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 1gyb_1_D DATA FIRST_RESID 5 DATA SEQUENCE FNTLAQNFTQ FYYNQFDTDR SQLGNLYRNE SMLTFETSQL QGAKDIVEKL DATA SEQUENCE VSLPFQKVQH RITTLDAQPA SPYGDVLVMI TGDLLIDEEQ NPQRFSQVFH DATA SEQUENCE LIPDGNSYYV FNDIFRLNYS 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.822 175.800 0.036 0.000 0.967 5 F CA 0.000 58.016 58.000 0.026 0.000 1.383 5 F CB 0.000 nan 39.000 nan 0.000 1.145 6 N N 1.514 120.240 118.700 0.044 0.000 2.614 6 N HA -0.169 4.603 4.740 0.054 0.000 0.276 6 N C 1.140 176.694 175.510 0.073 0.000 1.119 6 N CA 1.497 54.586 53.050 0.064 0.000 0.742 6 N CB -0.633 37.890 38.487 0.060 0.000 0.900 6 N HN 1.261 nan 8.380 nan 0.000 0.549 7 T N 0.677 115.275 114.554 0.074 0.000 2.915 7 T HA -0.064 4.318 4.350 0.054 0.000 0.269 7 T C 1.900 176.666 174.700 0.111 0.000 1.071 7 T CA 1.283 63.430 62.100 0.079 0.000 1.132 7 T CB -0.040 68.866 68.868 0.064 0.000 0.878 7 T HN 0.357 nan 8.240 nan 0.000 0.479 8 L N 1.379 122.685 121.223 0.137 0.000 2.012 8 L HA 0.098 4.470 4.340 0.054 0.000 0.210 8 L C 2.774 179.814 176.870 0.282 0.000 1.073 8 L CA 2.187 57.158 54.840 0.218 0.000 0.748 8 L CB -1.064 41.143 42.059 0.246 0.000 0.891 8 L HN 0.325 nan 8.230 nan 0.000 0.431 9 A N -1.244 121.674 122.820 0.164 0.000 1.930 9 A HA -0.266 4.086 4.320 0.054 0.000 0.217 9 A C 2.221 179.850 177.584 0.076 0.000 1.175 9 A CA 1.653 53.664 52.037 -0.044 0.000 0.627 9 A CB -0.651 18.255 19.000 -0.157 0.000 0.815 9 A HN 0.614 nan 8.150 nan 0.000 0.443 10 Q N 0.445 120.305 119.800 0.101 0.000 2.079 10 Q HA -0.171 4.202 4.340 0.054 0.000 0.200 10 Q C 1.630 177.716 176.000 0.143 0.000 0.974 10 Q CA 2.128 58.001 55.803 0.116 0.000 0.840 10 Q CB -0.309 28.488 28.738 0.098 0.000 0.898 10 Q HN 0.596 nan 8.270 nan 0.000 0.430 11 N N -0.335 118.460 118.700 0.158 0.000 2.188 11 N HA -0.121 4.651 4.740 0.054 0.000 0.184 11 N C 1.399 177.031 175.510 0.203 0.000 1.018 11 N CA 1.179 54.326 53.050 0.162 0.000 0.858 11 N CB -0.484 38.088 38.487 0.142 0.000 0.989 11 N HN 0.334 nan 8.380 nan 0.000 0.426 12 F N 2.038 122.058 119.950 0.115 0.000 2.134 12 F HA -0.149 4.411 4.527 0.055 0.000 0.299 12 F C 2.183 178.025 175.800 0.069 0.000 1.097 12 F CA 1.257 59.345 58.000 0.147 0.000 1.264 12 F CB -0.526 38.541 39.000 0.112 0.000 1.001 12 F HN -0.066 nan 8.300 nan 0.000 0.479 13 T N -0.305 114.291 114.554 0.070 0.000 2.746 13 T HA -0.248 4.134 4.350 0.054 0.000 0.267 13 T C 1.739 176.377 174.700 -0.105 0.000 1.039 13 T CA 1.611 63.643 62.100 -0.113 0.000 1.142 13 T CB -0.330 68.583 68.868 0.075 0.000 0.866 13 T HN 0.250 nan 8.240 nan 0.000 0.444 14 Q N 0.324 120.172 119.800 0.081 0.000 2.119 14 Q HA -0.035 4.337 4.340 0.054 0.000 0.201 14 Q C 1.838 177.905 176.000 0.113 0.000 0.972 14 Q CA 1.249 57.148 55.803 0.160 0.000 0.847 14 Q CB -0.616 28.222 28.738 0.166 0.000 0.903 14 Q HN 0.535 nan 8.270 nan 0.000 0.433 15 F N -0.229 119.652 119.950 -0.115 0.000 2.102 15 F HA -0.207 4.343 4.527 0.038 0.000 0.298 15 F C 1.943 177.606 175.800 -0.228 0.000 1.105 15 F CA 1.677 59.574 58.000 -0.171 0.000 1.239 15 F CB -1.030 37.819 39.000 -0.251 0.000 0.991 15 F HN 0.256 nan 8.300 nan 0.000 0.474 16 Y N -0.312 119.526 120.300 -0.770 0.000 2.081 16 Y HA -0.355 4.223 4.550 0.046 0.000 0.280 16 Y C 2.316 177.928 175.900 -0.480 0.000 1.163 16 Y CA 2.427 60.018 58.100 -0.849 0.000 1.135 16 Y CB -0.875 37.023 38.460 -0.936 0.000 0.970 16 Y HN 0.117 nan 8.280 nan 0.000 0.498 17 Y N 0.374 120.652 120.300 -0.036 0.000 2.242 17 Y HA -0.221 4.355 4.550 0.042 0.000 0.291 17 Y C 2.313 178.135 175.900 -0.129 0.000 1.137 17 Y CA 1.389 59.380 58.100 -0.181 0.000 1.181 17 Y CB -0.990 37.362 38.460 -0.181 0.000 0.989 17 Y HN 0.245 nan 8.280 nan 0.000 0.527 18 N N -0.166 118.568 118.700 0.057 0.000 2.188 18 N HA -0.163 4.610 4.740 0.054 0.000 0.184 18 N C 1.862 177.356 175.510 -0.027 0.000 1.018 18 N CA 1.218 54.299 53.050 0.051 0.000 0.858 18 N CB -0.434 38.103 38.487 0.082 0.000 0.989 18 N HN 0.312 nan 8.380 nan 0.000 0.426 19 Q N 0.094 119.760 119.800 -0.223 0.000 2.123 19 Q HA 0.054 4.426 4.340 0.054 0.000 0.199 19 Q C 1.802 177.694 176.000 -0.181 0.000 0.966 19 Q CA 1.037 56.666 55.803 -0.291 0.000 0.845 19 Q CB -0.570 27.775 28.738 -0.655 0.000 0.907 19 Q HN 0.408 nan 8.270 nan 0.000 0.439 20 F N 0.532 120.284 119.950 -0.331 0.000 2.126 20 F HA -0.219 4.338 4.527 0.050 0.000 0.299 20 F C 1.280 177.076 175.800 -0.008 0.000 1.096 20 F CA 1.754 59.644 58.000 -0.182 0.000 1.255 20 F CB 0.100 39.023 39.000 -0.129 0.000 0.997 20 F HN 0.158 nan 8.300 nan 0.000 0.479 21 D N -0.823 119.776 120.400 0.332 0.000 2.224 21 D HA -0.090 4.582 4.640 0.054 0.000 0.205 21 D C 2.189 178.563 176.300 0.122 0.000 0.965 21 D CA 1.431 55.585 54.000 0.257 0.000 0.852 21 D CB -0.466 40.459 40.800 0.207 0.000 0.947 21 D HN 0.281 nan 8.370 nan 0.000 0.494 22 T N -0.214 114.376 114.554 0.059 0.000 2.706 22 T HA -0.070 4.312 4.350 0.054 0.000 0.255 22 T C 0.585 175.282 174.700 -0.004 0.000 1.048 22 T CA 0.841 62.955 62.100 0.023 0.000 1.153 22 T CB 0.205 69.075 68.868 0.004 0.000 0.865 22 T HN -0.010 nan 8.240 nan 0.000 0.414 23 D N 0.101 120.468 120.400 -0.056 0.000 2.318 23 D HA 0.127 4.799 4.640 0.054 0.000 0.233 23 D C 0.767 176.956 176.300 -0.185 0.000 1.348 23 D CA -0.371 53.574 54.000 -0.092 0.000 0.983 23 D CB 0.776 41.535 40.800 -0.069 0.000 1.416 23 D HN 0.232 nan 8.370 nan 0.000 0.558 24 R N 1.130 121.460 120.500 -0.283 0.000 2.237 24 R HA -0.079 4.293 4.340 0.054 0.000 0.219 24 R C 1.339 177.442 176.300 -0.329 0.000 1.080 24 R CA 1.319 57.131 56.100 -0.480 0.000 0.995 24 R CB -0.365 29.392 30.300 -0.905 0.000 0.875 24 R HN 0.223 nan 8.270 nan 0.000 0.462 25 S N 0.398 115.964 115.700 -0.224 0.000 2.507 25 S HA -0.043 4.459 4.470 0.054 0.000 0.235 25 S C 1.186 175.712 174.600 -0.124 0.000 0.988 25 S CA 0.364 58.467 58.200 -0.162 0.000 0.944 25 S CB 0.149 63.275 63.200 -0.123 0.000 0.762 25 S HN 0.328 nan 8.310 nan 0.000 0.526 26 Q N 0.356 120.076 119.800 -0.134 0.000 2.188 26 Q HA 0.406 4.779 4.340 0.054 0.000 0.212 26 Q C 1.109 177.047 176.000 -0.104 0.000 0.846 26 Q CA -0.007 55.739 55.803 -0.094 0.000 0.989 26 Q CB 0.018 28.710 28.738 -0.076 0.000 1.114 26 Q HN 0.550 nan 8.270 nan 0.000 0.488 27 L N -0.537 120.608 121.223 -0.129 0.000 2.599 27 L HA 0.067 4.440 4.340 0.054 0.000 0.230 27 L C 1.952 178.886 176.870 0.107 0.000 1.141 27 L CA 0.388 55.167 54.840 -0.103 0.000 0.877 27 L CB -0.237 41.732 42.059 -0.150 0.000 1.009 27 L HN 0.260 nan 8.230 nan 0.000 0.447 28 G N 0.377 109.231 108.800 0.089 0.000 2.469 28 G HA2 -0.322 3.670 3.960 0.054 0.000 0.219 28 G HA3 -0.322 3.670 3.960 0.054 0.000 0.219 28 G C 1.276 176.278 174.900 0.171 0.000 1.150 28 G CA 0.956 46.145 45.100 0.148 0.000 0.763 28 G HN 0.478 nan 8.290 nan 0.000 0.561 29 N N -0.094 118.674 118.700 0.114 0.000 2.430 29 N HA -0.003 4.769 4.740 0.054 0.000 0.186 29 N C 1.744 177.347 175.510 0.155 0.000 1.032 29 N CA 0.181 53.301 53.050 0.118 0.000 0.893 29 N CB -0.108 38.447 38.487 0.113 0.000 0.957 29 N HN 0.303 nan 8.380 nan 0.000 0.442 30 L N -0.380 120.933 121.223 0.149 0.000 2.592 30 L HA 0.115 4.488 4.340 0.054 0.000 0.227 30 L C -0.190 176.662 176.870 -0.029 0.000 1.127 30 L CA 0.210 55.121 54.840 0.118 0.000 0.884 30 L CB -0.093 41.981 42.059 0.026 0.000 1.065 30 L HN 0.096 nan 8.230 nan 0.000 0.457 31 Y N -0.763 119.654 120.300 0.195 0.000 2.630 31 Y HA 0.610 5.194 4.550 0.057 0.000 0.337 31 Y C 0.435 176.359 175.900 0.040 0.000 1.051 31 Y CA -1.016 57.185 58.100 0.168 0.000 1.121 31 Y CB 1.198 39.739 38.460 0.135 0.000 1.299 31 Y HN -0.198 nan 8.280 nan 0.000 0.498 32 R N -0.196 120.416 120.500 0.187 0.000 2.922 32 R HA 0.320 4.692 4.340 0.054 0.000 0.256 32 R C 0.344 176.675 176.300 0.051 0.000 1.138 32 R CA -0.893 55.202 56.100 -0.008 0.000 0.995 32 R CB 0.532 30.665 30.300 -0.279 0.000 1.226 32 R HN 0.661 nan 8.270 nan 0.000 0.481 33 N N 1.312 120.022 118.700 0.016 0.000 2.149 33 N HA -0.137 4.635 4.740 0.054 0.000 0.188 33 N C 0.754 176.292 175.510 0.046 0.000 1.019 33 N CA 1.283 54.349 53.050 0.027 0.000 0.857 33 N CB 0.255 38.753 38.487 0.018 0.000 0.997 33 N HN 0.419 nan 8.380 nan 0.000 0.426 34 E N 0.580 120.837 120.200 0.094 0.000 2.489 34 E HA 0.122 4.504 4.350 0.054 0.000 