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 1hl5_1_M DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.754 174.700 0.090 0.000 1.109 2 T CA 0.000 nan 62.100 nan 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 K N -0.133 120.316 120.400 0.081 0.000 2.426 3 K HA 0.886 5.206 4.320 0.000 0.000 0.251 3 K C -0.739 175.905 176.600 0.073 0.000 0.941 3 K CA -0.713 55.639 56.287 0.109 0.000 0.808 3 K CB 2.425 34.990 32.500 0.108 0.000 1.265 3 K HN 1.071 nan 8.250 nan 0.000 0.432 4 A N 1.103 123.987 122.820 0.106 0.000 2.569 4 A HA 0.870 5.190 4.320 0.000 0.000 0.290 4 A C -1.667 176.008 177.584 0.151 0.000 1.136 4 A CA -0.735 51.333 52.037 0.051 0.000 0.710 4 A CB 1.997 20.928 19.000 -0.115 0.000 1.303 4 A HN 0.411 nan 8.150 nan 0.000 0.413 5 V N -1.044 118.933 119.914 0.105 0.000 3.120 5 V HA 0.671 4.791 4.120 0.000 0.000 0.303 5 V C -1.568 174.590 176.094 0.107 0.000 1.238 5 V CA -0.226 62.140 62.300 0.110 0.000 1.008 5 V CB 1.800 33.628 31.823 0.008 0.000 1.064 5 V HN 1.796 nan 8.190 nan 0.000 0.434 6 C N 5.179 124.548 119.300 0.114 0.000 2.551 6 C HA 0.777 5.237 4.460 0.000 0.000 0.332 6 C C -0.968 174.039 174.990 0.029 0.000 1.139 6 C CA -0.309 58.761 59.018 0.086 0.000 1.328 6 C CB 0.890 28.740 27.740 0.182 0.000 1.903 6 C HN 0.830 nan 8.230 nan 0.000 0.459 7 V N 7.126 127.044 119.914 0.006 0.000 2.350 7 V HA 0.411 4.531 4.120 0.000 0.000 0.276 7 V C -0.306 175.783 176.094 -0.008 0.000 1.028 7 V CA -0.281 62.014 62.300 -0.008 0.000 0.860 7 V CB 1.048 32.863 31.823 -0.014 0.000 0.990 7 V HN 0.690 nan 8.190 nan 0.000 0.453 8 L N 6.502 127.721 121.223 -0.008 0.000 2.276 8 L HA 0.567 4.907 4.340 0.000 0.000 0.286 8 L C 0.165 177.022 176.870 -0.023 0.000 1.061 8 L CA 0.368 55.200 54.840 -0.013 0.000 0.807 8 L CB 0.746 42.805 42.059 0.000 0.000 1.177 8 L HN 0.565 nan 8.230 nan 0.000 0.429 9 K N 1.083 121.466 120.400 -0.029 0.000 2.512 9 K HA 0.874 5.194 4.320 0.000 0.000 0.263 9 K C -0.326 176.253 176.600 -0.035 0.000 0.966 9 K CA -0.795 55.474 56.287 -0.029 0.000 0.851 9 K CB 2.584 35.069 32.500 -0.024 0.000 1.395 9 K HN 0.695 nan 8.250 nan 0.000 0.440 10 G N -0.261 108.519 108.800 -0.032 0.000 2.911 10 G HA2 0.178 4.138 3.960 0.000 0.000 0.299 10 G HA3 0.178 4.138 3.960 0.000 0.000 0.299 10 G C -0.779 174.108 174.900 -0.023 0.000 1.283 10 G CA -0.424 44.657 45.100 -0.032 0.000 0.805 10 G HN 0.511 nan 8.290 nan 0.000 0.548 11 D N -0.327 120.062 120.400 -0.019 0.000 2.350 11 D HA 0.188 4.828 4.640 0.000 0.000 0.213 11 D C 1.386 177.679 176.300 -0.011 0.000 1.031 11 D CA 0.837 54.830 54.000 -0.013 0.000 0.861 11 D CB 0.848 41.642 40.800 -0.009 0.000 0.926 11 D HN 0.414 nan 8.370 nan 0.000 0.520 12 G N 0.976 109.768 108.800 -0.014 0.000 3.008 12 G HA2 0.329 4.289 3.960 0.000 0.000 0.181 12 G HA3 0.329 4.289 3.960 0.000 0.000 0.181 12 G C -1.699 173.191 174.900 -0.016 0.000 1.309 12 G CA -0.505 44.588 45.100 -0.012 0.000 1.009 12 G HN -0.106 nan 8.290 nan 0.000 0.584 13 P HA 0.177 nan 4.420 nan 0.000 0.255 13 P C 0.075 177.356 177.300 -0.031 0.000 1.248 13 P CA -0.015 63.072 63.100 -0.021 0.000 0.807 13 P CB 0.319 32.008 31.700 -0.018 0.000 1.150 14 V N 2.861 122.751 119.914 -0.039 0.000 2.455 14 V HA 0.184 4.304 4.120 0.000 0.000 0.273 14 V C 0.438 176.505 176.094 -0.045 0.000 1.045 14 V CA 0.198 62.465 62.300 -0.054 0.000 0.976 14 V CB 0.165 31.945 31.823 -0.072 0.000 0.993 14 V HN 0.287 nan 8.190 nan 0.000 0.475 15 Q N 3.942 123.715 119.800 -0.044 0.000 2.472 15 Q HA 0.837 5.177 4.340 0.000 0.000 0.281 15 Q C -0.521 175.458 176.000 -0.035 0.000 0.997 15 Q CA -0.847 54.935 55.803 -0.035 0.000 0.828 15 Q CB 2.683 31.404 28.738 -0.028 0.000 1.443 15 Q HN 0.789 nan 8.270 nan 0.000 0.390 16 G N 0.580 109.363 108.800 -0.029 0.000 2.430 16 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 16 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 16 G C -1.835 173.046 174.900 -0.032 0.000 1.330 16 G CA -0.818 44.262 45.100 -0.033 0.000 0.813 16 G HN 0.556 nan 8.290 nan 0.000 0.487 17 I N 0.614 121.154 120.570 -0.051 0.000 2.569 17 I HA 0.452 4.622 4.170 0.000 0.000 0.290 17 I C -1.026 175.015 176.117 -0.127 0.000 1.088 17 I CA -0.814 60.444 61.300 -0.071 0.000 1.047 17 I CB 2.142 40.096 38.000 -0.077 0.000 1.237 17 I HN 0.172 nan 8.210 nan 0.000 0.421 18 I N 4.841 125.328 120.570 -0.138 0.000 2.498 18 I HA 0.364 4.534 4.170 0.000 0.000 0.290 18 I C -0.570 175.308 176.117 -0.400 0.000 1.032 18 I CA -0.693 60.442 61.300 -0.275 0.000 1.073 18 I CB 1.755 39.666 38.000 -0.149 0.000 1.251 18 I HN 0.586 nan 8.210 nan 0.000 0.426 19 N N 5.507 123.744 118.700 -0.771 0.000 2.405 19 N HA 0.669 5.409 4.740 0.000 0.000 0.299 19 N C -1.319 173.660 175.510 -0.884 0.000 1.075 19 N CA -0.342 52.188 53.050 -0.866 0.000 0.884 19 N CB 1.600 39.078 38.487 -1.682 0.000 1.194 19 N HN 0.225 nan 8.380 nan 0.000 0.491 20 F N 0.263 120.044 119.950 -0.282 0.000 2.532 20 F HA 0.463 4.990 4.527 -0.000 0.000 0.321 20 F C 0.142 176.014 175.800 0.120 0.000 