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 3bfb_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 0.000 176.173 176.300 -0.212 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 3 D CB 0.000 40.872 40.800 0.120 0.000 0.688 4 W N -0.310 120.875 121.300 -0.191 0.000 2.741 4 W HA 0.406 5.037 4.660 -0.048 0.000 0.317 4 W C -0.745 175.707 176.519 -0.112 0.000 1.029 4 W CA -0.364 56.909 57.345 -0.119 0.000 1.511 4 W CB -0.422 28.984 29.460 -0.090 0.000 1.025 4 W HN 0.152 nan 8.180 nan 0.000 0.554 5 V N 5.179 124.657 119.914 -0.727 0.000 2.540 5 V HA 0.009 4.102 4.120 -0.046 0.000 0.297 5 V C -1.619 174.408 176.094 -0.112 0.000 1.024 5 V CA -0.639 61.346 62.300 -0.525 0.000 1.105 5 V CB -0.360 31.006 31.823 -0.763 0.000 0.938 5 V HN -0.223 nan 8.190 nan 0.000 0.482 6 P HA 0.206 nan 4.420 nan 0.000 0.271 6 P C -1.903 175.467 177.300 0.116 0.000 1.216 6 P CA -1.702 61.427 63.100 0.049 0.000 0.776 6 P CB 0.202 31.931 31.700 0.048 0.000 0.881 7 P HA -0.178 nan 4.420 nan 0.000 0.219 7 P C 0.922 178.370 177.300 0.246 0.000 1.146 7 P CA 1.358 64.587 63.100 0.216 0.000 0.808 7 P CB 0.184 31.906 31.700 0.036 0.000 0.779 8 E N -0.079 120.193 120.200 0.120 0.000 2.171 8 E HA -0.122 4.200 4.350 -0.046 0.000 0.197 8 E C 2.026 178.656 176.600 0.051 0.000 0.997 8 E CA 0.824 57.270 56.400 0.077 0.000 0.810 8 E CB -1.296 28.427 29.700 0.038 0.000 0.738 8 E HN 0.090 nan 8.360 nan 0.000 0.467 9 V N 0.265 120.175 119.914 -0.006 0.000 2.720 9 V HA -0.214 3.878 4.120 -0.046 0.000 0.256 9 V C 1.544 177.485 176.094 -0.254 0.000 1.082 9 V CA 1.391 63.576 62.300 -0.190 0.000 1.101 9 V CB -0.524 31.097 31.823 -0.336 0.000 0.693 9 V HN 0.227 nan 8.190 nan 0.000 0.479 10 F N 0.287 120.212 119.950 -0.041 0.000 2.163 10 F HA -0.086 4.414 4.527 -0.045 0.000 0.297 10 F C 2.274 178.076 175.800 0.004 0.000 1.094 10 F CA 1.448 59.440 58.000 -0.015 0.000 1.290 10 F CB -0.494 38.500 39.000 -0.010 0.000 1.017 10 F HN 0.177 nan 8.300 nan 0.000 0.483 11 D N 0.334 120.837 120.400 0.172 0.000 2.104 11 D HA -0.177 4.435 4.640 -0.046 0.000 0.194 11 D C 2.247 178.595 176.300 0.079 0.000 0.994 11 D CA 1.069 55.132 54.000 0.105 0.000 0.830 11 D CB -0.707 40.141 40.800 0.080 0.000 0.959 11 D HN 0.127 nan 8.370 nan 0.000 0.452 12 L N 0.675 121.925 121.223 0.046 0.000 2.042 12 L HA -0.143 4.169 4.340 -0.046 0.000 0.210 12 L C 2.232 179.181 176.870 0.132 0.000 1.076 12 L CA 1.277 56.151 54.840 0.056 0.000 0.749 12 L CB -0.247 41.797 42.059 -0.025 0.000 0.893 12 L HN 0.082 nan 8.230 nan 0.000 0.432 13 V N -4.033 115.910 119.914 0.048 0.000 3.406 13 V HA 0.226 4.318 4.120 -0.046 0.000 0.263 13 V C 2.374 178.561 176.094 0.156 0.000 1.172 13 V CA 0.705 63.096 62.300 0.152 0.000 1.140 13 V CB -1.152 30.646 31.823 -0.042 0.000 0.784 13 V HN 0.323 nan 8.190 nan 0.000 0.467 14 A N 0.869 123.761 122.820 0.121 0.000 1.903 14 A HA -0.316 3.976 4.320 -0.046 0.000 0.219 14 A C 2.257 179.902 177.584 0.102 0.000 1.191 14 A CA 2.562 54.667 52.037 0.113 0.000 0.638 14 A CB -0.672 18.387 19.000 0.100 0.000 0.823 14 A HN 0.683 nan 8.150 nan 0.000 0.451 15 E N -0.638 119.617 120.200 0.091 0.000 2.047 15 E HA -0.185 4.137 4.350 -0.046 0.000 0.191 15 E C 1.483 178.119 176.600 0.060 0.000 0.987 15 E CA 1.124 57.562 56.400 0.063 0.000 0.799 15 E CB -0.123 29.602 29.700 0.041 0.000 0.752 15 E HN 0.595 nan 8.360 nan 0.000 0.449 16 D N 0.350 120.788 120.400 0.064 0.000 2.144 16 D HA -0.179 4.433 4.640 -0.046 0.000 0.199 16 D C 1.874 178.227 176.300 0.089 0.000 0.984 16 D CA 0.910 54.933 54.000 0.038 0.000 0.834 16 D CB -0.081 40.714 40.800 -0.007 0.000 0.955 16 D HN 0.137 nan 8.370 nan 0.000 0.465 17 K N 1.054 121.538 120.400 0.139 0.000 2.026 17 K HA -0.131 4.161 4.320 -0.046 0.000 0.208 17 K C 2.080 178.807 176.600 0.212 0.000 1.048 17 K CA 1.387 57.802 56.287 0.215 0.000 0.929 17 K CB -0.017 32.610 32.500 0.212 0.000 0.713 17 K HN -0.014 nan 8.250 nan 0.000 0.439 18 A N 1.461 124.361 122.820 0.133 0.000 1.898 18 A HA -0.168 4.124 4.320 -0.046 