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_D 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 N N 2.352 121.067 118.700 0.025 0.000 2.727 2 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 2 N C 0.042 175.589 175.510 0.060 0.000 1.048 2 N CA 1.736 54.803 53.050 0.029 0.000 0.714 2 N CB -1.138 37.353 38.487 0.006 0.000 0.959 2 N HN 0.920 nan 8.380 nan 0.000 0.544 3 R N -4.177 116.378 120.500 0.092 0.000 3.922 3 R HA -0.262 4.077 4.340 -0.002 0.000 0.447 3 R C 1.450 177.903 176.300 0.254 0.000 1.035 3 R CA 1.351 57.554 56.100 0.173 0.000 1.289 3 R CB -2.148 28.299 30.300 0.245 0.000 1.906 3 R HN 0.657 nan 8.270 nan 0.000 0.540 4 A N 1.362 124.265 122.820 0.137 0.000 1.892 4 A HA -0.191 4.127 4.320 -0.002 0.000 0.218 4 A C 2.051 179.734 177.584 0.164 0.000 1.188 4 A CA 1.525 53.636 52.037 0.123 0.000 0.631 4 A CB -0.322 18.698 19.000 0.034 0.000 0.822 4 A HN 0.237 nan 8.150 nan 0.000 0.447 5 R N -0.075 120.490 120.500 0.108 0.000 2.120 5 R HA -0.113 4.225 4.340 -0.002 0.000 0.234 5 R C 1.430 177.781 176.300 0.085 0.000 1.123 5 R CA 1.466 57.614 56.100 0.081 0.000 0.975 5 R CB -0.831 29.497 30.300 0.047 0.000 0.866 5 R HN 0.557 nan 8.270 nan 0.000 0.446 6 D N -0.698 119.758 120.400 0.094 0.000 2.144 6 D HA -0.156 4.483 4.640 -0.002 0.000 0.200 6 D C 1.820 178.098 176.300 -0.037 0.000 0.978 6 D CA 0.905 54.909 54.000 0.007 0.000 0.833 6 D CB -0.264 40.520 40.800 -0.027 0.000 0.961 6 D HN 0.241 nan 8.370 nan 0.000 0.470 7 W N 0.653 121.949 121.300 -0.007 0.000 2.436 7 W HA 0.018 4.677 4.660 -0.002 0.000 0.284 7 W C 2.171 178.696 176.519 0.011 0.000 1.225 7 W CA -0.016 57.327 57.345 -0.003 0.000 1.271 7 W CB -0.320 29.131 29.460 -0.015 0.000 1.114 7 W HN -0.044 nan 8.180 nan 0.000 0.559 8 L N 0.522 121.875 121.223 0.217 0.000 2.093 8 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 8 L C 1.987 178.913 176.870 0.093 0.000 1.085 8 L CA 1.895 56.817 54.840 0.137 0.000 0.755 8 L CB -1.285 40.832 42.059 0.096 0.000 0.904 8 L HN 0.155 nan 8.230 nan 0.000 0.435 9 E N -0.775 119.462 120.200 0.062 0.000 2.077 9 E HA -0.293 4.056 4.350 -0.002 0.000 0.193 9 E C 2.040 178.663 176.600 0.037 0.000 0.989 9 E CA 1.088 57.510 56.400 0.037 0.000 0.800 9 E CB 0.041 29.741 29.700 0.001 0.000 0.746 9 E HN 0.330 nan 8.360 nan 0.000 0.452 10 Q N 0.996 120.791 119.800 -0.008 0.000 2.050 10 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 10 Q C 1.977 178.026 176.000 0.082 0.000 0.980 10 Q CA 1.939 57.730 55.803 -0.020 0.000 0.840 10 Q CB -0.438 28.210 28.738 -0.150 0.000 0.898 10 Q HN 0.244 nan 8.270 nan 0.000 0.424 11 A N 0.590 123.473 122.820 0.105 0.000 1.892 11 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 11 A C 2.143 179.789 177.584 0.104 0.000 1.188 11 A CA 1.910 54.017 52.037 0.117 0.000 0.631 11 A CB -0.588 18.488 19.000 0.127 0.000 0.822 11 A HN 0.452 nan 8.150 nan 0.000 0.447 12 R N -1.859 118.701 120.500 0.099 0.000 2.092 12 R HA -0.113 4.226 4.340 -0.002 0.000 0.231 12 R C 2.335 178.701 176.300 0.110 0.000 1.119 12 R CA 1.211 57.364 56.100 0.090 0.000 0.970 12 R CB -0.559 29.788 30.300 0.078 0.000 0.864 12 R HN 0.800 nan 8.270 nan 0.000 0.440 13 H N 1.023 120.111 119.070 0.031 0.000 2.387 13 H HA -0.060 4.495 4.556 -0.002 0.000 0.299 13 H C 1.213 176.581 175.328 0.067 0.000 1.090 13 H CA 1.388 57.458 56.048 0.035 0.000 1.332 13 H CB 0.272 30.037 29.762 0.006 0.000 1.386 13 H HN 0.130 nan 8.280 nan 0.000 0.516 14 N N 0.823 119.598 118.700 0.126 0.000 2.188 14 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 14 N C 2.122 177.675 175.510 0.071 0.000 1.018 14 N CA 0.599 53.703 53.050 0.089 0.000 0.858 14 N CB -0.418 38.122 38.487 0.088 0.000 0.989 14 N HN 0.296 nan 8.380 nan 0.000 0.426 15 L N 1.529 122.788 121.223 0.059 0.000 2.027 15 L HA -0.007 4.332 4.340 -0.002 0.000 0.206 15 L C 2.057 178.942 176.870 0.025 0.000 1.074 15 L CA 1.496 56.365 54.840 0.049 0.000 0.745 15 L CB -0.392 41.698 42.059 0.052 0.000 0.898 15 L HN -0.008 nan 8.230 nan 0.000 0.433 16 R N -1.516 118.985 120.500 0.001 0.000 2.105 16 R HA -0.203 4.136 4.340 -0.002 0.000 0.239 16 R C 2.384 178.654 176.300 -0.050 0.000 1.135 16 R CA 1.432 57.513 56.100 -0.032 0.000 0.967 16 R CB -0.726 29.542 30.300 -0.053 0.000 0.861 16 R HN 0.560 nan 8.270 nan 0.000 0.442 17 H N 0.343 119.312 119.070 -0.168 0.000 2.389 17 H HA -0.028 4.526 4.556 -0.002 0.000 0.299 17 H C 1.811 177.123 175.328 -0.027 0.000 1.081 17 H CA 1.455 57.423 