1.089 20 F CA -0.770 57.222 58.000 -0.014 0.000 0.926 20 F CB 1.926 40.931 39.000 0.008 0.000 1.168 20 F HN 0.356 nan 8.300 nan 0.000 0.459 21 E N 2.105 122.575 120.200 0.450 0.000 2.290 21 E HA 0.330 4.680 4.350 0.000 0.000 0.274 21 E C -1.771 174.981 176.600 0.253 0.000 0.889 21 E CA -0.696 55.917 56.400 0.355 0.000 0.760 21 E CB 1.963 31.922 29.700 0.431 0.000 1.206 21 E HN 0.718 nan 8.360 nan 0.000 0.419 22 Q N 4.390 124.296 119.800 0.176 0.000 2.303 22 Q HA 0.271 4.611 4.340 0.000 0.000 0.267 22 Q C -0.201 175.854 176.000 0.092 0.000 1.011 22 Q CA -0.399 55.481 55.803 0.128 0.000 0.740 22 Q CB 1.163 29.970 28.738 0.115 0.000 1.250 22 Q HN 0.562 nan 8.270 nan 0.000 0.458 23 K N 1.552 121.997 120.400 0.074 0.000 2.062 23 K HA 0.034 4.354 4.320 0.000 0.000 0.205 23 K C 0.648 177.273 176.600 0.043 0.000 1.051 23 K CA 1.503 57.822 56.287 0.053 0.000 0.941 23 K CB 0.268 32.792 32.500 0.039 0.000 0.719 23 K HN 0.693 nan 8.250 nan 0.000 0.440 24 E N -1.060 119.165 120.200 0.042 0.000 0.000 24 E HA 0.433 4.783 4.350 0.000 0.000 0.000 24 E C 0.504 177.124 176.600 0.032 0.000 0.000 24 E CA 0.019 nan 56.400 nan 0.000 0.000 24 E CB -0.706 nan 29.700 nan 0.000 0.000 24 E HN 0.015 nan 8.360 nan 0.000 0.000 25 S N -1.331 114.383 115.700 0.024 0.000 2.413 25 S HA -0.050 4.420 4.470 0.000 0.000 0.237 25 S C 1.539 176.148 174.600 0.015 0.000 1.044 25 S CA 3.361 61.572 58.200 0.019 0.000 1.024 25 S CB -0.682 nan 63.200 nan 0.000 0.829 25 S HN 2.064 nan 8.310 nan 0.000 0.475 26 N N 0.314 119.022 118.700 0.014 0.000 2.553 26 N HA 0.552 5.292 4.740 0.000 0.000 0.298 26 N C 0.176 175.698 175.510 0.020 0.000 1.596 26 N CA 0.221 53.275 53.050 0.007 0.000 0.910 26 N CB 0.303 nan 38.487 nan 0.000 1.336 26 N HN 0.712 nan 8.380 nan 0.000 0.497 27 G N 0.140 108.961 108.800 0.035 0.000 2.552 27 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 27 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 27 G C -2.973 171.964 174.900 0.062 0.000 1.217 27 G CA -1.649 43.476 45.100 0.043 0.000 0.989 27 G HN 0.217 nan 8.290 nan 0.000 0.490 28 P HA 0.281 nan 4.420 nan 0.000 0.271 28 P C -0.513 176.852 177.300 0.108 0.000 1.218 28 P CA -0.346 62.803 63.100 0.082 0.000 0.780 28 P CB 1.238 32.976 31.700 0.065 0.000 0.901 29 V N 3.860 123.860 119.914 0.144 0.000 2.370 29 V HA 0.236 4.356 4.120 0.000 0.000 0.283 29 V C 0.517 176.738 176.094 0.211 0.000 1.023 29 V CA -0.574 61.846 62.300 0.199 0.000 0.857 29 V CB 1.004 32.974 31.823 0.246 0.000 0.985 29 V HN 0.414 nan 8.190 nan 0.000 0.443 30 K N 3.253 123.794 120.400 0.234 0.000 2.276 30 K HA 0.578 4.898 4.320 0.000 0.000 0.283 30 K C -0.659 176.169 176.600 0.380 0.000 1.044 30 K CA -0.287 56.152 56.287 0.253 0.000 0.944 30 K CB 1.950 34.553 32.500 0.171 0.000 1.012 30 K HN 0.511 nan 8.250 nan 0.000 0.472 31 V N 4.666 124.755 119.914 0.291 0.000 2.577 31 V HA 0.740 4.860 4.120 0.000 0.000 0.303 31 V C -1.974 174.255 176.094 0.225 0.000 1.042 31 V CA -0.432 61.913 62.300 0.075 0.000 0.872 31 V CB 0.595 32.293 31.823 -0.208 0.000 0.998 31 V HN 0.931 nan 8.190 nan 0.000 0.423 32 W N 4.763 125.953 121.300 -0.183 0.000 3.248 32 W HA 0.973 5.633 4.660 -0.000 0.000 0.311 32 W C -0.496 175.954 176.519 -0.115 0.000 1.258 32 W CA -0.176 57.096 57.345 -0.122 0.000 1.191 32 W CB 0.868 30.281 29.460 -0.078 0.000 1.389 32 W HN 1.269 nan 8.180 nan 0.000 0.561 33 G N 0.427 109.192 108.800 -0.058 0.000 2.333 33 G HA2 0.443 4.403 3.960 0.000 0.000 0.288 33 G HA3 0.443 4.403 3.960 0.000 0.000 0.288 33 G C -1.791 173.073 174.900 -0.060 0.000 1.286 33 G CA -0.314 44.693 45.100 -0.155 0.000 0.865 33 G HN 1.062 nan 8.290 nan 0.000 0.506 34 S N -0.768 114.891 115.700 -0.069 0.000 2.557 34 S HA 0.762 5.232 4.470 0.000 0.000 0.291 34 S C -0.822 173.742 174.600 -0.061 0.000 1.116 34 S CA -0.670 57.499 58.200 -0.052 0.000 0.992 34 S CB 0.761 63.945 63.200 -0.028 0.000 1.028 34 S HN 0.651 nan 8.310 nan 0.000 0.484 35 I N 5.067 125.594 120.570 -0.071 0.000 2.436 35 I HA 0.476 4.646 4.170 0.000 0.000 0.289 35 I C -0.119 175.956 176.117 -0.070 0.000 1.010 35 I CA -0.790 60.469 61.300 -0.069 0.000 1.098 35 I CB 1.995 39.944 38.000 -0.086 0.000 1.266 35 I HN 0.616 nan 8.210 nan 0.000 0.434 36 K N 3.362 123.727 120.400 -0.059 0.000 2.306 36 K HA 0.816 5.136 4.320 0.000 0.000 0.236 36 K C 0.588 177.152 176.600 -0.060 0.000 1.013 36 K CA -0.361 55.894 56.287 -0.053 0.000 0.857 36 K CB 1.888 34.366 32.500 -0.036 0.000 1.214 36 K HN 0.726 nan 8.250 nan 0.000 0.449 37 G N 0.207 108.976 108.800 -0.051 0.000 2.143 37 G HA2 -0.218 3.742 3.960 0.000 0.000 0.249 37 G HA3 -0.218 3.742 3.960 0.000 0.000 0.249 37 G C -0.264 174.596 174.900 -0.065 0.000 0.981 37 G CA 0.269 45.341 45.100 -0.047 0.000 0.665 37 G HN 0.371 nan 8.290 nan 0.000 0.528 38 L N 1.212 122.376 121.223 -0.098 0.000 2.399 38 L HA 0.621 4.961 4.340 0.000 0.000 0.265 38 L C 1.512 178.372 176.870 -0.018 0.000 1.089 38 L CA -0.331 54.414 54.840 -0.158 0.000 0.802 38 L CB 1.123 42.968 42.059 -0.358 0.000 1.180 38 L HN 0.328 nan 8.230 nan 0.000 0.454 39 T N -1.857 112.753 114.554 0.092 0.000 2.919 39 T HA 0.106 4.456 4.350 0.000 0.000 0.302 39 T C 0.021 174.861 174.700 0.234 0.000 1.031 39 T CA -0.747 61.455 62.100 0.170 0.000 1.127 39 T CB 0.838 69.817 68.868 0.185 0.000 0.952 39 T HN 0.625 nan 8.240 nan 0.000 0.540 40 E N 1.150 121.419 120.200 0.116 0.000 2.502 40 E HA 0.375 4.725 4.350 0.000 0.000 0.261 40 E C 0.829 177.476 176.600 0.078 0.000 0.974 40 E CA 0.936 57.388 56.400 0.087 0.000 0.936 40 E CB -0.504 29.222 29.700 0.043 0.000 0.926 40 E HN 1.142 nan 8.360 nan 0.000 0.459 41 G N 2.433 111.271 108.800 0.063 0.000 2.352 41 G HA2 -0.151 3.809 3.960 0.000 0.000 0.324 41 G HA3 -0.151 3.809 3.960 0.000 0.000 0.324 41 G C -0.964 173.912 174.900 -0.040 0.000 1.249 41 G CA -0.551 44.543 45.100 -0.010 0.000 1.053 41 G HN 0.558 nan 8.290 nan 0.000 0.492 42 L N 1.282 122.421 121.223 -0.141 0.000 2.371 42 L HA 0.580 4.920 4.340 0.000 0.000 0.272 42 L C 0.192 176.852 176.870 -0.349 0.000 1.124 42 L CA -0.614 54.150 54.840 -0.127 0.000 0.816 42 L CB 1.024 43.042 42.059 -0.069 0.000 1.129 42 L HN 0.558 nan 8.230 nan 0.000 0.448 43 H N 1.417 120.504 119.070 0.029 0.000 2.782 43 H HA 0.221 4.777 4.556 0.000 0.000 0.347 43 H C -0.066 175.313 175.328 0.085 0.000 1.038 43 H CA -0.662 55.423 56.048 0.062 0.000 1.255 43 H CB 2.018 31.810 29.762 0.049 0.000 1.623 43 H HN 0.761 nan 8.280 nan 0.000 0.525 44 G N 1.579 110.500 108.800 0.202 0.000 2.484 44 G HA2 0.197 4.157 3.960 0.000 0.000 0.235 44 G HA3 0.197 4.157 3.960 0.000 0.000 0.235 44 G C -0.960 173.962 174.900 0.038 0.000 1.282 44 G CA 0.166 45.314 45.100 0.080 0.000 0.857 44 G HN 0.391 nan 8.290 nan 0.000 0.571 45 F N 2.260 121.931 119.950 -0.465 0.000 2.730 45 F HA 0.492 5.019 4.527 -0.000 0.000 0.335 45 F C -0.533 175.135 175.800 -0.221 0.000 1.212 45 F CA -0.869 56.993 58.000 -0.230 0.000 1.016 45 F CB 1.091 40.064 39.000 -0.045 0.000 1.290 45 F HN 0.644 nan 8.300 nan 0.000 0.495 46 H N 3.015 122.051 119.070 -0.057 0.000 2.961 46 H HA 0.647 5.203 4.556 0.000 0.000 0.371 46 H C -1.327 173.952 175.328 -0.082 0.000 1.190 46 H CA -1.467 54.513 56.048 -0.113 0.000 1.138 46 H CB 2.300 31.932 29.762 -0.216 0.000 1.816 46 H HN 0.248 nan 8.280 nan 0.000 0.551 47 V N 2.924 122.874 119.914 0.061 0.000 2.406 47 V HA 0.103 4.223 4.120 0.000 0.000 0.272 47 V C 0.185 176.345 176.094 0.109 0.000 1.043 47 V CA -0.319 62.019 62.300 0.063 0.000 0.915 47 V CB 0.227 32.070 31.823 0.033 0.000 0.988 47 V HN 0.711 nan 8.190 nan 0.000 0.466 48 H N 2.677 121.738 119.070 -0.014 0.000 2.508 48 H HA 0.227 4.783 4.556 0.000 0.000 0.344 48 H C 0.866 176.123 175.328 -0.119 0.000 1.192 48 H CA -0.417 55.641 56.048 0.016 0.000 1.290 48 H CB 2.247 32.049 29.762 0.066 0.000 1.571 48 H HN 0.748 nan 8.280 nan 0.000 0.555 49 E N 1.827 121.942 120.200 -0.141 0.000 2.051 49 E HA -0.116 4.234 4.350 0.000 0.000 0.192 49 E C -0.415 175.838 176.600 -0.579 0.000 0.991 49 E CA 1.091 57.205 56.400 -0.475 0.000 0.799 49 E CB 0.229 29.418 29.700 -0.852 0.000 0.748 49 E HN 0.247 nan 8.360 nan 0.000 0.449 50 F N -0.618 119.336 119.950 0.006 0.000 2.422 50 F HA 0.417 4.944 4.527 0.000 0.000 0.333 50 F C 1.037 176.813 175.800 -0.041 0.000 1.095 50 F CA -0.698 57.287 58.000 -0.026 0.000 1.038 50 F CB 1.647 40.647 39.000 -0.001 0.000 1.156 50 F HN -0.107 nan 8.300 nan 0.000 0.483 51 G N 1.053 109.928 108.800 0.126 0.000 3.709 51 G HA2 0.102 4.062 3.960 0.000 0.000 0.272 51 G HA3 0.102 4.062 3.960 0.000 0.000 0.272 51 G C -0.805 174.125 174.900 0.049 0.000 1.259 51 G CA -0.114 45.009 45.100 0.038 0.000 1.512 51 G HN 0.500 nan 8.290 nan 0.000 0.625 52 D N 0.172 120.624 120.400 0.086 0.000 2.440 52 D HA 0.113 4.753 4.640 0.000 0.000 0.239 52 D C 0.087 176.404 176.300 0.029 0.000 1.084 52 D CA -0.607 53.419 54.000 0.043 0.000 0.843 52 D CB 0.677 41.494 40.800 0.028 0.000 1.097 52 D HN 0.190 nan 8.370 nan 0.000 0.531 53 N N 2.699 121.402 118.700 0.005 0.000 2.275 53 N HA -0.050 4.690 4.740 0.000 0.000 0.236 53 N C 1.017 176.522 175.510 -0.009 0.000 1.154 53 N CA 0.081 53.128 53.050 -0.005 0.000 0.866 53 N CB 0.545 39.024 38.487 -0.014 0.000 1.093 53 N HN 0.437 nan 8.380 nan 0.000 0.515 54 T N -2.290 112.258 114.554 -0.010 0.000 2.759 54 T HA -0.058 4.292 4.350 0.000 0.000 0.269 54 T C 1.381 176.074 174.700 -0.012 0.000 1.042 54 T CA 1.147 63.238 62.100 -0.014 0.000 1.140 54 T CB -0.135 68.721 68.868 -0.021 0.000 0.864 54 T HN 0.173 nan 8.240 nan 0.000 0.455 55 A N 0.808 123.623 122.820 -0.009 0.000 2.708 55 A HA 0.722 5.042 4.320 0.000 0.000 0.293 55 A C 1.183 178.764 177.584 -0.005 0.000 1.303 55 A CA 0.109 52.142 52.037 -0.006 0.000 0.949 55 A CB -0.899 18.099 19.000 -0.004 0.000 1.121 55 A HN 1.315 nan 8.150 nan 0.000 0.542 56 G N -1.423 107.371 108.800 -0.009 0.000 2.615 56 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 56 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 56 G C 0.812 175.701 174.900 -0.018 0.000 1.339 