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 3lim_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 D N -1.535 118.859 120.400 -0.011 0.000 2.672 3 D HA 0.262 4.903 4.640 0.001 0.000 0.321 3 D C -0.072 176.214 176.300 -0.024 0.000 1.496 3 D CA 0.905 54.893 54.000 -0.020 0.000 0.901 3 D CB -0.846 39.940 40.800 -0.024 0.000 1.441 3 D HN 1.414 nan 8.370 nan 0.000 0.423 4 V N -1.643 118.263 119.914 -0.013 0.000 2.815 4 V HA 0.945 5.066 4.120 0.001 0.000 0.314 4 V C 0.527 176.620 176.094 -0.002 0.000 1.064 4 V CA -0.933 61.357 62.300 -0.016 0.000 0.952 4 V CB 1.462 33.277 31.823 -0.013 0.000 1.020 4 V HN 0.267 nan 8.190 nan 0.000 0.439 5 A N 2.264 125.076 122.820 -0.013 0.000 2.567 5 A HA 0.520 4.841 4.320 0.001 0.000 0.240 5 A C 1.545 179.154 177.584 0.042 0.000 1.053 5 A CA 0.815 52.855 52.037 0.005 0.000 0.755 5 A CB -0.736 18.231 19.000 -0.054 0.000 0.978 5 A HN 2.848 nan 8.150 nan 0.000 0.507 6 G N 0.541 109.406 108.800 0.108 0.000 2.213 6 G HA2 0.193 4.154 3.960 0.001 0.000 0.226 6 G HA3 0.193 4.154 3.960 0.001 0.000 0.226 6 G C 0.520 175.485 174.900 0.109 0.000 0.992 6 G CA 0.381 45.561 45.100 0.132 0.000 0.632 6 G HN 2.167 nan 8.290 nan 0.000 0.511 7 A N -0.179 122.688 122.820 0.079 0.000 2.302 7 A HA 0.790 5.111 4.320 0.001 0.000 0.285 7 A C 0.180 177.800 177.584 0.061 0.000 1.105 7 A CA 0.059 52.132 52.037 0.059 0.000 0.816 7 A CB 1.458 20.477 19.000 0.032 0.000 1.067 7 A HN 1.115 nan 8.150 nan 0.000 0.489 8 V N 3.018 122.960 119.914 0.046 0.000 2.370 8 V HA 0.464 4.584 4.120 0.001 0.000 0.283 8 V C 0.105 176.198 176.094 -0.002 0.000 1.023 8 V CA -0.131 62.182 62.300 0.022 0.000 0.857 8 V CB 0.600 32.437 31.823 0.024 0.000 0.985 8 V HN 0.781 nan 8.190 nan 0.000 0.443 9 I N -0.061 120.497 120.570 -0.020 0.000 3.067 9 I HA 0.711 4.881 4.170 0.001 0.000 0.312 9 I C -0.477 175.612 176.117 -0.047 0.000 1.073 9 I CA -1.069 60.216 61.300 -0.026 0.000 1.016 9 I CB 1.812 39.801 38.000 -0.018 0.000 1.227 9 I HN 0.289 nan 8.210 nan 0.000 0.456 10 D N 2.910 123.285 120.400 -0.042 0.000 2.493 10 D HA 0.090 4.730 4.640 0.001 0.000 0.240 10 D C 1.246 177.512 176.300 -0.058 0.000 1.142 10 D CA 0.673 54.640 54.000 -0.055 0.000 0.872 10 D CB 1.566 42.342 40.800 -0.040 0.000 1.173 10 D HN 0.850 nan 8.370 nan 0.000 0.467 11 G N 2.155 110.904 108.800 -0.086 0.000 2.450 11 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 11 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 11 G C 1.416 176.308 174.900 -0.012 0.000 1.130 11 G CA 0.879 45.935 45.100 -0.073 0.000 0.760 11 G HN 0.562 nan 8.290 nan 0.000 0.557 12 A N 0.580 123.387 122.820 -0.022 0.000 2.121 12 A HA 0.235 4.556 4.320 0.001 0.000 0.218 12 A C 2.513 180.105 177.584 0.014 0.000 1.154 12 A CA 1.727 53.763 52.037 -0.001 0.000 0.679 12 A CB -0.533 18.456 19.000 -0.019 0.000 0.795 12 A HN 0.485 nan 8.150 nan 0.000 0.458 13 G N -1.043 107.760 108.800 0.005 0.000 2.712 13 G HA2 0.252 4.213 3.960 0.001 0.000 0.212 13 G HA3 0.252 4.213 3.960 0.001 0.000 0.212 13 G C 0.514 175.427 174.900 0.021 0.000 1.142 13 G CA 0.096 45.201 45.100 0.008 0.000 0.789 13 G HN 0.435 nan 8.290 nan 0.000 0.535 14 L N 1.625 122.870 121.223 0.037 0.000 2.410 14 L HA 0.612 4.953 4.340 0.001 0.000 0.273 14 L C 0.441 177.373 176.870 0.103 0.000 1.144 14 L CA 0.473 55.340 54.840 0.045 0.000 0.863 14 L CB 0.558 42.624 42.059 0.012 0.000 1.140 14 L HN 0.107 nan 8.230 nan 0.000 0.463 15 G N 3.291 112.138 108.800 0.079 0.000 2.488 15 G HA2 0.084 4.044 3.960 0.001 0.000 0.301 15 G HA3 0.084 4.044 3.960 0.001 0.000 0.301 15 G C -0.308 174.651 174.900 0.100 0.000 1.339 15 G CA -0.158 45.018 45.100 0.127 0.000 0.803 15 G HN 0.534 nan 8.290 nan 0.000 0.482 16 F N 0.377 120.327 119.950 0.000 0.000 2.126 16 F HA -0.046 4.481 4.527 0.001 0.000 0.299 16 F C 2.114 177.901 175.800 -0.022 0.000 1.096 16 F CA 2.598 60.580 58.000 -0.031 0.000 1.255 16 F CB 0.122 39.088 39.000 -0.056 0.000 0.997 16 F HN 0.472 nan 8.300 nan 0.000 0.479 17 D N -0.254 120.135 120.400 -0.019 0.000 2.117 17 D HA -0.157 4.483 4.640 0.001 0.000 0.197 17 D C 2.233 178.424 176.300 -0.183 0.000 0.987 17 D CA 1.539 55.472 54.000 -0.111 0.000 0.829 17 D CB -0.209 40.599 40.800 0.015 0.000 0.961 17 D HN 0.197 nan 8.370 nan 0.000 0.460 18 V N 0.424 120.267 119.914 -0.118 0.000 2.358 18 V HA -0.189 3.932 4.120 0.001 0.000 0.246 18 V C 2.621 178.623 176.094 -0.154 0.000 1.047 18 V CA 1.150 63.388 62.300 -0.104 0.000 1.035 18 V CB -0.433 31.358 31.823 -0.054 0.000 0.658 18 V HN 0.287 nan 8.190 nan 0.000 0.452 19 L N -0.249 120.854 121.223 -0.201 0.000 2.093 19 L HA -0.159 4.181 4.340 0.001 0.000 0.208 19 L C 2.552 179.239 176.870 -0.306 0.000 1.085 19 L CA 1.627 56.338 54.840 -0.215 0.000 0.755 19 L CB -0.561 41.392 42.059 -0.177 0.000 0.904 19 L HN 0.303 nan 8.230 nan 0.000 0.435 20 K N 0.131 120.220 120.400 -0.519 0.000 2.057 20 K HA -0.193 4.128 4.320 0.001 0.000 0.207 20 K C 2.182 178.627 176.600 -0.258 0.000 1.049 20 K CA 1.931 57.919 56.287 -0.499 0.000 0.931 20 K CB -0.053 31.992 32.500 -0.758 0.000 0.714 20 K HN 0.404 nan 8.250 nan 0.000 0.440 21 T N -1.854 112.575 114.554 -0.209 0.000 2.821 21 T HA -0.066 4.284 4.350 0.001 0.000 0.267 21 T C 1.951 176.581 174.700 -0.117 0.000 1.046 21 T CA 1.185 63.206 62.100 -0.132 0.000 1.139 21 T CB -0.443 68.365 68.868 -0.099 0.000 0.871 21 T HN -0.006 nan 8.240 nan 0.000 0.454 22 V N 1.429 121.268 119.914 -0.125 0.000 2.295 22 V HA -0.070 4.050 4.120 0.001 0.000 0.246 22 V C 2.629 178.650 176.094 -0.121 0.000 1.049 22 V CA 1.666 63.901 62.300 -0.108 0.000 1.024 22 V CB -0.864 30.899 31.823 -0.100 0.000 0.648 22 V HN 0.392 nan 8.190 nan 0.000 0.447 23 L N 0.190 121.330 121.223 -0.139 0.000 2.046 23 L HA -0.155 4.185 4.340 0.001 0.000 0.208 23 L C 2.385 179.166 176.870 -0.149 0.000 1.077 23 L CA 1.933 56.689 54.840 -0.141 0.000 0.747 23 L CB -0.684 41.295 42.059 -0.133 0.000 0.896 23 L HN 0.379 nan 8.230 nan 0.000 0.432 24 E N -0.833 119.288 120.200 -0.131 0.000 2.208 24 E HA -0.114 4.237 4.350 0.001 0.000 0.193 24 E C 2.070 178.611 176.600 -0.099 0.000 0.988 24 E CA 0.765 57.098 56.400 -0.112 0.000 0.828 24 E CB -0.195 29.454 29.700 -0.085 0.000 0.763 24 E HN 