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 2h8v_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVDKGNLVNE PSITcYMYcL DATA SEQUENCE LEAFSLVDDE ANVDEDIMLG LLPDQLQERA QSVMGKcLPT SGSDNcNKIY DATA SEQUENCE NLAKcVQESA PDVWFVI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.278 176.300 -0.036 0.000 2.045 3 D CA 0.000 53.910 54.000 -0.150 0.000 0.868 3 D CB 0.000 40.657 40.800 -0.239 0.000 0.688 4 W N 0.182 121.516 121.300 0.057 0.000 3.132 4 W HA 0.358 4.992 4.660 -0.044 0.000 0.364 4 W C -0.308 176.236 176.519 0.041 0.000 1.129 4 W CA -0.277 57.092 57.345 0.039 0.000 1.815 4 W CB -0.308 29.165 29.460 0.021 0.000 1.099 4 W HN -0.088 nan 8.180 nan 0.000 0.605 5 V N 5.676 125.500 119.914 -0.151 0.000 2.427 5 V HA 0.135 4.229 4.120 -0.043 0.000 0.268 5 V C -1.205 174.934 176.094 0.075 0.000 1.046 5 V CA -1.196 61.045 62.300 -0.099 0.000 0.970 5 V CB 0.321 31.953 31.823 -0.317 0.000 1.001 5 V HN -0.149 nan 8.190 nan 0.000 0.476 6 P HA 0.303 nan 4.420 nan 0.000 0.277 6 P C -2.214 175.191 177.300 0.175 0.000 1.240 6 P CA -1.869 61.308 63.100 0.128 0.000 0.798 6 P CB 0.738 32.500 31.700 0.102 0.000 0.979 7 P HA -0.193 nan 4.420 nan 0.000 0.217 7 P C 1.187 178.621 177.300 0.224 0.000 1.148 7 P CA 1.482 64.713 63.100 0.218 0.000 0.828 7 P CB 0.132 31.889 31.700 0.094 0.000 0.783 8 E N -0.328 119.950 120.200 0.129 0.000 2.038 8 E HA -0.121 4.203 4.350 -0.043 0.000 0.195 8 E C 2.073 178.717 176.600 0.073 0.000 1.000 8 E CA 0.850 57.303 56.400 0.088 0.000 0.803 8 E CB -1.508 28.223 29.700 0.051 0.000 0.750 8 E HN -0.022 nan 8.360 nan 0.000 0.448 9 V N 0.661 120.588 119.914 0.022 0.000 2.636 9 V HA -0.269 3.826 4.120 -0.043 0.000 0.258 9 V C 1.656 177.649 176.094 -0.168 0.000 1.092 9 V CA 1.558 63.798 62.300 -0.100 0.000 1.110 9 V CB -0.603 31.116 31.823 -0.172 0.000 0.685 9 V HN 0.219 nan 8.190 nan 0.000 0.481 10 F N -0.162 119.784 119.950 -0.007 0.000 2.293 10 F HA -0.053 4.449 4.527 -0.042 0.000 0.297 10 F C 2.210 178.020 175.800 0.016 0.000 1.089 10 F CA 1.286 59.285 58.000 -0.002 0.000 1.377 10 F CB -0.254 38.740 39.000 -0.010 0.000 1.051 10 F HN 0.202 nan 8.300 nan 0.000 0.511 11 D N 0.125 120.626 120.400 0.168 0.000 2.149 11 D HA -0.092 4.522 4.640 -0.043 0.000 0.201 11 D C 2.540 178.891 176.300 0.085 0.000 0.972 11 D CA 0.809 54.875 54.000 0.111 0.000 0.835 11 D CB -0.329 40.521 40.800 0.084 0.000 0.966 11 D HN 0.213 nan 8.370 nan 0.000 0.476 12 L N 0.841 122.097 121.223 0.055 0.000 1.970 12 L HA -0.155 4.159 4.340 -0.043 0.000 0.212 12 L C 2.375 179.317 176.870 0.121 0.000 1.071 12 L CA 1.339 56.210 54.840 0.051 0.000 0.751 12 L CB -0.608 41.431 42.059 -0.034 0.000 0.889 12 L HN 0.046 nan 8.230 nan 0.000 0.432 13 V N -3.472 116.496 119.914 0.090 0.000 3.630 13 V HA 0.183 4.277 4.120 -0.043 0.000 0.273 13 V C 2.143 178.342 176.094 0.175 0.000 1.248 13 V CA 0.754 63.187 62.300 0.220 0.000 1.170 13 V CB -0.565 31.317 31.823 0.099 0.000 0.899 13 V HN 0.298 nan 8.190 nan 0.000 0.457 14 A N 0.805 123.707 122.820 0.137 0.000 1.858 14 A HA -0.219 4.075 4.320 -0.043 0.000 0.216 14 A C 2.246 179.895 177.584 0.109 0.000 1.190 14 A CA 2.025 54.137 52.037 0.125 0.000 0.617 14 A CB -0.614 18.452 19.000 0.109 0.000 0.827 14 A HN 0.636 nan 8.150 nan 0.000 0.443 15 E N -0.612 119.645 120.200 0.096 0.000 2.110 15 E HA -0.223 4.102 4.350 -0.043 0.000 0.193 15 E C 1.256 177.894 176.600 0.064 0.000 0.988 15 E CA 1.333 57.775 56.400 0.069 0.000 0.804 15 E CB -0.093 29.638 29.700 0.052 0.000 0.745 15 E HN 0.570 nan 8.360 nan 0.000 0.458 16 D N 0.065 120.510 120.400 0.075 0.000 2.137 16 D HA -0.119 4.496 4.640 -0.043 0.000 0.202 16 D C 1.857 178.212 176.300 0.091 0.000 0.970 16 D CA 0.689 54.710 54.000 0.035 0.000 0.837 16 D CB -0.035 40.738 40.800 -0.045 0.000 0.981 16 D HN 0.120 nan 8.370 nan 0.000 0.475 17 K N 1.055 121.544 120.400 0.150 0.000 2.032 17 K HA -0.142 4.153 4.320 -0.043 0.000 0.209 17 K C 2.011 178.739 176.600 0.214 0.000 1.048 17 K CA 1.421 57.844 56.287 0.227 0.000 0.927 17 K CB -0.005 32.624 32.500 