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 2x9i_1_D DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMNLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR 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 0.000 176.622 176.600 0.036 0.000 0.988 21 K CA 0.000 56.304 56.287 0.029 0.000 0.838 21 K CB 0.000 32.507 32.500 0.011 0.000 1.064 22 T N 0.162 114.744 114.554 0.048 0.000 2.916 22 T HA 0.406 4.752 4.350 -0.008 0.000 0.305 22 T C 0.866 175.522 174.700 -0.075 0.000 1.119 22 T CA -0.855 61.273 62.100 0.046 0.000 1.008 22 T CB 0.866 69.895 68.868 0.268 0.000 1.129 22 T HN 0.600 nan 8.240 nan 0.000 0.480 23 I N 0.042 120.449 120.570 -0.272 0.000 3.176 23 I HA 0.246 4.411 4.170 -0.008 0.000 0.275 23 I C 0.954 176.802 176.117 -0.448 0.000 1.298 23 I CA 0.384 61.431 61.300 -0.423 0.000 1.445 23 I CB -0.174 37.439 38.000 -0.645 0.000 1.075 23 I HN 0.594 nan 8.210 nan 0.000 0.482 24 W N 0.754 122.020 121.300 -0.057 0.000 3.278 24 W HA 0.192 4.848 4.660 -0.007 0.000 0.308 24 W C 2.267 178.715 176.519 -0.118 0.000 1.253 24 W CA -0.627 56.623 57.345 -0.158 0.000 1.759 24 W CB 0.128 29.378 29.460 -0.351 0.000 1.093 24 W HN 0.143 nan 8.180 nan 0.000 0.648 25 Q N 1.311 121.176 119.800 0.108 0.000 2.135 25 Q HA -0.203 4.132 4.340 -0.008 0.000 0.204 25 Q C 1.691 177.734 176.000 0.072 0.000 0.981 25 Q CA 1.784 57.628 55.803 0.069 0.000 0.856 25 Q CB -0.379 28.391 28.738 0.053 0.000 0.902 25 Q HN 0.186 nan 8.270 nan 0.000 0.425 26 N N -1.206 117.551 118.700 0.094 0.000 2.270 26 N HA -0.106 4.629 4.740 -0.008 0.000 0.181 26 N C 1.419 176.929 175.510 -0.000 0.000 1.016 26 N CA 0.940 54.011 53.050 0.035 0.000 0.870 26 N CB -0.255 38.229 38.487 -0.006 0.000 0.979 26 N HN 0.400 nan 8.380 nan 0.000 0.431 27 Y N 1.605 121.860 120.300 -0.074 0.000 2.145 27 Y HA -0.016 4.529 4.550 -0.008 0.000 0.286 27 Y C 2.379 178.203 175.900 -0.127 0.000 1.145 27 Y CA 0.792 58.762 58.100 -0.217 0.000 1.148 27 Y CB -0.253 37.899 38.460 -0.512 0.000 0.981 27 Y HN -0.035 nan 8.280 nan 0.000 0.507 28 I N -0.208 120.335 120.570 -0.045 0.000 2.179 28 I HA -0.302 3.864 4.170 -0.008 0.000 0.242 28 I C 1.770 177.926 176.117 0.064 0.000 1.088 28 I CA 1.385 62.625 61.300 -0.100 0.000 1.357 28 I CB -0.422 37.474 38.000 -0.174 0.000 1.051 28 I HN 0.210 nan 8.210 nan 0.000 0.409 29 D N 1.278 121.730 120.400 0.087 0.000 2.123 29 D HA -0.166 4.469 4.640 -0.008 0.000 0.196 29 D C 2.263 178.607 176.300 0.073 0.000 0.992 29 D CA 1.666 55.733 54.000 0.112 0.000 0.833 29 D CB -0.232 40.610 40.800 0.070 0.000 0.954 29 D HN 0.359 nan 8.370 nan 0.000 0.455 30 A N 0.710 123.557 122.820 0.044 0.000 1.902 30 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 30 A C 2.149 179.712 177.584 -0.035 0.000 1.181 30 A CA 1.047 53.091 52.037 0.012 0.000 0.623 30 A CB -0.724 18.304 19.000 0.046 0.000 0.818 30 A HN 0.248 nan 8.150 nan 0.000 0.443 31 L N -1.264 119.946 121.223 -0.022 0.000 1.989 31 L HA -0.116 4.219 4.340 -0.008 0.000 0.211 31 L C 1.928 178.631 176.870 -0.279 0.000 1.071 31 L CA 2.159 56.879 54.840 -0.202 0.000 0.749 31 L CB -0.770 41.080 42.059 -0.348 0.000 0.890 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 F N -0.345 119.683 119.950 0.130 0.000 2.710 32 F HA 0.089 4.611 4.527 -0.008 0.000 0.298 32 F C 2.295 178.128 175.800 0.055 0.000 1.137 32 F CA 0.405 58.471 58.000 0.110 0.000 1.444 32 F CB -0.620 38.439 39.000 0.098 0.000 1.111 32 F HN 0.198 nan 8.300 nan 0.000 0.580 33 E N -0.166 120.104 120.200 0.116 0.000 2.072 33 E HA -0.123 4.222 4.350 -0.008 0.000 0.190 33 E C 2.017 178.579 176.600 -0.062 0.000 0.982 33 E CA 1.673 58.091 56.400 0.031 0.000 0.803 33 E CB -0.170 29.528 29.700 -0.005 0.000 0.755 33 E HN 0.231 nan 8.360 nan 0.000 0.453 34 T N 0.144 114.593 114.554 -0.175 0.000 2.857 34 T HA -0.054 4.291 4.350 -0.008 0.000 0.266 34 T C 0.179 174.532 174.700 -0.579 0.000 1.048 34 T CA 0.873 62.702 62.100 -0.451 0.000 1.139 34 T CB 0.002 68.461 68.868 -0.681 0.000 0.874 34 T HN -0.011 nan 8.240 nan 0.000 0.455 35 F N 1.449 121.442 119.950 0.072 0.000 2.531 35 F HA 0.340 4.862 4.527 -0.008 0.000 0.333 35 F C -1.945 173.970 175.800 0.192 0.000 1.292 35 F CA -2.908 55.173 58.000 0.134 0.000 1.184 35 F CB 1.412 40.466 39.000 0.090 0.000 1.426 35 F HN -0.040 nan 8.300 nan 0.000 0.559 36 P HA -0.161 nan 4.420 nan 0.000 0.237 36 P C 1.047 178.452 177.300 0.174 0.000 1.178 36 P CA 0.930 64.151 63.100 0.201 0.000 0.766 36 P CB 0.262 32.034 31.700 0.120 0.000 0.876 37 Q N -0.159 119.770 119.800 0.216 0.000 2.432 37 Q HA 0.010 4.345 4.340 -0.008 0.000 0.205 37 Q C 0.785 176.869 176.000 0.140 0.000 0.945 37 Q CA 0.367 56.268 55.803 0.163 0.000 0.924 37 Q CB -0.630 28.218 28.738 0.183 0.000 1.016 37 Q HN 0.324 nan 8.270 nan 0.000 0.503 38 L N 3.527 124.853 121.223 0.172 0.000 2.448 38 L HA 0.169 4.504 4.340 -0.008 0.000 0.278 38 L C 0.026 176.884 176.870 -0.020 0.000 1.201 38 L CA 0.008 54.906 54.840 0.097 0.000 1.036 38 L CB 0.115 42.274 42.059 0.167 0.000 1.325 38 L HN 0.004 nan 8.230 nan 0.000 0.441 39 E N 2.861 123.051 120.200 -0.016 0.000 2.242 39 E HA 0.374 4.719 4.350 -0.008 0.000 0.275 39 E C 0.101 176.672 176.600 -0.049 0.000 1.002 39 E CA -0.824 55.542 56.400 -0.056 0.000 0.841 39 E CB 2.420 32.108 29.700 -0.019 0.000 1.109 39 E HN 0.366 nan 8.360 nan 0.000 0.394 40 I N 2.122 122.653 120.570 -0.066 0.000 2.668 40 I HA -0.146 4.019 4.170 -0.008 0.000 0.285 40 I C 1.384 177.500 176.117 -0.001 0.000 1.168 40 I CA 0.643 61.925 61.300 -0.030 0.000 1.424 40 I CB 0.204 38.184 38.000 -0.033 0.000 1.377 40 I HN 0.458 nan 8.210 nan 0.000 0.560 41 S N 3.907 119.619 115.700 0.021 0.000 2.540 41 S HA 0.218 4.683 4.470 -0.008 0.000 0.222 41 S C 0.206 174.833 174.600 0.045 0.000 1.008 41 S CA -0.397 57.821 58.200 0.030 0.000 0.939 41 S CB 0.423 63.644 63.200 0.034 0.000 0.865 41 S HN 0.767 nan 8.310 nan 0.000 0.499 42 E N 0.533 120.770 120.200 0.061 0.000 2.481 42 E HA 0.333 4.678 4.350 -0.008 0.000 0.301 42 E C -1.943 174.712 176.600 0.092 0.000 0.948 42 E CA -0.591 55.858 56.400 0.081 0.000 0.804 42 E CB 2.036 31.813 29.700 0.127 0.000 1.265 42 E HN 0.063 nan 8.360 nan 0.000 0.406 43 V N 5.630 125.572 119.914 0.048 0.000 2.372 43 V HA 0.078 4.193 4.120 -0.008 0.000 0.261 43 V C 0.548 176.647 176.094 0.008 0.000 1.055 43 V CA -0.143 62.169 62.300 0.019 0.000 0.930 43 V CB 0.316 32.125 31.823 -0.024 0.000 1.031 43 V HN 0.821 nan 8.190 nan 0.000 0.479 44 W N 4.928 126.129 121.300 -0.165 0.000 2.453 44 W HA 0.381 5.037 4.660 -0.008 0.000 0.289 44 W C 0.808 177.124 176.519 -0.337 0.000 1.215 44 W CA 0.902 58.128 57.345 -0.198 0.000 1.297 44 W CB 0.371 29.714 29.460 -0.194 0.000 1.113 44 W HN 0.577 nan 8.180 nan 0.000 0.551 45 A N 0.693 123.283 122.820 -0.383 0.000 2.547 45 A HA 0.582 4.898 4.320 -0.008 0.000 0.297 45 A C -1.406 175.842 177.584 -0.561 0.000 1.056 45 A CA -0.876 50.706 52.037 -0.757 0.000 0.688 45 A CB 1.262 19.288 19.000 -1.624 0.000 1.282 45 A HN -0.009 nan 8.150 nan 0.000 0.400 46 K N 1.907 122.070 120.400 -0.395 0.000 2.579 46 K HA 0.403 4.719 4.320 -0.008 0.000 0.250 46 K C -1.894 174.725 176.600 0.032 0.000 0.952 46 K CA -0.272 55.902 56.287 -0.189 0.000 0.857 46 K CB 1.618 34.078 32.500 -0.066 0.000 1.123 46 K HN 0.635 nan 8.250 nan 