0.000 0.216 18 A C 2.179 179.818 177.584 0.091 0.000 1.181 18 A CA 1.542 53.639 52.037 0.100 0.000 0.620 18 A CB -0.608 18.432 19.000 0.067 0.000 0.819 18 A HN 0.423 nan 8.150 nan 0.000 0.442 19 R N -0.593 119.953 120.500 0.076 0.000 2.083 19 R HA -0.177 4.135 4.340 -0.046 0.000 0.237 19 R C 2.196 178.547 176.300 0.085 0.000 1.137 19 R CA 2.116 58.247 56.100 0.052 0.000 0.951 19 R CB -0.761 29.555 30.300 0.026 0.000 0.851 19 R HN 0.547 nan 8.270 nan 0.000 0.434 20 c N 0.553 119.244 118.600 0.151 0.000 2.429 20 c HA -0.074 4.468 4.570 -0.046 0.000 0.277 20 c C 2.732 177.066 174.090 0.406 0.000 1.262 20 c CA 0.844 57.341 56.329 0.280 0.000 1.733 20 c CB -0.784 41.836 42.510 0.183 0.000 2.010 20 c HN 0.579 nan 8.230 nan 0.000 0.483 21 M N 0.267 120.080 119.600 0.356 0.000 2.117 21 M HA -0.157 4.296 4.480 -0.046 0.000 0.262 21 M C 2.521 178.887 176.300 0.109 0.000 1.065 21 M CA 1.985 57.410 55.300 0.207 0.000 1.114 21 M CB -0.656 31.992 32.600 0.080 0.000 1.361 21 M HN 0.474 nan 8.290 nan 0.000 0.408 22 S N 0.331 116.072 115.700 0.068 0.000 2.368 22 S HA -0.164 4.278 4.470 -0.046 0.000 0.225 22 S C 1.689 176.266 174.600 -0.039 0.000 1.030 22 S CA 1.458 59.667 58.200 0.015 0.000 0.999 22 S CB -0.221 62.984 63.200 0.008 0.000 0.844 22 S HN 0.464 nan 8.310 nan 0.000 0.459 23 E N -0.476 119.662 120.200 -0.103 0.000 2.118 23 E HA -0.153 4.169 4.350 -0.046 0.000 0.195 23 E C 1.457 177.790 176.600 -0.445 0.000 0.992 23 E CA 1.283 57.486 56.400 -0.328 0.000 0.804 23 E CB -0.159 29.213 29.700 -0.548 0.000 0.741 23 E HN 0.686 nan 8.360 nan 0.000 0.458 24 H N -1.626 117.495 119.070 0.085 0.000 2.755 24 H HA 0.211 4.730 4.556 -0.063 0.000 0.273 24 H C 1.055 176.418 175.328 0.058 0.000 1.055 24 H CA 0.702 56.801 56.048 0.084 0.000 1.191 24 H CB 1.414 31.256 29.762 0.134 0.000 1.536 24 H HN 0.287 nan 8.280 nan 0.000 0.529 25 G N 2.154 111.010 108.800 0.094 0.000 2.160 25 G HA2 -0.279 3.653 3.960 -0.046 0.000 0.244 25 G HA3 -0.279 3.653 3.960 -0.046 0.000 0.244 25 G C 0.175 175.101 174.900 0.043 0.000 1.022 25 G CA 0.517 45.648 45.100 0.053 0.000 0.741 25 G HN 0.339 nan 8.290 nan 0.000 0.508 26 T N 1.083 115.666 114.554 0.049 0.000 2.907 26 T HA 0.562 4.884 4.350 -0.046 0.000 0.298 26 T C 0.830 175.484 174.700 -0.076 0.000 1.017 26 T CA 0.574 62.653 62.100 -0.034 0.000 1.118 26 T CB 1.651 70.444 68.868 -0.125 0.000 0.948 26 T HN 1.033 nan 8.240 nan 0.000 0.531 27 T N 0.110 114.608 114.554 -0.093 0.000 2.918 27 T HA 0.351 4.673 4.350 -0.046 0.000 0.286 27 T C 1.086 175.712 174.700 -0.124 0.000 1.026 27 T CA -0.837 61.213 62.100 -0.083 0.000 1.031 27 T CB 1.807 70.647 68.868 -0.046 0.000 1.046 27 T HN 0.362 nan 8.240 nan 0.000 0.479 28 Q N 1.787 121.529 119.800 -0.096 0.000 2.124 28 Q HA 0.027 4.339 4.340 -0.046 0.000 0.202 28 Q C 2.336 178.290 176.000 -0.076 0.000 0.977 28 Q CA 2.418 58.164 55.803 -0.095 0.000 0.850 28 Q CB -1.103 27.604 28.738 -0.052 0.000 0.901 28 Q HN 0.944 nan 8.270 nan 0.000 0.429 29 A N 0.215 123.005 122.820 -0.051 0.000 1.917 29 A HA -0.302 3.990 4.320 -0.046 0.000 0.219 29 A C 2.048 179.612 177.584 -0.033 0.000 1.182 29 A CA 1.887 53.905 52.037 -0.032 0.000 0.633 29 A CB -0.656 18.331 19.000 -0.021 0.000 0.819 29 A HN 0.597 nan 8.150 nan 0.000 0.448 30 Q N -0.746 119.023 119.800 -0.052 0.000 2.084 30 Q HA -0.113 4.199 4.340 -0.046 0.000 0.202 30 Q C 2.068 178.036 176.000 -0.053 0.000 0.978 30 Q CA 1.573 57.350 55.803 -0.044 0.000 0.844 30 Q CB -0.304 28.399 28.738 -0.058 0.000 0.898 30 Q HN 0.782 nan 8.270 nan 0.000 0.426 31 I N 0.967 121.466 120.570 -0.118 0.000 2.252 31 I HA -0.260 3.882 4.170 -0.046 0.000 0.245 31 I C 1.506 177.574 176.117 -0.080 0.000 1.102 31 I CA 0.960 62.180 61.300 -0.133 0.000 1.385 31 I CB -0.277 37.592 38.000 -0.220 0.000 1.064 31 I HN 0.118 nan 8.210 nan 0.000 0.414 32 D N 0.772 121.141 120.400 -0.052 0.000 2.178 32 D HA -0.184 4.428 4.640 -0.046 0.000 0.201 32 D C 1.792 178.102 176.300 0.018 0.000 0.980 32 D CA 1.161 55.153 54.000 -0.014 0.000 0.842 32 