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 1sko_1_B DATA FIRST_RESID 3 DATA SEQUENCE PKALTQVLSQ ANTGGVQSTL LLNNEGSLLA YSGYGDTDAR VTAAIASNIW DATA SEQUENCE AAYDRNGNQA FNEDSLKFIL MDCMEGRVAI TRVANLLLCM YAKETVGFGM DATA SEQUENCE LKAKAQALVQ YLEEPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.111 63.100 0.019 0.000 0.800 3 P CB 0.000 31.713 31.700 0.021 0.000 0.726 4 K N 0.348 120.761 120.400 0.021 0.000 2.726 4 K HA 0.301 4.620 4.320 -0.001 0.000 0.189 4 K C 1.396 178.009 176.600 0.021 0.000 1.691 4 K CA 0.653 56.952 56.287 0.020 0.000 1.250 4 K CB 0.299 32.809 32.500 0.017 0.000 1.705 4 K HN 0.328 nan 8.250 nan 0.000 0.606 5 A N 2.218 125.054 122.820 0.026 0.000 1.978 5 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 5 A C 1.887 179.498 177.584 0.046 0.000 1.170 5 A CA 1.105 53.164 52.037 0.036 0.000 0.636 5 A CB -0.371 18.654 19.000 0.041 0.000 0.810 5 A HN 0.315 nan 8.150 nan 0.000 0.448 6 L N -1.104 120.144 121.223 0.042 0.000 2.084 6 L HA -0.055 4.285 4.340 -0.001 0.000 0.202 6 L C 2.365 179.253 176.870 0.031 0.000 1.074 6 L CA 2.462 57.330 54.840 0.047 0.000 0.757 6 L CB -1.389 40.693 42.059 0.039 0.000 0.918 6 L HN 0.356 nan 8.230 nan 0.000 0.444 7 T N 0.121 114.689 114.554 0.023 0.000 2.685 7 T HA -0.300 4.049 4.350 -0.001 0.000 0.268 7 T C 1.795 176.492 174.700 -0.005 0.000 1.034 7 T CA 2.044 64.151 62.100 0.012 0.000 1.149 7 T CB -0.063 68.816 68.868 0.019 0.000 0.860 7 T HN 0.383 nan 8.240 nan 0.000 0.449 8 Q N -0.336 119.465 119.800 0.001 0.000 2.172 8 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 8 Q C 2.358 178.344 176.000 -0.024 0.000 0.964 8 Q CA 0.858 56.654 55.803 -0.010 0.000 0.855 8 Q CB 0.009 28.746 28.738 -0.002 0.000 0.918 8 Q HN 0.355 nan 8.270 nan 0.000 0.444 9 V N 0.621 120.530 119.914 -0.008 0.000 2.307 9 V HA -0.272 3.848 4.120 -0.001 0.000 0.245 9 V C 2.139 178.205 176.094 -0.047 0.000 1.045 9 V CA 1.493 63.775 62.300 -0.030 0.000 1.024 9 V CB -0.540 31.314 31.823 0.052 0.000 0.651 9 V HN 0.409 nan 8.190 nan 0.000 0.449 10 L N 0.856 122.064 121.223 -0.025 0.000 2.042 10 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 10 L C 2.815 179.641 176.870 -0.073 0.000 1.076 10 L CA 2.121 56.935 54.840 -0.042 0.000 0.749 10 L CB -1.025 41.015 42.059 -0.032 0.000 0.893 10 L HN 0.598 nan 8.230 nan 0.000 0.432 11 S N -0.300 115.359 115.700 -0.069 0.000 2.356 11 S HA -0.268 4.201 4.470 -0.001 0.000 0.223 11 S C 1.881 176.437 174.600 -0.075 0.000 1.032 11 S CA 1.209 59.364 58.200 -0.076 0.000 1.005 11 S CB -0.424 62.744 63.200 -0.054 0.000 0.867 11 S HN 0.466 nan 8.310 nan 0.000 0.449 12 Q N 0.698 120.453 119.800 -0.074 0.000 2.297 12 Q HA -0.035 4.304 4.340 -0.001 0.000 0.208 12 Q C 2.428 178.374 176.000 -0.089 0.000 0.981 12 Q CA 1.289 57.042 55.803 -0.084 0.000 0.876 12 Q CB -0.508 28.166 28.738 -0.106 0.000 0.921 12 Q HN 0.846 nan 8.270 nan 0.000 0.446 13 A N 1.107 123.873 122.820 -0.090 0.000 2.066 13 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 13 A C 0.629 178.158 177.584 -0.092 0.000 1.157 13 A CA 0.434 52.421 52.037 -0.084 0.000 0.670 13 A CB -0.259 18.699 19.000 -0.070 0.000 0.804 13 A HN 0.356 nan 8.150 nan 0.000 0.453 14 N N 1.423 120.060 118.700 -0.105 0.000 3.178 14 N HA 0.215 4.955 4.740 -0.001 0.000 0.300 14 N C -0.387 175.059 175.510 -0.106 0.000 1.242 14 N CA 0.333 53.305 53.050 -0.130 0.000 1.192 14 N CB 0.276 38.671 38.487 -0.153 0.000 1.463 14 N HN 0.491 nan 8.380 nan 0.000 0.539 15 T N -3.660 110.836 114.554 -0.096 0.000 2.916 15 T HA 0.633 4.983 4.350 -0.001 0.000 0.292 15 T C 0.931 175.582 174.700 -0.083 0.000 1.064 15 T CA -0.374 61.679 62.100 -0.078 0.000 1.011 15 T CB 1.896 70.727 68.868 -0.062 0.000 1.152 15 T HN 0.239 nan 8.240 nan 0.000 0.510 16 G N -0.506 108.252 108.800 -0.069 0.000 2.179 16 G HA2 0.195 4.155 3.960 -0.001 0.000 0.257 16 G HA3 0.195 4.155 3.960 -0.001 0.000 0.257 16 G C 1.130 175.981 174.900 -0.082 0.000 1.010 16 G CA 0.804 45.865 45.100 -0.065 0.000 0.736 16 G HN 2.450 nan 8.290 nan 0.000 0.513 17 G N -3.012 105.724 108.800 -0.105 0.000 2.218 17 G HA2 0.000 3.960 