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 3bjh_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 0.000 176.202 176.300 -0.163 0.000 2.045 3 D CA 0.000 53.865 54.000 -0.225 0.000 0.868 3 D CB 0.000 40.556 40.800 -0.406 0.000 0.688 4 W N 0.261 121.504 121.300 -0.094 0.000 3.047 4 W HA 0.199 4.829 4.660 -0.049 0.000 0.250 4 W C -0.062 176.373 176.519 -0.140 0.000 1.314 4 W CA -0.065 57.216 57.345 -0.107 0.000 1.540 4 W CB -0.495 28.892 29.460 -0.123 0.000 1.127 4 W HN -0.049 nan 8.180 nan 0.000 0.679 5 V N 5.858 125.364 119.914 -0.680 0.000 2.415 5 V HA 0.069 4.160 4.120 -0.048 0.000 0.267 5 V C -1.140 174.875 176.094 -0.132 0.000 1.042 5 V CA -1.034 60.917 62.300 -0.581 0.000 1.000 5 V CB -0.094 31.207 31.823 -0.870 0.000 1.015 5 V HN -0.145 nan 8.190 nan 0.000 0.478 6 P HA 0.339 nan 4.420 nan 0.000 0.278 6 P C -2.142 175.241 177.300 0.138 0.000 1.258 6 P CA -1.966 61.166 63.100 0.052 0.000 0.811 6 P CB 0.740 32.471 31.700 0.052 0.000 1.063 7 P HA -0.155 nan 4.420 nan 0.000 0.220 7 P C 1.071 178.492 177.300 0.200 0.000 1.148 7 P CA 1.280 64.464 63.100 0.140 0.000 0.803 7 P CB 0.216 31.921 31.700 0.007 0.000 0.782 8 E N 0.358 120.630 120.200 0.121 0.000 2.048 8 E HA -0.160 4.161 4.350 -0.048 0.000 0.202 8 E C 2.163 178.822 176.600 0.099 0.000 1.021 8 E CA 1.154 57.609 56.400 0.092 0.000 0.825 8 E CB -1.710 28.023 29.700 0.055 0.000 0.756 8 E HN 0.016 nan 8.360 nan 0.000 0.454 9 V N 0.446 120.394 119.914 0.057 0.000 2.439 9 V HA -0.276 3.815 4.120 -0.048 0.000 0.253 9 V C 1.926 177.951 176.094 -0.115 0.000 1.074 9 V CA 1.793 64.045 62.300 -0.079 0.000 1.076 9 V CB -0.610 31.100 31.823 -0.188 0.000 0.664 9 V HN 0.210 nan 8.190 nan 0.000 0.461 10 F N -0.027 119.913 119.950 -0.017 0.000 2.206 10 F HA -0.106 4.393 4.527 -0.046 0.000 0.298 10 F C 2.314 178.126 175.800 0.019 0.000 1.090 10 F CA 1.517 59.517 58.000 0.000 0.000 1.323 10 F CB -0.352 38.644 39.000 -0.006 0.000 1.028 10 F HN 0.189 nan 8.300 nan 0.000 0.492 11 D N 0.209 120.720 120.400 0.186 0.000 2.097 11 D HA -0.151 4.461 4.640 -0.048 0.000 0.197 11 D C 2.308 178.667 176.300 0.099 0.000 0.984 11 D CA 0.984 55.057 54.000 0.121 0.000 0.826 11 D CB -0.618 40.238 40.800 0.093 0.000 0.973 11 D HN 0.175 nan 8.370 nan 0.000 0.460 12 L N 0.952 122.224 121.223 0.081 0.000 2.042 12 L HA -0.164 4.147 4.340 -0.048 0.000 0.210 12 L C 2.295 179.265 176.870 0.166 0.000 1.076 12 L CA 1.274 56.175 54.840 0.101 0.000 0.749 12 L CB -0.195 41.899 42.059 0.057 0.000 0.893 12 L HN 0.028 nan 8.230 nan 0.000 0.432 13 V N -3.917 116.053 119.914 0.094 0.000 3.623 13 V HA 0.219 4.310 4.120 -0.048 0.000 0.271 13 V C 2.280 178.464 176.094 0.150 0.000 1.248 13 V CA 0.714 63.111 62.300 0.162 0.000 1.156 13 V CB -1.080 30.724 31.823 -0.032 0.000 0.870 13 V HN 0.335 nan 8.190 nan 0.000 0.453 14 A N 1.180 124.074 122.820 0.123 0.000 1.892 14 A HA -0.292 3.999 4.320 -0.048 0.000 0.218 14 A C 2.260 179.905 177.584 0.103 0.000 1.188 14 A CA 2.391 54.498 52.037 0.116 0.000 0.631 14 A CB -0.623 18.440 19.000 0.105 0.000 0.822 14 A HN 0.718 nan 8.150 nan 0.000 0.447 15 E N -0.416 119.836 120.200 0.088 0.000 2.047 15 E HA -0.213 4.108 4.350 -0.048 0.000 0.191 15 E C 1.441 178.077 176.600 0.061 0.000 0.987 15 E CA 1.354 57.791 56.400 0.061 0.000 0.799 15 E CB -0.159 29.563 29.700 0.037 0.000 0.752 15 E HN 0.594 nan 8.360 nan 0.000 0.449 16 D N 0.322 120.762 120.400 0.066 0.000 2.144 16 D HA -0.168 4.444 4.640 -0.048 0.000 0.200 16 D C 1.871 178.231 176.300 0.100 0.000 0.978 16 D CA 0.888 54.919 54.000 0.051 0.000 0.833 16 D CB -0.120 40.690 40.800 0.018 0.000 0.961 16 D HN 0.189 nan 8.370 nan 0.000 0.470 17 K N 1.213 121.700 120.400 0.144 0.000 2.009 17 K HA -0.175 4.117 4.320 -0.048 0.000 0.210 17 K C 2.101 178.836 176.600 0.224 0.000 1.049 17 K CA 1.549 57.970 56.287 0.224 0.000 0.929 17 K CB -0.064 32.560 32.500 0.207 0.000 0.714 17 K HN -0.018 nan 8.250 nan 0.000 0.440 18 A N 1.585 124.490 122.820 0.142 0.000 1.902 18 A HA -0.207 4.084 4.320 -0.048 