0.193 34 E C 0.065 176.623 176.600 -0.071 0.000 1.057 34 E CA -0.044 56.420 56.400 0.107 0.000 0.866 34 E CB 0.069 29.957 29.700 0.313 0.000 0.916 34 E HN 0.103 nan 8.360 nan 0.000 0.500 35 S N 1.220 116.914 115.700 -0.011 0.000 2.560 35 S HA 0.185 4.687 4.470 0.054 0.000 0.284 35 S C 0.403 174.933 174.600 -0.118 0.000 1.327 35 S CA 0.315 58.471 58.200 -0.074 0.000 1.055 35 S CB 0.507 63.883 63.200 0.292 0.000 0.868 35 S HN 0.108 nan 8.310 nan 0.000 0.506 36 M N 2.805 122.309 119.600 -0.160 0.000 2.393 36 M HA 0.520 5.032 4.480 0.054 0.000 0.316 36 M C -1.189 175.132 176.300 0.035 0.000 1.087 36 M CA -0.685 54.569 55.300 -0.078 0.000 0.937 36 M CB 1.809 34.338 32.600 -0.118 0.000 1.668 36 M HN 0.474 nan 8.290 nan 0.000 0.438 37 L N 2.254 123.500 121.223 0.039 0.000 2.381 37 L HA 0.657 5.029 4.340 0.054 0.000 0.274 37 L C -1.085 175.864 176.870 0.132 0.000 0.988 37 L CA 0.260 55.168 54.840 0.113 0.000 0.824 37 L CB 2.196 44.298 42.059 0.073 0.000 1.263 37 L HN 0.644 nan 8.230 nan 0.000 0.410 38 T N 5.954 120.609 114.554 0.168 0.000 2.842 38 T HA 0.395 4.777 4.350 0.054 0.000 0.308 38 T C -1.038 173.810 174.700 0.247 0.000 1.041 38 T CA 0.144 62.343 62.100 0.164 0.000 0.964 38 T CB -0.048 68.882 68.868 0.103 0.000 0.972 38 T HN 0.397 nan 8.240 nan 0.000 0.460 39 F N 4.808 124.848 119.950 0.149 0.000 2.375 39 F HA 0.397 4.955 4.527 0.051 0.000 0.361 39 F C 0.928 176.847 175.800 0.199 0.000 1.117 39 F CA -0.355 57.787 58.000 0.236 0.000 1.037 39 F CB 0.218 39.328 39.000 0.182 0.000 1.192 39 F HN 0.533 nan 8.300 nan 0.000 0.452 40 E N 0.975 121.221 120.200 0.077 0.000 3.213 40 E HA -0.343 4.039 4.350 0.054 0.000 0.374 40 E C 1.337 178.013 176.600 0.127 0.000 1.500 40 E CA 2.247 58.709 56.400 0.104 0.000 1.497 40 E CB -1.267 28.588 29.700 0.257 0.000 1.692 40 E HN 0.672 nan 8.360 nan 0.000 0.494 41 T N -1.514 113.135 114.554 0.159 0.000 3.107 41 T HA 0.274 4.656 4.350 0.054 0.000 0.249 41 T C 0.675 175.448 174.700 0.120 0.000 1.096 41 T CA 0.549 62.718 62.100 0.115 0.000 1.012 41 T CB 0.094 69.023 68.868 0.101 0.000 0.977 41 T HN 0.172 nan 8.240 nan 0.000 0.527 42 S N 1.867 117.669 115.700 0.170 0.000 2.554 42 S HA 0.476 4.979 4.470 0.054 0.000 0.278 42 S C -0.419 174.260 174.600 0.131 0.000 1.242 42 S CA -0.794 57.491 58.200 0.141 0.000 1.051 42 S CB 1.357 64.649 63.200 0.152 0.000 0.986 42 S HN 0.468 nan 8.310 nan 0.000 0.502 43 Q N 1.741 121.590 119.800 0.082 0.000 2.309 43 Q HA 0.572 4.944 4.340 0.054 0.000 0.270 43 Q C -1.587 174.434 176.000 0.035 0.000 1.023 43 Q CA -0.459 55.383 55.803 0.065 0.000 0.758 43 Q CB 1.489 30.257 28.738 0.050 0.000 1.247 43 Q HN 0.460 nan 8.270 nan 0.000 0.455 44 L N 1.408 122.645 121.223 0.023 0.000 2.354 44 L HA 0.575 4.947 4.340 0.054 0.000 0.264 44 L C -0.696 176.155 176.870 -0.031 0.000 1.008 44 L CA -0.643 54.189 54.840 -0.013 0.000 0.819 44 L CB 2.194 44.230 42.059 -0.038 0.000 1.339 44 L HN 0.486 nan 8.230 nan 0.000 0.420 45 Q N 0.738 120.514 119.800 -0.039 0.000 2.347 45 Q HA 0.701 5.074 4.340 0.054 0.000 0.271 45 Q C -0.600 175.372 176.000 -0.046 0.000 1.064 45 Q CA -0.285 55.492 55.803 -0.043 0.000 0.800 45 Q CB 2.325 31.047 28.738 -0.026 0.000 1.304 45 Q HN 0.944 nan 8.270 nan 0.000 0.438 46 G N 1.236 110.011 108.800 -0.042 0.000 2.785 46 G HA2 -0.039 3.953 3.960 0.054 0.000 0.686 46 G HA3 -0.039 3.953 3.960 0.054 0.000 0.686 46 G C 0.390 175.254 174.900 -0.059 0.000 1.155 46 G CA -0.207 44.877 45.100 -0.026 0.000 0.760 46 G HN 0.968 nan 8.290 nan 0.000 0.624 47 A N 1.894 124.707 122.820 -0.012 0.000 1.917 47 A HA -0.116 4.236 4.320 0.054 0.000 0.219 47 A C 2.358 179.900 177.584 -0.069 0.000 1.182 47 A CA 2.663 54.688 52.037 -0.020 0.000 0.633 47 A CB -0.399 18.654 19.000 0.088 0.000 0.819 47 A HN 1.266 nan 8.150 nan 0.000 0.448 48 K N -0.609 119.763 120.400 -0.047 0.000 1.991 48 K HA -0.234 4.118 4.320 0.054 0.000 0.212 48 K C 1.459 178.011 176.600 -0.081 0.000 1.049 48 K CA 1.957 58.211 56.287 -0.055 0.000 0.932 48 K CB -0.298 32.179 32.500 -0.039 0.000 0.717 48 K HN 0.388 nan 8.250 nan 0.000 0.441 49 D N 0.591 120.942 120.400 -0.080 0.000 2.178 49 D HA -0.120 