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 1ui1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLELLQAQAQ NCTACRLXEG RTRVVFGEGN PDAKLXIVGE GPGEEEDKTG DATA SEQUENCE RPFVGKAGQL LNRILEAAGI PREEVYITNI VKCRPPQNRA PLPDEAKICT DATA SEQUENCE DKWLLKQIEL IAPQIIVPLG AVAAEFFLGE KVSITKVRGK WYEWHGIKVF DATA SEQUENCE PXFHPAYLLR NPSRAPGSPK HLTWLDIQEV KRALDALP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.743 174.700 0.071 0.000 1.109 2 T CA 0.000 62.130 62.100 0.051 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 3 L N 1.136 122.405 121.223 0.076 0.000 2.156 3 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 3 L C 2.440 179.367 176.870 0.096 0.000 1.095 3 L CA 2.338 57.251 54.840 0.122 0.000 0.770 3 L CB -0.884 41.231 42.059 0.094 0.000 0.914 3 L HN 0.893 nan 8.230 nan 0.000 0.439 4 E N -1.218 119.010 120.200 0.048 0.000 2.358 4 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 4 E C 2.001 178.570 176.600 -0.051 0.000 1.010 4 E CA 0.831 57.231 56.400 -0.001 0.000 0.856 4 E CB -0.456 29.254 29.700 0.016 0.000 0.795 4 E HN 0.425 nan 8.360 nan 0.000 0.504 5 L N 0.786 121.997 121.223 -0.020 0.000 2.095 5 L HA 0.041 4.380 4.340 -0.000 0.000 0.204 5 L C 2.123 178.963 176.870 -0.049 0.000 1.080 5 L CA 1.138 55.965 54.840 -0.022 0.000 0.759 5 L CB -0.534 41.535 42.059 0.017 0.000 0.914 5 L HN 0.250 nan 8.230 nan 0.000 0.439 6 L N -0.160 121.053 121.223 -0.017 0.000 2.046 6 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 6 L C 2.637 179.206 176.870 -0.501 0.000 1.077 6 L CA 2.197 57.045 54.840 0.013 0.000 0.747 6 L CB -0.780 41.422 42.059 0.237 0.000 0.896 6 L HN 0.597 nan 8.230 nan 0.000 0.432 7 Q N -1.026 118.309 119.800 -0.775 0.000 2.050 7 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 7 Q C 2.145 177.715 176.000 -0.718 0.000 0.980 7 Q CA 1.808 56.807 55.803 -1.340 0.000 0.840 7 Q CB -0.208 28.157 28.738 -0.622 0.000 0.898 7 Q HN 0.616 nan 8.270 nan 0.000 0.424 8 A N 0.675 123.271 122.820 -0.373 0.000 1.883 8 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 8 A C 1.979 179.436 177.584 -0.211 0.000 1.186 8 A CA 1.820 53.723 52.037 -0.223 0.000 0.624 8 A CB -0.709 18.218 19.000 -0.122 0.000 0.822 8 A HN 0.570 nan 8.150 nan 0.000 0.444 9 Q N -0.688 119.006 119.800 -0.177 0.000 2.050 9 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 9 Q C 2.385 178.279 176.000 -0.177 0.000 0.980 9 Q CA 1.435 57.198 55.803 -0.068 0.000 0.840 9 Q CB -0.458 28.348 28.738 0.115 0.000 0.898 9 Q HN 0.679 nan 8.270 nan 0.000 0.424 10 A N 1.049 123.516 122.820 -0.587 0.000 2.032 10 A HA -0.244 4.075 4.320 -0.000 0.000 0.221 10 A C 1.975 179.278 177.584 -0.468 0.000 1.165 10 A CA 1.293 52.726 52.037 -1.006 0.000 0.645 10 A CB -0.380 17.741 19.000 -1.466 0.000 0.807 10 A HN 0.285 nan 8.150 nan 0.000 0.453 11 Q N 0.121 119.730 119.800 -0.317 0.000 2.291 11 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 11 Q C 0.609 176.550 176.000 -0.098 0.000 0.976 11 Q CA 1.069 56.766 55.803 -0.178 0.000 0.875 11 Q CB -0.340 28.313 28.738 -0.141 0.000 0.927 11 Q HN 0.751 nan 8.270 nan 0.000 0.450 12 N N -0.365 118.294 118.700 -0.069 0.000 2.214 12 N HA 0.021 4.760 4.740 -0.000 0.000 0.214 12 N C -0.006 175.532 175.510 0.047 0.000 1.132 12 N CA -0.073 52.973 53.050 -0.006 0.000 0.856 12 N CB 0.488 38.979 38.487 0.007 0.000 1.020 12 N HN 0.097 nan 8.380 nan 0.000 0.509 13 C N 2.136 121.475 119.300 0.064 0.000 2.653 13 C HA 0.234 4.693 4.460 -0.000 0.000 0.421 13 C C 1.518 176.586 174.990 0.130 0.000 1.334 13 C CA 0.391 59.521 59.018 0.186 0.000 1.885 13 C CB -0.706 27.234 27.740 0.333 0.000 2.645 13 C HN 0.518 nan 8.230 nan 0.000 0.601 14 T N 2.137 116.771 114.554 0.133 0.000 3.516 14 T HA 0.360 4.710 4.350 -0.000 0.000 0.300 14 T C 0.731 175.484 174.700 0.089 0.000 0.995 14 T CA 0.326 62.479 62.100 0.090 0.000 0.982 14 T CB 0.058 68.963 68.868 0.061 0.000 1.199 14 T HN 0.894 nan 8.240 nan 0.000 0.481 15 A N 0.868 123.761 122.820 0.122 0.000 2.066 15 A HA 0.384 4.704 4.320 -0.000 0.000 0.218 15 A C 1.454 179.080 177.584 0.069 0.000 1.157 15 A CA 0.665 52.757 52.037 0.091 0.000 0.670 15 A CB -0.754 18.305 19.000 0.099 0.000 0.804 15 A HN 1.069 nan 8.150 nan 0.000 0.453 16 C N -2.482 116.863 119.300 0.076 0.000 2.971 16 C HA 0.698 5.158 4.460 -0.000 0.000 0.310 16 C C 1.626 176.642 174.990 0.043 0.000 1.285 16 C CA -0.468 58.583 59.018 0.054 0.000 1.593 16 C CB 1.385 29.160 27.740 0.057 0.000 2.076 16 C HN 0.679 nan 8.230 nan 0.000 0.472 17 R N 1.245 121.764 120.500 0.031 0.000 2.303 17 R HA 0.026 4.365 4.340 -0.000 0.000 0.225 17 R C 0.313 176.625 176.300 0.020 0.000 1.114 17 R CA 0.798 56.912 56.100 0.022 0.000 1.007 17 R CB -0.582 29.727 30.300 0.016 0.000 0.861 17 R HN 0.765 nan 8.270 nan 0.000 0.471 21 G N 2.197 110.996 108.800 -0.001 0.000 2.683 21 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 21 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 21 G C 0.794 175.689 174.900 -0.009 0.000 1.142 21 G CA 0.193 45.290 45.100 -0.005 0.000 0.793 21 G HN 0.085 nan 8.290 nan 0.000 0.534 22 R N -0.420 120.075 120.500 -0.008 0.000 2.784 22 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 22 R C 0.355 176.647 176.300 -0.014 0.000 1.044 22 R CA 0.727 56.819 56.100 -0.013 0.000 1.151 22 R CB 0.346 30.638 30.300 -0.013 0.000 1.037 22 R HN -0.084 nan 8.270 nan 0.000 0.478 23 T N 0.177 114.720 114.554 -0.018 0.000 3.151 23 T HA 0.224 4.574 4.350 -0.000 0.000 0.239 23 T C 0.259 174.947 174.700 -0.020 0.000 0.979 23 T CA 0.150 62.240 62.100 -0.017 0.000 1.194 23 T CB 0.206 69.063 68.868 -0.018 0.000 0.982 23 T HN 0.427 nan 8.240 nan 0.000 0.428 24 R N 1.228 121.713 120.500 -0.025 0.000 2.744 24 R HA 0.607 4.947 4.340 -0.000 0.000 0.279 24 R C -1.213 175.066 176.300 -0.034 0.000 0.977 24 R CA -0.665 55.418 56.100 -0.029 0.000 0.906 24 R CB 2.624 32.907 30.300 -0.028 0.000 1.197 24 R HN 0.203 nan 8.270 nan 0.000 0.463 25 V N 0.514 120.403 119.914 -0.043 0.000 2.432 25 V HA 0.350 4.469 4.120 -0.000 0.000 0.275 25 V C -0.175 175.900 176.094 -0.032 0.000 1.043 25 V CA -0.394 61.877 62.300 -0.048 0.000 0.925 25 V CB 1.556 33.330 31.823 -0.082 0.000 0.985 25 V HN 0.454 nan 8.190 nan 0.000 0.466 26 V N 7.743 127.639 119.914 -0.029 0.000 2.221 26 V HA 0.202 4.322 4.120 -0.000 0.000 0.258 