D CB -0.361 40.439 40.800 -0.001 0.000 0.948 32 D HN 0.320 nan 8.370 nan 0.000 0.472 33 D N 0.014 120.427 120.400 0.022 0.000 2.144 33 D HA -0.072 4.541 4.640 -0.046 0.000 0.200 33 D C 2.216 178.572 176.300 0.094 0.000 0.978 33 D CA 0.341 54.372 54.000 0.052 0.000 0.833 33 D CB 0.274 41.099 40.800 0.042 0.000 0.961 33 D HN 0.039 nan 8.370 nan 0.000 0.470 34 V N 1.741 121.714 119.914 0.099 0.000 2.407 34 V HA -0.204 3.888 4.120 -0.046 0.000 0.248 34 V C 1.838 178.091 176.094 0.265 0.000 1.055 34 V CA 1.552 63.972 62.300 0.200 0.000 1.049 34 V CB -0.340 31.602 31.823 0.198 0.000 0.662 34 V HN 0.074 nan 8.190 nan 0.000 0.455 35 D N 0.383 120.831 120.400 0.081 0.000 2.178 35 D HA -0.135 4.477 4.640 -0.046 0.000 0.201 35 D C 1.912 178.331 176.300 0.198 0.000 0.980 35 D CA 1.052 55.087 54.000 0.059 0.000 0.842 35 D CB -0.209 40.580 40.800 -0.018 0.000 0.948 35 D HN 0.485 nan 8.370 nan 0.000 0.472 36 K N -0.178 120.320 120.400 0.163 0.000 2.522 36 K HA 0.236 4.528 4.320 -0.046 0.000 0.194 36 K C 1.119 177.820 176.600 0.169 0.000 1.026 36 K CA 0.471 56.849 56.287 0.151 0.000 1.119 36 K CB 0.653 33.212 32.500 0.099 0.000 0.856 36 K HN 0.117 nan 8.250 nan 0.000 0.513 37 G N 2.651 111.596 108.800 0.241 0.000 2.175 37 G HA2 -0.276 3.656 3.960 -0.046 0.000 0.244 37 G HA3 -0.276 3.656 3.960 -0.046 0.000 0.244 37 G C -0.312 174.646 174.900 0.096 0.000 0.982 37 G CA 0.115 45.321 45.100 0.175 0.000 0.641 37 G HN 0.580 nan 8.290 nan 0.000 0.527 38 N N 0.186 118.957 118.700 0.117 0.000 2.462 38 N HA 0.600 5.312 4.740 -0.046 0.000 0.242 38 N C -0.415 175.163 175.510 0.114 0.000 1.010 38 N CA -0.741 52.361 53.050 0.088 0.000 0.939 38 N CB 1.182 39.712 38.487 0.071 0.000 1.127 38 N HN 0.116 nan 8.380 nan 0.000 0.509 39 L N 2.419 123.708 121.223 0.110 0.000 2.317 39 L HA 0.656 4.968 4.340 -0.046 0.000 0.281 39 L C -0.125 176.903 176.870 0.264 0.000 1.024 39 L CA -1.126 53.827 54.840 0.189 0.000 0.810 39 L CB 1.649 43.762 42.059 0.090 0.000 1.240 39 L HN 0.576 nan 8.230 nan 0.000 0.427 40 V N -0.773 119.305 119.914 0.273 0.000 3.007 40 V HA 0.592 4.684 4.120 -0.046 0.000 0.311 40 V C -0.207 175.802 176.094 -0.141 0.000 1.120 40 V CA -0.825 61.541 62.300 0.111 0.000 0.980 40 V CB 2.054 33.895 31.823 0.031 0.000 1.033 40 V HN 0.649 nan 8.190 nan 0.000 0.429 41 N N 2.415 120.792 118.700 -0.538 0.000 3.243 41 N HA 0.124 4.836 4.740 -0.046 0.000 0.310 41 N C -0.258 175.060 175.510 -0.320 0.000 1.313 41 N CA 0.096 52.657 53.050 -0.816 0.000 1.204 41 N CB -0.341 37.606 38.487 -0.900 0.000 1.483 41 N HN 0.745 nan 8.380 nan 0.000 0.553 42 E N 0.689 120.790 120.200 -0.165 0.000 2.109 42 E HA 0.206 4.528 4.350 -0.046 0.000 0.278 42 E C -1.653 174.928 176.600 -0.031 0.000 0.954 42 E CA -2.062 54.295 56.400 -0.072 0.000 0.779 42 E CB 1.570 31.253 29.700 -0.028 0.000 1.093 42 E HN 0.239 nan 8.360 nan 0.000 0.401 43 P HA -0.229 nan 4.420 nan 0.000 0.217 43 P C 1.370 178.699 177.300 0.049 0.000 1.151 43 P CA 1.601 64.705 63.100 0.007 0.000 0.849 43 P CB 0.246 31.955 31.700 0.016 0.000 0.787 44 S N -1.563 114.174 115.700 0.063 0.000 2.399 44 S HA -0.168 4.274 4.470 -0.046 0.000 0.231 44 S C 1.873 176.538 174.600 0.109 0.000 1.022 44 S CA 1.200 59.462 58.200 0.102 0.000 0.983 44 S CB -1.222 62.017 63.200 0.066 0.000 0.803 44 S HN 0.053 nan 8.310 nan 0.000 0.480 45 I N 2.545 123.164 120.570 0.082 0.000 2.927 45 I HA 0.009 4.151 4.170 -0.046 0.000 0.268 45 I C 2.477 178.699 176.117 0.175 0.000 1.153 45 I CA 1.403 62.773 61.300 0.118 0.000 1.459 45 I CB -0.638 37.413 38.000 0.084 0.000 1.149 45 I HN 0.490 nan 8.210 nan 0.000 0.443 46 T N -2.004 112.624 114.554 0.123 0.000 2.821 46 T HA -0.174 4.149 4.350 -0.046 0.000 0.267 46 T C 2.038 176.785 174.700 0.078 0.000 1.046 46 T CA 1.616 63.796 62.100 0.134 0.000 1.139 46 T CB -1.490 67.440 68.868 0.103 0.000 0.871 46 T HN 0.377 nan 8.240 nan 0.000 0.454 47 c N 0.343 118.929 118.600 -0.024 0.000 2.450 47 c HA 0.156 4.698 4.570 -0.046 0.000 0.279 47 c C 2.350 176.240 174.090 -0.334 