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 2vck_1_A DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGXDLXKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDXGK YRFFEXGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE XIDNNKPVGE DTTVYSDFDT YXTELDPVRG YXKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.625 176.600 0.042 0.000 0.988 21 K CA 0.000 56.305 56.287 0.031 0.000 0.838 21 K CB 0.000 32.505 32.500 0.009 0.000 1.064 22 T N 3.858 118.445 114.554 0.056 0.000 2.893 22 T HA 0.397 4.550 4.350 -0.329 0.000 0.293 22 T C 1.152 175.807 174.700 -0.076 0.000 1.027 22 T CA -0.814 61.323 62.100 0.061 0.000 0.988 22 T CB 0.661 69.695 68.868 0.278 0.000 1.043 22 T HN 0.580 nan 8.240 nan 0.000 0.461 23 I N 0.460 120.861 120.570 -0.282 0.000 2.756 23 I HA 0.162 4.134 4.170 -0.329 0.000 0.262 23 I C 1.131 176.961 176.117 -0.477 0.000 1.225 23 I CA 0.626 61.649 61.300 -0.461 0.000 1.472 23 I CB -0.223 37.356 38.000 -0.701 0.000 1.094 23 I HN 0.606 nan 8.210 nan 0.000 0.454 24 W N 0.880 122.145 121.300 -0.058 0.000 3.290 24 W HA 0.172 4.672 4.660 -0.265 0.000 0.287 24 W C 2.319 178.772 176.519 -0.111 0.000 1.288 24 W CA -0.527 56.731 57.345 -0.145 0.000 1.725 24 W CB -0.060 29.198 29.460 -0.336 0.000 1.103 24 W HN 0.148 nan 8.180 nan 0.000 0.670 25 Q N 1.434 121.289 119.800 0.091 0.000 2.152 25 Q HA -0.220 3.923 4.340 -0.329 0.000 0.206 25 Q C 1.736 177.774 176.000 0.064 0.000 0.985 25 Q CA 1.851 57.688 55.803 0.056 0.000 0.863 25 Q CB -0.407 28.356 28.738 0.041 0.000 0.904 25 Q HN 0.192 nan 8.270 nan 0.000 0.422 26 N N -1.191 117.558 118.700 0.081 0.000 2.270 26 N HA -0.119 4.424 4.740 -0.329 0.000 0.181 26 N C 1.480 176.981 175.510 -0.015 0.000 1.016 26 N CA 1.068 54.130 53.050 0.021 0.000 0.870 26 N CB -0.302 38.168 38.487 -0.028 0.000 0.979 26 N HN 0.408 nan 8.380 nan 0.000 0.431 27 Y N 1.630 121.881 120.300 -0.081 0.000 2.145 27 Y HA -0.025 4.325 4.550 -0.333 0.000 0.286 27 Y C 2.400 178.228 175.900 -0.121 0.000 1.145 27 Y CA 0.767 58.726 58.100 -0.235 0.000 1.148 27 Y CB -0.315 37.821 38.460 -0.541 0.000 0.981 27 Y HN -0.037 nan 8.280 nan 0.000 0.507 28 I N -0.092 120.460 120.570 -0.031 0.000 2.163 28 I HA -0.329 3.644 4.170 -0.329 0.000 0.243 28 I C 1.832 178.009 176.117 0.100 0.000 1.085 28 I CA 1.509 62.760 61.300 -0.082 0.000 1.347 28 I CB -0.459 37.426 38.000 -0.193 0.000 1.044 28 I HN 0.216 nan 8.210 nan 0.000 0.408 29 D N 1.210 121.674 120.400 0.107 0.000 2.104 29 D HA -0.180 4.263 4.640 -0.329 0.000 0.194 29 D C 2.255 178.613 176.300 0.097 0.000 0.994 29 D CA 1.720 55.795 54.000 0.125 0.000 0.830 29 D CB -0.272 40.572 40.800 0.073 0.000 0.959 29 D HN 0.374 nan 8.370 nan 0.000 0.452 30 A N 0.588 123.451 122.820 0.072 0.000 1.902 30 A HA -0.140 3.982 4.320 -0.329 0.000 0.217 30 A C 2.142 179.733 177.584 0.011 0.000 1.181 30 A CA 1.103 53.169 52.037 0.048 0.000 0.623 30 A CB -0.734 18.323 19.000 0.095 0.000 0.818 30 A HN 0.250 nan 8.150 nan 0.000 0.443 31 L N -1.268 119.976 121.223 0.035 0.000 1.989 31 L HA -0.105 4.037 4.340 -0.329 0.000 0.211 31 L C 2.071 178.824 176.870 -0.194 0.000 1.071 31 L CA 2.152 56.916 54.840 -0.125 0.000 0.749 31 L CB -0.835 41.046 42.059 -0.298 0.000 0.890 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 F N -0.085 119.953 119.950 0.147 0.000 2.456 32 F HA 0.009 4.348 4.527 -0.315 0.000 0.298 32 F C 2.391 178.229 175.800 0.062 0.000 1.104 32 F CA 0.748 58.819 58.000 0.119 0.000 1.435 32 F CB -0.669 38.390 39.000 0.099 0.000 1.078 32 F HN 0.207 nan 8.300 nan 0.000 0.546 33 E N -0.267 120.017 120.200 0.140 0.000 2.106 33 E HA -0.139 4.014 4.350 -0.329 0.000 0.192 33 E C 2.029 178.598 176.600 -0.052 0.000 0.984 33 E CA 1.705 58.132 56.400 0.045 0.000 0.806 33 E CB -0.217 29.491 29.700 0.014 0.000 0.750 33 E HN 0.287 nan 8.360 nan 0.000 0.458 34 T N 0.217 114.679 114.554 -0.153 0.000 2.812 34 T HA -0.060 4.093 4.350 -0.329 0.000 0.264 34 T C 0.322 174.663 174.700 -0.597 0.000 1.042 34 T CA 0.882 62.716 62.100 -0.442 0.000 1.140 34 T CB -0.022 68.468 68.868 -0.629 0.000 0.870 34 T HN -0.005 nan 8.240 nan 0.000 0.445 35 F N 1.642 121.623 119.950 0.052 0.000 2.449 35 F HA 0.345 4.678 4.527 -0.322 0.000 0.329 35 F C -1.877 174.020 175.800 0.162 0.000 1.245 35 F CA -2.799 55.259 58.000 0.097 0.000 1.193 35 F CB 1.381 40.390 39.000 0.015 0.000 1.425 35 F HN -0.020 nan 8.300 nan 0.000 0.544 36 P HA -0.183 nan 4.420 nan 0.000 0.230 36 P C 1.286 178.697 177.300 0.184 0.000 1.158 36 P CA 0.959 64.182 63.100 0.204 0.000 0.769 36 P CB 0.211 31.983 31.700 0.120 0.000 0.807 37 Q N 0.125 120.055 119.800 0.216 0.000 2.437 37 Q HA -0.064 4.079 4.340 -0.329 0.000 0.210 37 Q C 0.688 176.782 176.000 0.156 0.000 0.972 37 Q CA 0.649 56.559 55.803 0.178 0.000 0.903 37 Q CB -0.872 27.992 28.738 0.210 0.000 0.967 37 Q HN 0.340 nan 8.270 nan 0.000 0.486 38 L N 2.823 124.157 121.223 0.186 0.000 2.401 38 L HA 0.246 4.388 4.340 -0.329 0.000 0.283 38 L C -0.013 176.880 176.870 0.038 0.000 1.151 38 L CA 0.047 54.968 54.840 0.135 0.000 0.942 38 L CB 0.203 42.399 42.059 0.227 0.000 1.283 38 L HN 0.099 nan 8.230 nan 0.000 0.442 39 E N 2.413 122.624 120.200 0.019 0.000 2.212 39 E HA 0.461 4.614 4.350 -0.329 0.000 0.270 39 E C -0.346 176.241 176.600 -0.021 0.000 0.956 39 E CA -0.962 55.420 56.400 -0.030 0.000 0.825 39 E CB 2.538 32.234 29.700 -0.006 0.000 1.167 39 E HN 0.378 nan 8.360 nan 0.000 0.400 40 I N 2.362 122.908 120.570 -0.041 0.000 2.598 40 I HA -0.112 3.861 4.170 -0.329 0.000 0.284 40 I C 1.232 177.356 176.117 0.011 0.000 1.140 40 I CA 0.579 61.871 61.300 -0.013 0.000 1.420 40 I CB 0.533 38.520 38.000 -0.021 0.000 1.387 40 I HN 0.598 nan 8.210 nan 0.000 0.553 41 S N 3.837 119.555 115.700 0.031 0.000 2.514 41 S HA 0.152 4.424 4.470 -0.329 0.000 0.223 41 S C 0.357 174.985 174.600 0.047 0.000 1.046 41 S CA -0.319 57.904 58.200 0.037 0.000 0.914 41 S CB 0.446 63.672 63.200 0.045 0.000 0.807 41 S HN 0.747 nan 8.310 nan 0.000 0.497 42 E N 0.530 120.769 120.200 0.064 0.000 2.304 42 E HA 0.463 4.615 4.350 -0.329 0.000 0.277 42 E C -1.948 174.705 176.600 0.089 0.000 0.898 42 E CA -0.719 55.729 56.400 0.080 0.000 0.764 42 E CB 2.373 32.146 29.700 0.123 0.000 1.216 42 E HN 0.057 nan 8.360 nan 0.000 0.419 43 V N 5.663 125.606 119.914 0.049 0.000 2.353 43 V HA 0.082 4.004 4.120 -0.329 0.000 0.264 43 V C 0.431 176.533 176.094 0.012 0.000 1.049 43 V CA -0.282 62.031 62.300 0.021 0.000 0.896 43 V CB 0.439 32.248 31.823 -0.024 0.000 1.025 43 V HN 0.851 nan 8.190 