0.000 0.217 18 A C 2.207 179.851 177.584 0.099 0.000 1.181 18 A CA 1.761 53.861 52.037 0.106 0.000 0.623 18 A CB -0.673 18.371 19.000 0.074 0.000 0.818 18 A HN 0.485 nan 8.150 nan 0.000 0.443 19 R N -0.636 119.915 120.500 0.085 0.000 2.070 19 R HA -0.169 4.142 4.340 -0.048 0.000 0.233 19 R C 2.192 178.549 176.300 0.096 0.000 1.137 19 R CA 2.120 58.257 56.100 0.063 0.000 0.945 19 R CB -0.791 29.530 30.300 0.036 0.000 0.845 19 R HN 0.542 nan 8.270 nan 0.000 0.430 20 c N 0.640 119.336 118.600 0.161 0.000 2.429 20 c HA -0.059 4.483 4.570 -0.048 0.000 0.277 20 c C 2.719 177.058 174.090 0.414 0.000 1.262 20 c CA 0.818 57.316 56.329 0.281 0.000 1.733 20 c CB -0.789 41.824 42.510 0.172 0.000 2.010 20 c HN 0.584 nan 8.230 nan 0.000 0.483 21 M N 0.398 120.220 119.600 0.368 0.000 2.117 21 M HA -0.144 4.307 4.480 -0.048 0.000 0.262 21 M C 2.510 178.882 176.300 0.119 0.000 1.065 21 M CA 1.879 57.309 55.300 0.217 0.000 1.114 21 M CB -0.654 31.992 32.600 0.076 0.000 1.361 21 M HN 0.485 nan 8.290 nan 0.000 0.408 22 S N 0.511 116.257 115.700 0.078 0.000 2.356 22 S HA -0.170 4.271 4.470 -0.048 0.000 0.223 22 S C 1.689 176.270 174.600 -0.032 0.000 1.032 22 S CA 1.520 59.734 58.200 0.022 0.000 1.005 22 S CB -0.201 63.008 63.200 0.016 0.000 0.867 22 S HN 0.480 nan 8.310 nan 0.000 0.449 23 E N -0.574 119.566 120.200 -0.100 0.000 2.118 23 E HA -0.147 4.175 4.350 -0.048 0.000 0.195 23 E C 1.498 177.831 176.600 -0.446 0.000 0.992 23 E CA 1.295 57.495 56.400 -0.333 0.000 0.804 23 E CB -0.115 29.250 29.700 -0.557 0.000 0.741 23 E HN 0.672 nan 8.360 nan 0.000 0.458 24 H N -1.743 117.382 119.070 0.091 0.000 2.755 24 H HA 0.214 4.733 4.556 -0.063 0.000 0.273 24 H C 1.079 176.446 175.328 0.065 0.000 1.055 24 H CA 0.719 56.821 56.048 0.090 0.000 1.191 24 H CB 1.434 31.280 29.762 0.140 0.000 1.536 24 H HN 0.281 nan 8.280 nan 0.000 0.529 25 G N 2.102 110.966 108.800 0.107 0.000 2.160 25 G HA2 -0.280 3.651 3.960 -0.048 0.000 0.244 25 G HA3 -0.280 3.651 3.960 -0.048 0.000 0.244 25 G C 0.168 175.104 174.900 0.059 0.000 1.022 25 G CA 0.539 45.679 45.100 0.066 0.000 0.741 25 G HN 0.336 nan 8.290 nan 0.000 0.508 26 T N 1.373 115.967 114.554 0.066 0.000 2.884 26 T HA 0.540 4.862 4.350 -0.048 0.000 0.298 26 T C 0.902 175.566 174.700 -0.059 0.000 0.998 26 T CA 0.565 62.657 62.100 -0.013 0.000 1.124 26 T CB 1.515 70.317 68.868 -0.110 0.000 0.931 26 T HN 0.952 nan 8.240 nan 0.000 0.531 27 T N 0.386 114.900 114.554 -0.067 0.000 2.943 27 T HA 0.321 4.642 4.350 -0.048 0.000 0.284 27 T C 1.159 175.803 174.700 -0.094 0.000 1.015 27 T CA -0.866 61.197 62.100 -0.061 0.000 1.042 27 T CB 1.608 70.458 68.868 -0.030 0.000 1.055 27 T HN 0.384 nan 8.240 nan 0.000 0.500 28 Q N 1.476 121.236 119.800 -0.067 0.000 2.170 28 Q HA 0.014 4.325 4.340 -0.048 0.000 0.203 28 Q C 2.267 178.245 176.000 -0.037 0.000 0.976 28 Q CA 2.157 57.925 55.803 -0.058 0.000 0.858 28 Q CB -1.010 27.714 28.738 -0.024 0.000 0.907 28 Q HN 0.936 nan 8.270 nan 0.000 0.433 29 A N -0.027 122.778 122.820 -0.025 0.000 1.933 29 A HA -0.244 4.048 4.320 -0.048 0.000 0.218 29 A C 1.990 179.570 177.584 -0.007 0.000 1.175 29 A CA 1.622 53.653 52.037 -0.010 0.000 0.628 29 A CB -0.494 18.503 19.000 -0.005 0.000 0.814 29 A HN 0.556 nan 8.150 nan 0.000 0.444 30 Q N -0.646 119.142 119.800 -0.021 0.000 2.119 30 Q HA -0.066 4.245 4.340 -0.048 0.000 0.201 30 Q C 2.006 178.006 176.000 -0.001 0.000 0.972 30 Q CA 1.403 57.202 55.803 -0.008 0.000 0.847 30 Q CB -0.262 28.464 28.738 -0.019 0.000 0.903 30 Q HN 0.754 nan 8.270 nan 0.000 0.433 31 I N 0.967 121.510 120.570 -0.044 0.000 2.202 31 I HA -0.268 3.873 4.170 -0.048 0.000 0.242 31 I C 1.546 177.684 176.117 0.035 0.000 1.091 31 I CA 0.977 62.265 61.300 -0.020 0.000 1.368 31 I CB -0.277 37.668 38.000 -0.091 0.000 1.058 31 I HN 0.138 nan 8.210 nan 0.000 0.410 32 D N 0.873 121.288 120.400 0.025 0.000 2.123 32 D HA -0.209 4.403 4.640 -0.048 0.000 0.196 32 D C 1.809 178.139 176.300 0.049 0.000 0.992 32 D CA 1.280 55.304 54.000 0.039 0.000 0.833 32 D