0.000 0.433 47 W N 1.389 122.640 121.300 -0.082 0.000 2.761 47 W HA 0.339 4.994 4.660 -0.008 0.000 0.340 47 W C -0.238 176.362 176.519 0.135 0.000 1.072 47 W CA -0.930 56.403 57.345 -0.020 0.000 1.215 47 W CB 1.449 30.825 29.460 -0.141 0.000 1.420 47 W HN 0.485 nan 8.180 nan 0.000 0.519 48 D N -0.176 120.450 120.400 0.377 0.000 2.228 48 D HA 0.732 5.368 4.640 -0.008 0.000 0.247 48 D C 0.399 176.827 176.300 0.212 0.000 0.995 48 D CA 0.225 54.382 54.000 0.263 0.000 0.903 48 D CB 2.084 42.953 40.800 0.115 0.000 1.205 48 D HN 0.458 nan 8.370 nan 0.000 0.459 49 G N -0.748 108.040 108.800 -0.019 0.000 2.435 49 G HA2 0.586 4.542 3.960 -0.008 0.000 0.296 49 G HA3 0.586 4.542 3.960 -0.008 0.000 0.296 49 G C 0.054 174.735 174.900 -0.365 0.000 1.240 49 G CA 0.192 45.090 45.100 -0.337 0.000 0.872 49 G HN 0.920 nan 8.290 nan 0.000 0.480 50 G N -0.281 108.233 108.800 -0.477 0.000 2.562 50 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.250 50 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.250 50 G C -0.148 174.639 174.900 -0.189 0.000 1.269 50 G CA 0.158 45.070 45.100 -0.314 0.000 0.919 50 G HN 1.264 nan 8.290 nan 0.000 0.574 51 N N -0.125 118.499 118.700 -0.127 0.000 2.525 51 N HA 0.432 5.167 4.740 -0.008 0.000 0.271 51 N C 0.688 176.157 175.510 -0.069 0.000 1.194 51 N CA 0.028 53.026 53.050 -0.087 0.000 0.964 51 N CB 1.499 39.949 38.487 -0.062 0.000 1.126 51 N HN 0.573 nan 8.380 nan 0.000 0.452 58 D N -0.719 119.658 120.400 -0.039 0.000 2.348 58 D HA 0.355 4.991 4.640 -0.008 0.000 0.211 58 D C 1.056 177.351 176.300 -0.009 0.000 0.998 58 D CA 0.762 54.749 54.000 -0.021 0.000 0.873 58 D CB 0.470 41.256 40.800 -0.022 0.000 0.925 58 D HN 0.722 nan 8.370 nan 0.000 0.524 59 A N 0.449 123.249 122.820 -0.035 0.000 2.288 59 A HA 0.570 4.885 4.320 -0.008 0.000 0.320 59 A C -0.198 177.466 177.584 0.133 0.000 1.217 59 A CA -0.764 51.281 52.037 0.013 0.000 0.840 59 A CB 1.061 19.982 19.000 -0.133 0.000 1.179 59 A HN -0.044 nan 8.150 nan 0.000 0.504 60 K N 1.918 122.427 120.400 0.182 0.000 2.270 60 K HA 0.550 4.865 4.320 -0.008 0.000 0.255 60 K C -1.527 175.187 176.600 0.190 0.000 0.936 60 K CA -0.618 55.789 56.287 0.199 0.000 0.809 60 K CB 2.397 34.945 32.500 0.079 0.000 1.131 60 K HN 0.606 nan 8.250 nan 0.000 0.427 61 L N 0.883 122.180 121.223 0.123 0.000 2.341 61 L HA 0.482 4.817 4.340 -0.008 0.000 0.278 61 L C -0.926 175.839 176.870 -0.176 0.000 1.005 61 L CA 0.137 54.905 54.840 -0.120 0.000 0.818 61 L CB 2.084 43.835 42.059 -0.514 0.000 1.259 61 L HN 0.513 nan 8.230 nan 0.000 0.418 62 T N 4.478 118.953 114.554 -0.130 0.000 2.824 62 T HA 0.821 5.166 4.350 -0.008 0.000 0.282 62 T C -0.687 173.917 174.700 -0.160 0.000 0.993 62 T CA -0.320 61.704 62.100 -0.126 0.000 0.967 62 T CB 1.526 70.395 68.868 0.001 0.000 0.960 62 T HN 0.805 nan 8.240 nan 0.000 0.441 63 A N 4.048 126.695 122.820 -0.288 0.000 2.375 63 A HA 0.712 5.027 4.320 -0.008 0.000 0.291 63 A C -0.562 176.878 177.584 -0.240 0.000 1.160 63 A CA -0.879 50.863 52.037 -0.492 0.000 0.747 63 A CB 0.559 18.933 19.000 -1.043 0.000 1.170 63 A HN 0.673 nan 8.150 nan 0.000 0.458 64 N N 1.600 120.341 118.700 0.068 0.000 2.361 64 N HA 0.573 5.308 4.740 -0.008 0.000 0.302 64 N C -0.966 174.722 175.510 0.297 0.000 1.074 64 N CA -0.282 52.867 53.050 0.164 0.000 0.850 64 N CB 1.913 40.463 38.487 0.105 0.000 1.228 64 N HN 0.581 nan 8.380 nan 0.000 0.491 65 I N 1.784 122.487 120.570 0.222 0.000 2.377 65 I HA 0.385 4.550 4.170 -0.008 0.000 0.293 65 I C 0.321 176.474 176.117 0.060 0.000 0.987 65 I CA -0.543 60.827 61.300 0.116 0.000 1.185 65 I CB 1.224 39.283 38.000 0.097 0.000 1.341 65 I HN 0.185 nan 8.210 nan 0.000 0.455 66 R N 3.349 123.866 120.500 0.029 0.000 2.740 66 R HA 0.722 5.057 4.340 -0.008 0.000 0.282 66 R C -0.619 175.696 176.300 0.024 0.000 0.969 66 R CA -0.709 55.401 56.100 0.016 0.000 0.918 66 R CB 2.440 32.744 30.300 0.008 0.000 1.175 66 R HN 0.731 nan 8.270 nan 0.000 0.464 67 T N -1.788 112.787 114.554 0.036 0.000 2.865 67 T HA 0.908 5.253 4.350 -0.008 0.000 0.294 67 T C -0.075 174.673 174.700 0.081 0.000 1.119 67 T CA -0.712 61.428 62.100 0.067 0.000 1.007 67 T CB 2.432 71.336 68.868 0.061 0.000 1.225 67 T HN 0.805 nan 8.240 nan 0.000 0.515 68 G N -0.284 108.590 108.800 0.123 0.000 2.328 68 G HA2 0.358 4.313 3.960 -0.008 0.000 0.299 68 G HA3 0.358 4.313 3.960 -0.008 0.000 0.299 68 G C -1.396 173.595 174.900 0.153 0.000 1.435 68 G CA -0.999 44.178 45.100 0.127 0.000 0.865 68 G HN 0.943 nan 8.290 nan 0.000 0.601 69 E N 0.233 120.465 120.200 0.053 0.000 2.608 69 E HA 0.127 4.472 4.350 -0.008 0.000 0.259 69 E C 0.588 177.107 176.600 -0.134 0.000 0.951 69 E CA 0.671 56.980 56.400 -0.153 0.000 0.945 69 E CB 0.041 29.559 29.700 -0.305 0.000 0.916 69 E HN 0.687 nan 8.360 nan 0.000 0.477 70 H N 0.740 119.776 119.070 -0.057 0.000 3.642 70 H HA -0.203 4.348 4.556 -0.008 0.000 0.185 70 H C -0.804 174.209 175.328 -0.525 0.000 0.992 70 H CA 1.346 57.220 56.048 -0.290 0.000 1.216 70 H CB -1.892 27.628 29.762 -0.403 0.000 1.055 70 H HN 0.339 nan 8.280 nan 0.000 0.351 71 F N 0.125 120.112 119.950 0.060 0.000 2.480 71 F HA 0.329 4.852 4.527 -0.006 0.000 0.329 71 F C 1.722 177.553 175.800 0.053 0.000 1.091 71 F CA -0.720 57.305 58.000 0.042 0.000 0.972 71 F CB 1.174 40.178 39.000 0.007 0.000 1.150 71 F HN -0.176 nan 8.300 nan 0.000 0.467 72 L N 1.332 122.704 121.223 0.248 0.000 2.005 72 L HA -0.031 4.305 4.340 -0.008 0.000 0.207 72 L C 0.486 177.461 176.870 0.175 0.000 1.072 72 L CA 1.361 56.310 54.840 0.182 0.000 0.744 72 L CB -0.107 42.060 42.059 0.179 0.000 0.895 72 L HN 0.672 nan 8.230 nan 0.000 0.433 73 K N -1.654 118.870 120.400 0.206 0.000 2.642 73 K HA 0.593 4.908 4.320 -0.008 0.000 0.290 73 K C -1.741 174.922 176.600 0.105 0.000 1.006 73 K CA -0.749 55.598 56.287 0.101 0.000 0.869 73 K CB 1.615 34.096 32.500 -0.032 0.000 1.499 73 K HN -0.174 nan 8.250 nan 0.000 0.403 74 A N 1.820 124.642 122.820 0.003 0.000 2.330 74 A HA 0.696 5.012 4.320 -0.008 0.000 0.313 74 A C -1.086 176.465 177.584 -0.056 0.000 1.124 74 A CA -0.957 51.064 52.037 -0.027 0.000 0.774 74 A CB 0.844 19.794 19.000 -0.082 0.000 1.198 74 A HN 0.763 nan 8.150 nan 0.000 0.465 75 R N 1.636 122.051 120.500 -0.142 0.000 2.387 75 R HA 0.663 4.998 4.340 -0.008 0.000 0.314 75 R C -0.615 175.575 176.300 -0.184 0.000 0.958 75 R CA -0.471 55.449 56.100 -0.300 0.000 0.846 75 R CB 1.392 31.171 30.300 -0.869 0.000 1.147 75 R HN 0.626 nan 8.270 nan 0.000 0.447 76 E N 2.923 123.161 120.200 0.064 0.000 2.185 76 E HA 0.538 4.884 4.350 -0.008 0.000 0.261 76 E C -1.367 175.310 176.600 0.129 0.000 0.879 76 E CA -0.972 55.430 56.400 0.003 0.000 0.756 76 E CB 1.554 31.319 29.700 0.109 0.000 1.152 76 E HN 0.817 nan 8.360 nan 0.000 0.416 77 A N 4.779 127.602 122.820 0.004 0.000 2.318 77 A HA 0.409 4.724 4.320 -0.008 0.000 0.324 77 A C -1.407 176.208 177.584 0.052 0.000 1.170 77 A CA -0.562 51.546 52.037 0.119 0.000 0.810 77 A CB 0.746 19.954 19.000 0.347 0.000 1.198 77 A HN 0.838 nan 8.150 nan 0.000 0.484 78 H N 2.344 121.430 119.070 0.027 0.000 2.906 78 H HA 0.578 5.130 4.556 -0.008 0.000 0.324 78 H C -1.482 173.900 175.328 0.090 0.000 0.973 78 H CA -0.645 55.475 56.048 0.120 0.000 1.321 78 H CB 0.808 30.712 29.762 0.238 0.000 1.535 78 