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 1ufb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRARDWLEQ ARHNLRHAQG SLGLGDYAWA CFAAQQAAEA ALKGLHLARG DATA SEQUENCE QVAWGHSILD LLADLPEDVD VPEDLVEAAK VLDKYYIPTR YPDAHPAGPA DATA SEQUENCE ARHYTRLEAE EALDLAQKIL AFVEEKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 0.885 119.597 118.700 0.020 0.000 2.698 2 N HA -0.258 4.482 4.740 -0.000 0.000 0.258 2 N C 0.203 175.750 175.510 0.060 0.000 0.978 2 N CA 1.274 54.341 53.050 0.029 0.000 0.777 2 N CB -0.720 37.772 38.487 0.008 0.000 0.907 2 N HN 0.843 nan 8.380 nan 0.000 0.543 3 R N -3.468 117.086 120.500 0.090 0.000 3.840 3 R HA -0.271 4.068 4.340 -0.000 0.000 0.464 3 R C 1.529 177.976 176.300 0.244 0.000 0.986 3 R CA 1.329 57.531 56.100 0.170 0.000 1.305 3 R CB -2.094 28.352 30.300 0.244 0.000 1.950 3 R HN 0.755 nan 8.270 nan 0.000 0.526 4 A N 1.103 124.002 122.820 0.131 0.000 1.917 4 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 4 A C 2.190 179.869 177.584 0.158 0.000 1.182 4 A CA 1.850 53.956 52.037 0.115 0.000 0.633 4 A CB -0.434 18.582 19.000 0.027 0.000 0.819 4 A HN 0.443 nan 8.150 nan 0.000 0.448 5 R N -0.611 119.954 120.500 0.108 0.000 2.096 5 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 5 R C 1.594 177.945 176.300 0.086 0.000 1.127 5 R CA 1.381 57.530 56.100 0.082 0.000 0.968 5 R CB -0.448 29.880 30.300 0.048 0.000 0.861 5 R HN 0.506 nan 8.270 nan 0.000 0.440 6 D N -0.313 120.142 120.400 0.092 0.000 2.123 6 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 6 D C 1.623 177.900 176.300 -0.038 0.000 0.992 6 D CA 1.101 55.105 54.000 0.007 0.000 0.833 6 D CB -0.248 40.539 40.800 -0.022 0.000 0.954 6 D HN 0.269 nan 8.370 nan 0.000 0.455 7 W N 0.656 121.954 121.300 -0.003 0.000 2.436 7 W HA 0.016 4.676 4.660 -0.000 0.000 0.284 7 W C 2.206 178.734 176.519 0.015 0.000 1.225 7 W CA -0.040 57.306 57.345 0.002 0.000 1.271 7 W CB -0.354 29.099 29.460 -0.012 0.000 1.114 7 W HN -0.038 nan 8.180 nan 0.000 0.559 8 L N 0.351 121.701 121.223 0.210 0.000 2.093 8 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 8 L C 2.111 179.036 176.870 0.093 0.000 1.085 8 L CA 1.855 56.775 54.840 0.133 0.000 0.755 8 L CB -1.290 40.824 42.059 0.092 0.000 0.904 8 L HN 0.124 nan 8.230 nan 0.000 0.435 9 E N -0.683 119.556 120.200 0.064 0.000 2.051 9 E HA -0.305 4.045 4.350 -0.000 0.000 0.192 9 E C 2.080 178.710 176.600 0.049 0.000 0.991 9 E CA 1.376 57.800 56.400 0.041 0.000 0.799 9 E CB 0.156 29.859 29.700 0.006 0.000 0.748 9 E HN 0.291 nan 8.360 nan 0.000 0.449 10 Q N 0.380 120.181 119.800 0.002 0.000 2.084 10 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 10 Q C 1.815 177.869 176.000 0.089 0.000 0.978 10 Q CA 1.920 57.721 55.803 -0.002 0.000 0.844 10 Q CB -0.402 28.242 28.738 -0.157 0.000 0.898 10 Q HN 0.286 nan 8.270 nan 0.000 0.426 11 A N 0.427 123.308 122.820 0.102 0.000 1.877 11 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 11 A C 2.134 179.777 177.584 0.097 0.000 1.186 11 A CA 1.663 53.769 52.037 0.114 0.000 0.620 11 A CB -0.523 18.556 19.000 0.131 0.000 0.822 11 A HN 0.408 nan 8.150 nan 0.000 0.443 12 R N -1.625 118.931 120.500 0.093 0.000 2.081 12 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 12 R C 2.345 178.691 176.300 0.077 0.000 1.131 12 R CA 1.363 57.509 56.100 0.077 0.000 0.960 12 R CB -0.576 29.765 30.300 0.070 0.000 0.856 12 R HN 0.794 nan 8.270 nan 0.000 0.436 13 H N 1.191 120.281 119.070 0.033 0.000 2.353 13 H HA -0.073 4.483 4.556 -0.001 0.000 0.300 13 H C 1.341 176.712 175.328 0.071 0.000 1.090 13 H CA 1.850 57.921 56.048 0.038 0.000 1.327 13 H CB 0.009 29.776 29.762 0.007 0.000 1.383 13 H HN 0.312 nan 8.280 nan 0.000 0.508 14 N N 0.051 118.788 118.700 0.060 0.000 2.120 14 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 14 N C 2.062 177.596 175.510 0.039 0.000 1.024 14 N CA 0.850 53.936 53.050 0.060 0.000 0.852 14 N CB 0.020 38.561 38.487 0.089 0.000 1.003 14 N HN 0.140 nan 8.380 nan 0.000 0.424 15 L N 1.785 123.026 121.223 0.030 0.000 2.093 15 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 15 L C 2.038 178.905 176.870 -0.004 0.000 1.085 15 L CA 1.444 56.301 54.840 0.028 0.000 0.755 15 L CB -0.259 41.824 42.059 0.039 0.000 0.904 15 L HN 0.037 nan 8.230 nan 0.000 0.435 16 R N -1.812 118.661 120.500 -0.044 0.000 2.092 16 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 16 R C 2.243 178.490 176.300 -0.088 0.000 1.119 16 R CA 1.320 57.378 56.100 -0.069 