CB -0.404 40.411 40.800 0.025 0.000 0.954 32 D HN 0.286 nan 8.370 nan 0.000 0.455 33 D N -0.054 120.373 120.400 0.045 0.000 2.117 33 D HA -0.095 4.517 4.640 -0.048 0.000 0.197 33 D C 2.262 178.608 176.300 0.076 0.000 0.987 33 D CA 0.445 54.477 54.000 0.053 0.000 0.829 33 D CB 0.027 40.854 40.800 0.045 0.000 0.961 33 D HN 0.041 nan 8.370 nan 0.000 0.460 34 V N 1.473 121.445 119.914 0.098 0.000 2.343 34 V HA -0.201 3.890 4.120 -0.048 0.000 0.247 34 V C 2.001 178.190 176.094 0.159 0.000 1.051 34 V CA 1.546 63.931 62.300 0.142 0.000 1.036 34 V CB -0.377 31.565 31.823 0.198 0.000 0.654 34 V HN 0.135 nan 8.190 nan 0.000 0.451 35 D N 0.212 120.694 120.400 0.136 0.000 2.221 35 D HA -0.147 4.464 4.640 -0.048 0.000 0.204 35 D C 1.909 178.271 176.300 0.104 0.000 0.982 35 D CA 1.096 55.173 54.000 0.129 0.000 0.857 35 D CB -0.070 40.791 40.800 0.101 0.000 0.934 35 D HN 0.484 nan 8.370 nan 0.000 0.475 36 K N -0.387 120.062 120.400 0.083 0.000 2.458 36 K HA 0.177 4.468 4.320 -0.048 0.000 0.194 36 K C 1.083 177.722 176.600 0.066 0.000 1.024 36 K CA 0.340 56.666 56.287 0.065 0.000 1.108 36 K CB 0.850 33.380 32.500 0.049 0.000 0.846 36 K HN 0.068 nan 8.250 nan 0.000 0.518 37 G N 1.907 110.756 108.800 0.082 0.000 2.143 37 G HA2 -0.265 3.666 3.960 -0.048 0.000 0.249 37 G HA3 -0.265 3.666 3.960 -0.048 0.000 0.249 37 G C -0.560 174.369 174.900 0.049 0.000 0.981 37 G CA -0.238 44.901 45.100 0.066 0.000 0.665 37 G HN 0.448 nan 8.290 nan 0.000 0.528 38 N N 0.040 118.775 118.700 0.059 0.000 2.485 38 N HA 0.618 5.329 4.740 -0.048 0.000 0.243 38 N C -0.878 174.676 175.510 0.074 0.000 0.987 38 N CA -0.516 52.568 53.050 0.056 0.000 0.940 38 N CB 1.700 40.216 38.487 0.049 0.000 1.122 38 N HN 0.254 nan 8.380 nan 0.000 0.509 39 L N 3.180 124.454 121.223 0.085 0.000 2.464 39 L HA 0.614 4.925 4.340 -0.048 0.000 0.266 39 L C -0.965 176.036 176.870 0.220 0.000 0.965 39 L CA -0.983 53.940 54.840 0.139 0.000 0.833 39 L CB 1.746 43.876 42.059 0.119 0.000 1.296 39 L HN 0.276 nan 8.230 nan 0.000 0.405 40 V N 1.479 121.510 119.914 0.195 0.000 3.046 40 V HA 0.653 4.744 4.120 -0.048 0.000 0.316 40 V C -0.193 175.852 176.094 -0.081 0.000 1.104 40 V CA -0.797 61.570 62.300 0.113 0.000 1.006 40 V CB 1.911 33.749 31.823 0.026 0.000 1.058 40 V HN 0.847 nan 8.190 nan 0.000 0.440 41 N N 2.087 120.498 118.700 -0.482 0.000 3.254 41 N HA 0.127 4.838 4.740 -0.048 0.000 0.308 41 N C -0.304 175.021 175.510 -0.308 0.000 1.281 41 N CA 0.068 52.650 53.050 -0.780 0.000 1.212 41 N CB -0.409 37.456 38.487 -1.036 0.000 1.478 41 N HN 0.743 nan 8.380 nan 0.000 0.548 42 E N 0.740 120.850 120.200 -0.151 0.000 2.134 42 E HA 0.199 4.520 4.350 -0.048 0.000 0.278 42 E C -1.712 174.872 176.600 -0.027 0.000 0.959 42 E CA -2.042 54.318 56.400 -0.067 0.000 0.783 42 E CB 1.605 31.291 29.700 -0.023 0.000 1.095 42 E HN 0.272 nan 8.360 nan 0.000 0.399 43 P HA -0.202 nan 4.420 nan 0.000 0.217 43 P C 1.350 178.678 177.300 0.047 0.000 1.148 43 P CA 1.412 64.515 63.100 0.005 0.000 0.828 43 P CB 0.251 31.959 31.700 0.013 0.000 0.783 44 S N -1.545 114.194 115.700 0.065 0.000 2.419 44 S HA -0.158 4.283 4.470 -0.048 0.000 0.233 44 S C 1.839 176.509 174.600 0.117 0.000 1.016 44 S CA 1.115 59.380 58.200 0.107 0.000 0.974 44 S CB -1.150 62.096 63.200 0.077 0.000 0.786 44 S HN 0.061 nan 8.310 nan 0.000 0.492 45 I N 2.398 123.025 120.570 0.095 0.000 3.172 45 I HA 0.028 4.170 4.170 -0.048 0.000 0.278 45 I C 2.411 178.639 176.117 0.185 0.000 1.174 45 I CA 1.334 62.718 61.300 0.139 0.000 1.445 45 I CB -0.544 37.520 38.000 0.106 0.000 1.175 45 I HN 0.466 nan 8.210 nan 0.000 0.447 46 T N -1.867 112.762 114.554 0.125 0.000 2.777 46 T HA -0.177 4.145 4.350 -0.048 0.000 0.266 46 T C 2.046 176.798 174.700 0.087 0.000 1.040 46 T CA 1.632 63.813 62.100 0.134 0.000 1.141 46 T CB -1.528 67.400 68.868 0.100 0.000 0.868 46 T HN 0.376 nan 8.240 nan 0.000 0.444 47 c N 0.381 118.971 118.600 -0.017 0.000 2.432 47 c HA 0.122 4.664 4.570 -0.048 0.000 0.280 47 c C 2.348 176.252 174.090 -0.310 0.000 