H HN 0.587 nan 8.280 nan 0.000 0.518 79 I N 6.117 126.850 120.570 0.272 0.000 2.389 79 I HA 0.285 4.450 4.170 -0.008 0.000 0.288 79 I C -0.758 175.449 176.117 0.150 0.000 0.999 79 I CA -0.901 60.498 61.300 0.165 0.000 1.129 79 I CB 1.854 39.987 38.000 0.222 0.000 1.288 79 I HN 0.249 nan 8.210 nan 0.000 0.444 80 V N 5.342 125.301 119.914 0.074 0.000 2.577 80 V HA 0.447 4.563 4.120 -0.008 0.000 0.303 80 V C -0.815 175.337 176.094 0.096 0.000 1.042 80 V CA -0.437 61.893 62.300 0.050 0.000 0.872 80 V CB 1.996 33.765 31.823 -0.090 0.000 0.998 80 V HN 0.885 nan 8.190 nan 0.000 0.423 81 D N 4.696 125.166 120.400 0.117 0.000 2.714 81 D HA 0.550 5.185 4.640 -0.008 0.000 0.278 81 D C -2.384 173.958 176.300 0.070 0.000 1.102 81 D CA -1.889 52.162 54.000 0.086 0.000 1.108 81 D CB 1.354 42.208 40.800 0.090 0.000 1.444 81 D HN 0.156 nan 8.370 nan 0.000 0.568 82 P HA -0.014 nan 4.420 nan 0.000 0.218 82 P C 0.185 177.518 177.300 0.054 0.000 1.148 82 P CA 1.444 64.569 63.100 0.041 0.000 0.822 82 P CB 0.031 31.747 31.700 0.028 0.000 0.784 83 N N -1.977 116.771 118.700 0.080 0.000 2.282 83 N HA 0.039 4.775 4.740 -0.008 0.000 0.185 83 N C -0.072 175.514 175.510 0.127 0.000 1.099 83 N CA -0.011 53.097 53.050 0.097 0.000 0.878 83 N CB 0.296 38.850 38.487 0.110 0.000 0.993 83 N HN 0.102 nan 8.380 nan 0.000 0.481 84 S N -0.633 115.154 115.700 0.145 0.000 2.570 84 S HA 0.518 4.983 4.470 -0.008 0.000 0.286 84 S C -1.698 172.993 174.600 0.151 0.000 1.099 84 S CA -0.894 57.406 58.200 0.167 0.000 0.913 84 S CB 2.779 66.126 63.200 0.245 0.000 1.085 84 S HN -0.052 nan 8.310 nan 0.000 0.480 85 D N 1.223 121.722 120.400 0.164 0.000 2.375 85 D HA 0.399 5.034 4.640 -0.008 0.000 0.241 85 D C -1.393 175.152 176.300 0.408 0.000 1.361 85 D CA -0.199 53.971 54.000 0.284 0.000 0.995 85 D CB 0.790 41.739 40.800 0.249 0.000 1.312 85 D HN 0.672 nan 8.370 nan 0.000 0.576 86 I N 3.548 124.308 120.570 0.318 0.000 2.389 86 I HA 0.291 4.456 4.170 -0.008 0.000 0.288 86 I C -1.162 175.064 176.117 0.183 0.000 0.999 86 I CA -1.091 60.285 61.300 0.127 0.000 1.129 86 I CB 1.844 39.834 38.000 -0.017 0.000 1.288 86 I HN 0.297 nan 8.210 nan 0.000 0.444 87 Y N 7.538 127.666 120.300 -0.287 0.000 2.338 87 Y HA 0.422 4.967 4.550 -0.008 0.000 0.328 87 Y C -0.707 174.986 175.900 -0.346 0.000 0.965 87 Y CA -0.657 57.208 58.100 -0.392 0.000 1.208 87 Y CB 0.943 38.966 38.460 -0.729 0.000 1.132 87 Y HN 0.496 nan 8.280 nan 0.000 0.469 88 N N 4.647 123.001 118.700 -0.578 0.000 2.448 88 N HA 0.413 5.148 4.740 -0.008 0.000 0.279 88 N C -1.772 173.426 175.510 -0.521 0.000 1.025 88 N CA -0.071 52.729 53.050 -0.418 0.000 0.898 88 N CB 1.684 40.050 38.487 -0.201 0.000 1.303 88 N HN 0.666 nan 8.380 nan 0.000 0.495 89 T N 4.009 118.278 114.554 -0.476 0.000 2.952 89 T HA 0.533 4.879 4.350 -0.008 0.000 0.305 89 T C -0.325 174.206 174.700 -0.282 0.000 1.064 89 T CA -0.387 61.480 62.100 -0.389 0.000 1.008 89 T CB 1.089 69.719 68.868 -0.397 0.000 1.078 89 T HN 0.343 nan 8.240 nan 0.000 0.459 90 I N 3.309 123.728 120.570 -0.251 0.000 2.466 90 I HA 0.380 4.545 4.170 -0.008 0.000 0.289 90 I C -1.216 174.753 176.117 -0.246 0.000 1.026 90 I CA -1.017 60.104 61.300 -0.299 0.000 1.078 90 I CB 1.895 39.681 38.000 -0.357 0.000 1.249 90 I HN 0.283 nan 8.210 nan 0.000 0.429 91 L N 7.143 128.223 121.223 -0.238 0.000 2.265 91 L HA 0.311 4.646 4.340 -0.008 0.000 0.288 91 L C -0.855 175.957 176.870 -0.097 0.000 1.058 91 L CA -0.129 54.642 54.840 -0.116 0.000 0.809 91 L CB 0.090 42.113 42.059 -0.061 0.000 1.179 91 L HN 0.315 nan 8.230 nan 0.000 0.429 92 Y N 5.355 125.666 120.300 0.018 0.000 2.417 92 Y HA 0.380 4.925 4.550 -0.009 0.000 0.336 92 Y C -1.897 174.085 175.900 0.137 0.000 0.961 92 Y CA -2.276 55.740 58.100 -0.141 0.000 1.215 92 Y CB 0.835 39.105 38.460 -0.316 0.000 1.120 92 Y HN 0.477 nan 8.280 nan 0.000 0.499 93 P HA 0.076 nan 4.420 nan 0.000 0.274 93 P C -0.566 176.802 177.300 0.113 0.000 1.237 93 P CA -0.547 62.580 63.100 0.045 0.000 0.793 93 P CB 1.259 32.907 31.700 -0.087 0.000 0.977 94 K N 0.273 120.666 120.400 -0.011 0.000 2.455 94 K HA 0.113 4.428 4.320 -0.008 0.000 0.269 94 K C 0.998 177.610 176.600 0.021 0.000 0.972 94 K CA 0.469 56.776 56.287 0.033 0.000 0.938 94 K CB -0.076 32.420 32.500 -0.006 0.000 0.931 94 K HN 0.557 nan 8.250 nan 0.000 0.507 95 T N -2.335 112.224 114.554 0.008 0.000 2.862 95 T HA 0.506 4.852 4.350 -0.008 0.000 0.276 95 T C 1.031 175.687 174.700 -0.073 0.000 0.974 95 T CA -0.092 61.975 62.100 -0.056 0.000 0.966 95 T CB 1.519 70.320 68.868 -0.113 0.000 1.072 95 T HN 0.789 nan 8.240 nan 0.000 0.538 96 G N -0.606 108.139 108.800 -0.093 0.000 2.184 96 G HA2 0.044 3.999 3.960 -0.008 0.000 0.206 96 G HA3 0.044 3.999 3.960 -0.008 0.000 0.206 96 G C 0.503 175.356 174.900 -0.078 0.000 0.995 96 G CA 0.007 45.059 45.100 -0.079 0.000 0.651 96 G HN 1.526 nan 8.290 nan 0.000 0.511 97 A N -0.091 122.676 122.820 -0.087 0.000 2.603 97 A HA 0.588 4.903 4.320 -0.008 0.000 0.277 97 A C 0.870 178.414 177.584 -0.067 0.000 1.158 97 A CA 1.539 53.528 52.037 -0.080 0.000 0.962 97 A CB 0.190 19.130 19.000 -0.100 0.000 1.189 97 A HN 1.232 nan 8.150 nan 0.000 0.552 98 D N -0.556 119.793 120.400 -0.084 0.000 2.811 98 D HA -0.153 4.482 4.640 -0.008 0.000 0.231 98 D C -0.265 175.987 176.300 -0.080 0.000 1.157 98 D CA 0.700 54.661 54.000 -0.066 0.000 0.716 98 D CB -1.661 39.140 40.800 0.002 0.000 1.077 98 D HN 0.508 nan 8.370 nan 0.000 0.428 99 L N 0.062 121.200 121.223 -0.142 0.000 2.417 99 L HA 0.402 4.737 4.340 -0.008 0.000 0.268 99 L C -1.397 175.285 176.870 -0.313 0.000 1.158 99 L CA -1.572 53.176 54.840 -0.153 0.000 0.819 99 L CB 0.396 42.398 42.059 -0.095 0.000 1.112 99 L HN 0.006 nan 8.230 nan 0.000 0.458 100 P HA 0.088 nan 4.420 nan 0.000 0.274 100 P C -0.642 176.608 177.300 -0.084 0.000 1.237 100 P CA -0.618 62.258 63.100 -0.374 0.000 0.793 100 P CB 0.702 32.151 31.700 -0.418 0.000 0.977 101 C N 1.231 120.375 119.300 -0.259 0.000 2.649 101 C HA 0.301 4.756 4.460 -0.008 0.000 0.377 101 C C 0.594 175.435 174.990 -0.249 0.000 1.321 101 C CA 0.065 58.909 59.018 -0.290 0.000 2.368 101 C CB -1.100 26.201 27.740 -0.732 0.000 2.597 101 C HN 0.508 nan 8.230 nan 0.000 0.678 102 F N 1.148 120.782 119.950 -0.526 0.000 2.402 102 F HA 0.605 5.127 4.527 -0.008 0.000 0.355 102 F C 0.336 175.904 175.800 -0.386 0.000 1.123 102 F CA -0.385 57.238 58.000 -0.628 0.000 1.021 102 F CB 0.544 38.912 39.000 -1.053 0.000 1.160 102 F HN 0.624 nan 8.300 nan 0.000 0.451 103 G N 7.437 115.708 108.800 -0.883 0.000 2.495 103 G HA2 0.645 4.601 3.960 -0.008 0.000 0.318 103 G HA3 0.645 4.601 3.960 -0.008 0.000 0.318 103 G C -1.425 173.088 174.900 -0.645 0.000 1.257 103 G CA -0.994 43.741 45.100 -0.609 0.000 0.962 103 G HN 0.762 nan 8.290 nan 0.000 0.483 104 M N 0.830 120.188 119.600 -0.402 0.000 2.446 104 M HA 0.619 5.094 4.480 -0.008 0.000 0.294 104 M C -2.129 174.032 176.300 -0.232 0.000 1.158 104 M CA -1.065 54.088 55.300 -0.246 0.000 0.899 104 M CB 2.777 35.293 32.600 -0.140 0.000 1.687 104 M HN 0.362 nan 8.290 nan 0.000 0.455 105 N N 3.659 122.225 118.700 -0.223 0.000 2.576 105 N HA 0.530 5.265 4.740 -0.008 0.000 0.269 105 N C -2.177 173.097 175.510 -0.393 0.000 1.058 105 N CA -0.360 52.534 53.050 -0.259 0.000 0.860 105 N