3.960 -0.001 0.000 0.216 17 G HA3 0.000 3.960 3.960 -0.001 0.000 0.216 17 G C 0.446 175.218 174.900 -0.212 0.000 0.994 17 G CA 0.267 45.285 45.100 -0.135 0.000 0.637 17 G HN 1.575 nan 8.290 nan 0.000 0.505 18 V N 2.243 122.036 119.914 -0.203 0.000 2.572 18 V HA 0.297 4.417 4.120 -0.001 0.000 0.291 18 V C 1.283 177.157 176.094 -0.367 0.000 1.039 18 V CA 0.499 62.636 62.300 -0.270 0.000 1.055 18 V CB 1.599 33.318 31.823 -0.173 0.000 0.969 18 V HN 0.380 nan 8.190 nan 0.000 0.482 19 Q N 2.423 121.868 119.800 -0.591 0.000 2.462 19 Q HA 0.182 4.522 4.340 -0.001 0.000 0.224 19 Q C 0.620 176.309 176.000 -0.518 0.000 0.911 19 Q CA 0.683 56.054 55.803 -0.721 0.000 0.925 19 Q CB 0.996 29.033 28.738 -1.168 0.000 1.063 19 Q HN 0.879 nan 8.270 nan 0.000 0.572 20 S N -0.473 115.011 115.700 -0.359 0.000 2.541 20 S HA 0.670 5.140 4.470 -0.001 0.000 0.271 20 S C -0.749 173.794 174.600 -0.095 0.000 1.133 20 S CA -0.663 57.418 58.200 -0.198 0.000 0.876 20 S CB 2.442 65.651 63.200 0.015 0.000 1.105 20 S HN -0.078 nan 8.310 nan 0.000 0.470 21 T N 2.353 116.829 114.554 -0.129 0.000 2.928 21 T HA 0.627 4.977 4.350 -0.001 0.000 0.296 21 T C -1.284 173.423 174.700 0.012 0.000 1.000 21 T CA -0.442 61.633 62.100 -0.042 0.000 0.989 21 T CB 0.814 69.642 68.868 -0.067 0.000 1.005 21 T HN 0.564 nan 8.240 nan 0.000 0.442 22 L N 3.231 124.511 121.223 0.095 0.000 2.365 22 L HA 0.636 4.975 4.340 -0.001 0.000 0.273 22 L C -0.696 176.210 176.870 0.061 0.000 1.000 22 L CA -0.665 54.269 54.840 0.157 0.000 0.819 22 L CB 1.622 43.804 42.059 0.205 0.000 1.284 22 L HN 0.457 nan 8.230 nan 0.000 0.418 23 L N 4.698 125.953 121.223 0.053 0.000 2.307 23 L HA 0.747 5.087 4.340 -0.001 0.000 0.284 23 L C -0.624 176.247 176.870 0.003 0.000 1.023 23 L CA -0.685 54.160 54.840 0.008 0.000 0.810 23 L CB 1.412 43.474 42.059 0.005 0.000 1.231 23 L HN 0.524 nan 8.230 nan 0.000 0.423 24 L N 0.334 121.538 121.223 -0.031 0.000 2.376 24 L HA 0.693 5.033 4.340 -0.001 0.000 0.258 24 L C -0.684 176.153 176.870 -0.055 0.000 1.013 24 L CA -1.096 53.724 54.840 -0.034 0.000 0.822 24 L CB 1.769 43.807 42.059 -0.034 0.000 1.388 24 L HN 0.514 nan 8.230 nan 0.000 0.413 25 N N -0.124 118.551 118.700 -0.041 0.000 2.405 25 N HA 0.231 4.970 4.740 -0.001 0.000 0.269 25 N C 0.123 175.604 175.510 -0.047 0.000 1.249 25 N CA -0.628 52.395 53.050 -0.045 0.000 0.974 25 N CB -0.022 38.450 38.487 -0.025 0.000 1.204 25 N HN 0.693 nan 8.380 nan 0.000 0.565 26 N N -0.231 118.446 118.700 -0.038 0.000 2.453 26 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 26 N C 0.232 175.753 175.510 0.019 0.000 1.041 26 N CA 0.828 53.870 53.050 -0.013 0.000 0.900 26 N CB -0.158 38.339 38.487 0.017 0.000 0.961 26 N HN 0.632 nan 8.380 nan 0.000 0.443 27 E N -0.388 119.817 120.200 0.008 0.000 2.478 27 E HA 0.183 4.532 4.350 -0.001 0.000 0.194 27 E C 0.986 177.591 176.600 0.009 0.000 1.045 27 E CA 0.258 56.667 56.400 0.014 0.000 0.868 27 E CB -0.144 29.561 29.700 0.008 0.000 0.885 27 E HN 0.342 nan 8.360 nan 0.000 0.505 28 G N 1.041 109.841 108.800 0.000 0.000 2.149 28 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 28 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 28 G C 0.115 175.009 174.900 -0.010 0.000 1.018 28 G CA 0.328 45.426 45.100 -0.003 0.000 0.728 28 G HN 0.339 nan 8.290 nan 0.000 0.508 29 S N -0.270 115.423 115.700 -0.012 0.000 2.508 29 S HA 0.731 5.201 4.470 -0.001 0.000 0.284 29 S C 0.425 175.016 174.600 -0.015 0.000 1.192 29 S CA -1.039 57.153 58.200 -0.014 0.000 1.070 29 S CB 2.519 65.713 63.200 -0.010 0.000 1.004 29 S HN 0.652 nan 8.310 nan 0.000 0.493 30 L N 4.192 125.404 121.223 -0.018 0.000 2.410 30 L HA 0.210 4.549 4.340 -0.001 0.000 0.273 30 L C 0.469 177.340 176.870 0.002 0.000 1.144 30 L CA -0.260 54.573 54.840 -0.011 0.000 0.863 30 L CB 0.492 42.531 42.059 -0.032 0.000 1.140 30 L HN 0.888 nan 8.230 nan 0.000 0.463 31 L N 4.370 125.601 121.223 0.013 0.000 2.362 31 L HA 0.327 4.667 4.340 -0.001 0.000 0.204 31 L C 0.560 177.453 176.870 0.039 0.000 1.060 31 L CA 0.402 55.252 54.840 0.018 0.000 0.827 31 L CB 0.102 42.165 42.059 0.008 