4.552 4.640 0.054 0.000 0.202 49 D C 1.964 178.189 176.300 -0.125 0.000 0.974 49 D CA 0.979 54.926 54.000 -0.088 0.000 0.841 49 D CB -0.101 40.660 40.800 -0.066 0.000 0.953 49 D HN 0.321 nan 8.370 nan 0.000 0.478 50 I N 0.378 120.844 120.570 -0.174 0.000 2.142 50 I HA -0.227 3.975 4.170 0.054 0.000 0.240 50 I C 2.353 178.328 176.117 -0.237 0.000 1.078 50 I CA 0.725 61.870 61.300 -0.259 0.000 1.343 50 I CB -0.226 37.454 38.000 -0.534 0.000 1.046 50 I HN -0.111 nan 8.210 nan 0.000 0.405 51 V N 0.731 120.518 119.914 -0.211 0.000 2.490 51 V HA -0.290 3.862 4.120 0.054 0.000 0.250 51 V C 2.446 178.440 176.094 -0.168 0.000 1.061 51 V CA 1.971 64.173 62.300 -0.163 0.000 1.064 51 V CB -0.734 31.025 31.823 -0.107 0.000 0.670 51 V HN 0.492 nan 8.190 nan 0.000 0.461 52 E N 0.517 120.629 120.200 -0.147 0.000 2.077 52 E HA -0.317 4.066 4.350 0.054 0.000 0.193 52 E C 2.215 178.710 176.600 -0.175 0.000 0.989 52 E CA 1.644 57.960 56.400 -0.141 0.000 0.800 52 E CB -0.029 29.605 29.700 -0.110 0.000 0.746 52 E HN 0.475 nan 8.360 nan 0.000 0.452 53 K N 0.781 121.068 120.400 -0.188 0.000 2.057 53 K HA -0.113 4.240 4.320 0.054 0.000 0.207 53 K C 2.073 178.466 176.600 -0.345 0.000 1.049 53 K CA 1.296 57.437 56.287 -0.243 0.000 0.931 53 K CB -0.399 31.968 32.500 -0.221 0.000 0.714 53 K HN 0.189 nan 8.250 nan 0.000 0.440 54 L N -0.083 120.953 121.223 -0.313 0.000 2.046 54 L HA -0.149 4.223 4.340 0.054 0.000 0.208 54 L C 2.264 178.917 176.870 -0.361 0.000 1.077 54 L CA 1.026 55.662 54.840 -0.340 0.000 0.747 54 L CB -0.548 41.346 42.059 -0.275 0.000 0.896 54 L HN -0.010 nan 8.230 nan 0.000 0.432 55 V N 0.040 119.773 119.914 -0.301 0.000 2.490 55 V HA -0.238 3.915 4.120 0.054 0.000 0.250 55 V C 2.662 178.585 176.094 -0.285 0.000 1.061 55 V CA 1.878 64.013 62.300 -0.274 0.000 1.064 55 V CB -0.535 31.167 31.823 -0.201 0.000 0.670 55 V HN 0.631 nan 8.190 nan 0.000 0.461 56 S N -0.292 115.243 115.700 -0.275 0.000 2.474 56 S HA 0.024 4.526 4.470 0.054 0.000 0.235 56 S C 0.830 175.238 174.600 -0.320 0.000 0.997 56 S CA 0.211 58.261 58.200 -0.250 0.000 0.949 56 S CB -0.819 62.260 63.200 -0.203 0.000 0.766 56 S HN 0.493 nan 8.310 nan 0.000 0.517 57 L N 3.392 124.341 121.223 -0.456 0.000 2.601 57 L HA 0.153 4.525 4.340 0.054 0.000 0.277 57 L C -1.838 174.576 176.870 -0.760 0.000 1.219 57 L CA -1.138 53.327 54.840 -0.625 0.000 0.915 57 L CB -0.239 41.313 42.059 -0.844 0.000 1.160 57 L HN 0.160 nan 8.230 nan 0.000 0.494 58 P HA 0.095 nan 4.420 nan 0.000 0.241 58 P C -1.144 176.101 177.300 -0.092 0.000 1.760 58 P CA 0.054 63.013 63.100 -0.234 0.000 1.081 58 P CB -0.629 31.027 31.700 -0.073 0.000 1.975 59 F N -1.394 118.566 119.950 0.018 0.000 2.654 59 F HA 0.374 4.934 4.527 0.055 0.000 0.314 59 F C 0.642 176.453 175.800 0.018 0.000 1.116 59 F CA -1.120 56.897 58.000 0.028 0.000 1.017 59 F CB 0.421 39.452 39.000 0.053 0.000 1.285 59 F HN -0.264 nan 8.300 nan 0.000 0.448 60 Q N 1.620 121.584 119.800 0.274 0.000 2.096 60 Q HA 0.116 4.488 4.340 0.054 0.000 0.197 60 Q C -0.342 175.774 176.000 0.193 0.000 0.964 60 Q CA 1.278 57.185 55.803 0.174 0.000 0.838 60 Q CB 0.154 28.951 28.738 0.097 0.000 0.906 60 Q HN 0.769 nan 8.270 nan 0.000 0.444 61 K N -0.078 120.425 120.400 0.171 0.000 2.427 61 K HA 0.580 4.933 4.320 0.054 0.000 0.252 61 K C -1.352 175.224 176.600 -0.039 0.000 0.931 61 K CA -0.434 55.904 56.287 0.085 0.000 0.793 61 K CB 3.258 35.786 32.500 0.047 0.000 1.211 61 K HN -0.167 nan 8.250 nan 0.000 0.426 62 V N 1.965 121.838 119.914 -0.069 0.000 2.971 62 V HA 0.414 4.566 4.120 0.054 0.000 0.309 62 V C -1.856 174.201 176.094 -0.060 0.000 1.130 62 V CA -0.376 61.784 62.300 -0.234 0.000 0.964 62 V CB 2.131 33.657 31.823 -0.496 0.000 1.029 62 V HN 0.864 nan 8.190 nan 0.000 0.427 63 Q N 3.569 123.303 119.800 -0.110 0.000 2.263 63 Q HA 0.484 4.856 4.340 0.054 0.000 0.266 63 Q C -1.787 174.170 176.000 -0.071 0.000 1.002 63 Q CA -0.668 55.127 55.803 -0.014 0.000 0.790 63 Q CB 1.583 30.318 28.738 -0.006 0.000 1.272 63 Q HN 0.958 nan 8.270 nan 0.000 0.435 64 H N 2.187 121.201 119.070 -0.092 0.000 2.548 64 H HA 0.432 5.022 4.556 0.056 0.000 0.331 64 H C -0.609 174.680 175.328 -0.065 0.000 1.093 64 H CA 0.004 55.965 56.048 -0.146 0.000 1.367 64 H CB 0.904 30.443 29.762 -0.371 0.000 1.455 64 H HN 0.306 nan 8.280 nan 0.000 0.519 65 R N 3.421 123.968 120.500 0.079 0.000 2.435 65 R HA 0.336 4.709 4.340 0.054 0.000 0.308 65 R C -0.705 175.614 176.300 0.032 0.000 0.975 65 R CA -0.559 55.569 56.100 0.046 0.000 0.867 65 R CB 1.517 31.827 30.300 0.017 0.000 1.171 65 R HN 0.543 nan 8.270 nan 0.000 0.470 66 I N 2.197 122.786 120.570 0.031 0.000 2.441 66 I HA 0.045 4.247 4.170 0.054 0.000 0.287 66 I C 1.065 177.169 176.117 -0.023 0.000 1.049 66 I CA 0.249 61.557 61.300 0.013 0.000 1.381 66 I CB 1.563 39.613 38.000 0.083 0.000 1.409 66 I HN 0.627 nan 8.210 nan 0.000 0.523 67 T N 2.474 116.978 114.554 -0.082 0.000 3.004 67 T HA 0.050 4.432 4.350 0.054 0.000 0.243 67 T C 0.591 175.259 174.700 -0.054 0.000 1.020 67 T CA 0.614 62.667 62.100 -0.079 0.000 1.145 67 T CB 0.262 69.053 68.868 -0.129 0.000 0.876 67 T HN 0.792 nan 8.240 nan 0.000 0.449 68 T N -0.052 114.465 114.554 -0.061 0.000 2.933 68 T HA 0.719 5.101 4.350 0.054 0.000 0.305 68 T C -1.425 173.279 174.700 0.007 0.000 1.092 68 T CA -0.856 61.227 62.100 -0.029 0.000 1.008 68 T CB 1.959 70.797 68.868 -0.049 0.000 1.102 68 T HN 0.163 nan 8.240 nan 0.000 0.469 69 L N 2.231 123.476 121.223 0.037 0.000 2.491 69 L HA 0.562 4.934 4.340 0.054 0.000 0.267 69 L C -1.804 175.098 176.870 0.054 0.000 0.971 69 L CA -0.472 54.413 54.840 0.076 0.000 0.857 69 L CB 1.388 43.521 42.059 0.123 0.000 1.226 69 L HN 0.773 nan 8.230 nan 0.000 0.408 70 D N 4.828 125.254 120.400 0.044 0.000 2.505 70 D HA 0.667 5.340 4.640 0.054 0.000 0.249 70 D C -0.768 175.551 176.300 0.032 0.000 1.082 70 D CA -0.177 53.840 54.000 0.028 0.000 0.839 70 D CB 2.507 43.312 40.800 0.009 0.000 1.317 70 D HN 0.573 nan 8.370 nan 0.000 0.497 71 A N 2.211 125.047 122.820 0.026 0.000 2.380 71 A HA 0.714 5.066 4.320 0.054 0.000 0.315 71 A C -0.716 176.872 177.584 0.007 0.000 1.101 71 A CA -0.579 51.469 52.037 0.019 0.000 0.771 71 A CB 1.972 20.984 19.000 0.020 0.000 1.287 71 A HN 0.492 nan 8.150 nan 0.000 0.436 72 Q N 0.347 120.146 119.800 -0.000 0.000 2.377 72 Q HA 0.382 4.754 4.340 0.054 0.000 0.279 72 Q C -2.857 173.138 176.000 -0.009 0.000 1.049 72 Q CA -1.876 53.922 55.803 -0.007 0.000 0.825 72 Q CB 2.750 31.479 28.738 -0.014 0.000 1.401 72 Q HN 0.445 nan 8.270 nan 0.000 0.404 73 P HA 0.023 nan 4.420 nan 0.000 0.267 73 P C -0.453 176.840 177.300 -0.012 0.000 1.205 73 P CA 0.339 63.437 63.100 -0.004 0.000 0.765 73 P CB 0.777 32.467 31.700 -0.017 0.000 0.828 74 A N 2.739 125.561 122.820 0.003 0.000 2.119 74 A HA 0.188 4.540 4.320 0.054 0.000 0.216 74 A C 0.844 178.428 177.584 0.001 0.000 1.152 74 A CA 1.376 53.394 52.037 -0.031 0.000 0.708 74 A CB -0.396 18.563 19.000 -0.067 0.000 0.805 74 A HN 0.619 nan 8.150 nan 0.000 0.460 75 S N -3.339 112.377 115.700 0.026 0.000 2.655 75 S HA 0.491 4.994 4.470 0.054 0.000 0.266 75 S C -2.986 171.568 174.600 -0.077 0.000 1.149 75 S CA -0.457 57.761 58.200 0.029 0.000 0.818 75 S CB 0.600 63.906 63.200 0.176 0.000 1.130 75 S HN -0.109 nan 8.310 nan 0.000 0.476 76 P HA 0.233 nan 4.420 nan 0.000 0.241 76 P C 0.212 177.197 177.300 -0.524 0.000 1.191 76 P CA 0.560 63.382 63.100 -0.462 0.000 0.771 76 P CB -0.279 31.023 31.700 -0.665 0.000 0.929 77 Y N -1.576 118.727 120.300 0.004 0.000 2.482 77 Y HA 0.357 4.939 4.550 0.053 0.000 0.270 77 Y C 1.978 177.878 175.900 0.000 0.000 1.152 77 Y CA 0.638 58.738 58.100 -0.001 0.000 1.292 77 Y CB -0.038 38.418 38.460 -0.007 0.000 1.070 77 Y HN 0.023 nan 8.280 nan 0.000 0.528 78 G N -0.824 108.037 108.800 0.102 0.000 2.901 78 G HA2 -0.199 3.793 3.960 0.054 0.000 0.194 78 G HA3 -0.199 3.793 3.960 0.054 0.000 0.194 78 G C -0.329 174.643 174.900 0.121 0.000 1.020 78 G CA -0.192 44.961 45.100 0.088 0.000 0.787 78 G HN 0.275 nan 8.290 nan 0.000 0.477 79 D N 1.009 121.481 120.400 0.120 0.000 2.357 79 D HA 0.489 5.162 4.640 0.054 0.000 0.242 79 D C 0.101 176.478 176.300 0.128 0.000 1.153 79 D CA -0.117 53.962 54.000 0.132 0.000 0.918 79 D CB 2.168 43.071 40.800 0.173 0.000 1.181 79 D HN 0.340 nan 8.370 