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 1gv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRIA DKKLARELVL LDVVEGIPQG KGLDMYETGP DATA SEQUENCE VGLFDTKITG SNDYADTADS DIVIITAGLP RKPGMTREDL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NCKML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 4.843 125.248 120.400 0.008 0.000 2.182 2 K HA 0.871 5.190 4.320 -0.000 0.000 0.262 2 K C -1.514 175.090 176.600 0.007 0.000 0.957 2 K CA -0.549 55.741 56.287 0.006 0.000 0.842 2 K CB 1.182 33.686 32.500 0.008 0.000 1.099 2 K HN 0.813 nan 8.250 nan 0.000 0.438 3 I N 2.596 123.167 120.570 0.001 0.000 2.569 3 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 3 I C -0.720 175.395 176.117 -0.002 0.000 1.088 3 I CA -0.792 60.509 61.300 0.002 0.000 1.047 3 I CB 2.535 40.533 38.000 -0.003 0.000 1.237 3 I HN 0.568 nan 8.210 nan 0.000 0.421 4 T N 5.029 119.586 114.554 0.005 0.000 2.823 4 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 4 T C -0.588 174.113 174.700 0.000 0.000 0.998 4 T CA -0.482 61.616 62.100 -0.003 0.000 0.994 4 T CB 2.258 71.129 68.868 0.005 0.000 0.960 4 T HN 0.184 nan 8.240 nan 0.000 0.448 5 V N 4.856 124.762 119.914 -0.013 0.000 2.483 5 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 5 V C -0.600 175.479 176.094 -0.026 0.000 1.027 5 V CA -0.911 61.383 62.300 -0.009 0.000 0.855 5 V CB 1.514 33.332 31.823 -0.008 0.000 0.995 5 V HN 0.726 nan 8.190 nan 0.000 0.424 6 I N 4.208 124.771 120.570 -0.012 0.000 2.342 6 I HA 0.690 4.860 4.170 -0.000 0.000 0.291 6 I C 0.760 176.864 176.117 -0.021 0.000 1.010 6 I CA 0.050 61.336 61.300 -0.024 0.000 1.308 6 I CB 0.540 38.551 38.000 0.020 0.000 1.400 6 I HN 0.856 nan 8.210 nan 0.000 0.488 7 G N 4.643 113.419 108.800 -0.041 0.000 3.434 7 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 7 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 7 G C -0.114 174.756 174.900 -0.050 0.000 1.099 7 G CA -0.356 44.722 45.100 -0.037 0.000 0.931 7 G HN 1.030 nan 8.290 nan 0.000 0.520 8 A N 1.776 124.562 122.820 -0.058 0.000 2.988 8 A HA 0.737 5.057 4.320 -0.000 0.000 0.288 8 A C 1.364 178.893 177.584 -0.090 0.000 1.385 8 A CA 1.107 53.102 52.037 -0.069 0.000 1.001 8 A CB -0.246 18.716 19.000 -0.063 0.000 1.071 8 A HN 2.053 nan 8.150 nan 0.000 0.608 9 G N -0.982 107.757 108.800 -0.101 0.000 2.531 9 G HA2 0.349 4.309 3.960 -0.000 0.000 0.313 9 G HA3 0.349 4.309 3.960 -0.000 0.000 0.313 9 G C 0.490 175.252 174.900 -0.230 0.000 1.238 9 G CA -0.524 44.492 45.100 -0.140 0.000 0.994 9 G HN 0.227 nan 8.290 nan 0.000 0.493 10 N N -0.866 117.609 118.700 -0.375 0.000 2.184 10 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 10 N C 2.265 177.446 175.510 -0.548 0.000 1.011 10 N CA 1.059 53.663 53.050 -0.744 0.000 0.867 10 N CB -0.267 37.306 38.487 -1.524 0.000 0.993 10 N HN 0.206 nan 8.380 nan 0.000 0.433 11 V N 0.122 119.887 119.914 -0.249 0.000 2.379 11 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 11 V C 2.386 178.450 176.094 -0.050 0.000 1.044 11 V CA 1.965 64.222 62.300 -0.070 0.000 1.036 11 V CB -1.075 30.750 31.823 0.003 0.000 0.664 11 V HN 0.348 nan 8.190 nan 0.000 0.453 12 G N -0.396 108.365 108.800 -0.065 0.000 2.404 12 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 12 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 12 G C 1.811 176.692 174.900 -0.032 0.000 1.189 12 G CA 0.969 46.047 45.100 -0.036 0.000 0.789 12 G HN 0.559 nan 8.290 nan 0.000 0.533 13 A N 0.496 123.276 122.820 -0.067 0.000 1.873 13 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 13 A C 2.501 180.092 177.584 0.012 0.000 1.193 13 A CA 2.753 54.763 52.037 -0.045 0.000 0.629 13 A CB -1.277 17.661 19.000 -0.103 0.000 0.826 13 A HN 0.302 nan 8.150 nan 0.000 0.447 14 T N -0.375 114.164 114.554 -0.025 0.000 2.803 14 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 14 T C 1.890 176.674 174.700 0.140 0.000 1.052 14 T CA 1.893 64.045 62.100 0.085 0.000 1.136 14 T CB -0.448 68.456 68.868 0.060 0.000 0.864 14 T HN 0.604 nan 8.240 nan 0.000 0.467 15 T N 1.500 116.100 114.554 0.078 0.000 2.896 15 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 15 T C 2.421 177.154 174.700 0.055 0.000 1.050 15 T CA 0.882 63.024 62.100 0.069 0.000 1.140 15 T CB -0.373 68.521 68.868 0.044 0.000 0.877 15 T HN 0.415 nan 8.240 nan 0.000 0.457 16 A N 1.307 124.160 122.820 0.056 0.000 1.858 16 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 16 A C 1.985 179.600 177.584 0.051 0.000 1.190 16 A CA 1.286 53.346 52.037 0.039 0.000 0.617 16 A CB -1.036 17.988 19.000 0.040 0.000 0.827 16 A HN 0.428 nan 8.150 nan 0.000 0.443 17 F N 0.621 120.545 119.950 -0.044 0.000 2.046 17 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 17 F C 2.410 178.162 175.800 -0.081 0.000 1.123 17 F CA 2.238 60.206 58.000 -0.055 0.000 1.199 17 F CB -0.422 38.585 39.000 0.012 0.000 0.972 17 F HN 0.213 nan 8.300 nan 0.000 0.474 18 R N 0.365 120.863 120.500 -0.003 0.000 2.127 18 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 18 R C 2.367 178.569 176.300 -0.164 0.000 1.134 18 R CA 1.885 57.926 56.100 -0.099 0.000 0.975 18 R CB -0.514 29.817 30.300 0.053 0.000 0.865 18 R HN 0.453 nan 8.270 nan 0.000 0.447 19 I N 0.343 120.837 120.570 -0.127 0.000 2.202 19 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 19 I C 2.499 178.478 176.117 -0.231 0.000 1.091 19 I CA 1.235 62.458 61.300 -0.128 0.000 1.368 19 I CB -0.315 37.639 38.000 -0.077 0.000 1.058 19 I HN 0.291 nan 8.210 nan 0.000 0.410 20 A N 0.208 122.812 122.820 -0.361 0.000 1.877 20 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 20 A C 1.994 179.082 177.584 -0.826 0.000 1.186 20 A CA 2.313 53.985 52.037 -0.609 0.000 0.620 20 A CB -0.772 17.753 19.000 -0.792 0.000 0.822 20 A HN 0.419 nan 8.150 nan 0.000 0.443 21 D N -0.663 119.241 120.400 -0.827 0.000 2.221 21 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 21 D C 1.710 177.895 176.300 -0.191 0.000 0.982 21 D CA 1.179 54.879 54.000 -0.500 0.000 0.857 21 D CB -0.070 40.428 40.800 -0.504 0.000 0.934 21 D HN 0.440 nan 8.370 nan 0.000 0.475 22 K N -0.033 120.254 120.400 -0.188 0.000 2.404 22 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 22 K C -0.250 176.311 176.600 -0.065 0.000 1.023 22 K CA 0.005 56.239 56.287 -0.089 0.000 1.094 22 K CB 0.324 32.781 32.500 -0.071 0.000 0.841 22 K HN 0.039 nan 8.250 nan 0.000 0.523 23 K N 0.617 120.963 120.400 -0.090 0.000 3.619 23 K HA -0.173 4.147 4.320 -0.000 0.000 0.275 23 K C 0.154 176.730 176.600 -0.039 0.000 0.993 23 K CA 0.144 56.404 56.287 -0.045 0.000 0.787 23 K CB -1.594 30.907 32.500 0.003 0.000 1.431 23 K HN 0.188 nan 8.250 nan 0.000 0.451 24 L N -0.597 120.591 121.223 -0.057 0.000 2.766 24 L HA 0.352 4.692 4.340 -0.000 0.000 0.242 24 L C 0.463 177.315 176.870 -0.029 0.000 1.136 24 L CA 0.084 54.902 54.840 -0.036 0.000 0.933 24 L CB 0.837 42.873 42.059 -0.038 0.000 1.241 24 L HN 0.491 nan 8.230 nan 0.000 0.522 25 A N -0.755 122.043 122.820 -0.037 0.000 2.594 25 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 25 A C 0.102 177.678 177.584 -0.013 0.000 1.071 25 A CA -0.591 51.432 52.037 -0.023 0.000 0.685 25 A CB 1.323 20.305 19.000 -0.030 0.000 1.285 25 A HN 0.072 nan 8.150 nan 0.000 0.405 26 R N 0.040 120.541 120.500 0.002 0.000 2.128 26 R HA 0.173 4.513 4.340 -0.000 0.000 0.211 26 R C 0.405 176.718 176.300 0.022 0.000 1.067 26 R CA 0.786 56.897 56.100 0.018 0.000 1.010 26 R CB 0.471 30.783 30.300 0.020 0.000 0.922 26 R HN 0.782 nan 8.270 nan 0.000 0.457 27 E N 0.735 120.941 120.200 0.009 0.000 2.288 27 E HA 0.403 4.753 4.350 -0.000 0.000 0.268 27 E C -1.816 174.780 176.600 -0.006 0.000 0.885 27 E CA -0.796 55.607 56.400 0.005 0.000 0.767 27 E CB 1.685 31.386 29.700 0.001 0.000 1.220 27 E HN -0.148 nan 8.360 nan 0.000 0.427 28 L N 3.867 125.084 121.223 -0.010 0.000 2.493 28 L HA 0.461 4.800 4.340 -0.000 0.000 0.265 28 L C -1.930 174.927 176.870 -0.022 0.000 0.954 28 L CA -0.636 54.193 54.840 -0.017 0.000 0.844 28 L CB 1.999 44.044 42.059 -0.025 0.000 1.302 28 L HN 0.389 nan 8.230 nan 0.000 0.405 29 V N 5.267 125.164 119.914 -0.029 0.000 2.555 29 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 29 V C -0.601 175.464 176.094 -0.047 0.000 1.038 29 V CA -0.651 61.623 62.300 -0.044 0.000 0.887 29 V CB 1.953 33.742 31.823 -0.058 0.000 0.991 29 V HN 0.664 nan 8.190 nan 0.000 0.434 30 L N 6.008 127.199 121.223 -0.054 0.000 2.316 30 L HA 0.644 4.983 4.340 -0.000 0.000 0.280 30 L C -1.198 175.620 176.870 -0.087 0.000 1.006 30 L CA -0.419 54.388 54.840 -0.056 0.000 0.836 30 L CB 1.331 43.369 42.059 -0.034 0.000 1.221 30 L HN 0.636 nan 8.230 nan 0.000 0.418 31 L N 5.115 126.268 121.223 -0.117 0.000 2.365 31 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 31 L C -1.365 175.408 176.870 -0.161 0.000 1.000 31 L CA -0.196 54.539 54.840 -0.176 0.000 0.819 31 L CB 1.904 43.783 42.059 -0.299 0.000 1.284 31 L HN 0.572 nan 8.230 nan 0.000 0.418 32 D N 2.149 122.463 120.400 -0.144 0.000 2.599 32 D HA 0.086 4.726 4.640 -0.000 0.000 0.252 32 D C -0.052 176.200 176.300 -0.079 0.000 1.232 32 D CA -0.441 53.501 54.000 -0.097 0.000 0.819 32 D CB 2.894 43.654 40.800 -0.066 0.000 1.401 32 D HN 0.380 nan 8.370 nan 0.000 0.429 33 V N 2.253 122.145 119.914 -0.036 0.000 2.667 33 V HA 0.016 4.136 4.120 -0.000 0.000 0.252 33 V C 1.270 177.357 176.094 -0.012 0.000 1.065 33 V CA 1.133 63.429 62.300 -0.007 0.000 1.083 33 V CB 0.157 31.996 31.823 0.025 0.000 0.692 33 V HN 0.393 nan 8.190 nan 0.000 0.468 34 V N 0.494 120.396 119.914 -0.020 0.000 3.432 34 V HA 0.047 4.166 4.120 -0.000 0.000 0.304 34 V C 1.543 177.624 176.094 -0.022 0.000 1.107 34 V CA 0.978 63.267 62.300 -0.019 0.000 1.153 34 V CB 1.430 33.239 31.823 -0.023 0.000 1.072 34 V HN 0.729 nan 8.190 nan 0.000 0.485 35 E N 2.935 123.124 120.200 -0.018 0.000 2.002 35 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 35 E C 1.663 178.250 176.600 -0.022 0.000 0.974 35 E CA 1.916 58.306 56.400 -0.018 0.000 0.853 35 E CB -1.052 28.640 29.700 -0.013 0.000 0.808 35 E HN 0.851 nan 8.360 nan 0.000 0.492 36 G N 0.402 109.190 108.800 -0.020 0.000 2.712 36 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 36 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 36 G C 1.347 176.233 174.900 -0.024 0.000 1.142 36 G CA 0.408 45.495 45.100 -0.021 0.000 0.789 36 G HN 0.229 nan 8.290 nan 0.000 0.535 37 I N 2.217 122.770 120.570 -0.028 0.000 2.163 37 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 37 I C 0.239 176.333 176.117 -0.037 0.000 1.085 37 I CA 1.293 62.573 61.300 -0.034 0.000 1.347 37 I CB -1.891 36.086 38.000 -0.039 0.000 1.044 37 I HN 0.159 nan 8.210 nan 0.000 0.408 38 P HA -0.124 nan 4.420 nan 0.000 0.222 38 P C 1.548 178.827 177.300 -0.035 0.000 1.153 38 P CA 1.271 64.344 63.100 -0.045 0.000 0.798 38 P CB 0.090 31.755 31.700 -0.059 0.000 0.796 39 Q N 0.365 120.145 119.800 -0.032 0.000 