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 1tmi_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS EAHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.193 176.600 -0.679 0.000 0.988 2 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 3 S N -0.753 114.397 115.700 -0.917 0.000 2.596 3 S HA 0.448 4.918 4.470 -0.001 0.000 0.270 3 S C 0.653 174.875 174.600 -0.630 0.000 1.155 3 S CA -0.974 56.710 58.200 -0.860 0.000 0.827 3 S CB 1.419 64.401 63.200 -0.364 0.000 1.130 3 S HN 0.025 nan 8.310 nan 0.000 0.467 4 L N 0.855 121.872 121.223 -0.343 0.000 2.046 4 L HA 0.219 4.559 4.340 -0.001 0.000 0.208 4 L C 1.424 178.293 176.870 -0.003 0.000 1.077 4 L CA 1.587 56.401 54.840 -0.043 0.000 0.747 4 L CB -0.758 41.335 42.059 0.056 0.000 0.896 4 L HN 0.936 nan 8.230 nan 0.000 0.432 5 G N -1.017 107.745 108.800 -0.063 0.000 2.695 5 G HA2 0.623 4.582 3.960 -0.001 0.000 0.290 5 G HA3 0.623 4.582 3.960 -0.001 0.000 0.290 5 G C -1.314 173.464 174.900 -0.203 0.000 1.410 5 G CA -0.762 44.299 45.100 -0.064 0.000 0.844 5 G HN -0.065 nan 8.290 nan 0.000 0.478 6 R N -0.174 120.213 120.500 -0.187 0.000 2.562 6 R HA 0.493 4.833 4.340 -0.001 0.000 0.298 6 R C -1.170 174.983 176.300 -0.245 0.000 0.961 6 R CA -0.840 55.163 56.100 -0.161 0.000 0.881 6 R CB 2.200 32.472 30.300 -0.047 0.000 1.159 6 R HN 0.689 nan 8.270 nan 0.000 0.450 7 H N 3.527 122.393 119.070 -0.340 0.000 2.823 7 H HA 0.313 4.868 4.556 -0.001 0.000 0.332 7 H C -1.093 174.120 175.328 -0.191 0.000 0.980 7 H CA -0.719 55.133 56.048 -0.326 0.000 1.286 7 H CB 1.012 30.507 29.762 -0.444 0.000 1.541 7 H HN 0.318 nan 8.280 nan 0.000 0.521 8 L N 6.275 127.508 121.223 0.017 0.000 2.264 8 L HA 0.315 4.654 4.340 -0.001 0.000 0.289 8 L C -0.446 176.363 176.870 -0.100 0.000 1.044 8 L CA -0.983 53.734 54.840 -0.206 0.000 0.807 8 L CB 1.613 43.398 42.059 -0.457 0.000 1.192 8 L HN 0.388 nan 8.230 nan 0.000 0.425 9 V N 3.419 123.225 119.914 -0.180 0.000 2.318 9 V HA 0.559 4.679 4.120 -0.001 0.000 0.271 9 V C 0.411 176.510 176.094 0.009 0.000 1.030 9 V CA -0.322 61.937 62.300 -0.069 0.000 0.844 9 V CB 1.181 32.953 31.823 -0.084 0.000 1.015 9 V HN 0.855 nan 8.190 nan 0.000 0.460 10 A N 4.808 127.661 122.820 0.055 0.000 2.350 10 A HA 0.867 5.186 4.320 -0.001 0.000 0.324 10 A C -0.394 177.289 177.584 0.164 0.000 1.118 10 A CA -0.681 51.451 52.037 0.160 0.000 0.783 10 A CB 1.133 20.300 19.000 0.278 0.000 1.236 10 A HN 0.629 nan 8.150 nan 0.000 0.457 11 E N 1.710 122.055 120.200 0.242 0.000 2.129 11 E HA 0.348 4.698 4.350 -0.001 0.000 0.268 11 E C -1.606 175.021 176.600 0.045 0.000 0.900 11 E CA 0.132 56.572 56.400 0.066 0.000 0.755 11 E CB 1.355 31.063 29.700 0.015 0.000 1.117 11 E HN 0.560 nan 8.360 nan 0.000 0.410 12 F N 2.920 122.613 119.950 -0.429 0.000 2.388 12 F HA 0.315 4.842 4.527 -0.000 0.000 0.358 12 F C -0.235 175.405 175.800 -0.267 0.000 1.122 12 F CA -0.912 56.923 58.000 -0.275 0.000 1.056 12 F CB 0.830 39.723 39.000 -0.178 0.000 1.155 12 F HN 0.355 nan 8.300 nan 0.000 0.461 13 Y N 0.513 120.969 120.300 0.260 0.000 2.487 13 Y HA 0.276 4.825 4.550 -0.001 0.000 0.337 13 Y C 0.282 176.271 175.900 0.149 0.000 1.076 13 Y CA -1.815 56.431 58.100 0.244 0.000 1.115 13 Y CB 1.043 39.620 38.460 0.196 0.000 1.235 13 Y HN 0.573 nan 8.280 nan 0.000 0.468 14 E N -0.352 120.046 120.200 0.330 0.000 2.252 14 E HA -0.227 4.122 4.350 -0.001 0.000 0.218 14 E C -0.938 175.746 176.600 0.139 0.000 1.253 14 E CA -0.002 56.516 56.400 0.197 0.000 0.705 14 E CB -1.501 28.287 29.700 0.148 0.000 1.172 14 E HN 0.445 nan 8.360 nan 0.000 0.369 15 C N 0.601 119.992 119.300 0.152 0.000 2.403 15 C HA 0.182 4.642 4.460 -0.001 0.000 0.361 15 C C 1.070 176.106 174.990 0.078 0.000 1.274 15 C CA -0.805 58.279 59.018 0.109 0.000 2.433 15 C CB 0.745 28.568 27.740 0.138 0.000 2.323 15 C HN 0.446 nan 8.230 nan 0.000 0.614 16 D N 0.724 121.153 120.400 0.049 0.000 2.346 16 D HA 0.015 4.655 4.640 -0.001 0.000 0.267 16 D C 1.254 177.569 176.300 0.026 0.000 1.320 16 D CA 0.217 54.234 54.000 0.028 0.000 0.951 16 D CB 0.364 41.171 40.800 0.011 0.000 1.079 16 D