0.611 nan 8.360 nan 0.000 0.478 25 A N 0.933 123.697 122.820 -0.094 0.000 2.121 25 A HA -0.082 4.239 4.320 0.001 0.000 0.218 25 A C 2.034 179.567 177.584 -0.084 0.000 1.154 25 A CA 0.651 52.641 52.037 -0.079 0.000 0.679 25 A CB -0.340 18.616 19.000 -0.072 0.000 0.795 25 A HN 0.153 nan 8.150 nan 0.000 0.458 26 L N -1.417 119.744 121.223 -0.104 0.000 2.376 26 L HA 0.152 4.493 4.340 0.001 0.000 0.219 26 L C 1.590 178.403 176.870 -0.096 0.000 1.133 26 L CA 0.507 55.283 54.840 -0.105 0.000 0.816 26 L CB -0.714 41.270 42.059 -0.126 0.000 0.933 26 L HN 0.650 nan 8.230 nan 0.000 0.449 27 G N 0.392 109.132 108.800 -0.100 0.000 2.632 27 G HA2 -0.294 3.666 3.960 0.001 0.000 0.224 27 G HA3 -0.294 3.666 3.960 0.001 0.000 0.224 27 G C -0.265 174.583 174.900 -0.085 0.000 1.341 27 G CA -0.212 44.841 45.100 -0.077 0.000 0.880 27 G HN 0.411 nan 8.290 nan 0.000 0.566 28 N N 0.906 119.582 118.700 -0.039 0.000 2.739 28 N HA 0.395 5.136 4.740 0.001 0.000 0.266 28 N C 0.129 175.651 175.510 0.021 0.000 1.168 28 N CA 0.201 53.250 53.050 -0.001 0.000 1.055 28 N CB 0.673 39.173 38.487 0.022 0.000 1.393 28 N HN 0.851 nan 8.380 nan 0.000 0.514 29 V N -1.338 118.585 119.914 0.014 0.000 2.769 29 V HA 0.355 4.475 4.120 0.001 0.000 0.312 29 V C 0.810 177.010 176.094 0.176 0.000 1.061 29 V CA -0.979 61.358 62.300 0.063 0.000 0.931 29 V CB 2.328 34.162 31.823 0.018 0.000 1.010 29 V HN 0.247 nan 8.190 nan 0.000 0.433 30 K N 0.730 121.245 120.400 0.192 0.000 2.103 30 K HA 0.162 4.483 4.320 0.001 0.000 0.204 30 K C 0.270 177.020 176.600 0.250 0.000 1.052 30 K CA 0.953 57.373 56.287 0.221 0.000 0.945 30 K CB 0.075 32.678 32.500 0.171 0.000 0.722 30 K HN 0.531 nan 8.250 nan 0.000 0.443 31 R N 1.340 121.977 120.500 0.227 0.000 2.513 31 R HA 0.295 4.636 4.340 0.001 0.000 0.301 31 R C -0.847 175.555 176.300 0.170 0.000 0.968 31 R CA -0.497 55.740 56.100 0.228 0.000 0.872 31 R CB 1.662 32.086 30.300 0.206 0.000 1.177 31 R HN 0.175 nan 8.270 nan 0.000 0.444 32 K N 1.255 121.758 120.400 0.172 0.000 2.607 32 K HA 0.599 4.920 4.320 0.001 0.000 0.287 32 K C -1.228 175.406 176.600 0.058 0.000 0.996 32 K CA -0.916 55.408 56.287 0.062 0.000 0.876 32 K CB 2.162 34.638 32.500 -0.039 0.000 1.496 32 K HN 0.429 nan 8.250 nan 0.000 0.415 33 I N 0.318 120.877 120.570 -0.018 0.000 2.752 33 I HA 0.632 4.802 4.170 0.001 0.000 0.295 33 I C -1.716 174.333 176.117 -0.113 0.000 1.219 33 I CA -0.745 60.528 61.300 -0.045 0.000 1.030 33 I CB 2.290 40.248 38.000 -0.071 0.000 1.259 33 I HN 0.963 nan 8.210 nan 0.000 0.423 34 A N 6.978 129.744 122.820 -0.091 0.000 2.303 34 A HA 0.763 5.083 4.320 0.001 0.000 0.320 34 A C -1.361 176.178 177.584 -0.077 0.000 1.192 34 A CA -0.449 51.529 52.037 -0.099 0.000 0.821 34 A CB 1.310 20.249 19.000 -0.102 0.000 1.188 34 A HN 0.427 nan 8.150 nan 0.000 0.492 35 V N 1.927 121.814 119.914 -0.046 0.000 2.495 35 V HA 0.767 4.887 4.120 0.001 0.000 0.298 35 V C 0.600 176.714 176.094 0.033 0.000 1.031 35 V CA -0.114 62.184 62.300 -0.003 0.000 0.871 35 V CB 1.836 33.684 31.823 0.043 0.000 0.988 35 V HN 1.162 nan 8.190 nan 0.000 0.432 36 G N 4.549 113.345 108.800 -0.006 0.000 2.590 36 G HA2 0.793 4.753 3.960 0.001 0.000 0.310 36 G HA3 0.793 4.753 3.960 0.001 0.000 0.310 36 G C -1.210 173.665 174.900 -0.042 0.000 1.347 36 G CA -0.480 44.611 45.100 -0.015 0.000 0.963 36 G HN 0.606 nan 8.290 nan 0.000 0.494 37 I N 1.827 122.388 120.570 -0.015 0.000 2.468 37 I HA 0.224 4.394 4.170 0.001 0.000 0.285 37 I C -1.353 174.754 176.117 -0.016 0.000 1.039 37 I CA -0.802 60.508 61.300 0.016 0.000 1.074 37 I CB 2.389 40.473 38.000 0.141 0.000 1.228 37 I HN 0.366 nan 8.210 nan 0.000 0.436 38 D N 5.542 125.880 120.400 -0.103 0.000 2.317 38 D HA 0.099 4.739 4.640 0.001 0.000 0.234 38 D C -0.274 175.956 176.300 -0.116 0.000 1.112 38 D CA -0.185 53.741 54.000 -0.124 0.000 0.840 38 D CB 0.881 41.623 40.800 -0.095 0.000 1.078 38 D HN 0.360 nan 8.370 nan 0.000 0.486 39 N N 3.619 122.061 118.700 -0.430 0.000 2.469 39 N HA 0.072 4.812 4.740 0.001 0.000 0.239 39 N C -0.722 174.541 175.510 -0.412 0.000 1.053 39 N CA -0.085 52.503 53.050 -0.769 0.000 0.937 39 N CB 0.505 37.942 38.487 -1.750 0.000 1.163 39 N HN 0.311 nan 8.380 nan 0.000 0.509 40 E N 1.407 121.539 120.200 -0.114 0.000 2.869 40 E HA 0.054 4.404 4.350 0.001 0.000 0.207 40 E C 0.533 177.298 176.600 0.275 0.000 0.986 40 E CA 0.024 56.412 56.400 -0.019 0.000 1.131 40 E CB 0.000 29.706 29.700 0.009 0.000 1.098 40 E HN 0.664 nan 8.360 nan 0.000 0.459 41 S N -0.822 115.043 115.700 0.274 0.000 2.528 41 S HA 0.156 4.627 4.470 0.001 0.000 0.219 41 S C 1.693 176.406 174.600 0.187 0.000 0.985 41 S CA 0.599 58.969 58.200 0.284 0.000 0.914 41 S CB 0.155 63.618 63.200 0.438 0.000 0.776 41 S HN 0.328 nan 8.310 nan 0.000 0.526 42 G N 1.071 109.957 108.800 0.143 0.000 2.234 42 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 42 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 42 G C 0.018 174.899 174.900 -0.033 0.000 0.987 42 G CA 0.480 45.453 45.100 -0.211 0.000 0.625 42 G HN 0.535 nan 8.290 nan 0.000 0.532 43 K N 0.979 121.442 120.400 0.105 0.000 2.118 43 K HA 0.625 4.945 4.320 0.001 0.000 0.254 43 K C 0.058 176.720 176.600 0.103 0.000 0.961 43 K CA -0.369 56.009 56.287 0.152 0.000 0.876 43 K CB 1.169 33.843 32.500 0.290 0.000 1.077 43 K HN 0.102 nan 8.250 nan 0.000 0.440 44 T N 1.888 116.514 114.554 0.120 0.000 2.817 44 T HA 0.300 4.650 4.350 0.001 0.000 0.293 44 T C -0.432 174.446 174.700 0.296 0.000 0.964 44 T CA -0.405 61.746 62.100 0.085 0.000 1.085 44 T CB 0.291 69.200 68.868 0.069 0.000 0.921 44 T HN 0.232 nan 8.240 nan 0.000 0.502 45 W N 1.903 123.217 121.300 0.023 0.000 2.496 45 W HA 0.511 5.171 4.660 0.001 0.000 0.327 45 W C 0.079 176.666 176.519 0.114 0.000 1.086 45 W CA -1.041 56.342 57.345 0.064 0.000 1.222 45 W CB 0.399 29.834 29.460 -0.042 0.000 1.304 45 W HN 0.399 nan 8.180 nan 0.000 0.547 46 T N 2.087 116.852 114.554 0.352 0.000 2.812 46 T HA 0.586 4.936 4.350 0.001 0.000 0.282 46 T C -0.009 174.668 174.700 -0.039 0.000 0.990 46 T CA -0.537 61.591 62.100 0.046 0.000 0.960 46 T CB 1.516 70.336 68.868 -0.080 0.000 0.948 46 T HN 0.458 nan 8.240 nan 0.000 0.438 47 A N 4.012 126.661 