2.020 39 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 39 Q C 2.584 178.577 176.000 -0.012 0.000 0.982 39 Q CA 2.286 58.073 55.803 -0.025 0.000 0.838 39 Q CB -1.542 27.182 28.738 -0.024 0.000 0.899 39 Q HN 0.266 nan 8.270 nan 0.000 0.423 40 G N 0.754 109.546 108.800 -0.013 0.000 2.433 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 40 G C 1.191 176.091 174.900 0.000 0.000 1.186 40 G CA 0.754 45.852 45.100 -0.005 0.000 0.779 40 G HN 0.220 nan 8.290 nan 0.000 0.543 41 K N 0.389 120.782 120.400 -0.012 0.000 2.147 41 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 41 K C 2.731 179.344 176.600 0.022 0.000 1.049 41 K CA 0.859 57.138 56.287 -0.012 0.000 0.936 41 K CB -0.344 32.135 32.500 -0.035 0.000 0.722 41 K HN 0.285 nan 8.250 nan 0.000 0.446 42 G N 1.897 110.710 108.800 0.022 0.000 2.421 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 42 G C 1.476 176.433 174.900 0.095 0.000 1.171 42 G CA 0.307 45.436 45.100 0.047 0.000 0.775 42 G HN 0.142 nan 8.290 nan 0.000 0.543 43 L N 0.379 121.647 121.223 0.074 0.000 1.976 43 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 43 L C 2.631 179.597 176.870 0.159 0.000 1.071 43 L CA 2.288 57.197 54.840 0.115 0.000 0.746 43 L CB -0.395 41.703 42.059 0.066 0.000 0.890 43 L HN 0.312 nan 8.230 nan 0.000 0.432 44 D N -0.463 119.996 120.400 0.098 0.000 2.190 44 D HA -0.297 4.343 4.640 -0.000 0.000 0.200 44 D C 2.187 178.566 176.300 0.131 0.000 0.992 44 D CA 1.587 55.637 54.000 0.083 0.000 0.854 44 D CB -0.009 40.807 40.800 0.028 0.000 0.936 44 D HN 0.291 nan 8.370 nan 0.000 0.462 45 M N -1.300 118.406 119.600 0.176 0.000 2.200 45 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 45 M C 1.618 178.168 176.300 0.417 0.000 1.066 45 M CA 0.962 56.442 55.300 0.300 0.000 1.127 45 M CB -0.087 32.678 32.600 0.276 0.000 1.379 45 M HN 0.159 nan 8.290 nan 0.000 0.420 46 Y N 1.036 121.462 120.300 0.210 0.000 2.220 46 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 46 Y C 1.652 177.650 175.900 0.163 0.000 1.129 46 Y CA 1.520 59.747 58.100 0.211 0.000 1.161 46 Y CB -0.144 38.390 38.460 0.124 0.000 0.997 46 Y HN 0.212 nan 8.280 nan 0.000 0.522 47 E N -0.851 119.422 120.200 0.122 0.000 2.510 47 E HA -0.118 4.232 4.350 -0.000 0.000 0.202 47 E C 1.148 177.728 176.600 -0.033 0.000 1.072 47 E CA 1.056 57.457 56.400 0.002 0.000 0.883 47 E CB -0.070 29.667 29.700 0.062 0.000 0.818 47 E HN 0.408 nan 8.360 nan 0.000 0.548 48 T N -0.834 113.735 114.554 0.026 0.000 3.022 48 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 48 T C 1.765 176.264 174.700 -0.335 0.000 1.060 48 T CA 0.390 62.505 62.100 0.025 0.000 1.013 48 T CB 0.415 69.501 68.868 0.362 0.000 0.982 48 T HN 0.336 nan 8.240 nan 0.000 0.508 49 G N 3.009 111.497 108.800 -0.521 0.000 2.513 49 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 49 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 49 G C -0.790 173.689 174.900 -0.701 0.000 1.160 49 G CA 0.793 45.297 45.100 -0.995 0.000 0.767 49 G HN 0.395 nan 8.290 nan 0.000 0.571 50 P HA -0.077 nan 4.420 nan 0.000 0.212 50 P C 2.249 179.407 177.300 -0.237 0.000 1.178 50 P CA 1.495 64.438 63.100 -0.262 0.000 0.915 50 P CB -0.260 31.333 31.700 -0.178 0.000 0.788 51 V N -0.242 119.551 119.914 -0.202 0.000 2.287 51 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 51 V C 2.535 178.536 176.094 -0.155 0.000 1.053 51 V CA 2.547 64.767 62.300 -0.133 0.000 1.027 51 V CB -2.011 29.774 31.823 -0.065 0.000 0.646 51 V HN 0.217 nan 8.190 nan 0.000 0.447 52 G N -1.225 107.411 108.800 -0.274 0.000 2.511 52 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 52 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 52 G C 0.849 175.602 174.900 -0.245 0.000 1.133 52 G CA 0.386 45.346 45.100 -0.233 0.000 0.792 52 G HN 0.517 nan 8.290 nan 0.000 0.539 53 L N -0.944 120.052 121.223 -0.379 0.000 3.783 53 L HA -0.130 4.210 4.340 -0.000 0.000 0.409 53 L C -0.423 176.380 176.870 -0.112 0.000 1.223 53 L CA -0.230 54.483 54.840 -0.211 0.000 0.888 53 L CB -2.431 39.577 42.059 -0.085 0.000 2.018 53 L HN 0.388 nan 8.230 nan 0.000 0.780 54 F N -2.892 117.022 119.950 -0.060 0.000 2.588 54 F HA 0.707 5.233 4.527 -0.000 0.000 0.314 54 F C 0.559 176.331 175.800 -0.047 0.000 1.069 54 F CA -1.398 56.570 58.000 -0.053 0.000 0.931 54 F CB 0.793 39.752 39.000 -0.070 0.000 1.260 54 F HN -0.135 nan 8.300 nan 0.000 0.465 55 D N 0.917 121.478 120.400 0.268 0.000 2.538 55 D HA 0.071 4.711 4.640 -0.000 0.000 0.231 55 D C -0.237 176.207 176.300 0.239 0.000 1.229 55 D CA 0.160 54.276 54.000 0.194 0.000 0.828 55 D CB 0.700 41.560 40.800 0.100 0.000 1.035 55 D HN 0.575 nan 8.370 nan 0.000 0.495 56 T N 1.484 116.202 114.554 0.273 0.000 2.928 56 T HA 0.042 4.392 4.350 -0.000 0.000 0.305 56 T C 0.698 175.552 174.700 0.256 0.000 1.035 56 T CA 0.139 62.339 62.100 0.167 0.000 1.145 56 T CB 1.222 70.098 68.868 0.013 0.000 0.963 56 T HN -0.092 nan 8.240 nan 0.000 0.545 57 K N 3.251 123.746 120.400 0.158 0.000 2.312 57 K HA 0.388 4.708 4.320 -0.000 0.000 0.287 57 K C -0.321 176.308 176.600 0.047 0.000 1.062 57 K CA -0.097 56.252 56.287 0.104 0.000 0.934 57 K CB 0.569 33.084 32.500 0.025 0.000 1.027 57 K HN 0.526 nan 8.250 nan 0.000 0.478 58 I N 2.389 122.967 120.570 0.013 0.000 2.436 58 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 58 I C -0.453 175.617 176.117 -0.078 0.000 1.010 58 I CA -0.659 60.650 61.300 0.015 0.000 1.098 58 I CB 2.199 40.288 38.000 0.149 0.000 1.266 58 I HN 0.509 nan 8.210 nan 0.000 0.434 59 T N 3.418 117.937 114.554 -0.058 0.000 2.921 59 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 59 T C -0.103 174.564 174.700 -0.055 0.000 1.013 59 T CA -0.740 61.316 62.100 -0.074 0.000 0.990 59 T CB 1.935 70.752 68.868 -0.086 0.000 1.023 59 T HN 0.759 nan 8.240 nan 0.000 0.447 60 G N 0.809 109.578 108.800 -0.052 0.000 2.343 60 G HA2 0.605 4.565 3.960 -0.000 0.000 0.319 60 G HA3 0.605 4.565 3.960 -0.000 0.000 0.319 60 G C -0.663 174.198 174.900 -0.066 0.000 1.126 60 G CA -0.439 44.630 45.100 -0.052 0.000 0.889 60 G HN 0.745 nan 8.290 nan 0.000 0.457 61 S N 0.632 116.281 115.700 -0.085 0.000 2.671 61 S HA 0.418 4.887 4.470 -0.000 0.000 0.277 61 S C 0.294 174.825 174.600 -0.115 0.000 1.165 61 S CA -0.828 57.316 58.200 -0.093 0.000 0.822 61 S CB 1.349 64.488 63.200 -0.102 0.000 1.150 61 S HN 0.560 nan 8.310 nan 0.000 0.479 62 N N 0.220 118.860 118.700 -0.099 0.000 2.181 62 N HA 0.181 4.921 4.740 -0.000 0.000 0.207 62 N C -1.200 174.255 175.510 -0.091 0.000 1.182 62 N CA -0.188 52.806 53.050 -0.094 0.000 0.893 62 N CB 0.519 38.978 38.487 -0.046 0.000 1.032 62 N HN 0.479 nan 8.380 nan 0.000 0.513 63 D N -0.052 120.291 120.400 -0.094 0.000 2.373 63 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 63 D C 0.237 176.483 176.300 -0.090 0.000 1.091 63 D CA -0.506 53.466 54.000 -0.047 0.000 0.840 63 D CB 0.759 41.536 40.800 -0.037 0.000 1.060 63 D HN 0.094 nan 8.370 nan 0.000 0.502 64 Y N 2.419 122.677 120.300 -0.069 0.000 2.465 64 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 64 Y C 2.379 178.046 175.900 -0.389 0.000 1.150 64 Y CA 1.179 59.215 58.100 -0.108 0.000 1.293 64 Y CB -0.019 38.466 38.460 0.042 0.000 0.977 64 Y HN 0.616 nan 8.280 nan 0.000 0.556 65 A N -0.216 122.420 122.820 -0.307 0.000 2.070 65 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 65 A C 1.800 179.202 177.584 -0.303 0.000 1.159 65 A CA 1.770 53.489 52.037 -0.530 0.000 0.656 65 A CB -0.441 18.430 19.000 -0.215 0.000 0.800 65 A HN 0.342 nan 8.150 nan 0.000 0.453 66 D N -0.342 119.946 120.400 -0.186 0.000 2.350 66 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 66 D C 1.635 177.875 176.300 -0.100 0.000 0.968 66 D CA 1.637 55.563 54.000 -0.124 0.000 0.894 66 D CB -0.195 40.540 40.800 -0.108 0.000 0.909 66 D HN 0.655 nan 8.370 nan 0.000 0.520 67 T N -2.204 112.288 114.554 -0.105 0.000 3.122 67 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 67 T C 0.883 175.589 174.700 0.011 0.000 1.067 67 T CA -0.340 61.742 62.100 -0.030 0.000 0.966 67 T CB 0.166 69.047 68.868 0.022 0.000 1.002 67 T HN 0.048 nan 8.240 nan 0.000 0.542 68 A N 1.887 124.697 122.820 -0.017 0.000 2.584 68 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 68 A C 0.655 178.267 177.584 0.048 0.000 1.043 68 A CA 0.348 52.415 52.037 0.050 0.000 0.756 68 A CB -0.968 18.050 19.000 0.030 0.000 0.963 68 A HN 0.647 nan 8.150 nan 0.000 0.511 69 D N 0.703 121.143 120.400 0.066 0.000 2.772 69 D HA -0.129 4.511 4.640 -0.000 0.000 0.233 69 D C -0.016 176.307 176.300 0.038 0.000 1.143 69 D CA 1.443 55.471 54.000 0.047 0.000 0.700 69 D CB -1.578 39.243 40.800 0.035 0.000 1.076 69 D HN 0.513 nan 8.370 nan 0.000 0.430 70 S N 0.188 115.914 115.700 0.044 0.000 2.564 70 S HA 0.070 4.540 4.470 -0.000 0.000 0.278 70 S C 1.114 175.735 174.600 0.035 0.000 1.333 70 S CA -0.638 57.583 58.200 0.035 0.000 1.048 70 S CB 1.065 64.288 63.200 0.039 0.000 0.900 70 S HN 0.143 nan 8.310 nan 0.000 0.505 71 D N 1.031 121.447 120.400 0.028 0.000 2.249 71 D HA 0.173 4.813 4.640 -0.000 0.000 0.205 71 D C 0.212 176.531 176.300 0.031 0.000 0.962 71 D CA 1.044 55.060 54.000 0.028 0.000 0.860 71 D CB 0.387 41.200 40.800 0.022 0.000 0.955 71 D HN 0.375 nan 8.370 nan 0.000 0.505 72 I N 0.849 121.437 120.570 0.030 0.000 2.692 72 I HA 0.192 4.361 4.170 -0.000 0.000 0.293 72 I C -1.111 175.027 176.117 0.036 0.000 1.200 72 I CA -0.776 60.544 61.300 0.034 0.000 1.036 72 I CB 3.165 41.181 38.000 0.028 0.000 1.258 72 I HN -0.387 nan 8.210 nan 0.000 0.421 73 V N 6.463 126.403 119.914 0.044 0.000 2.656 73 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 73 V C -0.388 175.734 176.094 0.047 0.000 1.051 73 V CA -0.520 61.808 62.300 0.047 0.000 0.893 73 V CB 2.391 34.250 31.823 0.061 0.000 0.999 73 V HN 0.450 nan 8.190 nan 0.000 0.426 74 I N 5.083 125.677 120.570 0.040 0.000 2.410 74 I HA 0.494 4.663 4.170 -0.000 0.000 0.286 74 I C -0.686 175.455 176.117 0.039 0.000 1.009 74 I CA -0.346 60.978 61.300 0.040 0.000 1.111 74 I CB 1.812 39.831 38.000 0.032 0.000 1.262 74 I HN 0.427 nan 8.210 nan 0.000 0.443 75 I N 5.597 126.195 120.570 0.045 0.000 2.331 75 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 75 I C 0.990 177.130 176.117 0.039 0.000 0.998 75 I CA 0.002 61.329 61.300 0.045 0.000 1.267 75 I CB 1.624 39.654 38.000 0.050 0.000 1.386 75 I HN 0.703 nan 8.210 nan 0.000 0.476 76 T N 1.256 115.828 114.554 0.030 0.000 2.969 76 T HA 0.323 4.673 4.350 -0.000 0.000 0.258 76 T C 0.791 175.502 174.700 0.019 0.000 0.962 76 T CA -0.014 62.101 62.100 0.025 0.000 0.903 76 T CB 0.261 69.137 68.868 0.014 0.000 1.177 76 T HN 0.537 nan 8.240 nan 0.000 0.511 77 A N 0.661 123.493 122.820 0.020 0.000 2.536 77 A HA 0.568 4.888 4.320 -0.000 0.000 0.234 77 A C 1.586 179.183 177.584 0.022 0.000 1.076 77 A CA 0.817 52.865 52.037 0.019 0.000 0.769 77 A CB -0.900 18.118 19.000 0.030 0.000 1.020 77 A HN 