0.000 1.027 31 L HN 0.701 nan 8.230 nan 0.000 0.474 32 A N -1.266 121.592 122.820 0.063 0.000 2.605 32 A HA 0.606 4.926 4.320 -0.001 0.000 0.294 32 A C -2.234 175.453 177.584 0.172 0.000 1.062 32 A CA -0.275 51.819 52.037 0.096 0.000 0.682 32 A CB 1.705 20.742 19.000 0.061 0.000 1.278 32 A HN 0.079 nan 8.150 nan 0.000 0.410 33 Y N 0.925 121.233 120.300 0.013 0.000 2.519 33 Y HA 0.664 5.213 4.550 -0.001 0.000 0.336 33 Y C -0.382 175.533 175.900 0.025 0.000 1.089 33 Y CA -0.090 58.022 58.100 0.020 0.000 1.025 33 Y CB 2.124 40.600 38.460 0.027 0.000 1.318 33 Y HN 1.501 nan 8.280 nan 0.000 0.452 34 S N 3.418 118.826 115.700 -0.487 0.000 2.588 34 S HA 0.978 5.447 4.470 -0.001 0.000 0.275 34 S C -0.277 173.870 174.600 -0.756 0.000 1.130 34 S CA -0.155 57.734 58.200 -0.519 0.000 0.855 34 S CB 1.637 64.708 63.200 -0.215 0.000 1.116 34 S HN 2.171 nan 8.310 nan 0.000 0.472 35 G N 0.472 108.990 108.800 -0.471 0.000 2.526 35 G HA2 0.298 4.258 3.960 -0.001 0.000 0.250 35 G HA3 0.298 4.258 3.960 -0.001 0.000 0.250 35 G C -1.211 173.651 174.900 -0.062 0.000 1.289 35 G CA -0.093 44.848 45.100 -0.265 0.000 0.947 35 G HN 2.264 nan 8.290 nan 0.000 0.517 36 Y N -1.961 118.340 120.300 0.002 0.000 2.597 36 Y HA 0.880 5.429 4.550 -0.001 0.000 0.340 36 Y C 0.438 176.512 175.900 0.289 0.000 1.097 36 Y CA -0.032 58.172 58.100 0.173 0.000 1.037 36 Y CB 1.371 39.893 38.460 0.104 0.000 1.305 36 Y HN 2.233 nan 8.280 nan 0.000 0.463 37 G N 0.700 109.755 108.800 0.424 0.000 2.356 37 G HA2 0.347 4.307 3.960 -0.001 0.000 0.281 37 G HA3 0.347 4.307 3.960 -0.001 0.000 0.281 37 G C -1.946 173.054 174.900 0.166 0.000 1.246 37 G CA -0.284 44.995 45.100 0.299 0.000 0.889 37 G HN 0.796 nan 8.290 nan 0.000 0.486 38 D N -0.954 119.463 120.400 0.029 0.000 3.118 38 D HA 0.375 5.014 4.640 -0.001 0.000 0.352 38 D C 1.240 177.515 176.300 -0.041 0.000 1.498 38 D CA 0.772 54.775 54.000 0.005 0.000 0.759 38 D CB 0.372 41.181 40.800 0.015 0.000 1.251 38 D HN 0.384 nan 8.370 nan 0.000 0.504 39 T N -1.790 112.732 114.554 -0.054 0.000 3.246 39 T HA 0.233 4.583 4.350 -0.001 0.000 0.231 39 T C 0.100 174.779 174.700 -0.035 0.000 0.986 39 T CA -0.065 62.008 62.100 -0.045 0.000 1.340 39 T CB 0.330 69.165 68.868 -0.056 0.000 1.063 39 T HN 0.115 nan 8.240 nan 0.000 0.427 40 D N -0.837 119.527 120.400 -0.059 0.000 2.282 40 D HA 0.213 4.852 4.640 -0.001 0.000 0.143 40 D C 0.557 176.747 176.300 -0.184 0.000 0.884 40 D CA 0.227 54.166 54.000 -0.102 0.000 1.095 40 D CB 0.249 41.006 40.800 -0.072 0.000 4.471 40 D HN 0.305 nan 8.370 nan 0.000 0.548 41 A N 4.449 127.037 122.820 -0.386 0.000 1.903 41 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 41 A C 2.012 179.431 177.584 -0.275 0.000 1.191 41 A CA 1.971 53.656 52.037 -0.587 0.000 0.638 41 A CB -0.249 18.009 19.000 -1.236 0.000 0.823 41 A HN 0.660 nan 8.150 nan 0.000 0.451 42 R N -1.000 119.379 120.500 -0.202 0.000 2.081 42 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 42 R C 2.077 178.330 176.300 -0.077 0.000 1.131 42 R CA 1.422 57.455 56.100 -0.112 0.000 0.960 42 R CB -0.528 29.722 30.300 -0.085 0.000 0.856 42 R HN 0.424 nan 8.270 nan 0.000 0.436 43 V N 0.323 120.191 119.914 -0.077 0.000 2.307 43 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 43 V C 2.175 178.245 176.094 -0.041 0.000 1.045 43 V CA 2.110 64.380 62.300 -0.050 0.000 1.024 43 V CB -0.543 31.252 31.823 -0.047 0.000 0.651 43 V HN 0.379 nan 8.190 nan 0.000 0.449 44 T N 0.478 115.001 114.554 -0.053 0.000 2.684 44 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 44 T C 2.052 176.748 174.700 -0.007 0.000 1.036 44 T CA 1.849 63.934 62.100 -0.025 0.000 1.148 44 T CB -0.457 68.405 68.868 -0.010 0.000 0.863 44 T HN 0.576 nan 8.240 nan 0.000 0.436 45 A N 1.307 124.115 122.820 -0.021 0.000 1.902 45 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 45 A C 2.639 180.221 177.584 -0.003 0.000 1.181 45 A CA 1.963 53.994 52.037 -0.011 0.000 0.623 45 A CB -1.137 17.850 19.000 -0.022 0.000 0.818 45 A HN 0.521 nan 8.150 nan 0.000 0.443 46 A N -0.007 122.807 122.820 -0.009 0.000 1.865 46 