0.000 1.335 47 c CA -0.017 56.169 56.329 -0.238 0.000 1.749 47 c CB -1.669 40.557 42.510 -0.473 0.000 1.963 47 c HN 0.671 nan 8.230 nan 0.000 0.501 48 Y N 1.661 121.831 120.300 -0.216 0.000 2.145 48 Y HA -0.220 4.302 4.550 -0.048 0.000 0.286 48 Y C 2.403 178.298 175.900 -0.008 0.000 1.145 48 Y CA 1.763 59.833 58.100 -0.049 0.000 1.148 48 Y CB -0.477 38.006 38.460 0.038 0.000 0.981 48 Y HN 0.226 nan 8.280 nan 0.000 0.507 49 M N -1.307 118.308 119.600 0.025 0.000 2.117 49 M HA -0.229 4.223 4.480 -0.046 0.000 0.262 49 M C 2.114 178.362 176.300 -0.087 0.000 1.065 49 M CA 2.139 57.408 55.300 -0.052 0.000 1.114 49 M CB -0.746 31.935 32.600 0.135 0.000 1.361 49 M HN 0.469 nan 8.290 nan 0.000 0.408 50 Y N 0.321 120.561 120.300 -0.100 0.000 2.097 50 Y HA -0.340 4.224 4.550 0.023 0.000 0.282 50 Y C 2.728 178.559 175.900 -0.115 0.000 1.152 50 Y CA 1.903 59.952 58.100 -0.086 0.000 1.136 50 Y CB -0.804 37.612 38.460 -0.074 0.000 0.975 50 Y HN 0.368 nan 8.280 nan 0.000 0.498 51 c N -0.033 118.474 118.600 -0.156 0.000 2.398 51 c HA -0.211 4.331 4.570 -0.046 0.000 0.276 51 c C 2.711 176.640 174.090 -0.269 0.000 1.222 51 c CA 1.563 57.796 56.329 -0.160 0.000 1.746 51 c CB -1.704 40.812 42.510 0.009 0.000 2.039 51 c HN 0.719 nan 8.230 nan 0.000 0.470 52 L N 0.514 121.526 121.223 -0.352 0.000 2.056 52 L HA 0.027 4.339 4.340 -0.046 0.000 0.207 52 L C 2.397 179.203 176.870 -0.106 0.000 1.078 52 L CA 1.735 56.424 54.840 -0.251 0.000 0.749 52 L CB -0.855 40.951 42.059 -0.421 0.000 0.901 52 L HN 0.386 nan 8.230 nan 0.000 0.433 53 L N -0.635 120.473 121.223 -0.192 0.000 2.013 53 L HA -0.242 4.070 4.340 -0.046 0.000 0.212 53 L C 2.662 179.423 176.870 -0.183 0.000 1.073 53 L CA 1.710 56.464 54.840 -0.143 0.000 0.753 53 L CB -0.742 41.216 42.059 -0.167 0.000 0.890 53 L HN 0.388 nan 8.230 nan 0.000 0.432 54 E N 0.616 120.576 120.200 -0.401 0.000 2.085 54 E HA -0.251 4.071 4.350 -0.046 0.000 0.194 54 E C 2.123 178.581 176.600 -0.236 0.000 0.994 54 E CA 1.484 57.660 56.400 -0.375 0.000 0.801 54 E CB 0.021 29.392 29.700 -0.549 0.000 0.743 54 E HN 0.444 nan 8.360 nan 0.000 0.453 55 A N -0.255 122.416 122.820 -0.249 0.000 2.024 55 A HA -0.142 4.151 4.320 -0.046 0.000 0.220 55 A C 1.408 178.609 177.584 -0.638 0.000 1.164 55 A CA 1.077 52.875 52.037 -0.399 0.000 0.643 55 A CB -0.518 18.232 19.000 -0.418 0.000 0.806 55 A HN 0.253 nan 8.150 nan 0.000 0.451 56 F N -0.482 119.400 119.950 -0.113 0.000 2.708 56 F HA 0.252 4.751 4.527 -0.046 0.000 0.300 56 F C 1.058 176.816 175.800 -0.071 0.000 1.118 56 F CA 0.302 58.253 58.000 -0.082 0.000 1.307 56 F CB -0.018 38.933 39.000 -0.081 0.000 0.986 56 F HN 0.086 nan 8.300 nan 0.000 0.522 57 S N 0.240 115.934 115.700 -0.010 0.000 3.533 57 S HA -0.238 4.205 4.470 -0.046 0.000 0.347 57 S C 1.248 175.854 174.600 0.009 0.000 1.101 57 S CA 0.612 58.805 58.200 -0.012 0.000 1.009 57 S CB -1.902 61.298 63.200 -0.001 0.000 0.916 57 S HN 0.478 nan 8.310 nan 0.000 0.496 58 L N -0.344 120.883 121.223 0.008 0.000 2.375 58 L HA 0.163 4.476 4.340 -0.046 0.000 0.215 58 L C 1.027 177.895 176.870 -0.005 0.000 1.108 58 L CA 0.878 55.724 54.840 0.010 0.000 0.830 58 L CB 0.098 42.165 42.059 0.014 0.000 0.959 58 L HN 0.528 nan 8.230 nan 0.000 0.457 59 V N -4.298 115.592 119.914 -0.041 0.000 3.102 59 V HA 0.595 4.687 4.120 -0.046 0.000 0.312 59 V C -1.092 174.999 176.094 -0.005 0.000 1.135 59 V CA -1.073 61.219 62.300 -0.013 0.000 1.022 59 V CB 1.975 33.787 31.823 -0.018 0.000 1.056 59 V HN 0.094 nan 8.190 nan 0.000 0.436 60 D N 0.553 120.995 120.400 0.070 0.000 2.589 60 D HA 0.287 4.899 4.640 -0.046 0.000 0.268 60 D C 0.710 177.117 176.300 0.179 0.000 1.182 60 D CA 0.293 54.344 54.000 0.084 0.000 1.087 60 D CB 0.344 41.179 40.800 0.059 0.000 1.186 60 D HN 0.656 nan 8.370 nan 0.000 0.620 61 D N -1.285 119.194 120.400 0.133 0.000 2.348 61 D HA -0.131 4.481 4.640 -0.046 0.000 0.216 61 D C 0.456 176.810 176.300 0.090 0.000 0.970 61 D CA 0.702 54.786 54.000 0.139 0.000 0.889 61 D CB -0.181 40.664 40.800 