1.610 nan 8.150 nan 0.000 0.508 78 G N -0.755 108.056 108.800 0.018 0.000 2.698 78 G HA2 0.099 4.059 3.960 -0.000 0.000 0.200 78 G HA3 0.099 4.059 3.960 -0.000 0.000 0.200 78 G C 0.147 175.056 174.900 0.015 0.000 2.083 78 G CA -0.209 44.903 45.100 0.019 0.000 1.629 78 G HN 1.973 nan 8.290 nan 0.000 0.565 79 L N -0.269 120.963 121.223 0.016 0.000 0.611 79 L HA -0.098 4.242 4.340 -0.000 0.000 0.358 79 L C -1.559 175.321 176.870 0.016 0.000 1.004 79 L CA -0.281 54.567 54.840 0.014 0.000 1.220 79 L CB -0.794 41.271 42.059 0.009 0.000 0.234 79 L HN 0.456 nan 8.230 nan 0.000 0.165 80 P HA -0.090 nan 4.420 nan 0.000 0.202 80 P C -0.077 177.228 177.300 0.008 0.000 1.121 80 P CA 1.280 64.386 63.100 0.009 0.000 0.939 80 P CB 0.164 31.865 31.700 0.002 0.000 0.761 81 R N -1.552 118.951 120.500 0.005 0.000 3.119 81 R HA 0.106 4.446 4.340 -0.000 0.000 0.294 81 R C -0.913 175.388 176.300 0.002 0.000 1.267 81 R CA -0.540 55.562 56.100 0.004 0.000 1.078 81 R CB 0.544 30.845 30.300 0.001 0.000 1.320 81 R HN 0.037 nan 8.270 nan 0.000 0.380 82 K N 3.816 124.218 120.400 0.004 0.000 2.472 82 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 82 K C -2.276 174.325 176.600 0.001 0.000 1.028 82 K CA -1.014 55.275 56.287 0.004 0.000 1.045 82 K CB 0.453 32.956 32.500 0.004 0.000 0.902 82 K HN 0.161 nan 8.250 nan 0.000 0.478 83 P HA -0.026 nan 4.420 nan 0.000 0.261 83 P C 0.117 177.416 177.300 -0.001 0.000 1.183 83 P CA 0.915 64.014 63.100 -0.002 0.000 0.761 83 P CB 0.390 32.088 31.700 -0.003 0.000 0.785 84 G N 2.216 111.015 108.800 -0.002 0.000 2.132 84 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 84 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 84 G C -0.037 174.863 174.900 0.000 0.000 0.989 84 G CA -0.181 44.918 45.100 -0.001 0.000 0.676 84 G HN 0.546 nan 8.290 nan 0.000 0.522 85 M N 1.602 121.202 119.600 0.000 0.000 2.404 85 M HA 0.547 5.027 4.480 -0.000 0.000 0.338 85 M C 0.644 176.945 176.300 0.002 0.000 1.150 85 M CA -0.387 54.914 55.300 0.002 0.000 1.016 85 M CB 1.166 33.768 32.600 0.003 0.000 1.672 85 M HN 0.103 nan 8.290 nan 0.000 0.448 86 T N 3.310 117.865 114.554 0.003 0.000 2.932 86 T HA 0.072 4.422 4.350 -0.000 0.000 0.312 86 T C 1.057 175.760 174.700 0.005 0.000 1.071 86 T CA -0.148 61.954 62.100 0.003 0.000 1.128 86 T CB 0.787 69.657 68.868 0.003 0.000 0.984 86 T HN 0.749 nan 8.240 nan 0.000 0.549 87 R N 1.142 121.645 120.500 0.005 0.000 2.092 87 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 87 R C 1.632 177.937 176.300 0.009 0.000 1.119 87 R CA 1.147 57.251 56.100 0.007 0.000 0.970 87 R CB 0.084 30.389 30.300 0.007 0.000 0.864 87 R HN 0.511 nan 8.270 nan 0.000 0.440 88 E N 0.438 120.642 120.200 0.007 0.000 2.299 88 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 88 E C 1.210 177.814 176.600 0.007 0.000 0.998 88 E CA 0.510 56.915 56.400 0.007 0.000 0.851 88 E CB -0.082 29.622 29.700 0.006 0.000 0.795 88 E HN 0.389 nan 8.360 nan 0.000 0.492 89 D N 0.446 120.850 120.400 0.007 0.000 2.178 89 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 89 D C 1.899 178.204 176.300 0.008 0.000 0.974 89 D CA 0.441 54.445 54.000 0.006 0.000 0.841 89 D CB 0.275 41.078 40.800 0.005 0.000 0.953 89 D HN 0.181 nan 8.370 nan 0.000 0.478 90 L N 0.182 121.411 121.223 0.009 0.000 2.307 90 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 90 L C 2.034 178.913 176.870 0.014 0.000 1.099 90 L CA 0.272 55.119 54.840 0.011 0.000 0.816 90 L CB 0.034 42.100 42.059 0.012 0.000 0.952 90 L HN -0.040 nan 8.230 nan 0.000 0.455 91 L N -0.602 120.629 121.223 0.014 0.000 2.465 91 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 91 L C 1.886 178.765 176.870 0.014 0.000 1.145 91 L CA 1.338 56.187 54.840 0.015 0.000 0.834 91 L CB -0.222 41.845 42.059 0.014 0.000 0.944 91 L HN 0.256 nan 8.230 nan 0.000 0.451 92 M N -1.224 118.383 119.600 0.012 0.000 2.384 92 M HA -0.016 4.464 4.480 -0.000 0.000 0.258 92 M C 2.101 178.407 176.300 0.011 0.000 1.130 92 M CA 1.191 56.497 55.300 0.010 0.000 1.187 92 M CB -0.715 31.889 32.600 0.008 0.000 1.307 92 M HN 0.119 nan 8.290 nan 0.000 0.468 93 K N 0.430 120.837 120.400 0.011 0.000 2.001 93 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 93 K C 1.760 178.368 176.600 0.014 0.000 1.050 93 K CA 1.730 58.023 56.287 0.011 0.000 0.934 93 K CB -0.362 32.144 32.500 0.011 0.000 0.718 93 K HN 0.235 nan 8.250 nan 0.000 0.443 94 N N 0.795 119.505 118.700 0.016 0.000 2.043 94 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 94 N C 1.717 177.238 175.510 0.019 0.000 1.037 94 N CA 1.620 54.681 53.050 0.020 0.000 0.851 94 N CB -0.582 37.918 38.487 0.023 0.000 1.027 94 N HN 0.245 nan 8.380 nan 0.000 0.422 95 A N 0.232 123.063 122.820 0.018 0.000 1.940 95 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 95 A C 2.353 179.944 177.584 0.012 0.000 1.176 95 A CA 1.978 54.026 52.037 0.018 0.000 0.631 95 A CB -1.185 17.827 19.000 0.019 0.000 0.814 95 A HN 0.388 nan 8.150 nan 0.000 0.446 96 G N -0.440 108.366 108.800 0.010 0.000 2.421 96 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 96 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 96 G C 1.502 176.406 174.900 0.007 0.000 1.143 96 G CA 0.973 46.076 45.100 0.006 0.000 0.784 96 G HN 0.478 nan 8.290 nan 0.000 0.541 97 I N 0.245 120.824 120.570 0.014 0.000 2.233 97 I HA -0.094 4.075 4.170 -0.000 0.000 0.243 97 I C 2.708 178.839 176.117 0.023 0.000 1.093 97 I CA 0.351 61.663 61.300 0.021 0.000 1.380 97 I CB -0.111 37.904 38.000 0.025 0.000 1.067 97 I HN -0.004 nan 8.210 nan 0.000 0.413 98 V N 1.930 121.856 119.914 0.020 0.000 2.407 98 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 98 V C 2.394 178.491 176.094 0.006 0.000 1.055 98 V CA 2.258 64.570 62.300 0.019 0.000 1.049 98 V CB -0.793 31.041 31.823 0.017 0.000 0.662 98 V HN 0.548 nan 8.190 nan 0.000 0.455 99 K N 0.506 120.904 120.400 -0.004 0.000 2.366 99 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 99 K C 1.884 178.465 176.600 -0.032 0.000 1.044 99 K CA 1.585 57.859 56.287 -0.022 0.000 0.973 99 K CB -0.077 32.409 32.500 -0.023 0.000 0.767 99 K HN 0.551 nan 8.250 nan 0.000 0.475 100 E N 0.968 121.155 120.200 -0.022 0.000 2.140 100 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 100 E C 1.724 178.290 176.600 -0.058 0.000 0.973 100 E CA 0.446 56.822 56.400 -0.040 0.000 0.829 100 E CB 0.234 29.922 29.700 -0.019 0.000 0.781 100 E HN 0.167 nan 8.360 nan 0.000 0.466 101 V N 0.964 120.878 119.914 0.000 0.000 2.270 101 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 101 V C 2.375 178.470 176.094 0.001 0.000 1.043 101 V CA 2.206 64.537 62.300 0.051 0.000 1.014 101 V CB -0.804 31.092 31.823 0.122 0.000 0.645 101 V HN 0.365 nan 8.190 nan 0.000 0.447 102 T N -0.380 114.174 114.554 0.001 0.000 2.699 102 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 102 T C 1.614 176.280 174.700 -0.057 0.000 1.036 102 T CA 1.952 64.045 62.100 -0.012 0.000 1.147 102 T CB -0.427 68.428 68.868 -0.021 0.000 0.862 102 T HN 0.479 nan 8.240 nan 0.000 0.446 103 D N 0.802 121.150 120.400 -0.087 0.000 2.092 103 D HA -0.066 4.573 4.640 -0.000 0.000 0.193 103 D C 2.184 178.382 176.300 -0.170 0.000 0.994 103 D CA 1.055 54.984 54.000 -0.117 0.000 0.828 103 D CB -0.474 40.258 40.800 -0.114 0.000 0.963 103 D HN 0.244 nan 8.370 nan 0.000 0.450 104 N N -0.166 118.370 118.700 -0.273 0.000 2.120 104 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 104 N C 1.764 177.117 175.510 -0.262 0.000 1.024 104 N CA 0.991 53.766 53.050 -0.459 0.000 0.852 104 N CB -0.276 37.523 38.487 -1.147 0.000 1.003 104 N HN 0.385 nan 8.380 nan 0.000 0.424 105 I N -2.704 117.816 120.570 -0.083 0.000 2.761 105 I HA 0.064 4.234 4.170 -0.000 0.000 0.261 105 I C 1.463 177.617 176.117 0.061 0.000 1.198 105 I CA 1.080 62.461 61.300 0.135 0.000 1.482 105 I CB -0.207 37.919 38.000 0.210 0.000 1.100 105 I HN -0.045 nan 8.210 nan 0.000 0.445 106 M N 0.975 120.560 119.600 -0.025 0.000 2.557 106 M HA 0.008 4.488 4.480 -0.000 0.000 0.259 106 M C 1.708 177.949 176.300 -0.099 0.000 1.086 106 M CA 1.114 56.389 55.300 -0.042 0.000 1.096 106 M CB -0.997 31.569 32.600 -0.057 0.000 1.424 106 M HN 0.377 nan 8.290 nan 0.000 0.488 107 K N -0.833 119.453 120.400 -0.190 0.000 2.432 107 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 107 K C 1.019 177.276 176.600 -0.571 0.000 1.038 107 K CA 0.714 56.766 56.287 -0.392 0.000 0.986 107 K CB 0.216 32.392 32.500 -0.541 0.000 0.782 107 K HN 0.495 nan 8.250 nan 0.000 0.485 108 H N -1.820 117.255 119.070 0.008 0.000 3.643 108 H HA 0.223 4.779 4.556 -0.000 0.000 0.256 108 H C -0.119 175.223 175.328 0.023 0.000 1.107 108 H CA -0.044 56.018 56.048 0.023 0.000 1.175 108 H CB 1.226 31.018 29.762 0.049 0.000 1.519 108 H HN -0.136 nan 8.280 nan 0.000 0.565 109 S N 1.233 117.001 115.700 0.113 0.000 2.596 109 S HA 0.243 4.713 4.470 -0.000 0.000 0.318 109 S C 0.979 175.602 174.600 0.038 0.000 1.097 109 S CA -0.601 57.644 58.200 0.075 0.000 1.080 109 S CB 2.778 66.026 63.200 0.080 0.000 0.991 109 S HN 0.165 nan 8.310 nan 0.000 0.471 110 K N 2.197 122.614 120.400 0.027 0.000 2.155 110 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 110 K C 0.631 177.242 176.600 0.017 0.000 1.052 110 K CA 0.715 57.010 56.287 0.013 0.000 0.948 110 K CB 0.083 32.588 32.500 0.009 0.000 0.728 110 K HN 0.576 nan 8.250 nan 0.000 0.448 111 N N 0.607 119.322 118.700 0.026 0.000 2.646 111 N HA 0.141 4.881 4.740 -0.000 0.000 0.296 111 N C -2.783 172.750 175.510 0.038 0.000 1.886 111 N CA -0.973 52.095 53.050 0.031 0.000 0.855 111 N CB 0.978 39.482 38.487 0.027 0.000 1.336 111 N HN -0.051 nan 8.380 nan 0.000 0.496 112 P HA 0.303 nan 4.420 nan 0.000 0.279 112 P C -0.386 176.946 177.300 0.054 0.000 1.282 112 P CA -0.366 62.762 63.100 0.047 0.000 0.788 112 P CB 1.822 33.552 31.700 0.050 0.000 1.139 113 I N 0.352 120.954 120.570 0.053 0.000 2.412 113 I HA 0.372 4.542 4.170 -0.000 0.000 0.296 113 I C 0.274 176.429 176.117 0.064 0.000 0.987 113 I CA -0.951 60.385 61.300 0.061 0.000 1.180 113 I CB 1.250 39.282 38.000 0.052 0.000 1.340 113 I HN 0.151 nan 8.210 nan 0.000 0.455 114 I N 6.733 127.350 120.570 0.077 0.000 2.530 114 I HA 0.465 4.635 4.170 -0.000 0.000 0.297 114 I C -0.652 175.511 176.117 0.077 0.000 1.011 114 I CA -0.655 60.690 61.300 0.075 0.000 1.107 114 I CB 2.347 40.395 38.000 0.080 0.000 1.285 114 I HN 0.334 nan 8.210 nan 0.000 0.436 115 I N 5.869 126.479 120.570 0.067 0.000 2.447 115 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 115 I C -0.651 175.503 176.117 0.063 0.000 1.023 115 I CA -0.791 60.550 61.300 0.067 0.000 1.083 115 I CB 2.046 40.081 38.000 0.058 0.000 1.245 115 I HN 0.142 nan 8.210 nan 0.000 0.434 116 V N 7.071 127.025 119.914 0.066 0.000 2.481 116 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 116 V C 0.454 176.586 176.094 0.064 0.000 1.042 116 V CA -0.307 62.028 62.300 0.058 0.000 0.928 116 