1.353 47 c CA 0.047 56.240 56.329 -0.226 0.000 1.766 47 c CB -1.748 40.466 42.510 -0.493 0.000 1.924 47 c HN 0.656 nan 8.230 nan 0.000 0.509 48 Y N 1.665 121.853 120.300 -0.187 0.000 2.145 48 Y HA -0.212 4.309 4.550 -0.048 0.000 0.286 48 Y C 2.417 178.323 175.900 0.011 0.000 1.145 48 Y CA 1.752 59.835 58.100 -0.029 0.000 1.148 48 Y CB -0.492 38.000 38.460 0.054 0.000 0.981 48 Y HN 0.233 nan 8.280 nan 0.000 0.507 49 M N -1.440 118.179 119.600 0.031 0.000 2.117 49 M HA -0.235 4.217 4.480 -0.048 0.000 0.262 49 M C 2.112 178.375 176.300 -0.062 0.000 1.065 49 M CA 2.120 57.409 55.300 -0.019 0.000 1.114 49 M CB -0.782 31.957 32.600 0.232 0.000 1.361 49 M HN 0.451 nan 8.290 nan 0.000 0.408 50 Y N 0.304 120.565 120.300 -0.065 0.000 2.128 50 Y HA -0.322 4.241 4.550 0.021 0.000 0.284 50 Y C 2.699 178.542 175.900 -0.094 0.000 1.154 50 Y CA 1.808 59.875 58.100 -0.055 0.000 1.149 50 Y CB -0.704 37.727 38.460 -0.047 0.000 0.976 50 Y HN 0.353 nan 8.280 nan 0.000 0.505 51 c N 0.391 118.880 118.600 -0.185 0.000 2.413 51 c HA -0.204 4.337 4.570 -0.048 0.000 0.276 51 c C 2.731 176.656 174.090 -0.274 0.000 1.236 51 c CA 1.578 57.801 56.329 -0.176 0.000 1.735 51 c CB -1.529 40.980 42.510 -0.003 0.000 2.031 51 c HN 0.697 nan 8.230 nan 0.000 0.474 52 L N -0.044 120.962 121.223 -0.362 0.000 2.109 52 L HA -0.071 4.241 4.340 -0.048 0.000 0.207 52 L C 2.606 179.388 176.870 -0.147 0.000 1.086 52 L CA 1.240 55.921 54.840 -0.265 0.000 0.760 52 L CB -0.549 41.261 42.059 -0.414 0.000 0.910 52 L HN 0.427 nan 8.230 nan 0.000 0.437 53 L N -0.439 120.637 121.223 -0.245 0.000 2.046 53 L HA -0.231 4.080 4.340 -0.048 0.000 0.208 53 L C 2.755 179.503 176.870 -0.203 0.000 1.077 53 L CA 1.195 55.917 54.840 -0.197 0.000 0.747 53 L CB -0.537 41.401 42.059 -0.201 0.000 0.896 53 L HN 0.313 nan 8.230 nan 0.000 0.432 54 E N 0.675 120.639 120.200 -0.392 0.000 2.110 54 E HA -0.229 4.092 4.350 -0.048 0.000 0.193 54 E C 2.137 178.608 176.600 -0.216 0.000 0.988 54 E CA 1.419 57.605 56.400 -0.356 0.000 0.804 54 E CB 0.056 29.438 29.700 -0.531 0.000 0.745 54 E HN 0.426 nan 8.360 nan 0.000 0.458 55 A N -0.206 122.486 122.820 -0.213 0.000 2.024 55 A HA -0.134 4.158 4.320 -0.048 0.000 0.220 55 A C 1.568 178.849 177.584 -0.505 0.000 1.164 55 A CA 1.062 52.909 52.037 -0.317 0.000 0.643 55 A CB -0.580 18.230 19.000 -0.317 0.000 0.806 55 A HN 0.256 nan 8.150 nan 0.000 0.451 56 F N -0.425 119.448 119.950 -0.129 0.000 2.647 56 F HA 0.253 4.751 4.527 -0.049 0.000 0.300 56 F C 1.094 176.845 175.800 -0.083 0.000 1.106 56 F CA 0.461 58.404 58.000 -0.096 0.000 1.313 56 F CB 0.093 39.033 39.000 -0.099 0.000 1.007 56 F HN 0.091 nan 8.300 nan 0.000 0.536 57 S N 0.214 115.907 115.700 -0.012 0.000 3.635 57 S HA -0.215 4.226 4.470 -0.048 0.000 0.328 57 S C 1.159 175.761 174.600 0.002 0.000 1.135 57 S CA 0.463 58.652 58.200 -0.018 0.000 0.942 57 S CB -1.848 61.345 63.200 -0.011 0.000 0.930 57 S HN 0.436 nan 8.310 nan 0.000 0.512 58 L N -0.092 121.128 121.223 -0.005 0.000 2.446 58 L HA 0.204 4.516 4.340 -0.048 0.000 0.219 58 L C 0.902 177.770 176.870 -0.003 0.000 1.116 58 L CA 0.794 55.633 54.840 -0.003 0.000 0.844 58 L CB 0.348 42.394 42.059 -0.021 0.000 0.970 58 L HN 0.500 nan 8.230 nan 0.000 0.457 59 V N -4.745 115.151 119.914 -0.030 0.000 3.130 59 V HA 0.596 4.688 4.120 -0.048 0.000 0.310 59 V C -1.159 174.946 176.094 0.018 0.000 1.158 59 V CA -1.095 61.212 62.300 0.012 0.000 1.029 59 V CB 1.952 33.794 31.823 0.033 0.000 1.057 59 V HN 0.070 nan 8.190 nan 0.000 0.436 60 D N 0.581 121.031 120.400 0.083 0.000 2.560 60 D HA 0.274 4.885 4.640 -0.048 0.000 0.277 60 D C 0.773 177.176 176.300 0.172 0.000 1.194 60 D CA 0.297 54.349 54.000 0.088 0.000 1.092 60 D CB 0.208 41.046 40.800 0.063 0.000 1.169 60 D HN 0.678 nan 8.370 nan 0.000 0.607 61 D N -1.246 119.231 120.400 0.129 0.000 2.350 61 D HA -0.158 4.453 4.640 -0.048 0.000 0.216 61 D C 0.304 176.659 176.300 0.093 0.000 0.968 61 D CA 0.794 54.877 54.000 0.137 0.000 0.894 61 D CB -0.191 40.654 40.800 0.075 