HN 0.443 nan 8.370 nan 0.000 0.509 17 R N 2.902 123.415 120.500 0.020 0.000 2.139 17 R HA -0.165 4.175 4.340 -0.001 0.000 0.243 17 R C 1.597 177.880 176.300 -0.027 0.000 1.145 17 R CA 1.135 57.233 56.100 -0.003 0.000 0.976 17 R CB 0.085 30.364 30.300 -0.034 0.000 0.866 17 R HN 0.590 nan 8.270 nan 0.000 0.449 18 E N 0.357 120.545 120.200 -0.021 0.000 2.106 18 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 18 E C 2.099 178.695 176.600 -0.006 0.000 0.984 18 E CA 1.149 57.538 56.400 -0.018 0.000 0.806 18 E CB 0.042 29.734 29.700 -0.012 0.000 0.750 18 E HN 0.117 nan 8.360 nan 0.000 0.458 19 V N 1.800 121.713 119.914 -0.003 0.000 2.358 19 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 19 V C 2.318 178.414 176.094 0.004 0.000 1.047 19 V CA 1.310 63.607 62.300 -0.004 0.000 1.035 19 V CB -0.429 31.389 31.823 -0.007 0.000 0.658 19 V HN 0.283 nan 8.190 nan 0.000 0.452 20 L N 0.077 121.309 121.223 0.015 0.000 2.261 20 L HA -0.172 4.167 4.340 -0.001 0.000 0.216 20 L C 1.873 178.761 176.870 0.029 0.000 1.114 20 L CA 1.618 56.474 54.840 0.026 0.000 0.777 20 L CB -0.419 41.671 42.059 0.051 0.000 0.910 20 L HN 0.397 nan 8.230 nan 0.000 0.440 21 D N -0.787 119.630 120.400 0.028 0.000 2.363 21 D HA -0.033 4.607 4.640 -0.001 0.000 0.214 21 D C 0.467 176.802 176.300 0.058 0.000 1.093 21 D CA 0.007 54.044 54.000 0.062 0.000 0.837 21 D CB 0.115 40.960 40.800 0.075 0.000 0.948 21 D HN -0.014 nan 8.370 nan 0.000 0.507 22 N N 0.847 119.563 118.700 0.027 0.000 2.558 22 N HA -0.010 4.729 4.740 -0.001 0.000 0.233 22 N C 1.042 176.549 175.510 -0.004 0.000 1.038 22 N CA -0.117 52.939 53.050 0.011 0.000 0.934 22 N CB 1.174 39.656 38.487 -0.008 0.000 1.175 22 N HN -0.080 nan 8.380 nan 0.000 0.512 23 V N 4.053 123.973 119.914 0.010 0.000 2.490 23 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 23 V C 1.619 177.661 176.094 -0.087 0.000 1.061 23 V CA 2.051 64.352 62.300 0.002 0.000 1.064 23 V CB 0.024 31.872 31.823 0.041 0.000 0.670 23 V HN 0.643 nan 8.190 nan 0.000 0.461 24 Q N -0.543 119.207 119.800 -0.084 0.000 2.083 24 Q HA -0.104 4.236 4.340 -0.001 0.000 0.198 24 Q C 1.973 177.879 176.000 -0.156 0.000 0.969 24 Q CA 1.793 57.521 55.803 -0.126 0.000 0.838 24 Q CB -0.546 28.144 28.738 -0.080 0.000 0.900 24 Q HN 0.566 nan 8.270 nan 0.000 0.436 25 L N 0.328 121.486 121.223 -0.107 0.000 2.056 25 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 25 L C 1.809 178.601 176.870 -0.130 0.000 1.078 25 L CA 1.550 56.331 54.840 -0.099 0.000 0.749 25 L CB -0.481 41.542 42.059 -0.061 0.000 0.901 25 L HN 0.224 nan 8.230 nan 0.000 0.433 26 I N -0.034 120.458 120.570 -0.129 0.000 2.208 26 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 26 I C 2.545 178.475 176.117 -0.312 0.000 1.097 26 I CA 1.675 62.901 61.300 -0.124 0.000 1.363 26 I CB -1.152 36.833 38.000 -0.024 0.000 1.051 26 I HN 0.527 nan 8.210 nan 0.000 0.413 27 E N 0.684 120.496 120.200 -0.645 0.000 2.085 27 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 27 E C 2.177 178.434 176.600 -0.572 0.000 0.994 27 E CA 1.317 56.958 56.400 -1.264 0.000 0.801 27 E CB 0.054 29.050 29.700 -1.173 0.000 0.743 27 E HN 0.539 nan 8.360 nan 0.000 0.453 28 Q N -0.125 119.484 119.800 -0.319 0.000 2.050 28 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 28 Q C 2.167 178.127 176.000 -0.066 0.000 0.980 28 Q CA 1.302 57.008 55.803 -0.162 0.000 0.840 28 Q CB -0.023 28.648 28.738 -0.112 0.000 0.898 28 Q HN 0.261 nan 8.270 nan 0.000 0.424 29 E N 0.123 120.299 120.200 -0.040 0.000 2.150 29 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 29 E C 1.935 178.611 176.600 0.126 0.000 0.985 29 E CA 0.796 57.243 56.400 0.079 0.000 0.814 29 E CB -0.040 29.640 29.700 -0.034 0.000 0.752 29 E HN 0.360 nan 8.360 nan 0.000 0.466 30 M N 0.546 120.172 119.600 0.044 0.000 2.123 30 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 30 M C 1.983 178.359 176.300 0.126 0.000 1.069 30 M CA 1.341 56.716 55.300 0.124 0.000 1.133 30 M CB -0.591 32.176 32.600 0.278 0.000 1.356 30 M HN -0.009 nan 8.290 nan 0.000 0.415 31 K N -0.418 120.023 120.400 0.069 