56.048 -0.132 0.000 1.345 17 H CB 0.229 29.910 29.762 -0.135 0.000 1.393 17 H HN 0.267 nan 8.280 nan 0.000 0.520 18 A N 0.911 123.753 122.820 0.036 0.000 1.902 18 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 18 A C 2.410 179.978 177.584 -0.027 0.000 1.181 18 A CA 1.538 53.589 52.037 0.023 0.000 0.623 18 A CB -0.527 18.509 19.000 0.059 0.000 0.818 18 A HN 0.547 nan 8.150 nan 0.000 0.443 19 Q N -0.756 119.027 119.800 -0.027 0.000 2.084 19 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 19 Q C 2.190 178.154 176.000 -0.060 0.000 0.978 19 Q CA 1.349 57.136 55.803 -0.025 0.000 0.844 19 Q CB -0.472 28.257 28.738 -0.015 0.000 0.898 19 Q HN 0.675 nan 8.270 nan 0.000 0.426 20 G N -0.095 108.633 108.800 -0.121 0.000 2.422 20 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 20 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 20 G C 1.463 176.251 174.900 -0.187 0.000 1.140 20 G CA 0.817 45.826 45.100 -0.152 0.000 0.775 20 G HN 0.225 nan 8.290 nan 0.000 0.545 21 S N 0.235 115.782 115.700 -0.254 0.000 2.368 21 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 21 S C 2.158 176.721 174.600 -0.063 0.000 1.030 21 S CA 1.008 59.090 58.200 -0.196 0.000 0.999 21 S CB -0.268 62.847 63.200 -0.141 0.000 0.844 21 S HN 0.246 nan 8.310 nan 0.000 0.459 22 L N 2.241 123.472 121.223 0.013 0.000 2.012 22 L HA -0.018 4.321 4.340 -0.002 0.000 0.210 22 L C 2.301 179.224 176.870 0.088 0.000 1.073 22 L CA 2.130 57.051 54.840 0.135 0.000 0.748 22 L CB -1.436 40.690 42.059 0.112 0.000 0.891 22 L HN 0.323 nan 8.230 nan 0.000 0.431 23 G N -0.804 108.003 108.800 0.012 0.000 2.448 23 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 23 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 23 G C 1.545 176.420 174.900 -0.041 0.000 1.127 23 G CA 0.947 46.044 45.100 -0.006 0.000 0.766 23 G HN 0.450 nan 8.290 nan 0.000 0.552 24 L N 0.116 121.287 121.223 -0.087 0.000 2.554 24 L HA 0.235 4.574 4.340 -0.002 0.000 0.226 24 L C 2.121 178.887 176.870 -0.174 0.000 1.137 24 L CA 0.480 55.247 54.840 -0.122 0.000 0.863 24 L CB 0.036 42.003 42.059 -0.153 0.000 0.985 24 L HN 0.368 nan 8.230 nan 0.000 0.451 25 G N -0.267 108.400 108.800 -0.221 0.000 2.143 25 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.249 25 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.249 25 G C -0.116 174.256 174.900 -0.880 0.000 0.981 25 G CA 0.050 44.815 45.100 -0.559 0.000 0.665 25 G HN 0.322 nan 8.290 nan 0.000 0.528 26 D N 0.228 120.360 120.400 -0.446 0.000 2.563 26 D HA 0.414 5.052 4.640 -0.002 0.000 0.222 26 D C 1.298 177.543 176.300 -0.091 0.000 1.145 26 D CA -0.432 53.426 54.000 -0.236 0.000 1.001 26 D CB -0.311 40.438 40.800 -0.084 0.000 1.049 26 D HN 0.524 nan 8.370 nan 0.000 0.515 27 Y N 0.801 121.140 120.300 0.065 0.000 2.200 27 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 27 Y C 2.476 178.377 175.900 0.001 0.000 1.137 27 Y CA 0.586 58.714 58.100 0.046 0.000 1.163 27 Y CB -0.022 38.478 38.460 0.067 0.000 0.988 27 Y HN 0.322 nan 8.280 nan 0.000 0.518 28 A N -0.079 122.811 122.820 0.117 0.000 1.877 28 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 28 A C 1.799 179.244 177.584 -0.232 0.000 1.186 28 A CA 1.482 53.364 52.037 -0.259 0.000 0.620 28 A CB -1.273 17.545 19.000 -0.303 0.000 0.822 28 A HN 0.659 nan 8.150 nan 0.000 0.443 29 W N -0.229 121.012 121.300 -0.098 0.000 2.363 29 W HA -0.070 4.589 4.660 -0.002 0.000 0.296 29 W C 2.741 179.297 176.519 0.062 0.000 1.212 29 W CA 1.611 58.960 57.345 0.006 0.000 1.260 29 W CB -0.110 29.354 29.460 0.006 0.000 1.131 29 W HN 0.405 nan 8.180 nan 0.000 0.530 30 A N -0.999 121.950 122.820 0.215 0.000 1.933 30 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 30 A C 1.872 179.478 177.584 0.037 0.000 1.175 30 A CA 1.777 53.889 52.037 0.125 0.000 0.628 30 A CB -1.319 17.749 19.000 0.112 0.000 0.814 30 A HN 0.345 nan 8.150 nan 0.000 0.444 31 C N -1.989 117.245 119.300 -0.111 0.000 2.446 31 C HA -0.045 4.414 4.460 -0.002 0.000 0.277 31 C C 2.401 177.322 174.990 -0.115 0.000 1.275 31 C CA 0.879 59.682 59.018 -0.358 0.000 1.727 31 C CB -1.615 25.508 27.740 -1.029 0.000 2.010 31 C HN 0.699 nan 8.230 nan 0.000 0.486 32 F N 2.589 122.421 119.950 -0.197 0.000 2.102 32 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 32 F C 2.317 178.158 175.800 0.067 0.000 1.105 32 F CA 1.550 59.493 58.000 -0.094 0.000 1.239 32 F CB -0.607 38.207 39.000 -0.309 0.000 0.991 32 F HN 0.144 nan 8.300 