0.000 0.909 61 D HN 0.608 nan 8.370 nan 0.000 0.520 62 E N -0.504 119.748 120.200 0.086 0.000 2.734 62 E HA 0.422 4.743 4.350 -0.048 0.000 0.211 62 E C 0.101 176.738 176.600 0.062 0.000 0.991 62 E CA 0.046 56.467 56.400 0.035 0.000 1.065 62 E CB 0.771 30.484 29.700 0.021 0.000 1.047 62 E HN 0.287 nan 8.360 nan 0.000 0.470 63 A N 1.668 124.593 122.820 0.174 0.000 2.832 63 A HA -0.196 4.095 4.320 -0.048 0.000 0.280 63 A C -0.234 177.434 177.584 0.141 0.000 1.464 63 A CA 0.446 52.630 52.037 0.244 0.000 0.804 63 A CB -2.012 17.090 19.000 0.170 0.000 1.020 63 A HN 0.356 nan 8.150 nan 0.000 0.563 64 N N -0.143 118.621 118.700 0.107 0.000 2.497 64 N HA 0.374 5.085 4.740 -0.048 0.000 0.271 64 N C 0.024 175.580 175.510 0.077 0.000 1.142 64 N CA 0.066 53.161 53.050 0.075 0.000 0.965 64 N CB 1.377 39.897 38.487 0.055 0.000 1.077 64 N HN 0.228 nan 8.380 nan 0.000 0.462 65 V N 1.714 121.671 119.914 0.071 0.000 2.546 65 V HA 0.009 4.100 4.120 -0.048 0.000 0.284 65 V C 0.597 176.720 176.094 0.050 0.000 1.050 65 V CA -0.528 61.812 62.300 0.068 0.000 0.981 65 V CB 1.336 33.209 31.823 0.084 0.000 0.990 65 V HN 0.538 nan 8.190 nan 0.000 0.474 66 D N 3.648 124.073 120.400 0.041 0.000 2.422 66 D HA 0.062 4.673 4.640 -0.048 0.000 0.227 66 D C 1.047 177.366 176.300 0.032 0.000 1.190 66 D CA 0.103 54.121 54.000 0.031 0.000 0.905 66 D CB 0.938 41.753 40.800 0.025 0.000 1.034 66 D HN 0.751 nan 8.370 nan 0.000 0.507 67 E N 2.547 122.767 120.200 0.033 0.000 2.110 67 E HA -0.193 4.129 4.350 -0.048 0.000 0.193 67 E C 0.566 177.180 176.600 0.024 0.000 0.988 67 E CA 1.015 57.435 56.400 0.033 0.000 0.804 67 E CB 0.416 30.134 29.700 0.030 0.000 0.745 67 E HN 0.441 nan 8.360 nan 0.000 0.458 68 D N 0.427 120.838 120.400 0.018 0.000 2.097 68 D HA -0.137 4.474 4.640 -0.048 0.000 0.197 68 D C 2.064 178.371 176.300 0.011 0.000 0.984 68 D CA 0.900 54.906 54.000 0.011 0.000 0.826 68 D CB -0.214 40.591 40.800 0.009 0.000 0.973 68 D HN 0.309 nan 8.370 nan 0.000 0.460 69 I N 0.559 121.139 120.570 0.016 0.000 2.226 69 I HA -0.263 3.878 4.170 -0.048 0.000 0.245 69 I C 2.549 178.677 176.117 0.018 0.000 1.100 69 I CA 0.797 62.108 61.300 0.018 0.000 1.374 69 I CB -0.196 37.819 38.000 0.024 0.000 1.057 69 I HN -0.008 nan 8.210 nan 0.000 0.413 70 M N 0.804 120.417 119.600 0.022 0.000 2.067 70 M HA -0.224 4.227 4.480 -0.048 0.000 0.260 70 M C 2.299 178.613 176.300 0.025 0.000 1.069 70 M CA 1.951 57.267 55.300 0.026 0.000 1.117 70 M CB -0.075 32.551 32.600 0.044 0.000 1.334 70 M HN 0.127 nan 8.290 nan 0.000 0.407 71 L N -0.501 120.732 121.223 0.016 0.000 2.079 71 L HA -0.150 4.161 4.340 -0.048 0.000 0.210 71 L C 2.550 179.403 176.870 -0.028 0.000 1.081 71 L CA 1.269 56.105 54.840 -0.007 0.000 0.752 71 L CB -1.445 40.608 42.059 -0.009 0.000 0.896 71 L HN 0.541 nan 8.230 nan 0.000 0.433 72 G N -0.165 108.626 108.800 -0.015 0.000 2.448 72 G HA2 -0.225 3.707 3.960 -0.048 0.000 0.219 72 G HA3 -0.225 3.707 3.960 -0.048 0.000 0.219 72 G C 1.523 176.411 174.900 -0.021 0.000 1.127 72 G CA 0.333 45.421 45.100 -0.020 0.000 0.766 72 G HN 0.145 nan 8.290 nan 0.000 0.552 73 L N 0.042 121.265 121.223 -0.000 0.000 2.093 73 L HA 0.204 4.516 4.340 -0.048 0.000 0.208 73 L C 1.610 178.465 176.870 -0.026 0.000 1.085 73 L CA 0.751 55.610 54.840 0.032 0.000 0.755 73 L CB -0.375 41.747 42.059 0.106 0.000 0.904 73 L HN 0.131 nan 8.230 nan 0.000 0.435 74 L N -0.375 120.771 121.223 -0.129 0.000 2.421 74 L HA 0.265 4.577 4.340 -0.048 0.000 0.263 74 L C -1.922 174.681 176.870 -0.444 0.000 1.122 74 L CA -2.094 52.492 54.840 -0.423 0.000 0.804 74 L CB 0.004 41.857 42.059 -0.343 0.000 1.150 74 L HN -0.129 nan 8.230 nan 0.000 0.457 75 P HA 0.026 nan 4.420 nan 0.000 0.269 75 P C -0.247 176.879 177.300 -0.290 0.000 1.209 75 P CA -0.190 62.655 63.100 -0.425 0.000 0.776 75 P CB 0.527 31.921 31.700 -0.511 0.000 0.876 76 D N 1.361 121.653 120.400 -0.179 0.000 2.149 76 D HA -0.229 4.382 4.640 -0.048 0.000 0.194 76 D C 1.752 177.974 176.300 -0.130 0.000 1.001 76 D CA 1.624 55.547 