nan 0.000 0.475 44 W N 4.985 126.188 121.300 -0.161 0.000 2.418 44 W HA 0.338 4.811 4.660 -0.312 0.000 0.292 44 W C 0.798 177.126 176.519 -0.318 0.000 1.213 44 W CA 0.936 58.165 57.345 -0.192 0.000 1.283 44 W CB 0.373 29.726 29.460 -0.178 0.000 1.119 44 W HN 0.578 nan 8.180 nan 0.000 0.542 45 A N 0.601 123.202 122.820 -0.365 0.000 2.566 45 A HA 0.567 4.689 4.320 -0.329 0.000 0.297 45 A C -1.390 175.875 177.584 -0.531 0.000 1.059 45 A CA -0.848 50.768 52.037 -0.701 0.000 0.691 45 A CB 1.205 19.320 19.000 -1.475 0.000 1.282 45 A HN 0.015 nan 8.150 nan 0.000 0.401 46 K N 1.990 122.171 120.400 -0.366 0.000 2.559 46 K HA 0.391 4.513 4.320 -0.329 0.000 0.249 46 K C -1.803 174.818 176.600 0.036 0.000 0.958 46 K CA -0.293 55.886 56.287 -0.179 0.000 0.901 46 K CB 1.359 33.818 32.500 -0.068 0.000 1.124 46 K HN 0.636 nan 8.250 nan 0.000 0.437 47 W N 1.594 122.835 121.300 -0.097 0.000 2.666 47 W HA 0.346 4.814 4.660 -0.320 0.000 0.334 47 W C -0.109 176.483 176.519 0.121 0.000 1.051 47 W CA -0.917 56.406 57.345 -0.036 0.000 1.224 47 W CB 1.239 30.597 29.460 -0.170 0.000 1.405 47 W HN 0.406 nan 8.180 nan 0.000 0.513 48 D N 0.269 120.886 120.400 0.361 0.000 2.181 48 D HA 0.689 5.132 4.640 -0.329 0.000 0.248 48 D C 0.472 176.919 176.300 0.245 0.000 1.020 48 D CA 0.051 54.205 54.000 0.256 0.000 0.891 48 D CB 2.182 43.050 40.800 0.112 0.000 1.187 48 D HN 0.469 nan 8.370 nan 0.000 0.443 49 G N -1.032 107.793 108.800 0.041 0.000 2.578 49 G HA2 0.599 4.361 3.960 -0.329 0.000 0.302 49 G HA3 0.599 4.361 3.960 -0.329 0.000 0.302 49 G C 0.134 174.824 174.900 -0.351 0.000 1.243 49 G CA 0.387 45.296 45.100 -0.319 0.000 0.843 49 G HN 0.796 nan 8.290 nan 0.000 0.486 50 G N -0.130 108.378 108.800 -0.487 0.000 2.528 50 G HA2 -0.192 3.570 3.960 -0.329 0.000 0.262 50 G HA3 -0.192 3.570 3.960 -0.329 0.000 0.262 50 G C 0.037 174.819 174.900 -0.196 0.000 1.200 50 G CA 0.249 45.153 45.100 -0.328 0.000 0.951 50 G HN 1.169 nan 8.290 nan 0.000 0.566 51 N N -0.199 118.421 118.700 -0.133 0.000 2.424 51 N HA 0.446 4.988 4.740 -0.329 0.000 0.257 51 N C 0.640 176.107 175.510 -0.071 0.000 1.250 51 N CA 0.012 53.008 53.050 -0.090 0.000 0.946 51 N CB 1.391 39.839 38.487 -0.064 0.000 1.175 51 N HN 0.520 nan 8.380 nan 0.000 0.477 58 D N -0.200 120.179 120.400 -0.036 0.000 2.355 58 D HA 0.346 4.789 4.640 -0.329 0.000 0.218 58 D C 1.023 177.318 176.300 -0.007 0.000 1.004 58 D CA 0.736 54.725 54.000 -0.019 0.000 0.880 58 D CB 0.495 41.282 40.800 -0.021 0.000 0.911 58 D HN 0.703 nan 8.370 nan 0.000 0.528 59 A N 0.092 122.894 122.820 -0.030 0.000 2.330 59 A HA 0.647 4.770 4.320 -0.329 0.000 0.327 59 A C -0.311 177.368 177.584 0.157 0.000 1.155 59 A CA -0.743 51.307 52.037 0.022 0.000 0.803 59 A CB 1.375 20.283 19.000 -0.153 0.000 1.208 59 A HN -0.038 nan 8.150 nan 0.000 0.477 60 K N 1.626 122.166 120.400 0.233 0.000 2.443 60 K HA 0.509 4.631 4.320 -0.329 0.000 0.252 60 K C -1.710 175.019 176.600 0.214 0.000 0.933 60 K CA -0.314 56.106 56.287 0.222 0.000 0.792 60 K CB 2.316 34.869 32.500 0.089 0.000 1.185 60 K HN 0.692 nan 8.250 nan 0.000 0.425 61 L N 1.094 122.392 121.223 0.125 0.000 2.341 61 L HA 0.542 4.685 4.340 -0.329 0.000 0.278 61 L C -0.982 175.771 176.870 -0.196 0.000 1.005 61 L CA -0.141 54.619 54.840 -0.132 0.000 0.818 61 L CB 1.983 43.725 42.059 -0.527 0.000 1.259 61 L HN 0.489 nan 8.230 nan 0.000 0.418 62 T N 4.222 118.681 114.554 -0.158 0.000 2.812 62 T HA 0.737 4.889 4.350 -0.329 0.000 0.282 62 T C -0.689 173.895 174.700 -0.193 0.000 0.990 62 T CA -0.420 61.589 62.100 -0.152 0.000 0.960 62 T CB 1.552 70.409 68.868 -0.019 0.000 0.948 62 T HN 0.694 nan 8.240 nan 0.000 0.438 63 A N 4.213 126.828 122.820 -0.343 0.000 2.340 63 A HA 0.727 4.849 4.320 -0.329 0.000 0.297 63 A C -0.439 176.974 177.584 -0.284 0.000 1.195 63 A CA -0.871 50.821 52.037 -0.575 0.000 0.769 63 A CB 0.542 18.746 19.000 -1.327 0.000 1.163 63 A HN 0.677 nan 8.150 nan 0.000 0.472 64 N N 1.469 120.188 118.700 0.033 0.000 2.361 64 N HA 0.570 5.113 4.740 -0.329 0.000 0.302 64 N C -1.007 174.680 175.510 0.296 0.000 1.074 64 N CA -0.272 52.865 53.050 0.144 0.000 0.850 64 N CB 1.874 40.419 38.487 0.096 0.000 1.228 64 N HN 0.575 nan 8.380 nan 0.000 0.491 65 I N 1.823 122.527 120.570 0.223 0.000 2.354 65 I HA 0.362 4.335 4.170 -0.329 0.000 0.292 65 I C 0.303 176.465 176.117 0.075 0.000 0.989 65 I CA -0.500 60.878 61.300 0.130 0.000 1.188 65 I CB 1.091 39.154 38.000 0.105 0.000 1.342 65 I HN 0.180 nan 8.210 nan 0.000 0.457 66 R N 3.595 124.126 120.500 0.053 0.000 2.778 66 R HA 0.762 4.904 4.340 -0.329 0.000 0.277 66 R C -0.623 175.708 176.300 0.052 0.000 0.977 66 R CA -0.755 55.372 56.100 0.045 0.000 0.950 66 R CB 2.334 32.666 30.300 0.052 0.000 1.165 66 R HN 0.702 nan 8.270 nan 0.000 0.474 67 T N -1.845 112.747 114.554 0.062 0.000 2.865 67 T HA 0.900 5.053 4.350 -0.329 0.000 0.294 67 T C -0.080 174.684 174.700 0.107 0.000 1.119 67 T CA -0.691 61.465 62.100 0.092 0.000 1.007 67 T CB 2.449 71.364 68.868 0.079 0.000 1.225 67 T HN 0.808 nan 8.240 nan 0.000 0.515 68 G N -0.260 108.629 108.800 0.148 0.000 2.316 68 G HA2 0.389 4.151 3.960 -0.329 0.000 0.296 68 G HA3 0.389 4.151 3.960 -0.329 0.000 0.296 68 G C -1.453 173.555 174.900 0.180 0.000 1.399 68 G CA -0.888 44.306 45.100 0.157 0.000 0.833 68 G HN 1.004 nan 8.290 nan 0.000 0.565 69 E N 0.197 120.465 120.200 0.113 0.000 2.558 69 E HA 0.184 4.337 4.350 -0.329 0.000 0.255 69 E C 0.546 177.143 176.600 -0.004 0.000 0.968 69 E CA 0.506 56.868 56.400 -0.063 0.000 0.939 69 E CB -0.044 29.596 29.700 -0.101 0.000 0.921 69 E HN 0.687 nan 8.360 nan 0.000 0.477 70 H N 1.292 120.351 119.070 -0.018 0.000 3.642 70 H HA -0.199 4.158 4.556 -0.332 0.000 0.185 70 H C -0.989 173.998 175.328 -0.569 0.000 0.992 70 H CA 1.286 57.173 56.048 -0.268 0.000 1.216 70 H CB -2.011 27.546 29.762 -0.342 0.000 1.055 70 H HN 0.377 nan 8.280 nan 0.000 0.351 71 F N 0.058 120.051 119.950 0.072 0.000 2.495 71 F HA 0.304 4.637 4.527 -0.322 0.000 0.327 71 F C 1.588 177.428 175.800 0.066 0.000 1.103 71 F CA -0.678 57.357 58.000 0.059 0.000 0.949 71 F CB 1.244 40.262 39.000 0.030 0.000 1.142 71 F HN -0.163 nan 8.300 nan 0.000 0.457 72 L N 1.791 123.162 121.223 0.248 0.000 2.027 72 L HA -0.040 4.102 4.340 -0.329 0.000 0.206 72 L C 0.378 177.366 176.870 0.196 0.000 1.074 72 L CA 1.371 56.327 54.840 0.194 0.000 0.745 72 L CB -0.103 42.075 42.059 0.198 0.000 0.898 72 L HN 0.667 nan 8.230 nan 0.000 0.433 73 K N -1.908 118.630 120.400 0.231 0.000 2.625 73 K