122.820 -0.285 0.000 2.477 47 A HA 0.478 4.799 4.320 0.001 0.000 0.246 47 A C 0.955 178.332 177.584 -0.344 0.000 1.078 47 A CA -0.029 51.580 52.037 -0.712 0.000 0.770 47 A CB 0.062 18.769 19.000 -0.489 0.000 1.011 47 A HN 0.971 nan 8.150 nan 0.000 0.494 48 M N 1.411 120.783 119.600 -0.381 0.000 2.731 48 M HA 0.172 4.653 4.480 0.001 0.000 0.231 48 M C 0.541 176.753 176.300 -0.146 0.000 1.295 48 M CA 0.630 55.823 55.300 -0.179 0.000 1.283 48 M CB 0.008 32.524 32.600 -0.139 0.000 1.146 48 M HN 0.963 nan 8.290 nan 0.000 0.523 49 N N -0.655 117.943 118.700 -0.171 0.000 3.046 49 N HA 0.195 4.936 4.740 0.001 0.000 0.243 49 N C -1.762 173.686 175.510 -0.103 0.000 1.452 49 N CA -0.521 52.474 53.050 -0.091 0.000 0.882 49 N CB 1.357 39.830 38.487 -0.024 0.000 1.425 49 N HN -0.105 nan 8.380 nan 0.000 0.517 50 T N 0.962 115.491 114.554 -0.042 0.000 2.792 50 T HA 0.278 4.629 4.350 0.001 0.000 0.280 50 T C -1.253 173.400 174.700 -0.079 0.000 0.990 50 T CA -0.297 61.740 62.100 -0.106 0.000 0.960 50 T CB 0.313 69.108 68.868 -0.121 0.000 0.939 50 T HN 0.439 nan 8.240 nan 0.000 0.439 51 Y N 3.728 123.886 120.300 -0.237 0.000 2.383 51 Y HA 0.526 5.077 4.550 0.001 0.000 0.344 51 Y C -1.224 174.474 175.900 -0.337 0.000 0.986 51 Y CA -1.651 56.338 58.100 -0.185 0.000 1.175 51 Y CB 0.107 38.483 38.460 -0.141 0.000 1.152 51 Y HN 0.556 nan 8.280 nan 0.000 0.511 52 F N 7.329 126.897 119.950 -0.636 0.000 2.390 52 F HA 0.313 4.841 4.527 0.001 0.000 0.361 52 F C 1.284 176.494 175.800 -0.983 0.000 1.124 52 F CA -0.448 57.198 58.000 -0.590 0.000 1.149 52 F CB 1.122 39.973 39.000 -0.249 0.000 1.160 52 F HN 0.559 nan 8.300 nan 0.000 0.501 53 R N 1.302 121.327 120.500 -0.791 0.000 2.073 53 R HA 0.069 4.410 4.340 0.001 0.000 0.229 53 R C -0.296 175.793 176.300 -0.351 0.000 1.120 53 R CA 1.091 56.784 56.100 -0.679 0.000 0.967 53 R CB 0.025 29.750 30.300 -0.958 0.000 0.862 53 R HN 0.486 nan 8.270 nan 0.000 0.436 54 S N -1.316 114.262 115.700 -0.203 0.000 2.549 54 S HA 0.691 5.161 4.470 0.001 0.000 0.280 54 S C -0.577 174.043 174.600 0.034 0.000 1.109 54 S CA -0.587 57.562 58.200 -0.086 0.000 0.905 54 S CB 1.797 64.948 63.200 -0.083 0.000 1.081 54 S HN 0.728 nan 8.310 nan 0.000 0.477 55 G N 1.044 109.814 108.800 -0.050 0.000 2.681 55 G HA2 0.123 4.083 3.960 0.001 0.000 0.220 55 G HA3 0.123 4.083 3.960 0.001 0.000 0.220 55 G C -0.283 174.342 174.900 -0.457 0.000 1.353 55 G CA 0.007 45.031 45.100 -0.126 0.000 0.872 55 G HN 1.169 nan 8.290 nan 0.000 0.557 56 T N -1.964 112.157 114.554 -0.722 0.000 2.739 56 T HA 0.749 5.099 4.350 0.001 0.000 0.303 56 T C -1.053 173.107 174.700 -0.899 0.000 1.389 56 T CA 1.021 62.489 62.100 -1.054 0.000 1.001 56 T CB 1.383 69.966 68.868 -0.476 0.000 1.436 56 T HN 2.284 nan 8.240 nan 0.000 0.500 57 S N 0.159 115.482 115.700 -0.628 0.000 2.533 57 S HA 0.468 4.939 4.470 0.001 0.000 0.271 57 S C -0.931 173.592 174.600 -0.128 0.000 1.143 57 S CA -0.242 57.797 58.200 -0.268 0.000 0.891 57 S CB 1.569 64.722 63.200 -0.079 0.000 1.105 57 S HN 0.858 nan 8.310 nan 0.000 0.468 58 D N 2.659 122.995 120.400 -0.106 0.000 2.363 58 D HA 0.151 4.792 4.640 0.001 0.000 0.214 58 D C 0.360 176.657 176.300 -0.004 0.000 1.093 58 D CA -0.090 53.882 54.000 -0.046 0.000 0.837 58 D CB -0.083 40.685 40.800 -0.054 0.000 0.948 58 D HN 0.365 nan 8.370 nan 0.000 0.507 59 I N 1.727 122.294 120.570 -0.005 0.000 2.416 59 I HA 0.103 4.274 4.170 0.001 0.000 0.288 59 I C 0.518 176.757 176.117 0.203 0.000 1.051 59 I CA -1.055 60.282 61.300 0.062 0.000 1.375 59 I CB 1.234 39.217 38.000 -0.029 0.000 1.407 59 I HN -0.197 nan 8.210 nan 0.000 0.516 60 V N 7.312 127.323 119.914 0.161 0.000 2.450 60 V HA -0.069 4.052 4.120 0.001 0.000 0.281 60 V C 0.506 176.740 176.094 0.233 0.000 1.019 60 V CA -0.449 61.953 62.300 0.170 0.000 1.062 60 V CB 0.788 32.679 31.823 0.112 0.000 0.979 60 V HN 0.441 nan 8.190 nan 0.000 0.477 61 L N 10.338 131.698 121.223 0.228 0.000 2.615 61 L HA 0.233 4.574 4.340 0.001 0.000 0.271 61 L C -2.024 174.955 176.870 0.181 0.000 1.183 61 L CA -0.809 54.128 54.840 0.162 0.000 0.933 61 L CB 0.111 42.149 42.059 -0.035 0.000 1.199 61 L HN 0.448 nan 8.230 nan 0.000 0.487 62 P HA -0.024 nan 4.420 nan 0.000 0.260 62 P C -0.092 177.398 177.300 0.317 0.000 1.185 62 P CA 0.419 63.678 63.100 0.265 0.000 0.763 62 P CB 0.480 32.329 31.700 0.248 0.000 0.776 63 H N 3.358 122.527 119.070 0.165 0.000 2.333 63 H HA 0.028 4.584 4.556 0.001 0.000 0.302 63 H C 0.389 175.844 175.328 0.211 0.000 1.075 63 H CA 1.548 57.681 56.048 0.142 0.000 1.348 63 H CB 0.364 30.176 29.762 0.084 0.000 1.393 63 H HN 0.055 nan 8.280 nan 0.000 0.509 64 K N 0.471 120.949 120.400 0.130 0.000 2.450 64 K HA 0.397 4.717 4.320 0.001 0.000 0.257 64 K C -1.874 174.774 176.600 0.080 0.000 0.953 64 K CA -0.668 55.656 56.287 0.063 0.000 0.844 64 K CB 1.513 34.067 32.500 0.090 0.000 1.103 64 K HN 0.002 nan 8.250 nan 0.000 0.429 65 V N 4.201 124.152 119.914 0.061 0.000 2.340 65 V HA 0.597 4.717 4.120 0.001 0.000 0.277 65 V C 0.032 175.994 176.094 -0.221 0.000 1.017 65 V CA -0.947 61.304 62.300 -0.082 0.000 0.820 65 V CB 0.933 32.671 31.823 -0.141 0.000 1.028 65 V HN 0.920 nan 8.190 nan 0.000 0.436 66 A N 2.793 125.510 122.820 -0.172 0.000 2.272 66 A HA 0.546 4.867 4.320 0.001 0.000 0.275 66 A C 0.106 177.537 177.584 -0.256 0.000 1.096 66 A CA -0.294 51.647 52.037 -0.159 0.000 0.822 66 A CB 0.037 18.999 19.000 -0.064 0.000 1.088 66 A HN 1.007 nan 8.150 nan 0.000 0.495 67 H N -0.835 118.084 119.070 -0.251 0.000 3.034 67 H HA 0.351 4.907 4.556 0.001 0.000 0.324 67 H C 1.308 176.531 175.328 -0.175 0.000 1.015 67 H CA 1.646 57.553 56.048 -0.236 0.000 1.429 67 H CB 0.267 29.948 29.762 -0.134 0.000 1.429 67 H HN 1.464 nan 8.280 nan 0.000 0.585 68 G N 3.629 111.964 108.800 -0.775 0.000 2.176 68 G HA2 -0.202 3.758 3.960 0.001 0.000 0.232 68 G HA3 -0.202 3.758 3.960 0.001 0.000 0.232 68 G C -0.161 174.563 174.900 -0.295 0.000 0.986 68 G CA 0.107 44.902 45.100 -0.508 0.000 0.643 68 G HN 0.630 nan 8.290 nan 0.000 0.522 69 K N 0.280 120.495 120.400 -0.308 0.000 2.208 69 K HA 0.867 5.187 4.320 0.001 0.000 0.247 69 K C -0.027 176.422 176.600 -0.251 0.000 0.953 69 K CA 0.067 56.218 56.287 -0.226 0.000 0.837 69 K CB 2.124 34.510 32.500 -0.189 0.000 1.131 69 K HN 0.756 nan 8.250 nan 0.000 0.431 70 A N 1.897 124.622 122.820 -0.158 0.000 2.374 70 A HA 0.692 5.012 4.320 0.001 0.000 0.317 70 A C -0.753 176.789 177.584 -0.071 0.000 1.094 70 A CA -0.833 51.126 52.037 -0.129 0.000 0.765 70 A CB 0.675 19.622 19.000 -0.089 0.000 1.268 70 A HN 0.619 nan 8.150 nan 0.000 0.438 71 L N -0.115 121.086 121.223 -0.037 0.000 2.334 71 L HA 0.913 5.254 4.340 0.001 0.000 0.275 71 L C -1.151 175.757 176.870 0.063 0.000 1.036 71 L CA -0.683 54.177 54.840 0.034 0.000 0.807 71 L CB 0.757 42.857 42.059 0.068 0.000 1.231 71 L HN 0.353 nan 8.230 nan 0.000 0.438 72 L N 3.549 124.830 121.223 0.097 0.000 2.341 72 L HA 0.627 4.967 4.340 0.001 0.000 0.278 72 L C -0.675 176.317 176.870 0.205 0.000 1.005 72 L CA -0.153 54.748 54.840 0.101 0.000 0.818 72 L CB 1.240 43.327 42.059 0.046 0.000 1.259 72 L HN 0.704 nan 8.230 nan 0.000 0.418 73 Y N 2.760 123.066 120.300 0.010 0.000 2.615 73 Y HA 0.681 5.231 4.550 0.001 0.000 0.341 73 Y C -0.824 175.058 175.900 -0.030 0.000 1.089 73 Y CA -1.086 57.026 58.100 0.019 0.000 1.049 73 Y CB 1.993 40.485 38.460 0.054 0.000 1.296 73 Y HN 0.799 nan 8.280 nan 0.000 0.470 74 N N 0.638 118.935 118.700 -0.673 0.000 2.825 74 N HA 0.782 5.522 4.740 0.001 0.000 0.253 74 N C -1.471 173.704 175.510 -0.558 0.000 1.426 74 N CA -0.237 52.535 53.050 -0.464 0.000 0.851 74 N CB 1.745 40.071 38.487 -0.269 0.000 1.470 74 N HN 0.939 nan 8.380 nan 0.000 0.517 75 G N -1.264 107.371 108.800 -0.275 0.000 2.692 75 G HA2 0.647 4.607 3.960 0.001 0.000 0.291 75 G HA3 0.647 4.607 3.960 0.001 0.000 0.291 75 G C -2.072 172.780 174.900 -0.079 0.000 1.423 75 G CA -0.822 44.209 45.100 -0.116 0.000 0.843 75 G HN 0.948 nan 8.290 nan 0.000 0.486 76 Q N -0.898 118.855 119.800 -0.079 0.000 2.534 76 Q HA 0.505 4.845 4.340 0.001 0.000 0.290 76 Q C -0.758 175.220 176.000 -0.036 0.000 0.991 76 Q CA -1.217 54.562 55.803 -0.040 0.000 0.783 76 Q CB 1.951 30.647 28.738 -0.070 0.000 1.470 76 Q HN 0.705 nan 8.270 nan 0.000 0.406 77 K N 1.285 121.697 120.400 0.021 0.000 2.336 77 K HA 0.158 4.478 4.320 0.001 0.000 0.262 77 K C -0.315 176.261 176.600 -0.039 0.000 0.992 77 K CA -0.439 55.860 56.287 0.020 0.000 0.927 77 K CB 0.249 32.801 32.500 0.087 0.000 0.956 77 K HN 0.479 nan 8.250 nan 0.000 0.495 78 N N 1.845 120.509 118.700 -0.059 0.000 2.395 78 N HA -0.019 4.722 4.740 0.001 0.000 0.246 78 N C -0.177 175.303 175.510 -0.051 0.000 1.246 78 N CA 0.071 53.075 53.050 -0.077 0.000 0.879 78 N CB 0.414 38.852 38.487 -0.082 0.000 1.098 78 N HN 0.413 nan 8.380 nan 0.000 0.444 79 R N 0.947 121.415 120.500 -0.054 0.000 2.643 79 R HA 0.404 4.744 4.340 0.001 0.000 0.270 79 R C 1.066 177.348 176.300 -0.031 0.000 1.061 79 R CA -0.163 55.915 56.100 -0.036 0.000 1.107 79 R CB -0.582 29.694 30.300 -0.040 0.000 0.999 79 R HN 0.840 nan 8.270 nan 0.000 0.460 80 G N 2.199 110.989 108.800 -0.017 0.000 2.710 80 G HA2 -0.166 3.794 3.960 0.001 0.000 0.668 80 G HA3 -0.166 3.794 3.960 0.001 0.000 0.668 80 G C -2.593 172.296 174.900 -0.019 0.000 1.320 80 G CA -1.128 43.962 45.100 -0.017 0.000 0.860 80 G HN 0.446 nan 8.290 nan 0.000 0.538 81 P HA 0.415 nan 4.420 nan 0.000 0.241 81 P C -0.320 176.937 177.300 -0.071 0.000 1.760 81 P CA 0.092 63.175 63.100 -0.028 0.000 1.081 81 P CB 0.666 32.356 31.700 -0.016 0.000 1.975 82 V N 1.462 121.309 119.914 -0.112 0.000 2.735 82 V HA 0.709 4.829 4.120 0.001 0.000 0.310 82 V C -0.181 175.681 176.094 -0.387 0.000 1.061 82 V CA -1.044 61.148 62.300 -0.181 0.000 0.913 82 V CB 2.135 33.880 31.823 -0.130 0.000 1.005 82 V HN 0.261 nan 8.190 nan 0.000 0.428 83 A N 4.371 126.884 122.820 -0.511 0.000 3.260 83 A HA 0.658 4.979 4.320 0.001 0.000 0.268 83 A C 0.387 177.552 177.584 -0.698 0.000 1.491 83 A CA 0.276 51.650 52.037 -1.106 0.000 1.181 83 A CB -0.879 17.726 19.000 -0.659 0.000 1.137 83 A HN 1.153 nan 8.150 nan 0.000 0.642 84 T N -2.988 111.314 114.554 -0.420 0.000 2.906 84 T HA 0.769 5.119 4.350 0.001 0.000 0.295 84 T C 0.433 175.193 174.700 0.099 0.000 1.075 84 T CA -0.086 61.962 62.100 -0.086 0.000 1.005 84 T CB 1.805 70.619 68.868 -0.089 0.000 1.136 84 T HN 0.470 nan 8.240 nan 0.000 0.498 85 G N -0.412 108.457 108.800 0.114 0.000 2.849 85 G HA2 0.633 4.593 3.960 0.001 0.000 0.174 85 G HA3 0.633 4.593 3.960 0.001 0.000 0.174 85 G C -1.010 173.964 174.900 0.123 0.000 1.370 85 G CA -0.530 44.661 45.100 0.152 0.000 1.040 85 G HN 1.091 nan 8.290 nan 0.000 0.582 86 V N -0.240 119.781 119.914 0.179 0.000 2.482 86 V HA 0.659 4.779 4.120 0.001 0.000 0.295 86 V C -1.285 175.026 176.094 0.362 0.000 1.026 86 V CA -0.500 61.962 62.300 0.271 0.000 0.856 86 V CB 1.422 33.419 31.823 0.290 0.000 1.001 86 V HN 0.483 nan 8.190 nan 0.000 0.424 87 V N 6.263 126.329 119.914 0.252 0.000 2.612 87 V HA 0.992 5.112 4.120 0.001 0.000 0.301 87 V C 0.316 176.184 176.094 -0.375 0.000 1.059 87 V CA 0.336 62.605 62.300 -0.051 0.000 0.886 87 V CB 1.348 33.056 31.823 -0.192 0.000 1.007 87 V HN 1.183 nan 8.190 nan 0.000 0.426 88 G N 2.574 110.750 108.800 -1.040 0.000 2.600 88 G HA2 0.686 4.647 3.960 0.001 0.000 0.293 88 G HA3 0.686 4.647 3.960 0.001 0.000 0.293 88 G C -2.110 172.180 174.900 -1.017 0.000 1.408 88 G CA -0.530 43.915 45.100 -1.092 0.000 0.782 88 G HN 0.598 nan 8.290 nan 0.000 0.482 89 V N 0.634 120.259 119.914 -0.482 0.000 2.577 89 V HA 0.466 4.587 4.120 0.001 0.000 0.303 89 V C -0.303 175.741 176.094 -0.084 0.000 1.042 89 V CA -0.507 61.690 62.300 -0.173 0.000 0.872 89 V CB 1.500 33.332 31.823 0.016 0.000 0.998 89 V HN 0.642 nan 8.190 nan 0.000 0.423 90 I N 3.779 124.372 120.570 0.038 0.000 2.396 90 I HA 0.728 4.898 4.170 0.001 0.000 0.292 90 I C 0.438 176.569 176.117 0.023 0.000 0.999 90 I CA -0.195 61.116 61.300 0.019 0.000 1.310 90 I CB 1.608 39.658 38.000 0.083 0.000 1.404 90 I HN 0.710 nan 8.210 nan 0.000 0.496 91 A N 6.406 129.191 122.820 -0.059 0.000 2.335 91 A HA 0.703 5.023 4.320 0.001 0.000 0.304 91 A C -1.507 175.979 177.584 -0.162 0.000 1.118 91 A CA -0.332 51.668 52.037 -0.061 0.000 0.757 91 A CB 0.600 19.547 19.000 -0.090 0.000 1.188 91 A HN 0.577 nan 8.150 nan 0.000 0.460 92 Y N 1.429 121.640 120.300 -0.147 