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 46 A C 2.149 179.744 177.584 0.017 0.000 1.191 46 A CA 1.649 53.687 52.037 0.002 0.000 0.623 46 A CB -0.665 18.331 19.000 -0.006 0.000 0.826 46 A HN 0.492 nan 8.150 nan 0.000 0.444 47 I N -0.330 120.249 120.570 0.015 0.000 2.226 47 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 47 I C 2.982 179.133 176.117 0.058 0.000 1.100 47 I CA 1.057 62.376 61.300 0.030 0.000 1.374 47 I CB -0.304 37.708 38.000 0.020 0.000 1.057 47 I HN 0.381 nan 8.210 nan 0.000 0.413 48 A N 0.638 123.491 122.820 0.054 0.000 1.902 48 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 48 A C 2.507 180.161 177.584 0.118 0.000 1.181 48 A CA 2.318 54.404 52.037 0.081 0.000 0.623 48 A CB -0.948 18.079 19.000 0.045 0.000 0.818 48 A HN 0.539 nan 8.150 nan 0.000 0.443 49 S N 0.687 116.434 115.700 0.079 0.000 2.383 49 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 49 S C 1.715 176.401 174.600 0.144 0.000 1.030 49 S CA 1.547 59.808 58.200 0.101 0.000 1.002 49 S CB -0.721 62.508 63.200 0.049 0.000 0.829 49 S HN 0.579 nan 8.310 nan 0.000 0.467 50 N N 1.961 120.721 118.700 0.099 0.000 2.142 50 N HA 0.101 4.840 4.740 -0.001 0.000 0.186 50 N C 1.781 177.349 175.510 0.097 0.000 1.023 50 N CA 1.489 54.586 53.050 0.079 0.000 0.852 50 N CB -0.599 37.915 38.487 0.044 0.000 0.998 50 N HN 0.480 nan 8.380 nan 0.000 0.424 51 I N 0.037 120.688 120.570 0.135 0.000 2.202 51 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 51 I C 2.406 178.672 176.117 0.249 0.000 1.091 51 I CA 0.799 62.204 61.300 0.175 0.000 1.368 51 I CB -0.098 38.020 38.000 0.198 0.000 1.058 51 I HN 0.292 nan 8.210 nan 0.000 0.410 52 W N 1.992 123.346 121.300 0.090 0.000 2.335 52 W HA -0.285 4.375 4.660 0.000 0.000 0.311 52 W C 2.552 179.119 176.519 0.079 0.000 1.213 52 W CA 2.049 59.443 57.345 0.081 0.000 1.274 52 W CB -0.181 29.292 29.460 0.022 0.000 1.148 52 W HN 0.171 nan 8.180 nan 0.000 0.498 53 A N 0.946 123.895 122.820 0.214 0.000 1.883 53 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 53 A C 2.192 179.758 177.584 -0.030 0.000 1.186 53 A CA 2.924 55.016 52.037 0.091 0.000 0.624 53 A CB -1.397 17.666 19.000 0.105 0.000 0.822 53 A HN 0.329 nan 8.150 nan 0.000 0.444 54 A N -1.478 121.312 122.820 -0.050 0.000 1.883 54 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 54 A C 2.097 179.539 177.584 -0.237 0.000 1.186 54 A CA 1.720 53.658 52.037 -0.165 0.000 0.624 54 A CB -0.828 18.028 19.000 -0.239 0.000 0.822 54 A HN 0.645 nan 8.150 nan 0.000 0.444 55 Y N -1.211 118.984 120.300 -0.174 0.000 2.475 55 Y HA -0.042 4.507 4.550 -0.001 0.000 0.289 55 Y C 2.183 177.895 175.900 -0.314 0.000 1.121 55 Y CA 0.878 58.840 58.100 -0.229 0.000 1.257 55 Y CB 0.038 38.339 38.460 -0.265 0.000 1.026 55 Y HN 0.419 nan 8.280 nan 0.000 0.555 56 D N 0.245 120.487 120.400 -0.264 0.000 2.162 56 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 56 D C 0.554 176.788 176.300 -0.110 0.000 0.967 56 D CA 0.512 54.339 54.000 -0.289 0.000 0.840 56 D CB 0.172 40.731 40.800 -0.402 0.000 0.972 56 D HN -0.022 nan 8.370 nan 0.000 0.482 57 R N 0.838 121.294 120.500 -0.074 0.000 2.267 57 R HA 0.339 4.679 4.340 -0.001 0.000 0.319 57 R C -0.561 175.716 176.300 -0.038 0.000 1.067 57 R CA 0.098 56.176 56.100 -0.036 0.000 0.936 57 R CB 0.350 30.636 30.300 -0.024 0.000 1.006 57 R HN 0.161 nan 8.270 nan 0.000 0.452 58 N N 1.368 120.054 118.700 -0.024 0.000 2.405 58 N HA 0.337 5.076 4.740 -0.001 0.000 0.274 58 N C -0.890 174.617 175.510 -0.004 0.000 1.170 58 N CA -0.470 52.573 53.050 -0.010 0.000 0.848 58 N CB 2.077 40.562 38.487 -0.003 0.000 1.629 58 N HN 0.589 nan 8.380 nan 0.000 0.481 59 G N 0.037 108.837 108.800 -0.000 0.000 3.259 59 G HA2 0.225 4.185 3.960 -0.001 0.000 0.193 59 G HA3 0.225 4.185 3.960 -0.001 0.000 0.193 59 G C -0.256 174.644 174.900 0.001 0.000 1.457 59 G CA -0.211 44.890 45.100 0.002 0.000 0.771 59 G HN 0.730 nan 8.290 nan 0.000 0.765 60 N N 0.468 119.166 118.700 -0.002 0.000 2.693 60 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 60 N C 1.401 176.903 175.510 -0.013 0.000 1.119 60 N CA 1.160 54.204 