HA 0.619 4.742 4.320 -0.329 0.000 0.284 73 K C -1.585 175.092 176.600 0.128 0.000 0.984 73 K CA -0.771 55.590 56.287 0.125 0.000 0.865 73 K CB 1.560 34.050 32.500 -0.017 0.000 1.468 73 K HN -0.190 nan 8.250 nan 0.000 0.407 74 A N 1.806 124.643 122.820 0.029 0.000 2.304 74 A HA 0.677 4.800 4.320 -0.329 0.000 0.314 74 A C -0.994 176.565 177.584 -0.041 0.000 1.187 74 A CA -0.924 51.104 52.037 -0.015 0.000 0.810 74 A CB 0.691 19.657 19.000 -0.057 0.000 1.183 74 A HN 0.762 nan 8.150 nan 0.000 0.487 75 R N 1.726 122.148 120.500 -0.129 0.000 2.343 75 R HA 0.651 4.793 4.340 -0.329 0.000 0.320 75 R C -0.669 175.525 176.300 -0.176 0.000 0.956 75 R CA -0.377 55.547 56.100 -0.293 0.000 0.836 75 R CB 1.272 31.082 30.300 -0.817 0.000 1.151 75 R HN 0.602 nan 8.270 nan 0.000 0.450 76 E N 2.988 123.242 120.200 0.090 0.000 2.185 76 E HA 0.551 4.703 4.350 -0.329 0.000 0.261 76 E C -1.381 175.298 176.600 0.133 0.000 0.879 76 E CA -0.981 55.423 56.400 0.007 0.000 0.756 76 E CB 1.600 31.367 29.700 0.111 0.000 1.152 76 E HN 0.826 nan 8.360 nan 0.000 0.416 77 A N 4.759 127.572 122.820 -0.011 0.000 2.318 77 A HA 0.431 4.553 4.320 -0.329 0.000 0.324 77 A C -1.435 176.159 177.584 0.017 0.000 1.170 77 A CA -0.543 51.546 52.037 0.087 0.000 0.810 77 A CB 0.807 20.006 19.000 0.332 0.000 1.198 77 A HN 0.825 nan 8.150 nan 0.000 0.484 78 H N 2.325 121.393 119.070 -0.003 0.000 2.924 78 H HA 0.569 4.935 4.556 -0.317 0.000 0.333 78 H C -1.554 173.818 175.328 0.073 0.000 0.979 78 H CA -0.637 55.472 56.048 0.102 0.000 1.326 78 H CB 0.870 30.774 29.762 0.236 0.000 1.600 78 H HN 0.587 nan 8.280 nan 0.000 0.520 79 I N 6.188 126.884 120.570 0.211 0.000 2.406 79 I HA 0.306 4.278 4.170 -0.329 0.000 0.290 79 I C -0.699 175.490 176.117 0.121 0.000 0.999 79 I CA -0.896 60.488 61.300 0.140 0.000 1.124 79 I CB 1.802 39.922 38.000 0.200 0.000 1.289 79 I HN 0.228 nan 8.210 nan 0.000 0.441 80 V N 4.984 124.942 119.914 0.072 0.000 2.656 80 V HA 0.547 4.470 4.120 -0.329 0.000 0.307 80 V C -0.789 175.373 176.094 0.113 0.000 1.051 80 V CA -0.472 61.862 62.300 0.058 0.000 0.893 80 V CB 2.185 33.967 31.823 -0.068 0.000 0.999 80 V HN 0.874 nan 8.190 nan 0.000 0.426 81 D N 4.127 124.601 120.400 0.124 0.000 2.744 81 D HA 0.502 4.944 4.640 -0.329 0.000 0.304 81 D C -2.466 173.879 176.300 0.075 0.000 1.179 81 D CA -1.728 52.330 54.000 0.096 0.000 1.024 81 D CB 1.462 42.328 40.800 0.111 0.000 1.453 81 D HN 0.188 nan 8.370 nan 0.000 0.529 82 P HA -0.015 nan 4.420 nan 0.000 0.217 82 P C 0.334 177.668 177.300 0.058 0.000 1.148 82 P CA 1.540 64.666 63.100 0.043 0.000 0.828 82 P CB 0.066 31.784 31.700 0.030 0.000 0.783 83 N N -1.930 116.822 118.700 0.087 0.000 2.368 83 N HA 0.040 4.582 4.740 -0.329 0.000 0.178 83 N C 0.111 175.699 175.510 0.130 0.000 1.076 83 N CA 0.060 53.173 53.050 0.105 0.000 0.889 83 N CB 0.307 38.869 38.487 0.126 0.000 1.040 83 N HN 0.117 nan 8.380 nan 0.000 0.463 84 S N -0.725 115.066 115.700 0.151 0.000 2.599 84 S HA 0.517 4.790 4.470 -0.329 0.000 0.287 84 S C -1.790 172.890 174.600 0.134 0.000 1.105 84 S CA -0.890 57.403 58.200 0.156 0.000 0.899 84 S CB 2.900 66.248 63.200 0.247 0.000 1.100 84 S HN -0.044 nan 8.310 nan 0.000 0.482 85 D N 0.710 121.188 120.400 0.131 0.000 2.452 85 D HA 0.385 4.828 4.640 -0.329 0.000 0.226 85 D C -1.497 175.015 176.300 0.353 0.000 1.366 85 D CA -0.182 53.967 54.000 0.248 0.000 0.986 85 D CB 0.857 41.794 40.800 0.229 0.000 1.420 85 D HN 0.670 nan 8.370 nan 0.000 0.583 86 I N 3.507 124.235 120.570 0.263 0.000 2.406 86 I HA 0.308 4.280 4.170 -0.329 0.000 0.290 86 I C -1.123 175.097 176.117 0.172 0.000 0.999 86 I CA -1.072 60.273 61.300 0.076 0.000 1.124 86 I CB 1.879 39.817 38.000 -0.104 0.000 1.289 86 I HN 0.289 nan 8.210 nan 0.000 0.441 87 Y N 7.206 127.340 120.300 -0.276 0.000 2.338 87 Y HA 0.420 4.790 4.550 -0.300 0.000 0.328 87 Y C -0.659 175.044 175.900 -0.327 0.000 0.965 87 Y CA -0.645 57.248 58.100 -0.345 0.000 1.208 87 Y CB 0.949 39.032 38.460 -0.628 0.000 1.132 87 Y HN 0.496 nan 8.280 nan 0.000 0.469 88 N N 4.622 123.011 118.700 -0.519 0.000 2.483 88 N HA 0.391 4.933 4.740 -0.329 0.000 0.267 88 N C -1.716 173.503 175.510 -0.486 0.000 0.998 88 N CA -0.043 52.776 53.050 -0.385 0.000 0.918 88 N CB 1.513 39.897 38.487 -0.171 0.000 1.215 88 N HN 0.659 nan 8.380 nan 0.000 0.500 89 T N 4.102 118.384 114.554 -0.454 0.000 2.921 89 T HA 0.535 4.687 4.350 -0.329 0.000 0.297 89 T C -0.202 174.324 174.700 -0.289 0.000 1.013 89 T CA -0.396 61.476 62.100 -0.380 0.000 0.990 89 T CB 1.067 69.705 68.868 -0.384 0.000 1.023 89 T HN 0.325 nan 8.240 nan 0.000 0.447 90 I N 3.138 123.557 120.570 -0.252 0.000 2.498 90 I HA 0.386 4.359 4.170 -0.329 0.000 0.290 90 I C -1.130 174.859 176.117 -0.214 0.000 1.032 90 I CA -1.087 60.039 61.300 -0.289 0.000 1.073 90 I CB 1.960 39.752 38.000 -0.348 0.000 1.251 90 I HN 0.290 nan 8.210 nan 0.000 0.426 91 L N 7.012 128.102 121.223 -0.222 0.000 2.261 91 L HA 0.274 4.416 4.340 -0.329 0.000 0.289 91 L C -0.775 176.064 176.870 -0.052 0.000 1.059 91 L CA -0.039 54.746 54.840 -0.092 0.000 0.816 91 L CB -0.233 41.777 42.059 -0.082 0.000 1.191 91 L HN 0.318 nan 8.230 nan 0.000 0.431 92 Y N 5.790 126.098 120.300 0.014 0.000 2.454 92 Y HA 0.317 4.688 4.550 -0.298 0.000 0.345 92 Y C -1.753 174.234 175.900 0.145 0.000 0.970 92 Y CA -2.211 55.819 58.100 -0.115 0.000 1.204 92 Y CB 0.487 38.778 38.460 -0.281 0.000 1.122 92 Y HN 0.478 nan 8.280 nan 0.000 0.514 93 P HA 0.045 nan 4.420 nan 0.000 0.274 93 P C -0.621 176.738 177.300 0.099 0.000 1.237 93 P CA -0.539 62.566 63.100 0.008 0.000 0.793 93 P CB 1.150 32.772 31.700 -0.130 0.000 0.977 94 K N 0.359 120.740 120.400 -0.033 0.000 2.518 94 K HA 0.086 4.209 4.320 -0.329 0.000 0.276 94 K C 1.023 177.635 176.600 0.020 0.000 0.974 94 K CA 0.507 56.809 56.287 0.025 0.000 0.986 94 K CB -0.076 32.419 32.500 -0.008 0.000 0.901 94 K HN 0.560 nan 8.250 nan 0.000 0.497 95 T N -1.791 112.771 114.554 0.014 0.000 2.788 95 T HA 0.459 4.611 4.350 -0.329 0.000 0.280 95 T C 1.107 175.763 174.700 -0.073 0.000 0.984 95 T CA -0.015 62.048 62.100 -0.063 0.000 0.972 95 T CB 1.394 70.185 68.868 -0.127 0.000 1.039 95 T HN 0.797 nan 8.240 nan 0.000 0.530 96 G N -0.531 108.213 108.800 -0.095 0.000 2.231 96 G HA2 0.077 3.840 3.960 -0.329 0.000 0.206 96 G HA3 0.077 3.840 3.960 -0.329 0.000 0.206 96 G C 0.483 175.338 174.900 -0.075 0.000 0.996 96 G CA 0.021 45.075 45.100 -0.077 0.000 0.645 96 G HN 1.589 nan 8.290 nan 0.000 0.498 97 A N -0.007 122.762 122.820 -0.085 