nan 0.000 0.435 80 V N 0.581 120.548 119.914 0.089 0.000 2.876 80 V HA 0.307 4.460 4.120 0.054 0.000 0.312 80 V C -0.515 175.611 176.094 0.053 0.000 1.085 80 V CA -1.076 61.235 62.300 0.017 0.000 0.945 80 V CB 1.831 33.585 31.823 -0.114 0.000 1.017 80 V HN 0.512 nan 8.190 nan 0.000 0.428 81 L N 4.732 125.964 121.223 0.016 0.000 2.307 81 L HA 0.823 5.195 4.340 0.054 0.000 0.284 81 L C -0.760 176.129 176.870 0.032 0.000 1.023 81 L CA 0.018 54.869 54.840 0.018 0.000 0.810 81 L CB 1.707 43.739 42.059 -0.045 0.000 1.231 81 L HN 0.472 nan 8.230 nan 0.000 0.423 82 V N 6.083 126.045 119.914 0.079 0.000 2.525 82 V HA 0.485 4.637 4.120 0.054 0.000 0.299 82 V C -0.234 175.911 176.094 0.086 0.000 1.034 82 V CA -0.511 61.847 62.300 0.097 0.000 0.863 82 V CB 1.573 33.494 31.823 0.164 0.000 0.999 82 V HN 0.884 nan 8.190 nan 0.000 0.423 83 M N 5.656 125.286 119.600 0.051 0.000 2.294 83 M HA 0.742 5.255 4.480 0.054 0.000 0.335 83 M C -1.783 174.543 176.300 0.043 0.000 1.079 83 M CA -0.455 54.856 55.300 0.019 0.000 0.982 83 M CB 1.475 34.068 32.600 -0.011 0.000 1.651 83 M HN 0.602 nan 8.290 nan 0.000 0.437 84 I N 3.218 123.817 120.570 0.048 0.000 2.545 84 I HA 0.540 4.742 4.170 0.054 0.000 0.292 84 I C -0.302 175.760 176.117 -0.091 0.000 1.040 84 I CA -0.307 61.039 61.300 0.077 0.000 1.068 84 I CB 2.552 40.743 38.000 0.318 0.000 1.251 84 I HN 0.714 nan 8.210 nan 0.000 0.424 85 T N 1.204 115.623 114.554 -0.224 0.000 2.893 85 T HA 0.981 5.363 4.350 0.054 0.000 0.291 85 T C -0.253 174.079 174.700 -0.613 0.000 1.028 85 T CA -0.493 61.325 62.100 -0.471 0.000 0.995 85 T CB 2.047 70.737 68.868 -0.297 0.000 1.051 85 T HN 1.065 nan 8.240 nan 0.000 0.470 86 G N 1.855 110.044 108.800 -1.018 0.000 2.356 86 G HA2 0.540 4.532 3.960 0.054 0.000 0.281 86 G HA3 0.540 4.532 3.960 0.054 0.000 0.281 86 G C -2.213 172.325 174.900 -0.604 0.000 1.246 86 G CA -0.187 44.501 45.100 -0.686 0.000 0.889 86 G HN 1.128 nan 8.290 nan 0.000 0.486 87 D N -1.262 119.074 120.400 -0.107 0.000 2.570 87 D HA 0.648 5.320 4.640 0.054 0.000 0.244 87 D C -0.830 175.561 176.300 0.152 0.000 1.178 87 D CA -0.680 53.374 54.000 0.090 0.000 0.881 87 D CB 1.382 42.173 40.800 -0.014 0.000 1.453 87 D HN 0.523 nan 8.370 nan 0.000 0.447 88 L N -0.026 121.226 121.223 0.048 0.000 2.329 88 L HA 0.478 4.851 4.340 0.054 0.000 0.279 88 L C -0.540 176.258 176.870 -0.121 0.000 1.014 88 L CA -1.088 53.651 54.840 -0.168 0.000 0.814 88 L CB 1.630 43.515 42.059 -0.291 0.000 1.257 88 L HN 0.302 nan 8.230 nan 0.000 0.424 89 L N 4.940 126.078 121.223 -0.142 0.000 2.272 89 L HA 0.474 4.846 4.340 0.054 0.000 0.284 89 L C -0.334 176.450 176.870 -0.144 0.000 1.045 89 L CA -0.235 54.547 54.840 -0.096 0.000 0.842 89 L CB 0.895 42.919 42.059 -0.059 0.000 1.224 89 L HN 0.478 nan 8.230 nan 0.000 0.430 90 I N 3.616 124.104 120.570 -0.136 0.000 2.325 90 I HA 0.183 4.385 4.170 0.054 0.000 0.291 90 I C 0.405 176.487 176.117 -0.058 0.000 1.019 90 I CA -0.264 60.935 61.300 -0.168 0.000 1.302 90 I CB 1.031 38.952 38.000 -0.131 0.000 1.401 90 I HN 0.652 nan 8.210 nan 0.000 0.485 91 D N 5.064 125.442 120.400 -0.037 0.000 4.187 91 D HA -0.326 4.346 4.640 0.054 0.000 0.175 91 D C 0.515 176.817 176.300 0.003 0.000 0.709 91 D CA 1.873 55.882 54.000 0.015 0.000 1.055 91 D CB -0.268 40.562 40.800 0.050 0.000 0.477 91 D HN 0.745 nan 8.370 nan 0.000 0.438 92 E N 0.621 120.828 120.200 0.011 0.000 3.085 92 E HA 0.176 4.559 4.350 0.054 0.000 0.179 92 E C -0.798 175.807 176.600 0.008 0.000 0.951 92 E CA -0.049 56.355 56.400 0.007 0.000 1.326 92 E CB 0.783 30.489 29.700 0.011 0.000 1.043 92 E HN 0.494 nan 8.360 nan 0.000 0.457 93 E N 0.096 120.302 120.200 0.010 0.000 2.415 93 E HA 0.199 4.581 4.350 0.054 0.000 0.262 93 E C 1.333 177.937 176.600 0.006 0.000 1.038 93 E CA 0.509 56.916 56.400 0.013 0.000 0.921 93 E CB 0.677 30.388 29.700 0.020 0.000 0.950 93 E HN 0.110 nan 8.360 nan 0.000 0.438 94 Q N 4.170 123.974 119.800 0.007 0.000 1.575 94 Q HA -0.245 4.128 4.340 0.054 0.000 0.488 94 Q C 0.729 176.730 176.000 0.001 0.000 1.023 94 Q CA 2.289 58.094 55.803 0.004 0.000 0.865 94 Q CB -1.473 27.268 28.738 0.004 0.000 0.953 