26 V C 0.801 176.899 176.094 0.006 0.000 1.179 26 V CA 0.033 62.321 62.300 -0.019 0.000 1.022 26 V CB -0.484 31.303 31.823 -0.059 0.000 1.228 26 V HN 1.006 nan 8.190 nan 0.000 0.487 27 F N 3.376 123.250 119.950 -0.126 0.000 2.113 27 F HA 0.403 4.930 4.527 -0.000 0.000 0.297 27 F C 1.291 177.065 175.800 -0.044 0.000 1.103 27 F CA 1.576 59.502 58.000 -0.123 0.000 1.248 27 F CB 0.176 39.080 39.000 -0.160 0.000 0.999 27 F HN 0.545 nan 8.300 nan 0.000 0.475 28 G N -0.190 108.612 108.800 0.004 0.000 2.345 28 G HA2 0.375 4.334 3.960 -0.000 0.000 0.310 28 G HA3 0.375 4.334 3.960 -0.000 0.000 0.310 28 G C -1.830 172.964 174.900 -0.178 0.000 1.476 28 G CA -0.394 44.558 45.100 -0.246 0.000 0.978 28 G HN 0.574 nan 8.290 nan 0.000 0.656 29 E N -0.943 118.942 120.200 -0.526 0.000 2.437 29 E HA 0.786 5.136 4.350 -0.000 0.000 0.280 29 E C 0.261 176.701 176.600 -0.267 0.000 1.044 29 E CA -0.394 55.877 56.400 -0.216 0.000 0.826 29 E CB 1.802 31.469 29.700 -0.055 0.000 1.358 29 E HN 2.523 nan 8.360 nan 0.000 0.459 30 G N 1.210 110.050 108.800 0.066 0.000 2.306 30 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.262 30 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.262 30 G C -1.225 173.828 174.900 0.255 0.000 1.263 30 G CA -0.431 44.749 45.100 0.132 0.000 1.088 30 G HN 0.698 nan 8.290 nan 0.000 0.489 31 N N 2.219 121.047 118.700 0.215 0.000 2.452 31 N HA 0.325 5.065 4.740 -0.000 0.000 0.266 31 N C -0.413 175.184 175.510 0.145 0.000 1.209 31 N CA -1.261 51.880 53.050 0.152 0.000 0.929 31 N CB 1.399 39.945 38.487 0.099 0.000 1.063 31 N HN 0.236 nan 8.380 nan 0.000 0.472 32 P HA -0.037 nan 4.420 nan 0.000 0.226 32 P C -0.243 177.028 177.300 -0.049 0.000 1.153 32 P CA 0.933 64.020 63.100 -0.022 0.000 0.777 32 P CB 0.439 32.150 31.700 0.019 0.000 0.794 33 D N -0.332 120.066 120.400 -0.003 0.000 2.957 33 D HA 0.338 4.977 4.640 -0.000 0.000 0.352 33 D C -0.309 176.000 176.300 0.015 0.000 1.352 33 D CA -0.693 53.307 54.000 -0.000 0.000 0.831 33 D CB -0.317 40.489 40.800 0.010 0.000 1.147 33 D HN -0.059 nan 8.370 nan 0.000 0.467 34 A N 0.699 123.533 122.820 0.022 0.000 2.425 34 A HA 0.226 4.546 4.320 -0.000 0.000 0.249 34 A C 1.331 178.936 177.584 0.036 0.000 1.084 34 A CA -0.112 51.953 52.037 0.046 0.000 0.781 34 A CB 0.653 19.710 19.000 0.096 0.000 1.019 34 A HN 0.308 nan 8.150 nan 0.000 0.490 35 K N 0.550 120.969 120.400 0.032 0.000 2.186 35 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 35 K C 0.509 177.129 176.600 0.033 0.000 1.052 35 K CA 0.602 56.905 56.287 0.026 0.000 0.965 35 K CB -0.115 32.394 32.500 0.014 0.000 0.746 35 K HN 0.618 nan 8.250 nan 0.000 0.457 39 V N 4.810 124.712 119.914 -0.020 0.000 2.409 39 V HA 0.784 4.904 4.120 -0.000 0.000 0.291 39 V C 0.597 176.774 176.094 0.138 0.000 1.020 39 V CA -0.205 62.141 62.300 0.076 0.000 0.848 39 V CB 1.613 33.516 31.823 0.133 0.000 0.990 39 V HN 0.882 nan 8.190 nan 0.000 0.430 40 G N 2.301 111.250 108.800 0.249 0.000 2.795 40 G HA2 0.444 4.403 3.960 -0.000 0.000 0.267 40 G HA3 0.444 4.403 3.960 -0.000 0.000 0.267 40 G C 0.442 175.466 174.900 0.206 0.000 1.362 40 G CA -0.007 45.310 45.100 0.363 0.000 1.048 40 G HN 0.670 nan 8.290 nan 0.000 0.547 41 E N -1.252 119.068 120.200 0.201 0.000 2.005 41 E HA 0.267 4.617 4.350 -0.000 0.000 0.191 41 E C 1.008 177.599 176.600 -0.014 0.000 0.987 41 E CA 1.040 57.465 56.400 0.042 0.000 0.814 41 E CB -0.027 29.648 29.700 -0.041 0.000 0.772 41 E HN 0.615 nan 8.360 nan 0.000 0.453 42 G N 0.012 108.784 108.800 -0.048 0.000 2.623 42 G HA2 0.352 4.312 3.960 -0.000 0.000 0.290 42 G HA3 0.352 4.312 3.960 -0.000 0.000 0.290 42 G C -2.905 171.911 174.900 -0.141 0.000 1.437 42 G CA -0.997 44.054 45.100 -0.083 0.000 0.798 42 G HN 0.070 nan 8.290 nan 0.000 0.488 43 P HA 0.455 nan 4.420 nan 0.000 0.274 43 P C 0.285 177.503 177.300 -0.136 0.000 1.256 43 P CA 0.118 63.111 63.100 -0.178 0.000 0.795 43 P CB 1.769 33.389 31.700 -0.134 0.000 1.038 44 G N -0.084 108.636 108.800 -0.133 0.000 3.209 44 G HA2 0.224 4.184 3.960 -0.000 0.000 0.236 44 G HA3 0.224 4.184 3.960 -0.000 0.000 0.236 44 G C 0.711 175.571 174.900 -0.066 0.000 1.329 44 G CA -0.392 44.655 45.100 -0.089 0.000 1.015 44 G HN 0.383 nan 8.290 nan 0.000 0.571 45 E N 0.052 120.224 120.200 -0.047 0.000 2.035 45 E HA -0.220 4.129 4.350 -0.000 0.000 0.204 45 E C 1.990 178.570 176.600 -0.033 0.000 1.025 45 E CA 1.717 58.097 56.400 -0.034 0.000 0.835 45 E CB -0.304 29.381 29.700 -0.024 0.000 0.764 45 E HN 0.524 nan 8.360 nan 0.000 0.457 46 E N 0.745 120.927 120.200 -0.031 0.000 2.204 46 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 46 E C 1.840 178.419 176.600 -0.034 0.000 0.989 46 E CA 0.985 57.370 56.400 -0.025 0.000 0.824 46 E CB 0.011 29.702 29.700 -0.015 0.000 0.756 46 E HN 0.187 nan 8.360 nan 0.000 0.477 47 E N 0.045 120.212 120.200 -0.055 0.000 2.072 47 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 47 E C 1.588 178.155 176.600 -0.055 0.000 0.985 47 E CA 1.339 57.697 56.400 -0.070 0.000 0.801 47 E CB -0.223 29.403 29.700 -0.124 0.000 0.750 47 E HN 0.261 nan 8.360 nan 0.000 0.452 48 D N 0.265 120.634 120.400 -0.052 0.000 2.178 48 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 48 D C 1.443 177.725 176.300 -0.031 0.000 0.974 48 D CA 1.101 55.077 54.000 -0.041 0.000 0.841 48 D CB 0.188 40.966 40.800 -0.038 0.000 0.953 48 D HN 0.007 nan 8.370 nan 0.000 0.478 49 K N -0.984 119.399 120.400 -0.027 0.000 2.076 49 K HA -0.025 4.294 4.320 -0.000 0.000 0.204 49 K C 2.107 178.696 176.600 -0.018 0.000 1.051 49 K CA 1.520 57.795 56.287 -0.020 0.000 0.949 49 K CB -0.024 32.466 32.500 -0.017 0.000 0.726 49 K HN 0.284 nan 8.250 nan 0.000 0.443 50 T N -3.195 111.348 114.554 -0.019 0.000 3.051 50 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 50 T C 1.479 176.170 174.700 -0.015 0.000 1.085 50 T CA 0.693 62.784 62.100 -0.014 0.000 1.109 50 T CB 0.421 69.282 68.868 -0.010 0.000 0.921 50 T HN 0.333 nan 8.240 nan 0.000 0.488 51 G N 1.668 110.455 108.800 -0.022 0.000 2.159 51 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 51 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 51 G C 0.107 174.999 174.900 -0.014 0.000 0.977 51 G CA 0.018 45.106 45.100 -0.021 0.000 0.652 51 G HN 0.697 nan 8.290 nan 0.000 0.531 52 R N 1.027 121.517 120.500 -0.017 0.000 2.532 52 R HA 0.498 4.837 4.340 -0.000 0.000 0.295 52 R C -2.468 173.818 176.300 -0.024 0.000 0.968 52 R CA -1.858 54.236 56.100 -0.011 0.000 0.916 52 R CB 2.058 32.359 30.300 0.001 0.000 1.124 52 R HN 0.136 nan 8.270 nan 0.000 0.463 53 P HA 0.079 nan 4.420 nan 0.000 0.279 53 P C -0.695 176.670 177.300 0.108 0.000 1.239 53 P CA -0.216 62.874 63.100 -0.017 0.000 0.789 53 P CB 0.413 32.137 31.700 0.039 0.000 0.933 54 F N 0.572 120.500 119.950 -0.037 0.000 2.555 54 F HA -0.214 4.313 4.527 -0.000 0.000 0.252 54 F C 1.187 176.973 175.800 -0.023 0.000 1.036 54 F CA 0.724 58.707 58.000 -0.029 0.000 0.963 54 F CB -1.878 37.091 39.000 -0.053 0.000 1.076 54 F HN 0.214 nan 8.300 nan 0.000 0.832 55 V N -1.909 118.052 119.914 0.077 0.000 3.485 55 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 55 V C 1.367 177.484 176.094 0.039 0.000 1.495 55 V CA 0.613 62.946 62.300 0.054 0.000 1.018 55 V CB 0.223 32.060 31.823 0.024 0.000 0.818 55 V HN 0.625 nan 8.190 nan 0.000 0.436 56 G N -0.056 108.763 108.800 0.031 0.000 2.509 56 G HA2 0.310 4.270 3.960 -0.000 0.000 0.269 56 G HA3 0.310 4.270 3.960 -0.000 0.000 0.269 56 G C 0.765 175.694 174.900 0.047 0.000 1.416 56 G CA -0.023 45.092 45.100 0.025 0.000 1.052 56 G HN 0.001 nan 8.290 nan 0.000 0.542 57 K N -0.438 119.986 120.400 0.039 0.000 2.034 57 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 57 K C 2.753 179.398 176.600 0.074 0.000 1.051 57 K CA 1.906 58.220 56.287 0.046 0.000 0.931 57 K CB -0.867 31.654 32.500 0.034 0.000 0.715 57 K HN 0.384 nan 8.250 nan 0.000 0.446 58 A N -0.059 122.824 122.820 0.105 0.000 1.929 58 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 58 A C 2.415 180.119 177.584 0.200 0.000 1.176 58 A CA 1.885 54.019 52.037 0.161 0.000 0.628 58 A CB -0.852 18.289 19.000 0.236 0.000 0.816 58 A HN 0.439 nan 8.150 nan 0.000 0.444 59 G N -1.059 107.879 108.800 0.231 0.000 2.432 59 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 59 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 59 G C 1.488 176.468 174.900 0.134 0.000 1.135 59 G CA 0.888 46.160 45.100 0.286 0.000 0.767 59 G HN 0.447 nan 8.290 nan 0.000 0.550 60 Q N -0.185 119.671 119.800 0.093 0.000 2.230 60 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 60 Q C 2.534 178.562 176.000 0.048 0.000 0.963 60 Q CA 0.333 56.171 55.803 0.057 0.000 0.866 60 Q CB -0.269 28.496 28.738 0.044 0.000 0.931 60 Q HN 0.493 nan 8.270 nan 0.000 0.452 61 L N 0.071 121.330 121.223 0.059 0.000 2.023 61 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 61 L C 2.306 179.194 176.870 0.031 0.000 1.073 61 L CA 0.695 55.565 54.840 0.050 0.000 0.745 61 L CB -0.353 41.746 42.059 0.066 0.000 0.900 61 L HN 0.246 nan 8.230 nan 0.000 0.435 62 L N 0.092 121.319 121.223 0.006 0.000 2.051 62 L HA -0.331 4.009 4.340 -0.000 0.000 0.214 62 L C 2.316 179.153 176.870 -0.055 0.000 1.076 62 L CA 1.775 56.567 54.840 -0.080 0.000 0.758 62 L CB -0.535 41.389 42.059 -0.226 0.000 0.890 62 L HN 0.469 nan 8.230 nan 0.000 0.433 63 N N -0.038 118.650 118.700 -0.020 0.000 2.069 63 N HA -0.203 4.536 4.740 -0.000 0.000 0.191 63 N C 1.858 177.375 175.510 0.012 0.000 1.031 63 N CA 1.256 54.302 53.050 -0.006 0.000 0.852 63 N CB -0.333 38.160 38.487 0.011 0.000 1.018 63 N HN 0.327 nan 8.380 nan 0.000 0.423 64 R N 0.524 121.040 120.500 0.026 0.000 2.073 64 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 64 R C 2.302 178.646 176.300 0.073 0.000 1.134 64 R CA 0.848 56.974 56.100 0.043 0.000 0.952 64 R CB -0.368 29.956 30.300 0.040 0.000 0.850 64 R HN 0.252 nan 8.270 nan 0.000 0.433 65 I N 0.904 121.518 120.570 0.072 0.000 2.208 65 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 65 I C 2.262 178.430 176.117 0.085 0.000 1.097 65 I CA 1.250 62.617 61.300 0.111 0.000 1.363 65 I CB -0.238 37.810 38.000 0.080 0.000 1.051 65 I HN 0.184 nan 8.210 nan 0.000 0.413 66 L N 0.569 121.808 121.223 0.027 0.000 2.005 66 L HA -0.215 4.124 4.340 -0.000 0.000 0.207 66 L C 2.655 179.540 176.870 0.026 0.000 1.072 66 L CA 1.732 56.574 54.840 0.003 0.000 0.744 66 L CB -0.654 41.387 42.059 -0.030 0.000 0.895 66 L HN 0.323 nan 8.230 nan 0.000 0.433 67 E N 0.785 121.009 120.200 0.040 0.000 2.268 67 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 67 E C 1.799 178.451 176.600 0.087 0.000 0.995 67 E CA 1.207 57.636 56.400 0.049 0.000 0.836 67 E CB -0.378 29.346 29.700 0.041 0.000 0.763 67 E HN 0.325 nan 8.360 nan 0.000 0.491 68 A N 0.411 123.316 122.820 0.143 0.000 2.209 68 A HA 0.354 4.674 4.320 -0.000 0.000 0.212 68 A C 2.075 179.809 177.584 0.250 0.000 1.158 68 A CA 1.071 53.277 52.037 0.281 0.000 0.742 68 A CB -0.337 18.930 19.000 0.446 0.000 0.790 68 A HN 0.431 nan 8.150 nan 0.000 0.472 69 A N -2.349 120.521 122.820 0.084 0.000 2.545 69 A HA 0.483 4.803 4.320 -0.000 0.000 0.263 69 A C 1.472 179.046 177.584 -0.017 0.000 1.202 69 A CA 0.883 52.901 52.037 -0.031 0.000 0.959 69 A CB -0.407 18.539 19.000 -0.091 0.000 1.124 69 A HN 1.727 nan 8.150 nan 0.000 0.543 70 G N -0.019 108.792 108.800 0.019 0.000 2.143 70 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 70 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 70 G C -0.002 174.897 174.900 -0.001 0.000 0.991 70 G CA 0.413 45.519 45.100 0.011 0.000 0.689 70 G HN 0.563 nan 8.290 nan 0.000 0.522 71 I N 2.459 123.026 120.570 -0.004 0.000 2.306 71 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 71 I C -1.759 174.354 176.117 -0.006 0.000 1.036 71 I CA -2.267 59.026 61.300 -0.011 0.000 1.221 71 I CB 1.395 39.380 38.000 -0.025 0.000 1.385 71 I HN -0.083 nan 8.210 nan 0.000 0.472 72 P HA 0.077 nan 4.420 nan 0.000 0.271 72 P C 0.517 177.816 177.300 -0.002 0.000 1.233 72 P CA -0.231 62.870 63.100 0.002 0.000 0.764 72 P CB 1.059 32.763 31.700 0.007 0.000 0.825 73 R N 4.076 124.573 120.500 -0.006 0.000 2.133 73 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 73 R C 1.904 178.202 176.300 -0.003 0.000 1.151 73 R CA 1.861 57.952 56.100 -0.015 0.000 0.971 73 R CB -0.101 30.188 30.300 -0.018 0.000 0.866 73 R HN 0.530 nan 8.270 nan 0.000 0.447 74 E N 0.282 120.488 120.200 0.010 0.000 2.268 74 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 74 E C 0.738 177.360 176.600 0.037 0.000 0.995 74 E CA 1.282 57.696 56.400 0.024 0.000 0.836 74 E CB -0.096 