0.000 2.624 97 A HA 0.593 4.716 4.320 -0.329 0.000 0.287 97 A C 0.728 178.274 177.584 -0.062 0.000 1.087 97 A CA 1.513 53.504 52.037 -0.075 0.000 0.964 97 A CB 0.179 19.123 19.000 -0.093 0.000 1.231 97 A HN 1.176 nan 8.150 nan 0.000 0.551 98 D N -0.459 119.893 120.400 -0.080 0.000 2.751 98 D HA -0.153 4.290 4.640 -0.329 0.000 0.233 98 D C -0.261 175.997 176.300 -0.070 0.000 1.149 98 D CA 0.795 54.757 54.000 -0.063 0.000 0.682 98 D CB -1.600 39.209 40.800 0.014 0.000 1.068 98 D HN 0.527 nan 8.370 nan 0.000 0.429 99 L N 0.101 121.239 121.223 -0.142 0.000 2.395 99 L HA 0.461 4.603 4.340 -0.329 0.000 0.269 99 L C -1.394 175.287 176.870 -0.314 0.000 1.133 99 L CA -1.627 53.118 54.840 -0.157 0.000 0.812 99 L CB 0.590 42.577 42.059 -0.120 0.000 1.125 99 L HN -0.006 nan 8.230 nan 0.000 0.452 100 P HA 0.102 nan 4.420 nan 0.000 0.276 100 P C -0.699 176.551 177.300 -0.084 0.000 1.244 100 P CA -0.624 62.241 63.100 -0.391 0.000 0.801 100 P CB 0.846 32.249 31.700 -0.493 0.000 1.006 101 C N 1.069 120.207 119.300 -0.270 0.000 2.649 101 C HA 0.286 4.548 4.460 -0.329 0.000 0.377 101 C C 0.592 175.423 174.990 -0.265 0.000 1.321 101 C CA 0.088 58.921 59.018 -0.310 0.000 2.368 101 C CB -1.131 26.156 27.740 -0.755 0.000 2.597 101 C HN 0.493 nan 8.230 nan 0.000 0.678 102 F N 1.259 120.859 119.950 -0.584 0.000 2.402 102 F HA 0.616 5.043 4.527 -0.167 0.000 0.355 102 F C 0.410 175.953 175.800 -0.429 0.000 1.123 102 F CA -0.320 57.264 58.000 -0.693 0.000 1.021 102 F CB 0.475 38.789 39.000 -1.144 0.000 1.160 102 F HN 0.651 nan 8.300 nan 0.000 0.451 109 F N 1.167 121.204 119.950 0.146 0.000 2.582 109 F HA 0.116 4.448 4.527 -0.325 0.000 0.290 109 F C 1.091 176.960 175.800 0.114 0.000 1.115 109 F CA 0.487 58.564 58.000 0.129 0.000 1.445 109 F CB 1.153 40.230 39.000 0.128 0.000 1.126 109 F HN 0.608 nan 8.300 nan 0.000 0.574 110 S N -1.774 114.077 115.700 0.250 0.000 2.672 110 S HA 0.217 4.489 4.470 -0.329 0.000 0.271 110 S C -0.352 174.309 174.600 0.102 0.000 1.171 110 S CA -0.797 57.501 58.200 0.163 0.000 0.817 110 S CB 1.076 64.369 63.200 0.155 0.000 1.150 110 S HN -0.069 nan 8.310 nan 0.000 0.478 111 D N 0.456 120.900 120.400 0.072 0.000 2.309 111 D HA 0.069 4.511 4.640 -0.329 0.000 0.212 111 D C 1.227 177.554 176.300 0.046 0.000 0.968 111 D CA 1.108 55.133 54.000 0.042 0.000 0.882 111 D CB -0.010 40.810 40.800 0.034 0.000 0.918 111 D HN 0.491 nan 8.370 nan 0.000 0.503 112 K N -0.963 119.479 120.400 0.070 0.000 2.367 112 K HA 0.135 4.257 4.320 -0.329 0.000 0.195 112 K C 0.260 176.919 176.600 0.098 0.000 1.060 112 K CA 0.006 56.337 56.287 0.072 0.000 1.022 112 K CB 0.786 33.327 32.500 0.067 0.000 0.894 112 K HN -0.177 nan 8.250 nan 0.000 0.540 113 K N 1.314 121.791 120.400 0.129 0.000 2.535 113 K HA 0.244 4.366 4.320 -0.329 0.000 0.250 113 K C -1.478 175.244 176.600 0.203 0.000 0.948 113 K CA -0.755 55.641 56.287 0.182 0.000 0.796 113 K CB 1.794 34.427 32.500 0.222 0.000 1.216 113 K HN -0.066 nan 8.250 nan 0.000 0.432 114 V N 2.442 122.481 119.914 0.207 0.000 2.962 114 V HA 0.730 4.652 4.120 -0.329 0.000 0.313 114 V C -0.995 175.236 176.094 0.227 0.000 1.099 114 V CA -0.923 61.499 62.300 0.203 0.000 0.971 114 V CB 1.905 33.843 31.823 0.191 0.000 1.028 114 V HN 0.795 nan 8.190 nan 0.000 0.430 115 I N 3.583 124.238 120.570 0.142 0.000 2.465 115 I HA 0.620 4.592 4.170 -0.329 0.000 0.291 115 I C -1.224 174.820 176.117 -0.122 0.000 1.014 115 I CA -1.035 60.245 61.300 -0.034 0.000 1.093 115 I CB 1.576 39.574 38.000 -0.005 0.000 1.267 115 I HN 0.753 nan 8.210 nan 0.000 0.431 116 I N 7.862 128.308 120.570 -0.206 0.000 2.362 116 I HA 0.412 4.384 4.170 -0.329 0.000 0.289 116 I C -0.901 175.028 176.117 -0.314 0.000 0.994 116 I CA -0.704 60.459 61.300 -0.229 0.000 1.158 116 I CB 1.728 39.705 38.000 -0.040 0.000 1.315 116 I HN 0.249 nan 8.210 nan 0.000 0.451 117 V N 7.364 127.104 119.914 -0.291 0.000 2.588 117 V HA 0.580 4.502 4.120 -0.329 0.000 0.304 117 V C -0.675 175.324 176.094 -0.158 0.000 1.042 117 V CA -0.689 61.425 62.300 -0.309 0.000 0.877 117 V CB 1.559 33.207 31.823 -0.291 0.000 0.996 117 V HN 0.588 nan 8.190 nan 0.000 0.425 118 F N 1.206 121.061 119.950 -0.158 0.000 2.631 118 F HA 0.979 5.286 4.527 -0.366 0.000 0.308 118 F C -1.061 174.624 175.800 -0.191 0.000 1.097 118 F CA -0.813 57.027 58.000 -0.266 0.000 0.952 118 F CB 2.047 40.912 39.000 -0.226 0.000 1.307 118 F HN 0.469 nan 8.300 nan 0.000 0.450 119 D N 0.398 120.720 120.400 -0.129 0.000 2.694 119 D HA 0.383 4.826 4.640 -0.329 0.000 0.260 119 D C -1.898 174.310 176.300 -0.154 0.000 1.250 119 D CA -0.637 53.378 54.000 0.024 0.000 0.763 119 D CB 1.677 42.593 40.800 0.193 0.000 1.311 119 D HN 0.376 nan 8.370 nan 0.000 0.420 120 F N 1.511 121.664 119.950 0.338 0.000 2.444 120 F HA 0.327 4.676 4.527 -0.296 0.000 0.360 120 F C 0.788 176.565 175.800 -0.039 0.000 1.106 120 F CA -0.031 58.063 58.000 0.157 0.000 1.170 120 F CB 0.792 39.969 39.000 0.296 0.000 1.113 120 F HN -0.011 nan 8.300 nan 0.000 0.521 121 Q N 3.173 122.897 119.800 -0.128 0.000 2.425 121 Q HA 0.149 4.292 4.340 -0.329 0.000 0.254 121 Q C -0.506 175.248 176.000 -0.410 0.000 1.032 121 Q CA -0.524 55.072 55.803 -0.345 0.000 0.798 121 Q CB 1.347 29.732 28.738 -0.589 0.000 1.210 121 Q HN 0.535 nan 8.270 nan 0.000 0.491 122 H N 4.802 123.727 119.070 -0.240 0.000 2.610 122 H HA 0.104 4.464 4.556 -0.327 0.000 0.336 122 H C -1.678 173.617 175.328 -0.055 0.000 1.087 122 H CA -1.818 54.132 56.048 -0.164 0.000 1.405 122 H CB 1.489 31.267 29.762 0.026 0.000 1.460 122 H HN 0.422 nan 8.280 nan 0.000 0.538 123 P HA -0.085 nan 4.420 nan 0.000 0.223 123 P C 0.524 178.003 177.300 0.299 0.000 1.151 123 P CA 0.566 63.684 63.100 0.029 0.000 0.787 123 P CB 0.501 32.107 31.700 -0.156 0.000 0.788 124 R N 1.510 122.245 120.500 0.391 0.000 2.489 124 R HA 0.041 4.184 4.340 -0.329 0.000 0.287 124 R C 0.382 176.758 176.300 0.126 0.000 1.053 124 R CA -0.054 56.183 56.100 0.228 0.000 1.036 124 R CB 0.173 30.498 30.300 0.043 0.000 0.966 124 R HN 0.016 nan 8.270 nan 0.000 0.432 125 E N 3.892 124.140 120.200 0.081 0.000 2.384 125 E HA -0.035 4.117 4.350 -0.329 0.000 0.266 125 E C -0.239 176.316 176.600 -0.075 0.000 1.012 125 E CA 0.166 56.505 56.400 -0.103 0.000 0.901 125 E CB 0.687 30.425 29.700 0.063 0.000 0.967 125 E HN 0.482 nan 8.360 nan 0.000 0.435 126 K N 1.856 122.164 120.400 -0.153 0.000 3.278 126 K HA -0.266 3.856 4.320 -0.329 0.000 0.270 126 K C -0.786 175.838 176.600 0.040 0.000 0.955 126 K CA 0.803 57.067 56.287 -0.039 0.000 0.723 126 K CB -1.781 30.725 32.500 0.010 0.000 1.382 126 K HN 0.533 nan 8.250 nan 0.000 0.461 127 Y N 0.132 120.358 120.300 -0.124 0.000 2.329 127 Y HA 0.438 4.788 4.550 -0.334 0.000 0.328 127 Y C -0.851 175.003 175.900 -0.077 0.000 0.992 127 Y CA -1.767 56.264 58.100 -0.115 0.000 1.151 127 Y CB 1.112 39.459 38.460 -0.188 0.000 1.150 127 Y HN 0.176 nan 8.280 nan 0.000 0.450 128 L N 8.129 128.945 121.223 -0.680 0.000 2.315 128 L HA 0.387 4.530 4.340 -0.329 0.000 0.283 128 L C -1.453 174.977 176.870 -0.732 0.000 1.089 128 L CA 0.085 54.626 54.840 -0.498 0.000 0.833 128 L CB -0.362 41.522 42.059 -0.291 0.000 1.170 128 L HN 0.612 nan 8.230 nan 0.000 0.442 129 F N 5.164 124.829 119.950 -0.476 0.000 2.480 129 F HA 0.784 5.119 4.527 -0.321 0.000 0.329 129 F C -0.094 175.643 175.800 -0.105 0.000 1.091 129 F CA 0.106 57.935 58.000 -0.285 0.000 0.972 129 F CB 1.728 40.718 39.000 -0.016 0.000 1.150 129 F HN 0.655 nan 8.300 nan 0.000 0.467 130 S N 3.217 118.320 115.700 -0.996 0.000 2.588 130 S HA 0.793 5.065 4.470 -0.329 0.000 0.269 130 S C -2.073 172.044 174.600 -0.806 0.000 1.157 130 S CA -0.878 56.956 58.200 -0.610 0.000 0.824 130 S CB 1.586 64.611 63.200 -0.291 0.000 1.126 130 S HN 0.583 nan 8.310 nan 0.000 0.464 131 V N 2.024 121.682 119.914 -0.427 0.000 2.398 131 V HA 0.424 4.347 4.120 -0.329 0.000 0.282 131 V C -0.757 175.221 176.094 -0.193 0.000 1.014 131 V CA -0.555 61.534 62.300 -0.351 0.000 0.838 131 V CB 1.056 32.678 31.823 -0.334 0.000 1.018 131 V HN 1.001 nan 8.190 nan 0.000 0.432 132 D N 3.438 123.738 120.400 -0.168 0.000 2.425 132 D HA 0.470 4.913 4.640 -0.329 0.000 0.247 132 D C 1.168 177.427 176.300 -0.068 0.000 1.147 132 D CA 2.032 55.972 54.000 -0.099 0.000 0.879 132 D CB 1.381 42.127 40.800 -0.089 0.000 1.179 132 D HN 0.886 nan 8.370 nan 0.000 0.456 133 G N 2.361 111.142 108.800 -0.032 0.000 2.253 133 G HA2 -0.193 3.570 3.960 -0.329 0.000 0.209 133 G HA3 -0.193 3.570 3.960 -0.329 0.000 0.209 133 G C -0.069 174.841 174.900 0.016 0.000 0.997 133 G CA -0.070 45.025 45.100 -0.009 0.000 0.640 133 G HN 0.487 nan 8.290 nan 0.000 0.496 134 L N 2.167 123.392 121.223 0.004 0.000 2.399 134 L HA 0.665 4.807 4.340 -0.329 0.000 0.265 134 L C -1.752 175.208 176.870 0.151 0.000 1.089 134 L CA -2.051 52.816 54.840 0.045 0.000 0.802 134 L CB 0.548 42.541 42.059 -0.110 0.000 1.180 134 L HN -0.091 nan 8.230 nan 0.000 0.454 135 P HA 0.140 nan 4.420 nan 0.000 0.269 135 P C -1.191 176.271 177.300 0.270 0.000 1.209 135 P CA -0.171 63.108 63.100 0.298 0.000 0.776 135 P CB 0.393 32.363 31.700 0.450 0.000 0.876 136 E N 0.955 121.266 120.200 0.184 0.000 2.207 136 E HA 0.296 4.448 4.350 -0.329 0.000 0.270 136 E C -0.595 176.079 176.600 0.125 0.000 0.927 136 E CA -0.743 55.747 56.400 0.151 0.000 0.799 136 E CB 1.546 31.303 29.700 0.096 0.000 1.172 136 E HN 0.431 nan 8.360 nan 0.000 0.404 140 K N 1.288 121.392 120.400 -0.494 0.000 2.355 140 K HA 0.331 4.453 4.320 -0.329 0.000 0.270 140 K C -0.577 175.545 176.600 -0.797 0.000 1.003 140 K CA 0.221 56.213 56.287 -0.491 0.000 0.957 140 K CB 0.909 33.270 32.500 -0.230 0.000 0.939 140 K HN 0.544 nan 8.250 nan 0.000 0.482 141 Y N -0.023 120.260 120.300 -0.028 0.000 2.602 141 Y HA 0.301 4.662 4.550 -0.314 0.000 0.342 141 Y C 1.683 177.521 175.900 -0.104 0.000 1.029 141 Y CA -1.052 57.028 58.100 -0.033 0.000 1.080 141 Y CB 1.365 39.828 38.460 0.005 0.000 1.284 141 Y HN 0.390 nan 8.280 nan 0.000 0.485 142 R N 0.032 120.498 120.500 -0.057 0.000 2.081 142 R HA -0.103 4.039 4.340 -0.329 0.000 0.235 142 R C 0.737 176.746 176.300 -0.486 0.000 1.131 142 R CA 1.897 57.737 56.100 -0.434 0.000 0.960 142 R CB -0.204 29.550 30.300 -0.909 0.000 0.856 142 R HN 0.557 nan 8.270 nan 0.000 0.436 143 F N -1.243 118.655 119.950 -0.087 0.000 2.602 143 F HA 0.265 4.595 4.527 -0.328 0.000 0.284 143 F C 0.744 176.248 175.800 -0.493 0.000 1.111 143 F CA -0.169 57.615 58.000 -0.359 0.000 1.405 143 F CB 0.103 38.734 39.000 -0.615 0.000 1.121 143 F HN -0.221 nan 8.300 nan 0.000 0.603 144 F N 0.087 120.124 119.950 0.145 0.000 2.525 144 F HA 0.436 4.783 4.527 -0.301 0.000 0.346 144 F C 0.528 176.425 175.800 0.160 0.000 1.072 144 F CA -1.277 56.790 58.000 0.112 0.000 1.033 144 F CB 0.530 39.544 39.000 0.024 0.000 1.324 144 F HN -0.292 nan 8.300 nan 0.000 0.491 148 N N 1.205 119.988 118.700 0.139 0.000 2.707 148 N HA 0.349 4.891 4.740 -0.329 0.000 0.235 148 N C 0.614 175.994 175.510 -0.217 0.000 1.028 148 N CA -0.523 52.465 53.050 -0.105 0.000 0.906 148 N CB -0.208 38.279 38.487 0.001 0.000 1.131 148 N HN 0.285 nan 8.380 nan 0.000 0.509 149 H N 0.373 119.394 119.070 -0.082 0.000 3.415 149 H HA -0.222 4.136 4.556 -0.329 0.000 0.213 149 H C -0.855 174.240 175.328 -0.388 0.000 1.091 149 H CA 1.004 56.927 56.048 -0.209 0.000 1.182 149 H CB -1.792 27.792 29.762 -0.298 0.000 1.160 149 H HN 0.375 nan 8.280 nan 0.000 0.319 150 F N 0.554 120.603 119.950 0.166 0.000 2.551 150 F HA 0.436 4.759 4.527 -0.340 0.000 0.316 150 F C 0.794 176.701 175.800 0.179 0.000 1.089 150 F CA -0.235 57.861 58.000 0.160 0.000 0.915 150 F CB 1.731 40.817 39.000 0.144 0.000 1.186 150 F HN 0.044 nan 8.300 nan 0.000 0.456 151 S N 1.188 117.137 115.700 0.416 0.000 2.707 151 S HA 0.346 4.619 4.470 -0.329 0.000 0.276 151 S C 0.955 175.732 174.600 0.294 0.000 1.179 151 S CA -0.665 57.765 58.200 0.384 0.000 0.992 151 S CB 1.412 64.964 63.200 0.588 0.000 1.030 151 S HN 0.742 nan 8.310 nan 0.000 0.554 152 K N 0.210 120.729 120.400 0.199 0.000 2.360 152 K HA -0.002 4.121 4.320 -0.329 0.000 0.201 152 K C 0.563 177.281 176.600 0.197 0.000 1.046 152 K CA 1.390 57.761 56.287 0.141 0.000 0.945 152 K CB -0.438 32.090 32.500 0.046 0.000 0.750 152 K HN 0.723 nan 8.250 nan 0.000 0.464 153 N N 0.217 119.095 118.700 0.296 0.000 2.238 153 N HA 0.124 4.667 4.740 -0.329 0.000 0.222 153 N C -0.365 175.431 175.510 0.478 0.000 1.133 153 N CA -0.212 53.071 53.050 0.388 0.000 0.854 153 N CB 0.401 39.132 38.487 0.407 0.000 1.041 153 N HN 0.124 nan 8.380 nan 0.000 0.510 154 I N 1.276 122.054 120.570 0.346 0.000 2.906 154 I HA -0.148 3.825 4.170 -0.329 0.000 0.301 154 I C -0.710 175.456 176.117 0.081 0.000 1.221 154 I CA 0.483 61.918 61.300 0.225 0.000 1.435 154 I CB 0.224 38.321 38.000 0.162 0.000 1.345 154 I HN 0.045 nan 8.210 nan 0.000 0.558 155 F N 7.915 127.661 119.950 -0.341 0.000 2.375 155 F HA 0.534 4.857 4.527 -0.340 0.000 0.361 155 F C -0.959 174.419 175.800 -0.703 0.000 1.117 155 F CA -0.455 57.167 58.000 -0.630 0.000 1.037 