0.000 2.148 31 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 31 K C 2.023 178.663 176.600 0.066 0.000 1.050 31 K CA 1.045 57.373 56.287 0.069 0.000 0.942 31 K CB -0.144 32.367 32.500 0.019 0.000 0.724 31 K HN 0.152 nan 8.250 nan 0.000 0.446 32 Q N 1.029 120.850 119.800 0.035 0.000 2.167 32 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 32 Q C 1.776 177.730 176.000 -0.076 0.000 0.970 32 Q CA 1.599 57.369 55.803 -0.055 0.000 0.855 32 Q CB -0.135 28.549 28.738 -0.090 0.000 0.911 32 Q HN 0.287 nan 8.270 nan 0.000 0.438 33 A N 0.051 122.924 122.820 0.088 0.000 1.930 33 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 33 A C 2.245 179.889 177.584 0.099 0.000 1.175 33 A CA 1.507 53.626 52.037 0.138 0.000 0.627 33 A CB -0.963 18.179 19.000 0.237 0.000 0.815 33 A HN 0.481 nan 8.150 nan 0.000 0.443 34 A N -1.375 121.506 122.820 0.101 0.000 1.930 34 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 34 A C 2.097 179.729 177.584 0.081 0.000 1.175 34 A CA 1.598 53.684 52.037 0.081 0.000 0.627 34 A CB -0.734 18.315 19.000 0.081 0.000 0.815 34 A HN 0.738 nan 8.150 nan 0.000 0.443 35 Y N 0.916 121.199 120.300 -0.028 0.000 2.109 35 Y HA -0.166 4.383 4.550 -0.001 0.000 0.285 35 Y C 2.140 178.017 175.900 -0.039 0.000 1.131 35 Y CA 2.182 60.259 58.100 -0.038 0.000 1.121 35 Y CB -0.415 38.008 38.460 -0.061 0.000 0.987 35 Y HN 0.437 nan 8.280 nan 0.000 0.495 36 E N -0.342 119.983 120.200 0.209 0.000 2.331 36 E HA -0.172 4.178 4.350 -0.001 0.000 0.199 36 E C 2.076 178.689 176.600 0.021 0.000 1.008 36 E CA 1.210 57.672 56.400 0.103 0.000 0.843 36 E CB -0.241 29.500 29.700 0.068 0.000 0.761 36 E HN 0.593 nan 8.360 nan 0.000 0.507 37 S N -1.008 114.703 115.700 0.018 0.000 2.528 37 S HA 0.155 4.625 4.470 -0.001 0.000 0.219 37 S C 1.608 176.196 174.600 -0.019 0.000 0.985 37 S CA 0.385 58.602 58.200 0.028 0.000 0.914 37 S CB 0.595 63.823 63.200 0.047 0.000 0.776 37 S HN 0.335 nan 8.310 nan 0.000 0.526 38 G N 0.659 109.403 108.800 -0.094 0.000 2.157 38 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.239 38 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.239 38 G C 0.243 175.093 174.900 -0.084 0.000 0.982 38 G CA -0.049 44.978 45.100 -0.122 0.000 0.650 38 G HN 1.198 nan 8.290 nan 0.000 0.527 39 A N -0.289 122.499 122.820 -0.054 0.000 2.287 39 A HA 0.768 5.088 4.320 -0.001 0.000 0.273 39 A C 0.567 178.135 177.584 -0.028 0.000 1.091 39 A CA 0.830 52.851 52.037 -0.026 0.000 0.817 39 A CB 0.606 19.604 19.000 -0.004 0.000 1.069 39 A HN 0.756 nan 8.150 nan 0.000 0.492 40 T N 2.106 116.652 114.554 -0.014 0.000 2.756 40 T HA 0.440 4.790 4.350 -0.001 0.000 0.290 40 T C 0.013 174.717 174.700 0.006 0.000 0.985 40 T CA 0.090 62.187 62.100 -0.006 0.000 0.955 40 T CB 0.079 68.943 68.868 -0.007 0.000 0.930 40 T HN 0.406 nan 8.240 nan 0.000 0.451 41 I N 3.599 124.181 120.570 0.020 0.000 2.471 41 I HA 0.084 4.254 4.170 -0.001 0.000 0.286 41 I C 1.268 177.396 176.117 0.018 0.000 1.079 41 I CA -0.207 61.109 61.300 0.026 0.000 1.398 41 I CB 1.031 39.059 38.000 0.046 0.000 1.403 41 I HN 0.449 nan 8.210 nan 0.000 0.530 42 V N 4.070 123.990 119.914 0.010 0.000 2.492 42 V HA 0.032 4.152 4.120 -0.001 0.000 0.241 42 V C 0.823 176.923 176.094 0.010 0.000 1.041 42 V CA 1.261 63.564 62.300 0.005 0.000 1.057 42 V CB 0.350 32.169 31.823 -0.006 0.000 0.711 42 V HN 0.898 nan 8.190 nan 0.000 0.468 43 T N -1.196 113.364 114.554 0.011 0.000 2.718 43 T HA 0.569 4.918 4.350 -0.001 0.000 0.306 43 T C -1.674 173.041 174.700 0.025 0.000 1.485 43 T CA 0.234 62.344 62.100 0.017 0.000 0.997 43 T CB 1.875 70.746 68.868 0.005 0.000 1.504 43 T HN 0.527 nan 8.240 nan 0.000 0.497 44 S N 0.365 116.088 115.700 0.038 0.000 2.547 44 S HA 0.717 5.186 4.470 -0.001 0.000 0.270 44 S C -1.196 173.424 174.600 0.034 0.000 1.150 44 S CA -0.547 57.685 58.200 0.052 0.000 0.850 44 S CB 1.755 65.077 63.200 0.202 0.000 1.118 44 S HN 0.958 nan 8.310 nan 0.000 0.461 45 T N 1.966 116.454 114.554 -0.110 0.000 3.109 45 T HA 0.649 4.998 4.350 -0.001 0.000 0.311 45 T C -1.936 172.486 174.700 -0.464 0.000 1.011 45 T CA -0.388 