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 2vsu_1_D DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPEKRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVDAG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF APLVACDLAI CADEATFGLS EINWGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLYYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLLDT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.519 174.700 -0.302 0.000 1.109 3 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 3 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 4 Y N 0.862 121.166 120.300 0.007 0.000 2.485 4 Y HA 0.307 4.858 4.550 0.001 0.000 0.260 4 Y C 1.370 177.238 175.900 -0.053 0.000 1.173 4 Y CA -0.595 57.490 58.100 -0.025 0.000 1.252 4 Y CB 0.456 38.995 38.460 0.132 0.000 1.123 4 Y HN 0.609 nan 8.280 nan 0.000 0.524 5 E N 0.461 120.701 120.200 0.066 0.000 2.465 5 E HA 0.171 4.523 4.350 0.003 0.000 0.260 5 E C 1.253 177.841 176.600 -0.020 0.000 0.980 5 E CA 1.098 57.520 56.400 0.036 0.000 0.927 5 E CB 0.116 29.825 29.700 0.015 0.000 0.934 5 E HN 0.625 nan 8.360 nan 0.000 0.459 6 G N 4.255 113.049 108.800 -0.010 0.000 2.184 6 G HA2 -0.395 3.567 3.960 0.003 0.000 0.264 6 G HA3 -0.395 3.567 3.960 0.003 0.000 0.264 6 G C 0.987 175.822 174.900 -0.109 0.000 0.975 6 G CA 0.701 45.775 45.100 -0.043 0.000 0.642 6 G HN 0.680 nan 8.290 nan 0.000 0.536 7 R N -0.924 119.455 120.500 -0.202 0.000 2.090 7 R HA 0.096 4.438 4.340 0.003 0.000 0.228 7 R C 0.699 176.625 176.300 -0.623 0.000 1.110 7 R CA 1.283 57.064 56.100 -0.532 0.000 0.973 7 R CB 0.000 29.746 30.300 -0.924 0.000 0.869 7 R HN 0.423 nan 8.270 nan 0.000 0.440 8 W N -0.710 120.586 121.300 -0.008 0.000 2.844 8 W HA 0.230 4.891 4.660 0.001 0.000 0.340 8 W C 0.779 177.271 176.519 -0.045 0.000 1.093 8 W CA -1.028 56.294 57.345 -0.039 0.000 1.212 8 W CB 1.758 31.174 29.460 -0.073 0.000 1.422 8 W HN -0.243 nan 8.180 nan 0.000 0.515 9 K N 0.079 120.581 120.400 0.169 0.000 2.097 9 K HA -0.089 4.233 4.320 0.003 0.000 0.205 9 K C 1.527 178.157 176.600 0.050 0.000 1.050 9 K CA 2.070 58.402 56.287 0.075 0.000 0.938 9 K CB -0.508 32.017 32.500 0.042 0.000 0.718 9 K HN 0.668 nan 8.250 nan 0.000 0.442 10 T N -2.555 112.019 114.554 0.033 0.000 3.043 10 T HA 0.314 4.666 4.350 0.003 0.000 0.272 10 T C 0.184 174.828 174.700 -0.093 0.000 0.990 10 T CA 0.111 62.186 62.100 -0.042 0.000 0.897 10 T CB -0.037 68.780 68.868 -0.085 0.000 1.111 10 T HN 0.152 nan 8.240 nan 0.000 0.529 11 V N -2.273 117.608 119.914 -0.056 0.000 3.049 11 V HA 0.800 4.922 4.120 0.003 0.000 0.309 11 V C -1.513 174.600 176.094 0.032 0.000 1.148 11 V CA -1.382 60.841 62.300 -0.129 0.000 0.990 11 V CB 2.266 33.864 31.823 -0.374 0.000 1.039 11 V HN 0.146 nan 8.190 nan 0.000 0.430 12 K N 1.472 121.877 120.400 0.008 0.000 2.375 12 K HA 0.872 5.194 4.320 0.003 0.000 0.249 12 K C -1.664 174.983 176.600 0.079 0.000 0.942 12 K CA -0.813 55.545 56.287 0.117 0.000 0.806 12 K CB 2.644 35.191 32.500 0.079 0.000 1.227 12 K HN 0.649 nan 8.250 nan 0.000 0.430 13 V N 2.608 122.627 119.914 0.175 0.000 2.487 13 V HA 0.307 4.429 4.120 0.003 0.000 0.298 13 V C -1.000 175.213 176.094 0.198 0.000 1.028 13 V CA -0.749 61.612 62.300 0.102 0.000 0.860 13 V CB 1.638 33.427 31.823 -0.057 0.000 0.991 13 V HN 0.739 nan 8.190 nan 0.000 0.427 14 E N 5.507 125.828 120.200 0.202 0.000 2.191 14 E HA 0.591 4.943 4.350 0.003 0.000 0.263 14 E C -1.269 175.501 176.600 0.282 0.000 0.881 14 E CA -0.565 55.969 56.400 0.223 0.000 0.757 14 E CB 2.764 32.556 29.700 0.153 0.000 1.147 14 E HN 0.534 nan 8.360 nan 0.000 0.414 15 I N 2.990 123.711 120.570 0.251 0.000 2.339 15 I HA 0.177 4.349 4.170 0.003 0.000 0.290 15 I C -0.113 176.124 176.117 0.200 0.000 0.994 15 I CA -0.549 60.890 61.300 0.231 0.000 1.191 15 I CB 1.111 39.239 38.000 0.213 0.000 1.343 15 I HN 0.502 nan 8.210 nan 0.000 0.458 16 E N 5.506 125.842 120.200 0.226 0.000 2.216 16 E HA 0.294 4.646 4.350 0.003 0.000 0.260 16 E C -1.266 175.420 176.600 0.143 0.000 0.880 16 E CA -0.831 55.672 56.400 0.172 0.000 0.765 16 E CB 1.366 31.173 29.700 0.179 0.000 1.174 16 E HN 0.501 nan 8.360 nan 0.000 0.417 17 D N 2.982 123.441 120.400 0.098 0.000 2.697 17 D HA -0.221 4.421 4.640 0.003 0.000 0.235 17 D C 0.991 177.331 176.300 0.066 0.000 1.167 17 D CA 1.766 55.810 54.000 0.074 0.000 0.656 17 D CB -1.325 39.517 40.800 0.070 0.000 1.025 17 D HN 1.131 nan 8.370 nan 0.000 0.419 18 G N -0.820 108.020 108.800 0.067 0.000 2.205 18 G HA2 -0.347 3.615 3.960 0.003 0.000 0.261 18 G HA3 -0.347 3.615 3.960 0.003 0.000 0.261 18 G C 0.422 175.341 174.900 0.031 0.000 0.980 18 G CA 0.327 45.456 45.100 0.049 0.000 0.632 18 G HN 0.557 nan 8.290 nan 0.000 0.533 19 I N 1.727 122.318 120.570 0.035 0.000 2.304 19 I HA 0.568 4.740 4.170 0.003 0.000 0.291 19 I C 0.703 176.790 176.117 -0.050 0.000 1.018 19 I CA -0.285 60.975 61.300 -0.067 0.000 1.260 19 I CB 1.706 39.643 38.000 -0.105 0.000 1.390 19 I HN 0.237 nan 8.210 nan 0.000 0.475 20 A N 7.551 130.307 122.820 -0.107 0.000 2.366 20 A HA 0.528 4.850 4.320 0.003 0.000 0.322 20 A C -0.580 176.912 177.584 -0.154 0.000 1.397 20 A CA -0.316 51.700 52.037 -0.035 0.000 0.984 20 A CB -0.351 18.641 19.000 -0.013 0.000 1.149 20 A HN 0.544 nan 8.150 nan 0.000 0.540 21 F N 2.329 122.290 119.950 0.018 0.000 2.471 21 F HA 0.295 4.823 4.527 0.002 0.000 0.365 21 F C 0.423 176.204 175.800 -0.032 0.000 1.095 21 F CA 0.294 58.298 58.000 0.006 0.000 1.174 21 F CB 1.252 40.264 39.000 0.020 0.000 1.105 21 F HN 0.257 nan 8.300 nan 0.000 0.535 22 V N 6.527 126.465 119.914 0.040 0.000 2.333 22 V HA 0.306 4.428 4.120 0.003 0.000 0.274 22 V C 0.105 176.170 176.094 -0.049 0.000 1.028 22 V CA -0.589 61.669 62.300 -0.071 0.000 0.851 22 V CB 0.843 32.557 31.823 -0.182 0.000 1.000 22 V HN 0.480 nan 8.190 nan 0.000 0.456 23 I N 6.026 126.565 120.570 -0.053 0.000 2.328 23 I HA 0.344 4.516 4.170 0.003 0.000 0.287 23 I C -0.041 175.992 176.117 -0.139 0.000 1.012 23 I CA -0.422 60.849 61.300 -0.048 0.000 1.195 23 I CB 1.315 39.321 38.000 0.009 0.000 1.350 23 I HN 0.376 nan 8.210 nan 0.000 0.464 24 L N 6.586 127.685 121.223 -0.207 0.000 2.513 24 L HA 0.112 4.453 4.340 0.003 0.000 0.272 24 L C 0.739 177.517 176.870 -0.154 0.000 1.187 24 L CA 0.462 55.151 54.840 -0.251 0.000 0.895 24 L CB -0.135 41.717 42.059 -0.345 0.000 1.147 24 L HN 0.703 nan 8.230 nan 0.000 0.483 25 N N 3.849 122.472 118.700 -0.128 0.000 2.723 25 N HA 0.246 4.988 4.740 0.003 0.000 0.290 25 N C -0.577 174.901 175.510 -0.054 0.000 1.882 25 N CA -0.395 52.614 53.050 -0.068 0.000 0.851 25 N CB 0.389 38.852 38.487 -0.040 0.000 1.234 25 N HN 0.608 nan 8.380 nan 0.000 0.491 26 R N 1.109 121.574 120.500 -0.058 0.000 2.738 26 R HA 0.242 4.584 4.340 0.003 0.000 0.280 26 R C -1.931 174.355 176.300 -0.024 0.000 1.456 26 R CA -1.224 54.852 56.100 -0.040 0.000 1.612 26 R CB 1.118 31.387 30.300 -0.051 0.000 1.286 26 R HN 0.292 nan 8.270 nan 0.000 0.660 27 P HA -0.208 nan 4.420 nan 0.000 0.221 27 P C 0.946 178.257 177.300 0.018 0.000 1.150 27 P CA 1.208 64.316 63.100 0.014 0.000 0.800 27 P CB 0.362 32.074 31.700 0.020 0.000 0.787 28 E N 0.728 120.932 120.200 0.007 0.000 2.338 28 E HA -0.150 4.201 4.350 0.003 0.000 0.197 28 E C 0.863 177.460 176.600 -0.006 0.000 1.007 28 E CA 1.059 57.462 56.400 0.005 0.000 0.849 28 E CB -0.489 29.212 29.700 0.001 0.000 0.774 28 E HN 0.166 nan 8.360 nan 0.000 0.506 29 K N 0.926 121.318 120.400 -0.014 0.000 2.514 29 K HA 0.183 4.505 4.320 0.003 0.000 0.207 29 K C -0.135 176.448 176.600 -0.029 0.000 1.035 29 K CA -0.486 55.784 56.287 -0.027 0.000 1.113 29 K CB 0.519 32.998 32.500 -0.035 0.000 0.846 29 K HN -0.038 nan 8.250 nan 0.000 0.491 30 R N 1.430 121.927 120.500 -0.005 0.000 3.502 30 R HA -0.192 4.149 4.340 0.003 0.000 0.266 30 R C -0.524 175.787 176.300 0.018 0.000 1.077 30 R CA 0.469 56.585 56.100 0.027 0.000 0.718 30 R CB -2.702 27.596 30.300 -0.002 0.000 1.120 30 R HN 0.439 nan 8.270 nan 0.000 0.457 31 N N -3.048 115.641 118.700 -0.019 0.000 2.725 31 N HA -0.221 4.520 4.740 0.003 0.000 0.249 31 N C 0.237 175.701 175.510 -0.077 0.000 1.103 31 N CA 1.323 54.333 53.050 -0.067 0.000 0.707 31 N CB -1.261 37.165 38.487 -0.102 0.000 1.043 31 N HN 0.695 nan 8.380 nan 0.000 0.553 32 A N 0.104 122.888 122.820 -0.059 0.000 2.531 32 A HA 0.270 4.592 4.320 0.003 0.000 0.236 32 A C 0.985 178.516 177.584 -0.089 0.000 1.062 32 A CA 0.251 52.246 52.037 -0.070 0.000 0.760 32 A CB 0.190 19.147 19.000 -0.072 0.000 0.995 32 A HN 0.322 nan 8.150 nan 0.000 0.501 33 M N 3.697 123.233 119.600 -0.106 0.000 2.261 33 M HA 0.174 4.656 4.480 0.003 0.000 0.349 33 M C 0.539 176.765 176.300 -0.122 0.000 