56 G CA -0.341 44.750 45.100 -0.014 0.000 0.884 56 G HN 0.655 nan 8.290 nan 0.000 0.559 57 c N 0.139 118.719 118.600 -0.033 0.000 2.419 57 c HA 0.065 4.635 4.570 0.000 0.000 0.283 57 c C 3.120 177.191 174.090 -0.032 0.000 1.373 57 c CA 1.887 58.180 56.329 -0.059 0.000 1.781 57 c CB -1.621 40.827 42.510 -0.104 0.000 1.886 57 c HN 0.855 nan 8.230 nan 0.000 0.520 58 T N 0.752 115.307 114.554 0.001 0.000 2.833 58 T HA -0.140 4.210 4.350 0.000 0.000 0.269 58 T C 1.912 176.650 174.700 0.063 0.000 1.054 58 T CA 1.811 63.932 62.100 0.036 0.000 1.135 58 T CB -0.244 68.643 68.868 0.032 0.000 0.869 58 T HN 0.591 nan 8.240 nan 0.000 0.466 59 S N 1.203 116.930 115.700 0.046 0.000 2.500 59 S HA 0.065 4.535 4.470 0.000 0.000 0.239 59 S C 2.309 176.994 174.600 0.142 0.000 0.989 59 S CA 0.589 58.827 58.200 0.062 0.000 0.951 59 S CB -0.299 62.915 63.200 0.023 0.000 0.759 59 S HN 0.591 nan 8.310 nan 0.000 0.523 60 A N 1.051 123.955 122.820 0.140 0.000 2.168 60 A HA 0.446 4.766 4.320 0.000 0.000 0.215 60 A C 1.471 179.269 177.584 0.356 0.000 1.152 60 A CA 0.885 53.047 52.037 0.209 0.000 0.716 60 A CB -1.034 18.007 19.000 0.068 0.000 0.794 60 A HN 0.746 nan 8.150 nan 0.000 0.465 61 G N -0.627 108.385 108.800 0.354 0.000 2.601 61 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 61 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 61 G C -2.346 172.741 174.900 0.312 0.000 1.294 61 G CA -0.096 45.221 45.100 0.362 0.000 0.912 61 G HN 0.514 nan 8.290 nan 0.000 0.574 62 P HA 0.294 nan 4.420 nan 0.000 0.293 62 P C -0.111 177.077 177.300 -0.188 0.000 1.304 62 P CA -0.474 62.603 63.100 -0.039 0.000 0.767 62 P CB 0.294 31.924 31.700 -0.117 0.000 1.247 63 H N -1.285 117.483 119.070 -0.503 0.000 2.790 63 H HA 0.045 4.601 4.556 0.000 0.000 0.358 63 H C 0.023 175.149 175.328 -0.338 0.000 1.103 63 H CA -0.640 55.088 56.048 -0.533 0.000 1.426 63 H CB 0.006 29.498 29.762 -0.449 0.000 1.424 63 H HN 0.268 nan 8.280 nan 0.000 0.599 64 F N 3.363 123.174 119.950 -0.232 0.000 2.557 64 F HA -0.021 4.506 4.527 0.000 0.000 0.384 64 F C 0.161 175.828 175.800 -0.222 0.000 1.057 64 F CA -0.420 57.442 58.000 -0.231 0.000 1.169 64 F CB -0.223 38.673 39.000 -0.173 0.000 1.070 64 F HN 0.493 nan 8.300 nan 0.000 0.554 65 N N 7.919 126.344 118.700 -0.459 0.000 2.697 65 N HA 0.296 5.036 4.740 0.000 0.000 0.253 65 N C -2.181 173.091 175.510 -0.397 0.000 1.604 65 N CA -1.297 51.478 53.050 -0.458 0.000 0.772 65 N CB 0.630 38.856 38.487 -0.435 0.000 1.267 65 N HN 0.249 nan 8.380 nan 0.000 0.510 66 P HA -0.022 nan 4.420 nan 0.000 0.223 66 P C 0.870 178.057 177.300 -0.189 0.000 1.151 66 P CA 0.667 63.574 63.100 -0.321 0.000 0.787 66 P CB 0.600 32.075 31.700 -0.375 0.000 0.788 67 L N -0.774 120.325 121.223 -0.207 0.000 2.592 67 L HA 0.130 4.470 4.340 0.000 0.000 0.227 67 L C 0.360 177.191 176.870 -0.066 0.000 1.127 67 L CA 0.028 54.807 54.840 -0.102 0.000 0.884 67 L CB -0.715 41.293 42.059 -0.086 0.000 1.065 67 L HN -0.123 nan 8.230 nan 0.000 0.457 68 S N 0.799 116.454 115.700 -0.075 0.000 3.706 68 S HA -0.141 4.329 4.470 0.000 0.000 0.363 68 S C 0.353 174.955 174.600 0.004 0.000 0.999 68 S CA 0.548 58.728 58.200 -0.034 0.000 1.143 68 S CB -1.250 61.933 63.200 -0.028 0.000 0.902 68 S HN 0.467 nan 8.310 nan 0.000 0.476 69 R N 0.343 120.869 120.500 0.043 0.000 2.700 69 R HA 0.579 4.919 4.340 0.000 0.000 0.253 69 R C 0.255 176.604 176.300 0.082 0.000 1.091 69 R CA -0.894 55.227 56.100 0.036 0.000 1.104 69 R CB 0.446 30.737 30.300 -0.014 0.000 1.202 69 R HN 0.134 nan 8.270 nan 0.000 0.532 70 K N 0.141 120.515 120.400 -0.044 0.000 2.107 70 K HA 0.103 4.423 4.320 0.000 0.000 0.251 70 K C -0.130 176.184 176.600 -0.477 0.000 1.012 70 K CA -0.571 55.649 56.287 -0.111 0.000 0.920 70 K CB 0.354 32.812 32.500 -0.071 0.000 1.033 70 K HN 0.623 nan 8.250 nan 0.000 0.478 71 H N -0.835 117.835 119.070 -0.667 0.000 2.848 71 H HA 0.396 4.952 4.556 0.000 0.000 0.341 71 H C 0.515 175.639 175.328 -0.340 0.000 1.060 71 H CA 1.468 57.063 56.048 -0.756 0.000 1.444 71 H CB 0.214 29.770 29.762 -0.343 0.000 1.446 71 H HN 0.714 nan 8.280 nan 0.000 0.583 72 G N 2.020 110.335 108.800 -0.809 0.000 2.975 72 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 72 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 72 G C -0.371 174.251 174.900 -0.463 0.000 1.334 72 G CA -0.524 44.298 45.100 -0.464 0.000 0.843 72 G HN 0.885 nan 8.290 nan 0.000 0.548 73 G N -1.002 107.679 108.800 -0.200 0.000 2.488 73 G HA2 0.555 4.515 3.960 0.000 0.000 0.318 73 G HA3 0.555 4.515 3.960 0.000 0.000 0.318 73 G C -1.289 173.570 174.900 -0.068 0.000 1.188 73 G CA -1.031 44.013 45.100 -0.093 0.000 0.944 73 G HN 0.305 nan 8.290 nan 0.000 0.495 74 P HA -0.017 nan 4.420 nan 0.000 0.220 74 P C 1.540 178.844 177.300 0.006 0.000 1.148 74 P CA 0.738 63.846 63.100 0.014 0.000 0.803 74 P CB 0.227 31.963 31.700 0.059 0.000 0.782 75 K N -0.888 119.512 120.400 0.001 0.000 2.459 75 K HA 0.051 4.371 4.320 0.000 0.000 0.193 75 K C 0.575 177.167 