61.619 62.100 -0.155 0.000 1.026 45 T CB 0.226 69.050 68.868 -0.073 0.000 1.047 45 T HN 0.520 nan 8.240 nan 0.000 0.448 46 F N 3.984 123.702 119.950 -0.386 0.000 2.546 46 F HA 0.684 5.210 4.527 -0.001 0.000 0.320 46 F C 0.590 176.003 175.800 -0.646 0.000 1.076 46 F CA -0.795 56.993 58.000 -0.354 0.000 0.928 46 F CB 1.876 40.763 39.000 -0.187 0.000 1.189 46 F HN 0.496 nan 8.300 nan 0.000 0.465 47 H N 0.699 119.851 119.070 0.136 0.000 2.974 47 H HA 0.386 4.941 4.556 -0.001 0.000 0.366 47 H C -1.064 174.330 175.328 0.110 0.000 1.155 47 H CA -1.058 55.049 56.048 0.099 0.000 1.186 47 H CB 2.377 32.177 29.762 0.063 0.000 1.799 47 H HN 0.633 nan 8.280 nan 0.000 0.541 48 R N 1.587 122.210 120.500 0.205 0.000 2.346 48 R HA 0.437 4.776 4.340 -0.001 0.000 0.311 48 R C -0.977 175.422 176.300 0.166 0.000 0.983 48 R CA -0.618 55.578 56.100 0.160 0.000 0.880 48 R CB 1.168 31.530 30.300 0.104 0.000 1.100 48 R HN 0.255 nan 8.270 nan 0.000 0.453 49 F N 3.977 123.929 119.950 0.005 0.000 2.384 49 F HA 0.336 4.862 4.527 -0.001 0.000 0.338 49 F C -0.859 174.920 175.800 -0.035 0.000 1.103 49 F CA -0.900 57.083 58.000 -0.030 0.000 1.157 49 F CB 0.891 39.841 39.000 -0.084 0.000 1.167 49 F HN 0.449 nan 8.300 nan 0.000 0.529 50 L N 6.168 127.085 121.223 -0.509 0.000 2.334 50 L HA 0.527 4.866 4.340 -0.001 0.000 0.273 50 L C -1.688 174.952 176.870 -0.383 0.000 1.013 50 L CA -1.734 52.895 54.840 -0.352 0.000 0.816 50 L CB 0.131 42.006 42.059 -0.307 0.000 1.278 50 L HN 0.406 nan 8.230 nan 0.000 0.431 51 P HA -0.038 nan 4.420 nan 0.000 0.223 51 P C -0.613 176.357 177.300 -0.550 0.000 1.151 51 P CA 1.278 64.115 63.100 -0.438 0.000 0.787 51 P CB 0.213 31.594 31.700 -0.531 0.000 0.788 52 Y N -0.925 119.421 120.300 0.076 0.000 2.562 52 Y HA 0.578 5.128 4.550 -0.001 0.000 0.345 52 Y C 0.585 176.564 175.900 0.133 0.000 1.045 52 Y CA -0.550 57.599 58.100 0.081 0.000 1.028 52 Y CB 1.973 40.464 38.460 0.052 0.000 1.297 52 Y HN 0.124 nan 8.280 nan 0.000 0.463 53 G N 0.213 109.164 108.800 0.251 0.000 2.627 53 G HA2 0.305 4.264 3.960 -0.001 0.000 0.680 53 G HA3 0.305 4.264 3.960 -0.001 0.000 0.680 53 G C -2.455 172.498 174.900 0.088 0.000 1.341 53 G CA -0.987 44.157 45.100 0.073 0.000 0.835 53 G HN 0.622 nan 8.290 nan 0.000 0.643 54 V N 0.858 120.775 119.914 0.005 0.000 2.656 54 V HA 0.871 4.991 4.120 -0.001 0.000 0.307 54 V C 0.320 176.416 176.094 0.005 0.000 1.051 54 V CA -0.217 62.117 62.300 0.056 0.000 0.893 54 V CB 1.958 33.826 31.823 0.075 0.000 0.999 54 V HN 1.379 nan 8.190 nan 0.000 0.426 55 S N 2.280 118.014 115.700 0.056 0.000 2.526 55 S HA 0.943 5.412 4.470 -0.001 0.000 0.293 55 S C -0.337 174.175 174.600 -0.147 0.000 1.092 55 S CA 0.155 58.351 58.200 -0.006 0.000 0.980 55 S CB 1.721 64.996 63.200 0.126 0.000 1.048 55 S HN 1.396 nan 8.310 nan 0.000 0.483 56 G N 1.080 109.616 108.800 -0.441 0.000 2.702 56 G HA2 0.559 4.519 3.960 -0.001 0.000 0.296 56 G HA3 0.559 4.519 3.960 -0.001 0.000 0.296 56 G C -1.988 172.397 174.900 -0.859 0.000 1.463 56 G CA -0.318 44.143 45.100 -1.065 0.000 0.890 56 G HN 1.134 nan 8.290 nan 0.000 0.534 57 V N 1.405 120.803 119.914 -0.859 0.000 2.686 57 V HA 0.733 4.853 4.120 -0.001 0.000 0.306 57 V C -1.163 174.753 176.094 -0.298 0.000 1.065 57 V CA -0.615 61.431 62.300 -0.424 0.000 0.894 57 V CB 1.905 33.571 31.823 -0.262 0.000 1.004 57 V HN 0.767 nan 8.190 nan 0.000 0.424 58 V N 7.382 127.231 119.914 -0.109 0.000 2.334 58 V HA 0.426 4.546 4.120 -0.001 0.000 0.281 58 V C -0.021 176.077 176.094 0.006 0.000 1.016 58 V CA -0.576 61.728 62.300 0.007 0.000 0.832 58 V CB 1.655 33.534 31.823 0.094 0.000 0.999 58 V HN 0.694 nan 8.190 nan 0.000 0.439 59 V N 7.228 127.138 119.914 -0.006 0.000 2.488 59 V HA 0.431 4.551 4.120 -0.001 0.000 0.277 59 V C 0.268 176.356 176.094 -0.008 0.000 1.046 59 V CA -0.001 62.292 62.300 -0.012 0.000 0.986 59 V CB 0.860 32.665 31.823 -0.029 0.000 0.989 59 V HN 0.800 nan 8.190 nan 0.000 0.475 60 I N 1.299 121.855 120.570 -0.024 0.000 3.436 60 I HA 0.631 4.800 4.170 -0.001 0.000 0.300 60 I C 0.448 176.542 176.117 -0.039 0.000 1.131 60 I CA -0.900 