53.050 -0.010 0.000 0.717 60 N CB -0.386 38.102 38.487 0.002 0.000 1.071 60 N HN 0.747 nan 8.380 nan 0.000 0.555 61 Q N -0.526 119.270 119.800 -0.006 0.000 2.387 61 Q HA 0.234 4.573 4.340 -0.001 0.000 0.212 61 Q C 1.492 177.506 176.000 0.024 0.000 0.925 61 Q CA 0.825 56.633 55.803 0.010 0.000 0.901 61 Q CB 0.385 29.134 28.738 0.019 0.000 1.020 61 Q HN 0.323 nan 8.270 nan 0.000 0.545 62 A N -0.263 122.577 122.820 0.034 0.000 1.948 62 A HA 0.191 4.511 4.320 -0.001 0.000 0.197 62 A C 1.321 178.964 177.584 0.098 0.000 1.911 62 A CA 0.027 52.073 52.037 0.016 0.000 1.011 62 A CB -0.776 18.169 19.000 -0.092 0.000 1.119 62 A HN 0.396 nan 8.150 nan 0.000 0.621 63 F N 1.436 121.387 119.950 0.002 0.000 2.317 63 F HA 0.212 4.739 4.527 0.000 0.000 0.293 63 F C 0.656 176.458 175.800 0.005 0.000 1.085 63 F CA 0.990 58.992 58.000 0.004 0.000 1.390 63 F CB 0.145 39.147 39.000 0.003 0.000 1.077 63 F HN 0.279 nan 8.300 nan 0.000 0.517 64 N N 1.981 120.834 118.700 0.256 0.000 2.469 64 N HA 0.001 4.741 4.740 -0.001 0.000 0.239 64 N C -0.778 174.759 175.510 0.045 0.000 1.053 64 N CA -0.175 52.961 53.050 0.144 0.000 0.937 64 N CB -0.025 38.564 38.487 0.170 0.000 1.163 64 N HN 0.246 nan 8.380 nan 0.000 0.509 65 E N 2.239 122.430 120.200 -0.014 0.000 2.376 65 E HA -0.046 4.303 4.350 -0.001 0.000 0.266 65 E C -1.115 175.487 176.600 0.004 0.000 1.009 65 E CA 0.407 56.797 56.400 -0.016 0.000 0.902 65 E CB 0.489 30.165 29.700 -0.040 0.000 0.972 65 E HN 0.568 nan 8.360 nan 0.000 0.439 66 D N 3.302 123.706 120.400 0.007 0.000 2.978 66 D HA 0.060 4.699 4.640 -0.001 0.000 0.268 66 D C -0.911 175.391 176.300 0.003 0.000 1.252 66 D CA -0.235 53.771 54.000 0.009 0.000 0.771 66 D CB 0.130 40.937 40.800 0.011 0.000 1.361 66 D HN 0.344 nan 8.370 nan 0.000 0.558 67 S N 0.258 115.965 115.700 0.011 0.000 2.617 67 S HA 0.455 4.924 4.470 -0.001 0.000 0.269 67 S C 0.369 174.970 174.600 0.001 0.000 1.292 67 S CA -0.878 57.327 58.200 0.007 0.000 1.010 67 S CB 1.756 64.977 63.200 0.034 0.000 0.944 67 S HN 0.309 nan 8.310 nan 0.000 0.536 68 L N 1.636 122.824 121.223 -0.058 0.000 2.462 68 L HA 0.298 4.637 4.340 -0.001 0.000 0.272 68 L C 0.846 177.746 176.870 0.051 0.000 1.166 68 L CA 0.674 55.429 54.840 -0.140 0.000 0.880 68 L CB 0.155 41.928 42.059 -0.478 0.000 1.142 68 L HN 0.731 nan 8.230 nan 0.000 0.473 69 K N 4.947 125.441 120.400 0.157 0.000 2.387 69 K HA 0.269 4.589 4.320 -0.001 0.000 0.197 69 K C -0.437 176.480 176.600 0.529 0.000 1.127 69 K CA 0.462 56.959 56.287 0.349 0.000 0.950 69 K CB 0.633 33.284 32.500 0.252 0.000 1.017 69 K HN 0.493 nan 8.250 nan 0.000 0.519 70 F N 0.499 120.599 119.950 0.250 0.000 2.635 70 F HA 0.430 4.957 4.527 -0.000 0.000 0.314 70 F C -1.471 174.416 175.800 0.144 0.000 1.119 70 F CA -0.895 57.255 58.000 0.250 0.000 1.000 70 F CB 1.588 40.660 39.000 0.120 0.000 1.278 70 F HN -0.266 nan 8.300 nan 0.000 0.446 71 I N 6.094 126.805 120.570 0.235 0.000 2.509 71 I HA 0.498 4.668 4.170 -0.001 0.000 0.293 71 I C -1.234 175.040 176.117 0.261 0.000 1.020 71 I CA -0.780 60.621 61.300 0.169 0.000 1.088 71 I CB 2.095 40.155 38.000 0.099 0.000 1.267 71 I HN 0.376 nan 8.210 nan 0.000 0.430 72 L N 6.287 127.632 121.223 0.203 0.000 2.362 72 L HA 0.640 4.979 4.340 -0.001 0.000 0.271 72 L C -0.780 176.163 176.870 0.121 0.000 1.002 72 L CA -0.633 54.335 54.840 0.214 0.000 0.818 72 L CB 2.125 44.308 42.059 0.206 0.000 1.298 72 L HN 0.474 nan 8.230 nan 0.000 0.420 73 M N 1.775 121.482 119.600 0.180 0.000 2.326 73 M HA 0.390 4.870 4.480 -0.001 0.000 0.306 73 M C -1.491 174.957 176.300 0.246 0.000 1.054 73 M CA -0.650 54.745 55.300 0.159 0.000 0.922 73 M CB 2.241 34.920 32.600 0.132 0.000 1.632 73 M HN 0.316 nan 8.290 nan 0.000 0.436 74 D N 2.254 122.806 120.400 0.252 0.000 2.280 74 D HA 0.530 5.169 4.640 -0.001 0.000 0.236 74 D C -1.463 174.938 176.300 0.169 0.000 1.082 74 D CA -0.057 54.125 54.000 0.305 0.000 0.834 74 D CB 0.977 42.034 40.800 0.429 0.000 1.100 74 D HN 0.629 nan 8.370 nan 0.000 0.486 75 C N 4.016 123.394 119.300 0.129 0.000 2.667 75 C HA 0.322 4.781 4.460 -0.001 0.000 0.323 75 C C 