176.600 -0.013 0.000 1.030 75 K CA 0.249 56.537 56.287 0.001 0.000 1.026 75 K CB -0.954 31.548 32.500 0.004 0.000 0.809 75 K HN 0.348 nan 8.250 nan 0.000 0.504 76 D N 0.914 121.294 120.400 -0.033 0.000 2.345 76 D HA 0.093 4.733 4.640 0.000 0.000 0.247 76 D C 0.938 177.213 176.300 -0.042 0.000 1.108 76 D CA -0.023 53.950 54.000 -0.045 0.000 0.894 76 D CB 1.318 42.072 40.800 -0.075 0.000 1.203 76 D HN 0.147 nan 8.370 nan 0.000 0.430 77 E N 0.541 120.721 120.200 -0.033 0.000 2.107 77 E HA -0.162 4.188 4.350 0.000 0.000 0.191 77 E C 0.109 176.683 176.600 -0.044 0.000 0.982 77 E CA 0.684 57.068 56.400 -0.027 0.000 0.809 77 E CB 0.289 29.978 29.700 -0.018 0.000 0.756 77 E HN 0.279 nan 8.360 nan 0.000 0.459 78 E N 0.902 121.066 120.200 -0.060 0.000 1.941 78 E HA 0.073 4.423 4.350 0.000 0.000 0.275 78 E C -0.888 175.627 176.600 -0.141 0.000 1.113 78 E CA -0.174 56.176 56.400 -0.083 0.000 0.878 78 E CB 0.053 29.710 29.700 -0.072 0.000 1.070 78 E HN 0.125 nan 8.360 nan 0.000 0.399 79 R N 1.869 122.276 120.500 -0.156 0.000 2.716 79 R HA 0.435 4.775 4.340 0.000 0.000 0.271 79 R C -0.897 175.300 176.300 -0.172 0.000 1.028 79 R CA -0.946 55.009 56.100 -0.242 0.000 0.883 79 R CB 0.692 30.879 30.300 -0.187 0.000 1.250 79 R HN 0.350 nan 8.270 nan 0.000 0.465 80 H N -0.256 118.733 119.070 -0.135 0.000 2.551 80 H HA 0.127 4.683 4.556 0.000 0.000 0.358 80 H C 1.074 176.289 175.328 -0.189 0.000 1.151 80 H CA -0.689 55.271 56.048 -0.146 0.000 1.374 80 H CB 1.779 31.513 29.762 -0.047 0.000 1.473 80 H HN 0.278 nan 8.280 nan 0.000 0.574 81 V N 2.354 122.153 119.914 -0.192 0.000 2.392 81 V HA -0.223 3.897 4.120 0.000 0.000 0.249 81 V C 2.267 178.343 176.094 -0.030 0.000 1.059 81 V CA 2.348 64.496 62.300 -0.253 0.000 1.051 81 V CB -0.695 30.747 31.823 -0.634 0.000 0.658 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.691 108.128 108.800 0.031 0.000 2.848 82 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 82 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 82 G C 0.198 175.118 174.900 0.034 0.000 1.152 82 G CA -0.058 45.088 45.100 0.077 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 0.924 121.346 120.400 0.036 0.000 2.455 83 D HA 0.167 4.807 4.640 0.000 0.000 0.234 83 D C 1.294 177.663 176.300 0.116 0.000 1.224 83 D CA -0.006 54.020 54.000 0.043 0.000 0.999 83 D CB 0.919 41.635 40.800 -0.140 0.000 1.072 83 D HN 0.156 nan 8.370 nan 0.000 0.514 84 L N 0.876 122.230 121.223 0.217 0.000 2.592 84 L HA 0.209 4.549 4.340 0.000 0.000 0.227 84 L C 1.546 178.578 176.870 0.269 0.000 1.127 84 L CA -0.093 54.889 54.840 0.236 0.000 0.884 84 L CB -0.329 41.894 42.059 0.273 0.000 1.065 84 L HN 0.506 nan 8.230 nan 0.000 0.457 85 G N 0.702 109.665 108.800 0.271 0.000 2.496 85 G HA2 -0.238 3.722 3.960 0.000 0.000 0.243 85 G HA3 -0.238 3.722 3.960 0.000 0.000 0.243 85 G C -0.343 174.691 174.900 0.223 0.000 1.176 85 G CA -0.514 44.717 45.100 0.218 0.000 0.940 85 G HN 0.238 nan 8.290 nan 0.000 0.573 86 N N 0.033 118.822 118.700 0.148 0.000 2.335 86 N HA 0.661 5.401 4.740 0.000 0.000 0.304 86 N C 0.129 175.651 175.510 0.020 0.000 1.135 86 N CA 0.286 53.398 53.050 0.104 0.000 0.817 86 N CB 2.146 40.674 38.487 0.068 0.000 1.294 86 N HN 1.294 nan 8.380 nan 0.000 0.497 87 V N -1.665 118.226 119.914 -0.039 0.000 2.994 87 V HA 0.733 4.853 4.120 0.000 0.000 0.318 87 V C 0.007 176.085 176.094 -0.026 0.000 1.085 87 V CA -0.452 61.756 62.300 -0.154 0.000 0.998 87 V CB 1.722 33.279 31.823 -0.444 0.000 1.063 87 V HN 0.531 nan 8.190 nan 0.000 0.447 88 T N 2.493 117.026 114.554 -0.035 0.000 2.812 88 T HA 0.773 5.123 4.350 0.000 0.000 0.282 88 T C -0.089 174.627 174.700 0.027 0.000 0.990 88 T CA 0.101 62.213 62.100 0.020 0.000 0.960 88 T CB 1.252 70.119 68.868 -0.002 0.000 0.948 88 T HN 1.335 nan 8.240 nan 0.000 0.438 89 A N 3.316 126.192 122.820 0.092 0.000 2.306 89 A HA 0.661 4.981 4.320 0.000 0.000 0.314 89 A C 0.271 177.878 177.584 0.038 0.000 1.164 89 A CA -0.849 51.219 52.037 0.052 0.000 0.822 89 A CB 0.321 19.364 19.000 0.073 0.000 1.130 89 A HN 0.870 nan 8.150 nan 0.000 0.496 90 D N 1.408 121.817 120.400 0.014 0.000 2.447 90 D HA 0.165 4.805 4.640 0.000 0.000 0.265 90 D C 1.017 177.327 176.300 0.015 0.000 1.250 90 D CA -0.386 53.621 54.000 0.011 0.000 1.046 90 D CB 0.476 41.277 40.800 0.002 0.000 1.095 90 D HN 0.318 nan 8.370 nan 0.000 0.555 91 K N -0.397 120.010 120.400 0.011 0.000 2.442 91 K HA -0.102 4.218 4.320 0.000 0.000 0.198 91 K C 0.057 176.663 176.600 0.009 0.000 1.042 91 K CA 1.059 57.353 56.287 0.012 0.000 0.958 91 K CB -0.470 32.035 32.500 0.009 0.000 0.766 91 K HN 0.362 nan 8.250 nan 0.000 0.474 92 D N 0.597 121.000 120.400 0.005 0.000 2.339 92 D HA 0.127 4.767 4.640 0.000 0.000 0.217 92 D C 0.717 177.015 176.300 -0.002 0.000 1.050 92 D CA 0.821 54.822 54.000 0.001 0.000 0.856 92 D CB 0.415 41.214 40.800 -0.002 0.000 0.922 92 D HN 0.471 nan 8.370 nan 0.000 0.518 93 G N 0.473 109.273 108.800 0.001 0.000 2.157 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 