0.000 2.364 92 Y HA 0.476 5.027 4.550 0.001 0.000 0.340 92 Y C 0.981 176.786 175.900 -0.159 0.000 0.975 92 Y CA -0.187 57.824 58.100 -0.149 0.000 1.089 92 Y CB 2.229 40.556 38.460 -0.222 0.000 1.192 92 Y HN 0.767 nan 8.280 nan 0.000 0.454 93 S N 4.055 119.769 115.700 0.024 0.000 2.565 93 S HA 0.637 5.108 4.470 0.001 0.000 0.274 93 S C -0.400 174.241 174.600 0.067 0.000 1.309 93 S CA -0.792 57.416 58.200 0.012 0.000 1.043 93 S CB 0.668 63.870 63.200 0.003 0.000 0.939 93 S HN 0.639 nan 8.310 nan 0.000 0.504 94 M N 2.294 121.915 119.600 0.036 0.000 2.598 94 M HA 0.293 4.774 4.480 0.001 0.000 0.317 94 M C 1.295 177.662 176.300 0.112 0.000 1.201 94 M CA -0.755 54.620 55.300 0.124 0.000 0.971 94 M CB 2.073 34.718 32.600 0.074 0.000 1.657 94 M HN 0.941 nan 8.290 nan 0.000 0.470 95 S N -0.676 115.115 115.700 0.151 0.000 2.500 95 S HA -0.132 4.339 4.470 0.001 0.000 0.239 95 S C 0.853 175.495 174.600 0.071 0.000 0.989 95 S CA 1.248 59.508 58.200 0.099 0.000 0.951 95 S CB -0.633 62.626 63.200 0.097 0.000 0.759 95 S HN 0.811 nan 8.310 nan 0.000 0.523 96 D N 0.532 120.973 120.400 0.067 0.000 2.340 96 D HA 0.210 4.851 4.640 0.001 0.000 0.220 96 D C 1.368 177.679 176.300 0.019 0.000 1.039 96 D CA 0.556 54.583 54.000 0.046 0.000 0.866 96 D CB -0.713 40.117 40.800 0.051 0.000 0.913 96 D HN 0.542 nan 8.370 nan 0.000 0.523 97 G N -0.148 108.660 108.800 0.014 0.000 2.157 97 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 97 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 97 G C 0.094 174.974 174.900 -0.034 0.000 0.979 97 G CA -0.003 45.096 45.100 -0.001 0.000 0.650 97 G HN 0.426 nan 8.290 nan 0.000 0.529 98 N N -0.283 118.375 118.700 -0.069 0.000 2.563 98 N HA 0.726 5.467 4.740 0.001 0.000 0.288 98 N C -0.438 175.016 175.510 -0.094 0.000 1.246 98 N CA 0.020 52.992 53.050 -0.130 0.000 0.946 98 N CB 1.087 39.393 38.487 -0.302 0.000 1.213 98 N HN 0.063 nan 8.380 nan 0.000 0.578 99 T N 0.885 115.388 114.554 -0.084 0.000 2.824 99 T HA 0.396 4.746 4.350 0.001 0.000 0.282 99 T C -0.611 174.060 174.700 -0.049 0.000 0.993 99 T CA -0.462 61.609 62.100 -0.048 0.000 0.967 99 T CB 1.246 70.111 68.868 -0.005 0.000 0.960 99 T HN 0.227 nan 8.240 nan 0.000 0.441 100 L N 3.823 124.966 121.223 -0.134 0.000 2.264 100 L HA 0.785 5.125 4.340 0.001 0.000 0.289 100 L C -0.299 176.545 176.870 -0.043 0.000 1.044 100 L CA -0.175 54.562 54.840 -0.172 0.000 0.807 100 L CB 0.309 42.055 42.059 -0.522 0.000 1.192 100 L HN 0.755 nan 8.230 nan 0.000 0.425 101 A N 5.118 127.979 122.820 0.068 0.000 2.331 101 A HA 0.790 5.111 4.320 0.001 0.000 0.320 101 A C -1.303 176.370 177.584 0.148 0.000 1.138 101 A CA -0.550 51.566 52.037 0.132 0.000 0.790 101 A CB 1.511 20.674 19.000 0.272 0.000 1.206 101 A HN 0.489 nan 8.150 nan 0.000 0.470 102 V N 3.534 123.545 119.914 0.161 0.000 2.443 102 V HA 0.377 4.498 4.120 0.001 0.000 0.293 102 V C -0.553 175.691 176.094 0.250 0.000 1.021 102 V CA -0.451 61.993 62.300 0.241 0.000 0.848 102 V CB 1.298 33.277 31.823 0.260 0.000 0.998 102 V HN 0.870 nan 8.190 nan 0.000 0.424 103 L N 7.050 128.437 121.223 0.274 0.000 2.312 103 L HA 0.782 5.122 4.340 0.001 0.000 0.281 103 L C -0.780 176.314 176.870 0.373 0.000 1.070 103 L CA 0.231 55.191 54.840 0.201 0.000 0.805 103 L CB 0.917 43.091 42.059 0.192 0.000 1.174 103 L HN 0.583 nan 8.230 nan 0.000 0.434 104 F N 2.017 122.143 119.950 0.294 0.000 2.556 104 F HA 0.764 5.292 4.527 0.001 0.000 0.314 104 F C -0.463 175.512 175.800 0.292 0.000 1.106 104 F CA -0.924 57.268 58.000 0.320 0.000 0.911 104 F CB 1.560 40.713 39.000 0.256 0.000 1.190 104 F HN 0.436 nan 8.300 nan 0.000 0.448 105 S N 2.663 118.660 115.700 0.495 0.000 2.707 105 S HA 0.718 5.189 4.470 0.001 0.000 0.303 105 S C -1.660 173.176 174.600 0.394 0.000 1.132 105 S CA -0.479 57.947 58.200 0.376 0.000 1.046 105 S CB 1.250 64.691 63.200 0.403 0.000 1.004 105 S HN 0.636 nan 8.310 nan 0.000 0.483 106 V N 7.939 128.047 119.914 0.324 0.000 2.305 106 V HA 0.480 4.600 4.120 0.001 0.000 0.275 106 V C -2.225 173.960 176.094 0.153 0.000 1.020 106 V CA -1.643 60.824 62.300 0.278 0.000 0.811 106 V CB 1.200 33.198 31.823 0.291 0.000 1.031 106 V HN 0.672 nan 8.190 nan 0.000 0.439 107 P HA 0.228 nan 4.420 nan 0.000 0.278 107 P C 0.094 177.298 177.300 -0.159 0.000 1.266 107 P CA -0.272 62.799 63.100 -0.048 0.000 0.807 107 P CB 1.593 33.290 31.700 -0.005 0.000 1.094 108 Y N -0.142 120.093 120.300 -0.108 0.000 2.231 108 Y HA 0.024 4.574 4.550 0.001 0.000 0.294 108 Y C 0.914 176.758 175.900 -0.094 0.000 1.120 108 Y CA 1.153 59.209 58.100 -0.072 0.000 1.141 108 Y CB 0.123 38.592 38.460 0.015 0.000 1.022 108 Y HN 0.208 nan 8.280 nan 0.000 0.523 109 D N -0.232 120.282 120.400 0.189 0.000 2.456 109 D HA 0.026 4.666 4.640 0.001 0.000 0.219 109 D C -0.276 176.088 176.300 0.107 0.000 1.126 109 D CA -0.158 53.959 54.000 0.194 0.000 0.890 109 D CB -0.033 40.972 40.800 0.343 0.000 1.025 109 D HN 0.254 nan 8.370 nan 0.000 0.511 110 Y N 1.897 122.279 120.300 0.138 0.000 2.632 110 Y HA -0.023 4.528 4.550 0.001 0.000 0.301 110 Y C 1.874 177.793 175.900 0.032 0.000 1.172 110 Y CA 0.165 58.324 58.100 0.098 0.000 1.328 110 Y CB -0.104 38.375 38.460 0.032 0.000 1.016 110 Y HN 0.369 nan 8.280 nan 0.000 0.529 111 N N -1.285 117.491 118.700 0.126 0.000 2.188 111 N HA -0.177 4.563 4.740 0.001 0.000 0.184 111 N C 1.178 176.538 175.510 -0.251 0.000 1.018 111 N CA 1.459 54.471 53.050 -0.063 0.000 0.858 111 N CB -0.456 37.990 38.487 -0.068 0.000 0.989 111 N HN 0.442 nan 8.380 nan 0.000 0.426 112 W N -0.930 120.251 121.300 -0.199 0.000 2.735 112 W HA 0.220 4.880 4.660 0.001 0.000 0.264 112 W C 0.005 176.303 176.519 -0.369 0.000 1.233 112 W CA -0.105 56.979 57.345 -0.436 0.000 1.408 112 W CB 0.163 29.077 29.460 -0.911 0.000 1.038 112 W HN -0.124 nan 8.180 nan 0.000 0.603 113 Y N -0.528 119.990 120.300 0.363 0.000 2.598 113 Y HA 0.642 5.192 4.550 0.001 0.000 0.340 113 Y C 0.401 176.496 175.900 0.325 0.000 1.038 113 Y CA -2.067 56.239 58.100 0.344 0.000 1.100 113 Y CB 1.241 39.867 38.460 0.277 0.000 1.281 113 Y HN -0.485 nan 8.280 nan 0.000 0.488 114 S N 0.009 116.044 115.700 0.559 0.000 2.667 114 S HA 0.397 4.868 4.470 0.001 0.000 0.292 114 S C -1.132 