nan 0.000 0.474 33 A N 0.244 123.089 122.820 0.041 0.000 2.019 33 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 33 A C 2.370 179.943 177.584 -0.018 0.000 1.164 33 A CA 1.544 53.593 52.037 0.020 0.000 0.644 33 A CB -1.447 17.736 19.000 0.304 0.000 0.805 33 A HN 0.520 nan 8.150 nan 0.000 0.449 34 A N -1.059 121.771 122.820 0.017 0.000 1.897 34 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 34 A C 2.180 179.799 177.584 0.058 0.000 1.181 34 A CA 1.604 53.673 52.037 0.054 0.000 0.620 34 A CB -0.451 18.600 19.000 0.084 0.000 0.821 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 Q N -0.412 119.421 119.800 0.056 0.000 2.124 35 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 35 Q C 1.950 177.947 176.000 -0.005 0.000 0.977 35 Q CA 1.669 57.517 55.803 0.074 0.000 0.850 35 Q CB -0.298 28.527 28.738 0.145 0.000 0.901 35 Q HN 0.670 nan 8.270 nan 0.000 0.429 36 Q N -0.304 119.408 119.800 -0.146 0.000 2.167 36 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 36 Q C 1.962 177.972 176.000 0.017 0.000 0.970 36 Q CA 1.264 57.001 55.803 -0.111 0.000 0.855 36 Q CB -0.251 28.317 28.738 -0.283 0.000 0.911 36 Q HN 0.449 nan 8.270 nan 0.000 0.438 37 A N 1.232 124.068 122.820 0.027 0.000 1.877 37 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 37 A C 2.358 179.996 177.584 0.090 0.000 1.186 37 A CA 1.919 53.999 52.037 0.071 0.000 0.620 37 A CB -0.740 18.300 19.000 0.068 0.000 0.822 37 A HN 0.367 nan 8.150 nan 0.000 0.443 38 A N -0.410 122.458 122.820 0.080 0.000 1.908 38 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 38 A C 2.075 179.713 177.584 0.091 0.000 1.181 38 A CA 1.911 54.000 52.037 0.086 0.000 0.627 38 A CB -0.603 18.441 19.000 0.074 0.000 0.818 38 A HN 0.692 nan 8.150 nan 0.000 0.445 39 E N -0.151 120.100 120.200 0.085 0.000 2.051 39 E HA -0.139 4.209 4.350 -0.002 0.000 0.192 39 E C 2.147 178.822 176.600 0.124 0.000 0.991 39 E CA 1.094 57.542 56.400 0.081 0.000 0.799 39 E CB -0.262 29.494 29.700 0.093 0.000 0.748 39 E HN 0.525 nan 8.360 nan 0.000 0.449 40 A N 1.208 124.148 122.820 0.201 0.000 1.898 40 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 40 A C 2.387 180.144 177.584 0.288 0.000 1.181 40 A CA 1.777 54.029 52.037 0.359 0.000 0.620 40 A CB -0.722 18.449 19.000 0.284 0.000 0.819 40 A HN 0.420 nan 8.150 nan 0.000 0.442 41 A N -0.298 122.633 122.820 0.185 0.000 1.877 41 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 41 A C 2.167 179.822 177.584 0.119 0.000 1.186 41 A CA 1.505 53.633 52.037 0.152 0.000 0.620 41 A CB -0.613 18.466 19.000 0.132 0.000 0.822 41 A HN 0.456 nan 8.150 nan 0.000 0.443 42 L N -0.877 120.414 121.223 0.113 0.000 2.141 42 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 42 L C 2.508 179.432 176.870 0.089 0.000 1.094 42 L CA 1.396 56.312 54.840 0.127 0.000 0.763 42 L CB -0.311 41.832 42.059 0.140 0.000 0.908 42 L HN 0.349 nan 8.230 nan 0.000 0.437 43 K N -0.197 120.159 120.400 -0.074 0.000 2.148 43 K HA -0.098 4.220 4.320 -0.002 0.000 0.204 43 K C 2.110 178.460 176.600 -0.417 0.000 1.050 43 K CA 1.117 57.163 56.287 -0.401 0.000 0.942 43 K CB -0.344 31.698 32.500 -0.764 0.000 0.724 43 K HN 0.389 nan 8.250 nan 0.000 0.446 44 G N 1.453 110.155 108.800 -0.164 0.000 2.402 44 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 44 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 44 G C 1.393 176.252 174.900 -0.069 0.000 1.162 44 G CA 0.347 45.410 45.100 -0.063 0.000 0.777 44 G HN 0.143 nan 8.290 nan 0.000 0.539 45 L N 0.267 121.467 121.223 -0.039 0.000 2.046 45 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 45 L C 2.537 179.329 176.870 -0.130 0.000 1.077 45 L CA 1.853 56.644 54.840 -0.082 0.000 0.747 45 L CB -0.960 41.051 42.059 -0.080 0.000 0.896 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 H N -0.585 118.384 119.070 -0.168 0.000 2.319 46 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 46 H C 2.311 177.516 175.328 -0.204 0.000 1.092 46 H CA 2.170 58.104 56.048 -0.190 0.000 1.302 46 H CB -0.121 29.485 29.762 -0.261 0.000 1.373 46 H HN 0.354 nan 8.280 nan 0.000 0.497 47 L N 0.207 121.346 121.223 -0.139 0.000 2.083 47 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 47 L C 2.912 179.727 176.870 -0.092 0.000 1.083 47 L CA 0.822 55.569 54.840 -0.155 0.000 0.752 47 L CB -0.415 41.513 42.059 -0.218 0.000 0.899 47 L HN 0.219 nan 8.230 nan 0.000 0.433 48 A N -0.468 122.303 122.820 -0.083 0.000 2.019 48 