93 G C 0.284 175.168 174.900 -0.027 0.000 0.979 93 G CA 0.121 45.217 45.100 -0.007 0.000 0.650 93 G HN 0.270 nan 8.290 nan 0.000 0.529 94 V N 0.987 120.888 119.914 -0.021 0.000 2.370 94 V HA 0.735 4.855 4.120 0.000 0.000 0.279 94 V C 0.682 176.754 176.094 -0.036 0.000 1.029 94 V CA -0.167 62.114 62.300 -0.032 0.000 0.870 94 V CB 1.501 33.310 31.823 -0.023 0.000 0.984 94 V HN 1.098 nan 8.190 nan 0.000 0.451 95 A N 3.620 126.403 122.820 -0.061 0.000 2.294 95 A HA 0.468 4.788 4.320 0.000 0.000 0.316 95 A C -0.088 177.448 177.584 -0.081 0.000 1.359 95 A CA -0.539 51.453 52.037 -0.076 0.000 0.956 95 A CB -0.023 18.907 19.000 -0.117 0.000 1.155 95 A HN 0.770 nan 8.150 nan 0.000 0.544 96 D N 3.128 123.494 120.400 -0.056 0.000 2.483 96 D HA 0.211 4.851 4.640 0.000 0.000 0.220 96 D C 0.144 176.413 176.300 -0.052 0.000 1.173 96 D CA 0.300 54.277 54.000 -0.037 0.000 0.964 96 D CB 0.899 41.692 40.800 -0.011 0.000 1.046 96 D HN 0.234 nan 8.370 nan 0.000 0.517 97 V N 1.588 121.446 119.914 -0.093 0.000 2.655 97 V HA 0.153 4.273 4.120 0.000 0.000 0.300 97 V C 0.798 176.884 176.094 -0.012 0.000 1.044 97 V CA 0.326 62.542 62.300 -0.140 0.000 1.095 97 V CB 1.315 32.972 31.823 -0.277 0.000 0.952 97 V HN 0.419 nan 8.190 nan 0.000 0.485 98 S N 5.665 121.358 115.700 -0.012 0.000 2.536 98 S HA 0.645 5.115 4.470 0.000 0.000 0.246 98 S C -1.129 173.494 174.600 0.038 0.000 1.077 98 S CA -0.469 57.764 58.200 0.054 0.000 1.091 98 S CB 0.198 63.416 63.200 0.029 0.000 1.148 98 S HN 0.551 nan 8.310 nan 0.000 0.447 99 I N 2.917 123.535 120.570 0.079 0.000 2.865 99 I HA 0.534 4.704 4.170 0.000 0.000 0.302 99 I C -0.570 175.612 176.117 0.107 0.000 1.140 99 I CA -0.623 60.730 61.300 0.087 0.000 1.021 99 I CB 2.353 40.429 38.000 0.126 0.000 1.233 99 I HN 0.585 nan 8.210 nan 0.000 0.427 100 E N 3.794 124.050 120.200 0.092 0.000 2.234 100 E HA 0.459 4.809 4.350 0.000 0.000 0.266 100 E C -1.941 174.722 176.600 0.104 0.000 0.877 100 E CA -0.527 55.932 56.400 0.098 0.000 0.758 100 E CB 2.272 32.009 29.700 0.062 0.000 1.170 100 E HN 0.583 nan 8.360 nan 0.000 0.415 101 D N 1.632 122.107 120.400 0.126 0.000 2.879 101 D HA 0.293 4.933 4.640 0.000 0.000 0.236 101 D C -0.670 175.701 176.300 0.118 0.000 1.171 101 D CA -0.457 53.617 54.000 0.122 0.000 0.868 101 D CB 2.047 42.936 40.800 0.148 0.000 1.598 101 D HN 0.220 nan 8.370 nan 0.000 0.497 102 S N 1.261 117.020 115.700 0.098 0.000 2.554 102 S HA 0.108 4.578 4.470 0.000 0.000 0.226 102 S C 1.195 175.861 174.600 0.110 0.000 0.980 102 S CA -0.251 58.004 58.200 0.091 0.000 0.939 102 S CB 0.570 63.809 63.200 0.065 0.000 0.832 102 S HN 0.400 nan 8.310 nan 0.000 0.486 103 V N 2.015 122.008 119.914 0.132 0.000 2.581 103 V HA 0.218 4.338 4.120 0.000 0.000 0.240 103 V C 1.068 177.314 176.094 0.253 0.000 1.054 103 V CA 0.362 62.775 62.300 0.189 0.000 1.076 103 V CB -0.328 31.564 31.823 0.116 0.000 0.748 103 V HN 0.536 nan 8.190 nan 0.000 0.474 104 I N -0.821 119.861 120.570 0.186 0.000 3.060 104 I HA 0.451 4.621 4.170 0.000 0.000 0.285 104 I C 0.188 176.421 176.117 0.193 0.000 1.190 104 I CA 0.568 61.990 61.300 0.203 0.000 1.363 104 I CB 0.627 38.737 38.000 0.184 0.000 1.396 104 I HN 0.165 nan 8.210 nan 0.000 0.607 105 S N 2.407 118.211 115.700 0.174 0.000 2.625 105 S HA 0.551 5.021 4.470 0.000 0.000 0.271 105 S C -0.168 174.471 174.600 0.066 0.000 1.161 105 S CA -0.910 57.362 58.200 0.120 0.000 0.820 105 S CB 1.559 64.823 63.200 0.107 0.000 1.137 105 S HN 0.691 nan 8.310 nan 0.000 0.470 106 L N 2.373 123.623 121.223 0.045 0.000 2.741 106 L HA 0.390 4.730 4.340 0.000 0.000 0.237 106 L C 0.283 177.156 176.870 0.005 0.000 1.178 106 L CA -0.070 54.770 54.840 0.001 0.000 0.973 106 L CB -0.022 42.043 42.059 0.011 0.000 1.255 106 L HN 0.673 nan 8.230 nan 0.000 0.498 107 S N -1.786 113.929 115.700 0.025 0.000 2.615 107 S HA 0.811 5.281 4.470 0.000 0.000 0.269 107 S C -0.138 174.485 174.600 0.038 0.000 1.161 107 S CA -0.148 58.066 58.200 0.022 0.000 0.817 107 S CB 1.987 65.197 63.200 0.017 0.000 1.131 107 S HN 0.349 nan 8.310 nan 0.000 0.467 108 G N 1.606 110.426 108.800 0.034 0.000 2.693 108 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 108 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 108 G C -0.143 174.809 174.900 0.086 0.000 1.354 108 G CA 0.585 45.707 45.100 0.037 0.000 0.873 108 G HN 0.852 nan 8.290 nan 0.000 0.562 109 D N -0.428 120.023 120.400 0.084 0.000 2.178 109 D HA -0.001 4.639 4.640 0.000 0.000 0.201 109 D C 1.740 178.251 176.300 0.352 0.000 0.980 109 D CA 1.709 55.812 54.000 0.172 0.000 0.842 109 D CB -0.188 40.692 40.800 0.133 0.000 0.948 109 D HN 0.623 nan 8.370 nan 0.000 0.472 110 H N -0.935 118.204 119.070 0.116 0.000 2.537 110 H HA 0.228 4.784 4.556 0.000 0.000 0.295 110 H C 0.111 175.607 175.328 0.281 0.000 1.054 110 H CA -0.880 55.282 56.048 0.190 0.000 1.156 110 H CB 0.109 29.923 29.762 0.087 0.000 1.468 110 H HN 0.087 nan 8.280 nan 0.000 0.551 111 C N 2.131 121.607 119.300 0.293 0.000 2.648 