1.305 33 M CA -0.035 55.202 55.300 -0.104 0.000 1.240 33 M CB 0.305 32.868 32.600 -0.061 0.000 1.394 33 M HN 0.825 nan 8.290 nan 0.000 0.438 34 S N 2.717 118.382 115.700 -0.058 0.000 2.652 34 S HA 0.464 4.936 4.470 0.003 0.000 0.270 34 S C -2.071 172.570 174.600 0.068 0.000 1.243 34 S CA -1.313 56.893 58.200 0.009 0.000 0.999 34 S CB 0.722 63.915 63.200 -0.013 0.000 0.973 34 S HN 0.344 nan 8.310 nan 0.000 0.544 35 P HA -0.064 nan 4.420 nan 0.000 0.218 35 P C 1.396 178.717 177.300 0.035 0.000 1.148 35 P CA 1.374 64.537 63.100 0.104 0.000 0.822 35 P CB -0.417 31.311 31.700 0.047 0.000 0.784 36 T N 0.272 114.830 114.554 0.006 0.000 2.652 36 T HA -0.188 4.163 4.350 0.003 0.000 0.267 36 T C 1.740 176.403 174.700 -0.062 0.000 1.039 36 T CA 1.257 63.347 62.100 -0.016 0.000 1.153 36 T CB -1.077 67.782 68.868 -0.014 0.000 0.863 36 T HN 0.103 nan 8.240 nan 0.000 0.428 37 L N 1.161 122.327 121.223 -0.095 0.000 2.083 37 L HA -0.151 4.191 4.340 0.003 0.000 0.209 37 L C 2.236 178.915 176.870 -0.317 0.000 1.083 37 L CA 1.454 56.168 54.840 -0.211 0.000 0.752 37 L CB -0.397 41.537 42.059 -0.209 0.000 0.899 37 L HN 0.151 nan 8.230 nan 0.000 0.433 38 N N 0.390 119.009 118.700 -0.134 0.000 2.084 38 N HA -0.195 4.547 4.740 0.003 0.000 0.190 38 N C 1.890 177.358 175.510 -0.070 0.000 1.030 38 N CA 1.509 54.547 53.050 -0.020 0.000 0.849 38 N CB -0.357 38.293 38.487 0.271 0.000 1.012 38 N HN 0.380 nan 8.380 nan 0.000 0.423 39 R N 0.989 121.465 120.500 -0.040 0.000 2.096 39 R HA -0.042 4.300 4.340 0.003 0.000 0.235 39 R C 1.925 178.166 176.300 -0.098 0.000 1.127 39 R CA 1.094 57.174 56.100 -0.033 0.000 0.968 39 R CB -0.078 30.223 30.300 0.002 0.000 0.861 39 R HN 0.449 nan 8.270 nan 0.000 0.440 40 E N -0.250 119.844 120.200 -0.176 0.000 2.107 40 E HA -0.119 4.233 4.350 0.003 0.000 0.191 40 E C 1.989 178.242 176.600 -0.578 0.000 0.982 40 E CA 0.750 56.983 56.400 -0.278 0.000 0.809 40 E CB 0.078 29.646 29.700 -0.220 0.000 0.756 40 E HN 0.190 nan 8.360 nan 0.000 0.459 41 M N 0.422 119.620 119.600 -0.671 0.000 2.175 41 M HA -0.097 4.385 4.480 0.003 0.000 0.264 41 M C 2.262 178.291 176.300 -0.451 0.000 1.063 41 M CA 1.143 55.943 55.300 -0.833 0.000 1.119 41 M CB -0.612 31.010 32.600 -1.630 0.000 1.377 41 M HN 0.153 nan 8.290 nan 0.000 0.415 42 I N 0.206 120.636 120.570 -0.234 0.000 2.151 42 I HA -0.338 3.834 4.170 0.003 0.000 0.243 42 I C 2.203 178.270 176.117 -0.083 0.000 1.080 42 I CA 1.666 62.931 61.300 -0.058 0.000 1.339 42 I CB -0.560 37.442 38.000 0.003 0.000 1.039 42 I HN 0.255 nan 8.210 nan 0.000 0.409 43 D N 0.623 120.958 120.400 -0.108 0.000 2.097 43 D HA -0.142 4.500 4.640 0.003 0.000 0.195 43 D C 2.188 178.439 176.300 -0.082 0.000 0.989 43 D CA 1.204 55.208 54.000 0.006 0.000 0.827 43 D CB -0.007 40.908 40.800 0.193 0.000 0.966 43 D HN 0.069 nan 8.370 nan 0.000 0.456 44 V N 0.603 120.226 119.914 -0.485 0.000 2.252 44 V HA -0.265 3.857 4.120 0.003 0.000 0.249 44 V C 2.739 178.661 176.094 -0.287 0.000 1.056 44 V CA 1.589 63.487 62.300 -0.670 0.000 1.022 44 V CB -0.585 30.623 31.823 -1.025 0.000 0.641 44 V HN 0.308 nan 8.190 nan 0.000 0.445 45 L N -0.511 120.581 121.223 -0.218 0.000 2.056 45 L HA -0.185 4.156 4.340 0.003 0.000 0.207 45 L C 2.589 179.554 176.870 0.158 0.000 1.078 45 L CA 1.702 56.506 54.840 -0.061 0.000 0.749 45 L CB -0.714 41.289 42.059 -0.094 0.000 0.901 45 L HN 0.394 nan 8.230 nan 0.000 0.433 46 E N -0.434 119.828 120.200 0.102 0.000 2.085 46 E HA -0.186 4.166 4.350 0.003 0.000 0.194 46 E C 2.093 178.768 176.600 0.125 0.000 0.994 46 E CA 1.790 58.261 56.400 0.119 0.000 0.801 46 E CB -0.162 29.591 29.700 0.087 0.000 0.743 46 E HN 0.462 nan 8.360 nan 0.000 0.453 47 T N 1.506 116.136 114.554 0.126 0.000 2.701 47 T HA -0.084 4.267 4.350 0.003 0.000 0.263 47 T C 1.952 176.748 174.700 0.160 0.000 1.040 47 T CA 0.763 62.969 62.100 0.177 0.000 1.147 47 T CB -0.194 68.842 68.868 0.281 0.000 0.865 47 T HN 0.081 nan 8.240 nan 0.000 0.426 48 L N 0.947 122.234 121.223 0.107 0.000 2.201 48 L HA -0.050 4.291 4.340 0.003 0.000 0.212 48 L C 2.800 179.770 176.870 0.166 0.000 1.105 48 L CA 1.113 56.025 54.840 0.119 0.000 0.775 48 L CB -0.496 41.595 42.059 0.053 0.000 0.913 48 L HN 0.386 nan 8.230 nan 0.000 0.440 49 E N 0.063 120.375 120.200 0.186 0.000 2.110 49 E HA -0.232 4.120 4.350 0.003 0.000 0.193 49 E C 1.679 178.288 176.600 0.015 0.000 0.988 49 E CA 1.013 57.436 56.400 0.039 0.000 0.804 49 E CB 0.236 29.918 29.700 -0.030 0.000 0.745 49 E HN 0.453 nan 8.360 nan 0.000 0.458 50 Q N 0.565 120.402 119.800 0.062 0.000 2.360 50 Q HA 0.032 4.374 4.340 0.003 0.000 0.202 50 Q C -0.318 175.727 176.000 0.075 0.000 0.915 50 Q CA 0.250 56.085 55.803 0.054 0.000 0.943 50 Q CB 0.369 29.144 28.738 0.061 0.000 1.064 50 Q HN 0.135 nan 8.270 nan 0.000 0.511 51 D N 1.805 122.268 120.400 0.106 0.000 2.396 51 D HA 0.098 4.740 4.640 0.003 0.000 0.225 51 D C -1.659 174.699 176.300 0.097 0.000 1.121 51 D CA -2.080 51.998 54.000 0.129 0.000 0.853 51 D CB 1.507 42.441 40.800 0.222 0.000 1.043 51 D HN -0.067 nan 8.370 nan 0.000 0.500 52 P HA -0.012 nan 4.420 nan 0.000 0.233 52 P C 0.855 178.189 177.300 0.057 0.000 1.167 52 P CA 0.267 63.397 63.100 0.050 0.000 0.770 52 P CB 0.289 32.010 31.700 0.035 0.000 0.837 53 A N 0.103 122.970 122.820 0.079 0.000 2.119 53 A HA 0.270 4.591 4.320 0.003 0.000 0.217 53 A C 1.495 179.135 177.584 0.092 0.000 1.153 53 A CA 0.690 52.778 52.037 0.084 0.000 0.692 53 A CB -0.733 18.327 19.000 0.099 0.000 0.799 53 A HN 0.279 nan 8.150 nan 0.000 0.458 54 A N -0.383 122.497 122.820 0.099 0.000 2.253 54 A HA 0.560 4.882 4.320 0.003 0.000 0.316 54 A C 1.108 178.728 177.584 0.061 0.000 1.327 54 A CA 0.079 52.167 52.037 0.086 0.000 0.917 54 A CB 0.485 19.547 19.000 0.103 0.000 1.162 54 A HN 0.479 nan 8.150 nan 0.000 0.535 55 G N 1.256 110.080 108.800 0.040 0.000 2.608 55 G HA2 0.395 4.357 3.960 0.003 0.000 0.210 55 G HA3 0.395 4.357 3.960 0.003 0.000 0.210 55 G C 0.140 175.055 174.900 0.024 0.000 1.139 55 G CA 0.560 45.676 45.100 0.026 0.000 0.812 55 G HN 0.724 nan 8.290 nan 0.000 0.529 56 V N 0.680 120.599 119.914 0.009 0.000 2.851 56 V HA 0.460 4.582 4.120 0.003 0.000 0.307 56 V C -1.322 174.744 176.094 -0.047 0.000 1.129 56 V CA -0.821 61.475 62.300 -0.006 0.000 0.932 56 V CB 2.309 34.106 31.823 -0.044 0.000 1.024 56 V HN 0.033 nan 8.190 nan 0.000 0.426 57 L N 4.163 125.370 121.223 -0.027 0.000 2.295 57 L HA 0.651 4.993 4.340 0.003 0.000 0.285 57 L C -0.233 176.550 176.870 -0.146 0.000 1.035 57 L CA -0.126 54.658 54.840 -0.093 0.000 0.806 57 L CB 1.831 43.843 42.059 -0.078 0.000 1.214 57 L HN 0.440 nan 8.230 nan 0.000 0.426 58 V N 4.581 124.345 119.914 -0.250 0.000 2.378 58 V HA 0.372 4.494 4.120 0.003 0.000 0.288 58 V C -0.387 175.687 176.094 -0.034 0.000 1.016 58 V CA -0.694 61.486 62.300 -0.201 0.000 0.840 58 V CB 1.646 33.168 31.823 -0.501 0.000 0.994 58 V HN 0.486 nan 8.190 nan 0.000 0.431 59 L N 5.474 126.750 121.223 0.089 0.000 2.260 59 L HA 0.760 5.102 4.340 0.003 0.000 0.289 59 L C 0.062 177.176 176.870 0.407 0.000 1.057 59 L CA 1.196 56.144 54.840 0.180 0.000 0.811 59 L CB 1.283 43.473 42.059 0.218 0.000 1.184 59 L HN 0.791 nan 8.230 nan 0.000 0.429 60 T N 2.717 117.428 114.554 0.262 0.000 2.812 60 T HA 0.821 5.173 4.350 0.003 0.000 0.294 60 T C -0.654 174.081 174.700 0.057 0.000 1.159 60 T CA -0.190 62.120 62.100 0.350 0.000 1.008 60 T CB 1.418 70.481 68.868 0.326 0.000 1.289 60 T HN 0.787 nan 8.240 nan 0.000 0.514 61 G N 0.552 109.422 108.800 0.116 0.000 2.448 61 G HA2 0.673 4.634 3.960 0.003 0.000 0.324 61 G HA3 0.673 4.634 3.960 0.003 0.000 0.324 61 G C -0.517 174.400 174.900 0.029 0.000 1.203 61 G CA -0.366 44.720 45.100 -0.023 0.000 0.954 61 G HN 0.929 nan 8.290 nan 0.000 0.480 62 A N 0.595 123.412 122.820 -0.005 0.000 2.440 62 A HA 0.765 5.086 4.320 0.003 0.000 0.251 62 A C 1.269 178.871 177.584 0.029 0.000 1.089 62 A CA 1.098 53.141 52.037 0.009 0.000 0.779 62 A CB -0.131 18.866 19.000 -0.005 0.000 1.022 62 A HN 2.669 nan 8.150 nan 0.000 0.492 63 G N 1.697 110.517 108.800 0.034 0.000 2.512 63 G HA2 -0.220 3.742 3.960 0.003 0.000 0.240 63 G HA3 -0.220 3.742 3.960 0.003 0.000 0.240 63 G C 0.469 175.408 174.900 0.066 0.000 1.246 63 G CA 0.441 45.571 45.100 0.049 0.000 0.919 63 G HN 0.748 nan 8.290 nan 0.000 0.577 64 E N 0.677 120.943 120.200 0.110 0.000 2.371 64 E HA 0.396 4.748 4.350 0.003 0.000 0.194 64 E C 1.390 178.090 176.600 0.167 0.000 1.012 64 E CA 0.557 57.028 56.400 0.118 0.000 0.860 64 E CB 0.219 30.045 29.700 0.210 0.000 0.811 64 E HN 0.821 nan 8.360 nan 0.000 0.502 65 A N 0.109 123.090 122.820 0.267 0.000 2.295 65 A HA 0.243 4.564 4.320 0.003 0.000 