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 48 A C 2.000 179.541 177.584 -0.071 0.000 1.164 48 A CA 1.187 53.185 52.037 -0.064 0.000 0.644 48 A CB -0.242 18.718 19.000 -0.067 0.000 0.805 48 A HN 0.236 nan 8.150 nan 0.000 0.449 49 R N -0.997 119.449 120.500 -0.091 0.000 2.426 49 R HA 0.200 4.539 4.340 -0.002 0.000 0.263 49 R C 1.081 177.341 176.300 -0.066 0.000 0.961 49 R CA 0.430 56.478 56.100 -0.088 0.000 1.086 49 R CB -0.848 29.376 30.300 -0.126 0.000 1.186 49 R HN 0.786 nan 8.270 nan 0.000 0.537 50 G N 1.343 110.109 108.800 -0.057 0.000 2.147 50 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.244 50 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.244 50 G C -0.086 174.792 174.900 -0.037 0.000 1.005 50 G CA 0.183 45.257 45.100 -0.042 0.000 0.713 50 G HN 0.398 nan 8.290 nan 0.000 0.515 51 Q N -0.987 118.787 119.800 -0.043 0.000 2.351 51 Q HA 0.710 5.049 4.340 -0.002 0.000 0.273 51 Q C 0.194 176.132 176.000 -0.104 0.000 1.077 51 Q CA -0.730 55.061 55.803 -0.021 0.000 0.843 51 Q CB 2.892 31.677 28.738 0.079 0.000 1.367 51 Q HN 0.703 nan 8.270 nan 0.000 0.449 52 V N -2.026 117.795 119.914 -0.155 0.000 2.769 52 V HA 1.007 5.125 4.120 -0.002 0.000 0.312 52 V C -0.682 175.035 176.094 -0.628 0.000 1.058 52 V CA -0.741 61.313 62.300 -0.411 0.000 0.952 52 V CB 1.290 32.904 31.823 -0.348 0.000 1.019 52 V HN 0.851 nan 8.190 nan 0.000 0.445 53 A N 2.509 124.718 122.820 -1.019 0.000 2.515 53 A HA 0.972 5.291 4.320 -0.002 0.000 0.296 53 A C -1.644 175.189 177.584 -1.251 0.000 1.094 53 A CA -0.764 50.657 52.037 -1.025 0.000 0.718 53 A CB 1.527 19.816 19.000 -1.185 0.000 1.307 53 A HN 0.986 nan 8.150 nan 0.000 0.408 54 W N -0.282 120.835 121.300 -0.306 0.000 2.992 54 W HA 0.672 5.331 4.660 -0.002 0.000 0.342 54 W C 0.521 176.856 176.519 -0.307 0.000 1.176 54 W CA 0.409 57.599 57.345 -0.259 0.000 1.118 54 W CB 1.606 30.956 29.460 -0.184 0.000 1.457 54 W HN 1.798 nan 8.180 nan 0.000 0.573 55 G N 0.364 109.075 108.800 -0.148 0.000 2.685 55 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.387 55 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.387 55 G C -0.501 173.991 174.900 -0.681 0.000 1.324 55 G CA -0.486 44.375 45.100 -0.398 0.000 0.878 55 G HN 0.817 nan 8.290 nan 0.000 0.527 56 H N -0.647 118.302 119.070 -0.201 0.000 2.923 56 H HA 0.378 4.933 4.556 -0.002 0.000 0.268 56 H C 1.223 176.441 175.328 -0.182 0.000 1.148 56 H CA 0.589 56.441 56.048 -0.327 0.000 1.146 56 H CB 0.833 30.047 29.762 -0.914 0.000 1.607 56 H HN 0.542 nan 8.280 nan 0.000 0.566 57 S N 1.911 117.575 115.700 -0.059 0.000 2.430 57 S HA 0.139 4.608 4.470 -0.002 0.000 0.289 57 S C 1.414 176.002 174.600 -0.021 0.000 1.143 57 S CA -0.629 57.560 58.200 -0.018 0.000 1.067 57 S CB 0.102 63.295 63.200 -0.012 0.000 0.964 57 S HN 0.093 nan 8.310 nan 0.000 0.485 58 I N 5.205 125.775 120.570 -0.001 0.000 2.493 58 I HA -0.074 4.094 4.170 -0.002 0.000 0.254 58 I C 2.046 178.161 176.117 -0.004 0.000 1.160 58 I CA 0.738 62.040 61.300 0.003 0.000 1.445 58 I CB -1.323 36.685 38.000 0.012 0.000 1.086 58 I HN 0.568 nan 8.210 nan 0.000 0.433 59 L N 1.201 122.419 121.223 -0.009 0.000 1.994 59 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 59 L C 2.164 179.034 176.870 -0.001 0.000 1.071 59 L CA 1.962 56.795 54.840 -0.012 0.000 0.745 59 L CB -0.860 41.191 42.059 -0.013 0.000 0.892 59 L HN 0.192 nan 8.230 nan 0.000 0.431 60 D N -0.719 119.679 120.400 -0.002 0.000 2.117 60 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 60 D C 2.345 178.658 176.300 0.022 0.000 0.987 60 D CA 1.369 55.371 54.000 0.003 0.000 0.829 60 D CB -0.071 40.721 40.800 -0.014 0.000 0.961 60 D HN 0.339 nan 8.370 nan 0.000 0.460 61 L N 0.423 121.652 121.223 0.010 0.000 2.079 61 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 61 L C 2.566 179.566 176.870 0.217 0.000 1.081 61 L CA 0.677 55.566 54.840 0.081 0.000 0.752 61 L CB -0.265 41.810 42.059 0.026 0.000 0.896 61 L HN 0.032 nan 8.230 nan 0.000 0.433 62 L N -0.878 120.401 121.223 0.094 0.000 2.095 62 L HA -0.089 4.249 4.340 -0.002 0.000 0.204 62 L C 2.811 179.713 176.870 0.052 0.000 1.080 62 L CA 0.896 55.773 54.840 0.061 0.000 0.759 62 L CB -0.638 41.404 42.059 -0.028 0.000 0.914 62 L HN 0.191 nan 8.230 nan 0.000 0.439 63 A N -0.343 122.502 122.820 0.042 0.000 2.019 63 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 63 A C 1.613 179.227 177.584 0.050 0.000 1.164 63 A CA 1.748 53.804 52.037 0.032 0.000 0.644 63 A CB -0.355 18.657 19.000 0.020 0.000 0.805 63 A HN 0.345 nan 8.150 nan 0.000 0.449 64 D N -0.546 119.912 120.400 0.097 0.000 2.339 64 D HA 0.186 4.825 4.640 -0.002 0.000 0.217 64 D C 0.457 176.822 176.300 0.107 0.000 1.050 64 D CA -0.000 54.078 54.000 0.132 0.000 0.856 64 D CB -0.087 40.824 40.800 0.185 0.000 0.922 64 D HN 0.387 nan 8.370 nan 0.000 0.518 65 L N 1.418 122.643 121.223 0.002 0.000 2.467 65 L HA 0.146 4.485 4.340 -0.002 0.000 0.270 65 L C -1.779 175.048 176.870 -0.073 0.000 1.205 65 L CA -1.493 53.249 54.840 -0.162 0.000 0.828 65 L CB -0.173 41.819 42.059 -0.113 0.000 1.101 65 L HN -0.232 nan 8.230 nan 0.000 0.479 66 P HA -0.066 nan 4.420 nan 0.000 0.266 66 P C 0.236 177.518 177.300 -0.029 0.000 1.193 66 P CA -0.075 62.994 63.100 -0.051 0.000 0.770 66 P CB 0.381 32.042 31.700 -0.064 0.000 0.836 67 E N 2.167 122.358 120.200 -0.015 0.000 2.204 67 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 67 E C 0.705 177.302 176.600 -0.005 0.000 0.990 67 E CA 1.300 57.697 56.400 -0.006 0.000 0.821 67 E CB -0.591 29.108 29.700 -0.003 0.000 0.750 67 E HN 0.537 nan 8.360 nan 0.000 0.477 68 D N 1.361 121.752 120.400 -0.014 0.000 2.378 68 D HA -0.069 4.570 4.640 -0.002 0.000 0.222 68 D C 0.354 176.646 176.300 -0.012 0.000 0.980 68 D CA 0.276 54.267 54.000 -0.014 0.000 0.907 68 D CB 0.093 40.879 40.800 -0.023 0.000 0.899 68 D HN 0.071 nan 8.370 nan 0.000 0.527 69 V N 1.753 121.662 119.914 -0.007 0.000 2.406 69 V HA 0.055 4.173 4.120 -0.002 0.000 0.272 69 V C 0.272 176.408 176.094 0.070 0.000 1.043 69 V CA -0.641 61.666 62.300 0.012 0.000 0.915 69 V CB 1.516 33.338 31.823 -0.001 0.000 0.988 69 V HN 0.047 nan 8.190 nan 0.000 0.466 70 D N 3.845 124.299 120.400 0.089 0.000 2.325 70 D HA 0.229 4.868 4.640 -0.002 0.000 0.251 70 D C -0.674 175.749 176.300 0.206 0.000 1.196 70 D CA 0.045 54.110 54.000 0.109 0.000 0.866 70 D CB 1.781 42.632 40.800 0.086 0.000 1.101 70 D HN 0.288 nan 8.370 nan 0.000 0.476 71 V N 6.211 126.192 119.914 0.112 0.000 2.311 71 V HA 0.219 4.338 4.120 -0.002 0.000 0.275 71 V C -1.911 174.146 176.094 -0.062 0.000 1.022 71 V CA -1.509 60.792 62.300 0.002 0.000 0.830 71 V CB 1.149 32.936 31.823 -0.060 0.000 1.012 71 V HN 0.446 nan 8.190 nan 0.000 0.452 72 P HA 0.072 nan 4.420 nan 0.000 0.266 72 P C 0.853 178.098 177.300 -0.092 0.000 1.195 72 P CA -0.081 62.981 63.100 -0.064 0.000 0.768 72 P CB 0.857 32.523 31.700 -0.057 0.000 0.838 73 E N 2.405 122.572 120.200 -0.056 0.000 2.209 73 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 73 E C 1.142 177.706 176.600 -0.061 0.000 0.993 73 E CA 1.717 58.085 56.400 -0.053 0.000 0.819 73 E CB -0.406 29.275 29.700 -0.032 0.000 0.745 73 E HN 0.489 nan 8.360 nan 0.000 0.477 74 D N -0.274 120.090 120.400 -0.060 0.000 2.317 74 D HA -0.146 4.493 4.640 -0.002 0.000 0.211 74 D C 1.835 178.087 176.300 -0.080 0.000 0.966 74 D CA 0.517 54.484 54.000 -0.055 0.000 0.876 74 D CB -0.365 40.414 40.800 -0.035 0.000 0.927 74 D HN 0.356 nan 8.370 nan 0.000 0.519 75 L N 0.149 121.293 121.223 -0.133 0.000 2.131 75 L HA -0.043 4.296 4.340 -0.002 0.000 0.206 75 L C 2.552 179.336 176.870 -0.142 0.000 1.087 75 L CA 0.382 55.112 54.840 -0.183 0.000 0.767 75 L CB -0.207 41.623 42.059 -0.381 0.000 0.917 75 L HN -0.044 nan 8.230 nan 0.000 0.441 76 V N 0.224 120.063 119.914 -0.124 0.000 2.343 76 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 76 V C 2.314 178.372 176.094 -0.061 0.000 1.051 76 V CA 1.803 64.052 62.300 -0.084 0.000 1.036 76 V CB -0.467 31.316 31.823 -0.066 0.000 0.654 76 V HN 0.455 nan 8.190 nan 0.000 0.451 77 E N 0.288 120.455 120.200 -0.055 0.000 2.072 77 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 77 E C 2.314 178.890 176.600 -0.039 0.000 0.985 77 E CA 1.254 57.629 56.400 -0.041 0.000 0.801 77 E CB -0.378 29.302 29.700 -0.032 0.000 0.750 77 E HN 0.597 nan 8.360 nan 0.000 0.452 78 A N 1.343 124.138 122.820 -0.042 0.000 1.933 78 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 78 A C 2.367 179.932 177.584 -0.031 0.000 1.175 78 A CA 1.550 53.571 52.037 -0.027 0.000 0.628 78 A CB -0.615 18.371 19.000 -0.025 0.000 0.814 78 A HN 0.293 nan 8.150 nan 0.000 0.444 79 A N 0.115 122.909 122.820 -0.044 0.000 1.902 79 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 79 A C 2.089 179.648 177.584 -0.042 0.000 1.181 79 A CA 1.859 53.874 52.037 -0.036 0.000 0.623 79 A CB -0.442 18.534 19.000 -0.041 0.000 0.818 79 A HN 0.564 nan 8.150 nan 0.000 0.443 80 K N -0.491 119.880 120.400 -0.049 0.000 2.057 80 K HA -0.072 4.246 4.320 -0.002 0.000 0.207 80 K C 1.861 178.402 176.600 -0.098 0.000 1.049 80 K CA 1.428 57.681 56.287 -0.056 0.000 0.931 80 K CB -0.365 32.108 32.500 -0.045 0.000 0.714 80 K HN 0.318 nan 8.250 nan 0.000 0.440 81 V N 1.774 121.621 119.914 -0.111 0.000 2.270 81 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 81 V C 2.204 178.065 176.094 -0.389 0.000 1.043 81 V CA 1.549 63.727 62.300 -0.202 0.000 1.014 81 V CB -0.402 31.361 31.823 -0.101 0.000 0.645 81 V HN 0.260 nan 8.190 nan 0.000 0.447 82 L N -0.060 121.048 121.223 -0.191 0.000 2.131 82 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 82 L C 2.228 179.044 176.870 -0.090 0.000 1.092 82 L CA 1.321 56.099 54.840 -0.104 0.000 0.759 82 L CB -0.709 41.389 42.059 0.064 0.000 0.903 82 L HN 0.352 nan 8.230 nan 0.000 0.435 83 D N 0.294 120.650 120.400 -0.074 0.000 2.263 83 D HA -0.138 4.501 4.640 -0.002 0.000 0.208 83 D C 1.810 178.117 176.300 0.012 0.000 0.971 83 D CA 1.027 55.032 54.000 0.009 0.000 0.867 83 D CB -0.012 40.791 40.800 0.005 0.000 0.929 83 D HN 0.302 nan 8.370 nan 0.000 0.492 84 K N -0.437 119.873 120.400 -0.150 0.000 2.487 84 K HA 0.013 4.332 4.320 -0.002 0.000 0.192 84 K C 0.814 177.465 176.600 0.086 0.000 1.027 84 K CA 0.182 56.424 56.287 -0.076 0.000 1.054 84 K CB 0.171 32.574 32.500 -0.162 0.000 0.824 84 K HN 0.364 nan 8.250 nan 0.000 0.510 85 Y N -1.712 118.687 120.300 0.166 0.000 2.467 85 Y HA -0.007 4.542 4.550 -0.002 0.000 0.250 85 Y C 1.629 177.645 175.900 0.192 0.000 1.155 85 Y CA -0.646 57.531 58.100 0.128 0.000 1.249 85 Y CB 0.361 38.879 38.460 0.097 0.000 1.146 85 Y HN 0.082 nan 8.280 nan 0.000 0.524 86 Y N 0.543 121.003 120.300 0.267 0.000 2.184 86 Y HA -0.146 4.403 4.550 -0.002 0.000 0.290 86 Y C 1.693 177.747 175.900 0.257 0.000 1.129 86 Y CA 1.527 59.804 58.100 0.295 0.000 1.144 86 Y CB -0.192 38.373 38.460 0.174 0.000 0.995 86 Y HN 0.040 nan 8.280 nan 0.000 0.513 87 I N -0.899 119.664 120.570 -0.011 0.000 2.947 87 I HA 0.032 4.201 4.170 -0.002 0.000 0.263 87 I C -0.980 175.173 176.117 0.061 0.000 1.130 87 I CA -0.107 61.168 61.300 -0.042 0.000 1.448 87 I CB -0.694 37.353 38.000 0.078 0.000 1.222 87 I HN 0.020 nan 8.210 nan 0.000 0.453 88 P HA -0.162 nan 4.420 nan 0.000 0.221 88 P C 1.363 178.834 177.300 0.285 0.000 1.145 88 P CA 1.628 64.856 63.100 0.213 0.000 0.795 88 P CB -0.238 31.606 31.700 0.241 0.000 0.775 89 T N -3.892 110.603 114.554 -0.098 0.000 2.995 89 T HA 0.021 4.370 4.350 -0.002 0.000 0.269 89 T C 1.650 176.029 174.700 -0.535 0.000 1.091 89 T CA 0.768 62.544 62.100 -0.539 0.000 1.128 89 T CB -0.291 68.198 68.868 -0.632 0.000 0.891 89 T HN 0.168 nan 8.240 nan 0.000 0.492 90 R N -1.062 119.091 120.500 -0.578 0.000 2.394 90 R HA 0.288 4.627 4.340 -0.002 0.000 0.220 90 R C -0.550 175.314 176.300 -0.727 0.000 0.887 90 R CA -0.072 55.507 56.100 -0.869 0.000 1.034 90 R CB 0.602 30.079 30.300 -1.372 0.000 1.179 90 R HN 0.393 nan 8.270 nan 0.000 0.561 91 Y N 0.659 120.889 120.300 -0.117 0.000 2.328 91 Y HA 0.264 4.813 4.550 -0.002 0.000 0.337 91 Y C -1.747 174.205 175.900 0.086 0.000 0.966 91 Y CA -2.693 55.383 58.100 -0.041 0.000 1.136 91 Y CB 1.858 40.272 38.460 -0.076 0.000 1.170 91 Y HN -0.127 nan 8.280 nan 0.000 0.470 92 P HA -0.183 nan 4.420 nan 0.000 0.219 92 P C 0.780 178.209 177.300 0.215 0.000 1.146 92 P CA 1.564 64.803 63.100 0.232 0.000 0.808 92 P CB 0.245 32.036 31.700 0.151 0.000 0.779 93 D N -0.740 119.753 120.400 0.155 0.000 2.363 93 D HA -0.007 4.632 4.640 -0.002 0.000 0.226 93 D C 1.321 177.634 176.300 0.021 0.000 1.020 93 D CA 0.394 54.439 54.000 0.076 0.000 0.892 93 D CB -0.765 40.056 40.800 0.036 0.000 0.900 93 D HN 0.111 nan 8.370 nan 0.000 0.531 94 A N -0.605 122.224 122.820 0.015 0.000 2.251 94 A HA 0.121 4.440 4.320 -0.002 0.000 0.209 94 A C -0.044 177.251 177.584 -0.482 0.000 1.187 94 A CA 0.084 52.009 52.037 -0.188 0.000 0.823 94 A CB -0.377 18.509 19.000 -0.190 0.000 0.846 94 A HN 0.307 nan 8.150 nan 0.000 0.486 95 H N -1.978 117.073 119.070 -0.032 0.000 2.894 95 H HA 0.399 4.954 4.556 -0.002 0.000 0.368 95 H C -1.667 173.614 175.328 -0.077 0.000 1.181 95 H CA -1.358 54.601 56.048 -0.148 0.000 1.146 95 H CB 1.236 30.791 29.762 -0.345 0.000 1.839 95 H HN -0.083 nan 8.280 nan 0.000 0.557 96 P HA 0.127 nan 4.420 nan 0.000 0.222 96 P C -0.337 177.015 177.300 0.086 0.000 1.153 96 P CA 0.820 63.948 63.100 0.046 0.000 0.798 96 P CB 0.842 