173.601 174.600 0.221 0.000 1.126 114 S CA -1.090 57.297 58.200 0.313 0.000 0.881 114 S CB 1.152 64.321 63.200 -0.051 0.000 1.132 114 S HN 0.518 nan 8.310 nan 0.000 0.492 115 N N 0.551 119.336 118.700 0.142 0.000 2.492 115 N HA 0.340 5.081 4.740 0.001 0.000 0.260 115 N C -1.382 174.044 175.510 -0.139 0.000 1.215 115 N CA 0.405 53.544 53.050 0.149 0.000 0.923 115 N CB 0.105 38.696 38.487 0.173 0.000 1.092 115 N HN 0.494 nan 8.380 nan 0.000 0.448 116 W N 1.567 123.063 121.300 0.325 0.000 3.083 116 W HA 0.589 5.250 4.660 0.001 0.000 0.333 116 W C -0.567 176.202 176.519 0.415 0.000 1.217 116 W CA -0.783 56.723 57.345 0.267 0.000 1.170 116 W CB 1.055 30.610 29.460 0.158 0.000 1.437 116 W HN 0.376 nan 8.180 nan 0.000 0.557 117 W N 1.591 123.151 121.300 0.435 0.000 3.042 117 W HA 0.715 5.375 4.660 0.001 0.000 0.342 117 W C -1.770 174.949 176.519 0.333 0.000 1.240 117 W CA -1.008 56.555 57.345 0.363 0.000 1.166 117 W CB 1.553 31.206 29.460 0.322 0.000 1.469 117 W HN 0.406 nan 8.180 nan 0.000 0.579 118 N N -0.050 118.912 118.700 0.437 0.000 2.710 118 N HA 0.589 5.329 4.740 0.001 0.000 0.257 118 N C -2.296 173.440 175.510 0.376 0.000 1.327 118 N CA -0.434 52.722 53.050 0.177 0.000 0.861 118 N CB 2.569 41.049 38.487 -0.012 0.000 1.532 118 N HN 0.340 nan 8.380 nan 0.000 0.499 119 V N 1.688 121.789 119.914 0.311 0.000 2.686 119 V HA 0.660 4.781 4.120 0.001 0.000 0.306 119 V C -0.319 175.869 176.094 0.156 0.000 1.065 119 V CA -0.699 61.776 62.300 0.291 0.000 0.894 119 V CB 1.973 34.037 31.823 0.401 0.000 1.004 119 V HN 0.718 nan 8.190 nan 0.000 0.424 120 R N 2.742 123.295 120.500 0.088 0.000 2.707 120 R HA 0.817 5.157 4.340 0.001 0.000 0.272 120 R C -2.208 174.065 176.300 -0.044 0.000 1.011 120 R CA -0.499 55.585 56.100 -0.026 0.000 0.893 120 R CB 2.537 32.731 30.300 -0.177 0.000 1.233 120 R HN 0.480 nan 8.270 nan 0.000 0.464 121 V N 3.840 123.707 119.914 -0.078 0.000 2.398 121 V HA 0.412 4.533 4.120 0.001 0.000 0.286 121 V C -1.052 174.930 176.094 -0.186 0.000 1.026 121 V CA -0.509 61.736 62.300 -0.092 0.000 0.868 121 V CB 1.241 33.019 31.823 -0.076 0.000 0.982 121 V HN 0.609 nan 8.190 nan 0.000 0.443 122 Y N 3.126 123.359 120.300 -0.113 0.000 2.342 122 Y HA 0.414 4.964 4.550 0.001 0.000 0.334 122 Y C 0.833 176.627 175.900 -0.177 0.000 1.067 122 Y CA -0.664 57.383 58.100 -0.089 0.000 1.128 122 Y CB 1.334 39.758 38.460 -0.061 0.000 1.200 122 Y HN 0.475 nan 8.280 nan 0.000 0.464 123 K N 2.385 122.803 120.400 0.030 0.000 2.448 123 K HA 0.381 4.701 4.320 0.001 0.000 0.278 123 K C 0.421 177.029 176.600 0.014 0.000 1.009 123 K CA 0.663 56.934 56.287 -0.026 0.000 0.995 123 K CB 0.203 32.744 32.500 0.068 0.000 0.917 123 K HN 0.969 nan 8.250 nan 0.000 0.481 124 G N 1.891 110.677 108.800 -0.023 0.000 2.710 124 G HA2 -0.234 3.727 3.960 0.001 0.000 0.668 124 G HA3 -0.234 3.727 3.960 0.001 0.000 0.668 124 G C -1.117 173.768 174.900 -0.026 0.000 1.320 124 G CA -0.861 44.231 45.100 -0.014 0.000 0.860 124 G HN 0.567 nan 8.290 nan 0.000 0.538 125 Q N 0.488 120.271 119.800 -0.029 0.000 2.421 125 Q HA 0.412 4.753 4.340 0.001 0.000 0.242 125 Q C -0.238 175.724 176.000 -0.063 0.000 1.024 125 Q CA -0.094 55.685 55.803 -0.039 0.000 0.891 125 Q CB 0.995 29.717 28.738 -0.027 0.000 1.222 125 Q HN 0.398 nan 8.270 nan 0.000 0.483 126 K N 3.196 123.540 120.400 -0.093 0.000 2.394 126 K HA 0.380 4.701 4.320 0.001 0.000 0.260 126 K C -0.431 176.073 176.600 -0.159 0.000 0.967 126 K CA -0.633 55.562 56.287 -0.152 0.000 0.855 126 K CB 1.970 34.312 32.500 -0.264 0.000 1.101 126 K HN 0.313 nan 8.250 nan 0.000 0.433 127 R N 1.011 121.431 120.500 -0.133 0.000 2.643 127 R HA 0.160 4.501 4.340 0.001 0.000 0.270 127 R C 0.201 176.411 176.300 -0.149 0.000 1.061 127 R CA -0.292 55.737 56.100 -0.119 0.000 1.107 127 R CB 0.522 30.770 30.300 -0.086 0.000 0.999 127 R HN 0.616 nan 8.270 nan 0.000 0.460 128 A N 2.548 125.299 122.820 -0.115 0.000 2.477 128 A HA 0.177 4.498 4.320 0.001 0.000 0.246 128 A C -0.269 177.220 177.584 -0.158 0.000 1.078 128 A CA -0.071 51.902 52.037 -0.107 0.000 0.770 128 A CB 0.052 19.036 19.000 -0.028 0.000 1.011 128 A HN 0.813 nan 8.150 nan 0.000 0.494 129 D N 0.172 120.375 120.400 -0.328 0.000 2.768 129 D HA 0.234 4.874 4.640 0.001 0.000 0.327 129 D C 0.524 176.253 176.300 -0.952 0.000 1.302 129 D CA -0.475 53.099 54.000 -0.710 0.000 0.897 129 D CB 0.179 40.740 40.800 -0.398 0.000 1.420 129 D HN 0.241 nan 8.370 nan 0.000 0.494 130 Q N 0.219 119.387 119.800 -1.054 0.000 2.096 130 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 130 Q C 2.037 177.975 176.000 -0.103 0.000 0.982 130 Q CA 2.585 58.094 55.803 -0.489 0.000 0.850 130 Q CB -0.103 28.514 28.738 -0.201 0.000 0.901 130 Q HN 0.541 nan 8.270 nan 0.000 0.422 131 R N -0.679 119.738 120.500 -0.139 0.000 2.096 131 R HA -0.117 4.223 4.340 0.001 0.000 0.235 131 R C 2.311 178.595 176.300 -0.026 0.000 1.127 131 R CA 1.625 57.695 56.100 -0.050 0.000 0.968 131 R CB -0.338 29.917 30.300 -0.075 0.000 0.861 131 R HN 0.492 nan 8.270 nan 0.000 0.440 132 M N -0.138 119.406 119.600 -0.094 0.000 2.175 132 M HA -0.186 4.294 4.480 0.001 0.000 0.264 132 M C 1.917 178.249 176.300 0.052 0.000 1.063 132 M CA 1.596 56.857 55.300 -0.065 0.000 1.119 132 M CB -0.262 32.225 32.600 -0.188 0.000 1.377 132 M HN 0.289 nan 8.290 nan 0.000 0.415 133 Y N 1.416 121.689 120.300 -0.045 0.000 2.128 133 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 133 Y C 1.828 177.770 175.900 0.070 0.000 1.154 133 Y CA 2.405 60.517 58.100 0.019 0.000 1.149 133 Y CB -0.620 37.883 38.460 0.073 0.000 0.976 133 Y HN 0.365 nan 8.280 nan 0.000 0.505 134 E N 0.048 120.172 120.200 -0.125 0.000 2.085 134 E HA -0.229 4.121 4.350 0.001 0.000 0.194 134 E C 2.079 178.658 176.600 -0.036 0.000 0.994 134 E CA 1.603 57.955 56.400 -0.081 0.000 0.801 134 E CB -0.164 29.594 29.700 0.096 0.000 0.743 134 E HN 0.665 nan 8.360 nan 0.000 0.453 135 E N 0.609 120.861 120.200 0.087 0.000 2.051 135 E HA -0.179 4.172 4.350 0.001 0.000 0.192 135 E C 2.182 178.803 176.600 0.033 0.000 0.991 135 E CA 0.922 57.437 56.400 0.191 0.000 0.799 135 E CB -0.078 29.757 29.700 0.226 0.000 0.748 135 E HN 0.230 nan 8.360 nan 0.000 0.449 136 L N -0.411 120.808 121.223 -0.006 0.000 2.156 136 L HA -0.151 4.189 4.340 0.001 0.000 0.208 136 L C 2.370 179.121 176.870 -0.200 0.000 1.095 136 L CA 0.878 55.685 54.840 -0.054 0.000 0.770 136 L CB -0.229 41.853 42.059 0.038 0.000 0.914 136 L HN 0.189 nan 8.230 nan 0.000 0.439 137 Y N -1.213 118.785 120.300 -0.502 0.000 2.301 137 Y HA -0.122 4.428 4.550 0.001 0.000 0.295 137 Y C 2.040 177.424 175.900 -0.860 0.000 1.119 137 Y CA 1.196 58.843 58.100 -0.755 0.000 1.162 137 Y CB 0.088 37.877 38.460 -1.118 0.000 1.046 137 Y HN -0.011 nan 8.280 nan 0.000 0.538 138 Y N -2.051 117.914 120.300 -0.559 0.000 2.479 138 Y HA 0.083 4.633 4.550 0.001 0.000 0.283 138 Y C 1.686 177.206 175.900 -0.633 0.000 1.109 138 Y CA 1.394 59.077 58.100 -0.696 0.000 1.239 138 Y CB -0.038 37.940 38.460 -0.803 0.000 1.108 138 Y HN 0.182 nan 8.280 nan 0.000 0.548 139 H N -2.211 116.802 119.070 -0.095 0.000 2.885 139 H HA 0.282 4.838 4.556 0.001 0.000 0.260 139 H C 0.892 176.133 175.328 -0.146 0.000 0.985 139 H CA -0.028 55.962 56.048 -0.098 0.000 1.210 139 H CB 0.708 30.441 29.762 -0.049 0.000 1.466 139 H HN -0.213 nan 8.280 nan 0.000 0.493 140 R N 0.911 121.348 120.500 -0.105 0.000 2.696 140 R HA 0.221 4.562 4.340 0.001 0.000 0.355 140 R C -0.198 175.941 176.300 -0.268 0.000 1.138 140 R CA -0.278 55.734 56.100 -0.147 0.000 1.059 140 R CB -0.178 30.054 30.300 -0.113 0.000 1.380 140 R HN 0.095 nan 8.270 nan 0.000 0.578 141 S N 1.692 117.203 115.700 -0.316 0.000 3.484 141 S HA -0.103 4.367 4.470 0.001 0.000 0.384 141 S C -2.043 172.199 174.600 -0.597 0.000 0.932 141 S CA 0.157 58.113 58.200 -0.407 0.000 1.293 141 S CB -0.916 62.081 63.200 -0.338 0.000 0.919 141 S HN 0.336 nan 8.310 nan 0.000 0.540 142 P HA 0.299 nan 4.420 nan 0.000 0.271 142 P C -0.029 176.937 177.300 -0.558 0.000 1.233 142 P CA -0.258 62.507 63.100 -0.558 0.000 0.789 142 P CB 0.365 31.827 31.700 -0.396 0.000 0.951 143 F N -0.100 119.562 119.950 -0.480 0.000 2.385 143 F HA 0.400 4.928 4.527 0.001 0.000 0.336 143 F C 1.711 177.314 175.800 -0.329 0.000 1.100 143 F CA -0.488 57.121 58.000 -0.651 0.000 1.116 143 F CB 0.610 38.775 39.000 -1.393 0.000 1.166 143 F HN 0.165 nan 8.300 nan 0.000 0.511 144 R N 0.746 121.125 120.500 -0.201 0.000 2.539 144 R HA 0.374 4.715 4.340 0.001 0.000 0.275 144 R C 0.367 176.586 176.300 -0.134 0.000 1.077 144 R CA -0.298 55.441 56.100 -0.602 0.000 1.097 144 R CB 0.634 30.482 30.300 -0.753 0.000 1.018 144 R HN 0.909 nan 8.270 nan 0.000 0.483 145 G N 2.981 111.717 108.800 -0.107 0.000 2.716 145 G HA2 -0.005 3.956 3.960 0.001 0.000 0.296 145 G HA3 -0.005 3.956 3.960 0.001 0.000 0.296 145 G C -0.305 174.522 174.900 -0.121 0.000 0.811 145 G CA -0.334 44.780 45.100 0.023 0.000 1.758 145 G HN 0.793 nan 8.290 nan 0.000 0.512 146 D N 0.526 120.853 120.400 -0.122 0.000 2.571 146 D HA 0.008 4.648 4.640 0.001 0.000 0.239 146 D C 0.725 176.910 176.300 -0.191 0.000 1.267 146 D CA -0.944 52.979 54.000 -0.128 0.000 0.823 146 D CB -0.618 40.154 40.800 -0.046 0.000 1.056 146 D HN 0.333 nan 8.370 nan 0.000 0.494 147 N N -0.170 118.288 118.700 -0.402 0.000 2.725 147 N HA -0.107 4.634 4.740 0.001 0.000 0.249 147 N C 0.066 175.285 175.510 -0.485 0.000 1.103 147 N CA 1.172 53.919 53.050 -0.506 0.000 0.707 147 N CB -1.087 37.361 38.487 -0.065 0.000 1.043 147 N HN 0.535 nan 8.380 nan 0.000 0.553 148 G N -0.843 107.569 108.800 -0.646 0.000 2.482 148 G HA2 0.521 4.482 3.960 0.001 0.000 0.317 148 G HA3 0.521 4.482 3.960 0.001 0.000 0.317 148 G C -0.807 173.775 174.900 -0.530 0.000 1.241 148 G CA -0.650 44.210 45.100 -0.400 0.000 0.967 148 G HN 0.205 nan 8.290 nan 0.000 0.482 149 W N 0.869 122.085 121.300 -0.140 0.000 2.272 149 W HA 0.455 5.116 4.660 0.001 0.000 0.318 149 W C 0.306 176.588 176.519 -0.395 0.000 1.255 149 W CA 0.027 57.343 57.345 -0.047 0.000 1.200 149 W CB 0.860 30.367 29.460 0.078 0.000 1.170 149 W HN 0.290 nan 8.180 nan 0.000 0.549 150 H N 1.818 121.052 119.070 0.273 0.000 2.667 150 H HA 0.422 4.979 4.556 0.001 0.000 0.353 150 H C -0.767 174.529 175.328 -0.053 0.000 1.072 150 H CA -0.699 55.285 56.048 -0.108 0.000 1.214 150 H CB 2.083 31.301 29.762 -0.906 0.000 1.600 150 H HN 0.185 nan 8.280 nan 0.000 0.527 151 S N 2.281 118.044 115.700 0.105 0.000 2.536 151 S HA 0.633 5.104 4.470 0.001 0.000 0.298 151 S C -0.216 174.503 174.600 0.199 0.000 1.083 151 S CA -0.863 57.434 58.200 0.162 0.000 0.995 151 S CB 2.490 65.773 63.200 0.139 0.000 1.058 151 S HN 0.643 nan 8.310 nan 0.000 0.488 152 R N 0.932 121.572 120.500 0.233 0.000 2.561 152 R HA 0.471 4.811 4.340 0.001 0.000 0.266 152 R C -0.341 176.072 176.300 0.188 0.000 1.091 152 R CA -0.594 55.653 56.100 0.245 0.000 0.927 152 R CB 0.910 31.436 30.300 0.376 0.000 1.240 152 R HN 0.827 nan 8.270 nan 0.000 0.449 153 G N 2.955 111.837 108.800 0.137 0.000 2.441 153 G HA2 0.261 4.221 3.960 0.001 0.000 0.243 153 G HA3 0.261 4.221 3.960 0.001 0.000 0.243 153 G C 0.483 175.449 174.900 0.110 0.000 1.281 153 G CA -0.514 44.652 45.100 0.109 0.000 0.854 153 G HN 0.561 nan 8.290 nan 0.000 0.560 154 L N 1.814 123.112 121.223 0.124 0.000 2.616 154 L HA 0.322 4.662 4.340 0.001 0.000 0.229 154 L C 1.571 178.531 176.870 0.151 0.000 1.110 154 L CA 0.586 55.513 54.840 0.144 0.000 0.884 154 L CB -0.574 41.593 42.059 0.181 0.000 1.115 154 L HN 0.988 nan 8.230 nan 0.000 0.481 155 G N -0.793 108.040 108.800 0.055 0.000 2.796 155 G HA2 -0.318 3.643 3.960 0.001 0.000 0.571 155 G HA3 -0.318 3.643 3.960 0.001 0.000 0.571 155 G C -0.134 174.779 174.900 0.021 0.000 1.370 155 G CA -0.230 44.791 45.100 -0.131 0.000 0.856 155 G HN 0.252 nan 8.290 nan 0.000 0.538 156 Y N -1.803 118.515 120.300 0.029 0.000 4.079 156 Y HA -0.102 4.448 4.550 0.001 0.000 0.223 156 Y C 2.367 178.296 175.900 0.048 0.000 1.155 156 Y CA 2.199 60.321 58.100 0.036 0.000 1.805 156 Y CB -1.674 36.809 38.460 0.039 0.000 1.571 156 Y HN 2.733 nan 8.280 nan 0.000 0.654 157 G N -0.833 108.035 108.800 0.114 0.000 2.148 157 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 157 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 157 G C -0.085 174.888 174.900 0.122 0.000 0.981 157 G CA 0.310 45.469 45.100 0.099 0.000 0.670 157 G HN 0.509 nan 8.290 nan 0.000 