0.318 65 A C -0.249 177.463 177.584 0.213 0.000 1.134 65 A CA -0.587 51.655 52.037 0.341 0.000 0.827 65 A CB 0.587 19.791 19.000 0.340 0.000 1.136 65 A HN 0.291 nan 8.150 nan 0.000 0.493 66 W N 1.721 123.028 121.300 0.011 0.000 2.573 66 W HA 0.221 4.882 4.660 0.002 0.000 0.317 66 W C 0.810 177.343 176.519 0.023 0.000 1.128 66 W CA 2.079 59.405 57.345 -0.030 0.000 1.407 66 W CB -0.118 29.267 29.460 -0.125 0.000 1.201 66 W HN 0.678 nan 8.180 nan 0.000 0.474 67 T N -0.781 113.823 114.554 0.084 0.000 3.032 67 T HA 0.508 4.860 4.350 0.003 0.000 0.312 67 T C -0.080 174.736 174.700 0.195 0.000 1.078 67 T CA -0.203 61.896 62.100 -0.003 0.000 1.028 67 T CB 1.181 69.925 68.868 -0.207 0.000 1.091 67 T HN 0.265 nan 8.240 nan 0.000 0.457 68 A N 2.804 125.732 122.820 0.181 0.000 2.265 68 A HA 0.634 4.955 4.320 0.003 0.000 0.213 68 A C 1.457 179.152 177.584 0.184 0.000 1.255 68 A CA 0.824 53.017 52.037 0.261 0.000 0.862 68 A CB -1.454 17.587 19.000 0.068 0.000 0.852 68 A HN 2.053 nan 8.150 nan 0.000 0.484 69 G N -1.083 107.806 108.800 0.148 0.000 2.548 69 G HA2 -0.077 3.885 3.960 0.003 0.000 0.208 69 G HA3 -0.077 3.885 3.960 0.003 0.000 0.208 69 G C -0.200 174.682 174.900 -0.030 0.000 1.308 69 G CA -0.343 44.819 45.100 0.104 0.000 0.924 69 G HN 0.287 nan 8.290 nan 0.000 0.540 70 M N 1.018 120.568 119.600 -0.083 0.000 2.245 70 M HA 0.269 4.751 4.480 0.003 0.000 0.330 70 M C 0.478 176.663 176.300 -0.191 0.000 1.098 70 M CA -0.505 54.614 55.300 -0.302 0.000 1.172 70 M CB 0.395 32.583 32.600 -0.687 0.000 1.467 70 M HN 0.663 nan 8.290 nan 0.000 0.454 71 D N 2.614 122.890 120.400 -0.207 0.000 2.338 71 D HA 0.056 4.698 4.640 0.003 0.000 0.255 71 D C 0.938 177.211 176.300 -0.045 0.000 1.237 71 D CA -0.292 53.650 54.000 -0.097 0.000 0.883 71 D CB 0.718 41.482 40.800 -0.061 0.000 1.087 71 D HN 0.356 nan 8.370 nan 0.000 0.485 72 L N 4.283 125.508 121.223 0.003 0.000 2.079 72 L HA -0.181 4.161 4.340 0.003 0.000 0.210 72 L C 2.173 179.109 176.870 0.109 0.000 1.081 72 L CA 1.594 56.511 54.840 0.127 0.000 0.752 72 L CB -0.797 41.200 42.059 -0.102 0.000 0.896 72 L HN 0.556 nan 8.230 nan 0.000 0.433 73 K N 0.025 120.442 120.400 0.029 0.000 1.995 73 K HA -0.119 4.203 4.320 0.003 0.000 0.207 73 K C 1.877 178.487 176.600 0.017 0.000 1.041 73 K CA 1.110 57.411 56.287 0.024 0.000 0.942 73 K CB 0.084 32.585 32.500 0.002 0.000 0.731 73 K HN 0.265 nan 8.250 nan 0.000 0.439 74 E N -0.939 119.262 120.200 0.001 0.000 2.112 74 E HA -0.163 4.189 4.350 0.003 0.000 0.190 74 E C 1.808 178.396 176.600 -0.021 0.000 0.979 74 E CA 0.890 57.285 56.400 -0.007 0.000 0.814 74 E CB 0.006 29.703 29.700 -0.006 0.000 0.762 74 E HN 0.378 nan 8.360 nan 0.000 0.460 75 Y N -0.446 119.741 120.300 -0.188 0.000 2.389 75 Y HA 0.010 4.562 4.550 0.004 0.000 0.292 75 Y C 1.404 177.082 175.900 -0.371 0.000 1.117 75 Y CA 1.008 58.910 58.100 -0.329 0.000 1.195 75 Y CB 0.175 38.332 38.460 -0.505 0.000 1.076 75 Y HN -0.104 nan 8.280 nan 0.000 0.548 76 F N -0.689 119.295 119.950 0.057 0.000 2.293 76 F HA 0.121 4.650 4.527 0.003 0.000 0.272 76 F C 2.619 178.389 175.800 -0.049 0.000 1.053 76 F CA 0.724 58.712 58.000 -0.021 0.000 1.152 76 F CB -0.724 38.293 39.000 0.029 0.000 1.119 76 F HN -0.328 nan 8.300 nan 0.000 0.564 77 R N 1.082 121.687 120.500 0.175 0.000 2.097 77 R HA -0.212 4.130 4.340 0.003 0.000 0.236 77 R C 1.877 178.199 176.300 0.037 0.000 1.135 77 R CA 2.414 58.565 56.100 0.086 0.000 0.934 77 R CB -0.439 29.899 30.300 0.063 0.000 0.846 77 R HN 0.349 nan 8.270 nan 0.000 0.431 78 E N -0.398 119.810 120.200 0.012 0.000 2.150 78 E HA -0.133 4.219 4.350 0.003 0.000 0.193 78 E C 1.994 178.575 176.600 -0.031 0.000 0.985 78 E CA 1.328 57.722 56.400 -0.010 0.000 0.814 78 E CB 0.112 29.802 29.700 -0.016 0.000 0.752 78 E HN 0.202 nan 8.360 nan 0.000 0.466 79 V N 1.929 121.806 119.914 -0.063 0.000 2.427 79 V HA -0.231 3.890 4.120 0.003 0.000 0.248 79 V C 1.606 177.671 176.094 -0.048 0.000 1.051 79 V CA 1.804 64.047 62.300 -0.095 0.000 1.048 79 V CB -0.408 31.287 31.823 -0.215 0.000 0.666 79 V HN 0.199 nan 8.190 nan 0.000 0.456 80 D N 0.709 121.101 120.400 -0.013 0.000 2.182 80 D HA -0.123 4.518 4.640 0.003 0.000 0.201 80 D C 2.114 178.414 176.300 -0.000 0.000 0.986 80 D CA 1.600 55.604 54.000 0.006 0.000 0.847 80 D CB -0.193 40.624 40.800 0.028 0.000 0.942 80 D HN 0.479 nan 8.370 nan 0.000 0.467 81 A N 0.569 123.387 122.820 -0.003 0.000 2.119 81 A HA 0.275 4.597 4.320 0.003 0.000 0.216 81 A C 1.479 179.058 177.584 -0.008 0.000 1.152 81 A CA 0.969 53.004 52.037 -0.003 0.000 0.708 81 A CB -0.337 18.662 19.000 -0.001 0.000 0.805 81 A HN 0.227 nan 8.150 nan 0.000 0.460 82 G N -0.389 108.402 108.800 -0.016 0.000 2.557 82 G HA2 0.492 4.454 3.960 0.003 0.000 0.292 82 G HA3 0.492 4.454 3.960 0.003 0.000 0.292 82 G C -2.683 172.208 174.900 -0.015 0.000 1.237 82 G CA -1.371 43.718 45.100 -0.018 0.000 0.978 82 G HN 0.136 nan 8.290 nan 0.000 0.498 83 P HA 0.060 nan 4.420 nan 0.000 0.267 83 P C 0.881 178.174 177.300 -0.012 0.000 1.200 83 P CA -0.290 62.804 63.100 -0.010 0.000 0.772 83 P CB 0.955 32.649 31.700 -0.009 0.000 0.855 84 E N 1.856 122.051 120.200 -0.007 0.000 2.085 84 E HA -0.207 4.145 4.350 0.003 0.000 0.194 84 E C 1.538 178.134 176.600 -0.007 0.000 0.994 84 E CA 1.398 57.794 56.400 -0.006 0.000 0.801 84 E CB -0.181 29.519 29.700 -0.000 0.000 0.743 84 E HN 0.347 nan 8.360 nan 0.000 0.453 85 I N 1.013 121.580 120.570 -0.005 0.000 2.454 85 I HA -0.221 3.950 4.170 0.003 0.000 0.254 85 I C 2.362 178.473 176.117 -0.010 0.000 1.156 85 I CA 0.549 61.847 61.300 -0.004 0.000 1.433 85 I CB -0.337 37.662 38.000 -0.002 0.000 1.082 85 I HN 0.145 nan 8.210 nan 0.000 0.432 86 L N 0.245 121.458 121.223 -0.017 0.000 2.017 86 L HA -0.246 4.096 4.340 0.003 0.000 0.208 86 L C 2.509 179.354 176.870 -0.041 0.000 1.073 86 L CA 2.016 56.840 54.840 -0.027 0.000 0.745 86 L CB -0.910 41.129 42.059 -0.032 0.000 0.894 86 L HN 0.401 nan 8.230 nan 0.000 0.432 87 Q N -0.649 119.124 119.800 -0.045 0.000 2.133 87 Q HA -0.341 4.001 4.340 0.003 0.000 0.208 87 Q C 2.159 178.139 176.000 -0.033 0.000 0.991 87 Q CA 2.310 58.078 55.803 -0.058 0.000 0.867 87 Q CB -0.137 28.580 28.738 -0.034 0.000 0.911 87 Q HN 0.613 nan 8.270 nan 0.000 0.417 88 E N 0.419 120.613 120.200 -0.010 0.000 2.085 88 E HA -0.229 4.123 4.350 0.003 0.000 0.194 88 E C 1.801 178.406 176.600 0.007 0.000 0.994 88 E CA 1.753 58.157 56.400 0.007 0.000 0.801 88 E CB -0.051 29.654 29.700 0.008 0.000 0.743 88 E HN 0.283 nan 8.360 nan 0.000 0.453 89 K N -0.073 120.325 120.400 -0.004 0.000 2.062 89 K HA -0.090 4.231 4.320 0.003 0.000 0.205 89 K C 1.973 178.576 176.600 0.004 0.000 1.051 89 K CA 1.179 57.466 56.287 0.000 0.000 0.941 89 K CB -0.071 32.427 32.500 -0.004 0.000 0.719 89 K HN 0.119 nan 8.250 nan 0.000 0.440 90 I N 1.688 122.244 120.570 -0.023 0.000 2.208 90 I HA -0.267 3.905 4.170 0.003 0.000 0.245 90 I C 2.323 178.473 176.117 0.055 0.000 1.097 90 I CA 1.512 62.792 61.300 -0.032 0.000 1.363 90 I CB -0.918 36.968 38.000 -0.191 0.000 1.051 90 I HN 0.267 nan 8.210 nan 0.000 0.413 91 R N 0.054 120.582 120.500 0.046 0.000 2.075 91 R HA -0.139 4.203 4.340 0.003 0.000 0.232 91 R C 2.426 178.789 176.300 0.105 0.000 1.126 91 R CA 1.079 57.260 56.100 0.136 0.000 0.963 91 R CB -0.306 30.062 30.300 0.113 0.000 0.858 91 R HN 0.289 nan 8.270 nan 0.000 0.435 92 R N 1.275 121.807 120.500 0.053 0.000 2.092 92 R HA -0.140 4.202 4.340 0.003 0.000 0.231 92 R C 1.640 177.931 176.300 -0.016 0.000 1.119 92 R CA 1.594 57.699 56.100 0.008 0.000 0.970 92 R CB 0.074 30.375 30.300 0.001 0.000 0.864 92 R HN 0.272 nan 8.270 nan 0.000 0.440 93 E N -0.251 119.968 120.200 0.033 0.000 2.152 93 E HA -0.130 4.222 4.350 0.003 0.000 0.192 93 E C 1.916 178.576 176.600 0.101 0.000 0.983 93 E CA 0.905 57.339 56.400 0.058 0.000 0.818 93 E CB -0.023 29.724 29.700 0.077 0.000 0.758 93 E HN 0.452 nan 8.360 nan 0.000 0.467 94 A N 0.988 123.875 122.820 0.112 0.000 1.877 94 A HA -0.175 4.147 4.320 0.003 0.000 0.216 94 A C 2.334 179.768 177.584 -0.249 0.000 1.186 94 A CA 1.588 53.632 52.037 0.011 0.000 0.620 94 A CB -0.467 18.565 19.000 0.054 0.000 0.822 94 A HN 0.106 nan 8.150 nan 0.000 0.443 95 S N -0.815 114.774 115.700 -0.184 0.000 2.419 95 S HA -0.162 4.310 4.470 0.003 0.000 0.233 95 S C 2.089 176.210 174.600 -0.798 0.000 1.016 95 S CA 1.535 59.449 58.200 -0.475 0.000 0.974 95 S CB -0.210 62.793 63.200 -0.328 0.000 0.786 95 S HN 0.672 nan 8.310 nan 0.000 0.492 96 Q N 1.249 120.802 119.800 -0.411 0.000 2.016 96 Q HA -0.086 4.255 4.340 0.003 0.000 0.200 96 Q C 1.958 177.834 176.000 -0.208 0.000 0.978 96 Q CA 1.816 57.434 55.803 -0.308 0.000 0.833 96 Q