 0.745 98 E HN 0.965 nan 8.360 nan 0.000 0.458 99 H N -1.831 117.229 119.070 -0.017 0.000 2.821 99 H HA 0.469 5.013 4.556 -0.021 0.000 0.373 99 H C -2.733 172.622 175.328 0.045 0.000 1.165 99 H CA -2.853 53.192 56.048 -0.006 0.000 1.154 99 H CB 0.879 30.641 29.762 -0.000 0.000 1.765 99 H HN -0.299 nan 8.280 nan 0.000 0.549 100 P HA -0.004 nan 4.420 nan 0.000 0.265 100 P C -0.450 177.166 177.300 0.527 0.000 1.193 100 P CA -0.108 63.137 63.100 0.242 0.000 0.765 100 P CB 0.605 32.337 31.700 0.054 0.000 0.823 101 V N 4.579 124.820 119.914 0.545 0.000 2.407 101 V HA 0.122 4.229 4.120 -0.021 0.000 0.291 101 V C 0.628 176.954 176.094 0.387 0.000 1.018 101 V CA -0.285 62.272 62.300 0.428 0.000 0.842 101 V CB 0.968 32.907 31.823 0.194 0.000 0.996 101 V HN 0.517 nan 8.190 nan 0.000 0.426 102 Y N 5.284 125.560 120.300 -0.039 0.000 2.220 102 Y HA 0.009 4.548 4.550 -0.018 0.000 0.291 102 Y C 1.117 176.893 175.900 -0.206 0.000 1.129 102 Y CA 1.671 59.472 58.100 -0.499 0.000 1.161 102 Y CB 0.400 38.509 38.460 -0.585 0.000 0.997 102 Y HN 0.912 nan 8.280 nan 0.000 0.522 108 D N 2.020 122.445 120.400 0.043 0.000 2.325 108 D HA 0.283 4.910 4.640 -0.021 0.000 0.234 108 D C -0.192 176.096 176.300 -0.019 0.000 1.122 108 D CA 0.418 54.456 54.000 0.063 0.000 0.850 108 D CB 0.656 41.563 40.800 0.179 0.000 0.921 108 D HN 0.243 nan 8.370 nan 0.000 0.513 109 V N 0.558 120.390 119.914 -0.137 0.000 2.435 109 V HA 0.337 4.445 4.120 -0.021 0.000 0.290 109 V C 0.425 176.508 176.094 -0.017 0.000 1.030 109 V CA -0.402 61.823 62.300 -0.125 0.000 0.881 109 V CB 2.067 33.671 31.823 -0.366 0.000 0.983 109 V HN -0.111 nan 8.190 nan 0.000 0.445 110 T N 6.310 120.910 114.554 0.076 0.000 2.833 110 T HA 0.584 4.921 4.350 -0.021 0.000 0.297 110 T C -0.263 174.512 174.700 0.124 0.000 1.015 110 T CA -0.154 61.982 62.100 0.060 0.000 0.963 110 T CB 0.667 69.589 68.868 0.090 0.000 0.955 110 T HN 0.648 nan 8.240 nan 0.000 0.449 111 I N 0.205 120.832 120.570 0.095 0.000 2.707 111 I HA 0.938 5.096 4.170 -0.021 0.000 0.309 111 I C -0.165 176.035 176.117 0.139 0.000 1.001 111 I CA -0.557 60.831 61.300 0.148 0.000 1.129 111 I CB 2.049 40.149 38.000 0.167 0.000 1.308 111 I HN 0.486 nan 8.210 nan 0.000 0.466 112 S N 2.966 118.760 115.700 0.156 0.000 2.588 112 S HA 0.732 5.190 4.470 -0.021 0.000 0.275 112 S C -1.061 173.634 174.600 0.158 0.000 1.130 112 S CA -0.499 57.798 58.200 0.161 0.000 0.855 112 S CB 1.434 64.720 63.200 0.144 0.000 1.116 112 S HN 0.855 nan 8.310 nan 0.000 0.472 113 C N 1.427 120.828 119.300 0.169 0.000 2.562 113 C HA 0.975 5.422 4.460 -0.021 0.000 0.332 113 C C 0.194 175.249 174.990 0.108 0.000 1.201 113 C CA -0.403 58.693 59.018 0.130 0.000 1.803 113 C CB 1.387 29.187 27.740 0.099 0.000 2.328 113 C HN 0.892 nan 8.230 nan 0.000 0.500 114 T N -0.160 114.453 114.554 0.098 0.000 2.932 114 T HA 0.457 4.795 4.350 -0.021 0.000 0.318 114 T C -0.375 174.378 174.700 0.088 0.000 1.265 114 T CA -0.064 62.096 62.100 0.100 0.000 1.036 114 T CB 1.013 69.961 68.868 0.133 0.000 1.209 114 T HN 0.998 nan 8.240 nan 0.000 0.484 115 S N 1.466 117.210 115.700 0.073 0.000 3.631 115 S HA -0.139 4.319 4.470 -0.021 0.000 0.366 115 S C -0.327 174.301 174.600 0.046 0.000 0.993 115 S CA 0.599 58.834 58.200 0.058 0.000 1.167 115 S CB -1.833 61.404 63.200 0.062 0.000 0.909 115 S HN 0.610 nan 8.310 nan 0.000 0.478 116 L N 0.420 121.660 121.223 0.029 0.000 2.401 116 L HA 0.452 4.780 4.340 -0.021 0.000 0.266 116 L C 0.557 177.423 176.870 -0.006 0.000 0.991 116 L CA -0.936 53.910 54.840 0.011 0.000 0.818 116 L CB 1.402 43.456 42.059 -0.007 0.000 1.321 116 L HN 0.160 nan 8.230 nan 0.000 0.413 117 E N 1.794 121.989 120.200 -0.008 0.000 2.508 117 E HA -0.114 4.224 4.350 -0.021 0.000 0.266 117 E C 0.500 177.077 176.600 -0.038 0.000 1.010 117 E CA 0.183 56.572 56.400 -0.017 0.000 0.955 117 E CB 0.866 30.556 29.700 -0.015 0.000 0.946 117 E HN 0.419 nan 8.360 nan 0.000 0.454 118 K N 2.680 123.059 120.400 -0.035 0.000 2.103 118 K HA -0.271 4.036 4.320 -0.021 0.000 0.207 118 K C 1.892 178.449 176.600 -0.072 0.000 1.048 118 K CA 1.864 58.123 56.287 -0.047 0.000 0.930 118 K CB 0.056 32.538 32.500 -0.031 0.000 0.716 118 K HN 0.580 nan 8.250 nan 0.000 0.444 119 E N 0.544 120.706 120.200 -0.064 0.000 2.150 119 E HA -0.236 4.102 4.350 -0.021 0.000 0.193 119 E C 1.887 178.421 176.600 -0.110 0.000 0.985 119 E CA 1.239 57.591 56.400 -0.080 0.000 0.814 119 E CB 0.092 29.757 29.700 -0.058 0.000 0.752 119 E HN 0.130 nan 8.360 nan 0.000 0.466 120 K N 1.057 121.400 120.400 -0.094 0.000 1.984 120 K HA -0.146 4.162 4.320 -0.021 0.000 0.209 120 K C 2.352 178.848 176.600 -0.174 0.000 1.046 120 K CA 1.489 57.713 56.287 -0.105 0.000 0.934 120 K CB -0.235 32.233 32.500 -0.053 0.000 0.717 120 K HN -0.023 nan 8.250 nan 0.000 0.438 121 R N 0.864 121.249 120.500 -0.191 0.000 2.094 121 R HA -0.218 4.109 4.340 -0.021 0.000 0.239 121 R C 1.966 177.947 176.300 -0.532 0.000 1.137 121 R CA 2.294 58.183 56.100 -0.352 0.000 0.943 121 R CB -0.335 29.799 30.300 -0.275 0.000 0.850 121 R HN 0.366 nan 8.270 nan 0.000 0.433 122 E N 0.033 120.040 120.200 -0.322 0.000 2.070 122 E HA -0.262 4.075 4.350 -0.021 0.000 0.197 122 E C 2.005 178.437 176.600 -0.280 0.000 1.004 122 E CA 1.713 57.970 56.400 -0.238 0.000 0.805 122 E CB -0.134 29.482 29.700 -0.140 0.000 0.744 122 E HN 0.493 nan 8.360 nan 0.000 0.451 123 E N 0.410 120.420 120.200 -0.316 0.000 2.153 123 E HA -0.162 4.176 4.350 -0.021 0.000 0.194 123 E C 2.077 178.345 176.600 -0.553 0.000 0.988 123 E CA 0.764 56.881 56.400 -0.472 0.000 0.811 123 E CB 0.227 29.675 29.700 -0.419 0.000 0.746 123 E HN 0.064 nan 8.360 nan 0.000 0.466 124 V N 0.992 120.695 119.914 -0.350 0.000 2.427 124 V HA -0.209 3.898 4.120 -0.021 0.000 0.248 124 V C 2.097 178.126 176.094 -0.108 0.000 1.051 124 V CA 1.791 63.970 62.300 -0.201 0.000 1.048 124 V CB -0.545 31.194 31.823 -0.140 0.000 0.666 124 V HN 0.380 nan 8.190 nan 0.000 0.456 125 H N 0.249 119.223 119.070 -0.161 0.000 2.353 125 H HA -0.124 4.419 4.556 -0.021 0.000 0.300 125 H C 2.248 177.446 175.328 -0.215 0.000 1.090 125 H CA 