0.000 0.970 16 R CB -0.624 29.625 30.300 -0.084 0.000 0.864 16 R HN 0.481 nan 8.270 nan 0.000 0.440 17 H N 0.816 119.750 119.070 -0.226 0.000 2.389 17 H HA 0.015 4.570 4.556 -0.001 0.000 0.299 17 H C 1.863 177.168 175.328 -0.038 0.000 1.081 17 H CA 1.673 57.626 56.048 -0.159 0.000 1.345 17 H CB -0.037 29.636 29.762 -0.149 0.000 1.393 17 H HN 0.220 nan 8.280 nan 0.000 0.520 18 A N 0.346 123.147 122.820 -0.032 0.000 1.930 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 18 A C 2.294 179.842 177.584 -0.059 0.000 1.175 18 A CA 1.578 53.594 52.037 -0.034 0.000 0.627 18 A CB -0.469 18.557 19.000 0.043 0.000 0.815 18 A HN 0.616 nan 8.150 nan 0.000 0.443 19 Q N -0.944 118.827 119.800 -0.048 0.000 2.084 19 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 19 Q C 2.185 178.151 176.000 -0.057 0.000 0.978 19 Q CA 1.268 57.052 55.803 -0.031 0.000 0.844 19 Q CB -0.376 28.350 28.738 -0.020 0.000 0.898 19 Q HN 0.694 nan 8.270 nan 0.000 0.426 20 G N -0.240 108.495 108.800 -0.109 0.000 2.448 20 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 20 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 20 G C 1.444 176.246 174.900 -0.163 0.000 1.135 20 G CA 0.651 45.678 45.100 -0.122 0.000 0.784 20 G HN 0.207 nan 8.290 nan 0.000 0.543 21 S N 0.124 115.679 115.700 -0.241 0.000 2.402 21 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 21 S C 2.105 176.658 174.600 -0.078 0.000 1.021 21 S CA 0.710 58.783 58.200 -0.210 0.000 0.974 21 S CB -0.138 62.931 63.200 -0.217 0.000 0.800 21 S HN 0.261 nan 8.310 nan 0.000 0.484 22 L N 2.212 123.433 121.223 -0.004 0.000 2.046 22 L HA 0.040 4.379 4.340 -0.000 0.000 0.208 22 L C 2.256 179.176 176.870 0.083 0.000 1.077 22 L CA 1.956 56.868 54.840 0.121 0.000 0.747 22 L CB -1.287 40.831 42.059 0.098 0.000 0.896 22 L HN 0.305 nan 8.230 nan 0.000 0.432 23 G N -0.671 108.135 108.800 0.010 0.000 2.432 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 23 G C 1.527 176.405 174.900 -0.037 0.000 1.135 23 G CA 0.919 46.018 45.100 -0.003 0.000 0.767 23 G HN 0.441 nan 8.290 nan 0.000 0.550 24 L N 0.261 121.434 121.223 -0.083 0.000 2.478 24 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 24 L C 2.148 178.909 176.870 -0.181 0.000 1.140 24 L CA 0.489 55.258 54.840 -0.119 0.000 0.842 24 L CB -0.117 41.857 42.059 -0.142 0.000 0.953 24 L HN 0.376 nan 8.230 nan 0.000 0.452 25 G N -0.138 108.514 108.800 -0.246 0.000 2.148 25 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 25 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 25 G C -0.151 174.200 174.900 -0.915 0.000 0.981 25 G CA 0.087 44.817 45.100 -0.617 0.000 0.670 25 G HN 0.338 nan 8.290 nan 0.000 0.528 26 D N 0.123 120.234 120.400 -0.482 0.000 2.564 26 D HA 0.417 5.057 4.640 -0.000 0.000 0.226 26 D C 1.311 177.552 176.300 -0.100 0.000 1.149 26 D CA -0.492 53.364 54.000 -0.240 0.000 0.994 26 D CB -0.260 40.498 40.800 -0.070 0.000 1.029 26 D HN 0.499 nan 8.370 nan 0.000 0.517 27 Y N 0.984 121.323 120.300 0.064 0.000 2.145 27 Y HA -0.239 4.310 4.550 -0.000 0.000 0.286 27 Y C 2.523 178.414 175.900 -0.014 0.000 1.145 27 Y CA 0.761 58.885 58.100 0.040 0.000 1.148 27 Y CB -0.079 38.418 38.460 0.063 0.000 0.981 27 Y HN 0.322 nan 8.280 nan 0.000 0.507 28 A N -0.105 122.766 122.820 0.085 0.000 1.877 28 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 28 A C 1.844 179.263 177.584 -0.274 0.000 1.186 28 A CA 1.632 53.476 52.037 -0.322 0.000 0.620 28 A CB -1.339 17.424 19.000 -0.395 0.000 0.822 28 A HN 0.674 nan 8.150 nan 0.000 0.443 29 W N -0.305 120.927 121.300 -0.113 0.000 2.363 29 W HA -0.056 4.604 4.660 0.000 0.000 0.296 29 W C 2.747 179.296 176.519 0.049 0.000 1.212 29 W CA 1.544 58.880 57.345 -0.015 0.000 1.260 29 W CB -0.108 29.342 29.460 -0.016 0.000 1.131 29 W HN 0.410 nan 8.180 nan 0.000 0.530 30 A N -0.964 121.972 122.820 0.194 0.000 1.933 30 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 30 A C 1.874 179.487 177.584 0.047 0.000 1.175 30 A CA 1.799 53.903 52.037 0.112 0.000 0.628 30 A CB -1.331 17.733 19.000 0.106 0.000 0.814 30 A HN 0.349 nan 8.150 nan 0.000 0.444 31 C N -2.062 117.189 119.300 -0.081 0.000 2.446 31 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 31 C C 2.406 177.361 174.990 -0.058 0.000 1.275 31 C CA 0.916 59.772 59.018 -0.271 0.000 1.727 31 C CB -1.591 25.652 27.740 -0.828 0.000 2.010 31 C HN 0.701 nan 8.230 nan 0.000 0.486 32 F N 2.455 122.300 119.950 -0.175 0.000 2.102 32 