60.386 61.300 -0.023 0.000 1.001 60 I CB 1.837 39.825 38.000 -0.019 0.000 1.305 60 I HN 0.417 nan 8.210 nan 0.000 0.494 61 S N 1.221 116.906 115.700 -0.026 0.000 2.670 61 S HA 0.012 4.481 4.470 -0.001 0.000 0.308 61 S C 0.589 175.165 174.600 -0.041 0.000 1.232 61 S CA 0.626 58.812 58.200 -0.024 0.000 1.126 61 S CB -1.121 62.074 63.200 -0.008 0.000 0.897 61 S HN 0.810 nan 8.310 nan 0.000 0.508 62 E N 0.888 121.054 120.200 -0.057 0.000 3.065 62 E HA -0.301 4.049 4.350 -0.001 0.000 0.277 62 E C 0.064 176.538 176.600 -0.209 0.000 1.008 62 E CA 0.788 57.137 56.400 -0.086 0.000 0.864 62 E CB -1.670 28.016 29.700 -0.024 0.000 1.439 62 E HN 0.760 nan 8.360 nan 0.000 0.445 63 A N -0.034 122.637 122.820 -0.248 0.000 2.594 63 A HA 0.792 5.111 4.320 -0.001 0.000 0.307 63 A C -1.073 176.336 177.584 -0.292 0.000 1.203 63 A CA -0.279 51.455 52.037 -0.506 0.000 0.644 63 A CB 1.325 20.124 19.000 -0.336 0.000 1.349 63 A HN 0.343 nan 8.150 nan 0.000 0.510 64 H N -1.266 117.603 119.070 -0.335 0.000 3.037 64 H HA 0.648 5.204 4.556 -0.001 0.000 0.336 64 H C -2.299 172.971 175.328 -0.096 0.000 1.323 64 H CA -0.896 55.037 56.048 -0.192 0.000 1.159 64 H CB 0.651 30.281 29.762 -0.219 0.000 1.882 64 H HN 0.623 nan 8.280 nan 0.000 0.535 65 L N 2.279 123.550 121.223 0.079 0.000 2.381 65 L HA 0.515 4.855 4.340 -0.001 0.000 0.274 65 L C -0.247 176.657 176.870 0.057 0.000 0.988 65 L CA -0.668 54.203 54.840 0.052 0.000 0.824 65 L CB 2.148 44.225 42.059 0.031 0.000 1.263 65 L HN 0.927 nan 8.230 nan 0.000 0.410 66 T N 0.673 115.253 114.554 0.044 0.000 2.906 66 T HA 0.796 5.146 4.350 -0.001 0.000 0.295 66 T C -0.761 173.805 174.700 -0.222 0.000 1.075 66 T CA -0.738 61.291 62.100 -0.119 0.000 1.005 66 T CB 2.722 71.544 68.868 -0.076 0.000 1.136 66 T HN 0.535 nan 8.240 nan 0.000 0.498 67 I N 0.935 121.238 120.570 -0.444 0.000 2.752 67 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 67 I C -1.684 174.029 176.117 -0.674 0.000 1.219 67 I CA -0.804 60.249 61.300 -0.411 0.000 1.030 67 I CB 1.865 39.740 38.000 -0.209 0.000 1.259 67 I HN 0.826 nan 8.210 nan 0.000 0.423 68 H N 4.896 123.916 119.070 -0.082 0.000 3.018 68 H HA 0.338 4.893 4.556 -0.001 0.000 0.334 68 H C -0.830 174.406 175.328 -0.154 0.000 0.983 68 H CA -0.538 55.415 56.048 -0.159 0.000 1.363 68 H CB 1.918 31.638 29.762 -0.070 0.000 1.668 68 H HN 0.617 nan 8.280 nan 0.000 0.513 69 T N -0.360 114.094 114.554 -0.167 0.000 2.925 69 T HA 0.383 4.733 4.350 -0.001 0.000 0.285 69 T C -0.203 174.409 174.700 -0.145 0.000 1.021 69 T CA -0.789 61.290 62.100 -0.035 0.000 1.042 69 T CB 1.755 70.617 68.868 -0.010 0.000 1.037 69 T HN 0.510 nan 8.240 nan 0.000 0.481 70 W N 2.376 123.785 121.300 0.182 0.000 2.423 70 W HA 0.298 4.957 4.660 -0.001 0.000 0.286 70 W C -2.564 174.051 176.519 0.160 0.000 1.001 70 W CA -2.211 55.283 57.345 0.248 0.000 1.643 70 W CB 1.541 31.298 29.460 0.496 0.000 1.593 70 W HN 0.644 nan 8.180 nan 0.000 0.403 71 P HA -0.271 nan 4.420 nan 0.000 0.216 71 P C 1.698 178.959 177.300 -0.065 0.000 1.150 71 P CA 2.112 65.225 63.100 0.023 0.000 0.843 71 P CB 0.203 31.848 31.700 -0.093 0.000 0.787 72 E N -1.418 118.696 120.200 -0.144 0.000 2.472 72 E HA -0.177 4.173 4.350 -0.001 0.000 0.200 72 E C 0.401 176.770 176.600 -0.385 0.000 1.046 72 E CA 1.300 57.499 56.400 -0.334 0.000 0.871 72 E CB -0.689 28.756 29.700 -0.424 0.000 0.806 72 E HN 0.382 nan 8.360 nan 0.000 0.533 73 Y N -0.702 119.725 120.300 0.211 0.000 2.610 73 Y HA 0.382 4.932 4.550 -0.001 0.000 0.254 73 Y C 1.603 177.645 175.900 0.237 0.000 1.110 73 Y CA -0.319 57.906 58.100 0.207 0.000 1.238 73 Y CB 0.901 39.495 38.460 0.224 0.000 1.322 73 Y HN 0.143 nan 8.280 nan 0.000 0.547 74 G N 0.504 109.501 108.800 0.327 0.000 2.168 74 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.257 74 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.257 74 G C -0.176 174.939 174.900 0.358 0.000 0.997 74 G CA 0.625 45.886 45.100 0.269 0.000 0.708 74 G HN 0.449 nan 8.290 nan 0.000 0.520 75 Y N 0.551 121.048 120.300 0.328 0.000 2.420 75 Y HA 0.685 5.235 4.550 -0.001 0.000 0.334 75 Y C -0.055 176.046 175.900 0.336 0.000 1.094 75 Y CA -0.711 57.568 58.100 0.298 0.000 1.126 75 Y CB 1.801 40.422 38.460 0.269 0.000 1.217 75 Y HN 0.774 nan 8.280 nan 0.000 0.462 76 A N 3.840 126.194 122.820 -0.777 0.000 2.455 76 A HA 0.815 5.134 4.320 -0.001 0.000 0.300 76 A C -1.603 175.439 177.584 -0.903 0.000 1.040 76 A CA -0.419 51.278 52.037 -0.568 0.000 0.697 76 A CB 0.752 19.598 19.000 -0.258 0.000 1.265 76 A HN 1.215 nan 8.150 nan 0.000 0.407 77 A N 2.809 125.384 122.820 -0.408 0.000 2.253 77 A HA 0.701 5.020 4.320 -0.001 0.000 0.316 77 A C -0.447 177.082 177.584 -0.092 0.000 1.327 77 A CA -0.173 51.800 52.037 -0.107 0.000 0.917 77 A CB -0.254 18.942 19.000 0.327 0.000 1.162 77 A HN 0.724 nan 8.150 nan 0.000 0.535 78 I N 1.725 122.183 120.570 -0.187 0.000 2.530 78 I HA 0.386 4.556 4.170 -0.001 0.000 0.297 78 I C -1.028 175.068 176.117 -0.034 0.000 1.011 78 I CA -0.568 60.608 61.300 -0.207 0.000 1.107 78 I CB 2.422 40.116 38.000 -0.509 0.000 1.285 78 I HN 0.575 nan 8.210 nan 0.000 0.436 79 D N 6.033 126.454 120.400 0.035 0.000 2.757 79 D HA 0.529 5.168 4.640 -0.001 0.000 0.249 79 D C -1.035 175.329 176.300 0.106 0.000 1.168 79 D CA -0.209 53.898 54.000 0.179 0.000 0.870 79 D CB 2.022 43.038 40.800 0.360 0.000 1.411 79 D HN 0.246 nan 8.370 nan 0.000 0.525 80 L N 3.023 124.304 121.223 0.096 0.000 2.417 80 L HA 0.425 4.764 4.340 -0.001 0.000 0.259 80 L C -1.140 175.736 176.870 0.010 0.000 1.023 80 L CA -0.837 54.005 54.840 0.004 0.000 0.901 80 L CB 0.566 42.594 42.059 -0.052 0.000 1.227 80 L HN 0.278 nan 8.230 nan 0.000 0.454 81 F N 3.223 122.946 119.950 -0.378 0.000 2.388 81 F HA 0.652 5.179 4.527 -0.001 0.000 0.358 81 F C 0.280 175.886 175.800 -0.323 0.000 1.122 81 F CA -0.773 56.923 58.000 -0.507 0.000 1.056 81 F CB 1.341 39.676 39.000 -1.108 0.000 1.155 81 F HN 0.392 nan 8.300 nan 0.000 0.461 82 T N 2.695 117.411 114.554 0.270 0.000 2.900 82 T HA 0.663 5.013 4.350 -0.001 0.000 0.295 82 T C -1.200 173.615 174.700 0.190 0.000 1.044 82 T CA -0.734 61.470 62.100 0.173 0.000 0.995 82 T CB 1.073 69.976 68.868 0.060 0.000 1.072 82 T HN 0.618 nan 8.240 nan 0.000 0.473 83 C N 1.578 120.963 119.300 0.141 0.000 2.408 83 C HA 1.015 5.475 4.460 -0.001 0.000 0.321 83 C C 0.829 175.864 174.990 0.074 0.000 1.245 83 C CA 0.455 59.546 59.018 0.122 0.000 1.523 83 C CB 0.250 28.070 27.740 0.133 0.000 2.178 83 C HN 1.611 nan 8.230 nan 0.000 0.488 84 G N 3.299 112.141 108.800 0.070 0.000 2.885 84 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.685 84 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.685 84 G C 0.126 175.059 174.900 0.055 0.000 1.216 84 G CA 0.076 45.213 45.100 0.061 0.000 0.790 84 G HN 0.926 nan 8.290 nan 0.000 0.631 85 E N -0.085 120.149 120.200 0.057 0.000 2.409 85 E HA 0.053 4.403 4.350 -0.001 0.000 0.198 85 E C 1.546 178.171 176.600 0.041 0.000 1.024 85 E CA 1.595 58.026 56.400 0.052 0.000 0.861 85 E CB -0.092 29.640 29.700 0.054 0.000 0.788 85 E HN 0.806 nan 8.360 nan 0.000 0.521 86 D N 1.331 121.751 120.400 0.033 0.000 2.323 86 D HA 0.121 4.760 4.640 -0.001 0.000 0.209 86 D C 0.772 177.082 176.300 0.016 0.000 0.973 86 D CA 0.635 54.646 54.000 0.019 0.000 0.874 86 D CB 0.150 40.956 40.800 0.009 0.000 0.930 86 D HN 0.073 nan 8.370 nan 0.000 0.521 87 V N 1.140 121.070 119.914 0.027 0.000 2.384 87 V HA 0.455 4.574 4.120 -0.001 0.000 0.287 87 V C -1.161 174.963 176.094 0.049 0.000 1.020 87 V CA -0.914 61.402 62.300 0.027 0.000 0.850 87 V CB 1.528 33.365 31.823 0.024 0.000 0.987 87 V HN 0.323 nan 8.190 nan 0.000 0.436 88 D N 7.171 127.608 120.400 0.063 0.000 2.441 88 D HA 0.403 5.042 4.640 -0.001 0.000 0.231 88 D C -1.171 175.192 176.300 0.105 0.000 1.073 88 D CA -2.127 51.939 54.000 0.109 0.000 0.850 88 D CB 2.308 43.191 40.800 0.139 0.000 1.062 88 D HN 0.236 nan 8.370 nan 0.000 0.524 89 P HA -0.119 nan 4.420 nan 0.000 0.221 89 P C 0.979 178.232 177.300 -0.079 0.000 1.145 89 P CA 0.813 63.877 63.100 -0.060 0.000 0.795 89 P CB 0.071 31.664 31.700 -0.179 0.000 0.775 90 W N 0.659 122.022 121.300 0.104 0.000 2.519 90 W HA 0.010 4.671 4.660 0.000 0.000 