1.953 176.982 174.990 0.065 0.000 1.214 75 C CA -0.799 58.269 59.018 0.082 0.000 1.721 75 C CB 1.440 29.216 27.740 0.059 0.000 2.275 75 C HN 0.690 nan 8.230 nan 0.000 0.491 76 M N 0.868 120.496 119.600 0.048 0.000 2.108 76 M HA -0.124 4.356 4.480 -0.001 0.000 0.257 76 M C 1.215 177.538 176.300 0.038 0.000 1.071 76 M CA 1.936 57.260 55.300 0.038 0.000 1.093 76 M CB -0.900 31.718 32.600 0.029 0.000 1.345 76 M HN 0.774 nan 8.290 nan 0.000 0.403 77 E N -0.746 119.478 120.200 0.040 0.000 2.624 77 E HA 0.413 4.762 4.350 -0.001 0.000 0.210 77 E C 0.365 177.023 176.600 0.096 0.000 0.997 77 E CA -0.252 56.178 56.400 0.052 0.000 0.999 77 E CB 0.699 30.420 29.700 0.035 0.000 1.040 77 E HN 0.487 nan 8.360 nan 0.000 0.469 78 G N 0.448 109.310 108.800 0.103 0.000 2.320 78 G HA2 0.352 4.312 3.960 -0.001 0.000 0.296 78 G HA3 0.352 4.312 3.960 -0.001 0.000 0.296 78 G C -1.579 173.417 174.900 0.160 0.000 1.306 78 G CA -1.034 44.179 45.100 0.188 0.000 0.836 78 G HN -0.023 nan 8.290 nan 0.000 0.517 79 R N -1.255 119.368 120.500 0.204 0.000 2.744 79 R HA 0.741 5.081 4.340 -0.001 0.000 0.279 79 R C -1.271 175.168 176.300 0.232 0.000 0.977 79 R CA -0.762 55.448 56.100 0.183 0.000 0.906 79 R CB 2.765 33.122 30.300 0.095 0.000 1.197 79 R HN 0.425 nan 8.270 nan 0.000 0.463 80 V N 1.377 121.424 119.914 0.222 0.000 2.638 80 V HA 0.718 4.838 4.120 -0.001 0.000 0.306 80 V C -0.738 175.475 176.094 0.199 0.000 1.052 80 V CA -0.862 61.560 62.300 0.202 0.000 0.885 80 V CB 1.880 33.798 31.823 0.159 0.000 0.999 80 V HN 0.923 nan 8.190 nan 0.000 0.424 81 A N 5.470 128.392 122.820 0.171 0.000 2.350 81 A HA 0.981 5.300 4.320 -0.001 0.000 0.324 81 A C -0.949 176.617 177.584 -0.031 0.000 1.118 81 A CA -0.572 51.553 52.037 0.147 0.000 0.783 81 A CB 1.055 20.218 19.000 0.273 0.000 1.236 81 A HN 0.769 nan 8.150 nan 0.000 0.457 82 I N 1.014 121.476 120.570 -0.180 0.000 2.533 82 I HA 0.630 4.800 4.170 -0.001 0.000 0.290 82 I C -0.065 175.737 176.117 -0.524 0.000 1.056 82 I CA -0.249 60.914 61.300 -0.228 0.000 1.057 82 I CB 2.502 40.522 38.000 0.032 0.000 1.240 82 I HN 0.682 nan 8.210 nan 0.000 0.423 83 T N 4.308 118.469 114.554 -0.655 0.000 2.739 83 T HA 0.470 4.820 4.350 -0.001 0.000 0.303 83 T C -1.125 173.149 174.700 -0.710 0.000 1.389 83 T CA -0.667 60.983 62.100 -0.750 0.000 1.001 83 T CB 1.822 70.212 68.868 -0.796 0.000 1.436 83 T HN 0.525 nan 8.240 nan 0.000 0.500 84 R N 0.738 120.915 120.500 -0.539 0.000 2.459 84 R HA 0.678 5.018 4.340 -0.001 0.000 0.281 84 R C -1.178 174.998 176.300 -0.207 0.000 1.050 84 R CA -0.593 55.264 56.100 -0.405 0.000 1.055 84 R CB 1.575 31.746 30.300 -0.216 0.000 1.045 84 R HN 0.324 nan 8.270 nan 0.000 0.495 85 V N 3.626 123.438 119.914 -0.169 0.000 2.488 85 V HA 0.460 4.580 4.120 -0.001 0.000 0.293 85 V C 0.391 176.443 176.094 -0.069 0.000 1.027 85 V CA 0.661 62.908 62.300 -0.088 0.000 0.862 85 V CB 0.867 32.650 31.823 -0.067 0.000 1.008 85 V HN 1.111 nan 8.190 nan 0.000 0.428 86 A N 6.414 129.208 122.820 -0.045 0.000 5.195 86 A HA -0.368 3.952 4.320 -0.001 0.000 0.339 86 A C 1.232 178.790 177.584 -0.043 0.000 1.740 86 A CA 2.284 54.300 52.037 -0.035 0.000 0.704 86 A CB -1.766 17.215 19.000 -0.032 0.000 1.441 86 A HN 1.498 nan 8.150 nan 0.000 0.397 87 N N -0.072 118.602 118.700 -0.043 0.000 2.238 87 N HA 0.494 5.234 4.740 -0.001 0.000 0.222 87 N C -0.108 175.361 175.510 -0.067 0.000 1.133 87 N CA 0.355 53.379 53.050 -0.043 0.000 0.854 87 N CB -0.237 38.235 38.487 -0.025 0.000 1.041 87 N HN 0.548 nan 8.380 nan 0.000 0.510 88 L N -0.566 120.601 121.223 -0.094 0.000 2.260 88 L HA 0.582 4.921 4.340 -0.001 0.000 0.265 88 L C -0.413 176.336 176.870 -0.202 0.000 1.015 88 L CA -1.165 53.606 54.840 -0.115 0.000 0.826 88 L CB 1.441 43.451 42.059 -0.081 0.000 1.373 88 L HN -0.180 nan 8.230 nan 0.000 0.450 89 L N 1.596 122.686 121.223 -0.222 0.000 2.346 89 L HA 0.538 4.878 4.340 -0.001 0.000 0.274 89 L C -0.859 175.879 176.870 -0.220 0.000 1.007 89 L CA -0.506 54.133 54.840 -0.334 0.000 0.818 89 L CB 2.339 44.163 42.059 -0.392 0.000 1.284 89 L HN 0.359 nan 8.230 nan 0.000 0.424 90 L