155 F CB 1.084 39.278 39.000 -1.344 0.000 1.192 155 F HN 0.079 nan 8.300 nan 0.000 0.452 156 V N 6.779 126.149 119.914 -0.906 0.000 2.577 156 V HA 0.669 4.592 4.120 -0.329 0.000 0.303 156 V C -0.581 174.974 176.094 -0.898 0.000 1.042 156 V CA -0.766 61.048 62.300 -0.810 0.000 0.872 156 V CB 1.749 33.110 31.823 -0.770 0.000 0.998 156 V HN 0.580 nan 8.190 nan 0.000 0.423 157 R N 2.692 122.687 120.500 -0.842 0.000 2.771 157 R HA 0.620 4.762 4.340 -0.329 0.000 0.274 157 R C -1.799 174.160 176.300 -0.568 0.000 0.987 157 R CA -0.780 54.914 56.100 -0.676 0.000 0.908 157 R CB 2.370 32.156 30.300 -0.857 0.000 1.213 157 R HN 0.659 nan 8.270 nan 0.000 0.468 158 Y N 0.120 120.410 120.300 -0.017 0.000 2.393 158 Y HA 0.589 4.948 4.550 -0.319 0.000 0.341 158 Y C 0.586 176.570 175.900 0.141 0.000 0.988 158 Y CA -0.541 57.604 58.100 0.076 0.000 1.078 158 Y CB 1.807 40.310 38.460 0.072 0.000 1.203 158 Y HN 0.784 nan 8.280 nan 0.000 0.453 159 C N -0.460 119.018 119.300 0.296 0.000 3.272 159 C HA 0.597 4.859 4.460 -0.329 0.000 0.363 159 C C -1.415 173.680 174.990 0.175 0.000 1.514 159 C CA -1.715 57.448 59.018 0.242 0.000 1.185 159 C CB 1.228 29.142 27.740 0.290 0.000 1.716 159 C HN 0.845 nan 8.230 nan 0.000 0.440 160 K N 0.889 121.364 120.400 0.125 0.000 2.154 160 K HA 0.346 4.468 4.320 -0.329 0.000 0.264 160 K C -1.867 174.755 176.600 0.037 0.000 1.008 160 K CA -1.071 55.261 56.287 0.076 0.000 0.937 160 K CB 0.929 33.462 32.500 0.054 0.000 1.002 160 K HN 0.427 nan 8.250 nan 0.000 0.469 161 P HA -0.202 nan 4.420 nan 0.000 0.218 161 P C 0.206 177.444 177.300 -0.104 0.000 1.148 161 P CA 1.402 64.441 63.100 -0.103 0.000 0.822 161 P CB 0.039 31.670 31.700 -0.115 0.000 0.784 162 D N -1.034 119.335 120.400 -0.051 0.000 2.363 162 D HA -0.115 4.328 4.640 -0.329 0.000 0.226 162 D C 1.273 177.559 176.300 -0.023 0.000 1.020 162 D CA 0.690 54.666 54.000 -0.041 0.000 0.892 162 D CB -0.615 40.171 40.800 -0.024 0.000 0.900 162 D HN 0.221 nan 8.370 nan 0.000 0.531 163 E N -0.203 119.995 120.200 -0.003 0.000 2.489 163 E HA 0.018 4.170 4.350 -0.329 0.000 0.204 163 E C 2.074 178.697 176.600 0.040 0.000 1.006 163 E CA 0.170 56.576 56.400 0.011 0.000 0.936 163 E CB 0.735 30.459 29.700 0.041 0.000 1.002 163 E HN 0.340 nan 8.360 nan 0.000 0.488 164 V N -0.450 119.509 119.914 0.075 0.000 2.407 164 V HA -0.222 3.701 4.120 -0.329 0.000 0.248 164 V C 1.369 177.660 176.094 0.328 0.000 1.055 164 V CA 1.797 64.236 62.300 0.232 0.000 1.049 164 V CB -0.264 31.625 31.823 0.109 0.000 0.662 164 V HN 0.031 nan 8.190 nan 0.000 0.455 165 D N 0.739 121.236 120.400 0.162 0.000 2.371 165 D HA -0.123 4.319 4.640 -0.329 0.000 0.221 165 D C 2.325 178.629 176.300 0.006 0.000 0.986 165 D CA 1.382 55.439 54.000 0.095 0.000 0.899 165 D CB -0.201 40.610 40.800 0.019 0.000 0.902 165 D HN 0.903 nan 8.370 nan 0.000 0.530 166 Q N -0.302 119.448 119.800 -0.084 0.000 2.291 166 Q HA -0.192 3.950 4.340 -0.329 0.000 0.206 166 Q C 0.656 176.510 176.000 -0.244 0.000 0.976 166 Q CA 1.211 56.869 55.803 -0.242 0.000 0.875 166 Q CB -0.269 28.221 28.738 -0.415 0.000 0.927 166 Q HN 0.322 nan 8.270 nan 0.000 0.450 167 Y N -0.412 120.025 120.300 0.228 0.000 2.485 167 Y HA 0.175 4.529 4.550 -0.327 0.000 0.260 167 Y C 1.319 177.296 175.900 0.129 0.000 1.173 167 Y CA -0.575 57.683 58.100 0.264 0.000 1.252 167 Y CB 0.331 39.076 38.460 0.476 0.000 1.123 167 Y HN 0.116 nan 8.280 nan 0.000 0.524 168 L N 0.390 121.642 121.223 0.049 0.000 2.093 168 L HA -0.146 3.996 4.340 -0.329 0.000 0.208 168 L C 1.665 178.496 176.870 -0.064 0.000 1.085 168 L CA 1.894 56.588 54.840 -0.243 0.000 0.755 168 L CB -0.394 41.467 42.059 -0.330 0.000 0.904 168 L HN 0.095 nan 8.230 nan 0.000 0.435 169 D N -1.235 119.167 120.400 0.003 0.000 2.144 169 D HA -0.150 4.292 4.640 -0.329 0.000 0.199 169 D C 1.993 178.328 176.300 0.058 0.000 0.984 169 D CA 1.771 55.784 54.000 0.021 0.000 0.834 169 D CB -0.092 40.728 40.800 0.034 0.000 0.955 169 D HN 0.359 nan 8.370 nan 0.000 0.465 170 T N 0.685 115.303 114.554 0.106 0.000 2.777 170 T HA -0.140 4.013 4.350 -0.329 0.000 0.266 170 T C 1.695 176.454 174.700 0.098 0.000 1.040 170 T CA 0.512 62.687 62.100 0.125 0.000 1.141 170 T CB -0.447 68.451 68.868 0.051 0.000 0.868 170 T HN 0.095 nan 8.240 nan 0.000 0.444 171 F N 2.235 122.048 119.950 -0.230 0.000 2.091 171 F HA -0.138 4.161 4.527 -0.381 0.000 0.299 171 F C 2.128 177.760 175.800 -0.279 0.000 1.103 171 F CA 1.408 59.048 58.000 -0.600 0.000 1.228 171 F CB -0.234 38.368 39.000 -0.663 0.000 0.984 171 F HN 0.005 nan 8.300 nan 0.000 0.477 172 K N -0.263 120.034 120.400 -0.171 0.000 2.147 172 K HA -0.186 3.937 4.320 -0.329 0.000 0.205 172 K C 1.948 178.466 176.600 -0.137 0.000 1.049 172 K CA 1.443 57.608 56.287 -0.203 0.000 0.936 172 K CB -0.516 31.926 32.500 -0.096 0.000 0.722 172 K HN 0.301 nan 8.250 nan 0.000 0.446 173 L N 0.056 121.275 121.223 -0.008 0.000 2.056 173 L HA -0.164 3.978 4.340 -0.329 0.000 0.207 173 L C 1.837 178.756 176.870 0.081 0.000 1.078 173 L CA 1.732 56.606 54.840 0.056 0.000 0.749 173 L CB -0.507 41.630 42.059 0.131 0.000 0.901 173 L HN 0.101 nan 8.230 nan 0.000 0.433 174 Y N -0.377 119.862 120.300 -0.102 0.000 2.181 174 Y HA -0.181 4.170 4.550 -0.332 0.000 0.288 174 Y C 2.433 178.148 175.900 -0.310 0.000 1.146 174 Y CA 1.620 59.682 58.100 -0.064 0.000 1.164 174 Y CB -0.597 37.808 38.460 -0.092 0.000 0.982 174 Y HN 0.128 nan 8.280 nan 0.000 0.515 175 L N -1.153 119.819 121.223 -0.418 0.000 2.042 175 L HA -0.274 3.869 4.340 -0.329 0.000 0.210 175 L C 2.305 179.067 176.870 -0.181 0.000 1.076 175 L CA 1.835 56.413 54.840 -0.437 0.000 0.749 175 L CB -1.015 40.725 42.059 -0.530 0.000 0.893 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 T N -0.617 113.852 114.554 -0.142 0.000 2.684 176 T HA -0.161 3.992 4.350 -0.329 0.000 0.267 176 T C 1.958 176.644 174.700 -0.025 0.000 1.036 176 T CA 1.080 63.123 62.100 -0.095 0.000 1.148 176 T CB -0.063 68.761 68.868 -0.074 0.000 0.863 176 T HN 0.147 nan 8.240 nan 0.000 0.436 177 K N 0.488 120.905 120.400 0.029 0.000 2.063 177 K HA -0.057 4.066 4.320 -0.329 0.000 0.208 177 K C 2.011 178.694 176.600 0.138 0.000 1.048 177 K CA 1.228 57.549 56.287 0.056 0.000 0.928 177 K CB -0.730 31.796 32.500 0.043 0.000 0.713 177 K HN 0.435 nan 8.250 nan 0.000 0.442 178 Y N 2.097 122.461 120.300 0.106 0.000 2.200 178 Y HA -0.167 4.213 4.550 -0.284 0.000 0.290 178 Y C 2.489 178.530 175.900 0.234 0.000 1.137 178 Y CA 1.645 59.862 58.100 0.194 0.000 1.163 178 Y CB -0.122 