94 Q HN 0.802 nan 8.270 nan 0.000 0.380 95 N N 0.944 119.646 118.700 0.002 0.000 2.408 95 N HA 0.401 5.174 4.740 0.054 0.000 0.260 95 N C -2.239 173.271 175.510 -0.000 0.000 1.242 95 N CA -0.988 52.063 53.050 0.000 0.000 0.959 95 N CB 0.670 39.158 38.487 0.002 0.000 1.201 95 N HN 0.554 nan 8.380 nan 0.000 0.511 96 P HA 0.141 nan 4.420 nan 0.000 0.279 96 P C -0.997 176.309 177.300 0.010 0.000 1.252 96 P CA -0.352 62.745 63.100 -0.006 0.000 0.811 96 P CB 0.833 32.525 31.700 -0.013 0.000 1.035 97 Q N 1.732 121.545 119.800 0.022 0.000 2.340 97 Q HA 0.263 4.635 4.340 0.054 0.000 0.259 97 Q C -0.348 175.704 176.000 0.086 0.000 0.964 97 Q CA -0.231 55.608 55.803 0.060 0.000 0.900 97 Q CB 0.472 29.258 28.738 0.080 0.000 1.228 97 Q HN 0.236 nan 8.270 nan 0.000 0.449 98 R N 3.047 123.571 120.500 0.041 0.000 2.539 98 R HA 0.551 4.923 4.340 0.054 0.000 0.275 98 R C -0.367 175.931 176.300 -0.004 0.000 1.077 98 R CA -0.093 55.989 56.100 -0.031 0.000 1.097 98 R CB 0.493 30.740 30.300 -0.089 0.000 1.018 98 R HN 0.675 nan 8.270 nan 0.000 0.483 99 F N -2.434 117.393 119.950 -0.205 0.000 2.686 99 F HA 0.629 5.185 4.527 0.048 0.000 0.311 99 F C -1.329 174.281 175.800 -0.315 0.000 1.128 99 F CA -0.982 56.799 58.000 -0.365 0.000 0.946 99 F CB 1.663 40.382 39.000 -0.470 0.000 1.336 99 F HN 0.271 nan 8.300 nan 0.000 0.457 100 S N 0.947 116.501 115.700 -0.244 0.000 2.536 100 S HA 0.667 5.170 4.470 0.054 0.000 0.287 100 S C -1.598 172.987 174.600 -0.026 0.000 1.101 100 S CA -0.678 57.402 58.200 -0.200 0.000 0.950 100 S CB 1.946 65.018 63.200 -0.213 0.000 1.056 100 S HN 0.806 nan 8.310 nan 0.000 0.481 101 Q N 1.346 121.182 119.800 0.059 0.000 2.377 101 Q HA 0.754 5.127 4.340 0.054 0.000 0.279 101 Q C -2.098 173.819 176.000 -0.138 0.000 1.049 101 Q CA -0.572 55.241 55.803 0.017 0.000 0.825 101 Q CB 2.154 31.006 28.738 0.190 0.000 1.401 101 Q HN 0.502 nan 8.270 nan 0.000 0.404 102 V N 4.266 124.039 119.914 -0.235 0.000 2.709 102 V HA 0.700 4.852 4.120 0.054 0.000 0.308 102 V C -1.822 174.135 176.094 -0.229 0.000 1.062 102 V CA -0.388 61.806 62.300 -0.176 0.000 0.901 102 V CB 1.530 33.322 31.823 -0.052 0.000 1.003 102 V HN 0.788 nan 8.190 nan 0.000 0.425 103 F N 5.128 125.112 119.950 0.055 0.000 2.532 103 F HA 0.560 5.120 4.527 0.053 0.000 0.321 103 F C -0.344 175.512 175.800 0.094 0.000 1.089 103 F CA -0.698 57.330 58.000 0.046 0.000 0.926 103 F CB 1.848 40.824 39.000 -0.041 0.000 1.168 103 F HN 0.643 nan 8.300 nan 0.000 0.459 104 H N 4.456 123.660 119.070 0.224 0.000 2.638 104 H HA 0.496 5.084 4.556 0.052 0.000 0.303 104 H C -1.388 173.957 175.328 0.028 0.000 1.034 104 H CA -0.855 55.264 56.048 0.119 0.000 1.225 104 H CB 0.475 30.352 29.762 0.190 0.000 1.394 104 H HN 0.529 nan 8.280 nan 0.000 0.477 105 L N 6.148 127.372 121.223 0.001 0.000 2.289 105 L HA 0.351 4.723 4.340 0.054 0.000 0.285 105 L C -0.316 176.377 176.870 -0.295 0.000 1.049 105 L CA -0.787 53.854 54.840 -0.331 0.000 0.804 105 L CB 1.314 42.944 42.059 -0.714 0.000 1.195 105 L HN 0.469 nan 8.230 nan 0.000 0.428 106 I N 3.815 124.108 120.570 -0.461 0.000 2.404 106 I HA 0.409 4.611 4.170 0.054 0.000 0.293 106 I C -2.276 173.677 176.117 -0.273 0.000 0.992 106 I CA -2.835 58.181 61.300 -0.473 0.000 1.149 106 I CB 1.465 38.879 38.000 -0.976 0.000 1.315 106 I HN 0.209 nan 8.210 nan 0.000 0.446 107 P HA 0.097 nan 4.420 nan 0.000 0.268 107 P C -0.588 176.611 177.300 -0.168 0.000 1.205 107 P CA 0.226 63.142 63.100 -0.306 0.000 0.771 107 P CB 0.648 32.209 31.700 -0.231 0.000 0.858 108 D N 2.737 123.034 120.400 -0.172 0.000 2.323 108 D HA 0.376 5.048 4.640 0.054 0.000 0.242 108 D C 0.694 176.944 176.300 -0.083 0.000 1.347 108 D CA 0.166 54.154 54.000 -0.020 0.000 0.988 108 D CB 0.632 41.508 40.800 0.126 0.000 1.314 108 D HN 0.550 nan 8.370 nan 0.000 0.564 109 G N 4.676 113.430 108.800 -0.077 0.000 2.556 109 G HA2 -0.350 3.643 3.960 0.054 0.000 0.283 109 G HA3 -0.350 3.643 3.960 0.054 0.000 0.283 109 G C 0.486 175.304 174.900 -0.137 0.000 1.177 109 G CA 0.305 45.358 45.100 -0.080 0.000 0.978 109 G HN 0.567 nan 8.290 nan 0.000 0.554 110 N N 0.626 119.248 118.700 -0.131 0.000 