1.729 57.680 56.048 -0.163 0.000 1.327 125 H CB -0.265 29.407 29.762 -0.149 0.000 1.383 125 H HN 0.382 nan 8.280 nan 0.000 0.508 126 K N 0.057 120.366 120.400 -0.151 0.000 2.032 126 K HA -0.178 4.129 4.320 -0.021 0.000 0.209 126 K C 1.853 178.342 176.600 -0.185 0.000 1.048 126 K CA 1.337 57.493 56.287 -0.218 0.000 0.927 126 K CB -0.091 32.217 32.500 -0.319 0.000 0.712 126 K HN 0.125 nan 8.250 nan 0.000 0.441 127 Y N 0.517 120.649 120.300 -0.280 0.000 2.181 127 Y HA -0.173 4.364 4.550 -0.021 0.000 0.288 127 Y C 2.356 178.124 175.900 -0.220 0.000 1.146 127 Y CA 0.505 58.373 58.100 -0.386 0.000 1.164 127 Y CB -0.824 37.415 38.460 -0.369 0.000 0.982 127 Y HN -0.131 nan 8.280 nan 0.000 0.515 128 V N 0.075 119.997 119.914 0.013 0.000 2.307 128 V HA -0.244 3.864 4.120 -0.021 0.000 0.245 128 V C 1.336 177.411 176.094 -0.032 0.000 1.045 128 V CA 1.180 63.466 62.300 -0.023 0.000 1.024 128 V CB -0.600 31.216 31.823 -0.013 0.000 0.651 128 V HN 0.378 nan 8.190 nan 0.000 0.449 133 G N -0.061 108.723 108.800 -0.027 0.000 2.522 133 G HA2 0.638 4.586 3.960 -0.021 0.000 0.304 133 G HA3 0.638 4.586 3.960 -0.021 0.000 0.304 133 G C -0.238 174.637 174.900 -0.042 0.000 1.210 133 G CA -0.696 44.372 45.100 -0.053 0.000 0.960 133 G HN 0.262 nan 8.290 nan 0.000 0.497 134 R N -1.566 118.881 120.500 -0.088 0.000 2.758 134 R HA 0.637 4.965 4.340 -0.021 0.000 0.265 134 R C -1.298 174.864 176.300 -0.229 0.000 1.016 134 R CA -0.725 55.269 56.100 -0.177 0.000 1.040 134 R CB 2.291 32.428 30.300 -0.272 0.000 1.152 134 R HN 0.255 nan 8.270 nan 0.000 0.503 135 V N 2.574 122.279 119.914 -0.348 0.000 2.524 135 V HA 0.274 4.381 4.120 -0.021 0.000 0.297 135 V C -1.433 174.438 176.094 -0.371 0.000 1.035 135 V CA -0.747 61.364 62.300 -0.314 0.000 0.867 135 V CB 1.424 33.012 31.823 -0.392 0.000 1.004 135 V HN 0.641 nan 8.190 nan 0.000 0.426 136 Y N 3.917 124.180 120.300 -0.062 0.000 2.335 136 Y HA 0.399 4.936 4.550 -0.021 0.000 0.339 136 Y C 1.447 177.326 175.900 -0.035 0.000 0.987 136 Y CA -0.415 57.659 58.100 -0.044 0.000 1.140 136 Y CB 1.551 40.003 38.460 -0.013 0.000 1.173 136 Y HN 0.566 nan 8.280 nan 0.000 0.486 137 R N 1.028 121.599 120.500 0.118 0.000 2.096 137 R HA -0.151 4.177 4.340 -0.021 0.000 0.240 137 R C -0.455 175.907 176.300 0.103 0.000 1.139 137 R CA 1.570 57.722 56.100 0.087 0.000 0.952 137 R CB 0.050 30.387 30.300 0.062 0.000 0.854 137 R HN 0.699 nan 8.270 nan 0.000 0.436 138 D N -0.039 120.418 120.400 0.095 0.000 2.332 138 D HA 0.148 4.776 4.640 -0.021 0.000 0.252 138 D C -0.583 175.744 176.300 0.045 0.000 1.050 138 D CA -0.582 53.450 54.000 0.054 0.000 0.970 138 D CB 1.257 42.066 40.800 0.015 0.000 1.141 138 D HN -0.045 nan 8.370 nan 0.000 0.485 139 L N 1.681 122.915 121.223 0.018 0.000 2.395 139 L HA 0.354 4.682 4.340 -0.021 0.000 0.269 139 L C -0.363 176.465 176.870 -0.070 0.000 1.133 139 L CA 0.073 54.912 54.840 -0.000 0.000 0.812 139 L CB 0.265 42.326 42.059 0.004 0.000 1.125 139 L HN 0.656 nan 8.230 nan 0.000 0.452 140 N N 0.896 119.540 118.700 -0.092 0.000 3.020 140 N HA 0.251 4.979 4.740 -0.021 0.000 0.248 140 N C -0.055 175.402 175.510 -0.087 0.000 1.480 140 N CA -0.626 52.347 53.050 -0.129 0.000 0.874 140 N CB 0.811 39.148 38.487 -0.250 0.000 1.433 140 N HN 0.120 nan 8.380 nan 0.000 0.530 141 V N 0.145 120.010 119.914 -0.080 0.000 2.688 141 V HA -0.196 3.911 4.120 -0.021 0.000 0.256 141 V C 1.738 177.815 176.094 -0.027 0.000 1.084 141 V CA 2.175 64.444 62.300 -0.052 0.000 1.103 141 V CB -1.033 30.763 31.823 -0.046 0.000 0.688 141 V HN 0.770 nan 8.190 nan 0.000 0.480 142 S N -0.780 114.907 115.700 -0.022 0.000 2.423 142 S HA -0.035 4.423 4.470 -0.021 0.000 0.231 142 S C 0.943 175.603 174.600 0.101 0.000 1.014 142 S CA 0.296 58.529 58.200 0.056 0.000 0.965 142 S CB -0.197 63.079 63.200 0.126 0.000 0.785 142 S HN 0.362 nan 8.310 nan 0.000 0.495 143 V N 3.477 123.446 119.914 0.092 0.000 2.540 143 V HA 0.013 4.120 4.120 -0.021 0.000 0.297 143 V C 1.658 177.767 176.094 0.024 0.000 1.024 143 V CA 0.849 63.214 62.300 0.108 0.000 1.105 143 V CB 0.784 32.664 31.823 0.095 0.000 0.938 143 V HN 0.599 nan 8.190 nan 0.000 0.482 144 T N 1.265 115.840 114.554 0.034 0.000 3.040 144 T HA 0.145 4.483 4.350 -0.021 0.000 0.252 144 T C 0.342 174.781 174.700 -0.436 0.000 1.064 144 T CA 0.330 62.354 62.100 -0.126 0.000 1.110 144 T CB 0.025 68.904 68.868 0.019 0.000 0.921 144 T HN 0.726 nan 8.240 nan 0.000 0.480 145 H N -0.209 118.856 119.070 -0.009 0.000 2.947 145 H HA 0.637 5.180 4.556 -0.022 0.000 0.354 145 H C -1.635 173.688 175.328 -0.009 0.000 1.085 145 H CA -0.912 55.103 56.048 -0.055 0.000 1.253 145 H CB 1.544 31.255 29.762 -0.085 0.000 1.757 145 H HN 0.128 nan 8.280 nan 0.000 0.523 146 L N 3.655 124.912 121.223 0.056 0.000 2.289 146 L HA 0.476 4.804 4.340 -0.021 0.000 0.285 146 L C -1.099 175.821 176.870 0.084 0.000 1.049 146 L CA -0.556 54.322 54.840 0.063 0.000 0.804 146 L CB 0.561 42.625 42.059 0.008 0.000 1.195 146 L HN 0.542 nan 8.230 nan 0.000 0.428 147 I N 5.287 125.930 120.570 0.121 0.000 2.321 147 I HA 0.608 4.766 4.170 -0.021 0.000 0.291 147 I C 0.177 176.367 176.117 0.122 0.000 0.998 147 I CA -0.519 60.860 61.300 0.132 0.000 1.227 147 I CB 0.542 38.633 38.000 0.153 0.000 1.368 147 I HN 0.732 nan 8.210 nan 0.000 0.466 148 A N 3.914 126.812 122.820 0.130 0.000 2.386 148 A HA 0.756 5.063 4.320 -0.021 0.000 0.311 148 A C 0.704 178.362 177.584 0.124 0.000 1.068 148 A CA -0.239 51.884 52.037 0.142 0.000 0.743 148 A CB 1.599 20.725 19.000 0.209 0.000 1.258 148 A HN 0.799 nan 8.150 nan 0.000 0.429 149 G N 0.181 109.042 108.800 0.101 0.000 2.719 149 G HA2 0.428 4.375 3.960 -0.021 0.000 0.211 149 G HA3 0.428 4.375 3.960 -0.021 0.000 0.211 149 G C 0.318 175.267 174.900 0.082 0.000 1.140 149 G CA 0.392 45.543 45.100 0.086 0.000 0.790 149 G HN 0.707 nan 8.290 nan 0.000 0.529 150 E N -1.358 118.886 120.200 0.074 0.000 2.454 150 E HA 0.443 4.780 4.350 -0.021 0.000 0.279 150 E C -1.153 175.430 176.600 -0.029 0.000 1.029 150 E CA -0.947 55.480 56.400 0.044 0.000 0.831 150 E CB 2.549 32.273 29.700 0.041 0.000 1.405 150 E HN 0.089 