0.528 158 L N -0.638 120.676 121.223 0.153 0.000 2.303 158 L HA 0.835 5.176 4.340 0.001 0.000 0.266 158 L C 0.309 177.272 176.870 0.155 0.000 1.011 158 L CA -1.131 53.809 54.840 0.168 0.000 0.818 158 L CB 2.200 44.382 42.059 0.205 0.000 1.326 158 L HN 0.355 nan 8.230 nan 0.000 0.435 159 K N -0.371 120.129 120.400 0.166 0.000 2.512 159 K HA 0.740 5.060 4.320 0.001 0.000 0.263 159 K C -1.243 175.483 176.600 0.209 0.000 0.966 159 K CA -0.714 55.675 56.287 0.170 0.000 0.851 159 K CB 2.166 34.749 32.500 0.139 0.000 1.395 159 K HN 0.568 nan 8.250 nan 0.000 0.440 160 S N 0.925 116.767 115.700 0.236 0.000 2.532 160 S HA 0.612 5.083 4.470 0.001 0.000 0.301 160 S C -0.725 174.062 174.600 0.311 0.000 1.083 160 S CA -0.960 57.417 58.200 0.295 0.000 1.025 160 S CB 1.658 65.067 63.200 0.348 0.000 1.056 160 S HN 0.802 nan 8.310 nan 0.000 0.494 161 R N 0.601 121.316 120.500 0.358 0.000 2.564 161 R HA 0.667 5.007 4.340 0.001 0.000 0.284 161 R C -0.676 175.937 176.300 0.520 0.000 1.031 161 R CA -0.422 55.922 56.100 0.407 0.000 0.904 161 R CB 1.554 32.025 30.300 0.285 0.000 1.199 161 R HN 1.037 nan 8.270 nan 0.000 0.443 162 G N 2.206 111.334 108.800 0.546 0.000 2.692 162 G HA2 0.599 4.559 3.960 0.001 0.000 0.291 162 G HA3 0.599 4.559 3.960 0.001 0.000 0.291 162 G C -2.261 172.540 174.900 -0.166 0.000 1.423 162 G CA -0.533 44.585 45.100 0.029 0.000 0.843 162 G HN 0.403 nan 8.290 nan 0.000 0.486 163 F N 0.612 120.057 119.950 -0.841 0.000 2.581 163 F HA 0.824 5.352 4.527 0.001 0.000 0.311 163 F C -0.646 174.744 175.800 -0.682 0.000 1.113 163 F CA -1.106 56.354 58.000 -0.900 0.000 0.935 163 F CB 2.405 40.383 39.000 -1.704 0.000 1.232 163 F HN 0.531 nan 8.300 nan 0.000 0.445 164 M N 6.760 125.959 119.600 -0.669 0.000 2.386 164 M HA 0.333 4.814 4.480 0.001 0.000 0.293 164 M C -1.315 174.784 176.300 -0.335 0.000 1.120 164 M CA -0.697 54.415 55.300 -0.314 0.000 0.909 164 M CB 1.549 34.036 32.600 -0.188 0.000 1.661 164 M HN 0.786 nan 8.290 nan 0.000 0.452 165 N N 1.767 120.444 118.700 -0.038 0.000 2.366 165 N HA 0.206 4.947 4.740 0.001 0.000 0.277 165 N C 0.122 175.612 175.510 -0.034 0.000 1.275 165 N CA 0.082 53.126 53.050 -0.010 0.000 0.964 165 N CB 0.539 39.100 38.487 0.123 0.000 1.167 165 N HN 0.698 nan 8.380 nan 0.000 0.568 166 S N -2.791 112.874 115.700 -0.058 0.000 2.539 166 S HA 0.104 4.574 4.470 0.001 0.000 0.221 166 S C 0.718 175.209 174.600 -0.181 0.000 0.987 166 S CA -0.280 57.858 58.200 -0.104 0.000 0.929 166 S CB -0.583 62.530 63.200 -0.146 0.000 0.832 166 S HN 0.796 nan 8.310 nan 0.000 0.492 167 S N 0.312 115.940 115.700 -0.121 0.000 2.730 167 S HA 0.684 5.155 4.470 0.001 0.000 0.284 167 S C 1.261 175.872 174.600 0.018 0.000 1.153 167 S CA -0.118 57.965 58.200 -0.195 0.000 0.995 167 S CB 0.840 63.958 63.200 -0.137 0.000 1.058 167 S HN 0.255 nan 8.310 nan 0.000 0.552 168 G N -0.944 107.884 108.800 0.046 0.000 2.650 168 G HA2 0.080 4.041 3.960 0.001 0.000 0.214 168 G HA3 0.080 4.041 3.960 0.001 0.000 0.214 168 G C 0.331 175.382 174.900 0.252 0.000 1.136 168 G CA 0.069 45.318 45.100 0.249 0.000 0.789 168 G HN 0.869 nan 8.290 nan 0.000 0.536 169 H N 0.504 119.624 119.070 0.083 0.000 2.746 169 H HA 0.551 5.108 4.556 0.001 0.000 0.269 169 H C 0.004 175.368 175.328 0.060 0.000 1.248 169 H CA -0.780 55.303 56.048 0.058 0.000 1.258 169 H CB 1.047 30.831 29.762 0.036 0.000 1.441 169 H HN 0.230 nan 8.280 nan 0.000 0.508 170 A N 4.153 127.083 122.820 0.182 0.000 2.306 170 A HA 0.537 4.857 4.320 0.001 0.000 0.314 170 A C -0.203 177.428 177.584 0.079 0.000 1.164 170 A CA -0.565 51.551 52.037 0.133 0.000 0.822 170 A CB 0.597 19.689 19.000 0.153 0.000 1.130 170 A HN 0.649 nan 8.150 nan 0.000 0.496 171 I N 1.957 122.577 120.570 0.083 0.000 2.433 171 I HA 0.350 4.521 4.170 0.001 0.000 0.292 171 I C -1.083 175.045 176.117 0.018 0.000 1.001 171 I CA -0.667 60.660 61.300 0.046 0.000 1.119 171 I CB 1.899 39.952 38.000 0.088 0.000 1.289 171 I HN 0.528 nan 8.210 nan 0.000 0.438 172 L N 7.259 128.457 121.223 -0.042 0.000 2.372 172 L HA 0.464 4.804 4.340 0.001 0.000 0.273 172 L C -0.654 176.132 176.870 -0.140 0.000 0.989 172 L CA -0.056 54.701 54.840 -0.138 0.000 0.841 172 L CB 1.368 43.366 42.059 -0.102 0.000 1.225 172 L HN 0.581 nan 8.230 nan 0.000 0.414 173 E N 5.688 125.779 120.200 -0.180 0.000 2.145 173 E HA 0.561 4.911 4.350 0.001 0.000 0.270 173 E C -1.466 175.063 176.600 -0.119 0.000 0.906 173 E CA -0.504 55.830 56.400 -0.110 0.000 0.761 173 E CB 1.187 30.888 29.700 0.001 0.000 1.116 173 E HN 0.692 nan 8.360 nan 0.000 0.408 174 I N 4.112 124.599 120.570 -0.137 0.000 2.498 174 I HA 0.312 4.483 4.170 0.001 0.000 0.290 174 I C -0.632 175.399 176.117 -0.143 0.000 1.032 174 I CA -0.833 60.445 61.300 -0.037 0.000 1.073 174 I CB 1.826 39.835 38.000 0.016 0.000 1.251 174 I HN 0.486 nan 8.210 nan 0.000 0.426 175 H N 5.343 124.543 119.070 0.217 0.000 2.547 175 H HA 0.458 5.014 4.556 0.001 0.000 0.342 175 H C -1.046 174.409 175.328 0.213 0.000 1.048 175 H CA -0.666 55.491 56.048 0.182 0.000 1.204 175 H CB 2.608 32.448 29.762 0.129 0.000 1.493 175 H HN 0.181 nan 8.280 nan 0.000 0.511 176 V N 3.929 124.043 119.914 0.332 0.000 2.370 176 V HA 0.299 4.420 4.120 0.001 0.000 0.283 176 V C 0.526 176.789 176.094 0.281 0.000 1.023 176 V CA -0.460 62.045 62.300 0.341 0.000 0.857 176 V CB 1.488 33.603 31.823 0.486 0.000 0.985 176 V HN 0.951 nan 8.190 nan 0.000 0.443 177 T N 1.911 116.605 114.554 0.233 0.000 2.831 177 T HA 0.592 4.943 4.350 0.001 0.000 0.287 177 T C -0.557 174.244 174.700 0.167 0.000 1.070 177 T CA -1.115 61.094 62.100 0.183 0.000 1.010 177 T CB 1.732 70.680 68.868 0.133 0.000 1.264 177 T HN 0.416 nan 8.240 nan 0.000 0.532 178 K N 0.756 121.236 120.400 0.134 0.000 2.298 178 K HA 0.614 4.934 4.320 0.001 0.000 0.280 178 K C 0.566 177.220 176.600 0.090 0.000 1.032 178 K CA -0.619 55.733 56.287 0.108 0.000 0.958 178 K CB 0.990 33.538 32.500 0.079 0.000 0.978 178 K HN 0.783 nan 8.250 nan 0.000 0.472 179 A N 0.000 122.872 122.820 0.087 0.000 2.254 179 A HA 0.000 4.320 4.320 0.001 0.000 0.244 179 A CA 0.000 52.080 52.037 0.072 0.000 0.836 179 A CB 0.000 19.041 19.000 0.069 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486