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 32 F C 2.326 178.177 175.800 0.086 0.000 1.105 32 F CA 1.566 59.518 58.000 -0.079 0.000 1.239 32 F CB -0.584 38.237 39.000 -0.298 0.000 0.991 32 F HN 0.143 nan 8.300 nan 0.000 0.474 33 A N 0.355 123.240 122.820 0.108 0.000 1.972 33 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 33 A C 2.393 179.986 177.584 0.014 0.000 1.169 33 A CA 1.676 53.762 52.037 0.082 0.000 0.635 33 A CB -1.507 17.690 19.000 0.329 0.000 0.810 33 A HN 0.525 nan 8.150 nan 0.000 0.446 34 A N -1.022 121.824 122.820 0.042 0.000 1.898 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 34 A C 2.193 179.817 177.584 0.066 0.000 1.181 34 A CA 1.709 53.785 52.037 0.065 0.000 0.620 34 A CB -0.510 18.547 19.000 0.094 0.000 0.819 34 A HN 0.513 nan 8.150 nan 0.000 0.442 35 Q N -0.513 119.331 119.800 0.072 0.000 2.135 35 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 35 Q C 1.963 177.962 176.000 -0.001 0.000 0.981 35 Q CA 1.798 57.648 55.803 0.079 0.000 0.856 35 Q CB -0.319 28.503 28.738 0.140 0.000 0.902 35 Q HN 0.658 nan 8.270 nan 0.000 0.425 36 Q N -0.308 119.409 119.800 -0.137 0.000 2.167 36 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 36 Q C 1.956 177.972 176.000 0.026 0.000 0.970 36 Q CA 1.311 57.053 55.803 -0.102 0.000 0.855 36 Q CB -0.323 28.267 28.738 -0.247 0.000 0.911 36 Q HN 0.461 nan 8.270 nan 0.000 0.438 37 A N 1.104 123.946 122.820 0.036 0.000 1.877 37 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 37 A C 2.341 179.981 177.584 0.093 0.000 1.186 37 A CA 1.913 53.995 52.037 0.075 0.000 0.620 37 A CB -0.705 18.337 19.000 0.069 0.000 0.822 37 A HN 0.362 nan 8.150 nan 0.000 0.443 38 A N -0.488 122.382 122.820 0.083 0.000 1.902 38 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 38 A C 2.060 179.702 177.584 0.097 0.000 1.181 38 A CA 1.847 53.938 52.037 0.090 0.000 0.623 38 A CB -0.566 18.480 19.000 0.077 0.000 0.818 38 A HN 0.677 nan 8.150 nan 0.000 0.443 39 E N -0.170 120.086 120.200 0.093 0.000 2.031 39 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 39 E C 2.213 178.898 176.600 0.143 0.000 0.994 39 E CA 1.114 57.572 56.400 0.096 0.000 0.800 39 E CB -0.266 29.499 29.700 0.108 0.000 0.752 39 E HN 0.519 nan 8.360 nan 0.000 0.447 40 A N 1.177 124.125 122.820 0.214 0.000 1.902 40 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 40 A C 2.370 180.137 177.584 0.306 0.000 1.181 40 A CA 1.920 54.188 52.037 0.385 0.000 0.623 40 A CB -0.737 18.442 19.000 0.297 0.000 0.818 40 A HN 0.423 nan 8.150 nan 0.000 0.443 41 A N -0.272 122.664 122.820 0.193 0.000 1.877 41 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 41 A C 2.169 179.823 177.584 0.117 0.000 1.186 41 A CA 1.511 53.639 52.037 0.152 0.000 0.620 41 A CB -0.599 18.479 19.000 0.129 0.000 0.822 41 A HN 0.469 nan 8.150 nan 0.000 0.443 42 L N -0.933 120.358 121.223 0.113 0.000 2.093 42 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 42 L C 2.551 179.469 176.870 0.080 0.000 1.085 42 L CA 1.481 56.388 54.840 0.112 0.000 0.755 42 L CB -0.381 41.757 42.059 0.132 0.000 0.904 42 L HN 0.347 nan 8.230 nan 0.000 0.435 43 K N -0.022 120.352 120.400 -0.043 0.000 2.097 43 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 43 K C 2.123 178.499 176.600 -0.375 0.000 1.049 43 K CA 1.229 57.314 56.287 -0.337 0.000 0.933 43 K CB -0.377 31.720 32.500 -0.672 0.000 0.717 43 K HN 0.392 nan 8.250 nan 0.000 0.442 44 G N 1.409 110.122 108.800 -0.145 0.000 2.402 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 44 G C 1.408 176.266 174.900 -0.071 0.000 1.162 44 G CA 0.393 45.456 45.100 -0.060 0.000 0.777 44 G HN 0.163 nan 8.290 nan 0.000 0.539 45 L N 0.313 121.504 121.223 -0.054 0.000 2.042 45 L HA -0.028 4.311 4.340 -0.000 0.000 0.210 45 L C 2.533 179.304 176.870 -0.166 0.000 1.076 45 L CA 2.141 56.914 54.840 -0.111 0.000 0.749 45 L CB -0.944 41.043 42.059 -0.120 0.000 0.893 45 L HN 0.343 nan 8.230 nan 0.000 0.432 46 H N -0.864 118.113 119.070 -0.154 0.000 2.319 46 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 46 H C 2.223 177.439 175.328 -0.187 0.000 1.092 46 H CA 2.331 58.275 56.048 -0.174 0.000 1.302 46 H CB -0.260 29.362 29.762 -0.235 0.000 1.373 46 H HN 0.296 nan 8.280 nan 0.000 0.497 47 L N -0.320 120.827 121.223 -0.125 0.000 2.042 47 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 47 L C 2.679 179.498 176.870 -0.085 0.000 1.076 47 L CA 0.964 55.716 54.840 -0.147 0.000 0.749 47 L CB -0.546 41.386 42.059 -0.213 0.000 