0.216 0.000 0.712 17 K HN -0.029 nan 8.250 nan 0.000 0.441 18 A N 1.530 124.432 122.820 0.136 0.000 1.898 18 A HA -0.175 4.120 4.320 -0.043 0.000 0.216 18 A C 2.164 179.805 177.584 0.094 0.000 1.181 18 A CA 1.570 53.666 52.037 0.098 0.000 0.620 18 A CB -0.581 18.460 19.000 0.068 0.000 0.819 18 A HN 0.446 nan 8.150 nan 0.000 0.442 19 R N -0.655 119.897 120.500 0.086 0.000 2.075 19 R HA -0.139 4.176 4.340 -0.043 0.000 0.232 19 R C 2.052 178.417 176.300 0.108 0.000 1.126 19 R CA 1.939 58.079 56.100 0.067 0.000 0.963 19 R CB -0.690 29.633 30.300 0.039 0.000 0.858 19 R HN 0.517 nan 8.270 nan 0.000 0.435 20 c N 0.636 119.342 118.600 0.175 0.000 2.440 20 c HA 0.002 4.546 4.570 -0.043 0.000 0.278 20 c C 2.655 176.999 174.090 0.422 0.000 1.295 20 c CA 0.628 57.140 56.329 0.305 0.000 1.738 20 c CB -0.725 41.921 42.510 0.226 0.000 1.987 20 c HN 0.573 nan 8.230 nan 0.000 0.492 21 M N 0.491 120.276 119.600 0.309 0.000 2.132 21 M HA -0.125 4.330 4.480 -0.043 0.000 0.263 21 M C 2.352 178.707 176.300 0.092 0.000 1.065 21 M CA 1.559 56.947 55.300 0.147 0.000 1.122 21 M CB -0.538 32.070 32.600 0.014 0.000 1.365 21 M HN 0.327 nan 8.290 nan 0.000 0.411 22 S N 0.442 116.179 115.700 0.062 0.000 2.368 22 S HA -0.151 4.294 4.470 -0.043 0.000 0.225 22 S C 1.690 176.265 174.600 -0.040 0.000 1.030 22 S CA 1.319 59.526 58.200 0.012 0.000 0.999 22 S CB -0.393 62.810 63.200 0.005 0.000 0.844 22 S HN 0.490 nan 8.310 nan 0.000 0.459 23 E N 0.160 120.305 120.200 -0.092 0.000 2.118 23 E HA -0.156 4.169 4.350 -0.043 0.000 0.195 23 E C 1.229 177.525 176.600 -0.505 0.000 0.992 23 E CA 1.087 57.283 56.400 -0.340 0.000 0.804 23 E CB -0.069 29.335 29.700 -0.492 0.000 0.741 23 E HN 0.593 nan 8.360 nan 0.000 0.458 24 H N -1.870 117.247 119.070 0.079 0.000 2.893 24 H HA 0.224 4.743 4.556 -0.061 0.000 0.270 24 H C 1.020 176.377 175.328 0.049 0.000 1.095 24 H CA 0.656 56.750 56.048 0.077 0.000 1.186 24 H CB 1.465 31.304 29.762 0.128 0.000 1.562 24 H HN 0.279 nan 8.280 nan 0.000 0.536 25 G N 2.163 111.014 108.800 0.084 0.000 2.176 25 G HA2 -0.287 3.647 3.960 -0.043 0.000 0.252 25 G HA3 -0.287 3.647 3.960 -0.043 0.000 0.252 25 G C 0.220 175.140 174.900 0.034 0.000 1.024 25 G CA 0.574 45.701 45.100 0.046 0.000 0.755 25 G HN 0.337 nan 8.290 nan 0.000 0.507 26 T N 1.391 115.965 114.554 0.032 0.000 2.884 26 T HA 0.523 4.847 4.350 -0.043 0.000 0.298 26 T C 0.937 175.587 174.700 -0.084 0.000 0.998 26 T CA 0.540 62.612 62.100 -0.048 0.000 1.124 26 T CB 1.519 70.284 68.868 -0.171 0.000 0.931 26 T HN 0.957 nan 8.240 nan 0.000 0.531 27 T N 0.443 114.948 114.554 -0.082 0.000 2.934 27 T HA 0.299 4.623 4.350 -0.043 0.000 0.283 27 T C 1.189 175.822 174.700 -0.112 0.000 1.005 27 T CA -0.828 61.226 62.100 -0.078 0.000 1.041 27 T CB 1.491 70.333 68.868 -0.044 0.000 1.042 27 T HN 0.380 nan 8.240 nan 0.000 0.505 28 Q N 1.291 121.038 119.800 -0.088 0.000 2.170 28 Q HA 0.044 4.358 4.340 -0.043 0.000 0.203 28 Q C 2.246 178.212 176.000 -0.057 0.000 0.976 28 Q CA 2.112 57.867 55.803 -0.081 0.000 0.858 28 Q CB -1.042 27.664 28.738 -0.052 0.000 0.907 28 Q HN 0.923 nan 8.270 nan 0.000 0.433 29 A N -0.035 122.759 122.820 -0.043 0.000 1.933 29 A HA -0.235 4.060 4.320 -0.043 0.000 0.218 29 A C 1.985 179.557 177.584 -0.021 0.000 1.175 29 A CA 1.577 53.598 52.037 -0.026 0.000 0.628 29 A CB -0.464 18.524 19.000 -0.019 0.000 0.814 29 A HN 0.555 nan 8.150 nan 0.000 0.444 30 Q N -0.604 119.177 119.800 -0.033 0.000 2.079 30 Q HA -0.072 4.242 4.340 -0.043 0.000 0.200 30 Q C 1.992 177.987 176.000 -0.008 0.000 0.974 30 Q CA 1.453 57.246 55.803 -0.017 0.000 0.840 30 Q CB -0.298 28.424 28.738 -0.026 0.000 0.898 30 Q HN 0.738 nan 8.270 nan 0.000 0.430 31 I N 1.218 121.757 120.570 -0.051 0.000 2.226 31 I HA -0.287 3.858 4.170 -0.043 0.000 0.245 31 I C 1.471 177.600 176.117 0.020 0.000 1.100 31 I CA 1.072 62.360 61.300 -0.020 0.000 1.374 31 I CB -0.233 37.719 38.000 -0.079 0.000 1.057 31 I HN 0.149 nan 8.210 nan 0.000 0.413 32 D N 0.613 121.016 120.400 0.004 0.000 2.178 32 D HA -0.172 4.442 