V CB 1.929 33.781 31.823 0.048 0.000 0.986 116 V HN 0.571 nan 8.190 nan 0.000 0.462 117 V N 2.237 122.186 119.914 0.059 0.000 3.172 117 V HA 0.182 4.302 4.120 -0.000 0.000 0.343 117 V C 0.417 176.547 176.094 0.060 0.000 1.429 117 V CA -0.091 62.248 62.300 0.066 0.000 1.149 117 V CB 0.542 32.401 31.823 0.060 0.000 1.106 117 V HN 0.783 nan 8.190 nan 0.000 0.526 118 S N 1.609 117.342 115.700 0.055 0.000 2.537 118 S HA 0.414 4.884 4.470 -0.000 0.000 0.275 118 S C -0.015 174.619 174.600 0.056 0.000 1.272 118 S CA -0.310 57.919 58.200 0.048 0.000 1.050 118 S CB 0.831 64.055 63.200 0.039 0.000 0.961 118 S HN 0.559 nan 8.310 nan 0.000 0.496 119 N N 3.254 121.985 118.700 0.052 0.000 2.473 119 N HA 0.330 5.070 4.740 -0.000 0.000 0.291 119 N C -2.653 172.886 175.510 0.050 0.000 1.083 119 N CA -1.662 51.425 53.050 0.061 0.000 0.951 119 N CB 1.030 39.547 38.487 0.050 0.000 1.164 119 N HN 0.367 nan 8.380 nan 0.000 0.480 120 P HA 0.005 nan 4.420 nan 0.000 0.276 120 P C 0.601 177.953 177.300 0.086 0.000 1.235 120 P CA -0.305 62.845 63.100 0.083 0.000 0.772 120 P CB 1.301 33.042 31.700 0.069 0.000 0.871 121 L N 3.910 125.205 121.223 0.119 0.000 1.944 121 L HA -0.203 4.137 4.340 -0.000 0.000 0.218 121 L C 2.001 178.911 176.870 0.067 0.000 1.075 121 L CA 2.124 57.021 54.840 0.094 0.000 0.767 121 L CB -1.101 41.023 42.059 0.109 0.000 0.890 121 L HN 0.336 nan 8.230 nan 0.000 0.434 122 D N -0.571 119.867 120.400 0.063 0.000 2.203 122 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 122 D C 2.235 178.577 176.300 0.071 0.000 0.997 122 D CA 1.894 55.945 54.000 0.086 0.000 0.863 122 D CB -0.062 40.782 40.800 0.073 0.000 0.928 122 D HN 0.462 nan 8.370 nan 0.000 0.458 123 I N 0.204 120.803 120.570 0.049 0.000 2.296 123 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 123 I C 2.342 178.484 176.117 0.042 0.000 1.087 123 I CA 0.473 61.796 61.300 0.038 0.000 1.393 123 I CB -0.149 37.868 38.000 0.028 0.000 1.093 123 I HN -0.077 nan 8.210 nan 0.000 0.421 124 M N 0.277 119.896 119.600 0.031 0.000 2.267 124 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 124 M C 2.296 178.580 176.300 -0.025 0.000 1.063 124 M CA 1.698 57.009 55.300 0.018 0.000 1.090 124 M CB -1.661 30.956 32.600 0.028 0.000 1.392 124 M HN 0.230 nan 8.290 nan 0.000 0.422 125 T N -1.225 113.292 114.554 -0.062 0.000 2.867 125 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 125 T C 1.711 176.132 174.700 -0.465 0.000 1.057 125 T CA 1.687 63.682 62.100 -0.174 0.000 1.136 125 T CB -0.413 68.395 68.868 -0.099 0.000 0.874 125 T HN 0.533 nan 8.240 nan 0.000 0.466 126 H N 0.502 119.244 119.070 -0.545 0.000 2.395 126 H HA 0.080 4.636 4.556 -0.000 0.000 0.299 126 H C 2.016 177.266 175.328 -0.130 0.000 1.070 126 H CA 0.985 56.721 56.048 -0.521 0.000 1.356 126 H CB -0.307 29.310 29.762 -0.240 0.000 1.401 126 H HN 0.089 nan 8.280 nan 0.000 0.524 127 V N 0.785 120.678 119.914 -0.034 0.000 2.295 127 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 127 V C 2.707 178.749 176.094 -0.087 0.000 1.049 127 V CA 1.683 63.968 62.300 -0.026 0.000 1.024 127 V CB -1.140 30.700 31.823 0.027 0.000 0.648 127 V HN 0.708 nan 8.190 nan 0.000 0.447 128 A N -0.984 121.798 122.820 -0.063 0.000 1.933 128 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 128 A C 1.933 179.501 177.584 -0.026 0.000 1.175 128 A CA 1.892 53.908 52.037 -0.035 0.000 0.628 128 A CB -0.861 18.139 19.000 -0.001 0.000 0.814 128 A HN 0.731 nan 8.150 nan 0.000 0.444 129 W N 1.368 122.525 121.300 -0.239 0.000 2.332 129 W HA -0.262 4.398 4.660 -0.000 0.000 0.321 129 W C 2.290 178.708 176.519 -0.167 0.000 1.219 129 W CA 3.120 60.349 57.345 -0.194 0.000 1.277 129 W CB -0.803 28.498 29.460 -0.265 0.000 1.161 129 W HN 0.325 nan 8.180 nan 0.000 0.476 130 V N 0.464 120.056 119.914 -0.536 0.000 2.343 130 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 130 V C 2.384 178.228 176.094 -0.416 0.000 1.051 130 V CA 2.055 63.945 62.300 -0.684 0.000 1.036 130 V CB -1.049 30.492 31.823 -0.469 0.000 0.654 130 V HN 0.126 nan 8.190 nan 0.000 0.451 131 R N 1.743 122.089 120.500 -0.256 0.000 2.120 131 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 131 R C 2.800 179.002 176.300 -0.164 0.000 1.123 131 R CA 1.749 57.745 56.100 -0.173 0.000 0.975 131 R CB -1.305 28.928 30.300 -0.111 0.000 0.866 131 R HN 0.855 nan 8.270 nan 0.000 0.446 132 S N -0.838 114.760 115.700 -0.170 0.000 2.357 132 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 132 S C 1.553 176.067 174.600 -0.142 0.000 1.031 132 S CA 1.366 59.495 58.200 -0.118 0.000 0.982 132 S CB -0.158 63.011 63.200 -0.052 0.000 0.853 132 S HN 0.472 nan 8.310 nan 0.000 0.458 133 G N 0.674 109.330 108.800 -0.239 0.000 2.131 133 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.223 133 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.223 133 G C -0.134 174.694 174.900 -0.120 0.000 0.990 133 G CA 0.238 45.211 45.100 -0.211 0.000 0.671 133 G HN 0.581 nan 8.290 nan 0.000 0.521 134 L N 0.143 121.326 121.223 -0.067 0.000 2.387 134 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 134 L C -1.801 175.215 176.870 0.244 0.000 1.059 134 L CA -2.520 52.367 54.840 0.079 0.000 0.801 134 L CB 0.908 43.039 42.059 0.121 0.000 1.223 134 L HN -0.149 nan 8.230 nan 0.000 0.456 135 P HA 0.049 nan 4.420 nan 0.000 0.269 135 P C -0.150 177.384 177.300 0.390 0.000 1.215 135 P CA -0.418 62.859 63.100 0.295 0.000 0.780 135 P CB 0.470 32.261 31.700 0.151 0.000 0.898 136 K N 1.334 121.924 120.400 0.317 0.000 2.211 136 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 136 K C 0.888 177.457 176.600 -0.051 0.000 1.047 136 K CA 1.597 57.834 56.287 -0.083 0.000 0.935 136 K CB -0.384 31.816 32.500 -0.499 0.000 0.728 136 K HN 0.218 nan 8.250 nan 0.000 0.452 137 E N 1.008 121.209 120.200 0.001 0.000 2.401 137 E HA -0.064 4.286 4.350 -0.000 0.000 0.199 137 E C 1.078 177.701 176.600 0.039 0.000 1.023 137 E CA 0.799 57.196 56.400 -0.004 0.000 0.859 137 E CB 0.041 29.741 29.700 0.001 0.000 0.780 137 E HN 0.310 nan 8.360 nan 0.000 0.523 138 R N -0.075 120.479 120.500 0.090 0.000 2.507 138 R HA 0.239 4.579 4.340 -0.000 0.000 0.298 138 R C -0.802 175.578 176.300 0.134 0.000 0.999 138 R CA -0.024 56.138 56.100 0.104 0.000 1.082 138 R CB 0.918 31.283 30.300 0.107 0.000 1.246 138 R HN -0.098 nan 8.270 nan 0.000 0.553 139 V N 2.534 122.539 119.914 0.152 0.000 2.612 139 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 139 V C -0.449 175.758 176.094 0.189 0.000 1.059 139 V CA -0.906 61.505 62.300 0.184 0.000 0.886 139 V CB 2.019 34.014 31.823 0.287 0.000 1.007 139 V HN 0.158 nan 8.190 nan 0.000 0.426 140 I N 1.373 122.035 120.570 0.154 0.000 2.994 140 I HA 1.040 5.210 4.170 -0.000 0.000 0.306 140 I C 0.024 176.220 176.117 0.132 0.000 1.195 140 I CA -0.813 60.581 61.300 0.155 0.000 1.001 140 I CB 2.634 40.691 38.000 0.095 0.000 1.244 140 I HN 0.633 nan 8.210 nan 0.000 0.437 141 G N 3.794 112.676 108.800 0.136 0.000 2.453 141 G HA2 0.586 4.546 3.960 -0.000 0.000 0.323 141 G HA3 0.586 4.546 3.960 -0.000 0.000 0.323 141 G C -0.944 174.008 174.900 0.087 0.000 1.198 141 G CA -0.726 44.437 45.100 0.105 0.000 0.959 141 G HN 0.563 nan 8.290 nan 0.000 0.482 142 M N 2.259 121.908 119.600 0.082 0.000 2.080 142 M HA 0.607 5.087 4.480 -0.000 0.000 0.350 142 M C 0.172 176.528 176.300 0.092 0.000 1.173 142 M CA -0.634 54.714 55.300 0.079 0.000 1.052 142 M CB 0.736 33.382 32.600 0.077 0.000 1.577 142 M HN 0.697 nan 8.290 nan 0.000 0.455 143 A N 4.079 126.942 122.820 0.072 0.000 1.519 143 A HA 0.319 4.639 4.320 -0.000 0.000 0.210 143 A C 1.384 178.995 177.584 0.046 0.000 1.889 143 A CA 0.564 52.642 52.037 0.068 0.000 1.478 143 A CB -0.957 18.002 19.000 -0.069 0.000 1.432 143 A HN 0.732 nan 8.150 nan 0.000 0.340 144 G N 0.547 109.355 108.800 0.014 0.000 2.446 144 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 144 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 144 G C 1.493 176.426 174.900 0.056 0.000 1.168 144 G CA 1.880 46.994 45.100 0.024 0.000 0.771 144 G HN 0.489 nan 8.290 nan 0.000 0.551 145 V N 0.899 120.846 119.914 0.055 0.000 2.278 145 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 145 V C 2.725 178.855 176.094 0.061 0.000 1.062 145 V CA 1.929 64.261 62.300 0.053 0.000 1.038 145 V CB -0.568 31.283 31.823 0.048 0.000 0.646 145 V HN 0.387 nan 8.190 nan 0.000 0.447 146 L N 0.209 121.480 121.223 0.080 0.000 2.093 146 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 146 L C 2.024 178.946 176.870 0.087 0.000 1.085 146 L CA 2.016 56.904 54.840 0.081 0.000 0.755 146 L CB -0.942 41.179 42.059 0.103 0.000 0.904 146 L HN 0.311 nan 8.230 nan 0.000 0.435 147 D N -0.042 120.431 120.400 0.122 0.000 2.149 147 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 147 D C 2.177 178.561 176.300 0.140 0.000 0.972 147 D CA 1.338 55.417 54.000 0.132 0.000 0.835 147 D CB -0.038 40.846 40.800 0.140 0.000 0.966 147 D HN 0.499 nan 8.370 nan 0.000 0.476 148 A N 1.135 124.029 122.820 0.123 0.000 1.969 148 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 148 A C 2.260 179.881 177.584 0.061 0.000 1.169 148 A CA 1.791 53.910 52.037 0.136 0.000 0.635 148 A CB -0.431 18.622 19.000 0.089 0.000 0.810 148 A HN 0.225 nan 8.150 nan 0.000 0.445 149 A N 0.275 123.109 122.820 0.022 0.000 1.828 149 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 149 A C 2.210 179.716 177.584 -0.130 0.000 1.203 149 A CA 1.501 53.514 52.037 -0.040 0.000 0.614 149 A CB -0.613 18.375 19.000 -0.021 0.000 0.844 149 A HN 0.513 nan 8.150 nan 0.000 0.445 150 R N -1.804 118.603 120.500 -0.155 0.000 2.103 150 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 150 R C 2.016 177.889 176.300 -0.713 0.000 1.142 150 R CA 1.724 57.559 56.100 -0.442 0.000 0.960 150 R CB -0.631 29.536 30.300 -0.221 0.000 0.858 150 R HN 0.569 nan 8.270 nan 0.000 0.439 151 F N 1.846 121.594 119.950 -0.337 0.000 2.171 151 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 151 F C 2.013 177.742 175.800 -0.119 0.000 1.090 151 F CA 1.344 59.280 58.000 -0.106 0.000 1.293 151 F CB -0.205 38.819 39.000 0.040 0.000 1.013 151 F HN -0.175 nan 8.300 nan 0.000 0.486 152 R N -0.220 120.146 120.500 -0.224 0.000 2.115 152 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 152 R C 2.437 178.605 176.300 -0.220 0.000 1.100 152 R CA 1.410 57.344 56.100 -0.278 0.000 0.980 152 R CB -0.447 29.746 30.300 -0.178 0.000 0.875 152 R HN 0.411 nan 8.270 nan 0.000 0.445 153 S N -0.463 115.069 115.700 -0.279 0.000 2.489 153 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 153 S C 1.653 176.194 174.600 -0.097 0.000 0.995 153 S CA 0.407 58.475 58.200 -0.219 0.000 0.934 153 S CB -0.250 62.792 63.200 -0.263 0.000 0.771 153 S HN 0.250 nan 8.310 nan 0.000 0.522 154 F N 1.408 121.376 119.950 0.031 0.000 2.219 154 F HA 0.289 4.816 4.527 0.000 0.000 0.294 154 F C 2.168 177.975 175.800 0.013 0.000 1.086 