0.076 0.000 0.912 61 D HN 0.568 nan 8.370 nan 0.000 0.524 62 E N -0.592 119.656 120.200 0.081 0.000 2.651 62 E HA 0.459 4.781 4.350 -0.046 0.000 0.208 62 E C 0.052 176.694 176.600 0.071 0.000 0.997 62 E CA 0.148 56.570 56.400 0.038 0.000 1.020 62 E CB 0.503 30.217 29.700 0.023 0.000 1.052 62 E HN 0.285 nan 8.360 nan 0.000 0.465 63 A N 1.222 124.155 122.820 0.189 0.000 2.872 63 A HA -0.205 4.087 4.320 -0.046 0.000 0.273 63 A C -0.366 177.302 177.584 0.140 0.000 1.442 63 A CA 0.399 52.592 52.037 0.260 0.000 0.801 63 A CB -2.054 17.056 19.000 0.183 0.000 1.031 63 A HN 0.377 nan 8.150 nan 0.000 0.582 64 N N 0.035 118.796 118.700 0.103 0.000 2.470 64 N HA 0.351 5.063 4.740 -0.046 0.000 0.268 64 N C 0.123 175.672 175.510 0.065 0.000 1.136 64 N CA 0.048 53.139 53.050 0.068 0.000 0.961 64 N CB 1.330 39.847 38.487 0.050 0.000 1.067 64 N HN 0.238 nan 8.380 nan 0.000 0.468 65 V N 1.921 121.868 119.914 0.055 0.000 2.572 65 V HA -0.042 4.050 4.120 -0.046 0.000 0.291 65 V C 0.755 176.869 176.094 0.033 0.000 1.039 65 V CA -0.194 62.133 62.300 0.045 0.000 1.055 65 V CB 0.878 32.729 31.823 0.046 0.000 0.969 65 V HN 0.547 nan 8.190 nan 0.000 0.482 66 D N 4.297 124.713 120.400 0.027 0.000 2.422 66 D HA 0.078 4.690 4.640 -0.046 0.000 0.227 66 D C 1.280 177.593 176.300 0.021 0.000 1.190 66 D CA -0.235 53.778 54.000 0.022 0.000 0.905 66 D CB 1.005 41.816 40.800 0.019 0.000 1.034 66 D HN 0.821 nan 8.370 nan 0.000 0.507 67 E N 2.540 122.752 120.200 0.019 0.000 2.106 67 E HA -0.192 4.130 4.350 -0.046 0.000 0.192 67 E C 0.519 177.126 176.600 0.012 0.000 0.984 67 E CA 0.546 56.956 56.400 0.017 0.000 0.806 67 E CB 0.099 29.808 29.700 0.015 0.000 0.750 67 E HN 0.290 nan 8.360 nan 0.000 0.458 68 D N 1.544 121.950 120.400 0.011 0.000 2.092 68 D HA -0.151 4.461 4.640 -0.046 0.000 0.193 68 D C 2.168 178.474 176.300 0.010 0.000 0.994 68 D CA 1.274 55.279 54.000 0.008 0.000 0.828 68 D CB -0.271 40.534 40.800 0.008 0.000 0.963 68 D HN 0.286 nan 8.370 nan 0.000 0.450 69 I N 0.292 120.870 120.570 0.014 0.000 2.226 69 I HA -0.285 3.857 4.170 -0.046 0.000 0.245 69 I C 2.398 178.525 176.117 0.018 0.000 1.100 69 I CA 0.749 62.060 61.300 0.018 0.000 1.374 69 I CB -0.151 37.863 38.000 0.024 0.000 1.057 69 I HN -0.002 nan 8.210 nan 0.000 0.413 70 M N 0.912 120.523 119.600 0.018 0.000 2.080 70 M HA -0.203 4.249 4.480 -0.046 0.000 0.260 70 M C 2.097 178.403 176.300 0.010 0.000 1.068 70 M CA 1.978 57.289 55.300 0.019 0.000 1.109 70 M CB -0.460 32.155 32.600 0.025 0.000 1.342 70 M HN 0.093 nan 8.290 nan 0.000 0.405 71 L N -0.966 120.259 121.223 0.004 0.000 2.017 71 L HA -0.103 4.209 4.340 -0.046 0.000 0.208 71 L C 2.479 179.342 176.870 -0.011 0.000 1.073 71 L CA 1.359 56.194 54.840 -0.008 0.000 0.745 71 L CB -1.551 40.503 42.059 -0.009 0.000 0.894 71 L HN 0.543 nan 8.230 nan 0.000 0.432 72 G N -0.235 108.563 108.800 -0.003 0.000 2.462 72 G HA2 -0.264 3.669 3.960 -0.046 0.000 0.220 72 G HA3 -0.264 3.669 3.960 -0.046 0.000 0.220 72 G C 1.534 176.433 174.900 -0.001 0.000 1.121 72 G CA 0.560 45.659 45.100 -0.002 0.000 0.758 72 G HN 0.192 nan 8.290 nan 0.000 0.559 73 L N -0.131 121.093 121.223 0.002 0.000 2.270 73 L HA 0.432 4.744 4.340 -0.046 0.000 0.210 73 L C 1.409 178.286 176.870 0.012 0.000 1.104 73 L CA 0.245 55.086 54.840 0.003 0.000 0.804 73 L CB -0.123 41.935 42.059 -0.001 0.000 0.937 73 L HN 0.068 nan 8.230 nan 0.000 0.450 74 L N 0.502 121.725 121.223 0.000 0.000 2.464 74 L HA 0.179 4.491 4.340 -0.046 0.000 0.264 74 L C -1.770 175.066 176.870 -0.056 0.000 1.199 74 L CA -1.806 53.019 54.840 -0.025 0.000 0.818 74 L CB -0.068 41.943 42.059 -0.081 0.000 1.102 74 L HN -0.029 nan 8.230 nan 0.000 0.473 75 P HA -0.015 nan 4.420 nan 0.000 0.269 75 P C -0.213 177.014 177.300 -0.122 0.000 1.217 75 P CA -0.163 62.874 63.100 -0.104 0.000 0.783 75 P CB 0.450 32.041 31.700 -0.181 0.000 0.898 76 D N 0.662 121.014 120.400 -0.079 0.000 2.264 76 D HA -0.166 4.446 4.640 -0.046 0.000 0.208 76 D C 1.583 177.830 176.300 -0.088 0.000 0.966 76 D CA 