4.640 -0.043 0.000 0.201 32 D C 1.745 178.060 176.300 0.026 0.000 0.980 32 D CA 1.091 55.099 54.000 0.013 0.000 0.842 32 D CB -0.358 40.442 40.800 -0.000 0.000 0.948 32 D HN 0.311 nan 8.370 nan 0.000 0.472 33 D N -0.061 120.356 120.400 0.028 0.000 2.144 33 D HA -0.074 4.541 4.640 -0.043 0.000 0.200 33 D C 2.267 178.603 176.300 0.060 0.000 0.978 33 D CA 0.295 54.318 54.000 0.038 0.000 0.833 33 D CB 0.007 40.827 40.800 0.034 0.000 0.961 33 D HN 0.045 nan 8.370 nan 0.000 0.470 34 V N 1.433 121.396 119.914 0.083 0.000 2.343 34 V HA -0.191 3.904 4.120 -0.043 0.000 0.247 34 V C 1.609 177.775 176.094 0.120 0.000 1.051 34 V CA 1.605 63.980 62.300 0.123 0.000 1.036 34 V CB -0.294 31.642 31.823 0.188 0.000 0.654 34 V HN 0.119 nan 8.190 nan 0.000 0.451 35 D N -0.298 120.158 120.400 0.092 0.000 2.363 35 D HA -0.032 4.582 4.640 -0.043 0.000 0.220 35 D C 1.677 178.011 176.300 0.057 0.000 0.994 35 D CA 0.611 54.657 54.000 0.076 0.000 0.890 35 D CB 0.059 40.885 40.800 0.044 0.000 0.906 35 D HN 0.454 nan 8.370 nan 0.000 0.530 36 K N -0.534 119.896 120.400 0.050 0.000 2.397 36 K HA 0.238 4.533 4.320 -0.043 0.000 0.202 36 K C 0.971 177.594 176.600 0.038 0.000 1.022 36 K CA 0.092 56.402 56.287 0.038 0.000 1.141 36 K CB 1.169 33.686 32.500 0.028 0.000 0.857 36 K HN -0.003 nan 8.250 nan 0.000 0.514 37 G N 1.734 110.562 108.800 0.047 0.000 2.143 37 G HA2 -0.288 3.646 3.960 -0.043 0.000 0.248 37 G HA3 -0.288 3.646 3.960 -0.043 0.000 0.248 37 G C -0.526 174.390 174.900 0.026 0.000 0.991 37 G CA -0.118 45.001 45.100 0.032 0.000 0.689 37 G HN 0.426 nan 8.290 nan 0.000 0.522 38 N N 0.580 119.303 118.700 0.039 0.000 2.801 38 N HA 0.527 5.242 4.740 -0.043 0.000 0.235 38 N C 0.067 175.617 175.510 0.066 0.000 1.069 38 N CA -0.335 52.741 53.050 0.043 0.000 0.946 38 N CB 0.647 39.156 38.487 0.037 0.000 1.212 38 N HN 0.326 nan 8.380 nan 0.000 0.509 39 L N 1.945 123.214 121.223 0.078 0.000 2.292 39 L HA 0.572 4.887 4.340 -0.043 0.000 0.284 39 L C 0.118 177.119 176.870 0.218 0.000 1.065 39 L CA -1.081 53.849 54.840 0.150 0.000 0.806 39 L CB 0.851 42.977 42.059 0.110 0.000 1.175 39 L HN 0.139 nan 8.230 nan 0.000 0.431 40 V N -0.179 119.849 119.914 0.191 0.000 2.823 40 V HA 0.435 4.529 4.120 -0.043 0.000 0.312 40 V C -0.077 175.956 176.094 -0.102 0.000 1.072 40 V CA -0.920 61.427 62.300 0.079 0.000 0.937 40 V CB 1.895 33.731 31.823 0.021 0.000 1.013 40 V HN 0.717 nan 8.190 nan 0.000 0.430 41 N N 2.894 121.319 118.700 -0.459 0.000 3.167 41 N HA 0.077 4.792 4.740 -0.043 0.000 0.318 41 N C -0.224 175.098 175.510 -0.313 0.000 1.268 41 N CA 0.217 52.807 53.050 -0.767 0.000 1.197 41 N CB -0.301 37.651 38.487 -0.891 0.000 1.464 41 N HN 0.760 nan 8.380 nan 0.000 0.555 42 E N 0.561 120.666 120.200 -0.160 0.000 2.113 42 E HA 0.192 4.516 4.350 -0.043 0.000 0.273 42 E C -1.687 174.897 176.600 -0.027 0.000 0.924 42 E CA -2.115 54.243 56.400 -0.070 0.000 0.764 42 E CB 1.563 31.247 29.700 -0.027 0.000 1.104 42 E HN 0.235 nan 8.360 nan 0.000 0.406 43 P HA -0.247 nan 4.420 nan 0.000 0.218 43 P C 1.362 178.694 177.300 0.054 0.000 1.152 43 P CA 1.704 64.812 63.100 0.013 0.000 0.857 43 P CB 0.278 31.993 31.700 0.025 0.000 0.787 44 S N -1.789 113.952 115.700 0.068 0.000 2.402 44 S HA -0.140 4.305 4.470 -0.043 0.000 0.229 44 S C 1.865 176.530 174.600 0.109 0.000 1.021 44 S CA 0.984 59.247 58.200 0.106 0.000 0.974 44 S CB -1.175 62.068 63.200 0.071 0.000 0.800 44 S HN 0.032 nan 8.310 nan 0.000 0.484 45 I N 2.773 123.396 120.570 0.088 0.000 2.628 45 I HA 0.009 4.153 4.170 -0.043 0.000 0.255 45 I C 2.467 178.694 176.117 0.184 0.000 1.119 45 I CA 1.525 62.904 61.300 0.133 0.000 1.448 45 I CB -0.641 37.423 38.000 0.107 0.000 1.133 45 I HN 0.515 nan 8.210 nan 0.000 0.438 46 T N -2.671 111.958 114.554 0.125 0.000 2.985 46 T HA -0.099 4.225 4.350 -0.043 0.000 0.266 46 T C 2.001 176.755 174.700 0.090 0.000 1.076 46 T CA 1.195 63.382 62.100 0.145 0.000 1.135 46 T CB -1.349 67.599 68.868 0.133 0.000 0.890 46 T HN 0.351 nan 8.240 nan 0.000 0.480 47 c N 0.522 119.108 118.600 -0.024 0.000 2.468 47 c HA 0.179 4.724 4.570 -0.043 0.000 0.277 47 c C 2.256 176.137 174.090 -0.349 0.000 1.400 47 c CA -0.136 56.050 56.329 -0.239 0.000 1.770 47 c CB -1.727 40.491 42.510 -0.487 0.000 1.905 47 c HN 0.665 nan 8.230 nan 0.000 0.519 48 Y N 1.601 121.765 120.300 -0.226 0.000 2.145 48 Y HA -0.188 4.335 4.550 -0.044 0.000 0.286 48 Y C 2.390 178.291 175.900 0.003 0.000 1.145 48 Y CA 1.692 59.754 58.100 -0.063 0.000 1.148 48 Y CB -0.500 37.977 38.460 0.028 0.000 0.981 48 Y HN 0.229 nan 8.280 nan 0.000 0.507 49 M N -1.425 118.170 119.600 -0.008 0.000 2.086 49 M HA -0.243 4.211 4.480 -0.043 0.000 0.261 49 M C 2.141 178.405 176.300 -0.060 0.000 1.067 49 M CA 2.210 57.483 55.300 -0.044 0.000 1.116 49 M CB -0.812 31.932 32.600 0.241 0.000 1.348 49 M HN 0.442 nan 8.290 nan 0.000 0.407 50 Y N 0.215 120.481 120.300 -0.055 0.000 2.114 50 Y HA -0.363 4.204 4.550 0.029 0.000 0.282 50 Y C 2.720 178.561 175.900 -0.097 0.000 1.165 50 Y CA 1.987 60.061 58.100 -0.044 0.000 1.148 50 Y CB -0.670 37.769 38.460 -0.035 0.000 0.972 50 Y HN 0.391 nan 8.280 nan 0.000 0.504 51 c N -0.335 118.203 118.600 -0.103 0.000 2.425 51 c HA -0.142 4.402 4.570 -0.043 0.000 0.277 51 c C 2.657 176.589 174.090 -0.263 0.000 1.280 51 c CA 1.250 57.505 56.329 -0.124 0.000 1.744 51 c CB -1.684 40.837 42.510 0.020 0.000 1.989 51 c HN 0.710 nan 8.230 nan 0.000 0.491 52 L N 0.309 121.311 121.223 -0.368 0.000 2.023 52 L HA 0.065 4.379 4.340 -0.043 0.000 0.205 52 L C 2.448 179.237 176.870 -0.135 0.000 1.073 52 L CA 1.685 56.349 54.840 -0.294 0.000 0.745 52 L CB -0.565 41.213 42.059 -0.467 0.000 0.900 52 L HN 0.323 nan 8.230 nan 0.000 0.435 53 L N -0.513 120.605 121.223 -0.175 0.000 2.013 53 L HA -0.257 4.058 4.340 -0.043 0.000 0.212 53 L C 2.654 179.417 176.870 -0.178 0.000 1.073 53 L CA 1.631 56.409 54.840 -0.103 0.000 0.753 53 L CB -0.789 41.188 42.059 -0.136 0.000 0.890 53 L HN 0.391 nan 8.230 nan 0.000 0.432 54 E N 0.604 120.570 120.200 -0.390 0.000 2.110 54 E HA -0.221 4.104 4.350 -0.043 0.000 0.193 54 E C 2.134 178.569 176.600 -0.276 0.000 0.988 54 E CA 1.388 57.554 56.400 -0.389 0.000 0.804 54 E CB 0.062 29.427 29.700 -0.559 0.000 0.745 54 E HN 0.444 nan 8.360 nan 0.000 0.458 55 A N -0.197 122.420 122.820 -0.337 0.000 1.972 55 A HA -0.116 4.178 4.320 -0.043 0.000 0.219 55 A C 1.307 178.429 177.584 -0.769 0.000 1.169 55 A CA 0.971 52.679 52.037 -0.548 0.000 0.635 55 A CB -0.448 18.141 19.000 -0.685 0.000 0.810 55 A HN 0.225 nan 8.150 nan 0.000 0.446 56 F N -0.511 119.397 119.950 -0.070 0.000 2.772 56 F HA 0.323 4.826 4.527 -0.040 0.000 0.302 56 F C 1.137 176.901 175.800 -0.060 0.000 1.136 56 F CA 0.091 58.061 58.000 -0.049 0.000 1.322 56 F CB -0.163 38.824 39.000 -0.022 0.000 0.967 56 F HN 0.075 nan 8.300 nan 0.000 0.513 57 S N 0.163 115.861 115.700 -0.004 0.000 3.476 57 S HA -0.210 4.234 4.470 -0.043 0.000 0.309 57 S C 1.310 175.912 174.600 0.002 0.000 1.222 57 S CA 0.600 58.793 58.200 -0.012 0.000 0.922 57 S CB -1.687 61.515 63.200 0.004 0.000 1.023 57 S HN 0.479 nan 8.310 nan 0.000 0.591 58 L N -0.128 121.099 121.223 0.007 0.000 2.418 58 L HA 0.139 4.453 4.340 -0.043 0.000 0.218 58 L C 0.959 177.832 176.870 0.006 0.000 1.125 58 L CA 0.791 55.639 54.840 0.012 0.000 0.835 58 L CB -0.174 41.904 42.059 0.030 0.000 0.953 58 L HN 0.475 nan 8.230 nan 0.000 0.454 59 V N -4.065 115.829 119.914 -0.033 0.000 3.049 59 V HA 0.522 4.616 4.120 -0.043 0.000 0.309 59 V C -1.018 175.071 176.094 -0.009 0.000 1.148 59 V CA -1.152 61.141 62.300 -0.011 0.000 0.990 59 V CB 2.078 33.879 31.823 -0.037 0.000 1.039 59 V HN 0.082 nan 8.190 nan 0.000 0.430 60 D N 1.387 121.823 120.400 0.061 0.000 2.530 60 D HA 0.249 4.864 4.640 -0.043 0.000 0.282 60 D C 0.840 177.236 176.300 0.160 0.000 1.204 60 D CA 0.431 54.476 54.000 0.075 0.000 1.093 60 D CB 0.181 41.018 40.800 0.062 0.000 1.154 60 D HN 0.676 nan 8.370 nan 0.000 0.593 61 D N -1.312 119.167 120.400 0.132 0.000 2.347 61 D HA -0.144 4.470 4.640 -0.043 0.000 0.215 61 D C 0.300 176.670 176.300 0.117 0.000 