nan 8.360 nan 0.000 0.463 151 V N -1.780 118.038 119.914 -0.160 0.000 2.973 151 V HA 0.904 5.011 4.120 -0.021 0.000 0.314 151 V C 0.680 176.435 176.094 -0.566 0.000 1.066 151 V CA 0.727 62.609 62.300 -0.696 0.000 1.021 151 V CB 0.843 32.304 31.823 -0.604 0.000 1.076 151 V HN 0.988 nan 8.190 nan 0.000 0.462 152 G N 1.648 109.906 108.800 -0.904 0.000 2.391 152 G HA2 -0.172 3.775 3.960 -0.021 0.000 0.204 152 G HA3 -0.172 3.775 3.960 -0.021 0.000 0.204 152 G C 0.549 175.466 174.900 0.028 0.000 1.012 152 G CA 0.458 45.432 45.100 -0.211 0.000 0.651 152 G HN 1.955 nan 8.290 nan 0.000 0.494 153 S N 1.045 116.778 115.700 0.054 0.000 2.580 153 S HA 0.426 4.883 4.470 -0.021 0.000 0.266 153 S C 1.432 176.149 174.600 0.196 0.000 1.354 153 S CA 0.772 59.052 58.200 0.134 0.000 1.008 153 S CB 1.391 64.666 63.200 0.124 0.000 0.898 153 S HN 0.241 nan 8.310 nan 0.000 0.555 154 K N 1.321 121.810 120.400 0.148 0.000 2.063 154 K HA -0.150 4.158 4.320 -0.021 0.000 0.208 154 K C 2.105 178.781 176.600 0.127 0.000 1.048 154 K CA 1.970 58.338 56.287 0.135 0.000 0.928 154 K CB -0.554 32.004 32.500 0.096 0.000 0.713 154 K HN 0.834 nan 8.250 nan 0.000 0.442 155 K N 0.040 120.513 120.400 0.121 0.000 2.057 155 K HA -0.193 4.114 4.320 -0.021 0.000 0.207 155 K C 2.209 178.868 176.600 0.099 0.000 1.049 155 K CA 1.202 57.545 56.287 0.093 0.000 0.931 155 K CB -0.393 32.161 32.500 0.089 0.000 0.714 155 K HN 0.103 nan 8.250 nan 0.000 0.440 156 Y N 1.158 121.476 120.300 0.030 0.000 2.151 156 Y HA -0.244 4.294 4.550 -0.020 0.000 0.284 156 Y C 1.551 177.436 175.900 -0.025 0.000 1.166 156 Y CA 1.865 59.975 58.100 0.017 0.000 1.163 156 Y CB -0.077 38.422 38.460 0.065 0.000 0.974 156 Y HN 0.029 nan 8.280 nan 0.000 0.511 157 L N -1.267 120.081 121.223 0.208 0.000 2.072 157 L HA -0.184 4.143 4.340 -0.021 0.000 0.205 157 L C 2.405 179.212 176.870 -0.105 0.000 1.079 157 L CA 0.860 55.757 54.840 0.095 0.000 0.752 157 L CB -0.733 41.486 42.059 0.266 0.000 0.906 157 L HN 0.111 nan 8.230 nan 0.000 0.436 158 V N 0.273 120.159 119.914 -0.047 0.000 2.255 158 V HA -0.337 3.771 4.120 -0.021 0.000 0.247 158 V C 2.810 178.805 176.094 -0.164 0.000 1.051 158 V CA 1.948 64.201 62.300 -0.078 0.000 1.018 158 V CB -0.909 30.895 31.823 -0.031 0.000 0.641 158 V HN 0.493 nan 8.190 nan 0.000 0.445 159 A N -0.093 122.614 122.820 -0.188 0.000 1.917 159 A HA -0.218 4.089 4.320 -0.021 0.000 0.219 159 A C 2.396 179.754 177.584 -0.377 0.000 1.182 159 A CA 2.469 54.363 52.037 -0.239 0.000 0.633 159 A CB -0.855 18.013 19.000 -0.220 0.000 0.819 159 A HN 0.625 nan 8.150 nan 0.000 0.448 160 A N -0.263 122.195 122.820 -0.602 0.000 1.930 160 A HA -0.154 4.153 4.320 -0.021 0.000 0.217 160 A C 1.929 179.036 177.584 -0.795 0.000 1.175 160 A CA 1.603 53.054 52.037 -0.975 0.000 0.627 160 A CB -0.534 17.363 19.000 -1.837 0.000 0.815 160 A HN 0.553 nan 8.150 nan 0.000 0.443 161 N N 0.133 118.533 118.700 -0.501 0.000 2.244 161 N HA -0.036 4.692 4.740 -0.021 0.000 0.183 161 N C 1.352 176.759 175.510 -0.173 0.000 1.016 161 N CA 1.045 53.952 53.050 -0.240 0.000 0.866 161 N CB -0.333 38.093 38.487 -0.102 0.000 0.980 161 N HN 0.500 nan 8.380 nan 0.000 0.430 162 L N 0.741 121.853 121.223 -0.185 0.000 2.599 162 L HA 0.114 4.442 4.340 -0.021 0.000 0.230 162 L C 0.297 177.078 176.870 -0.149 0.000 1.141 162 L CA 0.161 54.919 54.840 -0.136 0.000 0.877 162 L CB -0.272 41.715 42.059 -0.120 0.000 1.009 162 L HN 0.028 nan 8.230 nan 0.000 0.447 163 K N 0.466 120.745 120.400 -0.201 0.000 3.071 163 K HA -0.186 4.121 4.320 -0.021 0.000 0.265 163 K C -0.237 176.259 176.600 -0.173 0.000 1.060 163 K CA 0.756 56.934 56.287 -0.181 0.000 0.767 163 K CB -1.227 31.205 32.500 -0.113 0.000 1.241 163 K HN 0.371 nan 8.250 nan 0.000 0.486 164 K N 0.575 120.854 120.400 -0.203 0.000 2.118 164 K HA 0.274 4.581 4.320 -0.021 0.000 0.267 164 K C -2.451 174.024 176.600 -0.207 0.000 0.991 164 K CA -2.058 54.112 56.287 -0.195 0.000 0.916 164 K CB 0.736 33.131 32.500 -0.175 0.000 1.041 164 K HN -0.191 nan 8.250 nan 0.000 0.455 165 P HA 0.018 nan 4.420 nan 0.000 0.262 165 P C -0.829 176.381 177.300 -0.149 0.000 1.199 165 P CA 0.467 63.458 63.100 -0.183 0.000 0.763 165 P CB 0.229 31.800 31.700 -0.215 0.000 0.790 166 I N 4.740 125.231 120.570 -0.131 0.000 2.354 166 I HA 0.341 4.499 4.170 -0.021 0.000 0.286 166 I C 0.117 176.213 176.117 -0.035 0.000 1.007 166 I CA -0.423 60.828 61.300 -0.082 0.000 1.167 166 I CB 0.648 38.579 38.000 -0.116 0.000 1.320 166 I HN 0.072 nan 8.210 nan 0.000 0.458 167 L N 5.951 127.163 121.223 -0.019 0.000 2.309 167 L HA 0.611 4.939 4.340 -0.021 0.000 0.261 167 L C -0.405 176.528 176.870 0.106 0.000 1.021 167 L CA -1.033 53.803 54.840 -0.008 0.000 0.823 167 L CB 2.182 44.110 42.059 -0.218 0.000 1.366 167 L HN 0.403 nan 8.230 nan 0.000 0.423 168 L N 1.306 122.635 121.223 0.177 0.000 2.439 168 L HA 0.254 4.581 4.340 -0.021 0.000 0.261 168 L C -1.494 175.527 176.870 0.252 0.000 1.153 168 L CA -1.457 53.509 54.840 0.210 0.000 0.808 168 L CB 0.907 43.107 42.059 0.235 0.000 1.126 168 L HN 0.361 nan 8.230 nan 0.000 0.460 169 P HA -0.130 nan 4.420 nan 0.000 0.228 169 P C 1.317 178.740 177.300 0.203 0.000 1.151 169 P CA 0.828 64.037 63.100 0.181 0.000 0.770 169 P CB 0.123 31.896 31.700 0.121 0.000 0.786 170 S N -2.678 113.179 115.700 0.261 0.000 2.423 170 S HA -0.171 4.287 4.470 -0.021 0.000 0.231 170 S C 1.825 176.546 174.600 0.202 0.000 1.014 170 S CA 0.183 58.561 58.200 0.296 0.000 0.965 170 S CB -1.515 61.942 63.200 0.428 0.000 0.785 170 S HN 0.194 nan 8.310 nan 0.000 0.495 171 W N 2.645 123.876 121.300 -0.115 0.000 2.355 171 W HA -0.013 4.634 4.660 -0.022 0.000 0.309 171 W C 1.788 178.101 176.519 -0.343 0.000 1.206 171 W CA 0.944 57.925 57.345 -0.606 0.000 1.284 171 W CB -0.420 28.842 29.460 -0.330 0.000 1.145 171 W HN 0.154 nan 8.180 nan 0.000 0.502 172 I N 0.869 121.379 120.570 -0.100 0.000 2.179 172 I HA -0.255 3.902 4.170 -0.021 0.000 0.242 172 I C 2.227 178.267 176.117 -0.128 0.000 1.088 172 I CA 1.833 63.019 61.300 -0.190 0.000 1.357 172 I CB -1.778 36.240 38.000 0.030 0.000 1.051 172 I HN -0.015 nan 