111 C HA 0.072 4.532 4.460 0.000 0.000 0.419 111 C C 1.968 176.926 174.990 -0.054 0.000 1.352 111 C CA -0.286 58.793 59.018 0.101 0.000 1.816 111 C CB -1.160 26.602 27.740 0.037 0.000 2.598 111 C HN 0.707 nan 8.230 nan 0.000 0.598 112 I N 4.826 125.312 120.570 -0.139 0.000 4.018 112 I HA 0.348 4.518 4.170 0.000 0.000 0.337 112 I C 0.201 176.123 176.117 -0.325 0.000 1.327 112 I CA -0.235 60.879 61.300 -0.310 0.000 1.100 112 I CB -0.398 37.450 38.000 -0.254 0.000 1.025 112 I HN 0.346 nan 8.210 nan 0.000 0.396 113 I N 3.682 124.105 120.570 -0.244 0.000 2.683 113 I HA 0.128 4.298 4.170 0.000 0.000 0.286 113 I C 1.562 177.568 176.117 -0.186 0.000 1.175 113 I CA 1.290 62.465 61.300 -0.209 0.000 1.429 113 I CB -0.251 37.667 38.000 -0.138 0.000 1.371 113 I HN 0.609 nan 8.210 nan 0.000 0.569 114 G N 6.003 114.706 108.800 -0.162 0.000 2.159 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 114 G C 0.602 175.420 174.900 -0.136 0.000 0.977 114 G CA -0.063 44.965 45.100 -0.121 0.000 0.652 114 G HN 0.608 nan 8.290 nan 0.000 0.531 115 R N -0.662 119.715 120.500 -0.205 0.000 2.730 115 R HA 0.716 5.056 4.340 0.000 0.000 0.228 115 R C -0.457 175.759 176.300 -0.141 0.000 1.312 115 R CA -0.300 55.670 56.100 -0.216 0.000 1.093 115 R CB 0.609 30.668 30.300 -0.402 0.000 1.583 115 R HN 0.115 nan 8.270 nan 0.000 0.535 116 T N 1.511 116.010 114.554 -0.093 0.000 2.807 116 T HA 0.315 4.665 4.350 0.000 0.000 0.279 116 T C -1.039 173.635 174.700 -0.044 0.000 0.993 116 T CA -0.606 61.461 62.100 -0.054 0.000 0.970 116 T CB 1.223 70.077 68.868 -0.023 0.000 0.950 116 T HN 0.150 nan 8.240 nan 0.000 0.441 117 L N 5.130 126.317 121.223 -0.059 0.000 2.292 117 L HA 0.697 5.037 4.340 0.000 0.000 0.284 117 L C -0.966 175.832 176.870 -0.120 0.000 1.065 117 L CA -0.172 54.617 54.840 -0.085 0.000 0.806 117 L CB 0.842 42.880 42.059 -0.036 0.000 1.175 117 L HN 0.425 nan 8.230 nan 0.000 0.431 118 V N 5.698 125.519 119.914 -0.156 0.000 2.588 118 V HA 0.508 4.628 4.120 0.000 0.000 0.304 118 V C -0.559 175.438 176.094 -0.161 0.000 1.042 118 V CA -0.791 61.370 62.300 -0.232 0.000 0.877 118 V CB 1.902 33.438 31.823 -0.478 0.000 0.996 118 V HN 0.570 nan 8.190 nan 0.000 0.425 119 V N 4.726 124.577 119.914 -0.105 0.000 2.483 119 V HA 0.592 4.712 4.120 0.000 0.000 0.295 119 V C -0.435 175.605 176.094 -0.090 0.000 1.035 119 V CA -0.192 62.131 62.300 0.038 0.000 0.896 119 V CB 1.439 33.338 31.823 0.126 0.000 0.986 119 V HN 0.910 nan 8.190 nan 0.000 0.447 120 H N 3.385 122.524 119.070 0.114 0.000 2.615 120 H HA 0.322 4.878 4.556 0.000 0.000 0.346 120 H C 0.646 176.111 175.328 0.229 0.000 1.200 120 H CA 0.078 56.212 56.048 0.143 0.000 1.264 120 H CB 2.025 31.882 29.762 0.158 0.000 1.699 120 H HN 0.856 nan 8.280 nan 0.000 0.567 121 E N 1.091 121.496 120.200 0.343 0.000 2.077 121 E HA -0.097 4.253 4.350 0.000 0.000 0.193 121 E C -0.376 176.370 176.600 0.244 0.000 0.989 121 E CA 1.183 57.749 56.400 0.275 0.000 0.800 121 E CB 0.361 30.170 29.700 0.182 0.000 0.746 121 E HN 0.414 nan 8.360 nan 0.000 0.452 122 K N -0.566 119.932 120.400 0.163 0.000 2.346 122 K HA 0.581 4.901 4.320 0.000 0.000 0.238 122 K C -0.859 175.736 176.600 -0.008 0.000 1.039 122 K CA -0.643 55.656 56.287 0.020 0.000 0.861 122 K CB 1.623 34.140 32.500 0.027 0.000 1.278 122 K HN 0.046 nan 8.250 nan 0.000 0.460 123 A N 1.071 123.855 122.820 -0.061 0.000 2.407 123 A HA 0.043 4.363 4.320 0.000 0.000 0.248 123 A C -0.352 177.256 177.584 0.039 0.000 1.082 123 A CA -0.009 52.012 52.037 -0.025 0.000 0.785 123 A CB 0.081 19.057 19.000 -0.040 0.000 1.020 123 A HN 0.679 nan 8.150 nan 0.000 0.489 124 D N 1.152 121.609 120.400 0.094 0.000 2.312 124 D HA 0.141 4.781 4.640 0.000 0.000 0.252 124 D C 0.316 176.698 176.300 0.136 0.000 1.150 124 D CA -0.213 53.887 54.000 0.166 0.000 0.870 124 D CB 1.023 42.016 40.800 0.322 0.000 1.153 124 D HN 0.525 nan 8.370 nan 0.000 0.457 125 D N 3.868 124.335 120.400 0.112 0.000 2.363 125 D HA -0.084 4.556 4.640 0.000 0.000 0.226 125 D C 1.172 177.535 176.300 0.106 0.000 1.020 125 D CA -0.050 54.000 54.000 0.085 0.000 0.892 125 D CB -0.549 40.281 40.800 0.050 0.000 0.900 125 D HN 0.564 nan 8.370 nan 0.000 0.531 126 L N -1.482 119.846 121.223 0.174 0.000 4.001 126 L HA -0.238 4.102 4.340 0.000 0.000 0.413 126 L C 1.326 178.237 176.870 0.070 0.000 1.185 126 L CA 0.239 55.144 54.840 0.108 0.000 0.963 126 L CB -2.234 39.853 42.059 0.046 0.000 1.976 126 L HN 0.445 nan 8.230 nan 0.000 0.939 127 G N -0.528 108.382 108.800 0.183 0.000 2.159 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 127 G C 0.577 175.503 174.900 0.044 0.000 0.977 127 G CA 0.581 45.750 45.100 0.115 0.000 0.652 127 G HN 0.519 nan 8.290 nan 0.000 0.531 128 K N 0.143 120.569 120.400 0.042 0.000 2.397 128 K HA 0.348 4.668 4.320 0.000 0.000 0.202 128 K C 2.110 178.720 176.600 0.017 0.000 1.022 128 K CA 0.346 56.645 56.287 0.021 0.000 1.141 128 K CB 0.578 33.088 32.500 0.017 0.000 0.857 128 K HN 0.267 nan 8.250 nan 0.000 0.514 129 G N 