CB 1.310 39.712 38.487 -0.142 0.000 1.249 105 N HN 0.875 nan 8.380 nan 0.000 0.525 106 L N 3.368 124.213 121.223 -0.629 0.000 2.264 106 L HA 0.542 4.878 4.340 -0.008 0.000 0.287 106 L C -0.100 176.299 176.870 -0.784 0.000 1.039 106 L CA -0.211 53.940 54.840 -1.148 0.000 0.829 106 L CB 0.740 41.394 42.059 -2.343 0.000 1.211 106 L HN 0.326 nan 8.230 nan 0.000 0.427 107 M N 4.328 123.696 119.600 -0.386 0.000 2.043 107 M HA 0.313 4.789 4.480 -0.008 0.000 0.322 107 M C -0.349 175.782 176.300 -0.282 0.000 0.962 107 M CA -0.295 54.771 55.300 -0.391 0.000 0.927 107 M CB 1.861 34.007 32.600 -0.758 0.000 1.466 107 M HN 0.353 nan 8.290 nan 0.000 0.412 108 K N 2.912 123.329 120.400 0.029 0.000 2.285 108 K HA 0.301 4.616 4.320 -0.008 0.000 0.286 108 K C -0.549 175.966 176.600 -0.141 0.000 1.072 108 K CA -0.059 56.215 56.287 -0.023 0.000 0.913 108 K CB 0.637 33.162 32.500 0.042 0.000 1.067 108 K HN 0.604 nan 8.250 nan 0.000 0.479 109 F N 1.384 121.413 119.950 0.132 0.000 2.317 109 F HA -0.012 4.510 4.527 -0.008 0.000 0.290 109 F C 1.137 176.996 175.800 0.098 0.000 1.075 109 F CA -0.019 58.045 58.000 0.107 0.000 1.380 109 F CB 0.601 39.664 39.000 0.105 0.000 1.093 109 F HN 0.589 nan 8.300 nan 0.000 0.524 110 S N -1.063 114.795 115.700 0.264 0.000 2.840 110 S HA 0.197 4.662 4.470 -0.008 0.000 0.307 110 S C -0.311 174.354 174.600 0.109 0.000 1.180 110 S CA -0.409 57.890 58.200 0.165 0.000 0.846 110 S CB 1.080 64.369 63.200 0.148 0.000 1.233 110 S HN 0.121 nan 8.310 nan 0.000 0.548 111 D N -0.105 120.341 120.400 0.075 0.000 2.363 111 D HA 0.021 4.657 4.640 -0.008 0.000 0.226 111 D C 1.007 177.335 176.300 0.048 0.000 1.020 111 D CA 0.390 54.417 54.000 0.044 0.000 0.892 111 D CB -0.293 40.525 40.800 0.030 0.000 0.900 111 D HN 0.747 nan 8.370 nan 0.000 0.531 112 K N -0.620 119.824 120.400 0.073 0.000 2.399 112 K HA 0.132 4.447 4.320 -0.008 0.000 0.196 112 K C 0.724 177.387 176.600 0.105 0.000 1.103 112 K CA -0.337 55.995 56.287 0.075 0.000 0.986 112 K CB 0.771 33.313 32.500 0.070 0.000 0.952 112 K HN -0.108 nan 8.250 nan 0.000 0.541 113 K N 1.921 122.407 120.400 0.143 0.000 2.502 113 K HA 0.320 4.635 4.320 -0.008 0.000 0.254 113 K C -1.740 174.995 176.600 0.226 0.000 0.947 113 K CA -0.558 55.855 56.287 0.210 0.000 0.834 113 K CB 2.091 34.747 32.500 0.260 0.000 1.112 113 K HN -0.074 nan 8.250 nan 0.000 0.427 114 V N 5.851 125.889 119.914 0.207 0.000 2.735 114 V HA 0.531 4.646 4.120 -0.008 0.000 0.310 114 V C -0.382 175.815 176.094 0.172 0.000 1.061 114 V CA -0.863 61.531 62.300 0.156 0.000 0.913 114 V CB 2.027 33.935 31.823 0.143 0.000 1.005 114 V HN 0.674 nan 8.190 nan 0.000 0.428 115 I N 5.003 125.604 120.570 0.050 0.000 2.406 115 I HA 0.521 4.686 4.170 -0.008 0.000 0.290 115 I C -0.823 175.181 176.117 -0.188 0.000 0.999 115 I CA -0.440 60.793 61.300 -0.111 0.000 1.124 115 I CB 1.973 39.949 38.000 -0.039 0.000 1.289 115 I HN 0.400 nan 8.210 nan 0.000 0.441 116 I N 6.773 127.185 120.570 -0.264 0.000 2.362 116 I HA 0.430 4.595 4.170 -0.008 0.000 0.289 116 I C -0.724 175.192 176.117 -0.334 0.000 0.994 116 I CA -0.661 60.489 61.300 -0.250 0.000 1.158 116 I CB 1.794 39.740 38.000 -0.089 0.000 1.315 116 I HN 0.201 nan 8.210 nan 0.000 0.451 117 V N 7.424 127.167 119.914 -0.285 0.000 2.638 117 V HA 0.568 4.684 4.120 -0.008 0.000 0.306 117 V C -0.737 175.269 176.094 -0.145 0.000 1.052 117 V CA -0.677 61.443 62.300 -0.301 0.000 0.885 117 V CB 1.535 33.208 31.823 -0.249 0.000 0.999 117 V HN 0.580 nan 8.190 nan 0.000 0.424 118 F N 1.319 121.185 119.950 -0.140 0.000 2.631 118 F HA 0.993 5.515 4.527 -0.008 0.000 0.308 118 F C -1.014 174.672 175.800 -0.190 0.000 1.097 118 F CA -0.801 57.048 58.000 -0.251 0.000 0.952 118 F CB 2.062 40.938 39.000 -0.206 0.000 1.307 118 F HN 0.457 nan 8.300 nan 0.000 0.450 119 D N 0.286 120.610 120.400 -0.126 0.000 2.742 119 D HA 0.365 5.000 4.640 -0.008 0.000 0.262 119 D C -1.924 174.270 176.300 -0.177 0.000 1.240 119 D CA -0.652 53.356 54.000 0.013 0.000 0.752 119 D CB 1.673 42.587 40.800 0.190 0.000 1.290 119 D HN 0.372 nan 8.370 nan 0.000 0.420 120 F N 1.512 121.665 119.950 0.338 0.000 2.444 120 F HA 0.334 4.857 4.527 -0.007 0.000 0.360 120 F C 0.821 176.624 175.800 0.006 0.000 1.106 120 F CA -0.092 58.018 58.000 0.182 0.000 1.170 120 F CB 0.843 40.067 39.000 0.374 0.000 1.113 120 F HN -0.033 nan 8.300 nan 0.000 0.521 121 Q N 3.240 122.981 119.800 -0.099 0.000 2.400 121 Q HA 0.150 4.485 4.340 -0.008 0.000 0.255 121 Q C -0.468 175.319 176.000 -0.355 0.000 1.008 121 Q CA -0.499 55.129 55.803 -0.291 0.000 0.841 121 Q CB 1.353 29.778 28.738 -0.523 0.000 1.220 121 Q HN 0.545 nan 8.270 nan 0.000 0.474 122 H N 4.890 123.838 119.070 -0.202 0.000 2.610 122 H HA 0.101 4.652 4.556 -0.009 0.000 0.336 122 H C -1.648 173.663 175.328 -0.028 0.000 1.087 122 H CA -1.785 54.169 56.048 -0.156 0.000 1.405 122 H CB 1.500 31.256 29.762 -0.009 0.000 1.460 122 H HN 0.432 nan 8.280 nan 0.000 0.538 123 P HA -0.043 nan 4.420 nan 0.000 0.229 123 P C 0.047 177.520 177.300 0.290 0.000 1.160 123 P CA 0.675 63.786 63.100 0.017 0.000 0.777 123 P CB 0.493 32.084 31.700 -0.181 0.000 0.814 124 R N 1.151 121.891 120.500 0.400 0.000 2.298 124 R HA 0.191 4.526 4.340 -0.008 0.000 0.310 124 R C 0.402 176.792 176.300 0.149 0.000 1.068 124 R CA -0.419 55.833 56.100 0.253 0.000 0.957 124 R CB 0.311 30.695 30.300 0.140 0.000 1.003 124 R HN 0.010 nan 8.270 nan 0.000 0.454 125 E N 2.936 123.195 120.200 0.100 0.000 2.414 125 E HA -0.106 4.240 4.350 -0.008 0.000 0.263 125 E C -0.223 176.324 176.600 -0.088 0.000 1.000 125 E CA 0.450 56.801 56.400 -0.083 0.000 0.914 125 E CB 0.339 30.081 29.700 0.070 0.000 0.948 125 E HN 0.363 nan 8.360 nan 0.000 0.444 126 K N 2.056 122.340 120.400 -0.193 0.000 3.274 126 K HA -0.287 4.028 4.320 -0.008 0.000 0.300 126 K C -0.836 175.768 176.600 0.006 0.000 1.230 126 K CA 0.810 57.053 56.287 -0.074 0.000 0.884 126 K CB -2.013 30.479 32.500 -0.013 0.000 1.242 126 K HN 0.628 nan 8.250 nan 0.000 0.467 127 Y N 1.163 121.384 120.300 -0.131 0.000 2.350 127 Y HA 0.394 4.940 4.550 -0.006 0.000 0.340 127 Y C -0.087 175.771 175.900 -0.070 0.000 1.006 127 Y CA -1.504 56.528 58.100 -0.112 0.000 1.166 127 Y CB 0.716 39.064 38.460 -0.187 0.000 1.168 127 Y HN 0.117 nan 8.280 nan 0.000 0.502 128 L N 8.984 129.847 121.223 -0.600 0.000 2.295 128 L HA 0.341 4.676 4.340 -0.008 0.000 0.288 128 L C -1.302 175.156 176.870 -0.686 0.000 1.079 128 L CA -0.038 54.534 54.840 -0.446 0.000 0.830 128 L CB -0.551 41.363 42.059 -0.241 0.000 1.200 128 L HN 0.620 nan 8.230 nan 0.000 0.438 129 F N 4.993 124.609 119.950 -0.556 0.000 2.399 129 F HA 0.762 5.284 4.527 -0.009 0.000 0.328 129 F C 0.139 175.865 175.800 -0.123 0.000 1.084 129 F CA 0.225 58.005 58.000 -0.367 0.000 1.053 129 F CB 1.470 40.433 39.000 -0.063 0.000 1.209 129 F HN 0.651 nan 8.300 nan 0.000 0.502 130 S N 2.882 118.028 115.700 -0.924 0.000 2.596 130 S HA 0.780 5.245 4.470 -0.008 0.000 0.270 130 S C -1.960 172.131 174.600 -0.848 0.000 1.155 130 S CA -0.921 56.903 58.200 -0.627 0.000 0.827 130 S CB 1.446 64.471 63.200 -0.290 0.000 1.130 130 S HN 0.578 nan 8.310 nan 0.000 0.467 131 V N 1.911 121.548 119.914 -0.460 0.000 2.444 131 V HA 0.468 4.583 4.120 -0.008 0.000 0.294 131 V C -0.675 175.300 176.094 -0.200 0.000 1.022 131 V CA -0.573 61.503 62.300 -0.372 0.000 0.850 131 V CB 1.507 33.133 31.823 -0.328 0.000 0.992 131 V HN 1.000 nan 8.190 nan 0.000 0.426 132 D N 3.093 123.394 120.400 -0.165 0.000 2.382 132 D HA 0.480 5.115 4.640 -0.008 0.000 0.245 132 D C 1.145 177.406 176.300 -0.064 0.000 1.120 132 D CA 1.806 55.748 54.000 -0.097 0.000 0.890 132 D CB 1.540 42.291 40.800 -0.081 0.000 1.201 132 D HN 0.926 nan 8.370 nan 0.000 0.433 133 G N 2.229 111.011 108.800 -0.030 0.000 2.213 133 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.236 133 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.236 133 G C 0.333 175.245 174.900 0.019 0.000 0.991 133 G CA 0.156 45.253 45.100 -0.005 0.000 0.629 133 G HN 0.467 nan 8.290 nan 0.000 0.517 134 L N 1.277 122.505 121.223 0.008 0.000 2.399 134 L HA 0.496 4.832 4.340 -0.008 0.000 0.265 134 L C -1.738 175.222 176.870 0.150 0.000 1.089 134 L CA -2.209 52.660 54.840 0.049 0.000 0.802 134 L CB 0.879 42.886 42.059 -0.087 0.000 1.180 134 L HN -0.116 nan 8.230 nan 0.000 0.454 135 P HA 0.076 nan 4.420 nan 0.000 0.267 135 P C -1.150 176.302 177.300 0.254 0.000 1.200 135 P CA 0.023 63.298 63.100 0.293 0.000 0.772 135 P CB 0.464 32.432 31.700 0.447 0.000 0.855 136 E N 1.261 121.565 120.200 0.173 0.000 2.195 136 E HA 0.398 4.743 4.350 -0.008 0.000 0.271 136 E C -0.982 175.690 176.600 0.120 0.000 0.923 136 E CA -0.552 55.932 56.400 0.139 0.000 0.790 136 E CB 1.642 31.395 29.700 0.089 0.000 1.155 136 E HN 0.339 nan 8.360 nan 0.000 0.402 137 D N 2.045 122.518 120.400 0.122 0.000 2.479 137 D HA 0.086 4.721 4.640 -0.008 0.000 0.246 137 D C -0.902 175.467 176.300 0.114 0.000 1.336 137 D CA -0.506 53.560 54.000 0.110 0.000 0.967 137 D CB 0.942 41.814 40.800 0.120 0.000 1.275 137 D HN 0.431 nan 8.370 nan 0.000 0.577 138 D N 1.379 121.820 120.400 0.069 0.000 2.342 138 D HA 0.225 4.860 4.640 -0.008 0.000 0.221 138 D C 1.014 177.311 176.300 -0.004 0.000 1.101 138 D CA -0.485 53.541 54.000 0.045 0.000 0.837 138 D CB 0.215 41.031 40.800 0.026 0.000 0.938 138 D HN 0.316 nan 8.370 nan 0.000 0.508 139 G N 0.118 108.893 108.800 -0.041 0.000 2.636 139 G HA2 0.292 4.247 3.960 -0.008 0.000 0.246 139 G HA3 0.292 4.247 3.960 -0.008 0.000 0.246 139 G C -0.431 174.279 174.900 -0.317 0.000 1.216 139 G CA -0.707 44.261 45.100 -0.220 0.000 0.854 139 G HN 0.199 nan 8.290 nan 0.000 0.572 140 K N -0.037 120.127 120.400 -0.393 0.000 2.206 140 K HA 0.536 4.852 4.320 -0.008 0.000 0.264 140 K C -1.320 175.015 176.600 -0.441 0.000 0.967 140 K CA -0.519 55.603 56.287 -0.275 0.000 0.844 140 K CB 0.717 33.135 32.500 -0.137 0.000 1.099 140 K HN 0.465 nan 8.250 nan 0.000 0.441 141 Y N 1.395 121.678 120.300 -0.028 0.000 2.587 141 Y HA 0.476 5.021 4.550 -0.008 0.000 0.337 141 Y C 0.807 176.667 175.900 -0.066 0.000 1.065 141 Y CA -0.970 57.114 58.100 -0.026 0.000 1.126 141 Y CB 1.124 39.580 38.460 -0.008 0.000 1.279 141 Y HN 0.392 nan 8.280 nan 0.000 0.489 142 R N 0.362 120.874 120.500 0.020 0.000 2.873 142 R HA -0.048 4.287 4.340 -0.008 0.000 0.267 142 R C -0.028 176.084 176.300 -0.312 0.000 1.009 142 R CA 1.012 56.874 56.100 -0.396 0.000 1.152 142 R CB -0.123 29.656 30.300 -0.868 0.000 1.047 142 R HN 0.864 nan 8.270 nan 0.000 0.470 143 F N -2.646 117.185 119.950 -0.199 0.000 2.621 143 F HA -0.384 4.139 4.527 -0.008 0.000 0.611 143 F C 0.540 176.016 175.800 -0.541 0.000 0.495 143 F CA 1.333 59.037 58.000 -0.493 0.000 0.699 143 F CB -1.576 36.920 39.000 -0.840 0.000 1.600 143 F HN 0.367 nan 8.300 nan 0.000 0.255 144 F N 0.631 120.672 119.950 0.152 0.000 2.470 144 F HA 0.448 4.970 4.527 -0.008 0.000 0.329 144 F C 0.500 176.413 175.800 0.188 0.000 1.072 144 F CA -1.031 57.070 58.000 0.168 0.000 0.989 144 F CB 1.103 40.195 39.000 0.154 0.000 1.193 144 F HN -0.110 nan 8.300 nan 0.000 0.481 145 E N 3.124 123.669 120.200 0.575 0.000 2.130 145 E HA 0.205 4.550 4.350 -0.008 0.000 0.284 145 E C -0.748 176.089 176.600 0.395 0.000 1.018 145 E CA -0.861 55.783 56.400 0.406 0.000 0.817 145 E CB 0.649 30.605 29.700 0.426 0.000 1.078 145 E HN 0.412 nan 8.360 nan 0.000 0.396 146 M N 2.914 122.663 119.600 0.248 0.000 2.238 146 M HA 0.182 4.658 4.480 -0.008 0.000 0.347 146 M C 1.213 177.623 176.300 0.184 0.000 1.173 146 M CA 0.825 56.259 55.300 0.223 0.000 1.147 146 M CB 0.369 33.061 32.600 0.153 0.000 1.547 146 M HN 0.941 nan 8.290 nan 0.000 0.455 147 G N 2.916 111.831 108.800 0.191 0.000 2.217 147 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.246 147 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.246 147 G C 0.154 175.068 174.900 0.023 0.000 0.990 147 G CA 0.095 45.250 45.100 0.091 0.000 0.627 147 G HN 0.645 nan 8.290 nan 0.000 0.522 148 N N 0.737 119.455 118.700 0.030 0.000 2.626 148 N HA 0.453 5.188 4.740 -0.008 0.000 0.242 148 N C 0.888 176.189 175.510 -0.349 0.000 1.005 148 N CA -0.282 52.626 53.050 -0.238 0.000 0.905 148 N CB -0.196 38.190 38.487 -0.167 0.000 1.128 148 N HN 0.326 nan 8.380 nan 0.000 0.512 149 H N 0.381 119.381 119.070 -0.116 0.000 3.366 149 H HA -0.236 4.315 4.556 -0.008 0.000 0.233 149 H C -0.819 174.288 175.328 -0.368 0.000 1.102 149 H CA 1.120 57.053 56.048 -0.192 0.000 1.184 149 H CB -1.811 27.822 29.762 -0.215 0.000 1.216 149 H HN 0.383 nan 8.280 nan 0.000 0.317 150 F N 0.183 120.213 119.950 0.133 0.000 2.563 150 F HA 0.459 4.981 4.527 -0.007 0.000 0.316 150 F C 0.719 176.611 175.800 0.154 0.000 1.076 150 F CA -0.204 57.883 58.000 0.145 0.000 0.921 150 F CB 1.835 40.916 39.000 0.135 0.000 1.209 150 F HN 0.049 nan 8.300 nan 0.000 0.462 151 S N 0.989 116.925 115.700 0.394 0.000 2.758 151 S HA 0.421 4.886 4.470 -0.008 0.000 0.292 151 S C 0.825 175.577 174.600 0.255 0.000 1.131 151 S CA -0.688 57.713 58.200 0.334 0.000 0.997 151 S CB 1.577 65.084 63.200 0.512 0.000 1.111 151 S HN 0.715 nan 8.310 nan 0.000 0.552 152 K N 0.238 120.734 120.400 0.160 0.000 2.280 152 K HA -0.018 4.297 4.320 -0.008 0.000 0.202 152 K C 0.733 177.438 176.600 0.174 0.000 1.047 152 K CA 1.493 57.850 56.287 0.118 0.000 0.942 152 K CB -0.431 32.090 32.500 0.035 0.000 0.739 152 K HN 0.666 nan 8.250 nan 0.000 0.457 153 N N 0.407 119.260 118.700 0.255 0.000 2.276 153 N HA 0.110 4.845 4.740 -0.008 0.000 0.212 153 N C -0.128 175.639 175.510 0.428 0.000 1.127 153 N CA -0.197 53.062 53.050 0.348 0.000 0.834 153 N CB 0.385 39.097 38.487 0.376 0.000 1.014 153 N HN 0.126 nan 8.380 nan 0.000 0.491 154 I N 1.212 121.969 120.570 0.313 0.000 2.826 154 I HA -0.135 4.031 4.170 -0.008 0.000 0.295 154 I C -0.707 175.446 176.117 0.060 0.000 1.213 154 I CA 0.446 61.870 61.300 0.207 0.000 1.436 154 I CB 0.267 38.359 38.000 0.152 0.000 1.348 154 I HN 0.034 nan 8.210 nan 0.000 0.570 155 F N 7.929 127.675 119.950 -0.341 0.000 2.375 155 F HA 0.505 5.027 4.527 -0.008 0.000 0.361 155 F C -0.959 174.398 175.800 -0.739 0.000 1.117 155 F CA -0.468 57.166 58.000 -0.611 0.000 1.037 155 F CB 1.066 39.329 39.000 -1.227 0.000 1.192 155 F HN 0.081 nan 8.300 nan 0.000 0.452 156 V N 6.799 126.163 119.914 -0.917 0.000 2.531 156 V HA 0.660 4.775 4.120 -0.008 0.000 0.301 156 V C -0.582 174.968 176.094 -0.907 0.000 1.034 156 V CA -0.767 60.998 62.300 -0.891 0.000 0.865 156 V CB 1.687 32.843 31.823 -1.113 0.000 0.995 156 V HN 0.560 nan 8.190 nan 0.000 0.424 157 R N 2.987 