0.995 54.954 54.000 -0.068 0.000 0.864 76 D CB 0.074 40.848 40.800 -0.042 0.000 0.933 76 D HN 0.586 nan 8.370 nan 0.000 0.499 77 Q N 0.808 120.538 119.800 -0.116 0.000 2.049 77 Q HA -0.085 4.227 4.340 -0.046 0.000 0.198 77 Q C 2.202 178.108 176.000 -0.157 0.000 0.971 77 Q CA 0.609 56.336 55.803 -0.126 0.000 0.833 77 Q CB -0.130 28.526 28.738 -0.136 0.000 0.896 77 Q HN 0.261 nan 8.270 nan 0.000 0.434 78 L N 0.932 122.012 121.223 -0.239 0.000 2.551 78 L HA -0.103 4.209 4.340 -0.046 0.000 0.228 78 L C 2.372 179.145 176.870 -0.161 0.000 1.153 78 L CA 0.458 55.143 54.840 -0.258 0.000 0.851 78 L CB -0.134 41.654 42.059 -0.451 0.000 0.959 78 L HN 0.386 nan 8.230 nan 0.000 0.451 79 Q N -0.239 119.487 119.800 -0.124 0.000 2.170 79 Q HA -0.233 4.079 4.340 -0.046 0.000 0.203 79 Q C 1.703 177.668 176.000 -0.058 0.000 0.976 79 Q CA 1.222 56.977 55.803 -0.079 0.000 0.858 79 Q CB -0.040 28.661 28.738 -0.062 0.000 0.907 79 Q HN 0.605 nan 8.270 nan 0.000 0.433 80 E N 0.925 121.089 120.200 -0.061 0.000 2.012 80 E HA -0.195 4.127 4.350 -0.046 0.000 0.197 80 E C 2.132 178.708 176.600 -0.039 0.000 1.007 80 E CA 1.014 57.387 56.400 -0.045 0.000 0.816 80 E CB -0.083 29.590 29.700 -0.045 0.000 0.762 80 E HN 0.301 nan 8.360 nan 0.000 0.451 81 R N 0.441 120.912 120.500 -0.049 0.000 2.080 81 R HA -0.170 4.142 4.340 -0.046 0.000 0.236 81 R C 2.485 178.772 176.300 -0.022 0.000 1.137 81 R CA 1.193 57.273 56.100 -0.034 0.000 0.943 81 R CB -0.592 29.683 30.300 -0.041 0.000 0.846 81 R HN 0.142 nan 8.270 nan 0.000 0.431 82 A N 1.304 124.104 122.820 -0.033 0.000 1.869 82 A HA -0.331 3.961 4.320 -0.046 0.000 0.218 82 A C 2.152 179.734 177.584 -0.003 0.000 1.203 82 A CA 1.986 54.015 52.037 -0.013 0.000 0.638 82 A CB -0.839 18.144 19.000 -0.028 0.000 0.831 82 A HN 0.447 nan 8.150 nan 0.000 0.450 83 Q N -0.905 118.887 119.800 -0.012 0.000 2.181 83 Q HA -0.162 4.150 4.340 -0.046 0.000 0.205 83 Q C 2.275 178.273 176.000 -0.004 0.000 0.980 83 Q CA 1.693 57.492 55.803 -0.007 0.000 0.862 83 Q CB -0.174 28.557 28.738 -0.012 0.000 0.905 83 Q HN 0.680 nan 8.270 nan 0.000 0.429 84 S N -1.274 114.422 115.700 -0.006 0.000 2.406 84 S HA -0.059 4.383 4.470 -0.046 0.000 0.228 84 S C 1.701 176.301 174.600 0.000 0.000 1.020 84 S CA 0.966 59.164 58.200 -0.004 0.000 0.965 84 S CB 0.073 63.268 63.200 -0.007 0.000 0.798 84 S HN 0.317 nan 8.310 nan 0.000 0.488 85 V N 1.771 121.689 119.914 0.006 0.000 2.788 85 V HA 0.049 4.141 4.120 -0.046 0.000 0.251 85 V C 2.193 178.295 176.094 0.013 0.000 1.068 85 V CA 1.313 63.620 62.300 0.012 0.000 1.090 85 V CB -0.551 31.289 31.823 0.028 0.000 0.710 85 V HN 0.508 nan 8.190 nan 0.000 0.467 86 M N 0.299 119.908 119.600 0.015 0.000 2.394 86 M HA 0.028 4.480 4.480 -0.046 0.000 0.264 86 M C 2.170 178.475 176.300 0.009 0.000 1.073 86 M CA 1.482 56.792 55.300 0.016 0.000 1.111 86 M CB -0.538 32.072 32.600 0.017 0.000 1.401 86 M HN 0.449 nan 8.290 nan 0.000 0.448 87 G N 0.520 109.322 108.800 0.004 0.000 2.402 87 G HA2 -0.183 3.750 3.960 -0.046 0.000 0.216 87 G HA3 -0.183 3.750 3.960 -0.046 0.000 0.216 87 G C 1.665 176.564 174.900 -0.001 0.000 1.162 87 G CA 0.597 45.698 45.100 0.001 0.000 0.777 87 G HN 0.314 nan 8.290 nan 0.000 0.539 88 K N -0.356 120.042 120.400 -0.003 0.000 2.007 88 K HA -0.028 4.264 4.320 -0.046 0.000 0.206 88 K C 2.331 178.926 176.600 -0.008 0.000 1.047 88 K CA 1.291 57.573 56.287 -0.008 0.000 0.937 88 K CB -0.252 32.241 32.500 -0.012 0.000 0.718 88 K HN 0.353 nan 8.250 nan 0.000 0.438 89 c N 0.698 119.295 118.600 -0.005 0.000 2.634 89 c HA 0.318 4.860 4.570 -0.046 0.000 0.268 89 c C 1.011 175.103 174.090 0.003 0.000 1.322 89 c CA -0.587 55.738 56.329 -0.007 0.000 1.737 89 c CB -0.418 42.087 42.510 -0.008 0.000 1.976 89 c HN 0.256 nan 8.230 nan 0.000 0.547 90 L N 2.324 123.552 121.223 0.010 0.000 2.360 90 L HA 0.420 4.732 4.340 -0.046 0.000 0.271 90 L C -1.972 174.904 176.870 0.010 0.000 1.057 90 L CA -1.479 53.370 54.840 0.014 0.000 0.803 90 L CB 0.399 42.470 42.059 0.019 0.000 1.207 90 L HN -0.036 nan 8.230 nan 0.000 0.445 91 P HA 0.098 nan 4.420 nan 0.000 0.274 91 P C -0.521 176.790 177.300 0.018 0.000 1.231 91 P CA -0.378 62.732 63.100 0.017 0.000 0.790 91 P CB 0.508 32.217 31.700 0.016 0.000 0.951 92 T N -1.251 113.319 114.554 0.027 0.000 2.918 92 T HA 0.438 4.760 4.350 -0.046 0.000 0.302 92 T C 0.241 174.956 174.700 0.025 0.000 1.045 92 T CA -0.497 61.621 62.100 0.031 0.000 1.114 92 T CB -0.009 68.888 68.868 0.050 0.000 0.965 92 T HN 0.565 nan 8.240 nan 0.000 0.540 93 S N 0.714 116.428 115.700 0.024 0.000 2.540 93 S HA 0.895 5.337 4.470 -0.046 0.000 0.275 93 S C -0.236 174.381 174.600 0.029 0.000 1.123 93 S CA -0.214 57.998 58.200 0.021 0.000 0.907 93 S CB 1.678 64.886 63.200 0.014 0.000 1.081 93 S HN 1.810 nan 8.310 nan 0.000 0.476 94 G N 0.794 109.609 108.800 0.025 0.000 2.327 94 G HA2 0.390 4.322 3.960 -0.046 0.000 0.291 94 G HA3 0.390 4.322 3.960 -0.046 0.000 0.291 94 G C 0.134 175.041 174.900 0.012 0.000 1.290 94 G CA -0.035 45.084 45.100 0.030 0.000 0.857 94 G HN 1.590 nan 8.290 nan 0.000 0.520 95 S N -1.118 114.586 115.700 0.007 0.000 2.524 95 S HA 0.419 4.861 4.470 -0.046 0.000 0.216 95 S C 0.400 174.987 174.600 -0.022 0.000 0.987 95 S CA 1.376 59.572 58.200 -0.007 0.000 0.909 95 S CB -0.217 62.979 63.200 -0.007 0.000 0.781 95 S HN 1.322 nan 8.310 nan 0.000 0.521 96 D N -1.145 119.235 120.400 -0.032 0.000 2.725 96 D HA 0.277 4.889 4.640 -0.046 0.000 0.292 96 D C -0.098 176.141 176.300 -0.101 0.000 1.288 96 D CA -0.831 53.129 54.000 -0.067 0.000 0.784 96 D CB -0.253 40.505 40.800 -0.069 0.000 1.308 96 D HN -0.217 nan 8.370 nan 0.000 0.429 97 N N -0.391 118.189 118.700 -0.200 0.000 2.104 97 N HA -0.124 4.588 4.740 -0.046 0.000 0.190 97 N C 1.439 176.785 175.510 -0.273 0.000 1.024 97 N CA 1.522 54.355 53.050 -0.361 0.000 0.853 97 N CB -0.601 37.388 38.487 -0.829 0.000 1.008 97 N HN 0.542 nan 8.380 nan 0.000 0.424 98 c N 0.174 118.652 118.600 -0.204 0.000 2.453 98 c HA -0.023 4.519 4.570 -0.046 0.000 0.277 98 c C 2.519 176.632 174.090 0.038 0.000 1.262 98 c CA 0.413 56.705 56.329 -0.061 0.000 1.718 98 c CB -1.416 41.054 42.510 -0.066 0.000 2.031 98 c HN 0.549 nan 8.230 nan 0.000 0.480 99 N N 0.697 119.410 118.700 0.021 0.000 2.331 99 N HA -0.083 4.629 4.740 -0.046 0.000 0.180 99 N C 1.624 177.208 175.510 0.123 0.000 1.019 99 N CA 1.088 54.190 53.050 0.086 0.000 0.881 99 N CB -0.189 38.319 38.487 0.034 0.000 0.972 99 N HN 0.446 nan 8.380 nan 0.000 0.435 100 K N -0.164 120.274 120.400 0.064 0.000 2.097 100 K HA -0.033 4.259 4.320 -0.046 0.000 0.206 100 K C 1.331 177.988 176.600 0.096 0.000 1.049 100 K CA 0.814 57.141 56.287 0.067 0.000 0.933 100 K CB 0.051 32.576 32.500 0.042 0.000 0.717 100 K HN 0.254 nan 8.250 nan 0.000 0.442 101 I N -0.019 120.629 120.570 0.130 0.000 2.500 101 I HA -0.199 3.943 4.170 -0.046 0.000 0.252 101 I C 2.141 178.354 176.117 0.159 0.000 1.142 101 I CA 1.068 62.462 61.300 0.156 0.000 1.451 101 I CB -0.978 37.145 38.000 0.205 0.000 1.093 101 I HN 0.140 nan 8.210 nan 0.000 0.430 102 Y N 2.616 122.951 120.300 0.059 0.000 2.128 102 Y HA -0.255 4.266 4.550 -0.049 0.000 0.284 102 Y C 2.276 178.186 175.900 0.017 0.000 1.154 102 Y CA 2.064 60.190 58.100 0.044 0.000 1.149 102 Y CB -0.659 37.817 38.460 0.027 0.000 0.976 102 Y HN 0.248 nan 8.280 nan 0.000 0.505 103 N N -0.288 118.389 118.700 -0.039 0.000 2.166 103 N HA -0.194 4.518 4.740 -0.046 0.000 0.186 103 N C 1.681 177.098 175.510 -0.156 0.000 1.019 103 N CA 1.003 53.968 53.050 -0.142 0.000 0.856 103 N CB -0.267 38.221 38.487 0.001 0.000 0.993 103 N HN 0.289 nan 8.380 nan 0.000 0.426 104 L N 1.539 122.724 121.223 -0.063 0.000 1.994 104 L HA -0.085 4.227 4.340 -0.046 0.000 0.208 104 L C 2.256 179.073 176.870 -0.088 0.000 1.071 104 L CA 1.564 56.383 54.840 -0.034 0.000 0.745 104 L CB -0.930 41.157 42.059 0.046 0.000 0.892 104 L HN 0.094 nan 8.230 nan 0.000 0.431 105 A N 0.209 122.987 122.820 -0.070 0.000 1.917 105 A HA -0.299 3.993 4.320 -0.046 0.000 0.219 105 A C 2.276 179.529 177.584 -0.553 