8.210 nan 0.000 0.409 173 K N 1.074 121.475 120.400 0.000 0.000 2.032 173 K HA -0.163 4.144 4.320 -0.021 0.000 0.209 173 K C 2.063 178.632 176.600 -0.050 0.000 1.048 173 K CA 2.086 58.383 56.287 0.017 0.000 0.927 173 K CB -0.379 32.187 32.500 0.110 0.000 0.712 173 K HN 0.228 nan 8.250 nan 0.000 0.441 174 T N 0.948 115.447 114.554 -0.091 0.000 2.821 174 T HA -0.029 4.309 4.350 -0.021 0.000 0.267 174 T C 1.668 176.254 174.700 -0.191 0.000 1.046 174 T CA 1.140 63.182 62.100 -0.096 0.000 1.139 174 T CB -0.121 68.709 68.868 -0.063 0.000 0.871 174 T HN 0.109 nan 8.240 nan 0.000 0.454 175 L N -0.105 120.923 121.223 -0.326 0.000 2.046 175 L HA -0.068 4.259 4.340 -0.021 0.000 0.208 175 L C 2.509 179.260 176.870 -0.199 0.000 1.077 175 L CA 1.317 55.959 54.840 -0.330 0.000 0.747 175 L CB -0.371 41.376 42.059 -0.520 0.000 0.896 175 L HN 0.511 nan 8.230 nan 0.000 0.432 176 W N 1.224 122.300 121.300 -0.374 0.000 2.476 176 W HA -0.123 4.524 4.660 -0.022 0.000 0.281 176 W C 1.985 178.319 176.519 -0.308 0.000 1.230 176 W CA 1.140 58.246 57.345 -0.399 0.000 1.287 176 W CB 0.116 29.156 29.460 -0.701 0.000 1.108 176 W HN 0.225 nan 8.180 nan 0.000 0.567 177 E N 0.527 120.580 120.200 -0.244 0.000 2.047 177 E HA -0.201 4.137 4.350 -0.021 0.000 0.191 177 E C 2.091 178.528 176.600 -0.271 0.000 0.987 177 E CA 1.260 57.508 56.400 -0.253 0.000 0.799 177 E CB -0.226 29.419 29.700 -0.092 0.000 0.752 177 E HN 0.172 nan 8.360 nan 0.000 0.449 178 K N 0.417 120.694 120.400 -0.204 0.000 2.365 178 K HA -0.017 4.290 4.320 -0.021 0.000 0.199 178 K C 2.211 178.683 176.600 -0.214 0.000 1.045 178 K CA 0.365 56.552 56.287 -0.166 0.000 0.962 178 K CB 0.056 32.493 32.500 -0.105 0.000 0.759 178 K HN -0.057 nan 8.250 nan 0.000 0.469 179 S N 1.006 116.518 115.700 -0.313 0.000 2.335 179 S HA -0.121 4.336 4.470 -0.021 0.000 0.217 179 S C 1.924 176.285 174.600 -0.399 0.000 1.032 179 S CA 0.954 58.946 58.200 -0.346 0.000 0.985 179 S CB 0.082 63.029 63.200 -0.422 0.000 0.896 179 S HN 0.203 nan 8.310 nan 0.000 0.445 180 Q N 0.968 120.400 119.800 -0.613 0.000 2.084 180 Q HA -0.067 4.260 4.340 -0.021 0.000 0.202 180 Q C 1.824 177.658 176.000 -0.275 0.000 0.978 180 Q CA 1.267 56.769 55.803 -0.502 0.000 0.844 180 Q CB -0.610 27.740 28.738 -0.647 0.000 0.898 180 Q HN 0.691 nan 8.270 nan 0.000 0.426 181 E N 0.856 120.911 120.200 -0.242 0.000 2.515 181 E HA -0.077 4.260 4.350 -0.021 0.000 0.201 181 E C -0.196 176.334 176.600 -0.116 0.000 1.071 181 E CA -0.101 56.210 56.400 -0.147 0.000 0.880 181 E CB 0.151 29.779 29.700 -0.120 0.000 0.828 181 E HN 0.113 nan 8.360 nan 0.000 0.540 182 K N -0.186 120.133 120.400 -0.135 0.000 3.069 182 K HA -0.243 4.064 4.320 -0.021 0.000 0.267 182 K C 0.413 176.967 176.600 -0.076 0.000 1.082 182 K CA 0.726 56.954 56.287 -0.098 0.000 0.782 182 K CB -1.489 30.969 32.500 -0.070 0.000 1.230 182 K HN 0.248 nan 8.250 nan 0.000 0.488 183 K N -0.178 120.172 120.400 -0.084 0.000 2.356 183 K HA 0.221 4.529 4.320 -0.021 0.000 0.195 183 K C 1.046 177.613 176.600 -0.056 0.000 1.037 183 K CA 0.263 56.515 56.287 -0.059 0.000 1.014 183 K CB 0.433 32.902 32.500 -0.052 0.000 0.815 183 K HN 0.292 nan 8.250 nan 0.000 0.507 184 I N -0.562 119.962 120.570 -0.077 0.000 2.608 184 I HA 0.089 4.246 4.170 -0.021 0.000 0.295 184 I C 0.125 176.201 176.117 -0.068 0.000 1.049 184 I CA -0.164 61.094 61.300 -0.070 0.000 1.063 184 I CB 2.457 40.402 38.000 -0.091 0.000 1.248 184 I HN -0.160 nan 8.210 nan 0.000 0.424 185 T N 4.194 118.722 114.554 -0.043 0.000 2.978 185 T HA 0.305 4.643 4.350 -0.021 0.000 0.248 185 T C 0.159 174.855 174.700 -0.006 0.000 1.018 185 T CA 0.080 62.169 62.100 -0.019 0.000 1.026 185 T CB 0.092 68.966 68.868 0.009 0.000 1.032 185 T HN 0.370 nan 8.240 nan 0.000 0.485 186 R N 0.122 120.609 120.500 -0.023 0.000 2.808 186 R HA 0.414 4.741 4.340 -0.021 0.000 0.272 186 R C 0.127 176.393 176.300 -0.057 0.000 0.995 186 R CA -1.095 54.990 56.100 -0.024 0.000 0.917 186 R CB 0.603 30.878 30.300 -0.041 0.000 1.217 186 R HN 0.200 nan 8.270 nan 0.000 0.471 187 Y N -0.731 119.528 120.300 -0.069 0.000 2.497 187 Y HA -0.016 4.520 4.550 -0.022 0.000 0.292 187 Y C 1.227 177.140 175.900 0.022 0.000 1.137 187 Y CA 1.455 59.490 58.100 -0.108 0.000 1.285 187 Y CB -0.445 37.921 38.460 -0.157 0.000 0.991 187 Y HN 0.515 nan 8.280 nan 0.000 0.556 188 T N -3.467 110.692 114.554 -0.659 0.000 3.160 188 T HA -0.020 4.317 4.350 -0.021 0.000 0.257 188 T C 0.891 175.514 174.700 -0.128 0.000 1.147 188 T CA 0.654 62.489 62.100 -0.442 0.000 1.064 188 T CB -0.274 68.298 68.868 -0.493 0.000 0.949 188 T HN 0.306 nan 8.240 nan 0.000 0.526 189 D N 2.143 122.492 120.400 -0.084 0.000 2.103 189 D HA 0.114 4.741 4.640 -0.021 0.000 0.199 189 D C 1.197 177.519 176.300 0.036 0.000 0.978 189 D CA 0.523 54.510 54.000 -0.023 0.000 0.829 189 D CB -0.211 40.570 40.800 -0.031 0.000 0.981 189 D HN 0.676 nan 8.370 nan 0.000 0.464 190 I N -0.827 119.786 120.570 0.072 0.000 2.662 190 I HA 0.226 4.384 4.170 -0.021 0.000 0.291 190 I C 0.579 176.846 176.117 0.251 0.000 1.046 190 I CA -0.861 60.538 61.300 0.165 0.000 1.361 190 I CB 0.753 38.856 38.000 0.173 0.000 1.429 190 I HN -0.285 nan 8.210 nan 0.000 0.558 194 D N 0.109 120.519 120.400 0.016 0.000 2.371 194 D HA -0.012 4.616 4.640 -0.021 0.000 0.221 194 D C 0.934 176.928 176.300 -0.509 0.000 0.986 194 D CA 0.778 54.623 54.000 -0.258 0.000 0.899 194 D CB -0.171 40.398 40.800 -0.385 0.000 0.902 194 D HN 0.188 nan 8.370 nan 0.000 0.530 195 F N -0.217 119.759 119.950 0.044 0.000 2.724 195 F HA 0.211 4.726 4.527 -0.020 0.000 0.310 195 F C 0.858 176.651 175.800 -0.013 0.000 1.107 195 F CA -0.905 57.126 58.000 0.052 0.000 1.218 195 F CB 0.401 39.482 39.000 0.135 0.000 1.042 195 F HN -0.377 nan 8.300 nan 0.000 0.540 196 K N 1.236 121.684 120.400 0.080 0.000 2.489 196 K HA 0.019 4.326 4.320 -0.021 0.000 0.278 196 K C -0.261 176.372 176.600 0.054 0.000 1.000 196 K CA 0.080 56.386 56.287 0.032 0.000 1.012 196 K CB 0.230 32.734 32.500 0.008 0.000 0.903 196 K HN 0.230 nan 8.250 nan 0.000 0.485 197 C N 7.956 127.293 119.300 0.062 0.000 2.566 197 C HA 