32.558 31.700 0.028 0.000 0.796 97 A N -1.512 121.395 122.820 0.145 0.000 2.610 97 A HA 0.639 4.957 4.320 -0.002 0.000 0.291 97 A C -0.184 177.544 177.584 0.239 0.000 1.086 97 A CA -0.107 52.023 52.037 0.154 0.000 0.677 97 A CB 1.010 20.080 19.000 0.116 0.000 1.278 97 A HN 0.366 nan 8.150 nan 0.000 0.414 98 G N 0.061 108.948 108.800 0.145 0.000 2.828 98 G HA2 0.091 4.050 3.960 -0.002 0.000 0.463 98 G HA3 0.091 4.050 3.960 -0.002 0.000 0.463 98 G C -2.587 172.384 174.900 0.118 0.000 1.394 98 G CA -0.222 44.936 45.100 0.095 0.000 0.862 98 G HN 1.012 nan 8.290 nan 0.000 0.540 99 P HA 0.494 nan 4.420 nan 0.000 0.274 99 P C 0.973 178.321 177.300 0.080 0.000 1.256 99 P CA 0.591 63.724 63.100 0.054 0.000 0.795 99 P CB 0.853 32.560 31.700 0.011 0.000 1.038 100 A N 0.983 123.856 122.820 0.090 0.000 1.969 100 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 100 A C 2.237 179.876 177.584 0.092 0.000 1.169 100 A CA 1.833 53.932 52.037 0.103 0.000 0.635 100 A CB -1.616 17.460 19.000 0.126 0.000 0.810 100 A HN 0.572 nan 8.150 nan 0.000 0.445 101 A N 0.973 123.812 122.820 0.031 0.000 1.978 101 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 101 A C 2.151 179.767 177.584 0.054 0.000 1.170 101 A CA 1.691 53.762 52.037 0.057 0.000 0.636 101 A CB -0.545 18.474 19.000 0.032 0.000 0.810 101 A HN 0.724 nan 8.150 nan 0.000 0.448 102 R N -1.108 119.327 120.500 -0.108 0.000 2.323 102 R HA -0.018 4.321 4.340 -0.002 0.000 0.198 102 R C 0.504 176.609 176.300 -0.324 0.000 0.988 102 R CA 1.310 57.285 56.100 -0.209 0.000 1.041 102 R CB -0.652 29.479 30.300 -0.282 0.000 0.926 102 R HN 0.624 nan 8.270 nan 0.000 0.476 103 H N -0.679 118.311 119.070 -0.133 0.000 2.524 103 H HA 0.191 4.746 4.556 -0.001 0.000 0.280 103 H C -0.936 174.011 175.328 -0.635 0.000 1.018 103 H CA 0.036 55.863 56.048 -0.368 0.000 1.165 103 H CB 0.071 29.455 29.762 -0.631 0.000 1.411 103 H HN 0.144 nan 8.280 nan 0.000 0.569 104 Y N 0.399 120.746 120.300 0.078 0.000 2.391 104 Y HA 0.304 4.852 4.550 -0.002 0.000 0.341 104 Y C 0.520 176.493 175.900 0.122 0.000 0.965 104 Y CA -1.338 56.819 58.100 0.095 0.000 1.067 104 Y CB 1.541 40.039 38.460 0.064 0.000 1.199 104 Y HN -0.005 nan 8.280 nan 0.000 0.450 105 T N -1.275 113.332 114.554 0.088 0.000 2.936 105 T HA 0.360 4.709 4.350 -0.002 0.000 0.282 105 T C 1.138 175.585 174.700 -0.422 0.000 1.003 105 T CA -0.893 61.166 62.100 -0.069 0.000 1.005 105 T CB 1.748 70.567 68.868 -0.080 0.000 1.097 105 T HN 0.776 nan 8.240 nan 0.000 0.532 106 R N -0.514 119.457 120.500 -0.883 0.000 2.081 106 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 106 R C 2.167 178.204 176.300 -0.437 0.000 1.131 106 R CA 1.266 56.680 56.100 -1.143 0.000 0.960 106 R CB -0.593 29.204 30.300 -0.837 0.000 0.856 106 R HN 0.639 nan 8.270 nan 0.000 0.436 107 L N 1.519 122.590 121.223 -0.252 0.000 2.046 107 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 107 L C 1.867 178.698 176.870 -0.065 0.000 1.077 107 L CA 1.883 56.653 54.840 -0.118 0.000 0.747 107 L CB -0.383 41.636 42.059 -0.067 0.000 0.896 107 L HN 0.210 nan 8.230 nan 0.000 0.432 108 E N -0.691 119.482 120.200 -0.045 0.000 2.085 108 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 108 E C 2.165 178.771 176.600 0.011 0.000 0.994 108 E CA 1.198 57.628 56.400 0.050 0.000 0.801 108 E CB -0.292 29.477 29.700 0.116 0.000 0.743 108 E HN 0.663 nan 8.360 nan 0.000 0.453 109 A N 1.232 124.016 122.820 -0.059 0.000 1.877 109 A HA -0.256 4.063 4.320 -0.002 0.000 0.216 109 A C 1.918 179.494 177.584 -0.013 0.000 1.186 109 A CA 1.654 53.669 52.037 -0.038 0.000 0.620 109 A CB -0.458 18.560 19.000 0.030 0.000 0.822 109 A HN 0.180 nan 8.150 nan 0.000 0.443 110 E N -0.346 119.832 120.200 -0.037 0.000 2.051 110 E HA -0.198 4.150 4.350 -0.002 0.000 0.192 110 E C 2.050 178.662 176.600 0.020 0.000 0.991 110 E CA 1.425 57.819 56.400 -0.010 0.000 0.799 110 E CB -0.173 29.509 29.700 -0.030 0.000 0.748 110 E HN 0.727 nan 8.360 nan 0.000 0.449 111 E N 0.341 120.561 120.200 0.032 0.000 2.106 111 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 111 E C 2.080 178.740 176.600 0.100 0.000 0.984 111 E CA 0.769 57.208 56.400 0.064 0.000 0.806 111 E CB -0.089 29.657 29.700 0.077 0.000 0.750 111 E HN 0.225 nan 8.360 nan 0.000 0.458 112 A N 1.228 124.123 122.820 0.125 0.000 1.933 112 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 112 A C 2.179 179.828 177.584 0.109 0.000 1.175 112 A CA 0.994 53.135 52.037 