0.000 1.182 105 A CA 2.469 54.414 52.037 -0.153 0.000 0.633 105 A CB -0.765 18.285 19.000 0.083 0.000 0.819 105 A HN 0.696 nan 8.150 nan 0.000 0.448 106 K N -1.229 118.875 120.400 -0.492 0.000 2.167 106 K HA -0.078 4.214 4.320 -0.046 0.000 0.203 106 K C 2.101 178.472 176.600 -0.381 0.000 1.052 106 K CA 1.178 57.165 56.287 -0.500 0.000 0.956 106 K CB -0.962 31.221 32.500 -0.528 0.000 0.735 106 K HN 0.371 nan 8.250 nan 0.000 0.451 107 c N 1.345 119.774 118.600 -0.286 0.000 2.413 107 c HA -0.078 4.464 4.570 -0.046 0.000 0.276 107 c C 2.607 176.581 174.090 -0.193 0.000 1.236 107 c CA 0.809 57.024 56.329 -0.190 0.000 1.735 107 c CB -0.661 41.779 42.510 -0.118 0.000 2.031 107 c HN 0.420 nan 8.230 nan 0.000 0.474 108 V N 0.848 120.626 119.914 -0.226 0.000 2.453 108 V HA -0.185 3.907 4.120 -0.046 0.000 0.247 108 V C 2.455 178.375 176.094 -0.291 0.000 1.048 108 V CA 2.207 64.421 62.300 -0.144 0.000 1.049 108 V CB -0.989 30.877 31.823 0.072 0.000 0.672 108 V HN 0.675 nan 8.190 nan 0.000 0.457 109 Q N 1.165 120.482 119.800 -0.805 0.000 2.077 109 Q HA -0.291 4.021 4.340 -0.046 0.000 0.206 109 Q C 2.157 177.952 176.000 -0.342 0.000 0.989 109 Q CA 2.667 57.949 55.803 -0.868 0.000 0.853 109 Q CB -0.458 27.646 28.738 -1.056 0.000 0.907 109 Q HN 0.731 nan 8.270 nan 0.000 0.418 110 E N -1.024 119.008 120.200 -0.281 0.000 2.072 110 E HA -0.114 4.208 4.350 -0.046 0.000 0.190 110 E C 1.663 178.209 176.600 -0.089 0.000 0.982 110 E CA 1.300 57.606 56.400 -0.157 0.000 0.803 110 E CB -0.040 29.569 29.700 -0.151 0.000 0.755 110 E HN 0.459 nan 8.360 nan 0.000 0.453 111 S N -0.212 115.440 115.700 -0.080 0.000 2.436 111 S HA 0.136 4.578 4.470 -0.046 0.000 0.228 111 S C 0.669 175.271 174.600 0.004 0.000 1.014 111 S CA 0.588 58.769 58.200 -0.032 0.000 0.950 111 S CB 0.759 63.944 63.200 -0.025 0.000 0.784 111 S HN 0.358 nan 8.310 nan 0.000 0.504 112 A N 1.419 124.256 122.820 0.029 0.000 3.300 112 A HA 0.581 4.874 4.320 -0.046 0.000 0.300 112 A C -2.450 175.228 177.584 0.156 0.000 1.099 112 A CA -1.016 51.076 52.037 0.091 0.000 0.846 112 A CB 0.606 19.679 19.000 0.121 0.000 1.255 112 A HN 0.058 nan 8.150 nan 0.000 0.519 113 P HA -0.076 nan 4.420 nan 0.000 0.221 113 P C 0.641 178.068 177.300 0.213 0.000 1.150 113 P CA 1.116 64.310 63.100 0.157 0.000 0.800 113 P CB 0.290 32.038 31.700 0.080 0.000 0.787 114 D N -0.020 120.477 120.400 0.162 0.000 2.104 114 D HA -0.136 4.476 4.640 -0.046 0.000 0.194 114 D C 1.878 178.310 176.300 0.220 0.000 0.994 114 D CA 1.725 55.818 54.000 0.154 0.000 0.830 114 D CB -0.988 39.874 40.800 0.103 0.000 0.959 114 D HN 0.216 nan 8.370 nan 0.000 0.452 115 V N -3.300 116.772 119.914 0.264 0.000 3.307 115 V HA 0.081 4.173 4.120 -0.046 0.000 0.253 115 V C 1.016 177.402 176.094 0.487 0.000 1.149 115 V CA -0.624 61.900 62.300 0.374 0.000 1.112 115 V CB -0.916 31.047 31.823 0.233 0.000 0.777 115 V HN 0.244 nan 8.190 nan 0.000 0.464 116 W N 1.595 123.042 121.300 0.245 0.000 2.484 116 W HA 0.218 4.848 4.660 -0.051 0.000 0.337 116 W C -0.910 175.814 176.519 0.341 0.000 1.214 116 W CA 0.716 58.204 57.345 0.239 0.000 1.296 116 W CB 0.179 29.725 29.460 0.144 0.000 1.174 116 W HN 0.290 nan 8.180 nan 0.000 0.564 117 F N 5.518 124.919 119.950 -0.914 0.000 2.672 117 F HA 0.453 4.954 4.527 -0.043 0.000 0.311 117 F C -1.710 173.516 175.800 -0.957 0.000 1.113 117 F CA -0.941 56.568 58.000 -0.817 0.000 0.996 117 F CB 0.926 39.657 39.000 -0.447 0.000 1.286 117 F HN -0.009 nan 8.300 nan 0.000 0.441 118 V N 6.270 125.348 119.914 -1.393 0.000 2.656 118 V HA 0.552 4.644 4.120 -0.046 0.000 0.307 118 V C 0.014 175.425 176.094 -1.137 0.000 1.051 118 V CA -0.677 61.050 62.300 -0.954 0.000 0.893 118 V CB 1.987 33.510 31.823 -0.500 0.000 0.999 118 V HN 0.655 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.187 120.570 -0.639 0.000 2.984 119 I HA 0.000 4.142 4.170 -0.046 0.000 0.288 119 I CA 0.000 61.063 61.300 -0.395 0.000 1.566 119 I CB 0.000 37.811 38.000 -0.314 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494