29.619 29.700 0.024 0.000 0.763 74 E HN 0.522 nan 8.360 nan 0.000 0.491 75 E N 0.799 121.016 120.200 0.028 0.000 2.479 75 E HA 0.072 4.421 4.350 -0.000 0.000 0.193 75 E C 0.459 177.086 176.600 0.045 0.000 1.049 75 E CA 0.030 56.451 56.400 0.035 0.000 0.870 75 E CB 0.848 30.561 29.700 0.022 0.000 0.944 75 E HN 0.264 nan 8.360 nan 0.000 0.492 76 V N -2.381 117.560 119.914 0.045 0.000 3.113 76 V HA 0.496 4.615 4.120 -0.000 0.000 0.316 76 V C -1.100 175.063 176.094 0.114 0.000 1.125 76 V CA -1.094 61.241 62.300 0.059 0.000 1.026 76 V CB 1.361 33.188 31.823 0.006 0.000 1.080 76 V HN -0.058 nan 8.190 nan 0.000 0.444 77 Y N 1.525 121.816 120.300 -0.014 0.000 2.341 77 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 77 Y C -0.467 175.419 175.900 -0.023 0.000 0.965 77 Y CA -1.043 57.053 58.100 -0.007 0.000 1.108 77 Y CB 1.551 40.012 38.460 0.002 0.000 1.180 77 Y HN 0.710 nan 8.280 nan 0.000 0.458 78 I N 5.877 126.157 120.570 -0.484 0.000 2.509 78 I HA 0.636 4.806 4.170 -0.000 0.000 0.293 78 I C -0.314 175.606 176.117 -0.329 0.000 1.020 78 I CA -0.426 60.704 61.300 -0.283 0.000 1.088 78 I CB 2.225 40.129 38.000 -0.160 0.000 1.267 78 I HN 0.762 nan 8.210 nan 0.000 0.430 79 T N 1.247 115.751 114.554 -0.083 0.000 2.637 79 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 79 T C -1.072 173.668 174.700 0.066 0.000 1.288 79 T CA -0.982 61.081 62.100 -0.061 0.000 1.040 79 T CB 1.928 70.729 68.868 -0.112 0.000 1.644 79 T HN 0.471 nan 8.240 nan 0.000 0.480 80 N N -0.798 117.898 118.700 -0.007 0.000 2.774 80 N HA 0.438 5.177 4.740 -0.000 0.000 0.264 80 N C 0.877 176.348 175.510 -0.065 0.000 1.415 80 N CA -0.754 52.299 53.050 0.005 0.000 0.815 80 N CB 1.668 40.138 38.487 -0.029 0.000 1.514 80 N HN 0.419 nan 8.380 nan 0.000 0.523 81 I N 0.489 121.006 120.570 -0.088 0.000 2.179 81 I HA -0.108 4.061 4.170 -0.000 0.000 0.242 81 I C 1.178 177.225 176.117 -0.117 0.000 1.088 81 I CA 1.572 62.760 61.300 -0.186 0.000 1.357 81 I CB -0.542 37.352 38.000 -0.176 0.000 1.051 81 I HN 0.385 nan 8.210 nan 0.000 0.409 82 V N -1.854 118.023 119.914 -0.062 0.000 2.769 82 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 82 V C 0.659 176.739 176.094 -0.025 0.000 1.058 82 V CA -0.838 61.451 62.300 -0.018 0.000 0.952 82 V CB 2.120 33.936 31.823 -0.011 0.000 1.019 82 V HN -0.089 nan 8.190 nan 0.000 0.445 83 K N 0.776 121.175 120.400 -0.002 0.000 2.334 83 K HA 0.402 4.721 4.320 -0.000 0.000 0.195 83 K C 0.153 176.733 176.600 -0.034 0.000 1.045 83 K CA 0.517 56.785 56.287 -0.031 0.000 1.004 83 K CB -0.052 32.421 32.500 -0.044 0.000 0.837 83 K HN 0.848 nan 8.250 nan 0.000 0.510 84 C N 1.363 120.652 119.300 -0.017 0.000 2.376 84 C HA 0.408 4.868 4.460 -0.000 0.000 0.335 84 C C 0.278 175.252 174.990 -0.028 0.000 1.229 84 C CA -1.370 57.636 59.018 -0.020 0.000 1.867 84 C CB 0.891 28.630 27.740 -0.002 0.000 2.319 84 C HN 0.357 nan 8.230 nan 0.000 0.515 85 R N 4.101 124.579 120.500 -0.035 0.000 2.402 85 R HA 0.128 4.468 4.340 -0.000 0.000 0.331 85 R C -2.076 174.206 176.300 -0.030 0.000 1.040 85 R CA -0.550 55.525 56.100 -0.041 0.000 0.980 85 R CB 0.286 30.560 30.300 -0.044 0.000 0.967 85 R HN 0.544 nan 8.270 nan 0.000 0.440 86 P HA 0.089 nan 4.420 nan 0.000 0.271 86 P C -2.579 174.707 177.300 -0.023 0.000 1.218 86 P CA -1.394 61.693 63.100 -0.023 0.000 0.780 86 P CB 0.406 32.091 31.700 -0.025 0.000 0.901 87 P HA -0.144 nan 4.420 nan 0.000 0.257 87 P C 0.257 177.545 177.300 -0.019 0.000 1.162 87 P CA 0.872 63.962 63.100 -0.016 0.000 0.762 87 P CB 0.017 31.710 31.700 -0.011 0.000 0.753 88 Q N 1.622 121.410 119.800 -0.020 0.000 2.480 88 Q HA -0.248 4.091 4.340 -0.000 0.000 0.265 88 Q C 0.187 176.171 176.000 -0.027 0.000 1.072 88 Q CA 1.070 56.861 55.803 -0.021 0.000 1.018 88 Q CB -2.649 26.079 28.738 -0.017 0.000 1.433 88 Q HN 0.623 nan 8.270 nan 0.000 0.513 89 N N -1.315 117.365 118.700 -0.033 0.000 2.741 89 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 89 N C 0.162 175.644 175.510 -0.047 0.000 1.112 89 N CA 1.702 54.725 53.050 -0.044 0.000 0.750 89 N CB -0.903 37.556 38.487 -0.046 0.000 1.119 89 N HN 0.777 nan 8.380 nan 0.000 0.561 90 R N -0.511 119.967 120.500 -0.036 0.000 2.738 90 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 90 R C 0.555 176.831 176.300 -0.040 0.000 1.062 90 R CA 0.089 56.168 56.100 -0.034 0.000 1.158 90 R CB 0.609 30.895 30.300 -0.023 0.000 1.046 90 R HN 0.093 nan 8.270 nan 0.000 0.493 91 A N 2.683 125.480 122.820 -0.039 0.000 2.425 91 A HA 0.318 4.638 4.320 -0.000 0.000 0.242 91 A C -1.908 175.659 177.584 -0.028 0.000 1.077 91 A CA -1.448 50.564 52.037 -0.041 0.000 0.781 91 A CB -0.330 18.648 19.000 -0.037 0.000 1.020 91 A HN 0.765 nan 8.150 nan 0.000 0.494 92 P HA 0.273 nan 4.420 nan 0.000 0.275 92 P C -0.711 176.584 177.300 -0.009 0.000 1.227 92 P CA -0.058 63.032 63.100 -0.016 0.000 0.781 92 P CB 0.551 32.240 31.700 -0.019 0.000 0.906 93 L N 5.121 126.342 121.223 -0.002 0.000 2.439 93 L HA 0.147 4.487 4.340 -0.000 0.000 0.269 93 L C -0.578 176.296 176.870 0.008 0.000 1.179 93 L CA -1.689 53.152 54.840 0.002 0.000 0.828 93 L CB 0.105 42.167 42.059 0.004 0.000 1.106 93 L HN 0.290 nan 8.230 nan 0.000 0.467 94 P HA -0.223 nan 4.420 nan 0.000 0.218 94 P C 0.686 178.000 177.300 0.023 0.000 1.146 94 P CA 1.206 64.318 63.100 0.019 0.000 0.820 94 P CB 0.325 32.035 31.700 0.017 0.000 0.778 95 D N 0.908 121.319 120.400 0.018 0.000 2.095 95 D HA -0.188 4.451 4.640 -0.000 0.000 0.192 95 D C 2.072 178.386 176.300 0.024 0.000 0.990 95 D CA 1.576 55.587 54.000 0.019 0.000 0.836 95 D CB -0.481 40.328 40.800 0.015 0.000 0.979 95 D HN 0.333 nan 8.370 nan 0.000 0.447 96 E N 0.197 120.410 120.200 0.022 0.000 2.204 96 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 96 E C 2.025 178.641 176.600 0.028 0.000 0.989 96 E CA 0.980 57.397 56.400 0.028 0.000 0.824 96 E CB -0.196 29.519 29.700 0.024 0.000 0.756 96 E HN 0.262 nan 8.360 nan 0.000 0.477 97 A N 2.119 124.951 122.820 0.020 0.000 1.930 97 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 97 A C 2.219 179.822 177.584 0.031 0.000 1.175 97 A CA 1.231 53.274 52.037 0.010 0.000 0.627 97 A CB -0.313 18.695 19.000 0.013 0.000 0.815 97 A HN 0.028 nan 8.150 nan 0.000 0.443 98 K N -0.002 120.429 120.400 0.050 0.000 2.031 98 