54.000 -0.127 0.000 0.849 76 D CB -0.328 40.420 40.800 -0.086 0.000 0.939 76 D HN 0.633 nan 8.370 nan 0.000 0.449 77 Q N -0.276 119.437 119.800 -0.144 0.000 2.436 77 Q HA -0.020 4.291 4.340 -0.048 0.000 0.209 77 Q C 1.862 177.780 176.000 -0.136 0.000 0.965 77 Q CA 0.635 56.367 55.803 -0.119 0.000 0.910 77 Q CB -0.118 28.560 28.738 -0.100 0.000 0.980 77 Q HN 0.311 nan 8.270 nan 0.000 0.491 78 L N 0.084 121.186 121.223 -0.201 0.000 2.585 78 L HA 0.084 4.395 4.340 -0.048 0.000 0.226 78 L C 2.028 178.817 176.870 -0.135 0.000 1.113 78 L CA 0.144 54.867 54.840 -0.194 0.000 0.876 78 L CB 0.226 42.083 42.059 -0.337 0.000 1.072 78 L HN 0.286 nan 8.230 nan 0.000 0.468 79 Q N -0.155 119.571 119.800 -0.123 0.000 2.172 79 Q HA -0.254 4.057 4.340 -0.048 0.000 0.200 79 Q C 1.699 177.669 176.000 -0.050 0.000 0.964 79 Q CA 1.436 57.188 55.803 -0.085 0.000 0.855 79 Q CB 0.111 28.801 28.738 -0.080 0.000 0.918 79 Q HN 0.514 nan 8.270 nan 0.000 0.444 80 E N 1.476 121.648 120.200 -0.046 0.000 2.038 80 E HA -0.264 4.057 4.350 -0.048 0.000 0.195 80 E C 2.098 178.686 176.600 -0.019 0.000 1.000 80 E CA 1.222 57.604 56.400 -0.028 0.000 0.803 80 E CB -0.015 29.669 29.700 -0.027 0.000 0.750 80 E HN 0.146 nan 8.360 nan 0.000 0.448 81 R N -0.071 120.417 120.500 -0.021 0.000 2.092 81 R HA -0.072 4.240 4.340 -0.048 0.000 0.231 81 R C 2.276 178.579 176.300 0.005 0.000 1.119 81 R CA 1.227 57.323 56.100 -0.007 0.000 0.970 81 R CB -0.307 29.989 30.300 -0.006 0.000 0.864 81 R HN 0.242 nan 8.270 nan 0.000 0.440 82 A N 0.687 123.506 122.820 -0.001 0.000 1.902 82 A HA -0.250 4.041 4.320 -0.048 0.000 0.217 82 A C 2.083 179.682 177.584 0.024 0.000 1.181 82 A CA 1.584 53.634 52.037 0.022 0.000 0.623 82 A CB -0.635 18.370 19.000 0.007 0.000 0.818 82 A HN 0.566 nan 8.150 nan 0.000 0.443 83 Q N -0.441 119.363 119.800 0.008 0.000 2.124 83 Q HA -0.178 4.133 4.340 -0.048 0.000 0.202 83 Q C 2.313 178.320 176.000 0.013 0.000 0.977 83 Q CA 1.874 57.683 55.803 0.009 0.000 0.850 83 Q CB -0.205 28.532 28.738 -0.001 0.000 0.901 83 Q HN 0.667 nan 8.270 nan 0.000 0.429 84 S N -0.902 114.804 115.700 0.010 0.000 2.368 84 S HA -0.114 4.327 4.470 -0.048 0.000 0.225 84 S C 1.908 176.518 174.600 0.015 0.000 1.030 84 S CA 1.291 59.498 58.200 0.010 0.000 0.999 84 S CB -0.249 62.955 63.200 0.007 0.000 0.844 84 S HN 0.338 nan 8.310 nan 0.000 0.459 85 V N 2.361 122.290 119.914 0.024 0.000 2.343 85 V HA -0.186 3.905 4.120 -0.048 0.000 0.247 85 V C 2.499 178.612 176.094 0.032 0.000 1.051 85 V CA 2.195 64.514 62.300 0.031 0.000 1.036 85 V CB -0.664 31.191 31.823 0.053 0.000 0.654 85 V HN 0.563 nan 8.190 nan 0.000 0.451 86 M N 0.116 119.739 119.600 0.039 0.000 2.296 86 M HA -0.025 4.426 4.480 -0.048 0.000 0.265 86 M C 2.292 178.606 176.300 0.024 0.000 1.064 86 M CA 1.718 57.042 55.300 0.039 0.000 1.109 86 M CB -0.841 31.787 32.600 0.046 0.000 1.396 86 M HN 0.478 nan 8.290 nan 0.000 0.430 87 G N 0.990 109.801 108.800 0.017 0.000 2.442 87 G HA2 -0.246 3.685 3.960 -0.048 0.000 0.219 87 G HA3 -0.246 3.685 3.960 -0.048 0.000 0.219 87 G C 1.635 176.539 174.900 0.007 0.000 1.141 87 G CA 1.067 46.174 45.100 0.011 0.000 0.763 87 G HN 0.449 nan 8.290 nan 0.000 0.554 88 K N -0.600 119.803 120.400 0.005 0.000 2.137 88 K HA 0.021 4.313 4.320 -0.048 0.000 0.202 88 K C 1.987 178.583 176.600 -0.008 0.000 1.052 88 K CA 1.158 57.444 56.287 -0.002 0.000 0.961 88 K CB -0.138 32.359 32.500 -0.005 0.000 0.741 88 K HN 0.308 nan 8.250 nan 0.000 0.452 89 c N 0.828 119.425 118.600 -0.006 0.000 2.780 89 c HA 0.387 4.929 4.570 -0.048 0.000 0.267 89 c C 0.569 174.654 174.090 -0.008 0.000 1.266 89 c CA -0.672 55.645 56.329 -0.020 0.000 1.709 89 c CB -0.488 42.004 42.510 -0.031 0.000 1.975 89 c HN 0.300 nan 8.230 nan 0.000 0.582 90 L N 2.048 123.276 121.223 0.008 0.000 2.330 90 L HA 0.479 4.790 4.340 -0.048 0.000 0.271 90 L C -2.011 174.866 176.870 0.011 0.000 1.013 90 L CA -1.485 53.365 54.840 0.016 0.000 0.816 90 L CB 0.912 42.989 42.059 0.030 0.000 1.287 90 L HN -0.046 nan 8.230 nan 