N 2.684 123.761 121.223 -0.243 0.000 2.322 90 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 90 L C -1.223 175.559 176.870 -0.146 0.000 1.014 90 L CA -0.300 54.452 54.840 -0.147 0.000 0.815 90 L CB 1.791 43.773 42.059 -0.129 0.000 1.247 90 L HN 0.766 nan 8.230 nan 0.000 0.421 91 C N 6.848 126.112 119.300 -0.061 0.000 2.408 91 C HA 0.675 5.135 4.460 -0.001 0.000 0.321 91 C C -0.330 174.681 174.990 0.036 0.000 1.245 91 C CA -0.647 58.361 59.018 -0.016 0.000 1.523 91 C CB 1.153 28.903 27.740 0.017 0.000 2.178 91 C HN 0.895 nan 8.230 nan 0.000 0.488 92 M N 6.096 125.727 119.600 0.052 0.000 2.326 92 M HA 0.371 4.851 4.480 -0.001 0.000 0.306 92 M C -1.303 175.070 176.300 0.122 0.000 1.054 92 M CA -0.508 54.829 55.300 0.063 0.000 0.922 92 M CB 2.032 34.654 32.600 0.036 0.000 1.632 92 M HN 0.817 nan 8.290 nan 0.000 0.436 93 Y N 2.193 122.498 120.300 0.008 0.000 2.393 93 Y HA 0.878 5.427 4.550 -0.001 0.000 0.341 93 Y C -1.643 174.240 175.900 -0.030 0.000 0.988 93 Y CA -1.095 57.008 58.100 0.007 0.000 1.078 93 Y CB 1.426 39.895 38.460 0.016 0.000 1.203 93 Y HN 0.784 nan 8.280 nan 0.000 0.453 94 A N 5.220 127.867 122.820 -0.288 0.000 2.515 94 A HA 0.601 4.921 4.320 -0.001 0.000 0.296 94 A C -1.143 176.320 177.584 -0.202 0.000 1.094 94 A CA -1.310 50.496 52.037 -0.386 0.000 0.718 94 A CB 1.262 20.174 19.000 -0.146 0.000 1.307 94 A HN 0.798 nan 8.150 nan 0.000 0.408 95 K N 0.479 120.760 120.400 -0.199 0.000 2.380 95 K HA 0.118 4.438 4.320 -0.001 0.000 0.267 95 K C 0.240 176.827 176.600 -0.022 0.000 0.990 95 K CA 0.169 56.435 56.287 -0.034 0.000 0.946 95 K CB 0.528 32.993 32.500 -0.058 0.000 0.937 95 K HN 0.679 nan 8.250 nan 0.000 0.491 96 E N 0.057 120.262 120.200 0.008 0.000 2.401 96 E HA -0.148 4.202 4.350 -0.001 0.000 0.199 96 E C 1.263 177.805 176.600 -0.097 0.000 1.023 96 E CA 1.301 57.680 56.400 -0.036 0.000 0.859 96 E CB -0.431 29.261 29.700 -0.013 0.000 0.780 96 E HN 0.712 nan 8.360 nan 0.000 0.523 97 T N -2.300 112.207 114.554 -0.078 0.000 3.129 97 T HA 0.136 4.486 4.350 -0.001 0.000 0.251 97 T C 0.738 175.371 174.700 -0.111 0.000 1.117 97 T CA -0.284 61.762 62.100 -0.090 0.000 1.034 97 T CB -0.112 68.721 68.868 -0.058 0.000 0.968 97 T HN -0.075 nan 8.240 nan 0.000 0.526 98 V N 2.402 122.242 119.914 -0.124 0.000 2.461 98 V HA 0.576 4.695 4.120 -0.001 0.000 0.275 98 V C 1.339 177.327 176.094 -0.177 0.000 1.047 98 V CA -1.002 61.227 62.300 -0.119 0.000 0.955 98 V CB 0.560 32.325 31.823 -0.098 0.000 0.988 98 V HN 0.550 nan 8.190 nan 0.000 0.471 99 G N 2.891 111.603 108.800 -0.147 0.000 2.559 99 G HA2 0.170 4.130 3.960 -0.001 0.000 0.235 99 G HA3 0.170 4.130 3.960 -0.001 0.000 0.235 99 G C 0.509 175.334 174.900 -0.125 0.000 1.266 99 G CA -0.128 44.867 45.100 -0.175 0.000 0.847 99 G HN 0.645 nan 8.290 nan 0.000 0.583 100 F N 1.405 121.354 119.950 -0.003 0.000 2.171 100 F HA -0.067 4.459 4.527 -0.001 0.000 0.300 100 F C 2.812 178.593 175.800 -0.032 0.000 1.090 100 F CA 1.197 59.196 58.000 -0.003 0.000 1.293 100 F CB -0.056 38.941 39.000 -0.005 0.000 1.013 100 F HN 0.557 nan 8.300 nan 0.000 0.486 101 G N -0.178 108.712 108.800 0.150 0.000 2.421 101 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.216 101 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.216 101 G C 1.507 176.411 174.900 0.007 0.000 1.171 101 G CA 1.055 46.182 45.100 0.046 0.000 0.775 101 G HN 0.251 nan 8.290 nan 0.000 0.543 102 M N 0.030 119.634 119.600 0.007 0.000 2.175 102 M HA 0.172 4.652 4.480 -0.001 0.000 0.264 102 M C 2.151 178.454 176.300 0.005 0.000 1.063 102 M CA 1.078 56.374 55.300 -0.007 0.000 1.119 102 M CB -0.410 32.177 32.600 -0.021 0.000 1.377 102 M HN 0.156 nan 8.290 nan 0.000 0.415 103 L N 0.333 121.573 121.223 0.028 0.000 2.046 103 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 103 L C 2.270 179.201 176.870 0.100 0.000 1.077 103 L CA 2.071 56.950 54.840 0.065 0.000 0.747 103 L CB -1.033 41.089 42.059 0.105 0.000 0.896 103 L HN 0.477 nan 8.230 nan 0.000 0.432 104 K N -0.640 119.784 120.400 0.041 0.000 2.032 104 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 104 