0.976 61 D CA 0.751 54.840 54.000 0.148 0.000 0.884 61 D CB -0.225 40.625 40.800 0.083 0.000 0.915 61 D HN 0.573 nan 8.370 nan 0.000 0.526 62 E N -0.211 120.054 120.200 0.109 0.000 2.685 62 E HA 0.412 4.737 4.350 -0.043 0.000 0.208 62 E C 0.179 176.843 176.600 0.107 0.000 0.996 62 E CA -0.033 56.408 56.400 0.068 0.000 1.054 62 E CB 0.677 30.403 29.700 0.044 0.000 1.075 62 E HN 0.304 nan 8.360 nan 0.000 0.460 63 A N 1.705 124.667 122.820 0.236 0.000 2.798 63 A HA -0.210 4.085 4.320 -0.043 0.000 0.282 63 A C -0.125 177.562 177.584 0.173 0.000 1.464 63 A CA 0.585 52.805 52.037 0.306 0.000 0.844 63 A CB -1.920 17.239 19.000 0.265 0.000 1.006 63 A HN 0.377 nan 8.150 nan 0.000 0.577 64 N N -0.081 118.695 118.700 0.126 0.000 2.458 64 N HA 0.372 5.087 4.740 -0.043 0.000 0.270 64 N C 0.021 175.582 175.510 0.086 0.000 1.102 64 N CA 0.016 53.120 53.050 0.089 0.000 0.967 64 N CB 1.372 39.898 38.487 0.065 0.000 1.078 64 N HN 0.200 nan 8.380 nan 0.000 0.471 65 V N 1.568 121.532 119.914 0.083 0.000 2.649 65 V HA -0.001 4.094 4.120 -0.043 0.000 0.292 65 V C 0.538 176.665 176.094 0.054 0.000 1.055 65 V CA -0.429 61.918 62.300 0.078 0.000 1.023 65 V CB 1.300 33.183 31.823 0.100 0.000 0.992 65 V HN 0.556 nan 8.190 nan 0.000 0.480 66 D N 3.405 123.830 120.400 0.041 0.000 2.411 66 D HA 0.150 4.765 4.640 -0.043 0.000 0.225 66 D C 1.095 177.408 176.300 0.022 0.000 1.156 66 D CA -0.088 53.928 54.000 0.026 0.000 0.874 66 D CB 0.987 41.797 40.800 0.017 0.000 1.034 66 D HN 0.628 nan 8.370 nan 0.000 0.502 67 E N 2.073 122.287 120.200 0.022 0.000 2.110 67 E HA -0.161 4.163 4.350 -0.043 0.000 0.193 67 E C 0.688 177.290 176.600 0.003 0.000 0.988 67 E CA 0.885 57.297 56.400 0.019 0.000 0.804 67 E CB 0.332 30.043 29.700 0.019 0.000 0.745 67 E HN 0.531 nan 8.360 nan 0.000 0.458 68 D N 0.669 121.066 120.400 -0.004 0.000 2.149 68 D HA -0.074 4.540 4.640 -0.043 0.000 0.201 68 D C 2.021 178.305 176.300 -0.028 0.000 0.972 68 D CA 0.715 54.705 54.000 -0.017 0.000 0.835 68 D CB -0.076 40.715 40.800 -0.014 0.000 0.966 68 D HN 0.203 nan 8.370 nan 0.000 0.476 69 I N 0.440 120.996 120.570 -0.023 0.000 2.315 69 I HA -0.205 3.940 4.170 -0.043 0.000 0.248 69 I C 2.461 178.545 176.117 -0.054 0.000 1.117 69 I CA 0.632 61.911 61.300 -0.034 0.000 1.404 69 I CB -0.135 37.854 38.000 -0.017 0.000 1.071 69 I HN -0.046 nan 8.210 nan 0.000 0.419 70 M N 0.689 120.269 119.600 -0.033 0.000 2.132 70 M HA -0.176 4.278 4.480 -0.043 0.000 0.263 70 M C 2.161 178.425 176.300 -0.059 0.000 1.065 70 M CA 1.829 57.107 55.300 -0.037 0.000 1.122 70 M CB 0.014 32.626 32.600 0.021 0.000 1.365 70 M HN 0.126 nan 8.290 nan 0.000 0.411 71 L N -0.766 120.428 121.223 -0.049 0.000 2.056 71 L HA -0.070 4.245 4.340 -0.043 0.000 0.207 71 L C 2.476 179.280 176.870 -0.110 0.000 1.078 71 L CA 1.235 56.034 54.840 -0.069 0.000 0.749 71 L CB -1.191 40.839 42.059 -0.049 0.000 0.901 71 L HN 0.509 nan 8.230 nan 0.000 0.433 72 G N -0.547 108.192 108.800 -0.101 0.000 2.509 72 G HA2 -0.161 3.774 3.960 -0.043 0.000 0.218 72 G HA3 -0.161 3.774 3.960 -0.043 0.000 0.218 72 G C 1.412 176.218 174.900 -0.155 0.000 1.124 72 G CA 0.144 45.175 45.100 -0.115 0.000 0.776 72 G HN 0.116 nan 8.290 nan 0.000 0.547 73 L N 0.173 121.284 121.223 -0.186 0.000 2.240 73 L HA 0.315 4.630 4.340 -0.043 0.000 0.211 73 L C 1.585 178.280 176.870 -0.292 0.000 1.106 73 L CA 0.327 55.018 54.840 -0.248 0.000 0.793 73 L CB -0.668 41.174 42.059 -0.363 0.000 0.927 73 L HN 0.133 nan 8.230 nan 0.000 0.446 74 L N 0.727 121.745 121.223 -0.342 0.000 2.436 74 L HA 0.233 4.547 4.340 -0.043 0.000 0.265 74 L C -1.807 174.705 176.870 -0.597 0.000 1.168 74 L CA -1.922 52.530 54.840 -0.647 0.000 0.815 74 L CB -0.212 41.588 42.059 -0.432 0.000 1.109 74 L HN -0.044 nan 8.230 nan 0.000 0.462 75 P HA 0.022 nan 4.420 nan 0.000 0.269 75 P C -0.253 176.857 177.300 -0.317 0.000 1.215 75 P CA -0.264 62.560 63.100 -0.460 0.000 0.780 75 P CB 0.655 32.074 31.700 -0.469 0.000 0.898 76 D N 1.340 121.617 120.400 -0.206 0.000 2.149 76 D HA -0.208 4.407 4.640 -0.043 0.000 0.194 76 D C 1.829 178.046 176.300 -0.138 0.000 1.001 76 D CA 1.657 55.568 54.000 -0.148 0.000 0.849 76 D CB -0.318 40.420 40.800 -0.105 0.000 0.939 76 D HN 0.538 nan 8.370 nan 0.000 0.449 77 Q N -0.388 119.327 119.800 -0.141 0.000 2.197 77 Q HA -0.103 4.212 4.340 -0.043 0.000 0.207 77 Q C 2.001 177.932 176.000 -0.114 0.000 0.984 77 Q CA 0.850 56.586 55.803 -0.111 0.000 0.869 77 Q CB -0.007 28.671 28.738 -0.100 0.000 0.906 77 Q HN 0.351 nan 8.270 nan 0.000 0.426 78 L N -0.207 120.914 121.223 -0.170 0.000 2.607 78 L HA 0.019 4.334 4.340 -0.043 0.000 0.228 78 L C 1.802 178.609 176.870 -0.106 0.000 1.123 78 L CA 0.047 54.804 54.840 -0.138 0.000 0.890 78 L CB -0.079 41.861 42.059 -0.198 0.000 1.103 78 L HN 0.232 nan 8.230 nan 0.000 0.468 79 Q N 0.415 120.147 119.800 -0.112 0.000 2.167 79 Q HA -0.231 4.083 4.340 -0.043 0.000 0.202 79 Q C 1.905 177.875 176.000 -0.050 0.000 0.970 79 Q CA 1.371 57.123 55.803 -0.085 0.000 0.855 79 Q CB 0.093 28.775 28.738 -0.092 0.000 0.911 79 Q HN 0.507 nan 8.270 nan 0.000 0.438 80 E N 1.222 121.396 120.200 -0.043 0.000 2.038 80 E HA -0.257 4.067 4.350 -0.043 0.000 0.195 80 E C 2.079 178.670 176.600 -0.015 0.000 1.000 80 E CA 1.129 57.514 56.400 -0.027 0.000 0.803 80 E CB 0.037 29.722 29.700 -0.025 0.000 0.750 80 E HN 0.140 nan 8.360 nan 0.000 0.448 81 R N -0.148 120.344 120.500 -0.013 0.000 2.090 81 R HA -0.056 4.258 4.340 -0.043 0.000 0.228 81 R C 2.250 178.558 176.300 0.014 0.000 1.110 81 R CA 1.206 57.307 56.100 0.003 0.000 0.973 81 R CB -0.265 30.040 30.300 0.009 0.000 0.869 81 R HN 0.207 nan 8.270 nan 0.000 0.440 82 A N 0.617 123.442 122.820 0.009 0.000 1.933 82 A HA -0.212 4.083 4.320 -0.043 0.000 0.218 82 A C 2.014 179.611 177.584 0.021 0.000 1.175 82 A CA 1.404 53.457 52.037 0.027 0.000 0.628 82 A CB -0.439 18.569 19.000 0.013 0.000 0.814 82 A HN 0.489 nan 8.150 nan 0.000 0.444 83 Q N -0.773 119.030 119.800 0.004 0.000 2.084 83 Q HA -0.153 4.162 4.340 -0.043 0.000 0.202 83 Q C 2.484 178.490 176.000 0.010 0.000 0.978 83 Q CA 1.724 57.529 55.803 0.004 0.000 0.844 83 Q CB -0.230 28.504 28.738 -0.006 0.000 0.898 83 Q HN 0.720 nan 8.270 nan 0.000 0.426 84 S N -0.218 115.488 115.700 0.009 0.000 2.368 84 S HA -0.116 4.329 4.470 -0.043 0.000 0.224 84 S C 2.010 176.619 174.600 0.015 0.000 1.029 84 S CA 1.075 59.280 58.200 0.010 0.000 0.988 84 S CB -0.159 63.045 63.200 0.007 0.000 0.838 84 S HN 0.209 nan 8.310 nan 0.000 0.462 85 V N 2.387 122.315 119.914 0.024 0.000 2.295 85 V HA -0.151 3.943 4.120 -0.043 0.000 0.246 85 V C 2.657 178.770 176.094 0.031 0.000 1.049 85 V CA 1.825 64.143 62.300 0.030 0.000 1.024 85 V CB -0.603 31.251 31.823 0.052 0.000 0.648 85 V HN 0.499 nan 8.190 nan 0.000 0.447 86 M N 0.424 120.047 119.600 0.039 0.000 2.229 86 M HA -0.041 4.414 4.480 -0.043 0.000 0.264 86 M C 2.308 178.623 176.300 0.025 0.000 1.063 86 M CA 1.753 57.078 55.300 0.041 0.000 1.114 86 M CB -1.923 30.705 32.600 0.046 0.000 1.387 86 M HN 0.432 nan 8.290 nan 0.000 0.420 87 G N 0.088 108.899 108.800 0.018 0.000 2.440 87 G HA2 -0.267 3.667 3.960 -0.043 0.000 0.218 87 G HA3 -0.267 3.667 3.960 -0.043 0.000 0.218 87 G C 1.801 176.706 174.900 0.008 0.000 1.154 87 G CA 1.192 46.299 45.100 0.011 0.000 0.767 87 G HN 0.476 nan 8.290 nan 0.000 0.552 88 K N -0.609 119.794 120.400 0.006 0.000 2.076 88 K HA -0.005 4.290 4.320 -0.043 0.000 0.204 88 K C 2.072 178.669 176.600 -0.005 0.000 1.051 88 K CA 1.248 57.534 56.287 -0.001 0.000 0.949 88 K CB -0.173 32.323 32.500 -0.005 0.000 0.726 88 K HN 0.329 nan 8.250 nan 0.000 0.443 89 c N 0.790 119.388 118.600 -0.003 0.000 2.799 89 c HA 0.364 4.909 4.570 -0.043 0.000 0.267 89 c C 0.490 174.582 174.090 0.003 0.000 1.257 89 c CA -0.649 55.672 56.329 -0.013 0.000 1.702 89 c CB -0.544 41.952 42.510 -0.023 0.000 1.934 89 c HN 0.289 nan 8.230 nan 0.000 0.594 90 L N 2.129 123.362 121.223 0.017 0.000 2.334 90 L HA 0.460 4.775 4.340 -0.043 0.000 0.276 90 L C -2.052 174.829 176.870 0.017 0.000 1.014 90 L CA -1.508 53.347 54.840 0.025 0.000 0.815 90 L CB 