0.373 4.821 4.460 -0.021 0.000 0.393 197 C C -2.106 172.934 174.990 0.083 0.000 1.309 197 C CA -1.947 57.128 59.018 0.095 0.000 1.801 197 C CB -0.658 27.164 27.740 0.138 0.000 2.493 197 C HN 0.695 nan 8.230 nan 0.000 0.575 198 P HA 0.061 nan 4.420 nan 0.000 0.264 198 P C 0.971 178.281 177.300 0.016 0.000 1.183 198 P CA 0.452 63.589 63.100 0.061 0.000 0.763 198 P CB 0.326 32.078 31.700 0.087 0.000 0.807 199 I N 1.413 121.911 120.570 -0.119 0.000 2.315 199 I HA -0.267 3.890 4.170 -0.021 0.000 0.251 199 I C 0.976 176.788 176.117 -0.510 0.000 1.125 199 I CA 1.737 62.791 61.300 -0.411 0.000 1.392 199 I CB -0.325 37.130 38.000 -0.908 0.000 1.065 199 I HN 0.337 nan 8.210 nan 0.000 0.424 200 F N -0.355 119.607 119.950 0.019 0.000 2.683 200 F HA 0.280 4.795 4.527 -0.020 0.000 0.306 200 F C 0.417 176.252 175.800 0.058 0.000 1.102 200 F CA -1.016 56.998 58.000 0.024 0.000 1.244 200 F CB -0.303 38.722 39.000 0.043 0.000 1.029 200 F HN -0.163 nan 8.300 nan 0.000 0.545 201 L N 1.293 122.624 121.223 0.180 0.000 2.640 201 L HA 0.283 4.610 4.340 -0.021 0.000 0.280 201 L C 1.276 178.225 176.870 0.132 0.000 1.229 201 L CA 1.216 56.141 54.840 0.142 0.000 0.919 201 L CB -0.147 41.977 42.059 0.108 0.000 1.168 201 L HN 0.558 nan 8.230 nan 0.000 0.496 202 G N 2.266 111.143 108.800 0.129 0.000 2.217 202 G HA2 -0.268 3.679 3.960 -0.021 0.000 0.246 202 G HA3 -0.268 3.679 3.960 -0.021 0.000 0.246 202 G C 0.433 175.423 174.900 0.150 0.000 0.990 202 G CA 0.022 45.193 45.100 0.117 0.000 0.627 202 G HN 0.790 nan 8.290 nan 0.000 0.522 203 C N 1.456 120.867 119.300 0.186 0.000 2.394 203 C HA 0.660 5.108 4.460 -0.021 0.000 0.362 203 C C 0.808 175.886 174.990 0.147 0.000 1.268 203 C CA -0.477 58.662 59.018 0.202 0.000 1.828 203 C CB -0.441 27.413 27.740 0.190 0.000 2.442 203 C HN 0.369 nan 8.230 nan 0.000 0.549 204 I N 5.376 126.032 120.570 0.145 0.000 2.328 204 I HA 0.397 4.555 4.170 -0.021 0.000 0.287 204 I C -0.113 176.037 176.117 0.056 0.000 1.012 204 I CA 0.110 61.455 61.300 0.074 0.000 1.195 204 I CB 0.509 38.538 38.000 0.047 0.000 1.350 204 I HN 0.494 nan 8.210 nan 0.000 0.464 205 I N 5.537 126.100 120.570 -0.012 0.000 2.359 205 I HA 0.412 4.569 4.170 -0.021 0.000 0.294 205 I C -0.355 175.646 176.117 -0.194 0.000 0.987 205 I CA -0.378 60.894 61.300 -0.047 0.000 1.225 205 I CB 1.515 39.470 38.000 -0.075 0.000 1.366 205 I HN 0.550 nan 8.210 nan 0.000 0.466 206 C N 5.227 124.442 119.300 -0.142 0.000 2.595 206 C HA 0.805 5.252 4.460 -0.021 0.000 0.338 206 C C 0.087 175.026 174.990 -0.085 0.000 1.219 206 C CA -0.506 58.393 59.018 -0.198 0.000 1.811 206 C CB 2.202 29.867 27.740 -0.125 0.000 2.313 206 C HN 0.507 nan 8.230 nan 0.000 0.499 207 V N 0.482 120.366 119.914 -0.049 0.000 3.078 207 V HA 0.874 4.981 4.120 -0.021 0.000 0.311 207 V C -0.284 175.820 176.094 0.017 0.000 1.138 207 V CA -0.118 62.189 62.300 0.010 0.000 1.007 207 V CB 2.497 34.358 31.823 0.063 0.000 1.045 207 V HN 1.001 nan 8.190 nan 0.000 0.432 208 T N 0.756 115.324 114.554 0.024 0.000 2.886 208 T HA 0.564 4.901 4.350 -0.021 0.000 0.330 208 T C 0.349 175.064 174.700 0.024 0.000 1.488 208 T CA 0.753 62.867 62.100 0.024 0.000 1.054 208 T CB 1.321 70.201 68.868 0.019 0.000 1.348 208 T HN 1.915 nan 8.240 nan 0.000 0.489 209 G N 1.808 110.620 108.800 0.020 0.000 2.155 209 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.257 209 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.257 209 G C -0.036 174.877 174.900 0.022 0.000 0.983 209 G CA 0.598 45.707 45.100 0.015 0.000 0.676 209 G HN 0.727 nan 8.290 nan 0.000 0.528 210 L N 0.582 121.822 121.223 0.029 0.000 2.334 210 L HA 0.519 4.846 4.340 -0.021 0.000 0.275 210 L C 1.856 178.745 176.870 0.031 0.000 1.036 210 L CA -0.903 53.959 54.840 0.036 0.000 0.807 210 L CB 1.322 43.408 42.059 0.045 0.000 1.231 210 L HN 0.488 nan 8.230 nan 0.000 0.438 211 C N 0.398 119.716 119.300 0.029 0.000 2.727 211 C HA 0.227 4.674 4.460 -0.021 0.000 0.401 211 C C 1.924 176.929 174.990 0.024 0.000 1.294 211 C CA -0.152 58.880 59.018 0.024 0.000 2.134 211 C CB 0.017 27.769 27.740 0.020 0.000 2.724 211 C HN 1.033 nan 8.230 nan 0.000 0.677 212 G N 0.852 109.663 108.800 0.019 0.000 2.469 212 G HA2 -0.214 3.734 3.960 -0.021 0.000 0.220 212 G HA3 -0.214 3.734 3.960 -0.021 0.000 0.220 212 G C 1.263 176.170 174.900 0.012 0.000 1.136 212 G CA 1.084 46.192 45.100 0.014 0.000 0.759 212 G HN 0.921 nan 8.290 nan 0.000 0.562 213 L N 0.128 121.361 121.223 0.017 0.000 2.027 213 L HA -0.045 4.283 4.340 -0.021 0.000 0.206 213 L C 2.387 179.280 176.870 0.038 0.000 1.074 213 L CA 1.747 56.600 54.840 0.021 0.000 0.745 213 L CB -0.201 41.870 42.059 0.020 0.000 0.898 213 L HN 0.086 nan 8.230 nan 0.000 0.433 214 D N -0.857 119.574 120.400 0.052 0.000 2.178 214 D HA -0.188 4.439 4.640 -0.021 0.000 0.202 214 D C 2.140 178.476 176.300 0.060 0.000 0.974 214 D CA 0.842 54.899 54.000 0.096 0.000 0.841 214 D CB -0.110 40.755 40.800 0.108 0.000 0.953 214 D HN 0.297 nan 8.370 nan 0.000 0.478 215 R N 0.988 121.501 120.500 0.022 0.000 2.066 215 R HA -0.141 4.187 4.340 -0.021 0.000 0.232 215 R C 2.060 178.302 176.300 -0.097 0.000 1.131 215 R CA 1.450 57.543 56.100 -0.012 0.000 0.955 215 R CB 0.034 30.347 30.300 0.022 0.000 0.851 215 R HN -0.052 nan 8.270 nan 0.000 0.432 216 K N 1.001 121.357 120.400 -0.073 0.000 2.009 216 K HA -0.219 4.089 4.320 -0.021 0.000 0.210 216 K C 1.962 178.499 176.600 -0.104 0.000 1.049 216 K CA 2.133 58.351 56.287 -0.114 0.000 0.929 216 K CB -0.223 32.245 32.500 -0.054 0.000 0.714 216 K HN 0.291 nan 8.250 nan 0.000 0.440 217 E N -0.002 120.194 120.200 -0.007 0.000 2.097 217 E HA -0.207 4.131 4.350 -0.021 0.000 0.196 217 E C 1.812 178.446 176.600 0.057 0.000 1.000 217 E CA 1.832 58.279 56.400 0.078 0.000 0.804 217 E CB -0.098 29.724 29.700 0.203 0.000 0.740 217 E HN 0.325 nan 8.360 nan 0.000 0.454 218 V N -0.800 119.062 119.914 -0.087 0.000 2.667 218 V HA -0.184 3.923 4.120 -0.021 0.000 0.252 218 V C 2.271 178.168 176.094 -0.329 0.000 1.065 218 V CA 1.982 64.062 62.300 -0.367 0.000 1.083 218 V CB -0.456 30.862 31.823 -0.841 0.000 0.692 218 V