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 98 K C 1.891 178.520 176.600 0.049 0.000 1.049 98 K CA 1.359 57.688 56.287 0.069 0.000 0.939 98 K CB -0.353 32.179 32.500 0.054 0.000 0.717 98 K HN 0.535 nan 8.250 nan 0.000 0.438 99 I N 0.571 121.160 120.570 0.032 0.000 2.142 99 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 99 I C 2.832 178.956 176.117 0.012 0.000 1.078 99 I CA 1.134 62.444 61.300 0.017 0.000 1.343 99 I CB -0.483 37.533 38.000 0.028 0.000 1.046 99 I HN 0.291 nan 8.210 nan 0.000 0.405 100 C N 0.318 119.657 119.300 0.064 0.000 2.429 100 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 100 C C 3.104 178.157 174.990 0.105 0.000 1.262 100 C CA 1.927 61.038 59.018 0.155 0.000 1.733 100 C CB -1.006 26.834 27.740 0.168 0.000 2.010 100 C HN 0.499 nan 8.230 nan 0.000 0.483 101 T N -0.261 114.302 114.554 0.015 0.000 2.867 101 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 101 T C 1.225 175.946 174.700 0.035 0.000 1.057 101 T CA 1.941 64.016 62.100 -0.041 0.000 1.136 101 T CB -0.366 68.409 68.868 -0.156 0.000 0.874 101 T HN 0.564 nan 8.240 nan 0.000 0.466 102 D N 0.454 120.867 120.400 0.021 0.000 2.194 102 D HA 0.053 4.693 4.640 -0.000 0.000 0.204 102 D C 2.190 178.416 176.300 -0.124 0.000 0.964 102 D CA 0.850 54.851 54.000 0.002 0.000 0.846 102 D CB -0.026 40.772 40.800 -0.004 0.000 0.962 102 D HN 0.295 nan 8.370 nan 0.000 0.490 103 K N -1.355 118.872 120.400 -0.289 0.000 2.167 103 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 103 K C 1.122 177.175 176.600 -0.912 0.000 1.052 103 K CA 0.819 56.658 56.287 -0.747 0.000 0.956 103 K CB 0.297 32.161 32.500 -1.060 0.000 0.735 103 K HN 0.223 nan 8.250 nan 0.000 0.451 104 W N -1.424 119.938 121.300 0.103 0.000 4.168 104 W HA 0.110 4.770 4.660 -0.000 0.000 0.211 104 W C 1.448 178.006 176.519 0.064 0.000 1.002 104 W CA -0.732 56.696 57.345 0.139 0.000 1.903 104 W CB -0.575 28.999 29.460 0.190 0.000 0.828 104 W HN -0.162 nan 8.180 nan 0.000 0.876 105 L N 1.114 122.457 121.223 0.200 0.000 1.997 105 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 105 L C 2.197 179.148 176.870 0.135 0.000 1.074 105 L CA 1.914 56.792 54.840 0.063 0.000 0.763 105 L CB -1.218 40.752 42.059 -0.148 0.000 0.890 105 L HN -0.023 nan 8.230 nan 0.000 0.434 106 L N -0.463 120.870 121.223 0.182 0.000 2.043 106 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 106 L C 2.518 179.526 176.870 0.230 0.000 1.075 106 L CA 1.825 56.829 54.840 0.272 0.000 0.752 106 L CB -1.028 41.191 42.059 0.267 0.000 0.891 106 L HN 0.338 nan 8.230 nan 0.000 0.432 107 K N -1.312 119.201 120.400 0.187 0.000 2.155 107 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 107 K C 2.045 178.751 176.600 0.178 0.000 1.052 107 K CA 0.799 57.192 56.287 0.177 0.000 0.948 107 K CB -0.101 32.508 32.500 0.181 0.000 0.728 107 K HN 0.426 nan 8.250 nan 0.000 0.448 108 Q N 0.699 120.607 119.800 0.180 0.000 2.084 108 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 108 Q C 2.133 178.168 176.000 0.058 0.000 0.978 108 Q CA 1.248 57.108 55.803 0.096 0.000 0.844 108 Q CB -0.099 28.657 28.738 0.030 0.000 0.898 108 Q HN 0.326 nan 8.270 nan 0.000 0.426 109 I N 0.568 121.219 120.570 0.135 0.000 2.226 109 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 109 I C 2.446 178.668 176.117 0.176 0.000 1.100 109 I CA 1.103 62.511 61.300 0.179 0.000 1.374 109 I CB -0.247 37.941 38.000 0.313 0.000 1.057 109 I HN 0.300 nan 8.210 nan 0.000 0.413 110 E N 1.270 121.580 120.200 0.183 0.000 2.051 110 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 110 E C 2.372 179.029 176.600 0.095 0.000 0.991 110 E CA 1.220 57.709 56.400 0.148 0.000 0.799 110 E CB 0.019 29.803 29.700 0.141 0.000 0.748 110 E HN 0.435 nan 8.360 nan 0.000 0.449 111 L N 0.351 121.620 121.223 0.077 0.000 2.093 111 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 111 L C 2.415 179.289 176.870 0.006 0.000 1.085 111 L CA 0.799 55.665 54.840 0.044 0.000 0.755 111 L CB -0.184 41.905 42.059 0.050 0.000 0.904 111 L HN 0.227 nan 8.230 nan 0.000 0.435 112 I N -0.326 120.227 120.570 -0.028 0.000 2.716 112 I HA -0.028 4.142 4.170 -0.000 0.000 0.259 112 I C 1.332 177.449 176.117 -0.000 0.000 1.172 112 I CA 0.446 61.707 61.300 -0.065 0.000 1.478 112 I CB -0.181 37.710 38.000 -0.181 0.000 1.104 112 I HN 0.251 nan 8.210 nan 0.000 0.439 113 A N 1.390 124.237 122.820 0.044 0.000 2.519 113 A HA -0.144 4.176 4.320 -0.000 0.000 0.297 113 A C -1.892 175.731 177.584 0.066 0.000 1.472 113 A CA -0.065 52.015 52.037 0.071 0.000 0.739 113 A CB -2.204 16.830 19.000 0.056 0.000 1.096 113 A HN 0.306 nan 8.150 nan 0.000 0.414 114 P HA 0.155 nan 4.420 nan 0.000 0.272 114 P C 0.511 177.857 177.300 0.077 0.000 1.230 114 P CA 0.036 63.175 63.100 0.064 0.000 0.788 114 P CB 0.602 32.338 31.700 0.061 0.000 0.949 115 Q N 0.343 120.178 119.800 0.059 0.000 2.396 115 Q HA 0.272 4.612 4.340 -0.000 0.000 0.209 115 Q C 0.344 176.389 176.000 0.076 0.000 0.906 115 Q CA 0.538 56.375 55.803 0.057 0.000 0.927 115 Q CB 0.364 29.116 28.738 0.023 0.000 1.069 115 Q HN 0.473 nan 8.270 nan 0.000 0.523 116 I N 0.874 121.492 120.570 0.081 0.000 2.569 116 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 116 I C -1.053 175.094 176.117 0.051 0.000 1.088 116 I CA -0.738 60.639 61.300 0.130 0.000 1.047 116 I CB 2.365 40.467 38.000 0.171 0.000 1.237 116 I HN -0.053 nan 8.210 nan 0.000 0.421 117 I N 6.423 126.986 120.570 -0.011 0.000 2.362 117 I HA 0.331 4.500 4.170 -0.000 0.000 0.289 117 I C -0.606 175.374 176.117 -0.228 0.000 0.994 117 I CA -0.782 60.389 61.300 -0.215 0.000 1.158 117 I CB 1.993 39.657 38.000 -0.560 0.000 1.315 117 I HN 0.183 nan 8.210 nan 0.000 0.451 118 V N 9.104 128.909 119.914 -0.180 0.000 2.294 118 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 118 V C -2.097 173.895 176.094 -0.171 0.000 1.027 118 V CA -1.568 60.648 62.300 -0.141 0.000 0.823 118 V CB 1.044 32.825 31.823 -0.071 0.000 1.030 118 V HN 0.541 nan 8.190 nan 0.000 0.457 119 P HA 0.305 nan 4.420 nan 0.000 0.286 119 P C -1.023 176.255 177.300 -0.037 0.000 1.269 119 P CA -0.502 62.555 63.100 -0.071 0.000 0.787 119 P CB 1.831 33.528 31.700 -0.005 0.000 0.920 120 L N 3.907 125.153 121.223 0.038 0.000 2.264 120 L HA 0.647 4.986 4.340 -0.000 0.000 0.287 120 L C 0.958 177.963 176.870 0.226 0.000 1.039 