K C 1.972 178.510 176.600 -0.104 0.000 1.048 104 K CA 1.492 57.688 56.287 -0.152 0.000 0.927 104 K CB -0.276 31.964 32.500 -0.434 0.000 0.712 104 K HN 0.442 nan 8.250 nan 0.000 0.441 105 A N 1.265 124.047 122.820 -0.064 0.000 1.930 105 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 105 A C 1.873 179.464 177.584 0.013 0.000 1.175 105 A CA 1.550 53.568 52.037 -0.032 0.000 0.627 105 A CB -0.304 18.678 19.000 -0.030 0.000 0.815 105 A HN 0.325 nan 8.150 nan 0.000 0.443 106 K N -0.237 120.177 120.400 0.024 0.000 2.026 106 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 106 K C 2.332 178.972 176.600 0.066 0.000 1.048 106 K CA 1.153 57.458 56.287 0.029 0.000 0.929 106 K CB -0.331 32.175 32.500 0.010 0.000 0.713 106 K HN 0.428 nan 8.250 nan 0.000 0.439 107 A N 1.501 124.402 122.820 0.135 0.000 1.902 107 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 107 A C 2.062 179.763 177.584 0.196 0.000 1.181 107 A CA 1.415 53.568 52.037 0.194 0.000 0.623 107 A CB -0.453 18.769 19.000 0.370 0.000 0.818 107 A HN 0.310 nan 8.150 nan 0.000 0.443 108 Q N -0.722 119.202 119.800 0.206 0.000 2.079 108 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 108 Q C 2.452 178.511 176.000 0.098 0.000 0.974 108 Q CA 1.158 57.057 55.803 0.160 0.000 0.840 108 Q CB -0.397 28.397 28.738 0.094 0.000 0.898 108 Q HN 0.679 nan 8.270 nan 0.000 0.430 109 A N 1.047 123.909 122.820 0.070 0.000 1.892 109 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 109 A C 2.046 179.676 177.584 0.078 0.000 1.188 109 A CA 1.424 53.496 52.037 0.057 0.000 0.631 109 A CB -0.679 18.336 19.000 0.026 0.000 0.822 109 A HN 0.345 nan 8.150 nan 0.000 0.447 110 L N -0.212 121.052 121.223 0.069 0.000 2.056 110 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 110 L C 2.448 179.386 176.870 0.114 0.000 1.078 110 L CA 1.770 56.659 54.840 0.082 0.000 0.749 110 L CB -0.594 41.492 42.059 0.045 0.000 0.901 110 L HN 0.166 nan 8.230 nan 0.000 0.433 111 V N -0.267 119.700 119.914 0.089 0.000 2.252 111 V HA -0.411 3.709 4.120 -0.001 0.000 0.249 111 V C 2.586 178.725 176.094 0.075 0.000 1.056 111 V CA 2.216 64.558 62.300 0.069 0.000 1.022 111 V CB -0.770 31.096 31.823 0.071 0.000 0.641 111 V HN 0.566 nan 8.190 nan 0.000 0.445 112 Q N -1.391 118.462 119.800 0.087 0.000 2.118 112 Q HA -0.319 4.021 4.340 -0.001 0.000 0.211 112 Q C 2.184 178.241 176.000 0.094 0.000 0.998 112 Q CA 2.761 58.613 55.803 0.080 0.000 0.872 112 Q CB -0.399 28.391 28.738 0.086 0.000 0.925 112 Q HN 0.803 nan 8.270 nan 0.000 0.414 113 Y N 0.602 120.905 120.300 0.006 0.000 2.220 113 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 113 Y C 1.781 177.680 175.900 -0.002 0.000 1.129 113 Y CA 1.192 59.292 58.100 0.001 0.000 1.161 113 Y CB 0.008 38.468 38.460 -0.001 0.000 0.997 113 Y HN 0.015 nan 8.280 nan 0.000 0.522 114 L N 0.144 121.421 121.223 0.089 0.000 2.395 114 L HA -0.042 4.297 4.340 -0.001 0.000 0.218 114 L C 0.103 176.941 176.870 -0.053 0.000 1.130 114 L CA 0.613 55.455 54.840 0.005 0.000 0.826 114 L CB -0.330 41.767 42.059 0.064 0.000 0.941 114 L HN 0.156 nan 8.230 nan 0.000 0.451 115 E N 0.305 120.480 120.200 -0.042 0.000 2.130 115 E HA 0.092 4.441 4.350 -0.001 0.000 0.284 115 E C 0.114 176.665 176.600 -0.082 0.000 1.018 115 E CA -0.096 56.274 56.400 -0.049 0.000 0.817 115 E CB 1.181 30.870 29.700 -0.019 0.000 1.078 115 E HN 0.168 nan 8.360 nan 0.000 0.396 116 E N 2.009 122.152 120.200 -0.096 0.000 2.431 116 E HA 0.044 4.393 4.350 -0.001 0.000 0.200 116 E C -1.731 174.826 176.600 -0.072 0.000 0.995 116 E CA -0.422 55.937 56.400 -0.069 0.000 0.915 116 E CB -0.050 29.616 29.700 -0.057 0.000 0.930 116 E HN 0.436 nan 8.360 nan 0.000 0.496 117 P HA -0.081 nan 4.420 nan 0.000 0.261 117 P C 0.584 177.853 177.300 -0.051 0.000 1.183 117 P CA 0.462 63.514 63.100 -0.080 0.000 0.761 117 P CB 0.583 32.217 31.700 -0.111 0.000 0.785 118 L N 0.000 121.201 121.223 -0.037 0.000 2.949 118 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 118 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 118 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502