CB -0.456 28.212 28.738 -0.116 0.000 0.895 96 Q HN 0.828 nan 8.270 nan 0.000 0.427 97 W N -0.025 121.144 121.300 -0.218 0.000 2.476 97 W HA -0.022 4.639 4.660 0.002 0.000 0.281 97 W C 1.240 177.664 176.519 -0.159 0.000 1.230 97 W CA 0.729 57.963 57.345 -0.186 0.000 1.287 97 W CB -0.458 28.895 29.460 -0.179 0.000 1.108 97 W HN 0.216 nan 8.180 nan 0.000 0.567 98 Q N -0.107 119.066 119.800 -1.044 0.000 2.124 98 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 98 Q C 1.927 177.775 176.000 -0.253 0.000 0.977 98 Q CA 2.694 57.887 55.803 -1.017 0.000 0.850 98 Q CB -0.322 27.909 28.738 -0.845 0.000 0.901 98 Q HN 0.683 nan 8.270 nan 0.000 0.429 99 W N -2.571 118.580 121.300 -0.248 0.000 2.948 99 W HA 0.268 4.930 4.660 0.002 0.000 0.171 99 W C 1.031 177.516 176.519 -0.055 0.000 0.925 99 W CA -0.291 56.982 57.345 -0.119 0.000 1.263 99 W CB -0.180 29.217 29.460 -0.105 0.000 0.657 99 W HN -0.156 nan 8.180 nan 0.000 0.809 100 K N 1.657 121.586 120.400 -0.786 0.000 2.026 100 K HA -0.051 4.271 4.320 0.003 0.000 0.208 100 K C 2.133 178.632 176.600 -0.168 0.000 1.048 100 K CA 2.168 58.128 56.287 -0.545 0.000 0.929 100 K CB -0.199 31.860 32.500 -0.734 0.000 0.713 100 K HN 0.096 nan 8.250 nan 0.000 0.439 101 L N 0.161 121.317 121.223 -0.112 0.000 2.095 101 L HA -0.104 4.238 4.340 0.003 0.000 0.204 101 L C 2.318 179.278 176.870 0.149 0.000 1.080 101 L CA 0.295 55.169 54.840 0.057 0.000 0.759 101 L CB -0.227 41.888 42.059 0.094 0.000 0.914 101 L HN 0.125 nan 8.230 nan 0.000 0.439 102 L N 0.060 121.323 121.223 0.066 0.000 2.131 102 L HA -0.101 4.240 4.340 0.003 0.000 0.206 102 L C 2.683 179.640 176.870 0.144 0.000 1.087 102 L CA 1.507 56.387 54.840 0.066 0.000 0.767 102 L CB -0.568 41.505 42.059 0.023 0.000 0.917 102 L HN 0.103 nan 8.230 nan 0.000 0.441 103 R N -0.952 119.641 120.500 0.155 0.000 2.073 103 R HA -0.090 4.251 4.340 0.003 0.000 0.234 103 R C 0.828 177.191 176.300 0.105 0.000 1.134 103 R CA 1.307 57.500 56.100 0.154 0.000 0.952 103 R CB -0.038 30.380 30.300 0.196 0.000 0.850 103 R HN 0.230 nan 8.270 nan 0.000 0.433 104 M N 0.955 120.570 119.600 0.025 0.000 3.007 104 M HA 0.096 4.578 4.480 0.003 0.000 0.288 104 M C -0.943 175.354 176.300 -0.005 0.000 1.246 104 M CA -0.611 54.535 55.300 -0.256 0.000 1.040 104 M CB -0.364 31.980 32.600 -0.425 0.000 1.254 104 M HN 0.076 nan 8.290 nan 0.000 0.517 105 Y N 0.328 120.684 120.300 0.093 0.000 2.578 105 Y HA 0.117 4.668 4.550 0.002 0.000 0.339 105 Y C 1.489 177.562 175.900 0.287 0.000 1.231 105 Y CA 0.322 58.509 58.100 0.146 0.000 1.461 105 Y CB 1.074 39.600 38.460 0.111 0.000 1.323 105 Y HN 0.500 nan 8.280 nan 0.000 0.590 106 A N 4.859 127.480 122.820 -0.332 0.000 2.015 106 A HA -0.030 4.292 4.320 0.003 0.000 0.219 106 A C 0.545 178.024 177.584 -0.175 0.000 1.163 106 A CA 1.028 52.948 52.037 -0.196 0.000 0.646 106 A CB -0.228 18.604 19.000 -0.280 0.000 0.806 106 A HN 0.699 nan 8.150 nan 0.000 0.448 107 K N 0.048 120.325 120.400 -0.205 0.000 2.156 107 K HA 0.421 4.743 4.320 0.003 0.000 0.250 107 K C -2.879 173.839 176.600 0.196 0.000 0.955 107 K CA -2.563 53.739 56.287 0.025 0.000 0.855 107 K CB 1.276 33.821 32.500 0.075 0.000 1.101 107 K HN -0.004 nan 8.250 nan 0.000 0.434 108 P HA -0.031 nan 4.420 nan 0.000 0.268 108 P C -0.816 176.555 177.300 0.118 0.000 1.205 108 P CA -0.074 63.088 63.100 0.104 0.000 0.771 108 P CB 0.587 32.311 31.700 0.041 0.000 0.858 109 T N 0.501 115.118 114.554 0.104 0.000 2.876 109 T HA 0.770 5.122 4.350 0.003 0.000 0.289 109 T C -0.252 174.468 174.700 0.032 0.000 1.014 109 T CA -0.791 61.346 62.100 0.062 0.000 0.986 109 T CB 0.979 69.888 68.868 0.067 0.000 1.021 109 T HN 0.225 nan 8.240 nan 0.000 0.458 110 I N 1.708 122.282 120.570 0.008 0.000 2.478 110 I HA 0.579 4.751 4.170 0.003 0.000 0.287 110 I C 0.136 176.270 176.117 0.028 0.000 1.042 110 I CA -1.327 59.973 61.300 -0.001 0.000 1.067 110 I CB 1.930 39.913 38.000 -0.028 0.000 1.233 110 I HN 0.939 nan 8.210 nan 0.000 0.431 111 A N 7.262 130.095 122.820 0.022 0.000 2.362 111 A HA 0.611 4.933 4.320 0.003 0.000 0.276 111 A C -0.298 177.246 177.584 -0.066 0.000 1.153 111 A CA -0.261 51.799 52.037 0.039 0.000 0.813 111 A CB 0.559 19.501 19.000 -0.096 0.000 1.081 111 A HN 0.826 nan 8.150 nan 0.000 0.507 112 M N 4.597 124.217 119.600 0.033 0.000 2.060 112 M HA 0.362 4.844 4.480 0.003 0.000 0.342 112 M C -1.430 174.800 176.300 -0.115 0.000 1.031 112 M CA -0.384 54.913 55.300 -0.005 0.000 0.981 112 M CB 0.526 33.205 32.600 0.132 0.000 1.376 112 M HN 0.353 nan 8.290 nan 0.000 0.397 113 V N 6.448 126.151 119.914 -0.352 0.000 2.322 113 V HA 0.128 4.250 4.120 0.003 0.000 0.258 113 V C 1.017 176.967 176.094 -0.241 0.000 1.074 113 V CA -0.480 61.450 62.300 -0.616 0.000 0.909 113 V CB -0.021 31.353 31.823 -0.748 0.000 1.090 113 V HN 0.880 nan 8.190 nan 0.000 0.486 114 N N 3.679 122.352 118.700 -0.045 0.000 2.463 114 N HA 0.134 4.876 4.740 0.003 0.000 0.181 114 N C 0.607 176.046 175.510 -0.118 0.000 1.078 114 N CA 0.896 53.926 53.050 -0.033 0.000 0.902 114 N CB 1.435 39.955 38.487 0.054 0.000 0.970 114 N HN 0.647 nan 8.380 nan 0.000 0.451 115 G N -0.463 108.233 108.800 -0.173 0.000 2.474 115 G HA2 0.252 4.214 3.960 0.003 0.000 0.234 115 G HA3 0.252 4.214 3.960 0.003 0.000 0.234 115 G C -1.841 172.852 174.900 -0.345 0.000 1.204 115 G CA -1.062 43.839 45.100 -0.331 0.000 0.939 115 G HN 0.157 nan 8.290 nan 0.000 0.491 116 W N -0.227 120.991 121.300 -0.137 0.000 2.391 116 W HA 0.407 5.069 4.660 0.004 0.000 0.339 116 W C 0.558 176.926 176.519 -0.252 0.000 1.252 116 W CA 0.287 57.502 57.345 -0.216 0.000 1.304 116 W CB 0.460 29.984 29.460 0.106 0.000 1.179 116 W HN 0.462 nan 8.180 nan 0.000 0.567 117 C N 6.673 125.750 119.300 -0.372 0.000 2.660 117 C HA 0.604 5.066 4.460 0.003 0.000 0.336 117 C C -0.930 173.926 174.990 -0.223 0.000 1.058 117 C CA -1.274 57.618 59.018 -0.210 0.000 1.368 117 C CB -1.397 26.000 27.740 -0.572 0.000 1.884 117 C HN 0.538 nan 8.230 nan 0.000 0.454 118 F N 4.158 124.292 119.950 0.306 0.000 2.561 118 F HA 0.717 5.246 4.527 0.004 0.000 0.321 118 F C 1.329 177.353 175.800 0.373 0.000 1.065 118 F CA 1.035 59.247 58.000 0.353 0.000 0.934 118 F CB 1.991 41.113 39.000 0.203 0.000 1.215 118 F HN 0.930 nan 8.300 nan 0.000 0.471 119 G N 1.763 110.873 108.800 0.517 0.000 2.692 119 G HA2 -0.387 3.575 3.960 0.003 0.000 0.339 119 G HA3 -0.387 3.575 3.960 0.003 0.000 0.339 119 G C 1.461 176.554 174.900 0.322 0.000 1.226 119 G CA 0.675 45.947 45.100 0.285 0.000 0.979 119 G HN 1.274 nan 8.290 nan 0.000 0.549 120 G N 0.663 109.603 108.800 0.233 0.000 2.450 120 G HA2 0.153 4.115 3.960 0.003 0.000 0.220 120 G HA3 0.153 4.115 3.960 0.003 0.000 0.220 120 G C 1.948 176.967 174.900 0.199 0.000 1.130 120 G CA 1.928 47.121 45.100 0.156 0.000 0.760 120 G HN 1.785 nan 8.290 nan 0.000 0.557 121 G N 0.454 109.429 108.800 0.292 0.000 2.507 121 G HA2 -0.252 3.710 3.960 0.003 0.000 0.221 121 G HA3 -0.252 3.710 3.960 0.003 0.000 0.221 121 G C 1.494 176.663 174.900 0.449 0.000 1.119 121 G CA 0.822 46.142 45.100 0.367 0.000 0.751 121 G HN 0.369 nan 8.290 nan 0.000 0.574 122 F N 1.553 121.641 119.950 0.229 0.000 2.293 122 F HA 0.155 4.685 4.527 0.004 0.000 0.300 122 F C 2.861 178.741 175.800 0.133 0.000 1.086 122 F CA 0.380 58.497 58.000 0.195 0.000 1.375 122 F CB -0.342 38.755 39.000 0.162 0.000 1.045 122 F HN 0.255 nan 8.300 nan 0.000 0.516 123 A N 1.176 124.143 122.820 0.245 0.000 1.835 123 A HA -0.119 4.203 4.320 0.003 0.000 0.215 123 A C -0.065 177.579 177.584 0.100 0.000 1.199 123 A CA 1.636 53.741 52.037 0.114 0.000 0.615 123 A CB -2.115 16.922 19.000 0.062 0.000 0.838 123 A HN 0.206 nan 8.150 nan 0.000 0.444 124 P HA -0.113 nan 4.420 nan 0.000 0.220 124 P C 1.603 179.067 177.300 0.273 0.000 1.148 124 P CA 0.923 64.066 63.100 0.072 0.000 0.803 124 P CB -0.158 31.493 31.700 -0.081 0.000 0.782 125 L N 0.350 121.782 121.223 0.348 0.000 2.012 125 L HA -0.126 4.216 4.340 0.003 0.000 0.210 125 L C 2.216 179.120 176.870 0.058 0.000 1.073 125 L CA 2.050 56.982 54.840 0.153 0.000 0.748 125 L CB -1.234 40.763 42.059 -0.102 0.000 0.891 125 L HN -0.197 nan 8.230 nan 0.000 0.431 126 V N -0.508 119.453 119.914 0.079 0.000 2.992 126 V HA 0.046 4.168 4.120 0.003 0.000 0.250 126 V C 2.659 178.802 176.094 0.082 0.000 1.090 126 V CA 0.884 63.221 62.300 0.063 0.000 1.101 126 V CB -0.651 31.213 31.823 0.070 0.000 0.743 126 V HN 0.554 nan 8.190 nan 0.000 0.468 127 A N -0.827 122.055 122.820 0.104 0.000 1.908 127 A HA -0.218 4.104 4.320 0.003 0.000 0.218 127 A C 1.467 179.122 177.584 0.117 0.000 1.181 127 A CA 1.263 53.374 52.037 0.124 0.000 0.627 127 A CB -0.889 18.196 19.000 0.142 0.000 0.818 