120 L CA 0.659 55.550 54.840 0.086 0.000 0.829 120 L CB 0.193 42.268 42.059 0.026 0.000 1.211 120 L HN 0.846 nan 8.230 nan 0.000 0.427 121 G N 2.253 111.145 108.800 0.152 0.000 2.663 121 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 121 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 121 G C 0.550 175.470 174.900 0.033 0.000 1.288 121 G CA -0.149 45.023 45.100 0.120 0.000 0.836 121 G HN 0.805 nan 8.290 nan 0.000 0.584 122 A N -0.554 122.263 122.820 -0.005 0.000 1.902 122 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 122 A C 2.738 180.320 177.584 -0.004 0.000 1.181 122 A CA 3.152 55.176 52.037 -0.022 0.000 0.623 122 A CB -0.531 18.449 19.000 -0.034 0.000 0.818 122 A HN 1.644 nan 8.150 nan 0.000 0.443 123 V N -0.120 119.798 119.914 0.006 0.000 2.255 123 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 123 V C 3.086 179.202 176.094 0.037 0.000 1.051 123 V CA 2.122 64.429 62.300 0.012 0.000 1.018 123 V CB -1.271 30.551 31.823 -0.002 0.000 0.641 123 V HN 0.620 nan 8.190 nan 0.000 0.445 124 A N -0.166 122.692 122.820 0.063 0.000 1.902 124 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 124 A C 2.416 180.118 177.584 0.196 0.000 1.181 124 A CA 2.170 54.279 52.037 0.121 0.000 0.623 124 A CB -0.859 18.237 19.000 0.160 0.000 0.818 124 A HN 0.594 nan 8.150 nan 0.000 0.443 125 A N -0.198 122.683 122.820 0.102 0.000 1.933 125 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 125 A C 1.872 179.460 177.584 0.007 0.000 1.175 125 A CA 1.617 53.678 52.037 0.038 0.000 0.628 125 A CB -0.554 18.398 19.000 -0.080 0.000 0.814 125 A HN 0.640 nan 8.150 nan 0.000 0.444 126 E N -1.707 118.494 120.200 0.001 0.000 2.333 126 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 126 E C 1.566 178.149 176.600 -0.028 0.000 1.007 126 E CA 0.905 57.293 56.400 -0.021 0.000 0.845 126 E CB -0.187 29.509 29.700 -0.008 0.000 0.766 126 E HN 0.761 nan 8.360 nan 0.000 0.507 127 F N -0.043 119.786 119.950 -0.201 0.000 2.149 127 F HA -0.084 4.443 4.527 0.000 0.000 0.294 127 F C 1.536 177.027 175.800 -0.516 0.000 1.095 127 F CA 1.141 58.908 58.000 -0.388 0.000 1.276 127 F CB -0.028 38.607 39.000 -0.609 0.000 1.023 127 F HN -0.112 nan 8.300 nan 0.000 0.480 128 F N 0.062 119.886 119.950 -0.210 0.000 2.512 128 F HA 0.046 4.573 4.527 -0.001 0.000 0.296 128 F C 1.887 177.615 175.800 -0.119 0.000 1.110 128 F CA 0.668 58.426 58.000 -0.403 0.000 1.446 128 F CB -0.491 38.274 39.000 -0.391 0.000 1.092 128 F HN -0.071 nan 8.300 nan 0.000 0.554 129 L N -0.833 120.382 121.223 -0.013 0.000 2.446 129 L HA 0.253 4.593 4.340 -0.000 0.000 0.219 129 L C 1.681 178.544 176.870 -0.011 0.000 1.116 129 L CA 0.689 55.501 54.840 -0.046 0.000 0.844 129 L CB -0.811 41.127 42.059 -0.202 0.000 0.970 129 L HN 0.318 nan 8.230 nan 0.000 0.457 130 G N 1.794 110.561 108.800 -0.055 0.000 2.198 130 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 130 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 130 G C 0.010 174.888 174.900 -0.037 0.000 1.042 130 G CA 0.711 45.779 45.100 -0.054 0.000 0.791 130 G HN 0.631 nan 8.290 nan 0.000 0.502 131 E N -2.119 118.056 120.200 -0.042 0.000 2.392 131 E HA 0.566 4.916 4.350 -0.000 0.000 0.281 131 E C -0.707 175.874 176.600 -0.031 0.000 1.088 131 E CA -1.410 54.973 56.400 -0.028 0.000 0.850 131 E CB 0.602 30.293 29.700 -0.014 0.000 1.267 131 E HN -0.065 nan 8.360 nan 0.000 0.438 132 K N 0.840 121.228 120.400 -0.020 0.000 2.489 132 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 132 K C -0.691 175.894 176.600 -0.025 0.000 1.000 132 K CA -0.035 56.241 56.287 -0.019 0.000 1.012 132 K CB 1.257 33.751 32.500 -0.010 0.000 0.903 132 K HN 0.414 nan 8.250 nan 0.000 0.485 133 V N 1.011 120.906 119.914 -0.032 0.000 3.216 133 V HA 0.252 4.372 4.120 -0.000 0.000 0.302 133 V C -1.147 174.925 176.094 -0.036 0.000 1.286 133 V CA -0.712 61.563 62.300 -0.040 0.000 1.048 133 V CB 2.776 34.554 31.823 -0.076 0.000 1.081 133 V HN 0.778 nan 8.190 nan 0.000 0.442 134 S N 2.849 118.529 115.700 -0.033 0.000 2.422 134 S HA 0.347 4.817 4.470 -0.000 0.000 0.308 134 S C 0.747 175.321 174.600 -0.043 0.000 1.097 134 S CA -0.279 57.906 58.200 -0.024 0.000 1.099 134 S CB 1.261 64.459 63.200 -0.003 0.000 0.976 134 S HN 0.683 nan 8.310 nan 0.000 0.471 135 I N 4.654 125.196 120.570 -0.046 0.000 2.264 135 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 135 I C 2.499 178.575 176.117 -0.069 0.000 1.111 135 I CA 2.009 63.267 61.300 -0.071 0.000 1.382 135 I CB -0.704 37.267 38.000 -0.048 0.000 1.060 135 I HN 0.829 nan 8.210 nan 0.000 0.418 136 T N -2.649 111.941 114.554 0.059 0.000 2.929 136 T HA -0.159 4.191 4.350 -0.000 0.000 0.271 136 T C 1.893 176.588 174.700 -0.009 0.000 1.085 136 T CA 1.307 63.482 62.100 0.124 0.000 1.125 136 T CB -0.359 68.622 68.868 0.188 0.000 0.874 136 T HN 0.379 nan 8.240 nan 0.000 0.494 137 K N 0.690 121.073 120.400 -0.029 0.000 2.202 137 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 137 K C 2.434 179.006 176.600 -0.047 0.000 1.051 137 K CA 0.920 57.190 56.287 -0.028 0.000 0.977 137 K CB 0.134 32.634 32.500 0.001 0.000 0.792 137 K HN 0.397 nan 8.250 nan 0.000 0.469 138 V N -0.377 119.492 119.914 -0.076 0.000 3.052 138 V HA 0.085 4.205 4.120 -0.000 0.000 0.254 138 V C 1.001 176.991 176.094 -0.173 0.000 1.100 138 V CA -0.016 62.261 62.300 -0.039 0.000 1.112 138 V CB -0.617 31.110 31.823 -0.159 0.000 0.738 138 V HN 0.147 nan 8.190 nan 0.000 0.469 139 R N 1.906 122.204 120.500 -0.337 0.000 2.494 139 R HA 0.139 4.479 4.340 -0.000 0.000 0.291 139 R C 1.213 177.168 176.300 -0.575 0.000 0.953 139 R CA 1.370 57.130 56.100 -0.567 0.000 1.098 139 R CB -0.274 29.523 30.300 -0.838 0.000 0.911 139 R HN 1.046 nan 8.270 nan 0.000 0.407 140 G N 3.254 111.524 108.800 -0.884 0.000 2.148 140 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 140 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 140 G C -0.329 174.156 174.900 -0.691 0.000 0.981 140 G CA 0.670 45.244 45.100 -0.876 0.000 0.670 140 G HN 0.594 nan 8.290 nan 0.000 0.528 141 K N -1.129 118.851 120.400 -0.701 0.000 2.318 141 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 141 K C -0.664 175.705 176.600 -0.385 0.000 0.942 141 K CA -0.979 55.092 56.287 -0.361 0.000 0.808 141 K CB 1.420 33.757 32.500 -0.271 0.000 1.189 