154 F CA 0.261 58.293 58.000 0.054 0.000 1.330 154 F CB -0.220 38.863 39.000 0.138 0.000 1.047 154 F HN 0.160 nan 8.300 nan 0.000 0.495 155 I N 0.227 120.860 120.570 0.106 0.000 2.493 155 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 155 I C 2.586 178.703 176.117 0.000 0.000 1.160 155 I CA 0.902 62.204 61.300 0.004 0.000 1.445 155 I CB -0.635 37.269 38.000 -0.159 0.000 1.086 155 I HN 0.095 nan 8.210 nan 0.000 0.433 156 A N 1.079 123.895 122.820 -0.007 0.000 1.872 156 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 156 A C 2.346 179.944 177.584 0.023 0.000 1.187 156 A CA 1.245 53.278 52.037 -0.008 0.000 0.614 156 A CB -0.501 18.483 19.000 -0.026 0.000 0.826 156 A HN 0.294 nan 8.150 nan 0.000 0.442 157 M N -1.107 118.529 119.600 0.061 0.000 2.202 157 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 157 M C 2.078 178.410 176.300 0.053 0.000 1.063 157 M CA 1.887 57.228 55.300 0.069 0.000 1.097 157 M CB -0.253 32.418 32.600 0.118 0.000 1.382 157 M HN 0.465 nan 8.290 nan 0.000 0.413 158 E N 0.723 120.958 120.200 0.058 0.000 2.051 158 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 158 E C 1.716 178.331 176.600 0.024 0.000 0.979 158 E CA 1.047 57.473 56.400 0.042 0.000 0.803 158 E CB 0.010 29.741 29.700 0.052 0.000 0.761 158 E HN 0.441 nan 8.360 nan 0.000 0.451 159 L N -1.197 120.035 121.223 0.016 0.000 2.529 159 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 159 L C 1.082 177.954 176.870 0.003 0.000 1.113 159 L CA 0.328 55.172 54.840 0.006 0.000 0.861 159 L CB 0.039 42.097 42.059 -0.003 0.000 1.012 159 L HN 0.381 nan 8.230 nan 0.000 0.461 160 G N 1.492 110.295 108.800 0.005 0.000 2.246 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 160 G C 0.065 174.962 174.900 -0.004 0.000 1.055 160 G CA 0.410 45.511 45.100 0.002 0.000 0.851 160 G HN 0.281 nan 8.290 nan 0.000 0.500 161 V N -3.626 116.282 119.914 -0.010 0.000 3.181 161 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 161 V C 0.874 176.956 176.094 -0.020 0.000 1.173 161 V CA -0.319 61.972 62.300 -0.015 0.000 1.052 161 V CB 1.452 33.264 31.823 -0.018 0.000 1.123 161 V HN 1.080 nan 8.190 nan 0.000 0.454 162 S N 0.279 115.966 115.700 -0.021 0.000 2.533 162 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 162 S C 0.894 175.473 174.600 -0.034 0.000 1.304 162 S CA -0.264 57.921 58.200 -0.025 0.000 1.063 162 S CB 0.045 63.233 63.200 -0.021 0.000 0.881 162 S HN 0.703 nan 8.310 nan 0.000 0.493 163 M N 3.757 123.335 119.600 -0.037 0.000 2.632 163 M HA -0.078 4.402 4.480 -0.000 0.000 0.256 163 M C 2.052 178.324 176.300 -0.047 0.000 1.080 163 M CA 0.859 56.129 55.300 -0.050 0.000 1.084 163 M CB -0.149 32.420 32.600 -0.053 0.000 1.439 163 M HN 0.801 nan 8.290 nan 0.000 0.509 164 Q N 0.178 119.956 119.800 -0.036 0.000 2.424 164 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 164 Q C 0.356 176.335 176.000 -0.034 0.000 0.933 164 Q CA 0.732 56.516 55.803 -0.032 0.000 0.929 164 Q CB 0.494 29.218 28.738 -0.024 0.000 1.037 164 Q HN 0.356 nan 8.270 nan 0.000 0.511 165 D N 0.202 120.580 120.400 -0.036 0.000 2.368 165 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 165 D C -0.409 175.864 176.300 -0.045 0.000 1.112 165 D CA 0.217 54.196 54.000 -0.035 0.000 0.834 165 D CB 0.554 41.337 40.800 -0.029 0.000 0.953 165 D HN 0.271 nan 8.370 nan 0.000 0.505 166 I N 1.030 121.564 120.570 -0.059 0.000 2.389 166 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 166 I C -0.192 175.875 176.117 -0.084 0.000 0.999 166 I CA -0.864 60.387 61.300 -0.081 0.000 1.129 166 I CB 1.664 39.595 38.000 -0.115 0.000 1.288 166 I HN -0.293 nan 8.210 nan 0.000 0.444 167 N N 5.384 124.040 118.700 -0.074 0.000 2.424 167 N HA 0.650 5.390 4.740 -0.000 0.000 0.271 167 N C -1.074 174.401 175.510 -0.057 0.000 0.985 167 N CA -0.319 52.699 53.050 -0.054 0.000 0.921 167 N CB 1.606 40.074 38.487 -0.032 0.000 1.149 167 N HN 0.689 nan 8.380 nan 0.000 0.492 168 A N 3.160 125.955 122.820 -0.041 0.000 2.291 168 A HA 0.387 4.706 4.320 -0.000 0.000 0.311 168 A C -0.538 177.128 177.584 0.137 0.000 1.224 168 A CA -0.746 51.302 52.037 0.019 0.000 0.821 168 A CB 0.344 19.319 19.000 -0.042 0.000 1.172 168 A HN 0.808 nan 8.150 nan 0.000 0.494 169 C N 4.003 123.416 119.300 0.189 0.000 2.349 169 C HA 0.624 5.083 4.460 -0.000 0.000 0.348 169 C C -0.275 174.816 174.990 0.168 0.000 1.223 169 C CA 0.023 59.142 59.018 0.169 0.000 1.746 169 C CB -1.362 26.507 27.740 0.215 0.000 2.360 169 C HN 0.621 nan 8.230 nan 0.000 0.533 170 V N 8.950 128.933 119.914 0.115 0.000 2.419 170 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 170 V C 0.049 176.153 176.094 0.017 0.000 1.017 170 V CA -0.224 62.116 62.300 0.067 0.000 0.844 170 V CB 1.077 32.949 31.823 0.081 0.000 1.011 170 V HN 0.807 nan 8.190 nan 0.000 0.429 171 L N 3.253 124.466 121.223 -0.016 0.000 2.544 171 L HA 0.950 5.290 4.340 -0.000 0.000 0.256 171 L C 1.289 178.114 176.870 -0.075 0.000 1.097 171 L CA 0.242 55.048 54.840 -0.057 0.000 0.812 171 L CB 1.104 43.098 42.059 -0.109 0.000 1.440 171 L HN 0.828 nan 8.230 nan 0.000 0.496 172 G N -0.587 108.159 108.800 -0.091 0.000 2.562 172 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.250 172 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.250 172 G C -0.023 174.817 174.900 -0.101 0.000 1.269 172 G CA -0.284 44.765 45.100 -0.085 0.000 0.919 172 G HN 1.080 nan 8.290 nan 0.000 0.574 173 G N -2.536 106.198 108.800 -0.110 0.000 3.286 173 G HA2 0.663 4.623 3.960 -0.000 0.000 0.166 173 G HA3 0.663 4.623 3.960 -0.000 0.000 0.166 173 G C -0.163 174.597 174.900 -0.234 0.000 1.155 173 G CA 0.315 45.295 45.100 -0.200 0.000 0.871 173 G HN 0.853 nan 8.290 nan 0.000 0.637 174 H N -0.927 118.150 119.070 0.012 0.000 2.889 174 H HA 0.544 5.100 4.556 -0.000 0.000 0.279 174 H C 1.401 176.729 175.328 0.000 0.000 1.553 174 H CA 0.264 56.317 56.048 0.008 0.000 1.593 174 H CB 0.462 30.234 29.762 0.016 0.000 1.718 174 H HN 1.018 nan 8.280 nan 0.000 0.901 175 G N 0.498 109.393 108.800 0.158 0.000 2.634 175 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.309 175 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.309 175 G C 0.528 175.450 174.900 0.037 0.000 1.265 175 G CA 0.794 45.935 45.100 0.069 0.000 0.998 175 G HN 0.714 nan 8.290 nan 0.000 0.551 176 D N 1.434 121.846 120.400 0.020 0.000 2.349 176 D HA 0.253 4.893 4.640 -0.000 0.000 0.224 176 D C 2.368 178.666 176.300 -0.004 0.000 1.029 176 D CA 0.922 54.923 54.000 0.002 0.000 0.879 176 D CB -0.048 40.751 40.800 -0.002 0.000 0.906 176 D HN 0.609 nan 8.370 nan 0.000 0.528 177 A N 0.686 123.509 122.820 0.004 0.000 2.119 177 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 177 A C 1.333 178.899 177.584 -0.030 0.000 1.152 177 A CA -0.043 51.987 52.037 -0.011 0.000 0.708 177 A CB -0.172 18.825 19.000 -0.005 0.000 0.805 177 A HN 0.159 nan 8.150 nan 0.000 0.460 178 M N 1.054 120.641 119.600 -0.022 0.000 2.239 178 M HA 0.209 4.689 4.480 -0.000 0.000 0.348 178 M C -1.113 175.155 176.300 -0.053 0.000 1.239 178 M CA 0.516 55.792 55.300 -0.040 0.000 1.114 178 M CB 0.666 33.257 32.600 -0.014 0.000 1.641 178 M HN 0.000 nan 8.290 nan 0.000 0.453 179 V N 7.821 127.698 119.914 -0.062 0.000 2.271 179 V HA 0.289 4.408 4.120 -0.000 0.000 0.259 179 V C -2.161 173.898 176.094 -0.058 0.000 1.030 179 V CA -1.245 61.016 62.300 -0.066 0.000 0.957 179 V CB 0.332 32.108 31.823 -0.078 0.000 1.186 179 V HN 0.713 nan 8.190 nan 0.000 0.471 180 P HA 0.108 nan 4.420 nan 0.000 0.269 180 P C -0.204 177.084 177.300 -0.020 0.000 1.252 180 P CA 0.217 63.272 63.100 -0.076 0.000 0.780 180 P CB 1.372 32.925 31.700 -0.245 0.000 0.829 181 V N 5.749 125.689 119.914 0.043 0.000 2.313 181 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 181 V C 2.124 178.262 176.094 0.072 0.000 1.112 181 V CA -0.104 62.218 62.300 0.037 0.000 0.984 181 V CB 0.369 32.238 31.823 0.077 0.000 1.157 181 V HN 0.477 nan 8.190 nan 0.000 0.493 182 V N 2.814 122.759 119.914 0.051 0.000 2.594 182 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 182 V C 2.115 178.214 176.094 0.010 0.000 1.069 182 V CA 1.964 64.321 62.300 0.094 0.000 1.082 182 V CB -0.544 31.333 31.823 0.090 0.000 0.680 182 V HN 0.803 nan 8.190 nan 0.000 0.469 183 K N -0.656 119.663 120.400 -0.134 0.000 2.360 183 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 183 K C 1.085 177.564 176.600 -0.201 0.000 1.046 183 K CA 1.662 57.800 56.287 -0.250 0.000 0.945 183 K CB -0.259 31.959 32.500 -0.470 0.000 0.750 183 K HN 0.755 nan 8.250 nan 0.000 0.464 184 Y N -0.055 120.271 120.300 0.043 0.000 2.696 184 Y HA 0.169 4.719 4.550 0.000 0.000 0.260 184 Y C -0.327 175.590 175.900 0.028 0.000 1.165 184 Y CA -0.958 57.159 58.100 0.029 0.000 1.189 184 Y CB 1.334 39.810 38.460 0.027 0.000 1.180 184 Y HN -0.171 nan 8.280 nan 0.000 0.538 185 T N 1.473 116.121 114.554 0.156 0.000 2.756 185 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 185 T C 0.239 174.955 174.700 0.026 0.000 0.985 185 T CA -0.417 61.729 62.100 0.077 0.000 0.955 185 T CB 0.996 69.914 68.868 0.084 0.000 0.930 185 T HN 0.273 nan 8.240 nan 0.000 0.451 186 T N -0.398 114.154 114.554 -0.002 0.000 2.888 186 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 186 T C -0.837 173.840 174.700 -0.038 0.000 1.063 186 T CA -0.833 61.261 62.100 -0.010 0.000 1.010 186 T CB 1.500 70.374 68.868 0.011 0.000 1.214 186 T HN 0.236 nan 8.240 nan 0.000 0.533 187 V N 1.067 120.965 119.914 -0.027 0.000 2.462 187 V HA 0.672 4.792 4.120 -0.000 0.000 0.288 187 V C 0.522 176.604 176.094 -0.019 0.000 1.020 187 V CA -0.219 62.062 62.300 -0.031 0.000 0.857 187 V CB 0.252 32.056 31.823 -0.031 0.000 1.013 187 V HN 1.783 nan 8.190 nan 0.000 0.431 188 A N 3.605 126.413 122.820 -0.020 0.000 2.869 188 A HA 0.097 4.417 4.320 -0.000 0.000 0.280 188 A C 1.646 179.225 177.584 -0.010 0.000 1.458 188 A CA 1.214 53.242 52.037 -0.015 0.000 0.776 188 A CB -1.512 17.480 19.000 -0.013 0.000 1.028 188 A HN 2.680 nan 8.150 nan 0.000 0.547 189 G N -2.341 106.454 108.800 -0.009 0.000 2.179 189 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 189 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 189 G C 0.018 174.923 174.900 0.009 0.000 1.010 189 G CA 0.625 45.724 45.100 -0.001 0.000 0.736 189 G HN 1.615 nan 8.290 nan 0.000 0.513 190 I N 0.936 121.510 120.570 0.007 0.000 2.382 190 I HA 0.291 4.460 4.170 -0.000 0.000 0.285 190 I C -2.226 173.899 176.117 0.014 0.000 1.007 190 I CA -2.588 58.718 61.300 0.011 0.000 1.142 190 I CB 2.147 40.150 38.000 0.004 0.000 1.289 190 I HN -0.196 nan 8.210 nan 0.000 0.453 191 P HA -0.035 nan 4.420 nan 0.000 0.260 191 P C 1.196 178.505 177.300 0.017 0.000 1.172 191 P CA 0.246 63.363 63.100 0.028 0.000 0.760 191 P CB 0.354 32.072 31.700 0.029 0.000 0.773 192 I N 1.361 121.940 120.570 0.015 0.000 2.850 192 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 192 I C 1.474 177.604 