0.000 0.435 91 P HA 0.131 nan 4.420 nan 0.000 0.274 91 P C -0.517 176.791 177.300 0.014 0.000 1.246 91 P CA -0.394 62.717 63.100 0.018 0.000 0.795 91 P CB 0.439 32.149 31.700 0.016 0.000 1.006 92 T N -1.582 112.985 114.554 0.022 0.000 2.860 92 T HA 0.468 4.789 4.350 -0.048 0.000 0.299 92 T C 0.226 174.933 174.700 0.011 0.000 1.045 92 T CA -0.470 61.641 62.100 0.018 0.000 1.071 92 T CB -0.012 68.879 68.868 0.038 0.000 0.985 92 T HN 0.628 nan 8.240 nan 0.000 0.537 93 S N -0.462 115.242 115.700 0.006 0.000 2.537 93 S HA 0.877 5.318 4.470 -0.048 0.000 0.270 93 S C -0.285 174.321 174.600 0.009 0.000 1.142 93 S CA -0.379 57.824 58.200 0.005 0.000 0.870 93 S CB 1.599 64.799 63.200 0.001 0.000 1.112 93 S HN 1.924 nan 8.310 nan 0.000 0.466 94 G N 0.618 109.423 108.800 0.008 0.000 2.341 94 G HA2 0.393 4.324 3.960 -0.048 0.000 0.293 94 G HA3 0.393 4.324 3.960 -0.048 0.000 0.293 94 G C 0.204 175.103 174.900 -0.002 0.000 1.298 94 G CA 0.054 45.162 45.100 0.013 0.000 0.868 94 G HN 1.658 nan 8.290 nan 0.000 0.540 95 S N -1.123 114.573 115.700 -0.007 0.000 2.501 95 S HA 0.394 4.835 4.470 -0.048 0.000 0.220 95 S C 0.522 175.102 174.600 -0.033 0.000 0.997 95 S CA 1.597 59.785 58.200 -0.019 0.000 0.919 95 S CB -0.256 62.931 63.200 -0.022 0.000 0.778 95 S HN 1.366 nan 8.310 nan 0.000 0.523 96 D N -1.217 119.156 120.400 -0.045 0.000 2.738 96 D HA 0.300 4.911 4.640 -0.048 0.000 0.308 96 D C -0.134 176.097 176.300 -0.114 0.000 1.311 96 D CA -0.854 53.099 54.000 -0.079 0.000 0.799 96 D CB -0.238 40.514 40.800 -0.081 0.000 1.332 96 D HN -0.219 nan 8.370 nan 0.000 0.441 97 N N -0.433 118.137 118.700 -0.218 0.000 2.104 97 N HA -0.115 4.596 4.740 -0.048 0.000 0.190 97 N C 1.423 176.781 175.510 -0.253 0.000 1.024 97 N CA 1.461 54.288 53.050 -0.372 0.000 0.853 97 N CB -0.607 37.320 38.487 -0.933 0.000 1.008 97 N HN 0.535 nan 8.380 nan 0.000 0.424 98 c N 0.227 118.713 118.600 -0.192 0.000 2.466 98 c HA 0.017 4.558 4.570 -0.048 0.000 0.278 98 c C 2.516 176.622 174.090 0.027 0.000 1.288 98 c CA 0.141 56.440 56.329 -0.050 0.000 1.722 98 c CB -1.412 41.064 42.510 -0.057 0.000 2.017 98 c HN 0.509 nan 8.230 nan 0.000 0.488 99 N N 0.893 119.593 118.700 0.001 0.000 2.244 99 N HA -0.098 4.613 4.740 -0.048 0.000 0.183 99 N C 1.652 177.220 175.510 0.097 0.000 1.016 99 N CA 1.189 54.271 53.050 0.054 0.000 0.866 99 N CB -0.189 38.302 38.487 0.006 0.000 0.980 99 N HN 0.465 nan 8.380 nan 0.000 0.430 100 K N -0.132 120.294 120.400 0.043 0.000 2.057 100 K HA -0.068 4.224 4.320 -0.048 0.000 0.207 100 K C 1.534 178.168 176.600 0.057 0.000 1.049 100 K CA 0.988 57.300 56.287 0.043 0.000 0.931 100 K CB -0.036 32.481 32.500 0.028 0.000 0.714 100 K HN 0.224 nan 8.250 nan 0.000 0.440 101 I N 0.251 120.883 120.570 0.102 0.000 2.439 101 I HA -0.232 3.910 4.170 -0.048 0.000 0.251 101 I C 2.228 178.365 176.117 0.033 0.000 1.139 101 I CA 1.183 62.553 61.300 0.117 0.000 1.438 101 I CB -1.133 37.010 38.000 0.238 0.000 1.085 101 I HN 0.157 nan 8.210 nan 0.000 0.427 102 Y N 2.628 122.906 120.300 -0.035 0.000 2.081 102 Y HA -0.302 4.218 4.550 -0.050 0.000 0.280 102 Y C 2.308 178.124 175.900 -0.139 0.000 1.163 102 Y CA 2.244 60.298 58.100 -0.077 0.000 1.135 102 Y CB -0.779 37.655 38.460 -0.044 0.000 0.970 102 Y HN 0.265 nan 8.280 nan 0.000 0.498 103 N N -0.243 118.366 118.700 -0.152 0.000 2.120 103 N HA -0.197 4.515 4.740 -0.048 0.000 0.188 103 N C 1.702 177.024 175.510 -0.313 0.000 1.024 103 N CA 1.068 53.968 53.050 -0.251 0.000 0.852 103 N CB -0.310 38.143 38.487 -0.057 0.000 1.003 103 N HN 0.329 nan 8.380 nan 0.000 0.424 104 L N 1.335 122.396 121.223 -0.270 0.000 2.017 104 L HA -0.060 4.252 4.340 -0.048 0.000 0.208 104 L C 2.175 178.644 176.870 -0.669 0.000 1.073 104 L CA 1.542 56.183 54.840 -0.331 0.000 0.745 104 L CB -0.879 41.064 42.059 -0.194 0.000 0.894 104 L HN 0.101 nan 8.230 nan 0.000 0.432 105 A N -0.538 121.682 122.820 -1.000 0.000 1.908 105 A HA -0.203 4.088 4.320 -0.048 0.000 0.218 105 A C 2.233 179.292 177.584 -0.874 0.000 1.181 105 