122.982 120.500 -0.841 0.000 2.673 157 R HA 0.557 4.892 4.340 -0.008 0.000 0.281 157 R C -1.749 174.221 176.300 -0.550 0.000 0.991 157 R CA -0.719 54.980 56.100 -0.669 0.000 0.896 157 R CB 2.306 32.061 30.300 -0.908 0.000 1.201 157 R HN 0.646 nan 8.270 nan 0.000 0.457 158 Y N 0.866 121.131 120.300 -0.060 0.000 2.341 158 Y HA 0.514 5.060 4.550 -0.008 0.000 0.337 158 Y C 0.829 176.792 175.900 0.105 0.000 1.014 158 Y CA -0.389 57.738 58.100 0.045 0.000 1.111 158 Y CB 1.475 39.972 38.460 0.061 0.000 1.194 158 Y HN 0.757 nan 8.280 nan 0.000 0.462 159 C N -0.083 119.376 119.300 0.266 0.000 3.276 159 C HA 0.677 5.132 4.460 -0.008 0.000 0.370 159 C C -1.295 173.800 174.990 0.175 0.000 1.624 159 C CA -1.613 57.545 59.018 0.234 0.000 1.179 159 C CB 1.387 29.308 27.740 0.302 0.000 1.909 159 C HN 0.795 nan 8.230 nan 0.000 0.434 160 K N 0.711 121.188 120.400 0.129 0.000 2.095 160 K HA 0.439 4.754 4.320 -0.008 0.000 0.252 160 K C -1.980 174.642 176.600 0.036 0.000 0.977 160 K CA -1.399 54.936 56.287 0.079 0.000 0.900 160 K CB 1.385 33.920 32.500 0.058 0.000 1.060 160 K HN 0.356 nan 8.250 nan 0.000 0.449 161 P HA -0.240 nan 4.420 nan 0.000 0.217 161 P C 0.049 177.288 177.300 -0.102 0.000 1.151 161 P CA 1.632 64.669 63.100 -0.104 0.000 0.849 161 P CB 0.047 31.688 31.700 -0.098 0.000 0.787 162 D N -1.580 118.792 120.400 -0.046 0.000 2.349 162 D HA -0.075 4.560 4.640 -0.008 0.000 0.224 162 D C 1.213 177.503 176.300 -0.017 0.000 1.029 162 D CA 0.478 54.455 54.000 -0.039 0.000 0.879 162 D CB -0.646 40.140 40.800 -0.023 0.000 0.906 162 D HN 0.256 nan 8.370 nan 0.000 0.528 163 E N 0.170 120.375 120.200 0.009 0.000 2.476 163 E HA -0.000 4.345 4.350 -0.008 0.000 0.199 163 E C 2.084 178.723 176.600 0.064 0.000 1.021 163 E CA 0.169 56.585 56.400 0.028 0.000 0.907 163 E CB 0.591 30.328 29.700 0.061 0.000 0.974 163 E HN 0.338 nan 8.360 nan 0.000 0.489 164 V N -0.277 119.691 119.914 0.090 0.000 2.392 164 V HA -0.233 3.882 4.120 -0.008 0.000 0.249 164 V C 1.328 177.633 176.094 0.352 0.000 1.059 164 V CA 1.823 64.269 62.300 0.242 0.000 1.051 164 V CB -0.283 31.578 31.823 0.063 0.000 0.658 164 V HN 0.035 nan 8.190 nan 0.000 0.455 165 D N 0.748 121.257 120.400 0.182 0.000 2.378 165 D HA -0.079 4.556 4.640 -0.008 0.000 0.227 165 D C 2.302 178.612 176.300 0.016 0.000 1.012 165 D CA 1.207 55.283 54.000 0.127 0.000 0.905 165 D CB -0.102 40.724 40.800 0.043 0.000 0.895 165 D HN 0.902 nan 8.370 nan 0.000 0.532 166 Q N -0.528 119.222 119.800 -0.083 0.000 2.435 166 Q HA -0.130 4.205 4.340 -0.008 0.000 0.207 166 Q C 0.572 176.394 176.000 -0.296 0.000 0.956 166 Q CA 0.868 56.521 55.803 -0.250 0.000 0.917 166 Q CB -0.177 28.329 28.738 -0.388 0.000 0.997 166 Q HN 0.318 nan 8.270 nan 0.000 0.497 167 Y N -0.130 120.307 120.300 0.229 0.000 2.485 167 Y HA 0.161 4.706 4.550 -0.008 0.000 0.260 167 Y C 1.412 177.382 175.900 0.118 0.000 1.173 167 Y CA -0.539 57.722 58.100 0.268 0.000 1.252 167 Y CB 0.393 39.143 38.460 0.483 0.000 1.123 167 Y HN 0.105 nan 8.280 nan 0.000 0.524 168 L N 0.386 121.639 121.223 0.050 0.000 2.141 168 L HA -0.150 4.185 4.340 -0.008 0.000 0.209 168 L C 1.627 178.448 176.870 -0.082 0.000 1.094 168 L CA 1.921 56.618 54.840 -0.239 0.000 0.763 168 L CB -0.321 41.536 42.059 -0.336 0.000 0.908 168 L HN 0.109 nan 8.230 nan 0.000 0.437 169 D N -1.297 119.099 120.400 -0.007 0.000 2.183 169 D HA -0.128 4.507 4.640 -0.008 0.000 0.203 169 D C 1.954 178.283 176.300 0.048 0.000 0.969 169 D CA 1.636 55.642 54.000 0.010 0.000 0.842 169 D CB 0.019 40.834 40.800 0.024 0.000 0.957 169 D HN 0.377 nan 8.370 nan 0.000 0.484 170 T N 0.736 115.347 114.554 0.096 0.000 2.777 170 T HA -0.128 4.218 4.350 -0.008 0.000 0.266 170 T C 1.672 176.414 174.700 0.070 0.000 1.040 170 T CA 0.416 62.587 62.100 0.119 0.000 1.141 170 T CB -0.397 68.509 68.868 0.063 0.000 0.868 170 T HN 0.075 nan 8.240 nan 0.000 0.444 171 F N 2.289 122.071 119.950 -0.280 0.000 2.120 171 F HA -0.125 4.397 4.527 -0.007 0.000 0.300 171 F C 2.073 177.671 175.800 -0.337 0.000 1.095 171 F CA 1.379 58.962 58.000 -0.695 0.000 1.249 171 F CB -0.246 38.309 39.000 -0.741 0.000 0.995 171 F HN 0.015 nan 8.300 nan 0.000 0.480 172 K N -0.326 119.964 120.400 -0.184 0.000 2.209 172 K HA -0.157 4.158 4.320 -0.008 0.000 0.204 172 K C 1.916 178.429 176.600 -0.144 0.000 1.048 172 K CA 1.299 57.454 56.287 -0.220 0.000 0.940 172 K CB -0.436 31.993 32.500 -0.117 0.000 0.729 172 K HN 0.294 nan 8.250 nan 0.000 0.451 173 L N 0.000 121.217 121.223 -0.011 0.000 2.027 173 L HA -0.149 4.186 4.340 -0.008 0.000 0.206 173 L C 1.789 178.705 176.870 0.078 0.000 1.074 173 L CA 1.713 56.585 54.840 0.052 0.000 0.745 173 L CB -0.524 41.614 42.059 0.133 0.000 0.898 173 L HN 0.092 nan 8.230 nan 0.000 0.433 174 Y N -0.149 120.093 120.300 -0.097 0.000 2.128 174 Y HA -0.252 4.294 4.550 -0.007 0.000 0.284 174 Y C 2.478 178.200 175.900 -0.297 0.000 1.154 174 Y CA 1.877 59.930 58.100 -0.078 0.000 1.149 174 Y CB -0.786 37.587 38.460 -0.146 0.000 0.976 174 Y HN 0.147 nan 8.280 nan 0.000 0.505 175 L N -1.252 119.716 121.223 -0.424 0.000 2.083 175 L HA -0.247 4.088 4.340 -0.008 0.000 0.209 175 L C 2.307 179.056 176.870 -0.201 0.000 1.083 175 L CA 1.745 56.306 54.840 -0.466 0.000 0.752 175 L CB -0.900 40.807 42.059 -0.587 0.000 0.899 175 L HN 0.205 nan 8.230 nan 0.000 0.433 176 T N -0.693 113.768 114.554 -0.154 0.000 2.708 176 T HA -0.135 4.210 4.350 -0.008 0.000 0.266 176 T C 1.940 176.621 174.700 -0.031 0.000 1.037 176 T CA 0.988 63.025 62.100 -0.105 0.000 1.146 176 T CB -0.019 68.799 68.868 -0.082 0.000 0.865 176 T HN 0.141 nan 8.240 nan 0.000 0.435 177 K N 0.662 121.078 120.400 0.027 0.000 2.057 177 K HA -0.038 4.278 4.320 -0.008 0.000 0.207 177 K C 1.978 178.651 176.600 0.122 0.000 1.049 177 K CA 1.141 57.455 56.287 0.045 0.000 0.931 177 K CB -0.816 31.708 32.500 0.039 0.000 0.714 177 K HN 0.402 nan 8.250 nan 0.000 0.440 178 Y N 2.239 122.596 120.300 0.096 0.000 2.181 178 Y HA -0.178 4.368 4.550 -0.007 0.000 0.288 178 Y C 2.420 178.446 175.900 0.209 0.000 1.146 178 Y CA 1.569 59.786 58.100 0.195 0.000 1.164 178 Y CB -0.182 38.401 38.460 0.206 0.000 0.982 178 Y HN 0.046 nan 8.280 nan 0.000 0.515 179 K N 0.264 120.758 120.400 0.157 0.000 2.147 179 K HA -0.203 4.112 4.320 -0.008 0.000 0.205 179 K C 1.852 178.433 176.600 -0.032 0.000 1.049 179 K CA 1.801 58.122 56.287 0.058 0.000 0.936 179 K CB -0.134 32.239 32.500 -0.212 0.000 0.722 179 K HN 0.419 nan 8.250 nan 0.000 0.446 180 E N 0.348 120.521 120.200 -0.045 0.000 2.077 180 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 180 E C 2.083 178.628 176.600 -0.091 0.000 0.989 180 E CA 1.721 58.084 56.400 -0.063 0.000 0.800 180 E CB -0.076 29.593 29.700 -0.051 0.000 0.746 180 E HN 0.346 nan 8.360 nan 0.000 0.452 181 M N 0.287 119.826 119.600 -0.101 0.000 2.080 181 M HA -0.189 4.286 4.480 -0.008 0.000 0.260 181 M C 2.205 178.370 176.300 -0.225 0.000 1.068 181 M CA 1.166 56.385 55.300 -0.135 0.000 1.109 181 M CB -0.176 32.353 32.600 -0.118 0.000 1.342 181 M HN 0.147 nan 8.290 nan 0.000 0.405 182 I N 0.267 120.652 120.570 -0.308 0.000 2.179 182 I HA -0.270 3.895 4.170 -0.008 0.000 0.242 182 I C 1.733 177.627 176.117 -0.372 0.000 1.088 182 I CA 1.703 62.767 61.300 -0.394 0.000 1.357 182 I CB -1.351 36.427 