0.893 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 A N -0.550 122.222 122.820 -0.079 0.000 2.019 48 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 48 A C 1.805 179.349 177.584 -0.066 0.000 1.164 48 A CA 1.178 53.178 52.037 -0.062 0.000 0.644 48 A CB -0.235 18.726 19.000 -0.065 0.000 0.805 48 A HN 0.262 nan 8.150 nan 0.000 0.449 49 R N -0.866 119.586 120.500 -0.080 0.000 2.586 49 R HA 0.241 4.580 4.340 -0.000 0.000 0.306 49 R C 0.947 177.218 176.300 -0.048 0.000 1.079 49 R CA 0.257 56.314 56.100 -0.072 0.000 1.083 49 R CB -0.948 29.291 30.300 -0.102 0.000 1.306 49 R HN 0.689 nan 8.270 nan 0.000 0.567 50 G N 1.544 110.318 108.800 -0.043 0.000 2.249 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 50 G C -0.142 174.742 174.900 -0.026 0.000 1.036 50 G CA 0.372 45.453 45.100 -0.032 0.000 0.824 50 G HN 0.419 nan 8.290 nan 0.000 0.504 51 Q N -1.513 118.270 119.800 -0.029 0.000 2.413 51 Q HA 0.699 5.039 4.340 -0.000 0.000 0.276 51 Q C -0.675 175.255 176.000 -0.116 0.000 1.099 51 Q CA -0.990 54.801 55.803 -0.021 0.000 0.814 51 Q CB 3.252 32.039 28.738 0.081 0.000 1.379 51 Q HN 0.465 nan 8.270 nan 0.000 0.436 52 V N 0.591 120.398 119.914 -0.179 0.000 2.459 52 V HA 0.880 5.000 4.120 -0.000 0.000 0.295 52 V C -1.221 174.509 176.094 -0.607 0.000 1.029 52 V CA -0.238 61.821 62.300 -0.402 0.000 0.874 52 V CB 1.157 32.785 31.823 -0.324 0.000 0.985 52 V HN 0.888 nan 8.190 nan 0.000 0.438 53 A N 5.772 128.047 122.820 -0.909 0.000 2.350 53 A HA 0.991 5.311 4.320 -0.000 0.000 0.318 53 A C -1.487 175.405 177.584 -1.153 0.000 1.132 53 A CA -0.719 50.758 52.037 -0.934 0.000 0.811 53 A CB 1.244 19.627 19.000 -1.028 0.000 1.313 53 A HN 0.967 nan 8.150 nan 0.000 0.454 54 W N -0.715 120.406 121.300 -0.298 0.000 3.040 54 W HA 0.623 5.283 4.660 -0.000 0.000 0.344 54 W C 0.550 176.888 176.519 -0.302 0.000 1.201 54 W CA 0.523 57.714 57.345 -0.255 0.000 1.119 54 W CB 1.119 30.464 29.460 -0.192 0.000 1.478 54 W HN 1.693 nan 8.180 nan 0.000 0.586 55 G N 0.277 109.016 108.800 -0.102 0.000 2.725 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 55 G C -0.356 174.075 174.900 -0.782 0.000 1.357 55 G CA -0.180 44.661 45.100 -0.431 0.000 0.866 55 G HN 0.829 nan 8.290 nan 0.000 0.548 56 H N -0.579 118.373 119.070 -0.197 0.000 2.923 56 H HA 0.386 4.941 4.556 -0.000 0.000 0.268 56 H C 1.252 176.481 175.328 -0.165 0.000 1.148 56 H CA 0.592 56.447 56.048 -0.322 0.000 1.146 56 H CB 0.706 29.906 29.762 -0.935 0.000 1.607 56 H HN 0.523 nan 8.280 nan 0.000 0.566 57 S N 1.933 117.600 115.700 -0.055 0.000 2.400 57 S HA 0.128 4.598 4.470 -0.000 0.000 0.295 57 S C 1.527 176.118 174.600 -0.014 0.000 1.113 57 S CA -0.669 57.523 58.200 -0.013 0.000 1.064 57 S CB -0.142 63.049 63.200 -0.015 0.000 0.990 57 S HN 0.437 nan 8.310 nan 0.000 0.502 58 I N 4.941 125.514 120.570 0.005 0.000 2.756 58 I HA -0.011 4.159 4.170 -0.000 0.000 0.262 58 I C 1.518 177.633 176.117 -0.003 0.000 1.225 58 I CA 1.089 62.393 61.300 0.007 0.000 1.472 58 I CB -0.103 37.910 38.000 0.021 0.000 1.094 58 I HN 0.615 nan 8.210 nan 0.000 0.454 59 L N 0.833 122.051 121.223 -0.009 0.000 2.017 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 59 L C 2.281 179.148 176.870 -0.006 0.000 1.073 59 L CA 1.715 56.547 54.840 -0.014 0.000 0.745 59 L CB -0.766 41.284 42.059 -0.015 0.000 0.894 59 L HN 0.357 nan 8.230 nan 0.000 0.432 60 D N -0.130 120.266 120.400 -0.007 0.000 2.144 60 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 60 D C 2.379 178.686 176.300 0.012 0.000 0.978 60 D CA 1.057 55.054 54.000 -0.005 0.000 0.833 60 D CB -0.006 40.780 40.800 -0.023 0.000 0.961 60 D HN 0.303 nan 8.370 nan 0.000 0.470 61 L N 0.496 121.726 121.223 0.011 0.000 2.079 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 61 L C 2.567 179.556 176.870 0.199 0.000 1.081 61 L CA 0.721 55.610 54.840 0.081 0.000 0.752 61 L CB -0.264 41.824 42.059 0.047 0.000 0.896 61 L HN 0.043 nan 8.230 nan 0.000 0.433 62 L N -0.943 120.329 121.223 0.083 0.000 2.131 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 62 L C 2.762 179.660 176.870 0.047 0.000 1.087 62 L CA 0.834 55.701 54.840 0.045 0.000 0.767 62 L CB -0.520 41.514 42.059 -0.042 0.000 0.917 62 L HN 0.190 nan 8.230 nan 0.000 0.441 63 A N -0.548 122.296 122.820 0.041 0.000 2.014 63 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 63 A C 1.568 179.187 177.584 0.059 0.000 1.163 63 A CA 1.481 53.538 52.037 0.033 0.000 0.652 63 A CB -0.283 18.727 19.000 