38.428 38.460 0.149 0.000 0.988 178 Y HN 0.030 nan 8.280 nan 0.000 0.518 179 K N 0.772 121.305 120.400 0.221 0.000 2.063 179 K HA -0.166 3.957 4.320 -0.329 0.000 0.208 179 K C 0.602 177.196 176.600 -0.010 0.000 1.048 179 K CA 1.122 57.457 56.287 0.080 0.000 0.928 179 K CB -0.224 32.122 32.500 -0.256 0.000 0.713 179 K HN 0.383 nan 8.250 nan 0.000 0.442 183 D N 2.138 122.435 120.400 -0.172 0.000 2.178 183 D HA -0.078 4.364 4.640 -0.329 0.000 0.202 183 D C 1.597 177.803 176.300 -0.156 0.000 0.974 183 D CA 1.390 55.306 54.000 -0.142 0.000 0.841 183 D CB -0.008 40.756 40.800 -0.061 0.000 0.953 183 D HN 0.319 nan 8.370 nan 0.000 0.478 184 N N 0.280 118.895 118.700 -0.140 0.000 2.333 184 N HA -0.011 4.532 4.740 -0.329 0.000 0.178 184 N C 1.268 176.698 175.510 -0.133 0.000 1.018 184 N CA 0.509 53.492 53.050 -0.113 0.000 0.882 184 N CB -0.083 38.352 38.487 -0.086 0.000 0.984 184 N HN 0.233 nan 8.380 nan 0.000 0.434 185 N N 0.944 119.538 118.700 -0.178 0.000 2.409 185 N HA 0.038 4.581 4.740 -0.329 0.000 0.174 185 N C -0.383 174.993 175.510 -0.222 0.000 1.037 185 N CA 0.182 53.130 53.050 -0.170 0.000 0.898 185 N CB 0.475 38.870 38.487 -0.154 0.000 1.010 185 N HN 0.113 nan 8.380 nan 0.000 0.445 186 K N 1.038 121.201 120.400 -0.394 0.000 3.451 186 K HA -0.121 4.002 4.320 -0.329 0.000 0.273 186 K C -2.572 173.873 176.600 -0.258 0.000 0.944 186 K CA 0.039 55.960 56.287 -0.609 0.000 0.734 186 K CB -1.016 31.314 32.500 -0.282 0.000 1.437 186 K HN 0.348 nan 8.250 nan 0.000 0.454 187 P HA -0.007 nan 4.420 nan 0.000 0.271 187 P C 0.570 177.909 177.300 0.065 0.000 1.218 187 P CA -0.001 63.056 63.100 -0.070 0.000 0.780 187 P CB 1.254 32.884 31.700 -0.117 0.000 0.901 188 V N -1.304 118.626 119.914 0.026 0.000 3.398 188 V HA 0.388 4.311 4.120 -0.329 0.000 0.298 188 V C 0.859 176.953 176.094 -0.000 0.000 1.496 188 V CA 0.328 62.646 62.300 0.030 0.000 1.044 188 V CB -0.153 31.687 31.823 0.027 0.000 0.880 188 V HN 0.556 nan 8.190 nan 0.000 0.443 189 G N 0.712 109.503 108.800 -0.015 0.000 2.527 189 G HA2 0.479 4.242 3.960 -0.329 0.000 0.248 189 G HA3 0.479 4.242 3.960 -0.329 0.000 0.248 189 G C -0.018 174.871 174.900 -0.019 0.000 1.231 189 G CA -0.148 44.936 45.100 -0.027 0.000 0.838 189 G HN 0.546 nan 8.290 nan 0.000 0.570 190 E N 0.196 120.378 120.200 -0.030 0.000 3.385 190 E HA 0.042 4.195 4.350 -0.329 0.000 0.206 190 E C -0.873 175.686 176.600 -0.069 0.000 0.997 190 E CA -0.334 56.047 56.400 -0.031 0.000 1.278 190 E CB 0.823 30.513 29.700 -0.018 0.000 1.165 190 E HN 0.395 nan 8.360 nan 0.000 0.452 191 D N 1.614 121.960 120.400 -0.090 0.000 2.494 191 D HA -0.012 4.430 4.640 -0.329 0.000 0.217 191 D C 1.357 177.542 176.300 -0.192 0.000 1.153 191 D CA -0.030 53.894 54.000 -0.127 0.000 0.954 191 D CB 0.723 41.448 40.800 -0.124 0.000 1.034 191 D HN 0.167 nan 8.370 nan 0.000 0.518 192 T N -0.730 113.675 114.554 -0.248 0.000 2.929 192 T HA -0.219 3.934 4.350 -0.329 0.000 0.271 192 T C 1.794 176.334 174.700 -0.266 0.000 1.085 192 T CA 1.606 63.428 62.100 -0.464 0.000 1.125 192 T CB -0.519 67.903 68.868 -0.744 0.000 0.874 192 T HN 0.357 nan 8.240 nan 0.000 0.494 193 T N -0.145 114.310 114.554 -0.164 0.000 3.007 193 T HA 0.006 4.158 4.350 -0.329 0.000 0.270 193 T C 1.881 176.509 174.700 -0.119 0.000 1.107 193 T CA 0.699 62.746 62.100 -0.089 0.000 1.118 193 T CB -0.943 67.889 68.868 -0.060 0.000 0.889 193 T HN 0.266 nan 8.240 nan 0.000 0.506 194 V N 0.468 120.230 119.914 -0.253 0.000 2.453 194 V HA -0.160 3.763 4.120 -0.329 0.000 0.252 194 V C 1.908 177.768 176.094 -0.390 0.000 1.068 194 V CA 1.599 63.655 62.300 -0.407 0.000 1.070 194 V CB -0.888 30.536 31.823 -0.664 0.000 0.664 194 V HN 0.613 nan 8.190 nan 0.000 0.461 195 Y N -1.039 119.290 120.300 0.047 0.000 2.468 195 Y HA 0.186 4.553 4.550 -0.306 0.000 0.268 195 Y C 2.369 178.418 175.900 0.247 0.000 1.177 195 Y CA 0.428 58.665 58.100 0.229 0.000 1.265 195 Y CB -0.251 38.483 38.460 0.456 0.000 1.103 195 Y HN 0.160 nan 8.280 nan 0.000 0.522 196 S N 0.332 116.163 115.700 0.218 0.000 2.356 196 S HA -0.187 4.086 4.470 -0.329 0.000 0.223 196 S C 1.730 176.419 174.600 0.148 0.000 1.032 196 S CA 1.987 60.289 58.200 0.170 0.000 1.005 196 S CB -0.156 63.101 63.200 0.094 0.000 0.867 196 S HN 0.401 nan 8.310 nan 0.000 0.449 197 D N 0.235 120.720 120.400 0.141 0.000 2.117 197 D HA -0.042 4.401 4.640 -0.329 0.000 0.197 197 D C 1.545 177.883 176.300 0.063 0.000 0.987 197 D CA 0.873 54.955 54.000 0.137 0.000 0.829 197 D CB -0.513 40.398 40.800 0.186 0.000 0.961 197 D HN 0.480 nan 8.370 nan 0.000 0.460 198 F N 1.935 121.791 119.950 -0.157 0.000 2.075 198 F HA -0.176 4.122 4.527 -0.381 0.000 0.297 198 F C 1.747 177.452 175.800 -0.158 0.000 1.113 198 F CA 1.416 59.152 58.000 -0.440 0.000 1.218 198 F CB -0.335 38.550 39.000 -0.191 0.000 0.984 198 F HN -0.205 nan 8.300 nan 0.000 0.472 199 D N -0.487 119.850 120.400 -0.104 0.000 2.178 199 D HA -0.122 4.321 4.640 -0.329 0.000 0.201 199 D C 2.297 178.476 176.300 -0.202 0.000 0.980 199 D CA 1.676 55.565 54.000 -0.184 0.000 0.842 199 D CB -0.455 40.425 40.800 0.135 0.000 0.948 199 D HN 0.310 nan 8.370 nan 0.000 0.472 200 T N -0.085 114.426 114.554 -0.072 0.000 2.701 200 T HA -0.145 4.007 4.350 -0.329 0.000 0.263 200 T C 1.090 175.763 174.700 -0.046 0.000 1.040 200 T CA 0.608 62.691 62.100 -0.028 0.000 1.147 200 T CB -0.412 68.484 68.868 0.047 0.000 0.865 200 T HN 0.212 nan 8.240 nan 0.000 0.426 204 E N 0.807 120.903 120.200 -0.172 0.000 2.150 204 E HA 0.031 4.183 4.350 -0.329 0.000 0.193 204 E C 1.227 177.719 176.600 -0.180 0.000 0.985 204 E CA 1.008 57.329 56.400 -0.132 0.000 0.814 204 E CB 0.133 29.774 29.700 -0.099 0.000 0.752 204 E HN 0.148 nan 8.360 nan 0.000 0.466 205 L N 0.189 121.244 121.223 -0.280 0.000 2.642 205 L HA 0.145 4.288 4.340 -0.329 0.000 0.233 205 L C 0.296 176.867 176.870 -0.497 0.000 1.077 205 L CA 0.397 55.006 54.840 -0.386 0.000 0.879 205 L CB 0.321 42.056 42.059 -0.540 0.000 1.151 205 L HN -0.091 nan 8.230 nan 0.000 0.495 206 D N 2.124 122.347 120.400 -0.295 0.000 2.371 206 D HA 0.109 4.551 4.640 -0.329 0.000 0.256 206 D C -1.835 174.325 176.300 -0.234 0.000 1.193 206 D CA -1.434 52.478 54.000 -0.147 0.000 0.881 206 D CB 1.503 42.384 40.800 0.135 0.000 1.143 206 D HN 0.059 nan 8.370 nan 0.000 0.473 207 P HA 0.006 nan 4.420 nan 0.000 0.226 207 P C 0.701 177.925 177.300 -0.128 0.000 1.758 207 P CA -0.097 62.719 63.100 -0.474 0.000 0.896 207 P CB 0.361 31.390 31.700 -1.118 0.000 1.784 208 V N 0.764 120.694 