127 A HN 0.544 nan 8.150 nan 0.000 0.445 128 C N 1.169 120.537 119.300 0.113 0.000 2.611 128 C HA 0.085 4.547 4.460 0.003 0.000 0.416 128 C C 1.452 176.490 174.990 0.080 0.000 1.366 128 C CA -0.224 58.852 59.018 0.098 0.000 1.761 128 C CB -0.423 27.378 27.740 0.102 0.000 2.619 128 C HN 0.599 nan 8.230 nan 0.000 0.606 129 D N 1.236 121.686 120.400 0.084 0.000 2.084 129 D HA -0.016 4.626 4.640 0.003 0.000 0.194 129 D C 0.581 176.902 176.300 0.034 0.000 0.990 129 D CA 1.429 55.475 54.000 0.078 0.000 0.826 129 D CB 0.076 40.926 40.800 0.083 0.000 0.971 129 D HN 0.507 nan 8.370 nan 0.000 0.453 130 L N -0.743 120.488 121.223 0.014 0.000 2.303 130 L HA 0.693 5.035 4.340 0.003 0.000 0.266 130 L C -0.575 176.276 176.870 -0.032 0.000 1.011 130 L CA -1.018 53.812 54.840 -0.016 0.000 0.818 130 L CB 2.208 44.252 42.059 -0.025 0.000 1.326 130 L HN -0.137 nan 8.230 nan 0.000 0.435 131 A N 1.890 124.676 122.820 -0.058 0.000 2.488 131 A HA 0.782 5.104 4.320 0.003 0.000 0.295 131 A C -1.397 176.132 177.584 -0.092 0.000 1.045 131 A CA -0.379 51.601 52.037 -0.094 0.000 0.703 131 A CB 1.400 20.317 19.000 -0.139 0.000 1.271 131 A HN 0.396 nan 8.150 nan 0.000 0.400 132 I N 1.530 122.045 120.570 -0.092 0.000 2.509 132 I HA 0.604 4.776 4.170 0.003 0.000 0.293 132 I C 0.283 176.342 176.117 -0.096 0.000 1.020 132 I CA -0.601 60.655 61.300 -0.073 0.000 1.088 132 I CB 0.880 38.856 38.000 -0.041 0.000 1.267 132 I HN 0.971 nan 8.210 nan 0.000 0.430 133 C N 2.551 121.809 119.300 -0.070 0.000 3.044 133 C HA 0.960 5.422 4.460 0.003 0.000 0.315 133 C C 0.313 175.278 174.990 -0.042 0.000 1.320 133 C CA -0.807 58.173 59.018 -0.064 0.000 1.582 133 C CB 1.262 29.037 27.740 0.058 0.000 2.039 133 C HN 0.928 nan 8.230 nan 0.000 0.466 134 A N 1.060 123.845 122.820 -0.058 0.000 2.354 134 A HA 0.449 4.771 4.320 0.003 0.000 0.269 134 A C 0.903 178.467 177.584 -0.032 0.000 1.109 134 A CA -0.048 51.957 52.037 -0.053 0.000 0.800 134 A CB 0.175 19.125 19.000 -0.083 0.000 1.045 134 A HN 0.932 nan 8.150 nan 0.000 0.489 135 D N 1.363 121.747 120.400 -0.027 0.000 2.190 135 D HA -0.147 4.495 4.640 0.003 0.000 0.200 135 D C 1.179 177.459 176.300 -0.033 0.000 0.992 135 D CA 1.885 55.876 54.000 -0.015 0.000 0.854 135 D CB 0.007 40.797 40.800 -0.016 0.000 0.936 135 D HN 0.755 nan 8.370 nan 0.000 0.462 136 E N 0.292 120.448 120.200 -0.073 0.000 2.482 136 E HA 0.164 4.516 4.350 0.003 0.000 0.196 136 E C 0.481 176.948 176.600 -0.222 0.000 1.047 136 E CA 0.056 56.381 56.400 -0.126 0.000 0.869 136 E CB 0.083 29.705 29.700 -0.130 0.000 0.836 136 E HN 0.189 nan 8.360 nan 0.000 0.520 137 A N 0.645 123.341 122.820 -0.208 0.000 2.407 137 A HA 0.375 4.696 4.320 0.003 0.000 0.248 137 A C 0.145 177.527 177.584 -0.337 0.000 1.082 137 A CA -0.101 51.714 52.037 -0.371 0.000 0.785 137 A CB 0.502 19.262 19.000 -0.400 0.000 1.020 137 A HN 0.032 nan 8.150 nan 0.000 0.489 138 T N 2.347 116.575 114.554 -0.543 0.000 2.792 138 T HA 0.594 4.945 4.350 0.003 0.000 0.280 138 T C -0.885 173.436 174.700 -0.631 0.000 0.990 138 T CA 0.096 61.983 62.100 -0.354 0.000 0.960 138 T CB 0.292 69.054 68.868 -0.177 0.000 0.939 138 T HN 0.355 nan 8.240 nan 0.000 0.439 139 F N 1.100 120.637 119.950 -0.689 0.000 2.483 139 F HA 0.820 5.348 4.527 0.002 0.000 0.329 139 F C 0.929 176.274 175.800 -0.758 0.000 1.064 139 F CA -0.673 56.795 58.000 -0.887 0.000 0.986 139 F CB 2.113 40.288 39.000 -1.374 0.000 1.218 139 F HN 0.745 nan 8.300 nan 0.000 0.484 140 G N 1.073 109.787 108.800 -0.143 0.000 2.716 140 G HA2 0.460 4.421 3.960 0.003 0.000 0.299 140 G HA3 0.460 4.421 3.960 0.003 0.000 0.299 140 G C -1.893 173.197 174.900 0.317 0.000 1.450 140 G CA -0.895 44.339 45.100 0.222 0.000 0.968 140 G HN 0.565 nan 8.290 nan 0.000 0.566 141 L N 2.701 123.999 121.223 0.126 0.000 2.466 141 L HA 0.201 4.542 4.340 0.003 0.000 0.248 141 L C 1.865 178.838 176.870 0.172 0.000 1.240 141 L CA -0.287 54.551 54.840 -0.002 0.000 1.180 141 L CB 0.681 42.658 42.059 -0.138 0.000 1.413 141 L HN 0.669 nan 8.230 nan 0.000 0.406 142 S N -1.593 114.288 115.700 0.303 0.000 2.555 142 S HA -0.114 4.358 4.470 0.003 0.000 0.230 142 S C 1.465 176.265 174.600 0.333 0.000 0.978 142 S CA 0.303 58.693 58.200 0.318 0.000 0.934 142 S CB -0.042 63.378 63.200 0.366 0.000 0.766 142 S HN 0.572 nan 8.310 nan 0.000 0.533 143 E N 1.552 121.893 120.200 0.234 0.000 2.086 143 E HA -0.156 4.196 4.350 0.003 0.000 0.200 143 E C 1.751 178.442 176.600 0.153 0.000 1.012 143 E CA 1.373 57.886 56.400 0.188 0.000 0.812 143 E CB -0.528 29.226 29.700 0.089 0.000 0.743 143 E HN 0.572 nan 8.360 nan 0.000 0.453 144 I N 1.200 121.821 120.570 0.084 0.000 2.264 144 I HA -0.255 3.917 4.170 0.003 0.000 0.248 144 I C 1.101 177.213 176.117 -0.009 0.000 1.111 144 I CA 1.489 62.805 61.300 0.026 0.000 1.382 144 I CB -0.145 37.853 38.000 -0.002 0.000 1.060 144 I HN 0.066 nan 8.210 nan 0.000 0.418 145 N N -0.879 117.801 118.700 -0.033 0.000 2.463 145 N HA -0.096 4.646 4.740 0.003 0.000 0.181 145 N C 0.968 176.242 175.510 -0.393 0.000 1.078 145 N CA 0.790 53.721 53.050 -0.197 0.000 0.902 145 N CB -0.287 38.052 38.487 -0.247 0.000 0.970 145 N HN 0.510 nan 8.380 nan 0.000 0.451 146 W N 0.274 121.537 121.300 -0.061 0.000 3.278 146 W HA 0.347 5.009 4.660 0.003 0.000 0.308 146 W C 1.108 177.574 176.519 -0.088 0.000 1.253 146 W CA 0.152 57.449 57.345 -0.079 0.000 1.759 146 W CB 0.235 29.638 29.460 -0.096 0.000 1.093 146 W HN 0.050 nan 8.180 nan 0.000 0.648 147 G N 1.525 110.370 108.800 0.076 0.000 2.142 147 G HA2 -0.259 3.703 3.960 0.003 0.000 0.225 147 G HA3 -0.259 3.703 3.960 0.003 0.000 0.225 147 G C -0.184 174.723 174.900 0.011 0.000 1.015 147 G CA 0.026 45.139 45.100 0.022 0.000 0.716 147 G HN 0.374 nan 8.290 nan 0.000 0.508 148 I N -2.881 117.701 120.570 0.020 0.000 2.828 148 I HA 0.864 5.036 4.170 0.003 0.000 0.302 148 I C -2.375 173.746 176.117 0.006 0.000 1.101 148 I CA -3.257 58.036 61.300 -0.012 0.000 1.031 148 I CB 2.346 40.304 38.000 -0.070 0.000 1.231 148 I HN -0.084 nan 8.210 nan 0.000 0.427 149 P HA 0.350 nan 4.420 nan 0.000 0.274 149 P C -2.706 174.603 177.300 0.016 0.000 1.256 149 P CA -1.656 61.447 63.100 0.005 0.000 0.795 149 P CB -0.445 31.256 31.700 0.001 0.000 1.038 150 P HA 0.148 nan 4.420 nan 0.000 0.267 150 P C 0.434 177.758 177.300 0.040 0.000 1.209 150 P CA 0.568 63.683 63.100 0.025 0.000 0.763 150 P CB 0.045 31.744 31.700 -0.001 0.000 0.816 151 G N 2.320 111.167 108.800 0.078 0.000 2.531 151 G HA2 0.284 4.246 3.960 0.003 0.000 0.313 151 G HA3 0.284 4.246 3.960 0.003 0.000 0.313 151 G C 0.157 175.117 174.900 0.100 0.000 1.238 151 G CA -0.304 44.860 45.100 0.106 0.000 0.994 151 G HN 0.674 nan 8.290 nan 0.000 0.493 152 N N -2.218 116.554 118.700 0.120 0.000 1.202 152 N HA -0.224 4.518 4.740 0.003 0.000 0.108 152 N C 0.746 176.259 175.510 0.006 0.000 0.816 152 N CA 1.112 54.233 53.050 0.118 0.000 0.848 152 N CB -0.796 37.782 38.487 0.151 0.000 0.972 152 N HN 0.248 nan 8.380 nan 0.000 0.645 153 L N 1.692 122.869 121.223 -0.076 0.000 2.628 153 L HA 0.126 4.467 4.340 0.003 0.000 0.229 153 L C 2.055 178.852 176.870 -0.123 0.000 1.137 153 L CA 0.298 54.985 54.840 -0.256 0.000 0.909 153 L CB -0.539 41.081 42.059 -0.731 0.000 1.137 153 L HN 0.353 nan 8.230 nan 0.000 0.470 154 V N -0.242 119.661 119.914 -0.019 0.000 2.282 154 V HA -0.298 3.824 4.120 0.003 0.000 0.249 154 V C 2.493 178.592 176.094 0.008 0.000 1.057 154 V CA 2.090 64.414 62.300 0.040 0.000 1.032 154 V CB -0.403 31.448 31.823 0.046 0.000 0.645 154 V HN 0.450 nan 8.190 nan 0.000 0.447 155 S N -0.933 114.752 115.700 -0.025 0.000 2.406 155 S HA -0.147 4.325 4.470 0.003 0.000 0.228 155 S C 1.999 176.580 174.600 -0.032 0.000 1.020 155 S CA 1.316 59.499 58.200 -0.029 0.000 0.965 155 S CB -0.220 62.959 63.200 -0.034 0.000 0.798 155 S HN 0.492 nan 8.310 nan 0.000 0.488 156 K N 2.536 122.895 120.400 -0.068 0.000 2.097 156 K HA 0.150 4.471 4.320 0.003 0.000 0.205 156 K C 1.968 178.538 176.600 -0.049 0.000 1.050 156 K CA 1.283 57.519 56.287 -0.085 0.000 0.938 156 K CB -0.793 31.606 32.500 -0.167 0.000 0.718 156 K HN 0.199 nan 8.250 nan 0.000 0.442 157 A N 0.810 123.614 122.820 -0.026 0.000 1.892 157 A HA -0.222 4.099 4.320 0.003 0.000 0.218 157 A C 2.153 179.794 177.584 0.095 0.000 1.188 157 A CA 2.140 54.206 52.037 0.049 0.000 0.631 157 A CB -0.543 18.537 19.000 0.133 0.000 0.822 157 A HN 0.306 nan 8.150 nan 0.000 0.447 158 M N -0.660 119.008 119.600 0.114 0.000 2.086 158 M HA -0.112 4.369 4.480 0.003 0.000 0.261 158 M C 2.569 178.904 176.300 0.059 0.000 1.067 158 M CA 1.650 57.019 55.300 0.115 0.000 1.116 158 M CB -1.613 31.037 32.600 0.083 0.000 1.348 158 M HN 0.498 nan 8.290 nan 