0.017 0.000 0.808 63 A HN 0.315 nan 8.150 nan 0.000 0.449 64 D N -0.386 120.080 120.400 0.110 0.000 2.340 64 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 64 D C 0.379 176.809 176.300 0.217 0.000 1.039 64 D CA 0.037 54.130 54.000 0.156 0.000 0.866 64 D CB -0.074 40.810 40.800 0.140 0.000 0.913 64 D HN 0.375 nan 8.370 nan 0.000 0.523 65 L N 1.426 122.713 121.223 0.107 0.000 2.467 65 L HA 0.162 4.501 4.340 -0.000 0.000 0.270 65 L C -1.746 175.110 176.870 -0.023 0.000 1.205 65 L CA -1.514 53.286 54.840 -0.066 0.000 0.828 65 L CB -0.059 41.954 42.059 -0.076 0.000 1.101 65 L HN -0.236 nan 8.230 nan 0.000 0.479 66 P HA -0.074 nan 4.420 nan 0.000 0.267 66 P C 0.395 177.688 177.300 -0.011 0.000 1.201 66 P CA -0.021 63.064 63.100 -0.026 0.000 0.775 66 P CB 0.479 32.152 31.700 -0.044 0.000 0.854 67 E N 1.789 121.987 120.200 -0.003 0.000 2.160 67 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 67 E C 1.112 177.713 176.600 0.001 0.000 0.991 67 E CA 1.375 57.776 56.400 0.003 0.000 0.810 67 E CB -0.139 29.562 29.700 0.002 0.000 0.742 67 E HN 0.543 nan 8.360 nan 0.000 0.466 68 D N -0.070 120.326 120.400 -0.008 0.000 2.378 68 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 68 D C 0.196 176.491 176.300 -0.008 0.000 1.012 68 D CA 0.184 54.178 54.000 -0.010 0.000 0.905 68 D CB 0.176 40.964 40.800 -0.020 0.000 0.895 68 D HN -0.017 nan 8.370 nan 0.000 0.532 69 V N 1.780 121.694 119.914 0.000 0.000 2.364 69 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 69 V C -0.238 175.910 176.094 0.090 0.000 1.036 69 V CA -0.821 61.495 62.300 0.026 0.000 0.880 69 V CB 1.016 32.851 31.823 0.020 0.000 0.991 69 V HN 0.033 nan 8.190 nan 0.000 0.460 70 D N 4.731 125.198 120.400 0.112 0.000 2.295 70 D HA 0.346 4.986 4.640 -0.000 0.000 0.248 70 D C -0.546 175.880 176.300 0.210 0.000 1.154 70 D CA -0.129 53.943 54.000 0.120 0.000 0.857 70 D CB 1.529 42.379 40.800 0.084 0.000 1.117 70 D HN 0.281 nan 8.370 nan 0.000 0.468 71 V N 6.255 126.221 119.914 0.087 0.000 2.328 71 V HA 0.362 4.481 4.120 -0.000 0.000 0.278 71 V C -1.804 174.233 176.094 -0.095 0.000 1.021 71 V CA -1.469 60.790 62.300 -0.068 0.000 0.838 71 V CB 0.951 32.699 31.823 -0.124 0.000 0.999 71 V HN 0.665 nan 8.190 nan 0.000 0.447 72 P HA 0.132 nan 4.420 nan 0.000 0.269 72 P C 0.817 178.058 177.300 -0.099 0.000 1.215 72 P CA -0.239 62.817 63.100 -0.074 0.000 0.780 72 P CB 0.951 32.620 31.700 -0.051 0.000 0.898 73 E N 1.970 122.134 120.200 -0.060 0.000 2.160 73 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 73 E C 1.281 177.844 176.600 -0.062 0.000 0.991 73 E CA 1.783 58.150 56.400 -0.055 0.000 0.810 73 E CB -0.528 29.152 29.700 -0.034 0.000 0.742 73 E HN 0.509 nan 8.360 nan 0.000 0.466 74 D N 0.164 120.529 120.400 -0.058 0.000 2.219 74 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 74 D C 1.887 178.141 176.300 -0.077 0.000 0.970 74 D CA 0.808 54.777 54.000 -0.052 0.000 0.851 74 D CB -0.435 40.345 40.800 -0.033 0.000 0.943 74 D HN 0.380 nan 8.370 nan 0.000 0.488 75 L N 0.147 121.292 121.223 -0.131 0.000 2.156 75 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 75 L C 2.646 179.436 176.870 -0.134 0.000 1.095 75 L CA 0.376 55.111 54.840 -0.176 0.000 0.770 75 L CB -0.154 41.688 42.059 -0.363 0.000 0.914 75 L HN -0.032 nan 8.230 nan 0.000 0.439 76 V N -0.472 119.374 119.914 -0.114 0.000 2.358 76 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 76 V C 2.500 178.559 176.094 -0.058 0.000 1.047 76 V CA 1.449 63.701 62.300 -0.080 0.000 1.035 76 V CB -0.378 31.407 31.823 -0.065 0.000 0.658 76 V HN 0.387 nan 8.190 nan 0.000 0.452 77 E N 0.494 120.663 120.200 -0.052 0.000 2.072 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 77 E C 2.374 178.952 176.600 -0.037 0.000 0.985 77 E CA 1.445 57.822 56.400 -0.038 0.000 0.801 77 E CB -0.619 29.064 29.700 -0.029 0.000 0.750 77 E HN 0.550 nan 8.360 nan 0.000 0.452 78 A N 1.603 124.400 122.820 -0.038 0.000 1.908 78 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 78 A C 2.443 180.009 177.584 -0.030 0.000 1.181 78 A CA 2.244 54.267 52.037 -0.023 0.000 0.627 78 A CB -0.679 18.308 19.000 -0.021 0.000 0.818 78 A HN 0.270 nan 8.150 nan 0.000 0.445 79 A N 0.003 122.798 122.820 -0.042 0.000 1.883 79 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 79 A C 2.103 179.660 177.584 -0.045 0.000 1.186 79 A CA 1.956 53.971 52.037 -0.036 0.000 0.624 79 A CB -0.507 18.468 19.000 -0.042 0.000 0.822 79 A HN 0.577 nan 8.150 