A CA 1.825 52.926 52.037 -1.560 0.000 0.627 105 A CB -0.557 17.677 19.000 -1.278 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.445 106 K N -0.490 119.505 120.400 -0.675 0.000 2.063 106 K HA -0.158 4.133 4.320 -0.048 0.000 0.208 106 K C 2.147 178.547 176.600 -0.332 0.000 1.048 106 K CA 1.343 57.336 56.287 -0.489 0.000 0.928 106 K CB -1.389 30.762 32.500 -0.581 0.000 0.713 106 K HN 0.603 nan 8.250 nan 0.000 0.442 107 c N 0.867 119.275 118.600 -0.320 0.000 2.446 107 c HA -0.050 4.491 4.570 -0.048 0.000 0.277 107 c C 2.731 176.728 174.090 -0.154 0.000 1.275 107 c CA 0.492 56.703 56.329 -0.197 0.000 1.727 107 c CB -0.700 41.712 42.510 -0.164 0.000 2.010 107 c HN 0.219 nan 8.230 nan 0.000 0.486 108 V N 0.671 120.464 119.914 -0.202 0.000 2.358 108 V HA -0.232 3.859 4.120 -0.048 0.000 0.246 108 V C 2.569 178.652 176.094 -0.018 0.000 1.047 108 V CA 2.166 64.430 62.300 -0.060 0.000 1.035 108 V CB -0.887 30.962 31.823 0.043 0.000 0.658 108 V HN 0.601 nan 8.190 nan 0.000 0.452 109 Q N -0.425 119.320 119.800 -0.092 0.000 2.124 109 Q HA -0.260 4.051 4.340 -0.048 0.000 0.202 109 Q C 2.247 178.236 176.000 -0.018 0.000 0.977 109 Q CA 1.639 57.431 55.803 -0.019 0.000 0.850 109 Q CB -0.127 28.576 28.738 -0.057 0.000 0.901 109 Q HN 0.619 nan 8.270 nan 0.000 0.429 110 E N -0.236 119.930 120.200 -0.058 0.000 2.204 110 E HA -0.072 4.250 4.350 -0.048 0.000 0.194 110 E C 1.639 178.230 176.600 -0.015 0.000 0.989 110 E CA 0.973 57.349 56.400 -0.039 0.000 0.824 110 E CB 0.269 29.933 29.700 -0.061 0.000 0.756 110 E HN 0.116 nan 8.360 nan 0.000 0.477 111 S N -0.843 114.852 115.700 -0.009 0.000 2.483 111 S HA 0.375 4.816 4.470 -0.048 0.000 0.221 111 S C 0.310 174.926 174.600 0.027 0.000 1.030 111 S CA 0.229 58.432 58.200 0.006 0.000 0.925 111 S CB 1.038 64.239 63.200 0.003 0.000 0.795 111 S HN 0.229 nan 8.310 nan 0.000 0.511 112 A N 1.469 124.318 122.820 0.048 0.000 2.437 112 A HA 0.670 4.962 4.320 -0.048 0.000 0.293 112 A C -2.556 175.085 177.584 0.096 0.000 1.038 112 A CA -1.327 50.752 52.037 0.070 0.000 0.708 112 A CB 1.008 20.059 19.000 0.085 0.000 1.251 112 A HN -0.024 nan 8.150 nan 0.000 0.409 113 P HA -0.054 nan 4.420 nan 0.000 0.215 113 P C 0.137 177.528 177.300 0.152 0.000 1.157 113 P CA 1.552 64.714 63.100 0.103 0.000 0.863 113 P CB 0.197 31.946 31.700 0.081 0.000 0.787 114 D N -1.852 118.651 120.400 0.172 0.000 2.340 114 D HA 0.028 4.640 4.640 -0.048 0.000 0.217 114 D C 1.356 177.877 176.300 0.368 0.000 1.081 114 D CA 0.124 54.274 54.000 0.251 0.000 0.842 114 D CB -0.055 40.886 40.800 0.236 0.000 0.934 114 D HN 0.007 nan 8.370 nan 0.000 0.511 115 V N -0.577 119.534 119.914 0.328 0.000 2.490 115 V HA 0.034 4.125 4.120 -0.048 0.000 0.238 115 V C 0.799 177.200 176.094 0.512 0.000 1.056 115 V CA 0.006 62.530 62.300 0.373 0.000 1.075 115 V CB -0.154 31.826 31.823 0.263 0.000 0.746 115 V HN 0.380 nan 8.190 nan 0.000 0.479 116 W N 2.789 124.237 121.300 0.247 0.000 2.253 116 W HA 0.424 5.051 4.660 -0.054 0.000 0.322 116 W C -0.920 175.770 176.519 0.286 0.000 1.342 116 W CA 0.024 57.491 57.345 0.204 0.000 1.218 116 W CB 0.917 30.424 29.460 0.079 0.000 1.205 116 W HN 0.265 nan 8.180 nan 0.000 0.551 117 F N 3.604 123.359 119.950 -0.324 0.000 2.619 117 F HA 0.672 5.174 4.527 -0.042 0.000 0.308 117 F C -1.896 173.672 175.800 -0.386 0.000 1.097 117 F CA -1.272 56.584 58.000 -0.240 0.000 0.953 117 F CB 0.838 39.674 39.000 -0.273 0.000 1.287 117 F HN -0.117 nan 8.300 nan 0.000 0.446 118 V N 4.591 124.375 119.914 -0.216 0.000 2.483 118 V HA 0.448 4.540 4.120 -0.048 0.000 0.297 118 V C 0.049 176.104 176.094 -0.065 0.000 1.027 118 V CA -0.617 61.542 62.300 -0.236 0.000 0.855 118 V CB 1.426 33.262 31.823 0.022 0.000 0.995 118 V HN 0.820 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.492 120.570 -0.130 0.000 2.984 119 I HA 0.000 4.141 4.170 -0.048 0.000 0.288 119 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 119 I CB 0.000 37.782 38.000 -0.363 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494