0.266 90 W C 2.310 178.975 176.519 0.244 0.000 1.253 90 W CA 0.385 57.825 57.345 0.158 0.000 1.274 90 W CB -0.364 29.137 29.460 0.067 0.000 1.114 90 W HN -0.121 nan 8.180 nan 0.000 0.596 91 K N 0.007 120.604 120.400 0.330 0.000 2.103 91 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 91 K C 2.128 178.871 176.600 0.239 0.000 1.052 91 K CA 1.308 57.749 56.287 0.256 0.000 0.945 91 K CB -1.047 31.552 32.500 0.165 0.000 0.722 91 K HN 0.143 nan 8.250 nan 0.000 0.443 92 A N 1.000 123.939 122.820 0.199 0.000 1.902 92 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 92 A C 2.094 179.810 177.584 0.219 0.000 1.181 92 A CA 1.194 53.339 52.037 0.181 0.000 0.623 92 A CB -0.709 18.359 19.000 0.113 0.000 0.818 92 A HN 0.311 nan 8.150 nan 0.000 0.443 93 F N 1.181 121.192 119.950 0.102 0.000 2.069 93 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 93 F C 2.208 178.154 175.800 0.243 0.000 1.113 93 F CA 2.232 60.327 58.000 0.158 0.000 1.214 93 F CB -0.197 38.849 39.000 0.077 0.000 0.978 93 F HN 0.217 nan 8.300 nan 0.000 0.474 94 E N -0.212 120.076 120.200 0.147 0.000 2.070 94 E HA -0.315 4.034 4.350 -0.001 0.000 0.197 94 E C 2.162 178.752 176.600 -0.017 0.000 1.004 94 E CA 1.961 58.369 56.400 0.013 0.000 0.805 94 E CB -1.098 28.730 29.700 0.214 0.000 0.744 94 E HN 0.626 nan 8.360 nan 0.000 0.451 95 H N 0.544 119.617 119.070 0.006 0.000 2.353 95 H HA -0.006 4.549 4.556 -0.001 0.000 0.300 95 H C 2.178 177.500 175.328 -0.010 0.000 1.090 95 H CA 1.403 57.456 56.048 0.008 0.000 1.327 95 H CB -0.245 29.543 29.762 0.043 0.000 1.383 95 H HN 0.031 nan 8.280 nan 0.000 0.508 96 L N -0.009 121.187 121.223 -0.045 0.000 2.072 96 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 96 L C 2.679 179.585 176.870 0.060 0.000 1.079 96 L CA 1.167 55.987 54.840 -0.034 0.000 0.752 96 L CB -0.437 41.634 42.059 0.021 0.000 0.906 96 L HN 0.197 nan 8.230 nan 0.000 0.436 97 K N 1.451 121.797 120.400 -0.091 0.000 2.063 97 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 97 K C 2.258 178.737 176.600 -0.202 0.000 1.048 97 K CA 2.251 58.347 56.287 -0.318 0.000 0.928 97 K CB -0.080 31.974 32.500 -0.743 0.000 0.713 97 K HN 0.245 nan 8.250 nan 0.000 0.442 98 K N 0.487 120.777 120.400 -0.183 0.000 2.025 98 K HA 0.039 4.359 4.320 -0.001 0.000 0.207 98 K C 2.331 178.846 176.600 -0.142 0.000 1.049 98 K CA 1.597 57.800 56.287 -0.140 0.000 0.933 98 K CB -1.132 31.301 32.500 -0.113 0.000 0.714 98 K HN 0.393 nan 8.250 nan 0.000 0.438 99 A N 0.323 123.016 122.820 -0.213 0.000 1.902 99 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 99 A C 2.253 179.787 177.584 -0.082 0.000 1.181 99 A CA 1.644 53.565 52.037 -0.192 0.000 0.623 99 A CB -0.188 18.630 19.000 -0.303 0.000 0.818 99 A HN 0.355 nan 8.150 nan 0.000 0.443 100 L N -1.322 119.887 121.223 -0.023 0.000 2.509 100 L HA 0.131 4.470 4.340 -0.001 0.000 0.222 100 L C 0.531 177.413 176.870 0.020 0.000 1.123 100 L CA 0.837 55.700 54.840 0.038 0.000 0.856 100 L CB -0.445 41.716 42.059 0.170 0.000 0.985 100 L HN 0.411 nan 8.230 nan 0.000 0.456 101 K N -0.598 119.785 120.400 -0.028 0.000 3.150 101 K HA -0.190 4.129 4.320 -0.001 0.000 0.267 101 K C 0.382 176.960 176.600 -0.037 0.000 1.028 101 K CA 0.416 56.679 56.287 -0.039 0.000 0.753 101 K CB -2.011 30.478 32.500 -0.018 0.000 1.288 101 K HN 0.303 nan 8.250 nan 0.000 0.473 102 A N 1.089 123.852 122.820 -0.096 0.000 2.462 102 A HA 0.125 4.444 4.320 -0.001 0.000 0.243 102 A C 0.945 178.476 177.584 -0.088 0.000 1.076 102 A CA 0.079 52.046 52.037 -0.117 0.000 0.773 102 A CB 0.339 19.092 19.000 -0.413 0.000 1.010 102 A HN 0.409 nan 8.150 nan 0.000 0.493 103 K N 0.109 120.507 120.400 -0.003 0.000 2.354 103 K HA 0.137 4.457 4.320 -0.001 0.000 0.194 103 K C 0.531 177.157 176.600 0.044 0.000 1.038 103 K CA 0.401 56.698 56.287 0.016 0.000 1.052 103 K CB 0.441 32.964 32.500 0.038 0.000 0.861 103 K HN 0.677 nan 8.250 nan 0.000 0.535 104 R N 0.929 121.482 120.500 0.088 0.000 2.515 104 R HA 0.230 4.570 4.340 -0.001 0.000 0.278 104 R C -1.780 174.666 176.300 0.243 0.000 1.107 104 R CA -0.593 55.609 56.100 0.170 