176.117 0.021 0.000 1.257 192 I CA 1.606 62.913 61.300 0.012 0.000 1.465 192 I CB -0.725 37.280 38.000 0.008 0.000 1.091 192 I HN 0.216 nan 8.210 nan 0.000 0.467 193 S N 0.533 116.246 115.700 0.022 0.000 2.481 193 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 193 S C 1.116 175.723 174.600 0.013 0.000 0.996 193 S CA 1.156 59.367 58.200 0.018 0.000 0.942 193 S CB -0.538 62.668 63.200 0.011 0.000 0.768 193 S HN 0.551 nan 8.310 nan 0.000 0.520 194 D N 0.961 121.368 120.400 0.012 0.000 2.323 194 D HA 0.232 4.872 4.640 -0.000 0.000 0.209 194 D C 1.617 177.922 176.300 0.008 0.000 0.973 194 D CA 0.589 54.595 54.000 0.009 0.000 0.874 194 D CB 0.075 40.880 40.800 0.009 0.000 0.930 194 D HN 0.398 nan 8.370 nan 0.000 0.521 195 L N -0.698 120.531 121.223 0.009 0.000 2.453 195 L HA 0.252 4.592 4.340 -0.000 0.000 0.190 195 L C 0.656 177.533 176.870 0.011 0.000 1.093 195 L CA -0.014 54.831 54.840 0.008 0.000 0.834 195 L CB -0.137 41.925 42.059 0.005 0.000 1.090 195 L HN -0.086 nan 8.230 nan 0.000 0.489 196 L N 0.717 121.950 121.223 0.016 0.000 2.439 196 L HA 0.271 4.611 4.340 -0.000 0.000 0.261 196 L C -2.189 174.694 176.870 0.021 0.000 1.153 196 L CA -1.747 53.106 54.840 0.022 0.000 0.808 196 L CB 0.271 42.350 42.059 0.033 0.000 1.126 196 L HN -0.163 nan 8.230 nan 0.000 0.460 197 P HA 0.136 nan 4.420 nan 0.000 0.280 197 P C -0.017 177.295 177.300 0.020 0.000 1.244 197 P CA -0.298 62.812 63.100 0.016 0.000 0.784 197 P CB 1.360 33.068 31.700 0.013 0.000 0.913 198 A N 3.240 126.069 122.820 0.016 0.000 2.042 198 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 198 A C 1.762 179.355 177.584 0.015 0.000 1.167 198 A CA 1.814 53.861 52.037 0.016 0.000 0.649 198 A CB -0.882 18.123 19.000 0.009 0.000 0.809 198 A HN 0.507 nan 8.150 nan 0.000 0.457 199 E N -0.581 119.625 120.200 0.011 0.000 2.150 199 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 199 E C 2.066 178.672 176.600 0.010 0.000 0.985 199 E CA 1.705 58.109 56.400 0.007 0.000 0.814 199 E CB -0.612 29.091 29.700 0.004 0.000 0.752 199 E HN 0.647 nan 8.360 nan 0.000 0.466 200 T N 0.509 115.074 114.554 0.019 0.000 2.937 200 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 200 T C 1.974 176.702 174.700 0.046 0.000 1.051 200 T CA 0.432 62.547 62.100 0.025 0.000 1.141 200 T CB -0.120 68.765 68.868 0.029 0.000 0.879 200 T HN 0.061 nan 8.240 nan 0.000 0.459 201 I N 2.166 122.771 120.570 0.059 0.000 2.151 201 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 201 I C 2.248 178.408 176.117 0.071 0.000 1.080 201 I CA 1.382 62.739 61.300 0.096 0.000 1.339 201 I CB -0.522 37.531 38.000 0.088 0.000 1.039 201 I HN 0.211 nan 8.210 nan 0.000 0.409 202 D N 1.231 121.648 120.400 0.029 0.000 2.149 202 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 202 D C 2.096 178.388 176.300 -0.014 0.000 0.990 202 D CA 1.337 55.337 54.000 -0.001 0.000 0.839 202 D CB -0.213 40.582 40.800 -0.008 0.000 0.948 202 D HN 0.430 nan 8.370 nan 0.000 0.460 203 K N 0.294 120.690 120.400 -0.007 0.000 2.155 203 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 203 K C 2.355 178.929 176.600 -0.043 0.000 1.052 203 K CA 0.345 56.613 56.287 -0.031 0.000 0.948 203 K CB 0.021 32.503 32.500 -0.030 0.000 0.728 203 K HN 0.107 nan 8.250 nan 0.000 0.448 204 L N 0.454 121.690 121.223 0.022 0.000 2.056 204 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 204 L C 2.240 179.144 176.870 0.058 0.000 1.078 204 L CA 0.759 55.658 54.840 0.098 0.000 0.749 204 L CB -0.360 41.891 42.059 0.320 0.000 0.901 204 L HN -0.022 nan 8.230 nan 0.000 0.433 205 V N -0.473 119.415 119.914 -0.044 0.000 2.407 205 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 205 V C 2.461 178.473 176.094 -0.138 0.000 1.055 205 V CA 1.513 63.678 62.300 -0.224 0.000 1.049 205 V CB -0.431 31.275 31.823 -0.195 0.000 0.662 205 V HN 0.418 nan 8.190 nan 0.000 0.455 206 E N -0.100 120.048 120.200 -0.087 0.000 2.208 206 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 206 E C 2.295 178.853 176.600 -0.070 0.000 0.988 206 E CA 0.722 57.080 56.400 -0.071 0.000 0.828 206 E CB -0.220 29.444 29.700 -0.061 0.000 0.763 206 E HN 0.538 nan 8.360 nan 0.000 0.478 207 R N 0.502 120.937 120.500 -0.109 0.000 2.090 207 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 207 R C 2.052 178.373 176.300 0.034 0.000 1.110 207 R CA 1.519 57.523 56.100 -0.161 0.000 0.973 207 R CB -0.045 29.936 30.300 -0.532 0.000 0.869 207 R HN 0.012 nan 8.270 nan 0.000 0.440 208 T N 0.427 115.070 114.554 0.148 0.000 2.746 208 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 208 T C 1.718 176.480 174.700 0.104 0.000 1.039 208 T CA 1.323 63.566 62.100 0.237 0.000 1.142 208 T CB -0.217 68.700 68.868 0.081 0.000 0.866 208 T HN 0.303 nan 8.240 nan 0.000 0.444 209 R N 1.105 121.621 120.500 0.027 0.000 2.127 209 R HA -0.030 4.310 4.340 -0.000 0.000 0.238 209 R C 1.073 177.389 176.300 0.027 0.000 1.134 209 R CA 1.154 57.267 56.100 0.020 0.000 0.975 209 R CB 0.019 30.311 30.300 -0.013 0.000 0.865 209 R HN 0.261 nan 8.270 nan 0.000 0.447 210 N N -0.810 117.902 118.700 0.019 0.000 2.234 210 N HA 0.054 4.794 4.740 -0.000 0.000 0.227 210 N C 0.913 176.438 175.510 0.024 0.000 1.151 210 N CA 0.380 53.434 53.050 0.006 0.000 0.865 210 N CB 1.196 39.674 38.487 -0.015 0.000 1.066 210 N HN 0.270 nan 8.380 nan 0.000 0.515 211 G N 0.877 109.722 108.800 0.076 0.000 2.505 211 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 211 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 211 G C 1.476 176.412 174.900 0.060 0.000 1.145 211 G CA 1.283 46.459 45.100 0.125 0.000 0.761 211 G HN 0.385 nan 8.290 nan 0.000 0.571 212 G N 0.718 109.518 108.800 0.001 0.000 2.422 212 G HA2 0.133 4.092 3.960 -0.000 0.000 0.218 212 G HA3 0.133 4.092 3.960 -0.000 0.000 0.218 212 G C 1.995 176.879 174.900 -0.027 0.000 1.140 212 G CA 1.349 46.431 45.100 -0.029 0.000 0.775 212 G HN 0.666 nan 8.290 nan 0.000 0.545 213 A N 0.669 123.469 122.820 -0.032 0.000 1.969 213 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 213 A C 2.070 179.612 177.584 -0.071 0.000 1.169 213 A CA 1.912 53.921 52.037 -0.046 0.000 0.635 213 A CB -0.370 18.604 19.000 -0.043 0.000 0.810 213 A HN 0.472 nan 8.150 nan 0.000 0.445 214 E N -0.045 120.125 120.200 -0.050 0.000 2.038 214 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 214 E C 1.837 178.366 176.600 -0.117 0.000 1.000 214 E CA 1.594 57.944 56.400 -0.083 0.000 0.803 214 E CB -0.175 29.543 29.700 0.029 0.000 0.750 214 E HN 0.474 nan 8.360 nan 0.000 0.448 215 I N 0.982 121.557 120.570 0.010 0.000 2.127 215 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 215 I C 2.555 178.673 176.117 0.002 0.000 1.075 215 I CA 0.976 62.311 61.300 0.058 0.000 1.334 215 I CB -1.404 36.617 38.000 0.035 0.000 1.040 215 I HN 0.124 nan 8.210 nan 0.000 0.405 216 V N 1.157 121.053 119.914 -0.030 0.000 2.568 216 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 216 V C 2.598 178.654 176.094 -0.063 0.000 1.072 216 V CA 1.782 64.066 62.300 -0.027 0.000 1.084 216 V CB -0.796 31.012 31.823 -0.025 0.000 0.676 216 V HN 0.518 nan 8.190 nan 0.000 0.469 217 E N -0.314 119.788 120.200 -0.164 0.000 2.106 217 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 217 E C 2.056 178.540 176.600 -0.194 0.000 0.984 217 E CA 1.382 57.644 56.400 -0.230 0.000 0.806 217 E CB -0.054 29.415 29.700 -0.386 0.000 0.750 217 E HN 0.743 nan 8.360 nan 0.000 0.458 218 H N 0.093 119.170 119.070 0.011 0.000 2.431 218 H HA 0.058 4.614 4.556 -0.000 0.000 0.295 218 H C 2.293 177.632 175.328 0.018 0.000 1.038 218 H CA 0.683 56.739 56.048 0.013 0.000 1.360 218 H CB 0.020 29.790 29.762 0.012 0.000 1.433 218 H HN 0.208 nan 8.280 nan 0.000 0.536 219 L N 0.627 121.926 121.223 0.125 0.000 2.395 219 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 219 L C 1.260 178.168 176.870 0.063 0.000 1.130 219 L CA 0.408 55.303 54.840 0.090 0.000 0.826 219 L CB -0.082 42.026 42.059 0.082 0.000 0.941 219 L HN 0.070 nan 8.230 nan 0.000 0.451 220 K N -1.154 119.271 120.400 0.043 0.000 5.191 220 K HA -0.273 4.047 4.320 -0.000 0.000 0.418 220 K C 0.328 176.943 176.600 0.025 0.000 0.479 220 K CA 1.776 58.079 56.287 0.028 0.000 1.786 220 K CB -1.099 31.421 32.500 0.033 0.000 1.038 220 K HN 0.391 nan 8.250 nan 0.000 0.609 221 Q N -0.486 119.336 119.800 0.036 0.000 2.347 221 Q HA 0.622 4.962 4.340 -0.000 0.000 0.271 221 Q C 0.082 176.111 176.000 0.048 0.000 1.064 221 Q CA 0.240 56.063 55.803 0.033 0.000 0.800 221 Q CB 2.533 31.289 28.738 0.029 0.000 1.304 221 Q HN 0.518 nan 8.270 nan 0.000 0.438 222 G N 1.105 109.929 108.800 0.041 0.000 2.782 222 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.228 222 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.228 222 G C -0.550 174.391 174.900 0.069 0.000 1.372 222 G CA -0.315 44.819 45.100 0.056 0.000 0.862 222 G HN 1.083 nan 8.290 nan 0.000 0.547 223 S N -0.815 114.943 115.700 0.097 0.000 2.704 223 S HA 0.960 5.430 4.470 -0.000 0.000 0.296 223 S C 0.495 175.173 174.600 0.129 0.000 1.138 223 S CA 0.433 58.683 58.200 0.083 0.000 0.875 223 S CB 1.433 64.661 63.200 0.046 0.000 1.151 223 S HN 2.580 nan 8.310 nan 0.000 0.500 224 A N 0.250 123.089 122.820 0.032 0.000 2.583 224 A HA 0.471 4.791 4.320 -0.000 0.000 0.231 224 A C 0.295 177.895 177.584 0.028 0.000 1.065 224 A CA 0.542 52.536 52.037 -0.072 0.000 0.760 224 A CB -0.832 18.138 19.000 -0.050 0.000 1.001 224 A HN 1.715 nan 8.150 nan 0.000 0.509 225 F N -3.311 116.579 119.950 -0.101 0.000 2.801 225 F HA 0.199 4.726 4.527 -0.000 0.000 0.381 225 F C 1.175 176.883 175.800 -0.155 0.000 0.861 225 F CA -0.275 57.629 58.000 -0.160 0.000 1.039 225 F CB -0.338 38.515 39.000 -0.245 0.000 1.041 225 F HN 0.458 nan 8.300 nan 0.000 0.596 226 Y N 2.047 122.302 120.300 -0.074 0.000 2.089 226 Y HA -0.020 4.529 4.550 -0.000 0.000 0.282 226 Y C 2.827 178.750 175.900 0.038 0.000 1.139 226 Y CA 1.893 60.011 58.100 0.030 0.000 1.123 226 Y CB -0.671 37.737 38.460 -0.086 0.000 0.980 226 Y HN 0.235 nan 8.280 nan 0.000 0.493 227 A N -0.079 122.826 122.820 0.142 0.000 1.933 227 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 227 A C -0.378 177.256 177.584 0.083 0.000 1.175 227 A CA 1.501 53.592 52.037 0.089 0.000 0.628 227 A CB -1.735 17.293 19.000 0.046 0.000 0.814 227 A HN 0.290 nan 8.150 nan 0.000 0.444 228 P HA -0.084 nan 4.420 nan 0.000 0.214 228 P C 1.867 179.222 177.300 0.091 0.000 1.162 228 P CA 1.933 65.083 63.100 0.083 0.000 0.879 228 P CB -0.147 31.602 31.700 0.082 0.000 0.786 229 A N -0.447 122.440 122.820 0.111 0.000 1.917 229 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 229 A C 2.286 179.930 177.584 0.100 0.000 1.182 229 A CA 2.458 54.560 52.037 0.109 0.000 0.633 229 A CB -1.645 17.440 19.000 0.140 0.000 0.819 229 A HN 0.161 nan 8.150 nan 0.000 0.448 230 S N -0.232 115.534 115.700 0.110 0.000 2.428 230 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 