HN 0.319 nan 8.190 nan 0.000 0.468 219 Q N 0.119 119.635 119.800 -0.473 0.000 2.016 219 Q HA -0.244 4.083 4.340 -0.021 0.000 0.200 219 Q C 2.405 178.240 176.000 -0.275 0.000 0.978 219 Q CA 2.296 57.642 55.803 -0.762 0.000 0.833 219 Q CB -0.235 27.854 28.738 -1.082 0.000 0.895 219 Q HN 0.814 nan 8.270 nan 0.000 0.427 220 Q N 0.221 119.930 119.800 -0.152 0.000 2.030 220 Q HA -0.175 4.153 4.340 -0.021 0.000 0.204 220 Q C 2.285 178.316 176.000 0.051 0.000 0.986 220 Q CA 1.709 57.490 55.803 -0.037 0.000 0.843 220 Q CB -0.174 28.559 28.738 -0.009 0.000 0.904 220 Q HN 0.418 nan 8.270 nan 0.000 0.420 221 L N 0.127 121.438 121.223 0.146 0.000 2.141 221 L HA -0.151 4.176 4.340 -0.021 0.000 0.209 221 L C 2.431 179.536 176.870 0.392 0.000 1.094 221 L CA 1.016 56.029 54.840 0.288 0.000 0.763 221 L CB -0.629 41.648 42.059 0.363 0.000 0.908 221 L HN 0.307 nan 8.230 nan 0.000 0.437 222 T N -0.255 114.510 114.554 0.351 0.000 2.652 222 T HA -0.179 4.158 4.350 -0.021 0.000 0.267 222 T C 1.998 176.846 174.700 0.247 0.000 1.039 222 T CA 1.565 63.830 62.100 0.275 0.000 1.153 222 T CB -0.252 68.693 68.868 0.128 0.000 0.863 222 T HN 0.070 nan 8.240 nan 0.000 0.428 223 V N 1.637 121.642 119.914 0.153 0.000 2.407 223 V HA -0.129 3.979 4.120 -0.021 0.000 0.248 223 V C 2.455 178.596 176.094 0.079 0.000 1.055 223 V CA 1.509 63.875 62.300 0.110 0.000 1.049 223 V CB -0.532 31.329 31.823 0.063 0.000 0.662 223 V HN 0.442 nan 8.190 nan 0.000 0.455 224 K N -0.767 119.658 120.400 0.042 0.000 2.283 224 K HA -0.145 4.162 4.320 -0.021 0.000 0.202 224 K C 1.193 177.656 176.600 -0.229 0.000 1.048 224 K CA 1.076 57.301 56.287 -0.102 0.000 0.948 224 K CB -0.030 32.373 32.500 -0.161 0.000 0.742 224 K HN 0.553 nan 8.250 nan 0.000 0.458 225 H N -0.895 118.249 119.070 0.124 0.000 2.472 225 H HA 0.152 4.695 4.556 -0.021 0.000 0.287 225 H C 0.602 176.017 175.328 0.145 0.000 1.112 225 H CA 0.496 56.600 56.048 0.093 0.000 1.021 225 H CB 0.917 30.698 29.762 0.033 0.000 1.635 225 H HN 0.484 nan 8.280 nan 0.000 0.559 226 G N 0.709 109.624 108.800 0.192 0.000 2.162 226 G HA2 -0.263 3.685 3.960 -0.021 0.000 0.260 226 G HA3 -0.263 3.685 3.960 -0.021 0.000 0.260 226 G C 0.807 175.830 174.900 0.206 0.000 0.976 226 G CA 0.227 45.423 45.100 0.161 0.000 0.655 226 G HN 0.692 nan 8.290 nan 0.000 0.533 227 G N -1.183 107.786 108.800 0.282 0.000 2.547 227 G HA2 0.572 4.519 3.960 -0.021 0.000 0.291 227 G HA3 0.572 4.519 3.960 -0.021 0.000 0.291 227 G C -0.246 174.750 174.900 0.162 0.000 1.211 227 G CA 0.132 45.377 45.100 0.241 0.000 0.950 227 G HN 0.526 nan 8.290 nan 0.000 0.504 228 Q N -0.737 119.140 119.800 0.127 0.000 2.322 228 Q HA 0.454 4.782 4.340 -0.021 0.000 0.265 228 Q C -1.484 174.579 176.000 0.106 0.000 0.985 228 Q CA -0.786 55.081 55.803 0.108 0.000 0.849 228 Q CB 1.637 30.420 28.738 0.075 0.000 1.274 228 Q HN 0.604 nan 8.270 nan 0.000 0.449 232 Q N 0.881 120.623 119.800 -0.097 0.000 2.356 232 Q HA 0.710 5.038 4.340 -0.021 0.000 0.270 232 Q C -1.057 174.919 176.000 -0.041 0.000 1.058 232 Q CA -0.767 55.008 55.803 -0.045 0.000 0.802 232 Q CB 2.033 30.763 28.738 -0.013 0.000 1.303 232 Q HN 0.262 nan 8.270 nan 0.000 0.444 233 L N 3.427 124.650 121.223 -0.001 0.000 2.418 233 L HA 0.407 4.734 4.340 -0.021 0.000 0.274 233 L C -1.134 175.813 176.870 0.129 0.000 1.135 233 L CA 1.028 55.902 54.840 0.056 0.000 0.870 233 L CB 0.017 42.117 42.059 0.069 0.000 1.154 233 L HN 0.724 nan 8.230 nan 0.000 0.462 237 E N -0.403 119.740 120.200 -0.096 0.000 3.100 237 E HA 0.175 4.513 4.350 -0.021 0.000 0.191 237 E C 0.079 176.672 176.600 -0.013 0.000 1.097 237 E CA -0.113 56.258 56.400 -0.049 0.000 1.339 237 E CB 0.237 29.905 29.700 -0.052 0.000 1.330 237 E HN 0.095 nan 8.360 nan 0.000 0.511 238 C N 2.604 121.905 119.300 0.001 0.000 2.642 238 C HA 0.232 4.679 4.460 -0.021 0.000 0.420 238 C C 1.889 176.903 174.990 0.041 0.000 1.349 238 C CA 0.967 60.001 59.018 0.026 0.000 1.821 238 C CB 0.360 28.122 27.740 0.035 0.000 2.637 238 C HN 0.717 nan 8.230 nan 0.000 0.605 239 T N 1.239 115.842 114.554 0.081 0.000 3.018 239 T HA 0.240 4.577 4.350 -0.021 0.000 0.246 239 T C 0.201 174.863 174.700 -0.064 0.000 1.026 239 T CA 0.442 62.587 62.100 0.075 0.000 1.081 239 T CB -0.205 68.802 68.868 0.230 0.000 0.970 239 T HN 0.817 nan 8.240 nan 0.000 0.475 240 H N 0.379 119.435 119.070 -0.023 0.000 2.609 240 H HA 0.688 5.231 4.556 -0.021 0.000 0.344 240 H C -1.482 173.795 175.328 -0.086 0.000 1.040 240 H CA -0.981 55.003 56.048 -0.107 0.000 1.216 240 H CB 1.846 31.458 29.762 -0.251 0.000 1.529 240 H HN 0.150 nan 8.280 nan 0.000 0.519 241 L N 4.602 125.825 121.223 -0.000 0.000 2.301 241 L HA 0.438 4.766 4.340 -0.021 0.000 0.278 241 L C -1.037 175.848 176.870 0.025 0.000 1.022 241 L CA -0.247 54.595 54.840 0.004 0.000 0.854 241 L CB 0.158 42.212 42.059 -0.009 0.000 1.226 241 L HN 0.618 nan 8.230 nan 0.000 0.429 242 I N 6.578 127.166 120.570 0.031 0.000 2.421 242 I HA 0.297 4.455 4.170 -0.021 0.000 0.291 242 I C -0.320 175.832 176.117 0.058 0.000 1.089 242 I CA -0.323 61.013 61.300 0.059 0.000 1.354 242 I CB 0.333 38.355 38.000 0.036 0.000 1.413 242 I HN 0.491 nan 8.210 nan 0.000 0.513 243 V N 3.490 123.448 119.914 0.073 0.000 2.851 243 V HA 0.312 4.420 4.120 -0.021 0.000 0.307 243 V C 0.133 176.247 176.094 0.033 0.000 1.129 243 V CA -0.827 61.503 62.300 0.049 0.000 0.932 243 V CB 1.944 33.801 31.823 0.057 0.000 1.024 243 V HN 0.564 nan 8.190 nan 0.000 0.426 244 Q N 1.126 120.934 119.800 0.015 0.000 2.212 244 Q HA 0.232 4.559 4.340 -0.021 0.000 0.199 244 Q C 0.229 176.200 176.000 -0.049 0.000 0.950 244 Q CA 1.113 56.922 55.803 0.011 0.000 0.863 244 Q CB 0.368 29.119 28.738 0.021 0.000 0.944 244 Q HN 0.897 nan 8.270 nan 0.000 0.465 245 E N 0.581 120.713 120.200 -0.113 0.000 2.288 245 E HA 0.323 4.660 4.350 -0.021 0.000 0.268 245 E C -2.459 173.879 176.600 -0.437 0.000 0.885 245 E CA -2.225 54.057 56.400 -0.197 0.000 0.767 245 E CB 1.753 31.371 29.700 -0.136 0.000 1.220 245 E HN -0.155 nan 8.360 nan 0.000 0.427 246 P HA 0.121 nan 4.420 nan 0.000 0.218 246 P C -0.829 176.063 177.300 -0.681 