38.000 -0.370 0.000 1.051 182 I HN 0.268 nan 8.210 nan 0.000 0.409 183 D N 0.718 120.985 120.400 -0.222 0.000 2.224 183 D HA -0.104 4.531 4.640 -0.008 0.000 0.205 183 D C 1.855 178.052 176.300 -0.171 0.000 0.965 183 D CA 0.746 54.636 54.000 -0.183 0.000 0.852 183 D CB -0.232 40.526 40.800 -0.070 0.000 0.947 183 D HN 0.277 nan 8.370 nan 0.000 0.494 184 N N 0.286 118.897 118.700 -0.149 0.000 2.376 184 N HA -0.008 4.727 4.740 -0.008 0.000 0.177 184 N C 1.256 176.687 175.510 -0.130 0.000 1.024 184 N CA 0.467 53.449 53.050 -0.114 0.000 0.893 184 N CB -0.019 38.416 38.487 -0.086 0.000 0.980 184 N HN 0.225 nan 8.380 nan 0.000 0.439 185 N N 0.897 119.490 118.700 -0.177 0.000 2.432 185 N HA 0.046 4.781 4.740 -0.008 0.000 0.174 185 N C -0.368 175.019 175.510 -0.204 0.000 1.037 185 N CA 0.203 53.154 53.050 -0.166 0.000 0.892 185 N CB 0.506 38.899 38.487 -0.157 0.000 1.049 185 N HN 0.084 nan 8.380 nan 0.000 0.442 186 K N 1.046 121.236 120.400 -0.349 0.000 3.419 186 K HA -0.112 4.203 4.320 -0.008 0.000 0.272 186 K C -2.573 173.904 176.600 -0.205 0.000 0.973 186 K CA 0.004 56.032 56.287 -0.433 0.000 0.749 186 K CB -1.024 31.361 32.500 -0.190 0.000 1.403 186 K HN 0.348 nan 8.250 nan 0.000 0.456 187 P HA -0.032 nan 4.420 nan 0.000 0.268 187 P C 0.568 177.863 177.300 -0.009 0.000 1.205 187 P CA 0.115 63.152 63.100 -0.104 0.000 0.771 187 P CB 1.162 32.779 31.700 -0.139 0.000 0.858 188 V N -0.830 119.078 119.914 -0.009 0.000 3.398 188 V HA 0.385 4.500 4.120 -0.008 0.000 0.298 188 V C 0.871 176.962 176.094 -0.006 0.000 1.496 188 V CA 0.347 62.653 62.300 0.010 0.000 1.044 188 V CB -0.145 31.684 31.823 0.011 0.000 0.880 188 V HN 0.557 nan 8.190 nan 0.000 0.443 189 G N 0.771 109.558 108.800 -0.021 0.000 2.594 189 G HA2 0.465 4.420 3.960 -0.008 0.000 0.243 189 G HA3 0.465 4.420 3.960 -0.008 0.000 0.243 189 G C 0.052 174.941 174.900 -0.018 0.000 1.229 189 G CA -0.087 44.996 45.100 -0.028 0.000 0.843 189 G HN 0.557 nan 8.290 nan 0.000 0.578 190 E N 0.009 120.193 120.200 -0.027 0.000 3.306 190 E HA 0.032 4.377 4.350 -0.008 0.000 0.197 190 E C -0.876 175.688 176.600 -0.060 0.000 0.980 190 E CA -0.379 56.006 56.400 -0.025 0.000 1.259 190 E CB 0.816 30.508 29.700 -0.013 0.000 1.112 190 E HN 0.406 nan 8.360 nan 0.000 0.458 191 D N 1.910 122.261 120.400 -0.082 0.000 2.435 191 D HA -0.023 4.612 4.640 -0.008 0.000 0.230 191 D C 1.380 177.569 176.300 -0.184 0.000 1.215 191 D CA 0.120 54.047 54.000 -0.121 0.000 0.947 191 D CB 0.769 41.495 40.800 -0.124 0.000 1.048 191 D HN 0.160 nan 8.370 nan 0.000 0.512 192 T N -0.603 113.806 114.554 -0.242 0.000 3.051 192 T HA -0.191 4.155 4.350 -0.008 0.000 0.269 192 T C 1.694 176.204 174.700 -0.317 0.000 1.127 192 T CA 1.469 63.282 62.100 -0.479 0.000 1.107 192 T CB -0.421 67.976 68.868 -0.784 0.000 0.898 192 T HN 0.354 nan 8.240 nan 0.000 0.517 193 T N -0.609 113.832 114.554 -0.187 0.000 3.055 193 T HA 0.079 4.424 4.350 -0.008 0.000 0.265 193 T C 1.873 176.494 174.700 -0.132 0.000 1.111 193 T CA 0.493 62.530 62.100 -0.104 0.000 1.118 193 T CB -0.786 68.041 68.868 -0.068 0.000 0.909 193 T HN 0.242 nan 8.240 nan 0.000 0.501 194 V N 0.634 120.389 119.914 -0.264 0.000 2.453 194 V HA -0.178 3.937 4.120 -0.008 0.000 0.252 194 V C 1.889 177.733 176.094 -0.417 0.000 1.068 194 V CA 1.628 63.677 62.300 -0.418 0.000 1.070 194 V CB -0.901 30.525 31.823 -0.662 0.000 0.664 194 V HN 0.607 nan 8.190 nan 0.000 0.461 195 Y N -0.926 119.392 120.300 0.030 0.000 2.461 195 Y HA 0.153 4.699 4.550 -0.007 0.000 0.277 195 Y C 2.382 178.431 175.900 0.248 0.000 1.182 195 Y CA 0.487 58.716 58.100 0.215 0.000 1.276 195 Y CB -0.257 38.458 38.460 0.425 0.000 1.087 195 Y HN 0.204 nan 8.280 nan 0.000 0.519 196 S N 0.198 116.028 115.700 0.216 0.000 2.355 196 S HA -0.174 4.291 4.470 -0.008 0.000 0.222 196 S C 1.736 176.426 174.600 0.150 0.000 1.031 196 S CA 1.787 60.094 58.200 0.178 0.000 0.993 196 S CB -0.160 63.101 63.200 0.101 0.000 0.859 196 S HN 0.379 nan 8.310 nan 0.000 0.453 197 D N 0.473 120.959 120.400 0.143 0.000 2.123 197 D HA -0.078 4.557 4.640 -0.008 0.000 0.196 197 D C 1.561 177.905 176.300 0.073 0.000 0.992 197 D CA 1.084 55.172 54.000 0.147 0.000 0.833 197 D CB -0.559 40.362 40.800 0.202 0.000 0.954 197 D HN 0.508 nan 8.370 nan 0.000 0.455 198 F N 2.019 121.877 119.950 -0.152 0.000 2.075 198 F HA -0.179 4.344 4.527 -0.007 0.000 0.297 198 F C 1.779 177.484 175.800 -0.158 0.000 1.113 198 F CA 1.430 59.162 58.000 -0.446 0.000 1.218 198 F CB -0.307 38.571 39.000 -0.204 0.000 0.984 198 F HN -0.216 nan 8.300 nan 0.000 0.472 199 D N -0.442 119.904 120.400 -0.090 0.000 2.178 199 D HA -0.132 4.503 4.640 -0.008 0.000 0.201 199 D C 2.296 178.454 176.300 -0.237 0.000 0.980 199 D CA 1.740 55.625 54.000 -0.191 0.000 0.842 199 D CB -0.512 40.371 40.800 0.138 0.000 0.948 199 D HN 0.315 nan 8.370 nan 0.000 0.472 200 T N -0.432 114.071 114.554 -0.085 0.000 2.777 200 T HA -0.170 4.176 4.350 -0.008 0.000 0.266 200 T C 1.752 176.409 174.700 -0.072 0.000 1.040 200 T CA 0.828 62.901 62.100 -0.044 0.000 1.141 200 T CB -0.415 68.478 68.868 0.042 0.000 0.868 200 T HN 0.251 nan 8.240 nan 0.000 0.444 201 Y N 1.499 121.681 120.300 -0.197 0.000 2.145 201 Y HA -0.125 4.421 4.550 -0.007 0.000 0.286 201 Y C 2.222 177.984 175.900 -0.229 0.000 1.145 201 Y CA 1.255 59.283 58.100 -0.121 0.000 1.148 201 Y CB -0.276 38.172 38.460 -0.019 0.000 0.981 201 Y HN 0.010 nan 8.280 nan 0.000 0.507 202 M N -0.305 118.982 119.600 -0.522 0.000 2.279 202 M HA -0.172 4.304 4.480 -0.008 0.000 0.264 202 M C 1.962 177.713 176.300 -0.915 0.000 1.062 202 M CA 1.660 56.417 55.300 -0.904 0.000 1.099 202 M CB -1.432 30.096 32.600 -1.787 0.000 1.394 202 M HN 0.277 nan 8.290 nan 0.000 0.426 203 T N 0.915 115.036 114.554 -0.721 0.000 2.770 203 T HA -0.097 4.249 4.350 -0.008 0.000 0.263 203 T C 1.612 176.207 174.700 -0.175 0.000 1.039 203 T CA 1.266 63.164 62.100 -0.336 0.000 1.142 203 T CB -0.077 68.701 68.868 -0.152 0.000 0.868 203 T HN 0.457 nan 8.240 nan 0.000 0.435 204 E N 1.069 121.166 120.200 -0.171 0.000 2.274 204 E HA 0.029 4.374 4.350 -0.008 0.000 0.194 204 E C 1.850 178.358 176.600 -0.154 0.000 0.996 204 E CA 0.730 57.060 56.400 -0.116 0.000 0.840 204 E CB -0.119 29.530 29.700 -0.084 0.000 0.772 204 E HN 0.464 nan 8.360 nan 0.000 0.491 205 L N 0.310 121.393 121.223 -0.234 0.000 2.642 205 L HA 0.203 4.538 4.340 -0.008 0.000 0.233 205 L C 0.682 177.291 176.870 -0.434 0.000 1.077 205 L CA -0.285 54.347 54.840 -0.347 0.000 0.879 205 L CB 0.383 42.140 42.059 -0.503 0.000 1.151 205 L HN -0.126 nan 8.230 nan 0.000 0.495 206 D N 1.474 121.764 120.400 -0.184 0.000 2.351 206 D HA 0.109 4.745 4.640 -0.008 0.000 0.251 206 D C -1.789 174.409 176.300 -0.170 0.000 1.137 206 D CA -1.636 52.308 54.000 -0.094 0.000 0.879 206 D CB 1.549 42.455 40.800 0.175 0.000 1.181 206 D HN -0.084 nan 8.370 nan 0.000 0.448 207 P HA -0.001 nan 4.420 nan 0.000 0.258 207 P C 0.988 178.271 177.300 -0.029 0.000 1.403 207 P CA 0.079 63.029 63.100 -0.250 0.000 0.826 207 P CB 0.151 31.532 31.700 -0.531 0.000 1.414 208 V N -0.582 119.371 119.914 0.066 0.000 2.229 208 V HA -0.259 3.856 4.120 -0.008 0.000 0.243 208 V C 2.527 178.772 176.094 0.251 0.000 1.042 208 V CA 1.592 64.012 62.300 0.201 0.000 1.000 208 V CB -1.249 30.737 