230 S C 2.099 176.737 174.600 0.063 0.000 1.014 230 S CA 1.113 59.365 58.200 0.087 0.000 0.957 230 S CB -0.127 63.127 63.200 0.090 0.000 0.784 230 S HN 0.601 nan 8.310 nan 0.000 0.499 231 S N 1.144 116.882 115.700 0.064 0.000 2.436 231 S HA 0.022 4.491 4.470 -0.000 0.000 0.228 231 S C 1.926 176.558 174.600 0.053 0.000 1.014 231 S CA 0.517 58.750 58.200 0.055 0.000 0.950 231 S CB -0.164 63.072 63.200 0.060 0.000 0.784 231 S HN 0.324 nan 8.310 nan 0.000 0.504 232 V N 1.294 121.243 119.914 0.058 0.000 2.453 232 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 232 V C 2.206 178.326 176.094 0.043 0.000 1.048 232 V CA 1.230 63.562 62.300 0.053 0.000 1.049 232 V CB -0.559 31.297 31.823 0.055 0.000 0.672 232 V HN 0.336 nan 8.190 nan 0.000 0.457 233 V N 0.079 120.017 119.914 0.041 0.000 2.667 233 V HA -0.229 3.890 4.120 -0.000 0.000 0.252 233 V C 2.413 178.521 176.094 0.023 0.000 1.065 233 V CA 1.994 64.311 62.300 0.028 0.000 1.083 233 V CB -0.500 31.339 31.823 0.026 0.000 0.692 233 V HN 0.660 nan 8.190 nan 0.000 0.468 234 E N 0.121 120.338 120.200 0.027 0.000 2.110 234 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 234 E C 2.175 178.788 176.600 0.022 0.000 0.988 234 E CA 1.588 58.001 56.400 0.022 0.000 0.804 234 E CB -0.153 29.560 29.700 0.022 0.000 0.745 234 E HN 0.575 nan 8.360 nan 0.000 0.458 235 M N -0.464 119.153 119.600 0.028 0.000 2.123 235 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 235 M C 2.231 178.547 176.300 0.027 0.000 1.069 235 M CA 0.922 56.240 55.300 0.030 0.000 1.133 235 M CB -0.015 32.607 32.600 0.038 0.000 1.356 235 M HN 0.044 nan 8.290 nan 0.000 0.415 236 V N 0.732 120.661 119.914 0.025 0.000 2.282 236 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 236 V C 2.272 178.375 176.094 0.014 0.000 1.057 236 V CA 2.396 64.707 62.300 0.019 0.000 1.032 236 V CB -0.995 30.837 31.823 0.014 0.000 0.645 236 V HN 0.556 nan 8.190 nan 0.000 0.447 237 E N 0.085 120.291 120.200 0.011 0.000 2.058 237 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 237 E C 2.433 179.039 176.600 0.010 0.000 0.997 237 E CA 1.714 58.118 56.400 0.007 0.000 0.801 237 E CB -0.283 29.419 29.700 0.005 0.000 0.746 237 E HN 0.518 nan 8.360 nan 0.000 0.450 238 S N -0.306 115.402 115.700 0.013 0.000 2.400 238 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 238 S C 1.889 176.498 174.600 0.016 0.000 1.025 238 S CA 1.212 59.421 58.200 0.015 0.000 0.993 238 S CB -0.260 62.951 63.200 0.018 0.000 0.808 238 S HN 0.310 nan 8.310 nan 0.000 0.478 239 I N 0.483 121.064 120.570 0.018 0.000 2.130 239 I HA -0.103 4.067 4.170 -0.000 0.000 0.234 239 I C 2.278 178.404 176.117 0.015 0.000 1.067 239 I CA 0.949 62.260 61.300 0.019 0.000 1.339 239 I CB -0.685 37.329 38.000 0.022 0.000 1.073 239 I HN 0.118 nan 8.210 nan 0.000 0.405 240 V N 1.446 121.368 119.914 0.013 0.000 2.370 240 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 240 V C 1.879 177.978 176.094 0.008 0.000 1.068 240 V CA 1.770 64.076 62.300 0.009 0.000 1.061 240 V CB -0.602 31.224 31.823 0.005 0.000 0.656 240 V HN 0.404 nan 8.190 nan 0.000 0.455 241 L N -0.660 120.568 121.223 0.008 0.000 2.769 241 L HA 0.348 4.688 4.340 -0.000 0.000 0.240 241 L C 0.566 177.441 176.870 0.008 0.000 1.163 241 L CA -0.062 54.783 54.840 0.007 0.000 0.962 241 L CB -0.333 41.729 42.059 0.005 0.000 1.258 241 L HN 0.287 nan 8.230 nan 0.000 0.513 242 D N 1.691 122.098 120.400 0.011 0.000 2.740 242 D HA -0.204 4.436 4.640 -0.000 0.000 0.231 242 D C 1.364 177.671 176.300 0.012 0.000 1.194 242 D CA 0.539 54.547 54.000 0.012 0.000 0.673 242 D CB 0.030 40.837 40.800 0.011 0.000 0.995 242 D HN 0.319 nan 8.370 nan 0.000 0.411 243 R N 1.177 121.684 120.500 0.012 0.000 2.119 243 R HA -0.009 4.331 4.340 -0.000 0.000 0.222 243 R C 0.704 177.012 176.300 0.013 0.000 1.088 243 R CA 0.695 56.801 56.100 0.010 0.000 0.984 243 R CB 0.110 30.414 30.300 0.008 0.000 0.884 243 R HN 0.127 nan 8.270 nan 0.000 0.447 244 K N 0.888 121.300 120.400 0.020 0.000 3.200 244 K HA -0.106 4.213 4.320 -0.000 0.000 0.272 244 K C -0.862 175.754 176.600 0.026 0.000 1.150 244 K CA 0.466 56.771 56.287 0.029 0.000 0.801 244 K CB -1.273 31.245 32.500 0.030 0.000 1.269 244 K HN 0.173 nan 8.250 nan 0.000 0.500 245 R N 0.076 120.588 120.500 0.020 0.000 2.594 245 R HA 0.244 4.584 4.340 -0.000 0.000 0.272 245 R C 0.542 176.850 176.300 0.013 0.000 1.074 245 R CA -0.442 55.663 56.100 0.008 0.000 1.105 245 R CB 0.567 30.871 30.300 0.007 0.000 1.008 245 R HN -0.016 nan 8.270 nan 0.000 0.472 246 V N 5.656 125.556 119.914 -0.023 0.000 2.304 246 V HA 0.283 4.403 4.120 -0.000 0.000 0.262 246 V C 0.310 176.383 176.094 -0.036 0.000 1.061 246 V CA -0.236 62.032 62.300 -0.052 0.000 0.872 246 V CB 0.118 31.819 31.823 -0.202 0.000 1.077 246 V HN 0.431 nan 8.190 nan 0.000 0.480 247 L N 6.847 128.076 121.223 0.010 0.000 2.354 247 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 247 L C -2.426 174.464 176.870 0.034 0.000 1.005 247 L CA -2.017 52.832 54.840 0.016 0.000 0.819 247 L CB 3.222 45.294 42.059 0.023 0.000 1.311 247 L HN 0.309 nan 8.230 nan 0.000 0.423 248 P HA 0.224 nan 4.420 nan 0.000 0.281 248 P C -1.227 176.094 177.300 0.035 0.000 1.286 248 P CA -0.229 62.893 63.100 0.037 0.000 0.772 248 P CB 0.773 32.493 31.700 0.034 0.000 0.862 249 C N 2.265 121.586 119.300 0.036 0.000 3.171 249 C HA 0.742 5.202 4.460 -0.000 0.000 0.308 249 C C 0.301 175.311 174.990 0.032 0.000 1.334 249 C CA -0.901 58.139 59.018 0.037 0.000 1.473 249 C CB 1.630 29.397 27.740 0.044 0.000 1.866 249 C HN 0.592 nan 8.230 nan 0.000 0.465 250 A N 1.275 124.129 122.820 0.058 0.000 2.350 250 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 250 A C -0.134 177.515 177.584 0.108 0.000 1.231 250 A CA -0.050 52.046 52.037 0.098 0.000 0.883 250 A CB -0.257 18.837 19.000 0.157 0.000 1.133 250 A HN 1.858 nan 8.150 nan 0.000 0.533 251 V N 0.461 120.310 119.914 -0.107 0.000 3.049 251 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 251 V C 0.251 175.681 176.094 -1.107 0.000 1.148 251 V CA -0.299 61.712 62.300 -0.482 0.000 0.990 251 V CB 1.336 32.990 31.823 -0.283 0.000 1.039 251 V HN 1.256 nan 8.190 nan 0.000 0.430 252 G N 2.608 110.274 108.800 -1.890 0.000 2.406 252 G HA2 0.542 4.502 3.960 -0.000 0.000 0.251 252 G HA3 0.542 4.502 3.960 -0.000 0.000 0.251 252 G C -0.476 174.037 174.900 -0.645 0.000 1.271 252 G CA -0.546 43.652 45.100 -1.504 0.000 0.859 252 G HN 0.871 nan 8.290 nan 0.000 0.540 253 L N 1.023 122.020 121.223 -0.376 0.000 2.400 253 L HA 0.550 4.890 4.340 -0.000 0.000 0.264 253 L C 0.878 177.659 176.870 -0.149 0.000 1.061 253 L CA -0.718 54.000 54.840 -0.204 0.000 0.799 253 L CB 1.596 43.598 42.059 -0.094 0.000 1.240 253 L HN 0.796 nan 8.230 nan 0.000 0.461 254 E N -0.322 119.812 120.200 -0.110 0.000 3.521 254 E HA 0.345 4.695 4.350 -0.000 0.000 0.183 254 E C 0.432 176.997 176.600 -0.058 0.000 0.981 254 E CA 0.351 56.706 56.400 -0.075 0.000 1.349 254 E CB 0.793 30.447 29.700 -0.077 0.000 1.102 254 E HN 0.892 nan 8.360 nan 0.000 0.449 255 G N 1.376 110.144 108.800 -0.052 0.000 2.705 255 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.193 255 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.193 255 G C 0.095 174.957 174.900 -0.063 0.000 1.015 255 G CA -0.190 44.883 45.100 -0.046 0.000 0.743 255 G HN 0.277 nan 8.290 nan 0.000 0.476 256 Q N 0.428 120.162 119.800 -0.110 0.000 2.392 256 Q HA 0.374 4.714 4.340 -0.000 0.000 0.262 256 Q C 0.398 176.335 176.000 -0.106 0.000 1.003 256 Q CA 0.345 56.017 55.803 -0.219 0.000 0.888 256 Q CB 0.382 28.895 28.738 -0.375 0.000 1.260 256 Q HN 1.079 nan 8.270 nan 0.000 0.435 257 Y N 0.443 120.735 120.300 -0.014 0.000 4.490 257 Y HA -0.322 4.228 4.550 -0.000 0.000 0.233 257 Y C 1.405 177.300 175.900 -0.008 0.000 1.101 257 Y CA 0.758 58.854 58.100 -0.006 0.000 2.010 257 Y CB -1.875 36.580 38.460 -0.007 0.000 1.622 257 Y HN 1.055 nan 8.280 nan 0.000 0.675 258 G N -0.205 108.649 108.800 0.090 0.000 2.353 258 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.258 258 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.258 258 G C 0.359 175.289 174.900 0.050 0.000 1.013 258 G CA 0.497 45.631 45.100 0.057 0.000 0.622 258 G HN 0.497 nan 8.290 nan 0.000 0.535 259 I N 1.099 121.714 120.570 0.074 0.000 2.720 259 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 259 I C 0.094 176.224 176.117 0.022 0.000 1.090 259 I CA -0.096 61.233 61.300 0.049 0.000 1.384 259 I CB 1.271 39.307 38.000 0.061 0.000 1.420 259 I HN 0.219 nan 8.210 nan 0.000 0.575 260 D N 3.517 123.926 120.400 0.015 0.000 2.947 260 D HA 0.286 4.925 4.640 -0.000 0.000 0.224 260 D C -0.341 175.968 176.300 0.015 0.000 1.230 260 D CA -0.501 53.501 54.000 0.003 0.000 0.871 260 D CB 1.151 41.957 40.800 0.009 0.000 1.671 260 D HN 0.530 nan 8.370 nan 0.000 0.507 261 K N 0.039 120.440 120.400 0.000 0.000 3.529 261 K HA -0.164 4.156 4.320 -0.000 0.000 0.313 261 K C -0.019 176.636 176.600 0.092 0.000 1.316 261 K CA 1.506 57.820 56.287 0.045 0.000 0.988 261 K CB -1.966 30.595 32.500 0.102 0.000 1.252 261 K HN 0.658 nan 8.250 nan 0.000 0.438 262 T N -2.043 112.541 114.554 0.050 0.000 2.945 262 T HA 0.606 4.956 4.350 -0.000 0.000 0.286 262 T C -0.211 174.534 174.700 0.075 0.000 1.025 262 T CA -0.827 61.345 62.100 0.120 0.000 1.039 262 T CB 0.969 69.880 68.868 0.072 0.000 1.068 262 T HN 0.065 nan 8.240 nan 0.000 0.497 263 F N 2.131 122.088 119.950 0.012 0.000 2.413 263 F HA 0.530 5.057 4.527 -0.000 0.000 0.359 263 F C 0.010 175.804 175.800 -0.011 0.000 1.122 263 F CA -0.392 57.605 58.000 -0.006 0.000 1.160 263 F CB 0.764 39.784 39.000 0.032 0.000 1.146 263 F HN 0.358 nan 8.300 nan 0.000 0.514 264 V N 2.624 122.540 119.914 0.005 0.000 2.735 264 V HA 0.582 4.702 4.120 -0.000 0.000 0.310 264 V C 0.287 176.372 176.094 -0.016 0.000 1.061 264 V CA -1.192 61.107 62.300 -0.000 0.000 0.913 264 V CB 1.998 33.811 31.823 -0.017 0.000 1.005 264 V HN 0.775 nan 8.190 nan 0.000 0.428 265 G N 2.899 111.688 108.800 -0.019 0.000 2.372 265 G HA2 0.532 4.492 3.960 -0.000 0.000 0.286 265 G HA3 0.532 4.492 3.960 -0.000 0.000 0.286 265 G C -0.405 174.483 174.900 -0.020 0.000 1.153 265 G CA 0.183 45.272 45.100 -0.019 0.000 0.985 265 G HN 1.081 nan 8.290 nan 0.000 0.429 266 V N 0.411 120.336 119.914 0.019 0.000 3.206 266 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 266 V C -2.933 173.223 176.094 0.103 0.000 1.257 266 V CA -3.001 59.341 62.300 0.070 0.000 1.057 266 V CB 2.122 34.057 31.823 0.186 0.000 1.075 266 V HN 0.384 nan 8.190 nan 0.000 0.443 267 P HA 0.322 nan 4.420 nan 0.000 0.261 267 P C -0.509 176.945 177.300 0.257 0.000 1.203 267 P CA 0.387 63.581 63.100 0.155 0.000 0.767 267 P CB 0.461 32.247 31.700 0.142 0.000 0.785 268 V N 0.858 120.887 119.914 0.193 0.000 2.962 268 V HA 0.583 4.703 4.120 -0.000 0.000 0.313 268 V C -0.414 175.806 176.094 0.210 0.000 1.099 268 V CA -1.482 60.938 62.300 0.201 0.000 0.971 268 V CB 2.428 34.300 31.823 0.081 0.000 1.028 268 V HN 0.259 nan 8.190 nan 0.000 0.430 269 K N 2.927 123.465 120.400 0.230 0.000 2.267 269 K HA 0.574 4.894 4.320 -0.000 0.000 0.282 269 K C -1.238 175.411 176.600 0.082 0.000 1.078 269 K CA -0.554 55.840 56.287 0.179 0.000 0.903 269 K CB 1.078 33.704 32.500 0.210 0.000 1.111 269 K HN 0.688 nan 8.250 nan 0.000 0.475 270 L N 4.146 125.406 121.223 0.061 0.000 2.276 270 L HA 0.559 4.898 4.340 -0.000 0.000 0.286 270 L C 0.349 177.238 176.870 0.032 0.000 1.061 270 L CA 0.494 55.358 54.840 0.041 0.000 0.807 270 L CB 1.175 43.256 42.059 0.037 0.000 1.177 270 L HN 0.900 nan 8.230 nan 0.000 0.429 271 G N 3.379 112.195 108.800 0.026 0.000 3.021 271 G HA2 0.362 4.321 3.960 -0.000 0.000 0.290 271 G HA3 0.362 4.321 3.960 -0.000 0.000 0.290 271 G C 0.365 175.277 174.900 0.020 0.000 1.291 271 G CA -0.227 44.886 45.100 0.022 0.000 0.834 271 G HN 0.605 nan 8.290 nan 0.000 0.564 272 R N -0.667 119.843 120.500 0.018 0.000 2.237 272 R HA 0.104 4.444 4.340 -0.000 0.000 0.219 272 R C 0.748 177.060 176.300 0.020 0.000 1.080 272 R CA 1.183 57.293 56.100 0.018 0.000 0.995 272 R CB -0.014 30.295 30.300 0.015 0.000 0.875 272 R HN 0.260 nan 8.270 nan 0.000 0.462 273 N N 0.389 119.100 118.700 0.018 0.000 2.230 273 N HA 0.122 4.861 4.740 -0.000 0.000 0.202 273 N C 0.513 176.036 175.510 0.022 0.000 1.119 273 N CA 0.877 53.939 53.050 0.019 0.000 0.851 273 N CB 1.412 39.907 38.487 0.014 0.000 0.990 273 N HN 0.492 nan 8.380 nan 0.000 0.497 274 G N 0.406 109.220 108.800 0.023 0.000 2.545 274 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.240 274 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.240 274 G C -0.536 174.374 174.900 0.017 0.000 1.172 274 G CA -0.315 44.800 45.100 0.026 0.000 0.949 274 G HN 0.021 nan 8.290 nan 0.000 0.574 275 V N 2.013 121.931 119.914 0.006 0.000 2.390 275 V HA 0.305 4.425 4.120 -0.000 0.000 0.260 275 V C 1.253 177.334 176.094 -0.021 0.000 1.043 275 V CA 1.472 63.766 62.300 -0.011 0.000 1.047 275 V CB 0.752 32.551 31.823 -0.040 0.000 1.066 275 V HN 0.702 nan 8.190 nan 0.000 0.481 276 E N 3.050 123.242 120.200 -0.014 0.000 2.452 276 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 276 E C 0.575 177.138 176.600 -0.063 0.000 1.022 276 E CA 0.085 56.470 56.400 -0.026 0.000 0.890 276 E CB 0.734 30.431 29.700 -0.005 0.000 0.918 276 E HN 0.778 nan 8.360 nan 0.000 0.496 277 Q N 0.367 120.117 119.800 -0.083 0.000 2.503 277 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 277 Q C -2.000 173.854 176.000 -0.244 0.000 0.982 277 Q CA -0.352 55.327 55.803 -0.207 0.000 0.907 277 Q CB 1.416 29.980 28.738 -0.289 0.000 1.467 277 Q HN -0.004 nan 8.270 nan 0.000 0.394 278 I N 3.402 123.768 120.570 -0.340 0.000 2.465 278 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 278 I C -1.232 174.662 176.117 -0.372 0.000 1.014 278 I CA -0.871 60.291 61.300 -0.229 0.000 1.093 278 I CB 1.308 39.220 38.000 -0.146 0.000 1.267 278 I HN 0.595 nan 8.210 nan 0.000 0.431 279 Y N 3.722 124.000 120.300 -0.036 0.000 2.342 279 Y HA 0.359 4.908 4.550 -0.000 0.000 0.334 279 Y C 0.270 176.134 175.900 -0.060 0.000 1.067 279 Y CA -0.711 57.362 58.100 -0.045 0.000 1.128 279 Y CB 1.178 39.626 38.460 -0.019 0.000 1.200 279 Y HN 0.461 nan 8.280 nan 0.000 0.464 280 E N 5.350 125.523 120.200 -0.045 0.000 2.101 280 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 280 E C -0.825 175.804 176.600 0.049 0.000 0.897 280 E CA -0.458 55.781 56.400 -0.269 0.000 0.744 280 E CB 0.409 29.813 29.700 -0.494 0.000 1.140 280 E HN 0.706 nan 8.360 nan 0.000 0.419 281 I N 1.119 121.855 120.570 0.277 0.000 2.713 281 I HA 0.372 4.542 4.170 -0.000 0.000 0.300 281 I C 0.209 176.502 176.117 0.292 0.000 1.009 281 I CA -0.876 60.565 61.300 0.236 0.000 1.305 281 I CB 1.026 39.150 38.000 0.207 0.000 1.430 281 I HN 0.299 nan 8.210 nan 0.000 0.546 282 N N 4.946 123.800 118.700 0.256 0.000 2.819 282 N HA 0.263 5.003 4.740 -0.000 0.000 0.284 282 N C -0.653 174.986 175.510 0.215 0.000 1.196 282 N CA -0.181 53.000 53.050 0.218 0.000 1.114 282 N CB -0.357 38.233 38.487 0.172 0.000 1.437 282 N HN 0.555 nan 8.380 nan 0.000 0.518 283 L N 1.334 122.673 121.223 0.194 0.000 2.439 283 L HA 0.156 4.496 4.340 -0.000 0.000 0.269 283 L C 0.500 177.399 176.870 0.047 0.000 1.179 283 L CA -0.714 54.185 54.840 0.097 0.000 0.828 283 L CB 0.369 42.467 42.059 0.064 0.000 1.106 283 L HN 0.525 nan 8.230 nan 0.000 0.467 284 D N 0.828 121.225 120.400 -0.005 0.000 2.304 284 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 284 D C 0.706 177.004 176.300 -0.002 0.000 1.089 284 D CA -0.650 53.346 54.000 -0.007 0.000 0.910 284 D CB 0.725 41.506 40.800 -0.032 0.000 1.199 284 D HN 0.327 nan 8.370 nan 0.000 0.426 285 Q N 1.675 121.478 119.800 0.004 0.000 2.094 285 Q HA -0.386 3.954 4.340 -0.000 0.000 0.217 285 Q C 2.205 178.202 176.000 -0.005 0.000 1.046 285 Q CA 2.806 58.612 55.803 0.004 0.000 0.911 285 Q CB -1.307 27.433 28.738 0.003 0.000 1.038 285 Q HN 0.804 nan 8.270 nan 0.000 0.422 286 A N 1.274 124.086 122.820 -0.012 0.000 1.940 286 A HA -0.263 4.056 4.320 -0.000 0.000 0.221 286 A C 1.857 179.427 177.584 -0.024 0.000 1.190 286 A CA 2.264 54.290 52.037 -0.018 0.000 0.647 286 A CB -0.609 18.378 19.000 -0.022 0.000 0.821 286 A HN 0.391 nan 8.150 nan 0.000 0.457 287 D N -0.702 119.681 120.400 -0.030 0.000 2.123 287 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 287 D C 1.975 178.247 176.300 -0.046 0.000 0.976 287 D CA 0.816 54.791 54.000 -0.042 0.000 0.831 287 D CB -0.340 40.432 40.800 -0.047 0.000 0.974 287 D HN 0.444 nan 8.370 nan 0.000 0.469 288 L N 1.084 122.292 121.223 -0.026 0.000 1.989 288 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 288 L C 1.691 178.552 176.870 -0.016 0.000 1.071 288 L CA 1.536 56.367 54.840 -0.015 0.000 0.749 288 L CB -0.095 41.982 42.059 0.030 0.000 0.890 288 L HN -0.071 nan 8.230 nan 0.000 0.431 289 D N -0.189 120.206 120.400 -0.009 0.000 2.144 289 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 289 D C 2.225 178.515 176.300 -0.017 0.000 0.984 289 D CA 1.179 55.175 54.000 -0.007 0.000 0.834 289 D CB -0.145 40.652 40.800 -0.005 0.000 0.955 289 D HN 0.381 nan 8.370 nan 0.000 0.465 290 L N 0.382 121.589 121.223 -0.026 0.000 2.131 290 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 290 L C 2.261 179.107 176.870 -0.039 0.000 1.092 290 L CA 0.562 55.383 54.840 -0.031 0.000 0.759 290 L CB 0.009 42.046 42.059 -0.037 0.000 0.903 290 L HN 0.035 nan 8.230 nan 0.000 0.435 291 L N -0.509 120.681 121.223 -0.055 0.000 2.131 291 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 291 L C 2.434 179.279 176.870 -0.042 0.000 1.087 291 L CA 1.620 56.416 54.840 -0.072 0.000 0.767 291 L CB -0.388 41.589 42.059 -0.137 0.000 0.917 291 L HN 0.248 nan 8.230 nan 0.000 0.441 292 Q N -0.813 118.974 119.800 -0.022 0.000 2.224 292 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 292 Q C 2.050 178.049 176.000 -0.003 0.000 0.970 292 Q CA 1.361 57.163 55.803 -0.002 0.000 0.865 292 Q CB -0.078 28.667 28.738 0.011 0.000 0.922 292 Q HN 0.474 nan 8.270 nan 0.000 0.445 293 K N 0.883 121.278 120.400 -0.009 0.000 1.973 293 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 293 K C 2.176 178.772 176.600 -0.008 0.000 1.045 293 K CA 1.701 57.984 56.287 -0.007 0.000 0.937 293 K CB -0.089 32.405 32.500 -0.010 0.000 0.721 293 K HN 0.184 nan 8.250 nan 0.000 0.438 294 S N 0.191 115.883 115.700 -0.013 0.000 2.500 294 S HA -0.044 4.426 4.470 -0.000 0.000 0.239 294 S C 1.948 176.545 174.600 -0.006 0.000 0.989 294 S CA 0.746 58.940 58.200 -0.010 0.000 0.951 294 S CB -0.136 63.054 63.200 -0.017 0.000 0.759 294 S HN 0.432 nan 8.310 nan 0.000 0.523 295 A N 2.433 125.250 122.820 -0.005 0.000 1.854 295 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 295 A C 2.236 179.824 177.584 0.006 0.000 1.192 295 A CA 1.194 53.234 52.037 0.004 0.000 0.611 295 A CB -0.515 18.489 19.000 0.006 0.000 0.832 295 A HN 0.491 nan 8.150 nan 0.000 0.442 296 K N -0.237 120.166 120.400 0.004 0.000 2.147 296 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 296 K C 1.642 178.242 176.600 -0.000 0.000 1.049 296 K CA 1.369 57.659 56.287 0.004 0.000 0.936 296 K CB -0.327 32.176 32.500 0.004 0.000 0.722 296 K HN 0.561 nan 8.250 nan 0.000 0.446 297 I N 0.302 120.871 120.570 -0.001 0.000 2.394 297 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 297 I C 2.003 178.117 176.117 -0.005 0.000 1.136 297 I CA 0.784 62.083 61.300 -0.002 0.000 1.425 297 I CB -0.227 37.773 38.000 -0.000 0.000 1.079 297 I HN -0.070 nan 8.210 nan 0.000 0.425 298 V N 0.891 120.802 119.914 -0.004 0.000 2.343 298 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 298 V C 2.078 178.150 176.094 -0.037 0.000 1.051 298 V CA 1.885 64.178 62.300 -0.011 0.000 1.036 298 V CB -0.668 31.158 31.823 0.005 0.000 0.654 298 V HN 0.410 nan 8.190 nan 0.000 0.451 299 D N -0.115 120.267 120.400 -0.031 0.000 2.190 299 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 299 D C 2.116 178.392 176.300 -0.041 0.000 0.992 299 D CA 1.323 55.296 54.000 -0.045 0.000 0.854 299 D CB -0.079 40.712 40.800 -0.015 0.000 0.936 299 D HN 0.602 nan 8.370 nan 0.000 0.462 300 E N 0.589 120.775 120.200 -0.023 0.000 2.023 300 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 300 E C 1.852 178.441 176.600 -0.019 0.000 1.003 300 E CA 1.030 57.421 56.400 -0.015 0.000 0.809 300 E CB -0.186 29.510 29.700 -0.008 0.000 0.755 300 E HN 0.249 nan 8.360 nan 0.000 0.449 301 N N 0.172 118.860 118.700 -0.020 0.000 2.272 301 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 301 N C 1.516 177.011 175.510 -0.025 0.000 1.014 301 N CA 1.072 54.113 53.050 -0.016 0.000 0.870 301 N CB -0.209 38.273 38.487 -0.010 0.000 0.975 301 N HN 0.167 nan 8.380 nan 0.000 0.433 302 C N 0.410 119.674 119.300 -0.060 0.000 2.472 302 C HA 0.078 4.538 4.460 -0.000 0.000 0.278 302 C C 1.409 176.382 174.990 -0.029 0.000 1.447 302 C CA 0.233 59.202 59.018 -0.083 0.000 1.773 302 C CB -0.741 26.842 27.740 -0.261 0.000 1.793 302 C HN 0.372 nan 8.230 nan 0.000 0.544 303 K N -0.100 120.288 120.400 -0.021 0.000 2.593 303 K HA 0.336 4.656 4.320 -0.000 0.000 0.208 303 K C 0.377 176.977 176.600 0.001 0.000 1.051 303 K CA 0.098 56.383 56.287 -0.003 0.000 1.111 303 K CB 0.211 32.709 32.500 -0.003 0.000 0.849 303 K HN 0.465 nan 8.250 nan 0.000 0.479 304 M N 1.087 120.688 119.600 0.001 0.000 3.039 304 M HA 0.273 4.753 4.480 -0.000 0.000 0.442 304 M C -0.974 175.330 176.300 0.007 0.000 1.408 304 M CA 0.013 55.315 55.300 0.003 0.000 0.804 304 M CB 0.724 33.325 32.600 0.002 0.000 1.471 304 M HN 0.005 nan 8.290 nan 0.000 0.516 305 L N 0.000 121.229 121.223 0.010 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.849 54.840 0.014 0.000 0.813 305 L CB 0.000 42.072 42.059 0.021 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502