2.380 110 N HA 0.507 5.279 4.740 0.054 0.000 0.255 110 N C 0.096 175.476 175.510 -0.218 0.000 1.158 110 N CA 1.079 54.029 53.050 -0.167 0.000 0.878 110 N CB 0.323 38.751 38.487 -0.098 0.000 1.138 110 N HN 0.769 nan 8.380 nan 0.000 0.509 111 S N -1.235 114.286 115.700 -0.300 0.000 2.998 111 S HA 0.614 5.117 4.470 0.054 0.000 0.321 111 S C -1.787 172.451 174.600 -0.603 0.000 1.171 111 S CA -0.450 57.577 58.200 -0.287 0.000 0.882 111 S CB 0.341 63.537 63.200 -0.007 0.000 1.301 111 S HN 0.098 nan 8.310 nan 0.000 0.629 112 Y N -0.201 119.902 120.300 -0.328 0.000 2.705 112 Y HA 0.665 5.242 4.550 0.046 0.000 0.332 112 Y C -1.013 174.654 175.900 -0.389 0.000 1.157 112 Y CA -0.898 56.870 58.100 -0.553 0.000 1.091 112 Y CB 1.187 39.027 38.460 -1.033 0.000 1.301 112 Y HN 0.759 nan 8.280 nan 0.000 0.488 113 Y N -2.199 117.996 120.300 -0.175 0.000 2.534 113 Y HA 0.771 5.352 4.550 0.053 0.000 0.345 113 Y C -1.730 174.107 175.900 -0.106 0.000 1.031 113 Y CA -1.928 56.133 58.100 -0.066 0.000 1.022 113 Y CB 0.548 39.022 38.460 0.023 0.000 1.292 113 Y HN 0.314 nan 8.280 nan 0.000 0.459 114 V N 5.142 125.097 119.914 0.070 0.000 2.427 114 V HA 0.049 4.201 4.120 0.054 0.000 0.268 114 V C 0.238 176.515 176.094 0.305 0.000 1.046 114 V CA 0.182 62.486 62.300 0.005 0.000 0.970 114 V CB 0.262 31.947 31.823 -0.230 0.000 1.001 114 V HN 0.958 nan 8.190 nan 0.000 0.476 115 F N 4.003 123.989 119.950 0.060 0.000 2.383 115 F HA 0.314 4.872 4.527 0.052 0.000 0.287 115 F C 1.030 176.967 175.800 0.228 0.000 1.069 115 F CA 0.485 58.580 58.000 0.159 0.000 1.402 115 F CB 0.544 39.486 39.000 -0.096 0.000 1.116 115 F HN 0.449 nan 8.300 nan 0.000 0.549 116 N N 1.158 120.019 118.700 0.269 0.000 2.314 116 N HA 0.193 4.965 4.740 0.054 0.000 0.294 116 N C -1.896 173.809 175.510 0.325 0.000 1.029 116 N CA -0.282 52.907 53.050 0.231 0.000 0.845 116 N CB 1.773 40.455 38.487 0.326 0.000 1.321 116 N HN 0.040 nan 8.380 nan 0.000 0.481 117 D N 2.552 123.122 120.400 0.284 0.000 2.602 117 D HA 0.415 5.087 4.640 0.054 0.000 0.245 117 D C -1.073 175.334 176.300 0.179 0.000 1.325 117 D CA -0.278 53.907 54.000 0.309 0.000 0.952 117 D CB 0.886 42.001 40.800 0.526 0.000 1.317 117 D HN 0.391 nan 8.370 nan 0.000 0.577 118 I N 3.731 124.347 120.570 0.077 0.000 2.418 118 I HA 0.451 4.653 4.170 0.054 0.000 0.287 118 I C -0.998 175.162 176.117 0.072 0.000 1.008 118 I CA -1.072 60.272 61.300 0.073 0.000 1.104 118 I CB 1.757 39.774 38.000 0.029 0.000 1.264 118 I HN 0.254 nan 8.210 nan 0.000 0.438 119 F N 6.820 126.710 119.950 -0.101 0.000 2.539 119 F HA 0.634 5.192 4.527 0.052 0.000 0.318 119 F C -0.958 174.681 175.800 -0.267 0.000 1.135 119 F CA -0.468 57.418 58.000 -0.190 0.000 0.915 119 F CB 1.151 40.000 39.000 -0.252 0.000 1.176 119 F HN 0.294 nan 8.300 nan 0.000 0.440 120 R N 6.306 126.364 120.500 -0.737 0.000 2.621 120 R HA 0.540 4.912 4.340 0.054 0.000 0.284 120 R C -1.490 174.393 176.300 -0.695 0.000 0.998 120 R CA -0.909 54.848 56.100 -0.571 0.000 0.895 120 R CB 2.181 32.288 30.300 -0.322 0.000 1.195 120 R HN 0.754 nan 8.270 nan 0.000 0.450 121 L N 1.630 122.565 121.223 -0.480 0.000 2.379 121 L HA 0.433 4.805 4.340 0.054 0.000 0.269 121 L C 0.738 177.442 176.870 -0.278 0.000 1.084 121 L CA -0.576 54.100 54.840 -0.273 0.000 0.802 121 L CB 0.906 42.978 42.059 0.020 0.000 1.175 121 L HN 0.427 nan 8.230 nan 0.000 0.448 122 N N 0.608 119.206 118.700 -0.170 0.000 2.399 122 N HA 0.162 4.935 4.740 0.054 0.000 0.295 122 N C -0.691 174.838 175.510 0.032 0.000 1.048 122 N CA -0.410 52.515 53.050 -0.207 0.000 0.886 122 N CB 1.274 39.666 38.487 -0.157 0.000 1.185 122 N HN 0.389 nan 8.380 nan 0.000 0.487 123 Y N 0.640 120.917 120.300 -0.038 0.000 2.583 123 Y HA 0.273 4.855 4.550 0.053 0.000 0.294 123 Y C 0.990 176.877 175.900 -0.022 0.000 1.170 123 Y CA -0.671 57.417 58.100 -0.020 0.000 1.265 123 Y CB -0.656 37.797 38.460 -0.011 0.000 1.119 123 Y HN 0.235 nan 8.280 nan 0.000 0.522 124 S N 0.000 115.755 115.700 0.092 0.000 2.498 124 S HA 0.000 4.502 4.470 0.054 0.000 0.327 124 S CA 0.000 58.224 58.200 0.040 0.000 1.107 124 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517