31.823 0.271 0.000 0.637 208 V HN 0.059 nan 8.190 nan 0.000 0.446 209 R N 1.466 122.090 120.500 0.207 0.000 2.189 209 R HA -0.241 4.094 4.340 -0.008 0.000 0.252 209 R C 2.256 178.667 176.300 0.184 0.000 1.134 209 R CA 2.461 58.679 56.100 0.196 0.000 0.954 209 R CB -1.509 28.872 30.300 0.135 0.000 0.890 209 R HN 0.575 nan 8.270 nan 0.000 0.443 210 G N -1.538 107.353 108.800 0.151 0.000 2.446 210 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.217 210 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.217 210 G C 1.466 176.464 174.900 0.163 0.000 1.168 210 G CA 0.987 46.166 45.100 0.130 0.000 0.771 210 G HN 0.552 nan 8.290 nan 0.000 0.551 211 Y N 0.591 120.953 120.300 0.104 0.000 2.200 211 Y HA -0.061 4.484 4.550 -0.008 0.000 0.290 211 Y C 2.758 178.757 175.900 0.165 0.000 1.137 211 Y CA 1.708 59.881 58.100 0.122 0.000 1.163 211 Y CB 0.046 38.594 38.460 0.146 0.000 0.988 211 Y HN 0.072 nan 8.280 nan 0.000 0.518 212 M N 0.307 120.106 119.600 0.332 0.000 2.288 212 M HA -0.106 4.369 4.480 -0.008 0.000 0.266 212 M C 2.146 178.588 176.300 0.235 0.000 1.072 212 M CA 1.386 56.895 55.300 0.349 0.000 1.132 212 M CB -0.896 31.927 32.600 0.371 0.000 1.386 212 M HN 0.268 nan 8.290 nan 0.000 0.432 213 K N 0.855 121.343 120.400 0.147 0.000 2.002 213 K HA -0.186 4.129 4.320 -0.008 0.000 0.209 213 K C 1.944 178.544 176.600 0.001 0.000 1.048 213 K CA 1.503 57.839 56.287 0.083 0.000 0.930 213 K CB -0.205 32.337 32.500 0.070 0.000 0.714 213 K HN 0.260 nan 8.250 nan 0.000 0.438 214 N N 0.405 119.075 118.700 -0.051 0.000 2.104 214 N HA -0.191 4.544 4.740 -0.008 0.000 0.190 214 N C 1.497 176.869 175.510 -0.231 0.000 1.024 214 N CA 1.489 54.463 53.050 -0.126 0.000 0.853 214 N CB 0.089 38.492 38.487 -0.139 0.000 1.008 214 N HN 0.068 nan 8.380 nan 0.000 0.424 215 K N -0.648 119.545 120.400 -0.345 0.000 2.137 215 K HA 0.081 4.396 4.320 -0.008 0.000 0.202 215 K C 0.905 177.051 176.600 -0.755 0.000 1.052 215 K CA 1.055 56.955 56.287 -0.646 0.000 0.961 215 K CB 0.002 31.950 32.500 -0.921 0.000 0.741 215 K HN 0.201 nan 8.250 nan 0.000 0.452 216 F N -1.527 118.354 119.950 -0.115 0.000 2.831 216 F HA 0.377 4.899 4.527 -0.008 0.000 0.334 216 F C 0.688 176.392 175.800 -0.160 0.000 1.071 216 F CA 0.129 58.053 58.000 -0.126 0.000 1.172 216 F CB 1.244 40.197 39.000 -0.078 0.000 1.054 216 F HN 0.033 nan 8.300 nan 0.000 0.572 217 G N 0.636 109.454 108.800 0.030 0.000 2.612 217 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.686 217 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.686 217 G C 0.219 175.133 174.900 0.024 0.000 1.274 217 G CA -0.386 44.708 45.100 -0.010 0.000 0.849 217 G HN -0.054 nan 8.290 nan 0.000 0.595 218 E N 0.104 120.312 120.200 0.013 0.000 2.051 218 E HA -0.040 4.306 4.350 -0.008 0.000 0.189 218 E C 2.728 179.359 176.600 0.053 0.000 0.979 218 E CA 1.997 58.422 56.400 0.041 0.000 0.803 218 E CB -0.713 29.004 29.700 0.028 0.000 0.761 218 E HN 0.815 nan 8.360 nan 0.000 0.451 219 G N 1.028 109.838 108.800 0.017 0.000 2.418 219 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.217 219 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.217 219 G C 1.785 176.717 174.900 0.053 0.000 1.158 219 G CA 0.648 45.764 45.100 0.025 0.000 0.771 219 G HN 0.189 nan 8.290 nan 0.000 0.545 220 R N 0.098 120.573 120.500 -0.041 0.000 2.075 220 R HA 0.003 4.338 4.340 -0.008 0.000 0.232 220 R C 2.955 179.431 176.300 0.293 0.000 1.126 220 R CA 1.245 57.287 56.100 -0.097 0.000 0.963 220 R CB -0.386 29.533 30.300 -0.634 0.000 0.858 220 R HN 0.421 nan 8.270 nan 0.000 0.435 221 S N 0.862 116.706 115.700 0.240 0.000 2.356 221 S HA -0.202 4.263 4.470 -0.008 0.000 0.223 221 S C 1.989 176.789 174.600 0.333 0.000 1.032 221 S CA 1.369 59.762 58.200 0.322 0.000 1.005 221 S CB -0.140 63.201 63.200 0.235 0.000 0.867 221 S HN 0.286 nan 8.310 nan 0.000 0.449 222 E N 1.133 121.476 120.200 0.238 0.000 2.058 222 E HA -0.148 4.197 4.350 -0.008 0.000 0.194 222 E C 2.158 178.909 176.600 0.252 0.000 0.997 222 E CA 1.498 58.021 56.400 0.205 0.000 0.801 222 E CB -0.618 29.171 29.700 0.147 0.000 0.746 222 E HN 0.591 nan 8.360 nan 0.000 0.450 223 A N 0.376 123.399 122.820 0.338 0.000 1.969 223 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 223 A C 2.060 179.939 177.584 0.492 0.000 1.169 223 A CA 1.183 53.486 52.037 0.443 0.000 0.635 223 A CB -0.834 18.505 19.000 0.565 0.000 0.810 223 A HN 0.423 nan 8.150 nan 0.000 0.445 224 F N 0.823 121.013 119.950 0.400 0.000 2.102 224 F HA -0.147 4.376 4.527 -0.007 0.000 0.298 224 F C 2.221 178.005 175.800 -0.026 0.000 1.105 224 F CA 1.968 60.060 58.000 0.152 0.000 1.239 224 F CB -0.453 38.682 39.000 0.226 0.000 0.991 224 F HN 0.029 nan 8.300 nan 0.000 0.474 225 V N 0.850 120.783 119.914 0.032 0.000 2.270 225 V HA -0.291 3.825 4.120 -0.008 0.000 0.245 225 V C 2.085 178.116 176.094 -0.105 0.000 1.043 225 V CA 2.267 64.516 62.300 -0.086 0.000 1.014 225 V CB -0.750 31.149 31.823 0.127 0.000 0.645 225 V HN 0.375 nan 8.190 nan 0.000 0.447 226 N N -0.334 118.360 118.700 -0.010 0.000 2.395 226 N HA -0.044 4.691 4.740 -0.008 0.000 0.175 226 N C 1.116 176.582 175.510 -0.072 0.000 1.029 226 N CA 0.979 54.027 53.050 -0.004 0.000 0.897 226 N CB 0.063 38.585 38.487 0.059 0.000 0.991 226 N HN 0.485 nan 8.380 nan 0.000 0.441 227 D N -1.199 119.146 120.400 -0.092 0.000 2.417 227 D HA 0.082 4.718 4.640 -0.008 0.000 0.207 227 D C 0.927 176.953 176.300 -0.457 0.000 1.075 227 D CA -0.017 53.921 54.000 -0.104 0.000 0.851 227 D CB 0.392 41.317 40.800 0.208 0.000 0.976 227 D HN 0.132 nan 8.370 nan 0.000 0.505 228 F N 0.444 119.834 119.950 -0.933 0.000 2.532 228 F HA 0.252 4.775 4.527 -0.007 0.000 0.276 228 F C 1.720 176.902 175.800 -1.031 0.000 0.911 228 F CA 0.193 57.411 58.000 -1.304 0.000 1.196 228 F CB -0.114 37.734 39.000 -1.921 0.000 1.087 228 F HN -0.268 nan 8.300 nan 0.000 0.775 229 L N -0.617 119.925 121.223 -1.135 0.000 2.044 229 L HA -0.059 4.277 4.340 -0.008 0.000 0.205 229 L C 0.037 176.056 176.870 -1.419 0.000 1.075 229 L CA 1.206 55.171 54.840 -1.459 0.000 0.747 229 L CB -0.266 40.822 42.059 -1.618 0.000 0.903 229 L HN 0.063 nan 8.230 nan 0.000 0.435 230 F N -1.256 118.407 119.950 -0.477 0.000 2.584 230 F HA 0.164 4.686 4.527 -0.008 0.000 0.328 230 F C 1.002 176.609 175.800 -0.322 0.000 1.407 230 F CA -0.713 57.075 58.000 -0.355 0.000 1.145 230 F CB 0.267 39.107 39.000 -0.267 0.000 1.440 230 F HN -0.144 nan 8.300 nan 0.000 0.580 231 S N -1.750 113.726 115.700 -0.372 0.000 2.556 231 S HA 0.050 4.515 4.470 -0.008 0.000 0.216 231 S C 0.846 175.356 174.600 -0.151 0.000 0.970 231 S CA 0.177 58.199 58.200 -0.298 0.000 0.912 231 S CB -0.376 62.564 63.200 -0.434 0.000 0.790 231 S HN 0.345 nan 8.310 nan 0.000 0.504 232 Y N 2.165 122.417 120.300 -0.080 0.000 2.466 232 Y HA 0.441 4.987 4.550 -0.006 0.000 0.272 232 Y C 1.186 177.106 175.900 0.033 0.000 1.169 232 Y CA -1.506 56.580 58.100 -0.022 0.000 1.285 232 Y CB -0.540 37.929 38.460 0.016 0.000 1.078 232 Y HN 0.221 nan 8.280 nan 0.000 0.523 233 K N 0.000 120.494 120.400 0.157 0.000 2.780 233 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 233 K CA 0.000 56.350 56.287 0.106 0.000 0.838 233 K CB 0.000 32.539 32.500 0.065 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543