141 K HN 0.144 nan 8.250 nan 0.000 0.428 142 W N 2.000 123.261 121.300 -0.064 0.000 2.287 142 W HA 0.266 4.926 4.660 -0.001 0.000 0.313 142 W C -0.136 176.212 176.519 -0.285 0.000 1.267 142 W CA 0.073 57.437 57.345 0.031 0.000 1.201 142 W CB 0.376 29.881 29.460 0.074 0.000 1.196 142 W HN 0.502 nan 8.180 nan 0.000 0.536 143 Y N 0.328 120.824 120.300 0.326 0.000 2.876 143 Y HA 0.481 5.030 4.550 -0.000 0.000 0.318 143 Y C -0.019 176.037 175.900 0.260 0.000 1.275 143 Y CA -1.267 56.965 58.100 0.220 0.000 1.144 143 Y CB 1.314 39.854 38.460 0.133 0.000 1.376 143 Y HN 0.215 nan 8.280 nan 0.000 0.589 144 E N 0.271 120.727 120.200 0.426 0.000 2.335 144 E HA 0.176 4.526 4.350 -0.000 0.000 0.280 144 E C -2.429 174.407 176.600 0.393 0.000 0.918 144 E CA -0.558 56.047 56.400 0.340 0.000 0.765 144 E CB 1.962 31.800 29.700 0.230 0.000 1.218 144 E HN 0.679 nan 8.360 nan 0.000 0.425 145 W N 6.170 127.563 121.300 0.156 0.000 2.802 145 W HA 0.339 4.999 4.660 -0.000 0.000 0.331 145 W C -0.750 175.847 176.519 0.130 0.000 1.021 145 W CA -0.359 57.044 57.345 0.098 0.000 1.259 145 W CB 0.450 29.978 29.460 0.113 0.000 1.323 145 W HN 0.773 nan 8.180 nan 0.000 0.432 146 H N 3.451 122.334 119.070 -0.311 0.000 2.655 146 H HA -0.159 4.396 4.556 -0.000 0.000 0.313 146 H C 1.420 176.707 175.328 -0.070 0.000 1.141 146 H CA 1.870 57.706 56.048 -0.352 0.000 1.138 146 H CB -1.444 27.864 29.762 -0.757 0.000 1.446 146 H HN 1.322 nan 8.280 nan 0.000 0.415 147 G N -1.031 107.846 108.800 0.129 0.000 2.199 147 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 147 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 147 G C 0.453 175.444 174.900 0.152 0.000 0.982 147 G CA 0.255 45.422 45.100 0.112 0.000 0.632 147 G HN 0.875 nan 8.290 nan 0.000 0.529 148 I N 0.070 120.785 120.570 0.242 0.000 2.460 148 I HA 0.700 4.870 4.170 -0.000 0.000 0.298 148 I C 0.123 176.397 176.117 0.262 0.000 0.989 148 I CA -1.282 60.164 61.300 0.243 0.000 1.173 148 I CB 0.915 39.089 38.000 0.291 0.000 1.338 148 I HN 0.018 nan 8.210 nan 0.000 0.456 149 K N 6.191 126.724 120.400 0.222 0.000 2.349 149 K HA 0.370 4.690 4.320 -0.000 0.000 0.289 149 K C -0.977 175.870 176.600 0.410 0.000 1.064 149 K CA -0.485 56.001 56.287 0.332 0.000 0.947 149 K CB 1.100 33.733 32.500 0.221 0.000 1.007 149 K HN 0.433 nan 8.250 nan 0.000 0.478 150 V N 4.186 124.342 119.914 0.404 0.000 2.532 150 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 150 V C -0.778 175.437 176.094 0.202 0.000 1.041 150 V CA -0.665 61.747 62.300 0.188 0.000 0.926 150 V CB 0.938 32.811 31.823 0.084 0.000 0.992 150 V HN 0.625 nan 8.190 nan 0.000 0.457 151 F N 7.523 127.305 119.950 -0.280 0.000 2.959 151 F HA 0.526 5.053 4.527 -0.001 0.000 0.379 151 F C -2.259 173.315 175.800 -0.376 0.000 1.215 151 F CA -2.181 55.477 58.000 -0.571 0.000 1.190 151 F CB 1.455 39.736 39.000 -1.199 0.000 1.574 151 F HN 0.367 nan 8.300 nan 0.000 0.575 155 H N 4.139 123.362 119.070 0.254 0.000 2.683 155 H HA 0.307 4.863 4.556 -0.000 0.000 0.339 155 H C -1.864 173.611 175.328 0.245 0.000 1.081 155 H CA -1.089 55.086 56.048 0.212 0.000 1.432 155 H CB 1.543 31.412 29.762 0.179 0.000 1.462 155 H HN 0.213 nan 8.280 nan 0.000 0.557 156 P HA -0.244 nan 4.420 nan 0.000 0.217 156 P C 0.836 178.309 177.300 0.287 0.000 1.151 156 P CA 2.168 65.377 63.100 0.182 0.000 0.849 156 P CB 0.058 31.812 31.700 0.089 0.000 0.787 157 A N -1.672 121.457 122.820 0.515 0.000 1.972 157 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 157 A C 2.216 179.923 177.584 0.206 0.000 1.169 157 A CA 1.332 53.554 52.037 0.308 0.000 0.635 157 A CB -1.849 17.292 19.000 0.236 0.000 0.810 157 A HN 0.181 nan 8.150 nan 0.000 0.446 158 Y N -0.006 120.366 120.300 0.121 0.000 2.293 158 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 158 Y C 1.715 177.584 175.900 -0.052 0.000 1.137 158 Y CA 1.441 59.538 58.100 -0.004 0.000 1.202 158 Y CB -0.146 38.296 38.460 -0.030 0.000 0.990 158 Y HN 0.204 nan 8.280 nan 0.000 0.537 159 L N -0.363 120.881 121.223 0.034 0.000 2.156 159 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 159 L C 2.217 179.043 176.870 -0.073 0.000 1.095 159 L CA 1.268 56.079 54.840 -0.049 0.000 0.770 159 L CB -0.774 41.328 42.059 0.072 0.000 0.914 159 L HN 0.270 nan 8.230 nan 0.000 0.439 160 L N -1.339 119.870 121.223 -0.023 0.000 2.156 160 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 160 L C 2.504 179.329 176.870 -0.076 0.000 1.095 160 L CA 0.871 55.694 54.840 -0.027 0.000 0.770 160 L CB -0.329 41.738 42.059 0.013 0.000 0.914 160 L HN 0.176 nan 8.230 nan 0.000 0.439 161 R N -0.047 120.379 120.500 -0.122 0.000 2.236 161 R HA 0.054 4.393 4.340 -0.000 0.000 0.208 161 R C 0.135 176.297 176.300 -0.230 0.000 1.036 161 R CA 0.553 56.558 56.100 -0.158 0.000 1.001 161 R CB 0.182 30.389 30.300 -0.155 0.000 0.896 161 R HN 0.344 nan 8.270 nan 0.000 0.464 162 N N 0.399 118.914 118.700 -0.309 0.000 2.750 162 N HA 0.103 4.843 4.740 -0.000 0.000 0.253 162 N C -2.404 172.981 175.510 -0.208 0.000 1.408 162 N CA -0.842 52.023 53.050 -0.308 0.000 0.780 162 N CB 1.829 39.995 38.487 -0.534 0.000 1.191 162 N HN 0.021 nan 8.380 nan 0.000 0.511 163 P HA -0.057 nan 4.420 nan 0.000 0.242 163 P C 0.656 177.922 177.300 -0.057 0.000 1.197 163 P CA 0.363 63.417 63.100 -0.076 0.000 0.765 163 P CB 0.326 31.990 31.700 -0.060 0.000 0.936 164 S N 0.989 116.651 115.700 -0.064 0.000 2.642 164 S HA -0.065 4.405 4.470 -0.000 0.000 0.308 164 S C 1.233 175.819 174.600 -0.022 0.000 1.255 164 S CA 0.010 58.185 58.200 -0.041 0.000 1.057 164 S CB 0.024 63.201 63.200 -0.039 0.000 0.785 164 S HN 0.043 nan 8.310 nan 0.000 0.500 165 R N 2.396 122.879 120.500 -0.027 0.000 2.362 165 R HA 0.247 4.587 4.340 -0.000 0.000 0.227 165 R C 0.812 177.084 176.300 -0.046 0.000 0.905 165 R CA 0.273 56.352 56.100 -0.036 0.000 1.067 165 R CB -0.514 29.752 30.300 -0.056 0.000 1.078 165 R HN 0.665 nan 8.270 nan 0.000 0.516 166 A N 3.411 126.216 122.820 -0.024 0.000 2.466 166 A HA 0.237 4.557 4.320 -0.000 0.000 0.238 166 A C -1.968 175.617 177.584 0.002 0.000 1.074 166 A CA -0.830 51.196 52.037 -0.019 0.000 0.774 166 A CB -0.329 18.671 19.000 0.001 0.000 1.015 166 A HN -0.036 nan 8.150 nan 0.000 0.498 167 P HA 0.197 nan 4.420 nan 0.000 0.268 167 P C 0.808 178.245 177.300 0.228 0.000 1.204 