119.914 0.027 0.000 2.825 208 V HA -0.030 3.892 4.120 -0.329 0.000 0.246 208 V C 2.341 178.570 176.094 0.225 0.000 1.068 208 V CA 1.096 63.501 62.300 0.176 0.000 1.088 208 V CB -0.423 31.553 31.823 0.256 0.000 0.733 208 V HN 0.009 nan 8.190 nan 0.000 0.468 209 R N 1.057 121.652 120.500 0.158 0.000 2.117 209 R HA -0.085 4.058 4.340 -0.329 0.000 0.243 209 R C 2.213 178.604 176.300 0.151 0.000 1.143 209 R CA 1.831 58.026 56.100 0.158 0.000 0.968 209 R CB -1.371 28.987 30.300 0.097 0.000 0.863 209 R HN 0.604 nan 8.270 nan 0.000 0.444 210 G N -0.850 108.025 108.800 0.124 0.000 2.414 210 G HA2 -0.269 3.493 3.960 -0.329 0.000 0.215 210 G HA3 -0.269 3.493 3.960 -0.329 0.000 0.215 210 G C 0.609 175.596 174.900 0.145 0.000 1.188 210 G CA 0.540 45.704 45.100 0.107 0.000 0.783 210 G HN 0.355 nan 8.290 nan 0.000 0.537 214 N N 2.057 120.728 118.700 -0.049 0.000 2.036 214 N HA -0.171 4.372 4.740 -0.329 0.000 0.195 214 N C 1.114 176.483 175.510 -0.236 0.000 1.037 214 N CA 1.616 54.585 53.050 -0.134 0.000 0.855 214 N CB 0.223 38.614 38.487 -0.161 0.000 1.033 214 N HN 0.161 nan 8.380 nan 0.000 0.423 215 K N -1.048 119.137 120.400 -0.359 0.000 2.262 215 K HA 0.004 4.126 4.320 -0.329 0.000 0.200 215 K C 0.993 177.114 176.600 -0.799 0.000 1.049 215 K CA 0.705 56.589 56.287 -0.671 0.000 0.979 215 K CB 0.098 32.002 32.500 -0.993 0.000 0.773 215 K HN 0.274 nan 8.250 nan 0.000 0.474 216 F N -0.156 119.736 119.950 -0.097 0.000 2.831 216 F HA 0.278 4.610 4.527 -0.327 0.000 0.334 216 F C 0.789 176.496 175.800 -0.155 0.000 1.071 216 F CA 0.089 58.018 58.000 -0.118 0.000 1.172 216 F CB 1.199 40.157 39.000 -0.070 0.000 1.054 216 F HN 0.081 nan 8.300 nan 0.000 0.572 217 G N 1.400 110.220 108.800 0.034 0.000 2.619 217 G HA2 -0.151 3.611 3.960 -0.329 0.000 0.686 217 G HA3 -0.151 3.611 3.960 -0.329 0.000 0.686 217 G C 0.226 175.146 174.900 0.033 0.000 1.256 217 G CA -0.128 44.969 45.100 -0.004 0.000 0.826 217 G HN 0.222 nan 8.290 nan 0.000 0.619 218 E N 0.060 120.273 120.200 0.022 0.000 2.072 218 E HA 0.107 4.260 4.350 -0.329 0.000 0.190 218 E C 2.469 179.105 176.600 0.060 0.000 0.982 218 E CA 2.494 58.923 56.400 0.049 0.000 0.803 218 E CB -0.794 28.927 29.700 0.035 0.000 0.755 218 E HN 1.306 nan 8.360 nan 0.000 0.453 219 G N 0.326 109.142 108.800 0.027 0.000 2.422 219 G HA2 -0.258 3.505 3.960 -0.329 0.000 0.218 219 G HA3 -0.258 3.505 3.960 -0.329 0.000 0.218 219 G C 1.761 176.697 174.900 0.060 0.000 1.146 219 G CA 0.766 45.888 45.100 0.036 0.000 0.769 219 G HN 0.212 nan 8.290 nan 0.000 0.547 220 R N 0.025 120.516 120.500 -0.016 0.000 2.075 220 R HA 0.052 4.194 4.340 -0.329 0.000 0.226 220 R C 2.908 179.376 176.300 0.280 0.000 1.114 220 R CA 1.047 57.107 56.100 -0.066 0.000 0.972 220 R CB -0.470 29.491 30.300 -0.564 0.000 0.869 220 R HN 0.360 nan 8.270 nan 0.000 0.437 221 S N 0.900 116.742 115.700 0.236 0.000 2.359 221 S HA -0.237 4.035 4.470 -0.329 0.000 0.223 221 S C 1.971 176.768 174.600 0.327 0.000 1.039 221 S CA 1.610 59.999 58.200 0.316 0.000 1.042 221 S CB -0.190 63.148 63.200 0.231 0.000 0.915 221 S HN 0.304 nan 8.310 nan 0.000 0.439 222 E N 1.036 121.377 120.200 0.234 0.000 2.038 222 E HA -0.144 4.008 4.350 -0.329 0.000 0.195 222 E C 2.188 178.934 176.600 0.243 0.000 1.000 222 E CA 1.466 57.985 56.400 0.198 0.000 0.803 222 E CB -0.629 29.157 29.700 0.142 0.000 0.750 222 E HN 0.532 nan 8.360 nan 0.000 0.448 223 A N 0.685 123.701 122.820 0.326 0.000 1.877 223 A HA -0.185 3.937 4.320 -0.329 0.000 0.216 223 A C 2.156 180.028 177.584 0.480 0.000 1.186 223 A CA 1.520 53.821 52.037 0.440 0.000 0.620 223 A CB -1.039 18.303 19.000 0.570 0.000 0.822 223 A HN 0.440 nan 8.150 nan 0.000 0.443 224 F N 0.884 121.072 119.950 0.396 0.000 2.095 224 F HA -0.170 4.160 4.527 -0.329 0.000 0.298 224 F C 2.244 178.016 175.800 -0.045 0.000 1.104 224 F CA 1.998 60.082 58.000 0.140 0.000 1.232 224 F CB -0.491 38.647 39.000 0.229 0.000 0.987 224 F HN 0.034 nan 8.300 nan 0.000 0.475 225 V N 0.977 120.889 119.914 -0.004 0.000 2.261 225 V HA -0.312 3.610 4.120 -0.329 0.000 0.246 225 V C 2.211 178.221 176.094 -0.140 0.000 1.047 225 V CA 2.309 64.532 62.300 -0.129 0.000 1.015 225 V CB -0.828 31.062 31.823 0.111 0.000 0.642 225 V HN 0.389 nan 8.190 nan 0.000 0.446 226 N N 0.029 118.716 118.700 -0.021 0.000 2.300 226 N HA -0.089 4.453 4.740 -0.329 0.000 0.179 226 N C 1.144 176.604 175.510 -0.082 0.000 1.016 226 N CA 1.297 54.338 53.050 -0.015 0.000 0.876 226 N CB -0.050 38.469 38.487 0.054 0.000 0.979 226 N HN 0.513 nan 8.380 nan 0.000 0.432 227 D N -1.173 119.166 120.400 -0.101 0.000 2.417 227 D HA 0.074 4.516 4.640 -0.329 0.000 0.207 227 D C 0.948 176.958 176.300 -0.483 0.000 1.075 227 D CA 0.014 53.951 54.000 -0.104 0.000 0.851 227 D CB 0.316 41.264 40.800 0.245 0.000 0.976 227 D HN 0.152 nan 8.370 nan 0.000 0.505 228 F N 0.288 119.654 119.950 -0.974 0.000 2.423 228 F HA 0.244 4.575 4.527 -0.327 0.000 0.269 228 F C 1.690 176.861 175.800 -1.048 0.000 0.880 228 F CA 0.095 57.305 58.000 -1.317 0.000 1.134 228 F CB -0.188 37.636 39.000 -1.960 0.000 1.143 228 F HN -0.280 nan 8.300 nan 0.000 0.802 229 L N -0.402 120.083 121.223 -1.230 0.000 2.005 229 L HA -0.102 4.041 4.340 -0.329 0.000 0.207 229 L C 0.173 176.180 176.870 -1.438 0.000 1.072 229 L CA 1.400 55.312 54.840 -1.548 0.000 0.744 229 L CB -0.370 40.621 42.059 -1.780 0.000 0.895 229 L HN 0.098 nan 8.230 nan 0.000 0.433 230 F N -1.332 118.320 119.950 -0.497 0.000 2.564 230 F HA 0.167 4.478 4.527 -0.358 0.000 0.329 230 F C 1.160 176.762 175.800 -0.329 0.000 1.458 230 F CA -0.675 57.105 58.000 -0.366 0.000 1.117 230 F CB 0.025 38.857 39.000 -0.280 0.000 1.383 230 F HN -0.125 nan 8.300 nan 0.000 0.571 231 S N -1.810 113.654 115.700 -0.395 0.000 2.593 231 S HA -0.012 4.261 4.470 -0.329 0.000 0.217 231 S C 0.962 175.488 174.600 -0.123 0.000 0.966 231 S CA 0.354 58.370 58.200 -0.306 0.000 0.914 231 S CB -0.421 62.514 63.200 -0.442 0.000 0.776 231 S HN 0.351 nan 8.310 nan 0.000 0.523 232 Y N 2.496 122.732 120.300 -0.106 0.000 2.461 232 Y HA 0.421 4.775 4.550 -0.326 0.000 0.277 232 Y C 1.108 177.026 175.900 0.029 0.000 1.182 232 Y CA -1.363 56.715 58.100 -0.038 0.000 1.276 232 Y CB -0.618 37.837 38.460 -0.007 0.000 1.087 232 Y HN 0.255 nan 8.280 nan 0.000 0.519 233 K N 0.000 120.496 120.400 0.160 0.000 2.780 233 K HA 0.000 4.122 4.320 -0.329 0.000 0.191 233 K CA 0.000 56.353 56.287 0.111 0.000 0.838 233 K CB 0.000 32.542 32.500 0.070 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543