nan 0.000 0.444 80 K N -0.510 119.859 120.400 -0.050 0.000 2.097 80 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 80 K C 1.860 178.399 176.600 -0.101 0.000 1.049 80 K CA 1.398 57.650 56.287 -0.058 0.000 0.933 80 K CB -0.367 32.106 32.500 -0.046 0.000 0.717 80 K HN 0.342 nan 8.250 nan 0.000 0.442 81 V N 1.813 121.659 119.914 -0.112 0.000 2.270 81 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 81 V C 2.196 178.040 176.094 -0.416 0.000 1.043 81 V CA 1.507 63.684 62.300 -0.205 0.000 1.014 81 V CB -0.408 31.356 31.823 -0.098 0.000 0.645 81 V HN 0.257 nan 8.190 nan 0.000 0.447 82 L N -0.078 121.020 121.223 -0.208 0.000 2.191 82 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 82 L C 2.192 178.993 176.870 -0.115 0.000 1.103 82 L CA 1.223 55.987 54.840 -0.127 0.000 0.769 82 L CB -0.661 41.429 42.059 0.052 0.000 0.908 82 L HN 0.343 nan 8.230 nan 0.000 0.438 83 D N -0.031 120.311 120.400 -0.097 0.000 2.219 83 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 83 D C 1.878 178.186 176.300 0.014 0.000 0.970 83 D CA 0.840 54.840 54.000 -0.001 0.000 0.851 83 D CB 0.038 40.837 40.800 -0.002 0.000 0.943 83 D HN 0.120 nan 8.370 nan 0.000 0.488 84 K N -0.085 120.235 120.400 -0.134 0.000 2.525 84 K HA -0.002 4.318 4.320 -0.000 0.000 0.192 84 K C 0.995 177.656 176.600 0.103 0.000 1.029 84 K CA 0.140 56.389 56.287 -0.063 0.000 1.029 84 K CB -0.175 32.235 32.500 -0.150 0.000 0.814 84 K HN 0.472 nan 8.250 nan 0.000 0.503 85 Y N -1.648 118.752 120.300 0.167 0.000 2.458 85 Y HA -0.004 4.546 4.550 -0.000 0.000 0.256 85 Y C 1.840 177.852 175.900 0.186 0.000 1.159 85 Y CA -0.571 57.609 58.100 0.133 0.000 1.261 85 Y CB 0.208 38.731 38.460 0.104 0.000 1.119 85 Y HN -0.031 nan 8.280 nan 0.000 0.524 86 Y N 0.709 121.169 120.300 0.267 0.000 2.153 86 Y HA -0.174 4.375 4.550 -0.000 0.000 0.289 86 Y C 1.764 177.831 175.900 0.278 0.000 1.127 86 Y CA 1.530 59.808 58.100 0.297 0.000 1.131 86 Y CB -0.253 38.316 38.460 0.181 0.000 0.995 86 Y HN 0.030 nan 8.280 nan 0.000 0.505 87 I N -0.781 119.780 120.570 -0.016 0.000 2.729 87 I HA 0.008 4.178 4.170 -0.000 0.000 0.256 87 I C -0.933 175.204 176.117 0.034 0.000 1.115 87 I CA -0.004 61.270 61.300 -0.043 0.000 1.446 87 I CB -0.812 37.242 38.000 0.090 0.000 1.176 87 I HN 0.044 nan 8.210 nan 0.000 0.446 88 P HA -0.153 nan 4.420 nan 0.000 0.221 88 P C 1.362 178.787 177.300 0.209 0.000 1.145 88 P CA 1.546 64.738 63.100 0.154 0.000 0.795 88 P CB -0.279 31.532 31.700 0.185 0.000 0.775 89 T N -3.942 110.528 114.554 -0.141 0.000 3.072 89 T HA 0.023 4.372 4.350 -0.000 0.000 0.266 89 T C 1.568 175.901 174.700 -0.612 0.000 1.127 89 T CA 0.771 62.511 62.100 -0.599 0.000 1.107 89 T CB -0.314 68.156 68.868 -0.664 0.000 0.910 89 T HN 0.181 nan 8.240 nan 0.000 0.513 90 R N -1.294 118.845 120.500 -0.602 0.000 2.513 90 R HA 0.284 4.624 4.340 -0.000 0.000 0.245 90 R C -0.681 175.161 176.300 -0.764 0.000 0.908 90 R CA -0.159 55.413 56.100 -0.880 0.000 1.023 90 R CB 0.756 30.236 30.300 -1.367 0.000 1.338 90 R HN 0.383 nan 8.270 nan 0.000 0.575 91 Y N 0.715 120.932 120.300 -0.138 0.000 2.328 91 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 91 Y C -1.788 174.139 175.900 0.044 0.000 0.958 91 Y CA -2.610 55.452 58.100 -0.063 0.000 1.167 91 Y CB 1.898 40.302 38.460 -0.094 0.000 1.151 91 Y HN -0.142 nan 8.280 nan 0.000 0.470 92 P HA -0.209 nan 4.420 nan 0.000 0.216 92 P C 0.912 178.319 177.300 0.179 0.000 1.153 92 P CA 1.785 65.008 63.100 0.204 0.000 0.858 92 P CB 0.234 32.020 31.700 0.143 0.000 0.789 93 D N -0.536 119.939 120.400 0.126 0.000 2.392 93 D HA -0.069 4.571 4.640 -0.000 0.000 0.228 93 D C 1.345 177.642 176.300 -0.004 0.000 1.003 93 D CA 0.714 54.748 54.000 0.057 0.000 0.917 93 D CB -0.888 39.930 40.800 0.030 0.000 0.890 93 D HN 0.144 nan 8.370 nan 0.000 0.532 94 A N -0.304 122.493 122.820 -0.038 0.000 2.251 94 A HA 0.036 4.355 4.320 -0.000 0.000 0.209 94 A C 0.426 177.666 177.584 -0.573 0.000 1.187 94 A CA 0.113 51.989 52.037 -0.270 0.000 0.823 94 A CB -0.229 18.576 19.000 -0.325 0.000 0.846 94 A HN 0.327 nan 8.150 nan 0.000 0.486 95 H N -2.284 116.738 119.070 -0.079 0.000 2.865 95 H HA 0.249 4.805 4.556 -0.000 0.000 0.372 95 H C -2.025 173.253 175.328 -0.083 0.000 1.173 95 H CA -1.682 54.245 56.048 -0.202 0.000 1.147 95 H CB 1.112 30.507 29.762 -0.613 0.000 1.805 95 H HN -0.089 nan 8.280 nan 0.000 0.553 96 P HA -0.056 nan 4.420 nan 0.000 0.216 96 P C -0.173 177.193 177.300 0.109 0.000 1.150 