0.174 0.000 0.628 112 A CB -0.564 18.498 19.000 0.104 0.000 0.814 112 A HN 0.124 nan 8.150 nan 0.000 0.444 113 L N -0.550 120.714 121.223 0.068 0.000 2.046 113 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 113 L C 2.117 179.021 176.870 0.058 0.000 1.077 113 L CA 1.438 56.312 54.840 0.057 0.000 0.747 113 L CB -0.719 41.364 42.059 0.041 0.000 0.896 113 L HN 0.296 nan 8.230 nan 0.000 0.432 114 D N 0.220 120.652 120.400 0.054 0.000 2.117 114 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 114 D C 2.409 178.741 176.300 0.054 0.000 0.987 114 D CA 1.187 55.216 54.000 0.048 0.000 0.829 114 D CB -0.182 40.642 40.800 0.041 0.000 0.961 114 D HN 0.261 nan 8.370 nan 0.000 0.460 115 L N 0.655 121.918 121.223 0.067 0.000 2.017 115 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 115 L C 2.596 179.505 176.870 0.064 0.000 1.073 115 L CA 1.150 56.028 54.840 0.063 0.000 0.745 115 L CB -0.545 41.564 42.059 0.084 0.000 0.894 115 L HN -0.020 nan 8.230 nan 0.000 0.432 116 A N -0.273 122.594 122.820 0.079 0.000 1.908 116 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 116 A C 2.227 179.854 177.584 0.072 0.000 1.181 116 A CA 1.704 53.787 52.037 0.077 0.000 0.627 116 A CB -0.507 18.540 19.000 0.078 0.000 0.818 116 A HN 0.509 nan 8.150 nan 0.000 0.445 117 Q N -0.793 119.045 119.800 0.064 0.000 2.084 117 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 117 Q C 2.182 178.222 176.000 0.067 0.000 0.978 117 Q CA 1.641 57.481 55.803 0.062 0.000 0.844 117 Q CB -0.202 28.567 28.738 0.051 0.000 0.898 117 Q HN 0.722 nan 8.270 nan 0.000 0.426 118 K N 0.605 121.041 120.400 0.059 0.000 2.032 118 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 118 K C 1.986 178.636 176.600 0.084 0.000 1.048 118 K CA 1.183 57.504 56.287 0.058 0.000 0.927 118 K CB 0.042 32.561 32.500 0.031 0.000 0.712 118 K HN 0.108 nan 8.250 nan 0.000 0.441 119 I N 0.875 121.491 120.570 0.076 0.000 2.252 119 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 119 I C 2.160 178.388 176.117 0.185 0.000 1.102 119 I CA 0.980 62.346 61.300 0.110 0.000 1.385 119 I CB -0.758 37.285 38.000 0.072 0.000 1.064 119 I HN 0.198 nan 8.210 nan 0.000 0.414 120 L N 1.034 122.336 121.223 0.131 0.000 2.083 120 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 120 L C 2.710 179.649 176.870 0.114 0.000 1.083 120 L CA 1.902 56.813 54.840 0.118 0.000 0.752 120 L CB -0.982 41.130 42.059 0.089 0.000 0.899 120 L HN 0.177 nan 8.230 nan 0.000 0.433 121 A N -1.128 121.763 122.820 0.118 0.000 1.898 121 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 121 A C 2.268 179.932 177.584 0.133 0.000 1.181 121 A CA 1.592 53.691 52.037 0.102 0.000 0.620 121 A CB -0.977 18.078 19.000 0.092 0.000 0.819 121 A HN 0.423 nan 8.150 nan 0.000 0.442 122 F N 0.872 120.830 119.950 0.012 0.000 2.095 122 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 122 F C 2.147 177.947 175.800 -0.000 0.000 1.104 122 F CA 2.114 60.116 58.000 0.004 0.000 1.232 122 F CB -0.436 38.566 39.000 0.004 0.000 0.987 122 F HN 0.023 nan 8.300 nan 0.000 0.475 123 V N 0.688 120.629 119.914 0.046 0.000 2.287 123 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 123 V C 2.313 178.329 176.094 -0.130 0.000 1.053 123 V CA 2.423 64.657 62.300 -0.110 0.000 1.027 123 V CB -0.778 31.078 31.823 0.056 0.000 0.646 123 V HN 0.372 nan 8.190 nan 0.000 0.447 124 E N -0.439 119.734 120.200 -0.044 0.000 2.118 124 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 124 E C 2.323 178.879 176.600 -0.073 0.000 0.992 124 E CA 1.418 57.795 56.400 -0.037 0.000 0.804 124 E CB -0.123 29.578 29.700 0.002 0.000 0.741 124 E HN 0.671 nan 8.360 nan 0.000 0.458 125 E N 0.697 120.839 120.200 -0.097 0.000 2.047 125 E HA -0.197 4.151 4.350 -0.002 0.000 0.191 125 E C 1.378 177.874 176.600 -0.174 0.000 0.987 125 E CA 0.925 57.259 56.400 -0.110 0.000 0.799 125 E CB 0.228 29.875 29.700 -0.089 0.000 0.752 125 E HN -0.014 nan 8.360 nan 0.000 0.449 126 K N 0.221 120.435 120.400 -0.310 0.000 2.486 126 K HA 0.135 4.454 4.320 -0.002 0.000 0.194 126 K C 0.656 177.125 176.600 -0.218 0.000 1.033 126 K CA 0.207 56.297 56.287 -0.329 0.000 1.004 126 K CB 0.324 32.470 32.500 -0.590 0.000 0.798 126 K HN 0.207 nan 8.250 nan 0.000 0.495 127 L N 0.000 121.123 121.223 -0.166 0.000 2.949 127 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 127 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 127 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502