0.000 0.407 159 A N 0.061 122.897 122.820 0.027 0.000 1.978 159 A HA -0.202 4.120 4.320 0.003 0.000 0.220 159 A C 1.858 179.458 177.584 0.027 0.000 1.170 159 A CA 2.104 54.153 52.037 0.020 0.000 0.636 159 A CB -0.740 18.262 19.000 0.002 0.000 0.810 159 A HN 0.419 nan 8.150 nan 0.000 0.448 160 D N -1.355 119.059 120.400 0.023 0.000 2.234 160 D HA -0.040 4.602 4.640 0.003 0.000 0.205 160 D C 2.055 178.384 176.300 0.049 0.000 0.962 160 D CA 1.833 55.850 54.000 0.027 0.000 0.855 160 D CB 0.039 40.851 40.800 0.021 0.000 0.951 160 D HN 0.645 nan 8.370 nan 0.000 0.500 161 T N -3.446 111.137 114.554 0.050 0.000 2.964 161 T HA 0.256 4.608 4.350 0.003 0.000 0.249 161 T C 0.609 175.327 174.700 0.030 0.000 1.000 161 T CA -0.254 61.873 62.100 0.044 0.000 0.992 161 T CB 0.542 69.433 68.868 0.038 0.000 1.087 161 T HN -0.199 nan 8.240 nan 0.000 0.489 162 V N 1.829 121.764 119.914 0.036 0.000 2.604 162 V HA 0.758 4.880 4.120 0.003 0.000 0.305 162 V C 1.028 177.141 176.094 0.033 0.000 1.043 162 V CA -1.111 61.202 62.300 0.020 0.000 0.888 162 V CB 1.351 33.189 31.823 0.026 0.000 0.995 162 V HN 0.559 nan 8.190 nan 0.000 0.429 163 G N 0.716 109.534 108.800 0.029 0.000 2.562 163 G HA2 -0.008 3.954 3.960 0.003 0.000 0.233 163 G HA3 -0.008 3.954 3.960 0.003 0.000 0.233 163 G C 0.721 175.667 174.900 0.078 0.000 1.266 163 G CA 0.673 45.805 45.100 0.054 0.000 0.852 163 G HN 1.068 nan 8.290 nan 0.000 0.581 164 H N 0.832 119.906 119.070 0.007 0.000 2.319 164 H HA -0.115 4.442 4.556 0.003 0.000 0.297 164 H C 2.634 177.968 175.328 0.011 0.000 1.097 164 H CA 2.216 58.270 56.048 0.009 0.000 1.285 164 H CB 0.257 30.020 29.762 0.003 0.000 1.368 164 H HN 0.370 nan 8.280 nan 0.000 0.495 165 R N 0.310 120.884 120.500 0.122 0.000 2.062 165 R HA -0.082 4.260 4.340 0.003 0.000 0.231 165 R C 2.515 178.815 176.300 0.001 0.000 1.136 165 R CA 1.626 57.762 56.100 0.060 0.000 0.948 165 R CB -0.672 29.657 30.300 0.050 0.000 0.845 165 R HN 0.606 nan 8.270 nan 0.000 0.430 166 Q N 0.051 119.849 119.800 -0.003 0.000 2.084 166 Q HA -0.089 4.252 4.340 0.003 0.000 0.202 166 Q C 2.235 178.293 176.000 0.097 0.000 0.978 166 Q CA 1.760 57.567 55.803 0.007 0.000 0.844 166 Q CB -0.064 28.688 28.738 0.023 0.000 0.898 166 Q HN 0.217 nan 8.270 nan 0.000 0.426 167 S N 0.959 116.693 115.700 0.056 0.000 2.353 167 S HA -0.139 4.332 4.470 0.003 0.000 0.222 167 S C 1.968 176.576 174.600 0.014 0.000 1.035 167 S CA 1.034 59.267 58.200 0.055 0.000 1.025 167 S CB -0.321 62.875 63.200 -0.007 0.000 0.902 167 S HN 0.257 nan 8.310 nan 0.000 0.440 168 L N -0.147 121.028 121.223 -0.080 0.000 2.042 168 L HA -0.189 4.153 4.340 0.003 0.000 0.210 168 L C 2.319 179.161 176.870 -0.046 0.000 1.076 168 L CA 1.741 56.528 54.840 -0.090 0.000 0.749 168 L CB -0.597 41.371 42.059 -0.151 0.000 0.893 168 L HN 0.363 nan 8.230 nan 0.000 0.432 169 Y N -0.465 119.732 120.300 -0.172 0.000 2.097 169 Y HA -0.356 4.196 4.550 0.003 0.000 0.282 169 Y C 2.454 178.186 175.900 -0.280 0.000 1.152 169 Y CA 1.857 59.794 58.100 -0.271 0.000 1.136 169 Y CB -0.389 37.815 38.460 -0.427 0.000 0.975 169 Y HN 0.039 nan 8.280 nan 0.000 0.498 170 Y N -0.319 120.049 120.300 0.114 0.000 2.242 170 Y HA -0.176 4.376 4.550 0.004 0.000 0.291 170 Y C 2.381 178.278 175.900 -0.005 0.000 1.137 170 Y CA 1.494 59.640 58.100 0.076 0.000 1.181 170 Y CB -0.587 37.974 38.460 0.169 0.000 0.989 170 Y HN 0.147 nan 8.280 nan 0.000 0.527 171 I N -0.873 119.749 120.570 0.086 0.000 2.202 171 I HA -0.326 3.846 4.170 0.003 0.000 0.242 171 I C 2.203 178.302 176.117 -0.029 0.000 1.091 171 I CA 1.486 62.795 61.300 0.015 0.000 1.368 171 I CB -0.300 37.690 38.000 -0.016 0.000 1.058 171 I HN 0.213 nan 8.210 nan 0.000 0.410 172 M N -0.223 119.326 119.600 -0.085 0.000 2.200 172 M HA -0.131 4.351 4.480 0.003 0.000 0.265 172 M C 2.342 178.557 176.300 -0.143 0.000 1.066 172 M CA 2.087 57.321 55.300 -0.110 0.000 1.127 172 M CB -0.419 32.105 32.600 -0.126 0.000 1.379 172 M HN 0.401 nan 8.290 nan 0.000 0.420 173 T N -3.659 110.755 114.554 -0.233 0.000 3.031 173 T HA 0.255 4.607 4.350 0.003 0.000 0.254 173 T C 1.569 176.212 174.700 -0.096 0.000 1.060 173 T CA 0.793 62.743 62.100 -0.250 0.000 1.135 173 T CB 0.027 68.574 68.868 -0.536 0.000 0.896 173 T HN 0.549 nan 8.240 nan 0.000 0.472 174 G N 1.747 110.545 108.800 -0.002 0.000 2.148 174 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 174 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 174 G C -0.051 174.971 174.900 0.203 0.000 0.981 174 G CA 0.205 45.370 45.100 0.108 0.000 0.670 174 G HN 0.696 nan 8.290 nan 0.000 0.528 175 K N 1.563 122.107 120.400 0.240 0.000 2.350 175 K HA 0.431 4.752 4.320 0.003 0.000 0.279 175 K C 1.296 178.219 176.600 0.539 0.000 1.027 175 K CA 0.502 57.002 56.287 0.356 0.000 0.969 175 K CB 0.581 33.280 32.500 0.332 0.000 0.954 175 K HN 0.402 nan 8.250 nan 0.000 0.474 176 T N -0.087 114.725 114.554 0.430 0.000 2.849 176 T HA 0.514 4.866 4.350 0.003 0.000 0.284 176 T C -0.156 174.795 174.700 0.417 0.000 1.004 176 T CA -0.661 61.649 62.100 0.351 0.000 1.021 176 T CB 0.205 69.263 68.868 0.317 0.000 1.013 176 T HN 0.462 nan 8.240 nan 0.000 0.527 177 F N -2.051 117.983 119.950 0.139 0.000 2.645 177 F HA 0.805 5.334 4.527 0.002 0.000 0.310 177 F C -0.021 175.853 175.800 0.123 0.000 1.102 177 F CA -1.387 56.653 58.000 0.066 0.000 0.952 177 F CB 0.877 39.773 39.000 -0.174 0.000 1.326 177 F HN 0.904 nan 8.300 nan 0.000 0.456 178 G N -0.026 108.927 108.800 0.256 0.000 2.557 178 G HA2 0.442 4.404 3.960 0.003 0.000 0.302 178 G HA3 0.442 4.404 3.960 0.003 0.000 0.302 178 G C 0.653 175.667 174.900 0.190 0.000 1.311 178 G CA -0.572 44.630 45.100 0.170 0.000 1.030 178 G HN 1.148 nan 8.290 nan 0.000 0.509 179 G N -0.992 107.901 108.800 0.155 0.000 2.418 179 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 179 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 179 G C 1.615 176.527 174.900 0.021 0.000 1.158 179 G CA 0.932 46.108 45.100 0.128 0.000 0.771 179 G HN 0.449 nan 8.290 nan 0.000 0.545 180 Q N 0.211 120.025 119.800 0.023 0.000 2.084 180 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 180 Q C 2.472 178.463 176.000 -0.015 0.000 0.978 180 Q CA 1.602 57.404 55.803 -0.001 0.000 0.844 180 Q CB -0.263 28.479 28.738 0.007 0.000 0.898 180 Q HN 0.512 nan 8.270 nan 0.000 0.426 181 K N 0.816 121.227 120.400 0.019 0.000 2.097 181 K HA -0.017 4.304 4.320 0.003 0.000 0.205 181 K C 1.882 178.421 176.600 -0.101 0.000 1.050 181 K CA 1.175 57.454 56.287 -0.013 0.000 0.938 181 K CB -0.339 32.194 32.500 0.054 0.000 0.718 181 K HN 0.117 nan 8.250 nan 0.000 0.442 182 A N 0.738 123.512 122.820 -0.077 0.000 1.908 182 A HA -0.118 4.203 4.320 0.003 0.000 0.218 182 A C 2.398 179.850 177.584 -0.221 0.000 1.181 182 A CA 2.127 54.010 52.037 -0.258 0.000 0.627 182 A CB -1.125 17.436 19.000 -0.730 0.000 0.818 182 A HN 0.453 nan 8.150 nan 0.000 0.445 183 A N -0.722 122.007 122.820 -0.152 0.000 1.898 183 A HA -0.141 4.181 4.320 0.003 0.000 0.216 183 A C 2.087 179.615 177.584 -0.094 0.000 1.181 183 A CA 1.731 53.701 52.037 -0.111 0.000 0.620 183 A CB -0.472 18.482 19.000 -0.077 0.000 0.819 183 A HN 0.525 nan 8.150 nan 0.000 0.442 184 E N 0.149 120.298 120.200 -0.086 0.000 2.085 184 E HA -0.190 4.162 4.350 0.003 0.000 0.194 184 E C 1.847 178.396 176.600 -0.084 0.000 0.994 184 E CA 1.566 57.923 56.400 -0.072 0.000 0.801 184 E CB -0.269 29.395 29.700 -0.060 0.000 0.743 184 E HN 0.660 nan 8.360 nan 0.000 0.453 185 M N -1.221 118.304 119.600 -0.124 0.000 2.562 185 M HA 0.030 4.512 4.480 0.003 0.000 0.257 185 M C 1.397 177.643 176.300 -0.089 0.000 1.099 185 M CA 1.029 56.254 55.300 -0.124 0.000 1.099 185 M CB 0.407 32.875 32.600 -0.219 0.000 1.427 185 M HN 0.338 nan 8.290 nan 0.000 0.489 186 G N 0.307 109.054 108.800 -0.088 0.000 2.175 186 G HA2 -0.266 3.696 3.960 0.003 0.000 0.244 186 G HA3 -0.266 3.696 3.960 0.003 0.000 0.244 186 G C 0.611 175.471 174.900 -0.065 0.000 0.982 186 G CA 0.302 45.366 45.100 -0.061 0.000 0.641 186 G HN 0.419 nan 8.290 nan 0.000 0.527 187 L N 0.783 121.946 121.223 -0.101 0.000 2.046 187 L HA 0.392 4.734 4.340 0.003 0.000 0.208 187 L C 1.657 178.446 176.870 -0.135 0.000 1.077 187 L CA 2.499 57.276 54.840 -0.104 0.000 0.747 187 L CB -0.075 41.903 42.059 -0.135 0.000 0.896 187 L HN 0.914 nan 8.230 nan 0.000 0.432 188 V N -4.210 115.606 119.914 -0.163 0.000 3.103 188 V HA 0.458 4.580 4.120 0.003 0.000 0.318 188 V C 0.725 176.759 176.094 -0.099 0.000 1.114 188 V CA -0.501 61.716 62.300 -0.138 0.000 1.020 188 V CB 1.366 33.090 31.823 -0.164 0.000 1.085 188 V HN 0.165 nan 8.190 nan 0.000 0.446 189 N N 0.808 119.458 118.700 -0.083 0.000 2.250 189 