96 P CA 1.463 64.608 63.100 0.075 0.000 0.837 96 P CB 0.535 32.277 31.700 0.070 0.000 0.786 97 A N -2.723 120.204 122.820 0.178 0.000 2.610 97 A HA 0.632 4.951 4.320 -0.000 0.000 0.291 97 A C -0.111 177.611 177.584 0.230 0.000 1.086 97 A CA -0.222 51.913 52.037 0.163 0.000 0.677 97 A CB 0.823 19.892 19.000 0.114 0.000 1.278 97 A HN 0.303 nan 8.150 nan 0.000 0.414 98 G N -0.035 108.848 108.800 0.138 0.000 2.877 98 G HA2 0.030 3.990 3.960 -0.000 0.000 0.279 98 G HA3 0.030 3.990 3.960 -0.000 0.000 0.279 98 G C -2.415 172.573 174.900 0.147 0.000 1.431 98 G CA -0.186 44.974 45.100 0.100 0.000 0.883 98 G HN 1.025 nan 8.290 nan 0.000 0.547 99 P HA 0.457 nan 4.420 nan 0.000 0.274 99 P C 1.011 178.403 177.300 0.154 0.000 1.246 99 P CA 0.585 63.741 63.100 0.094 0.000 0.795 99 P CB 0.934 32.660 31.700 0.042 0.000 1.006 100 A N 2.218 125.131 122.820 0.156 0.000 1.902 100 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 100 A C 2.301 180.004 177.584 0.199 0.000 1.181 100 A CA 2.289 54.451 52.037 0.208 0.000 0.623 100 A CB -1.727 17.340 19.000 0.110 0.000 0.818 100 A HN 0.597 nan 8.150 nan 0.000 0.443 101 A N 0.810 123.678 122.820 0.080 0.000 1.997 101 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 101 A C 2.165 179.825 177.584 0.126 0.000 1.172 101 A CA 2.001 54.089 52.037 0.085 0.000 0.645 101 A CB -0.607 18.424 19.000 0.051 0.000 0.813 101 A HN 0.765 nan 8.150 nan 0.000 0.454 102 R N -1.357 119.139 120.500 -0.007 0.000 2.280 102 R HA -0.042 4.298 4.340 -0.000 0.000 0.207 102 R C 0.858 177.004 176.300 -0.256 0.000 1.043 102 R CA 1.495 57.512 56.100 -0.139 0.000 1.006 102 R CB -0.656 29.492 30.300 -0.252 0.000 0.885 102 R HN 0.602 nan 8.270 nan 0.000 0.467 103 H N -0.787 118.212 119.070 -0.119 0.000 2.536 103 H HA 0.188 4.744 4.556 -0.000 0.000 0.276 103 H C -0.852 174.092 175.328 -0.639 0.000 1.019 103 H CA 0.189 55.995 56.048 -0.403 0.000 1.159 103 H CB 0.034 29.346 29.762 -0.749 0.000 1.373 103 H HN 0.154 nan 8.280 nan 0.000 0.584 104 Y N 0.025 120.352 120.300 0.044 0.000 2.446 104 Y HA 0.379 4.929 4.550 -0.000 0.000 0.345 104 Y C 0.595 176.551 175.900 0.094 0.000 0.984 104 Y CA -1.257 56.879 58.100 0.060 0.000 1.058 104 Y CB 1.697 40.178 38.460 0.034 0.000 1.220 104 Y HN -0.028 nan 8.280 nan 0.000 0.455 105 T N -1.712 112.883 114.554 0.068 0.000 2.927 105 T HA 0.393 4.743 4.350 -0.000 0.000 0.286 105 T C 0.956 175.317 174.700 -0.566 0.000 1.040 105 T CA -0.959 61.054 62.100 -0.145 0.000 1.010 105 T CB 1.932 70.716 68.868 -0.139 0.000 1.177 105 T HN 0.743 nan 8.240 nan 0.000 0.546 106 R N -0.323 119.516 120.500 -1.102 0.000 2.081 106 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 106 R C 2.146 178.199 176.300 -0.412 0.000 1.131 106 R CA 1.284 56.696 56.100 -1.147 0.000 0.960 106 R CB -0.706 29.061 30.300 -0.888 0.000 0.856 106 R HN 0.752 nan 8.270 nan 0.000 0.436 107 L N 0.536 121.600 121.223 -0.264 0.000 2.083 107 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 107 L C 2.460 179.287 176.870 -0.071 0.000 1.083 107 L CA 1.512 56.276 54.840 -0.126 0.000 0.752 107 L CB -0.472 41.538 42.059 -0.081 0.000 0.899 107 L HN 0.328 nan 8.230 nan 0.000 0.433 108 E N 0.141 120.302 120.200 -0.065 0.000 2.058 108 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 108 E C 2.298 178.904 176.600 0.011 0.000 0.997 108 E CA 1.288 57.700 56.400 0.021 0.000 0.801 108 E CB -0.124 29.608 29.700 0.053 0.000 0.746 108 E HN 0.510 nan 8.360 nan 0.000 0.450 109 A N 1.248 124.043 122.820 -0.041 0.000 1.930 109 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 109 A C 1.865 179.451 177.584 0.004 0.000 1.175 109 A CA 1.293 53.319 52.037 -0.020 0.000 0.627 109 A CB -0.342 18.695 19.000 0.062 0.000 0.815 109 A HN 0.180 nan 8.150 nan 0.000 0.443 110 E N -0.528 119.661 120.200 -0.019 0.000 2.106 110 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 110 E C 2.022 178.638 176.600 0.027 0.000 0.984 110 E CA 1.136 57.538 56.400 0.003 0.000 0.806 110 E CB -0.159 29.532 29.700 -0.015 0.000 0.750 110 E HN 0.839 nan 8.360 nan 0.000 0.458 111 E N 1.008 121.229 120.200 0.036 0.000 2.077 111 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 111 E C 2.065 178.726 176.600 0.103 0.000 0.989 111 E CA 0.976 57.415 56.400 0.065 0.000 0.800 111 E CB -0.051 29.696 29.700 0.079 0.000 0.746 111 E HN 0.201 nan 8.360 nan 0.000 0.452 112 A N 1.174 124.070 122.820 0.127 0.000 1.902 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 112 A C 2.222 