0.864 42.945 42.059 0.036 0.000 1.268 90 L HN -0.055 nan 8.230 nan 0.000 0.428 91 P HA 0.123 nan 4.420 nan 0.000 0.272 91 P C -0.420 176.896 177.300 0.026 0.000 1.230 91 P CA -0.413 62.703 63.100 0.025 0.000 0.788 91 P CB 0.361 32.074 31.700 0.023 0.000 0.949 92 T N -2.078 112.499 114.554 0.038 0.000 2.868 92 T HA 0.470 4.794 4.350 -0.043 0.000 0.292 92 T C 0.069 174.788 174.700 0.033 0.000 1.028 92 T CA -0.499 61.625 62.100 0.041 0.000 1.059 92 T CB 0.518 69.427 68.868 0.068 0.000 0.991 92 T HN 0.485 nan 8.240 nan 0.000 0.531 93 S N -0.105 115.613 115.700 0.029 0.000 2.548 93 S HA 0.723 5.168 4.470 -0.043 0.000 0.278 93 S C -0.536 174.082 174.600 0.031 0.000 1.150 93 S CA 0.115 58.330 58.200 0.024 0.000 0.907 93 S CB 0.937 64.146 63.200 0.015 0.000 1.108 93 S HN 1.817 nan 8.310 nan 0.000 0.459 94 G N 1.378 110.195 108.800 0.028 0.000 2.337 94 G HA2 0.317 4.252 3.960 -0.043 0.000 0.298 94 G HA3 0.317 4.252 3.960 -0.043 0.000 0.298 94 G C 0.347 175.258 174.900 0.017 0.000 1.335 94 G CA 0.249 45.369 45.100 0.033 0.000 0.875 94 G HN 1.472 nan 8.290 nan 0.000 0.579 95 S N -1.233 114.475 115.700 0.013 0.000 2.496 95 S HA 0.380 4.824 4.470 -0.043 0.000 0.224 95 S C 0.532 175.125 174.600 -0.013 0.000 0.996 95 S CA 1.614 59.813 58.200 -0.001 0.000 0.927 95 S CB -0.338 62.859 63.200 -0.004 0.000 0.774 95 S HN 1.504 nan 8.310 nan 0.000 0.524 96 D N -1.521 118.867 120.400 -0.020 0.000 2.764 96 D HA 0.290 4.905 4.640 -0.043 0.000 0.293 96 D C -0.121 176.137 176.300 -0.070 0.000 1.287 96 D CA -0.838 53.133 54.000 -0.049 0.000 0.768 96 D CB -0.229 40.538 40.800 -0.056 0.000 1.288 96 D HN -0.206 nan 8.370 nan 0.000 0.426 97 N N -0.279 118.328 118.700 -0.155 0.000 2.094 97 N HA -0.145 4.570 4.740 -0.043 0.000 0.191 97 N C 1.442 176.859 175.510 -0.155 0.000 1.023 97 N CA 1.641 54.539 53.050 -0.254 0.000 0.857 97 N CB -0.703 37.355 38.487 -0.715 0.000 1.013 97 N HN 0.556 nan 8.380 nan 0.000 0.426 98 c N 0.206 118.720 118.600 -0.143 0.000 2.440 98 c HA 0.000 4.545 4.570 -0.043 0.000 0.278 98 c C 2.511 176.634 174.090 0.055 0.000 1.295 98 c CA 0.216 56.530 56.329 -0.026 0.000 1.738 98 c CB -1.411 41.070 42.510 -0.048 0.000 1.987 98 c HN 0.511 nan 8.230 nan 0.000 0.492 99 N N 0.692 119.410 118.700 0.031 0.000 2.270 99 N HA -0.084 4.630 4.740 -0.043 0.000 0.181 99 N C 1.653 177.243 175.510 0.133 0.000 1.016 99 N CA 1.155 54.255 53.050 0.084 0.000 0.870 99 N CB -0.133 38.376 38.487 0.036 0.000 0.979 99 N HN 0.449 nan 8.380 nan 0.000 0.431 100 K N -0.223 120.227 120.400 0.084 0.000 2.057 100 K HA 0.010 4.305 4.320 -0.043 0.000 0.206 100 K C 1.504 178.168 176.600 0.107 0.000 1.050 100 K CA 0.846 57.184 56.287 0.085 0.000 0.935 100 K CB 0.040 32.585 32.500 0.074 0.000 0.715 100 K HN 0.166 nan 8.250 nan 0.000 0.439 101 I N 0.246 120.911 120.570 0.160 0.000 2.439 101 I HA -0.229 3.916 4.170 -0.043 0.000 0.251 101 I C 2.125 178.316 176.117 0.123 0.000 1.139 101 I CA 1.176 62.594 61.300 0.197 0.000 1.438 101 I CB -1.052 37.129 38.000 0.302 0.000 1.085 101 I HN 0.163 nan 8.210 nan 0.000 0.427 102 Y N 2.776 123.090 120.300 0.025 0.000 2.053 102 Y HA -0.324 4.199 4.550 -0.045 0.000 0.277 102 Y C 2.320 178.167 175.900 -0.087 0.000 1.159 102 Y CA 2.321 60.405 58.100 -0.026 0.000 1.125 102 Y CB -0.867 37.587 38.460 -0.011 0.000 0.969 102 Y HN 0.279 nan 8.280 nan 0.000 0.492 103 N N -0.244 118.362 118.700 -0.157 0.000 2.149 103 N HA -0.206 4.508 4.740 -0.043 0.000 0.188 103 N C 1.667 177.011 175.510 -0.277 0.000 1.019 103 N CA 1.044 53.943 53.050 -0.251 0.000 0.857 103 N CB -0.320 38.133 38.487 -0.057 0.000 0.997 103 N HN 0.307 nan 8.380 nan 0.000 0.426 104 L N 1.294 122.390 121.223 -0.212 0.000 2.017 104 L HA -0.041 4.273 4.340 -0.043 0.000 0.208 104 L C 2.214 178.733 176.870 -0.585 0.000 1.073 104 L CA 1.440 56.125 54.840 -0.258 0.000 0.745 104 L CB -0.913 41.091 42.059 -0.092 0.000 0.894 104 L HN 0.117 nan 8.230 nan 0.000 0.432 105 A N -0.493 121.838 122.820 -0.815 0.000 1.865 105 A HA -0.293 4.001 4.320 -0.043 0.000 0.217 105 A C 2.473 