167 P CA 1.429 64.573 63.100 0.073 0.000 0.768 167 P CB 0.734 32.457 31.700 0.038 0.000 0.842 168 G N 1.846 110.918 108.800 0.453 0.000 2.179 168 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 168 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 168 G C 0.315 175.340 174.900 0.208 0.000 0.977 168 G CA 0.369 45.620 45.100 0.253 0.000 0.641 168 G HN 0.876 nan 8.290 nan 0.000 0.533 169 S N 0.370 116.202 115.700 0.219 0.000 2.592 169 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 169 S C -0.361 174.362 174.600 0.204 0.000 1.326 169 S CA -0.566 57.726 58.200 0.153 0.000 1.024 169 S CB 2.237 65.494 63.200 0.095 0.000 0.921 169 S HN 0.062 nan 8.310 nan 0.000 0.527 170 P HA -0.199 nan 4.420 nan 0.000 0.217 170 P C 1.031 178.503 177.300 0.287 0.000 1.151 170 P CA 1.546 64.774 63.100 0.213 0.000 0.849 170 P CB 0.049 31.641 31.700 -0.179 0.000 0.787 171 K N -1.344 119.165 120.400 0.181 0.000 2.057 171 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 171 K C 2.482 179.255 176.600 0.289 0.000 1.050 171 K CA 1.118 57.522 56.287 0.196 0.000 0.935 171 K CB -0.618 31.946 32.500 0.107 0.000 0.715 171 K HN 0.343 nan 8.250 nan 0.000 0.439 172 H N 0.155 119.324 119.070 0.165 0.000 2.321 172 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 172 H C 1.931 177.422 175.328 0.271 0.000 1.087 172 H CA 0.927 57.096 56.048 0.201 0.000 1.319 172 H CB 0.302 30.149 29.762 0.142 0.000 1.379 172 H HN -0.004 nan 8.280 nan 0.000 0.501 173 L N 0.611 121.932 121.223 0.164 0.000 2.083 173 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 173 L C 2.685 179.624 176.870 0.114 0.000 1.083 173 L CA 1.636 56.516 54.840 0.066 0.000 0.752 173 L CB -1.086 41.069 42.059 0.159 0.000 0.899 173 L HN 0.302 nan 8.230 nan 0.000 0.433 174 T N -1.300 113.396 114.554 0.236 0.000 2.746 174 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 174 T C 1.577 176.400 174.700 0.205 0.000 1.039 174 T CA 1.425 63.652 62.100 0.212 0.000 1.142 174 T CB -0.420 68.610 68.868 0.271 0.000 0.866 174 T HN 0.552 nan 8.240 nan 0.000 0.444 175 W N 1.886 123.236 121.300 0.083 0.000 2.338 175 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 175 W C 1.550 178.096 176.519 0.047 0.000 1.212 175 W CA 0.861 58.251 57.345 0.075 0.000 1.264 175 W CB -0.573 28.960 29.460 0.122 0.000 1.142 175 W HN 0.245 nan 8.180 nan 0.000 0.512 176 L N 0.765 121.934 121.223 -0.089 0.000 2.046 176 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 176 L C 2.402 179.175 176.870 -0.162 0.000 1.077 176 L CA 1.748 56.451 54.840 -0.228 0.000 0.747 176 L CB -1.124 40.859 42.059 -0.125 0.000 0.896 176 L HN -0.139 nan 8.230 nan 0.000 0.432 177 D N 0.192 120.569 120.400 -0.038 0.000 2.104 177 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 177 D C 2.036 178.339 176.300 0.005 0.000 0.994 177 D CA 1.244 55.301 54.000 0.095 0.000 0.830 177 D CB -0.137 40.737 40.800 0.124 0.000 0.959 177 D HN 0.179 nan 8.370 nan 0.000 0.452 178 I N 1.305 121.836 120.570 -0.065 0.000 2.361 178 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 178 I C 2.071 178.063 176.117 -0.209 0.000 1.133 178 I CA 1.221 62.452 61.300 -0.114 0.000 1.413 178 I CB -0.237 37.721 38.000 -0.070 0.000 1.073 178 I HN -0.055 nan 8.210 nan 0.000 0.424 179 Q N -0.186 119.421 119.800 -0.321 0.000 2.079 179 Q HA -0.253 4.087 4.340 -0.000 0.000 0.200 179 Q C 2.130 177.999 176.000 -0.218 0.000 0.974 179 Q CA 1.624 57.226 55.803 -0.334 0.000 0.840 179 Q CB -0.478 27.983 28.738 -0.462 0.000 0.898 179 Q HN 0.542 nan 8.270 nan 0.000 0.430 180 E N 0.950 121.029 120.200 -0.202 0.000 2.153 180 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 180 E C 1.924 178.384 176.600 -0.232 0.000 0.988 180 E CA 0.834 57.127 56.400 -0.179 0.000 0.811 180 E CB -0.064 29.547 29.700 -0.148 0.000 0.746 180 E HN 0.110 nan 8.360 nan 0.000 0.466 181 V N 0.534 120.258 119.914 -0.316 0.000 2.379 181 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 181 V C 2.330 178.360 176.094 -0.107 0.000 1.044 181 V CA 1.805 63.965 62.300 -0.233 0.000 1.036 181 V CB -0.553 31.141 31.823 -0.216 0.000 0.664 181 V HN 0.181 nan 8.190 nan 0.000 0.453 182 K N 1.579 121.905 120.400 -0.123 0.000 2.057 182 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 182 K C 2.242 178.791 176.600 -0.085 0.000 1.049 182 K CA 1.917 58.147 56.287 -0.095 0.000 0.931 182 K CB -0.423 32.013 32.500 -0.107 0.000 0.714 182 K HN 0.610 nan 8.250 nan 0.000 0.440 183 R N -0.273 120.170 120.500 -0.095 0.000 2.096 183 R HA 0.041 4.380 4.340 -0.000 0.000 0.235 183 R C 2.125 178.367 176.300 -0.097 0.000 1.127 183 R CA 1.527 57.576 56.100 -0.086 0.000 0.968 183 R CB -0.906 29.345 30.300 -0.082 0.000 0.861 183 R HN 0.104 nan 8.270 nan 0.000 0.440 184 A N 1.385 124.144 122.820 -0.101 0.000 1.930 184 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 184 A C 2.258 179.763 177.584 -0.132 0.000 1.175 184 A CA 1.119 53.056 52.037 -0.166 0.000 0.627 184 A CB -0.504 18.388 19.000 -0.180 0.000 0.815 184 A HN 0.351 nan 8.150 nan 0.000 0.443 185 L N -0.396 120.782 121.223 -0.076 0.000 2.027 185 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 185 L C 1.542 178.377 176.870 -0.059 0.000 1.074 185 L CA 1.540 56.347 54.840 -0.055 0.000 0.745 185 L CB -0.413 41.623 42.059 -0.038 0.000 0.898 185 L HN 0.327 nan 8.230 nan 0.000 0.433 186 D N -0.134 120.230 120.400 -0.061 0.000 2.378 186 D HA -0.062 4.577 4.640 -0.000 0.000 0.222 186 D C 1.254 177.517 176.300 -0.061 0.000 0.980 186 D CA 0.913 54.881 54.000 -0.054 0.000 0.907 186 D CB 0.179 40.949 40.800 -0.050 0.000 0.899 186 D HN 0.300 nan 8.370 nan 0.000 0.527 187 A N 0.151 122.922 122.820 -0.081 0.000 2.630 187 A HA 0.301 4.621 4.320 -0.000 0.000 0.290 187 A C 0.378 177.907 177.584 -0.093 0.000 1.267 187 A CA -0.328 51.656 52.037 -0.089 0.000 0.950 187 A CB -0.034 18.898 19.000 -0.112 0.000 1.144 187 A HN 0.076 nan 8.150 nan 0.000 0.527 188 L N 2.012 123.190 121.223 -0.076 0.000 2.307 188 L HA 0.391 4.730 4.340 -0.000 0.000 0.282 188 L C -1.336 175.505 176.870 -0.048 0.000 1.051 188 L CA -1.709 53.090 54.840 -0.068 0.000 0.804 188 L CB 1.157 43.181 42.059 -0.059 0.000 1.197 188 L HN 0.353 nan 8.230 nan 0.000 0.431 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 189 P CB 0.000 31.681 31.700 -0.031 0.000 0.726