179.875 177.584 0.116 0.000 1.181 112 A CA 1.267 53.412 52.037 0.179 0.000 0.623 112 A CB -0.703 18.368 19.000 0.119 0.000 0.818 112 A HN 0.328 nan 8.150 nan 0.000 0.443 113 L N -0.492 120.775 121.223 0.074 0.000 2.046 113 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 113 L C 2.130 179.036 176.870 0.059 0.000 1.077 113 L CA 1.447 56.323 54.840 0.060 0.000 0.747 113 L CB -0.640 41.444 42.059 0.042 0.000 0.896 113 L HN 0.310 nan 8.230 nan 0.000 0.432 114 D N 0.077 120.511 120.400 0.056 0.000 2.117 114 D HA -0.162 4.477 4.640 -0.000 0.000 0.197 114 D C 2.379 178.712 176.300 0.055 0.000 0.987 114 D CA 1.255 55.285 54.000 0.050 0.000 0.829 114 D CB -0.180 40.646 40.800 0.043 0.000 0.961 114 D HN 0.271 nan 8.370 nan 0.000 0.460 115 L N 0.514 121.778 121.223 0.068 0.000 2.056 115 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 115 L C 2.536 179.445 176.870 0.064 0.000 1.078 115 L CA 1.062 55.940 54.840 0.063 0.000 0.749 115 L CB -0.442 41.664 42.059 0.080 0.000 0.901 115 L HN -0.029 nan 8.230 nan 0.000 0.433 116 A N -0.261 122.606 122.820 0.079 0.000 1.930 116 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 116 A C 2.219 179.847 177.584 0.072 0.000 1.175 116 A CA 1.716 53.799 52.037 0.078 0.000 0.627 116 A CB -0.474 18.575 19.000 0.082 0.000 0.815 116 A HN 0.400 nan 8.150 nan 0.000 0.443 117 Q N 0.467 120.305 119.800 0.065 0.000 2.124 117 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 117 Q C 1.834 177.875 176.000 0.069 0.000 0.977 117 Q CA 2.226 58.066 55.803 0.062 0.000 0.850 117 Q CB -0.363 28.405 28.738 0.050 0.000 0.901 117 Q HN 0.671 nan 8.270 nan 0.000 0.429 118 K N -0.193 120.244 120.400 0.063 0.000 2.063 118 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 118 K C 1.955 178.615 176.600 0.099 0.000 1.048 118 K CA 1.355 57.682 56.287 0.066 0.000 0.928 118 K CB -0.188 32.334 32.500 0.036 0.000 0.713 118 K HN 0.269 nan 8.250 nan 0.000 0.442 119 I N 1.253 121.874 120.570 0.086 0.000 2.179 119 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 119 I C 2.344 178.576 176.117 0.191 0.000 1.088 119 I CA 1.083 62.458 61.300 0.124 0.000 1.357 119 I CB -0.852 37.200 38.000 0.087 0.000 1.051 119 I HN 0.191 nan 8.210 nan 0.000 0.409 120 L N 0.964 122.266 121.223 0.132 0.000 2.042 120 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 120 L C 2.748 179.680 176.870 0.105 0.000 1.076 120 L CA 2.172 57.080 54.840 0.112 0.000 0.749 120 L CB -1.306 40.803 42.059 0.085 0.000 0.893 120 L HN 0.208 nan 8.230 nan 0.000 0.432 121 A N -0.901 121.986 122.820 0.111 0.000 1.930 121 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 121 A C 2.180 179.828 177.584 0.106 0.000 1.175 121 A CA 1.347 53.438 52.037 0.090 0.000 0.627 121 A CB -0.805 18.245 19.000 0.083 0.000 0.815 121 A HN 0.414 nan 8.150 nan 0.000 0.443 122 F N 0.798 120.753 119.950 0.007 0.000 2.102 122 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 122 F C 2.136 177.932 175.800 -0.007 0.000 1.105 122 F CA 2.084 60.084 58.000 -0.001 0.000 1.239 122 F CB -0.466 38.533 39.000 -0.002 0.000 0.991 122 F HN 0.015 nan 8.300 nan 0.000 0.474 123 V N 0.731 120.631 119.914 -0.024 0.000 2.343 123 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 123 V C 2.295 178.301 176.094 -0.147 0.000 1.051 123 V CA 2.404 64.613 62.300 -0.151 0.000 1.036 123 V CB -0.735 31.108 31.823 0.032 0.000 0.654 123 V HN 0.378 nan 8.190 nan 0.000 0.451 124 E N -0.100 120.064 120.200 -0.060 0.000 2.153 124 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 124 E C 2.260 178.811 176.600 -0.082 0.000 0.988 124 E CA 1.389 57.761 56.400 -0.047 0.000 0.811 124 E CB -0.115 29.581 29.700 -0.007 0.000 0.746 124 E HN 0.811 nan 8.360 nan 0.000 0.466 125 E N 0.625 120.757 120.200 -0.112 0.000 2.299 125 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 125 E C 1.299 177.789 176.600 -0.183 0.000 0.998 125 E CA 0.658 56.987 56.400 -0.119 0.000 0.851 125 E CB 0.206 29.855 29.700 -0.086 0.000 0.795 125 E HN -0.026 nan 8.360 nan 0.000 0.492 126 K N 0.615 120.833 120.400 -0.304 0.000 2.426 126 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 126 K C 1.135 177.609 176.600 -0.211 0.000 1.028 126 K CA 0.025 56.119 56.287 -0.321 0.000 1.047 126 K CB 0.303 32.468 32.500 -0.559 0.000 0.821 126 K HN 0.223 nan 8.250 nan 0.000 0.513 127 L N 0.000 121.125 121.223 -0.163 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 127 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502