0.000 1.793 246 P CA 0.109 62.473 63.100 -1.226 0.000 0.941 246 P CB -0.272 31.040 31.700 -0.648 0.000 1.919 247 K N -0.529 119.607 120.400 -0.439 0.000 2.512 247 K HA 0.792 5.100 4.320 -0.021 0.000 0.263 247 K C -0.534 176.056 176.600 -0.017 0.000 0.966 247 K CA -1.034 55.180 56.287 -0.121 0.000 0.851 247 K CB 1.799 34.241 32.500 -0.097 0.000 1.395 247 K HN 0.144 nan 8.250 nan 0.000 0.440 248 G N 0.722 109.539 108.800 0.029 0.000 2.650 248 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.686 248 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.686 248 G C 0.084 175.008 174.900 0.039 0.000 1.205 248 G CA 0.043 45.161 45.100 0.030 0.000 0.781 248 G HN 0.796 nan 8.290 nan 0.000 0.648 249 Q N 0.042 119.842 119.800 -0.000 0.000 2.119 249 Q HA -0.059 4.269 4.340 -0.021 0.000 0.201 249 Q C 2.520 178.467 176.000 -0.090 0.000 0.972 249 Q CA 1.801 57.581 55.803 -0.038 0.000 0.847 249 Q CB -0.142 28.577 28.738 -0.032 0.000 0.903 249 Q HN 0.672 nan 8.270 nan 0.000 0.433 250 K N -0.404 119.960 120.400 -0.060 0.000 2.032 250 K HA -0.223 4.085 4.320 -0.021 0.000 0.209 250 K C 2.051 178.558 176.600 -0.155 0.000 1.048 250 K CA 1.640 57.864 56.287 -0.106 0.000 0.927 250 K CB -0.421 32.056 32.500 -0.039 0.000 0.712 250 K HN 0.286 nan 8.250 nan 0.000 0.441 251 Y N 2.440 122.646 120.300 -0.157 0.000 2.128 251 Y HA -0.248 4.289 4.550 -0.021 0.000 0.284 251 Y C 2.003 177.777 175.900 -0.210 0.000 1.154 251 Y CA 1.624 59.630 58.100 -0.156 0.000 1.149 251 Y CB -0.049 38.351 38.460 -0.100 0.000 0.976 251 Y HN 0.058 nan 8.280 nan 0.000 0.505 252 E N -0.619 119.382 120.200 -0.331 0.000 2.153 252 E HA -0.206 4.131 4.350 -0.021 0.000 0.194 252 E C 2.446 178.712 176.600 -0.557 0.000 0.988 252 E CA 1.315 57.461 56.400 -0.423 0.000 0.811 252 E CB -0.799 28.799 29.700 -0.169 0.000 0.746 252 E HN 0.549 nan 8.360 nan 0.000 0.466 253 C N 0.739 119.654 119.300 -0.641 0.000 2.476 253 C HA 0.005 4.452 4.460 -0.021 0.000 0.278 253 C C 2.923 176.986 174.990 -1.545 0.000 1.274 253 C CA 0.750 59.093 59.018 -1.126 0.000 1.713 253 C CB -0.953 26.095 27.740 -1.155 0.000 2.039 253 C HN 0.503 nan 8.230 nan 0.000 0.484 254 A N 0.515 122.736 122.820 -0.998 0.000 1.865 254 A HA -0.243 4.065 4.320 -0.021 0.000 0.217 254 A C 2.055 179.361 177.584 -0.464 0.000 1.191 254 A CA 2.283 53.972 52.037 -0.580 0.000 0.623 254 A CB -0.608 18.198 19.000 -0.325 0.000 0.826 254 A HN 0.537 nan 8.150 nan 0.000 0.444 255 K N -0.393 119.658 120.400 -0.582 0.000 2.074 255 K HA -0.163 4.145 4.320 -0.021 0.000 0.209 255 K C 2.237 178.641 176.600 -0.327 0.000 1.048 255 K CA 1.859 57.861 56.287 -0.476 0.000 0.926 255 K CB -0.246 31.846 32.500 -0.680 0.000 0.713 255 K HN 0.488 nan 8.250 nan 0.000 0.444 256 R N -0.938 119.331 120.500 -0.385 0.000 2.092 256 R HA -0.120 4.208 4.340 -0.021 0.000 0.231 256 R C 1.015 177.296 176.300 -0.031 0.000 1.119 256 R CA 1.478 57.444 56.100 -0.224 0.000 0.970 256 R CB -0.140 30.001 30.300 -0.266 0.000 0.864 256 R HN 0.269 nan 8.270 nan 0.000 0.440 257 W N 1.291 122.506 121.300 -0.143 0.000 3.180 257 W HA 0.180 4.827 4.660 -0.021 0.000 0.254 257 W C 0.007 176.438 176.519 -0.147 0.000 1.318 257 W CA -0.309 56.959 57.345 -0.127 0.000 1.608 257 W CB -0.619 28.770 29.460 -0.118 0.000 1.124 257 W HN 0.213 nan 8.180 nan 0.000 0.694 258 N N -0.771 117.931 118.700 0.004 0.000 2.776 258 N HA -0.162 4.566 4.740 -0.021 0.000 0.249 258 N C -0.539 174.860 175.510 -0.185 0.000 1.111 258 N CA 0.671 53.660 53.050 -0.102 0.000 0.711 258 N CB -1.857 36.580 38.487 -0.084 0.000 1.065 258 N HN -0.110 nan 8.380 nan 0.000 0.556 259 V N 1.486 121.309 119.914 -0.152 0.000 2.607 259 V HA 0.109 4.217 4.120 -0.021 0.000 0.289 259 V C 0.986 176.902 176.094 -0.298 0.000 1.053 259 V CA -0.564 61.614 62.300 -0.204 0.000 0.996 259 V CB 1.110 32.896 31.823 -0.062 0.000 0.995 259 V HN 0.228 nan 8.190 nan 0.000 0.476 260 H N 2.604 121.493 119.070 -0.302 0.000 3.091 260 H HA 0.065 4.609 4.556 -0.021 0.000 0.289 260 H C -0.250 174.923 175.328 -0.258 0.000 0.995 260 H CA 0.039 55.870 56.048 -0.362 0.000 1.461 260 H CB 0.272 29.603 29.762 -0.719 0.000 1.510 260 H HN 0.602 nan 8.280 nan 0.000 0.546 261 C N 5.913 125.197 119.300 -0.028 0.000 2.239 261 C HA 0.425 4.872 4.460 -0.021 0.000 0.325 261 C C 0.634 175.666 174.990 0.069 0.000 1.231 261 C CA -0.817 58.227 59.018 0.043 0.000 1.652 261 C CB -0.829 27.000 27.740 0.149 0.000 2.284 261 C HN 0.646 nan 8.230 nan 0.000 0.499 262 V N 1.469 121.410 119.914 0.044 0.000 3.102 262 V HA 0.870 4.977 4.120 -0.021 0.000 0.312 262 V C 0.117 176.308 176.094 0.161 0.000 1.135 262 V CA -0.497 61.861 62.300 0.097 0.000 1.022 262 V CB 1.421 33.231 31.823 -0.022 0.000 1.056 262 V HN 0.718 nan 8.190 nan 0.000 0.436 263 T N -1.175 113.523 114.554 0.240 0.000 2.788 263 T HA 0.273 4.610 4.350 -0.021 0.000 0.280 263 T C 1.430 176.301 174.700 0.286 0.000 0.984 263 T CA 0.456 62.697 62.100 0.235 0.000 0.972 263 T CB 0.730 69.751 68.868 0.255 0.000 1.039 263 T HN 1.367 nan 8.240 nan 0.000 0.530 264 T N -1.810 112.908 114.554 0.273 0.000 2.833 264 T HA -0.172 4.166 4.350 -0.021 0.000 0.269 264 T C 1.869 176.827 174.700 0.430 0.000 1.054 264 T CA 1.101 63.416 62.100 0.358 0.000 1.135 264 T CB -0.615 68.495 68.868 0.403 0.000 0.869 264 T HN 0.624 nan 8.240 nan 0.000 0.466 265 Q N -0.455 119.558 119.800 0.354 0.000 2.197 265 Q HA -0.161 4.167 4.340 -0.021 0.000 0.207 265 Q C 1.860 177.861 176.000 0.002 0.000 0.984 265 Q CA 1.804 57.792 55.803 0.308 0.000 0.869 265 Q CB -0.318 28.675 28.738 0.425 0.000 0.906 265 Q HN 0.855 nan 8.270 nan 0.000 0.426 266 W N 0.348 121.383 121.300 -0.440 0.000 2.354 266 W HA -0.275 4.372 4.660 -0.021 0.000 0.315 266 W C 1.800 178.105 176.519 -0.357 0.000 1.206 266 W CA 1.546 58.304 57.345 -0.978 0.000 1.290 266 W CB -0.758 28.336 29.460 -0.611 0.000 1.152 266 W HN 0.135 nan 8.180 nan 0.000 0.489 267 F N 0.180 119.878 119.950 -0.421 0.000 2.095 267 F HA -0.203 4.311 4.527 -0.020 0.000 0.298 267 F C 1.996 177.425 175.800 -0.619 0.000 1.104 267 F CA 2.233 59.791 58.000 -0.737 0.000 1.232 267 F CB -1.001 37.694 39.000 -0.508 