179.572 177.584 -0.809 0.000 1.191 105 A CA 2.146 53.401 52.037 -1.303 0.000 0.623 105 A CB -0.729 17.734 19.000 -0.895 0.000 0.826 105 A HN 0.503 nan 8.150 nan 0.000 0.444 106 K N -0.711 119.310 120.400 -0.632 0.000 2.103 106 K HA -0.198 4.096 4.320 -0.043 0.000 0.207 106 K C 2.144 178.541 176.600 -0.339 0.000 1.048 106 K CA 1.630 57.630 56.287 -0.477 0.000 0.930 106 K CB -0.488 31.666 32.500 -0.576 0.000 0.716 106 K HN 0.538 nan 8.250 nan 0.000 0.444 107 c N 0.244 118.648 118.600 -0.326 0.000 2.453 107 c HA -0.033 4.511 4.570 -0.043 0.000 0.277 107 c C 2.513 176.497 174.090 -0.178 0.000 1.262 107 c CA 0.704 56.908 56.329 -0.209 0.000 1.718 107 c CB -0.642 41.767 42.510 -0.168 0.000 2.031 107 c HN 0.381 nan 8.230 nan 0.000 0.480 108 V N 0.715 120.484 119.914 -0.242 0.000 2.358 108 V HA -0.243 3.852 4.120 -0.043 0.000 0.246 108 V C 2.568 178.610 176.094 -0.086 0.000 1.047 108 V CA 2.215 64.439 62.300 -0.127 0.000 1.035 108 V CB -0.884 30.886 31.823 -0.088 0.000 0.658 108 V HN 0.609 nan 8.190 nan 0.000 0.452 109 Q N -0.335 119.356 119.800 -0.182 0.000 2.050 109 Q HA -0.262 4.053 4.340 -0.043 0.000 0.202 109 Q C 2.305 178.271 176.000 -0.058 0.000 0.980 109 Q CA 1.837 57.585 55.803 -0.092 0.000 0.840 109 Q CB -0.216 28.438 28.738 -0.140 0.000 0.898 109 Q HN 0.685 nan 8.270 nan 0.000 0.424 110 E N 0.005 120.152 120.200 -0.089 0.000 2.130 110 E HA -0.158 4.167 4.350 -0.043 0.000 0.196 110 E C 1.740 178.321 176.600 -0.031 0.000 0.998 110 E CA 1.427 57.792 56.400 -0.059 0.000 0.806 110 E CB 0.123 29.779 29.700 -0.074 0.000 0.738 110 E HN 0.154 nan 8.360 nan 0.000 0.459 111 S N -1.140 114.544 115.700 -0.027 0.000 2.503 111 S HA 0.361 4.805 4.470 -0.043 0.000 0.215 111 S C 0.172 174.782 174.600 0.018 0.000 1.003 111 S CA 0.245 58.441 58.200 -0.006 0.000 0.910 111 S CB 1.431 64.625 63.200 -0.010 0.000 0.790 111 S HN 0.265 nan 8.310 nan 0.000 0.514 112 A N 1.509 124.349 122.820 0.033 0.000 1.677 112 A HA 0.459 4.753 4.320 -0.043 0.000 0.266 112 A C -2.713 174.933 177.584 0.103 0.000 1.270 112 A CA -0.719 51.357 52.037 0.065 0.000 0.989 112 A CB -0.047 18.996 19.000 0.071 0.000 1.101 112 A HN 0.001 nan 8.150 nan 0.000 0.456 113 P HA -0.190 nan 4.420 nan 0.000 0.216 113 P C 1.206 178.622 177.300 0.194 0.000 1.150 113 P CA 1.848 65.025 63.100 0.129 0.000 0.843 113 P CB 0.031 31.788 31.700 0.096 0.000 0.787 114 D N -0.556 119.961 120.400 0.194 0.000 2.203 114 D HA -0.127 4.488 4.640 -0.043 0.000 0.199 114 D C 1.632 178.184 176.300 0.420 0.000 0.997 114 D CA 1.115 55.283 54.000 0.280 0.000 0.863 114 D CB -0.942 40.000 40.800 0.238 0.000 0.928 114 D HN 0.109 nan 8.370 nan 0.000 0.458 115 V N -0.216 119.908 119.914 0.350 0.000 3.608 115 V HA 0.012 4.106 4.120 -0.043 0.000 0.269 115 V C 0.498 176.866 176.094 0.456 0.000 1.245 115 V CA -0.391 62.140 62.300 0.385 0.000 1.138 115 V CB -0.243 31.729 31.823 0.248 0.000 0.841 115 V HN 0.311 nan 8.190 nan 0.000 0.451 116 W N 0.303 121.723 121.300 0.200 0.000 2.345 116 W HA 0.249 4.879 4.660 -0.050 0.000 0.308 116 W C -0.831 175.791 176.519 0.171 0.000 1.273 116 W CA -0.730 56.707 57.345 0.154 0.000 1.243 116 W CB 1.070 30.575 29.460 0.076 0.000 1.260 116 W HN 0.236 nan 8.180 nan 0.000 0.509 117 F N 7.988 127.441 119.950 -0.830 0.000 2.395 117 F HA 0.354 4.855 4.527 -0.044 0.000 0.347 117 F C -0.956 174.296 175.800 -0.914 0.000 1.157 117 F CA -0.541 57.032 58.000 -0.712 0.000 1.272 117 F CB -0.272 38.484 39.000 -0.406 0.000 1.607 117 F HN -0.080 nan 8.300 nan 0.000 0.571 118 V N 6.480 125.762 119.914 -1.052 0.000 2.630 118 V HA 0.573 4.668 4.120 -0.043 0.000 0.305 118 V C 0.345 176.050 176.094 -0.648 0.000 1.046 118 V CA -0.677 61.191 62.300 -0.721 0.000 0.934 118 V CB 1.730 33.432 31.823 -0.202 0.000 1.003 118 V HN 0.574 nan 8.190 nan 0.000 0.451 119 I N 0.000 120.254 120.570 -0.527 0.000 2.984 119 I HA 0.000 4.144 4.170 -0.043 0.000 0.288 119 I CA 0.000 61.099 61.300 -0.336 0.000 1.566 119 I CB 0.000 37.619 38.000 -0.634 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494