N HA 0.071 4.813 4.740 0.003 0.000 0.181 189 N C 0.232 175.705 175.510 -0.062 0.000 1.017 189 N CA 1.349 54.358 53.050 -0.067 0.000 0.866 189 N CB 0.083 38.534 38.487 -0.059 0.000 0.985 189 N HN 0.962 nan 8.380 nan 0.000 0.429 190 E N -1.619 118.542 120.200 -0.064 0.000 2.388 190 E HA 0.356 4.707 4.350 0.003 0.000 0.281 190 E C -1.708 174.862 176.600 -0.050 0.000 1.046 190 E CA -0.841 55.527 56.400 -0.052 0.000 0.825 190 E CB 1.336 31.012 29.700 -0.040 0.000 1.243 190 E HN -0.157 nan 8.360 nan 0.000 0.438 191 S N 1.412 117.087 115.700 -0.041 0.000 2.473 191 S HA 0.702 5.174 4.470 0.003 0.000 0.307 191 S C -0.720 173.866 174.600 -0.024 0.000 1.094 191 S CA -0.236 57.946 58.200 -0.030 0.000 1.070 191 S CB 1.201 64.386 63.200 -0.024 0.000 1.019 191 S HN 0.835 nan 8.310 nan 0.000 0.480 192 V N 2.224 122.125 119.914 -0.022 0.000 3.102 192 V HA 0.799 4.921 4.120 0.003 0.000 0.312 192 V C -2.982 173.100 176.094 -0.020 0.000 1.135 192 V CA -2.922 59.367 62.300 -0.018 0.000 1.022 192 V CB 1.085 32.899 31.823 -0.015 0.000 1.056 192 V HN 0.619 nan 8.190 nan 0.000 0.436 193 P HA 0.096 nan 4.420 nan 0.000 0.266 193 P C 0.702 177.987 177.300 -0.025 0.000 1.193 193 P CA -0.019 63.068 63.100 -0.022 0.000 0.770 193 P CB 0.499 32.189 31.700 -0.017 0.000 0.836 194 L N 3.926 125.129 121.223 -0.034 0.000 2.079 194 L HA -0.200 4.142 4.340 0.003 0.000 0.210 194 L C 2.081 178.937 176.870 -0.023 0.000 1.081 194 L CA 2.313 57.132 54.840 -0.036 0.000 0.752 194 L CB -1.582 40.448 42.059 -0.049 0.000 0.896 194 L HN 0.434 nan 8.230 nan 0.000 0.433 195 A N -1.578 121.230 122.820 -0.021 0.000 2.178 195 A HA -0.191 4.131 4.320 0.003 0.000 0.218 195 A C 2.031 179.608 177.584 -0.011 0.000 1.157 195 A CA 1.671 53.698 52.037 -0.016 0.000 0.689 195 A CB -0.412 18.579 19.000 -0.014 0.000 0.787 195 A HN 0.726 nan 8.150 nan 0.000 0.465 196 Q N -1.611 118.184 119.800 -0.009 0.000 2.217 196 Q HA 0.208 4.550 4.340 0.003 0.000 0.217 196 Q C 1.461 177.463 176.000 0.003 0.000 0.844 196 Q CA -0.257 55.544 55.803 -0.003 0.000 0.957 196 Q CB 0.245 28.980 28.738 -0.004 0.000 1.127 196 Q HN 0.511 nan 8.270 nan 0.000 0.503 197 L N 1.243 122.467 121.223 0.001 0.000 2.017 197 L HA -0.137 4.205 4.340 0.003 0.000 0.208 197 L C 2.280 179.172 176.870 0.036 0.000 1.073 197 L CA 1.933 56.779 54.840 0.009 0.000 0.745 197 L CB -0.341 41.718 42.059 -0.001 0.000 0.894 197 L HN 0.071 nan 8.230 nan 0.000 0.432 198 R N -0.808 119.715 120.500 0.039 0.000 2.081 198 R HA -0.168 4.173 4.340 0.003 0.000 0.235 198 R C 2.289 178.639 176.300 0.082 0.000 1.131 198 R CA 1.446 57.589 56.100 0.071 0.000 0.960 198 R CB -0.240 30.068 30.300 0.014 0.000 0.856 198 R HN 0.446 nan 8.270 nan 0.000 0.436 199 E N 0.105 120.332 120.200 0.045 0.000 2.051 199 E HA -0.142 4.210 4.350 0.003 0.000 0.192 199 E C 1.961 178.587 176.600 0.043 0.000 0.991 199 E CA 1.401 57.826 56.400 0.041 0.000 0.799 199 E CB 0.004 29.716 29.700 0.021 0.000 0.748 199 E HN 0.189 nan 8.360 nan 0.000 0.449 200 V N 0.824 120.757 119.914 0.032 0.000 2.343 200 V HA -0.228 3.894 4.120 0.003 0.000 0.247 200 V C 2.414 178.526 176.094 0.029 0.000 1.051 200 V CA 2.080 64.392 62.300 0.021 0.000 1.036 200 V CB -0.732 31.096 31.823 0.008 0.000 0.654 200 V HN 0.284 nan 8.190 nan 0.000 0.451 201 T N 0.145 114.729 114.554 0.049 0.000 2.777 201 T HA -0.086 4.266 4.350 0.003 0.000 0.266 201 T C 1.841 176.576 174.700 0.059 0.000 1.040 201 T CA 1.612 63.745 62.100 0.054 0.000 1.141 201 T CB -0.241 68.686 68.868 0.098 0.000 0.868 201 T HN 0.330 nan 8.240 nan 0.000 0.444 202 I N 1.220 121.854 120.570 0.107 0.000 2.315 202 I HA -0.168 4.004 4.170 0.003 0.000 0.248 202 I C 2.839 178.988 176.117 0.054 0.000 1.117 202 I CA 1.021 62.386 61.300 0.108 0.000 1.404 202 I CB -0.353 37.745 38.000 0.163 0.000 1.071 202 I HN 0.168 nan 8.210 nan 0.000 0.419 203 E N 0.531 120.757 120.200 0.042 0.000 2.058 203 E HA -0.261 4.091 4.350 0.003 0.000 0.194 203 E C 1.956 178.562 176.600 0.011 0.000 0.997 203 E CA 1.433 57.847 56.400 0.023 0.000 0.801 203 E CB -0.829 28.881 29.700 0.016 0.000 0.746 203 E HN 0.459 nan 8.360 nan 0.000 0.450 204 L N 0.720 121.947 121.223 0.006 0.000 2.017 204 L HA 0.014 4.356 4.340 0.003 0.000 0.208 204 L C 2.373 179.236 176.870 -0.011 0.000 1.073 204 L CA 2.274 57.111 54.840 -0.007 0.000 0.745 204 L CB -1.154 40.897 42.059 -0.012 0.000 0.894 204 L HN 0.210 nan 8.230 nan 0.000 0.432 205 A N -0.286 122.525 122.820 -0.014 0.000 1.883 205 A HA -0.236 4.086 4.320 0.003 0.000 0.217 205 A C 2.409 179.986 177.584 -0.012 0.000 1.186 205 A CA 1.872 53.892 52.037 -0.028 0.000 0.624 205 A CB -0.595 18.368 19.000 -0.062 0.000 0.822 205 A HN 0.519 nan 8.150 nan 0.000 0.444 206 R N -0.499 120.002 120.500 0.003 0.000 2.091 206 R HA -0.163 4.179 4.340 0.003 0.000 0.238 206 R C 2.248 178.548 176.300 0.001 0.000 1.136 206 R CA 1.386 57.491 56.100 0.008 0.000 0.959 206 R CB -0.567 29.743 30.300 0.017 0.000 0.856 206 R HN 0.685 nan 8.270 nan 0.000 0.437 207 N N 1.245 119.943 118.700 -0.002 0.000 2.043 207 N HA -0.162 4.579 4.740 0.003 0.000 0.193 207 N C 1.905 177.409 175.510 -0.010 0.000 1.037 207 N CA 1.308 54.353 53.050 -0.007 0.000 0.851 207 N CB -0.027 38.454 38.487 -0.011 0.000 1.027 207 N HN 0.180 nan 8.380 nan 0.000 0.422 208 L N 0.878 122.093 121.223 -0.013 0.000 2.079 208 L HA -0.156 4.186 4.340 0.003 0.000 0.210 208 L C 2.441 179.305 176.870 -0.011 0.000 1.081 208 L CA 0.790 55.621 54.840 -0.014 0.000 0.752 208 L CB -0.422 41.628 42.059 -0.014 0.000 0.896 208 L HN 0.211 nan 8.230 nan 0.000 0.433 209 L N -0.463 120.755 121.223 -0.007 0.000 2.275 209 L HA -0.176 4.166 4.340 0.003 0.000 0.215 209 L C 2.308 179.176 176.870 -0.003 0.000 1.119 209 L CA 0.922 55.760 54.840 -0.003 0.000 0.790 209 L CB -0.357 41.703 42.059 0.002 0.000 0.919 209 L HN 0.281 nan 8.230 nan 0.000 0.443 210 E N -0.342 119.855 120.200 -0.004 0.000 2.338 210 E HA -0.083 4.269 4.350 0.003 0.000 0.197 210 E C 0.295 176.889 176.600 -0.008 0.000 1.007 210 E CA 0.445 56.842 56.400 -0.005 0.000 0.849 210 E CB 0.205 29.902 29.700 -0.005 0.000 0.774 210 E HN 0.254 nan 8.360 nan 0.000 0.506 211 K N 1.528 121.921 120.400 -0.012 0.000 2.126 211 K HA 0.098 4.420 4.320 0.003 0.000 0.257 211 K C 0.127 176.716 176.600 -0.018 0.000 1.007 211 K CA -0.590 55.687 56.287 -0.017 0.000 0.928 211 K CB 0.270 32.757 32.500 -0.022 0.000 1.013 211 K HN -0.083 nan 8.250 nan 0.000 0.473 212 N N 3.677 122.365 118.700 -0.020 0.000 2.434 212 N HA -0.017 4.725 4.740 0.003 0.000 0.268 212 N C -1.646 173.845 175.510 -0.032 0.000 1.256 212 N CA -1.205 51.831 53.050 -0.023 0.000 0.914 212 N CB 0.686 39.160 38.487 -0.022 0.000 1.088 212 N HN 0.186 nan 8.380 nan 0.000 0.478 213 P HA -0.137 nan 4.420 nan 0.000 0.216 213 P C 1.472 178.733 177.300 -0.065 0.000 1.150 213 P CA 0.779 63.853 63.100 -0.043 0.000 0.837 213 P CB 0.376 32.055 31.700 -0.035 0.000 0.786 214 V N -0.013 119.866 119.914 -0.059 0.000 2.358 214 V HA -0.170 3.952 4.120 0.003 0.000 0.246 214 V C 2.776 178.823 176.094 -0.079 0.000 1.047 214 V CA 1.545 63.803 62.300 -0.069 0.000 1.035 214 V CB -1.056 30.739 31.823 -0.047 0.000 0.658 214 V HN -0.066 nan 8.190 nan 0.000 0.452 215 V N -0.306 119.572 119.914 -0.060 0.000 2.295 215 V HA -0.232 3.890 4.120 0.003 0.000 0.246 215 V C 2.381 178.434 176.094 -0.068 0.000 1.049 215 V CA 1.951 64.217 62.300 -0.057 0.000 1.024 215 V CB -0.607 31.192 31.823 -0.040 0.000 0.648 215 V HN 0.490 nan 8.190 nan 0.000 0.447 216 L N 0.470 121.653 121.223 -0.067 0.000 2.083 216 L HA -0.153 4.189 4.340 0.003 0.000 0.209 216 L C 2.555 179.360 176.870 -0.109 0.000 1.083 216 L CA 2.176 56.976 54.840 -0.066 0.000 0.752 216 L CB -0.845 41.185 42.059 -0.049 0.000 0.899 216 L HN 0.280 nan 8.230 nan 0.000 0.433 217 R N -0.560 119.836 120.500 -0.173 0.000 2.073 217 R HA -0.140 4.202 4.340 0.003 0.000 0.234 217 R C 2.198 178.250 176.300 -0.413 0.000 1.134 217 R CA 1.537 57.413 56.100 -0.375 0.000 0.952 217 R CB -0.471 29.619 30.300 -0.350 0.000 0.850 217 R HN 0.435 nan 8.270 nan 0.000 0.433 218 A N 0.679 123.373 122.820 -0.210 0.000 1.908 218 A HA -0.134 4.187 4.320 0.003 0.000 0.218 218 A C 2.396 179.952 177.584 -0.047 0.000 1.181 218 A CA 1.857 53.824 52.037 -0.116 0.000 0.627 218 A CB -0.973 17.975 19.000 -0.086 0.000 0.818 218 A HN 0.582 nan 8.150 nan 0.000 0.445 219 A N 0.841 123.636 122.820 -0.043 0.000 1.855 219 A HA -0.168 4.154 4.320 0.003 0.000 0.215 219 A C 2.158 179.789 177.584 0.079 0.000 1.191 219 A CA 2.007 54.048 52.037 0.006 0.000 0.613 219 A CB -0.504 18.485 19.000 -0.019 0.000 0.829 219 A HN 0.696 nan 8.150 nan 0.000 0.442 220 K N -0.749 119.689 120.400 0.064 0.000 2.062 