0.000 0.987 267 F HN -0.113 nan 8.300 nan 0.000 0.475 268 F N 0.327 120.147 119.950 -0.218 0.000 2.234 268 F HA -0.070 4.444 4.527 -0.021 0.000 0.296 268 F C 2.273 177.885 175.800 -0.313 0.000 1.089 268 F CA 1.180 59.030 58.000 -0.250 0.000 1.343 268 F CB -0.855 38.116 39.000 -0.049 0.000 1.040 268 F HN -0.115 nan 8.300 nan 0.000 0.498 269 D N -0.336 119.980 120.400 -0.140 0.000 2.144 269 D HA -0.137 4.490 4.640 -0.021 0.000 0.199 269 D C 2.361 178.413 176.300 -0.414 0.000 0.984 269 D CA 1.304 55.187 54.000 -0.194 0.000 0.834 269 D CB -0.433 40.321 40.800 -0.077 0.000 0.955 269 D HN 0.069 nan 8.370 nan 0.000 0.465 270 S N -0.045 115.266 115.700 -0.649 0.000 2.382 270 S HA -0.086 4.371 4.470 -0.021 0.000 0.228 270 S C 2.108 176.261 174.600 -0.746 0.000 1.027 270 S CA 0.541 58.258 58.200 -0.805 0.000 0.991 270 S CB -0.069 62.515 63.200 -1.027 0.000 0.823 270 S HN 0.283 nan 8.310 nan 0.000 0.469 271 I N 1.005 121.157 120.570 -0.697 0.000 2.286 271 I HA -0.121 4.037 4.170 -0.021 0.000 0.245 271 I C 2.641 178.533 176.117 -0.375 0.000 1.104 271 I CA 1.085 61.999 61.300 -0.643 0.000 1.397 271 I CB -0.296 37.356 38.000 -0.578 0.000 1.072 271 I HN 0.326 nan 8.210 nan 0.000 0.417 272 E N 1.114 121.157 120.200 -0.262 0.000 2.153 272 E HA -0.250 4.088 4.350 -0.021 0.000 0.194 272 E C 1.749 178.258 176.600 -0.152 0.000 0.988 272 E CA 1.264 57.573 56.400 -0.152 0.000 0.811 272 E CB 0.233 29.878 29.700 -0.092 0.000 0.746 272 E HN 0.201 nan 8.360 nan 0.000 0.466 273 K N -1.423 118.835 120.400 -0.236 0.000 2.352 273 K HA 0.131 4.438 4.320 -0.021 0.000 0.194 273 K C 0.857 177.403 176.600 -0.089 0.000 1.038 273 K CA 0.713 56.886 56.287 -0.190 0.000 1.023 273 K CB 0.922 33.179 32.500 -0.405 0.000 0.840 273 K HN 0.247 nan 8.250 nan 0.000 0.519 274 G N 0.518 109.203 108.800 -0.191 0.000 2.159 274 G HA2 -0.259 3.689 3.960 -0.021 0.000 0.256 274 G HA3 -0.259 3.689 3.960 -0.021 0.000 0.256 274 G C 0.020 174.939 174.900 0.031 0.000 0.977 274 G CA 0.577 45.625 45.100 -0.087 0.000 0.652 274 G HN 0.345 nan 8.290 nan 0.000 0.531 275 F N -2.744 117.069 119.950 -0.229 0.000 2.686 275 F HA 0.660 5.175 4.527 -0.020 0.000 0.311 275 F C 0.226 175.940 175.800 -0.143 0.000 1.128 275 F CA -1.505 56.411 58.000 -0.139 0.000 0.946 275 F CB 0.658 39.594 39.000 -0.106 0.000 1.336 275 F HN 0.395 nan 8.300 nan 0.000 0.457 276 C N 4.075 123.463 119.300 0.147 0.000 2.610 276 C HA 0.243 4.690 4.460 -0.021 0.000 0.382 276 C C 0.412 175.510 174.990 0.181 0.000 1.287 276 C CA -0.293 58.730 59.018 0.009 0.000 1.640 276 C CB -1.327 26.482 27.740 0.115 0.000 2.335 276 C HN 0.688 nan 8.230 nan 0.000 0.577 277 Q N 3.154 122.878 119.800 -0.127 0.000 2.540 277 Q HA 0.085 4.413 4.340 -0.021 0.000 0.256 277 Q C 0.156 176.441 176.000 0.474 0.000 1.084 277 Q CA 0.542 56.392 55.803 0.079 0.000 0.956 277 Q CB 0.302 29.033 28.738 -0.011 0.000 1.303 277 Q HN 0.824 nan 8.270 nan 0.000 0.509 278 D N 0.537 121.213 120.400 0.460 0.000 2.343 278 D HA 0.002 4.629 4.640 -0.021 0.000 0.255 278 D C 0.266 176.820 176.300 0.423 0.000 1.187 278 D CA 0.095 54.326 54.000 0.385 0.000 0.875 278 D CB 0.696 41.673 40.800 0.296 0.000 1.136 278 D HN 0.302 nan 8.370 nan 0.000 0.469 279 E N 1.358 121.675 120.200 0.195 0.000 2.110 279 E HA -0.140 4.198 4.350 -0.021 0.000 0.193 279 E C 1.965 178.668 176.600 0.171 0.000 0.988 279 E CA 1.160 57.576 56.400 0.027 0.000 0.804 279 E CB 0.007 29.447 29.700 -0.435 0.000 0.745 279 E HN 0.444 nan 8.360 nan 0.000 0.458 280 S N 0.646 116.437 115.700 0.151 0.000 2.387 280 S HA -0.180 4.277 4.470 -0.021 0.000 0.230 280 S C 1.869 176.523 174.600 0.089 0.000 1.035 280 S CA 1.187 59.458 58.200 0.118 0.000 1.014 280 S CB -0.420 62.839 63.200 0.098 0.000 0.836 280 S HN 0.296 nan 8.310 nan 0.000 0.466 281 I N -0.907 119.713 120.570 0.083 0.000 2.916 281 I HA -0.091 4.067 4.170 -0.021 0.000 0.267 281 I C 0.694 176.635 176.117 -0.294 0.000 1.263 281 I CA 1.156 62.374 61.300 -0.136 0.000 1.471 281 I CB -0.340 37.496 38.000 -0.273 0.000 1.089 281 I HN 0.276 nan 8.210 nan 0.000 0.468 282 Y N 0.870 121.240 120.300 0.117 0.000 2.719 282 Y HA 0.313 4.851 4.550 -0.021 0.000 0.251 282 Y C 0.429 176.384 175.900 0.092 0.000 1.159 282 Y CA -0.862 57.318 58.100 0.134 0.000 1.166 282 Y CB 0.089 38.688 38.460 0.232 0.000 1.219 282 Y HN -0.098 nan 8.280 nan 0.000 0.551 283 K N 0.299 120.799 120.400 0.168 0.000 2.489 283 K HA 0.011 4.319 4.320 -0.021 0.000 0.278 283 K C 1.080 177.752 176.600 0.119 0.000 1.000 283 K CA 0.531 56.896 56.287 0.129 0.000 1.012 283 K CB 0.780 33.337 32.500 0.095 0.000 0.903 283 K HN 0.155 nan 8.250 nan 0.000 0.485 284 T N 1.369 115.996 114.554 0.122 0.000 2.720 284 T HA -0.179 4.159 4.350 -0.021 0.000 0.268 284 T C 0.606 175.317 174.700 0.017 0.000 1.037 284 T CA 1.432 63.572 62.100 0.067 0.000 1.144 284 T CB -0.085 68.822 68.868 0.065 0.000 0.864 284 T HN 0.510 nan 8.240 nan 0.000 0.444 285 E N 1.575 121.819 120.200 0.072 0.000 2.070 285 E HA 0.252 4.590 4.350 -0.021 0.000 0.261 285 E C -2.017 174.614 176.600 0.051 0.000 0.926 285 E CA -2.821 53.608 56.400 0.049 0.000 0.760 285 E CB 1.183 30.946 29.700 0.105 0.000 1.133 285 E HN 0.031 nan 8.360 nan 0.000 0.420 286 P HA -0.124 nan 4.420 nan 0.000 0.215 286 P C -0.294 177.020 177.300 0.024 0.000 1.157 286 P CA 1.065 64.181 63.100 0.027 0.000 0.868 286 P CB 0.202 31.911 31.700 0.016 0.000 0.788 287 R N 0.294 120.806 120.500 0.020 0.000 2.543 287 R HA 0.097 4.425 4.340 -0.021 0.000 0.277 287 R C -1.217 175.096 176.300 0.021 0.000 1.074 287 R CA -1.247 54.863 56.100 0.016 0.000 1.076 287 R CB -0.561 29.746 30.300 0.011 0.000 0.993 287 R HN 0.172 nan 8.270 nan 0.000 0.459 288 P HA -0.165 nan 4.420 nan 0.000 0.213 288 P C -0.284 177.026 177.300 0.016 0.000 1.170 288 P CA 1.500 64.610 63.100 0.016 0.000 0.902 288 P CB 0.449 32.156 31.700 0.012 0.000 0.789 289 E N 0.000 120.208 120.200 0.013 0.000 2.725 289 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 289 E CA 0.000 56.407 56.400 0.012 0.000 0.976 289 E CB 0.000 29.706 29.700 0.011 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440