0.000 0.945 104 R CB 1.701 32.126 30.300 0.208 0.000 1.219 104 R HN -0.043 nan 8.270 nan 0.000 0.434 105 V N 0.148 120.179 119.914 0.195 0.000 2.876 105 V HA 0.649 4.768 4.120 -0.001 0.000 0.312 105 V C -1.312 174.962 176.094 0.301 0.000 1.085 105 V CA -0.721 61.693 62.300 0.190 0.000 0.945 105 V CB 1.979 33.831 31.823 0.048 0.000 1.017 105 V HN 0.857 nan 8.190 nan 0.000 0.428 106 H N 2.408 121.627 119.070 0.248 0.000 2.609 106 H HA 0.812 5.368 4.556 -0.001 0.000 0.344 106 H C -1.917 173.506 175.328 0.159 0.000 1.040 106 H CA -0.323 55.852 56.048 0.211 0.000 1.216 106 H CB 2.141 32.063 29.762 0.267 0.000 1.529 106 H HN 0.723 nan 8.280 nan 0.000 0.519 107 V N 5.514 125.360 119.914 -0.114 0.000 2.709 107 V HA 0.329 4.448 4.120 -0.001 0.000 0.308 107 V C -0.332 175.706 176.094 -0.094 0.000 1.062 107 V CA -0.849 61.431 62.300 -0.033 0.000 0.901 107 V CB 1.992 33.759 31.823 -0.093 0.000 1.003 107 V HN 0.493 nan 8.190 nan 0.000 0.425 108 V N 3.263 123.131 119.914 -0.076 0.000 2.448 108 V HA 0.467 4.587 4.120 -0.001 0.000 0.295 108 V C -0.173 175.742 176.094 -0.298 0.000 1.025 108 V CA -0.520 61.677 62.300 -0.171 0.000 0.859 108 V CB 1.807 33.511 31.823 -0.199 0.000 0.988 108 V HN 1.000 nan 8.190 nan 0.000 0.431 109 E N 3.554 123.612 120.200 -0.236 0.000 2.134 109 E HA 0.456 4.805 4.350 -0.001 0.000 0.278 109 E C -1.016 175.421 176.600 -0.271 0.000 0.959 109 E CA -0.543 55.740 56.400 -0.194 0.000 0.783 109 E CB 0.802 30.531 29.700 0.049 0.000 1.095 109 E HN 0.806 nan 8.360 nan 0.000 0.399 110 H N 2.393 121.391 119.070 -0.121 0.000 2.499 110 H HA 0.261 4.817 4.556 -0.000 0.000 0.340 110 H C -0.627 174.627 175.328 -0.123 0.000 1.148 110 H CA -0.810 55.165 56.048 -0.121 0.000 1.215 110 H CB 1.438 31.098 29.762 -0.171 0.000 1.529 110 H HN 0.445 nan 8.280 nan 0.000 0.510 111 E N 2.838 123.060 120.200 0.037 0.000 2.146 111 E HA 0.222 4.571 4.350 -0.001 0.000 0.282 111 E C -0.333 176.211 176.600 -0.093 0.000 0.989 111 E CA -0.905 55.459 56.400 -0.060 0.000 0.799 111 E CB 1.026 30.689 29.700 -0.062 0.000 1.088 111 E HN 0.212 nan 8.360 nan 0.000 0.397 112 R N 1.215 121.608 120.500 -0.178 0.000 2.294 112 R HA 0.335 4.675 4.340 -0.001 0.000 0.319 112 R C 0.357 176.593 176.300 -0.107 0.000 0.984 112 R CA -0.702 55.298 56.100 -0.168 0.000 0.861 112 R CB 1.069 31.146 30.300 -0.371 0.000 1.104 112 R HN 0.869 nan 8.270 nan 0.000 0.451 113 G N 3.373 112.140 108.800 -0.055 0.000 2.385 113 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.294 113 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.294 113 G C -0.029 174.800 174.900 -0.118 0.000 1.070 113 G CA -0.221 44.857 45.100 -0.038 0.000 1.172 113 G HN 0.541 nan 8.290 nan 0.000 0.516 114 R N -0.569 119.867 120.500 -0.107 0.000 2.570 114 R HA 0.188 4.527 4.340 -0.001 0.000 0.277 114 R C 1.309 177.578 176.300 -0.052 0.000 1.039 114 R CA -0.202 55.811 56.100 -0.145 0.000 1.065 114 R CB 0.258 30.520 30.300 -0.063 0.000 0.964 114 R HN 0.411 nan 8.270 nan 0.000 0.428 115 Y N 1.469 121.779 120.300 0.016 0.000 2.207 115 Y HA -0.254 4.296 4.550 -0.001 0.000 0.287 115 Y C 2.061 177.969 175.900 0.013 0.000 1.156 115 Y CA 1.651 59.760 58.100 0.015 0.000 1.182 115 Y CB -0.425 38.043 38.460 0.014 0.000 0.979 115 Y HN 0.675 nan 8.280 nan 0.000 0.521 116 D N -0.572 119.924 120.400 0.161 0.000 2.350 116 D HA -0.124 4.515 4.640 -0.001 0.000 0.216 116 D C 1.242 177.581 176.300 0.065 0.000 0.968 116 D CA 0.942 54.999 54.000 0.095 0.000 0.894 116 D CB -0.162 40.678 40.800 0.067 0.000 0.909 116 D HN 0.336 nan 8.370 nan 0.000 0.520 117 E N -0.254 119.982 120.200 0.061 0.000 2.290 117 E HA 0.097 4.446 4.350 -0.001 0.000 0.197 117 E C 1.193 177.823 176.600 0.051 0.000 0.948 117 E CA -0.252 56.173 56.400 0.042 0.000 0.895 117 E CB 0.691 30.406 29.700 0.025 0.000 0.865 117 E HN 0.254 nan 8.360 nan 0.000 0.486 118 I N 0.000 120.615 120.570 0.074 0.000 2.984 118 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 118 I CA 0.000 61.349 61.300 0.081 0.000 1.566 118 I CB 0.000 38.075 38.000 0.125 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494