220 K HA -0.164 4.158 4.320 0.003 0.000 0.205 220 K C 1.776 178.562 176.600 0.310 0.000 1.051 220 K CA 1.581 57.969 56.287 0.168 0.000 0.941 220 K CB -0.749 31.839 32.500 0.146 0.000 0.719 220 K HN 0.719 nan 8.250 nan 0.000 0.440 221 H N 0.588 119.733 119.070 0.126 0.000 2.321 221 H HA -0.051 4.509 4.556 0.006 0.000 0.300 221 H C 2.442 177.880 175.328 0.185 0.000 1.087 221 H CA 0.688 56.821 56.048 0.142 0.000 1.319 221 H CB -0.062 29.771 29.762 0.118 0.000 1.379 221 H HN 0.522 nan 8.280 nan 0.000 0.501 222 G N 0.476 109.458 108.800 0.303 0.000 2.422 222 G HA2 -0.291 3.671 3.960 0.003 0.000 0.218 222 G HA3 -0.291 3.671 3.960 0.003 0.000 0.218 222 G C 1.551 176.603 174.900 0.254 0.000 1.146 222 G CA 0.606 45.892 45.100 0.311 0.000 0.769 222 G HN 0.375 nan 8.290 nan 0.000 0.547 223 F N 1.549 121.557 119.950 0.097 0.000 2.075 223 F HA 0.006 4.536 4.527 0.005 0.000 0.297 223 F C 2.735 178.558 175.800 0.039 0.000 1.113 223 F CA 1.906 59.932 58.000 0.044 0.000 1.218 223 F CB -0.040 38.973 39.000 0.022 0.000 0.984 223 F HN 0.016 nan 8.300 nan 0.000 0.472 224 K N -0.228 120.201 120.400 0.048 0.000 2.103 224 K HA -0.240 4.082 4.320 0.003 0.000 0.207 224 K C 2.198 178.690 176.600 -0.179 0.000 1.048 224 K CA 1.691 57.935 56.287 -0.072 0.000 0.930 224 K CB -0.277 32.278 32.500 0.091 0.000 0.716 224 K HN 0.155 nan 8.250 nan 0.000 0.444 225 R N 1.379 121.812 120.500 -0.111 0.000 2.093 225 R HA -0.089 4.253 4.340 0.003 0.000 0.224 225 R C 2.449 178.559 176.300 -0.316 0.000 1.101 225 R CA 1.520 57.486 56.100 -0.223 0.000 0.979 225 R CB -0.795 29.332 30.300 -0.289 0.000 0.877 225 R HN 0.467 nan 8.270 nan 0.000 0.441 226 C N 0.582 119.730 119.300 -0.253 0.000 2.410 226 C HA 0.006 4.468 4.460 0.003 0.000 0.281 226 C C 2.191 176.997 174.990 -0.305 0.000 1.318 226 C CA 0.616 59.481 59.018 -0.255 0.000 1.776 226 C CB -1.004 26.622 27.740 -0.189 0.000 1.942 226 C HN 0.457 nan 8.230 nan 0.000 0.508 227 R N 1.269 121.539 120.500 -0.383 0.000 2.159 227 R HA -0.121 4.220 4.340 0.003 0.000 0.237 227 R C 2.057 178.245 176.300 -0.186 0.000 1.131 227 R CA 2.011 57.931 56.100 -0.301 0.000 0.982 227 R CB -0.378 29.729 30.300 -0.323 0.000 0.868 227 R HN 0.746 nan 8.270 nan 0.000 0.453 228 E N -0.074 120.012 120.200 -0.189 0.000 2.447 228 E HA 0.116 4.468 4.350 0.003 0.000 0.195 228 E C 0.211 176.739 176.600 -0.120 0.000 1.028 228 E CA 0.133 56.449 56.400 -0.140 0.000 0.876 228 E CB 0.374 29.982 29.700 -0.154 0.000 0.885 228 E HN 0.195 nan 8.360 nan 0.000 0.500 229 L N 1.132 122.271 121.223 -0.140 0.000 2.330 229 L HA 0.322 4.664 4.340 0.003 0.000 0.271 229 L C 0.709 177.557 176.870 -0.035 0.000 1.013 229 L CA -0.963 53.819 54.840 -0.097 0.000 0.816 229 L CB 1.646 43.622 42.059 -0.139 0.000 1.287 229 L HN -0.003 nan 8.230 nan 0.000 0.435 230 T N -3.531 111.042 114.554 0.031 0.000 2.754 230 T HA 0.086 4.438 4.350 0.003 0.000 0.286 230 T C 0.839 175.643 174.700 0.173 0.000 0.997 230 T CA -0.228 61.954 62.100 0.137 0.000 0.982 230 T CB 0.683 69.629 68.868 0.131 0.000 1.027 230 T HN 0.490 nan 8.240 nan 0.000 0.529 231 W N 0.810 122.112 121.300 0.003 0.000 2.335 231 W HA 0.043 4.706 4.660 0.005 0.000 0.311 231 W C 2.438 178.977 176.519 0.032 0.000 1.213 231 W CA 1.327 58.681 57.345 0.016 0.000 1.274 231 W CB -0.927 28.543 29.460 0.016 0.000 1.148 231 W HN 0.796 nan 8.180 nan 0.000 0.498 232 E N -0.106 120.255 120.200 0.269 0.000 2.110 232 E HA -0.217 4.135 4.350 0.003 0.000 0.193 232 E C 1.974 178.654 176.600 0.132 0.000 0.988 232 E CA 1.611 58.115 56.400 0.173 0.000 0.804 232 E CB -0.665 29.111 29.700 0.127 0.000 0.745 232 E HN 0.418 nan 8.360 nan 0.000 0.458 233 Q N 0.079 119.945 119.800 0.111 0.000 2.079 233 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 233 Q C 1.739 177.803 176.000 0.106 0.000 0.974 233 Q CA 0.924 56.778 55.803 0.085 0.000 0.840 233 Q CB -0.076 28.687 28.738 0.042 0.000 0.898 233 Q HN 0.245 nan 8.270 nan 0.000 0.430 234 N N 0.789 119.534 118.700 0.074 0.000 2.309 234 N HA -0.158 4.584 4.740 0.003 0.000 0.182 234 N C 1.492 177.045 175.510 0.071 0.000 1.018 234 N CA 0.771 53.862 53.050 0.070 0.000 0.876 234 N CB 0.009 38.447 38.487 -0.083 0.000 0.972 234 N HN 0.358 nan 8.380 nan 0.000 0.434 235 E N 0.765 121.024 120.200 0.100 0.000 2.058 235 E HA -0.214 4.138 4.350 0.003 0.000 0.194 235 E C 1.291 178.028 176.600 0.229 0.000 0.997 235 E CA 1.256 57.751 56.400 0.158 0.000 0.801 235 E CB 0.037 29.857 29.700 0.200 0.000 0.746 235 E HN 0.165 nan 8.360 nan 0.000 0.450 236 D N -0.580 119.930 120.400 0.183 0.000 2.077 236 D HA -0.202 4.440 4.640 0.003 0.000 0.196 236 D C 1.926 178.324 176.300 0.163 0.000 0.986 236 D CA 1.315 55.418 54.000 0.172 0.000 0.829 236 D CB -0.508 40.374 40.800 0.137 0.000 0.983 236 D HN 0.330 nan 8.370 nan 0.000 0.453 237 Y N 0.723 121.051 120.300 0.046 0.000 2.163 237 Y HA -0.085 4.467 4.550 0.004 0.000 0.288 237 Y C 2.272 178.178 175.900 0.012 0.000 1.136 237 Y CA 1.469 59.583 58.100 0.024 0.000 1.147 237 Y CB -0.279 38.178 38.460 -0.005 0.000 0.987 237 Y HN -0.031 nan 8.280 nan 0.000 0.509 238 L N -1.037 120.094 121.223 -0.153 0.000 2.141 238 L HA -0.213 4.129 4.340 0.003 0.000 0.209 238 L C 2.079 178.777 176.870 -0.286 0.000 1.094 238 L CA 1.244 55.901 54.840 -0.305 0.000 0.763 238 L CB -0.629 41.301 42.059 -0.215 0.000 0.908 238 L HN 0.309 nan 8.230 nan 0.000 0.437 239 Y N -0.450 119.786 120.300 -0.107 0.000 2.242 239 Y HA -0.230 4.322 4.550 0.003 0.000 0.291 239 Y C 2.647 178.484 175.900 -0.104 0.000 1.137 239 Y CA 0.764 58.817 58.100 -0.080 0.000 1.181 239 Y CB -0.190 38.249 38.460 -0.035 0.000 0.989 239 Y HN 0.160 nan 8.280 nan 0.000 0.527 240 A N 0.328 123.167 122.820 0.031 0.000 1.908 240 A HA -0.206 4.116 4.320 0.003 0.000 0.218 240 A C 2.153 179.668 177.584 -0.114 0.000 1.181 240 A CA 1.633 53.646 52.037 -0.039 0.000 0.627 240 A CB -0.353 18.624 19.000 -0.039 0.000 0.818 240 A HN 0.186 nan 8.150 nan 0.000 0.445 241 K N -0.214 120.024 120.400 -0.268 0.000 2.057 241 K HA -0.064 4.257 4.320 0.003 0.000 0.207 241 K C 1.954 178.481 176.600 -0.121 0.000 1.049 241 K CA 0.923 57.065 56.287 -0.242 0.000 0.931 241 K CB -0.918 31.359 32.500 -0.372 0.000 0.714 241 K HN 0.486 nan 8.250 nan 0.000 0.440 242 L N 2.018 123.186 121.223 -0.092 0.000 2.017 242 L HA -0.192 4.150 4.340 0.003 0.000 0.208 242 L C 1.235 178.106 176.870 0.002 0.000 1.073 242 L CA 2.120 56.941 54.840 -0.032 0.000 0.745 242 L CB -0.851 41.215 42.059 0.012 0.000 0.894 242 L HN 0.105 nan 8.230 nan 0.000 0.432 243 D N -0.561 119.853 120.400 0.023 0.000 2.144 243 D HA -0.214 4.428 4.640 0.003 0.000 0.200 243 D C 2.123 178.422 176.300 -0.003 0.000 0.978 243 D CA 1.127 55.137 54.000 0.017 0.000 0.833 243 D CB -0.014 40.800 40.800 0.025 0.000 0.961 243 D HN 0.538 nan 8.370 nan 0.000 0.470 244 Q N 0.552 120.342 119.800 -0.016 0.000 2.124 244 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 244 Q C 2.078 178.065 176.000 -0.021 0.000 0.977 244 Q CA 1.508 57.300 55.803 -0.018 0.000 0.850 244 Q CB -0.056 28.667 28.738 -0.025 0.000 0.901 244 Q HN 0.059 nan 8.270 nan 0.000 0.429 245 S N -0.136 115.546 115.700 -0.030 0.000 2.368 245 S HA -0.130 4.342 4.470 0.003 0.000 0.225 245 S C 1.882 176.469 174.600 -0.021 0.000 1.030 245 S CA 1.214 59.395 58.200 -0.032 0.000 0.999 245 S CB -0.095 63.081 63.200 -0.040 0.000 0.844 245 S HN 0.443 nan 8.310 nan 0.000 0.459 246 R N 0.034 120.526 120.500 -0.013 0.000 2.115 246 R HA -0.000 4.342 4.340 0.003 0.000 0.230 246 R C 2.275 178.570 176.300 -0.007 0.000 1.111 246 R CA 1.283 57.379 56.100 -0.007 0.000 0.976 246 R CB -0.458 29.843 30.300 0.001 0.000 0.870 246 R HN 0.378 nan 8.270 nan 0.000 0.445 247 L N 0.819 122.038 121.223 -0.007 0.000 1.988 247 L HA -0.115 4.227 4.340 0.003 0.000 0.207 247 L C 1.823 178.688 176.870 -0.008 0.000 1.071 247 L CA 1.759 56.596 54.840 -0.006 0.000 0.744 247 L CB -0.236 41.821 42.059 -0.004 0.000 0.893 247 L HN 0.101 nan 8.230 nan 0.000 0.433 248 L N -0.613 120.604 121.223 -0.011 0.000 2.395 248 L HA 0.004 4.346 4.340 0.003 0.000 0.218 248 L C 0.225 177.086 176.870 -0.015 0.000 1.130 248 L CA 0.159 54.991 54.840 -0.013 0.000 0.826 248 L CB -0.677 41.372 42.059 -0.015 0.000 0.941 248 L HN 0.376 nan 8.230 nan 0.000 0.451 249 D N 0.823 121.213 120.400 -0.016 0.000 2.316 249 D HA 0.508 5.150 4.640 0.003 0.000 0.245 249 D C -0.004 176.289 176.300 -0.011 0.000 1.171 249 D CA 0.570 54.560 54.000 -0.016 0.000 0.856 249 D CB 0.900 41.688 40.800 -0.019 0.000 1.090 249 D HN 0.250 nan 8.370 nan 0.000 0.476 250 T N 0.000 114.548 114.554 -0.010 0.000 3.816 250 T HA 0.000 4.352 4.350 0.003 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658