0.308 109.120 108.800 0.020 0.000 2.712 129 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 129 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 129 G C 1.069 175.972 174.900 0.005 0.000 1.142 129 G CA 0.433 45.540 45.100 0.011 0.000 0.789 129 G HN 0.375 nan 8.290 nan 0.000 0.535 130 G N 0.239 109.041 108.800 0.003 0.000 2.184 130 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 130 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 130 G C 0.430 175.328 174.900 -0.003 0.000 0.975 130 G CA 0.621 45.721 45.100 -0.000 0.000 0.642 130 G HN 0.981 nan 8.290 nan 0.000 0.536 131 N N -0.033 118.664 118.700 -0.004 0.000 2.518 131 N HA 0.476 5.216 4.740 0.000 0.000 0.284 131 N C 0.849 176.352 175.510 -0.011 0.000 1.230 131 N CA -0.186 52.860 53.050 -0.007 0.000 0.941 131 N CB 1.029 39.511 38.487 -0.008 0.000 1.219 131 N HN 0.183 nan 8.380 nan 0.000 0.560 132 E N -0.247 119.946 120.200 -0.013 0.000 2.085 132 E HA -0.269 4.081 4.350 0.000 0.000 0.194 132 E C 1.105 177.689 176.600 -0.028 0.000 0.994 132 E CA 1.422 57.812 56.400 -0.016 0.000 0.801 132 E CB 0.020 29.712 29.700 -0.014 0.000 0.743 132 E HN 0.696 nan 8.360 nan 0.000 0.453 133 E N -0.064 120.116 120.200 -0.034 0.000 2.153 133 E HA -0.145 4.205 4.350 0.000 0.000 0.194 133 E C 1.895 178.446 176.600 -0.081 0.000 0.988 133 E CA 1.185 57.551 56.400 -0.057 0.000 0.811 133 E CB -0.404 29.268 29.700 -0.047 0.000 0.746 133 E HN 0.169 nan 8.360 nan 0.000 0.466 134 S N -0.945 114.725 115.700 -0.049 0.000 2.383 134 S HA -0.163 4.307 4.470 0.000 0.000 0.229 134 S C 1.917 176.504 174.600 -0.022 0.000 1.030 134 S CA 1.960 60.138 58.200 -0.037 0.000 1.002 134 S CB -0.653 62.548 63.200 0.001 0.000 0.829 134 S HN 0.597 nan 8.310 nan 0.000 0.467 135 T N -1.747 112.797 114.554 -0.017 0.000 3.160 135 T HA 0.214 4.564 4.350 0.000 0.000 0.257 135 T C 1.360 176.068 174.700 0.013 0.000 1.147 135 T CA 0.419 62.522 62.100 0.006 0.000 1.064 135 T CB -0.044 68.822 68.868 -0.004 0.000 0.949 135 T HN 0.426 nan 8.240 nan 0.000 0.526 136 K N 0.793 121.153 120.400 -0.067 0.000 2.312 136 K HA 0.133 4.453 4.320 0.000 0.000 0.206 136 K C 2.018 178.387 176.600 -0.385 0.000 1.121 136 K CA 1.066 57.291 56.287 -0.104 0.000 0.923 136 K CB 0.478 32.904 32.500 -0.123 0.000 1.162 136 K HN 0.433 nan 8.250 nan 0.000 0.478 137 T N -3.262 110.976 114.554 -0.527 0.000 3.058 137 T HA 0.241 4.591 4.350 0.000 0.000 0.278 137 T C 1.148 175.408 174.700 -0.734 0.000 0.974 137 T CA 0.347 62.018 62.100 -0.714 0.000 0.893 137 T CB 1.080 69.734 68.868 -0.358 0.000 1.138 137 T HN 0.323 nan 8.240 nan 0.000 0.529 138 G N 2.750 111.148 108.800 -0.669 0.000 2.153 138 G HA2 -0.337 3.623 3.960 0.000 0.000 0.252 138 G HA3 -0.337 3.623 3.960 0.000 0.000 0.252 138 G C 0.403 175.250 174.900 -0.087 0.000 0.994 138 G CA 0.091 45.050 45.100 -0.236 0.000 0.698 138 G HN 0.633 nan 8.290 nan 0.000 0.521 139 N N -2.167 116.462 118.700 -0.118 0.000 2.725 139 N HA -0.285 4.455 4.740 0.000 0.000 0.249 139 N C 1.471 176.956 175.510 -0.042 0.000 1.103 139 N CA 1.455 54.469 53.050 -0.060 0.000 0.707 139 N CB -1.313 37.159 38.487 -0.026 0.000 1.043 139 N HN 1.544 nan 8.380 nan 0.000 0.553 140 A N -0.046 122.722 122.820 -0.087 0.000 2.209 140 A HA 0.385 4.705 4.320 0.000 0.000 0.212 140 A C 1.595 179.172 177.584 -0.012 0.000 1.158 140 A CA 1.782 53.766 52.037 -0.089 0.000 0.742 140 A CB -0.244 18.605 19.000 -0.251 0.000 0.790 140 A HN 1.165 nan 8.150 nan 0.000 0.472 141 G N -0.892 107.921 108.800 0.022 0.000 2.553 141 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 141 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 141 G C 0.207 175.265 174.900 0.264 0.000 1.277 141 G CA -0.179 44.992 45.100 0.118 0.000 0.910 141 G HN 0.893 nan 8.290 nan 0.000 0.576 142 S N 0.465 116.294 115.700 0.216 0.000 2.584 142 S HA 0.434 4.904 4.470 0.000 0.000 0.270 142 S C 0.804 175.534 174.600 0.216 0.000 1.346 142 S CA -0.010 58.303 58.200 0.189 0.000 1.018 142 S CB 0.520 63.784 63.200 0.107 0.000 0.899 142 S HN 0.644 nan 8.310 nan 0.000 0.542 143 R N 1.741 122.279 120.500 0.062 0.000 2.198 143 R HA 0.285 4.625 4.340 0.000 0.000 0.339 143 R C 0.462 176.710 176.300 -0.087 0.000 1.020 143 R CA -0.265 55.745 56.100 -0.148 0.000 0.864 143 R CB 0.273 30.454 30.300 -0.198 0.000 1.105 143 R HN 0.570 nan 8.270 nan 0.000 0.463 144 L N 1.386 122.561 121.223 -0.081 0.000 2.209 144 L HA 0.206 4.546 4.340 0.000 0.000 0.207 144 L C 0.819 177.651 176.870 -0.064 0.000 1.094 144 L CA 0.566 55.378 54.840 -0.045 0.000 0.790 144 L CB 0.072 42.112 42.059 -0.032 0.000 0.932 144 L HN 0.632 nan 8.230 nan 0.000 0.447 145 A N -0.969 121.797 122.820 -0.090 0.000 2.604 145 A HA 0.622 4.942 4.320 0.000 0.000 0.295 145 A C -1.089 176.437 177.584 -0.096 0.000 1.067 145 A CA -0.597 51.394 52.037 -0.075 0.000 0.683 145 A CB 1.258 20.226 19.000 -0.054 0.000 1.281 145 A HN 0.237 nan 8.150 nan 0.000 0.407 146 c N -0.817 117.735 118.600 -0.080 0.000 3.332 146 c HA 1.068 5.638 4.570 0.000 0.000 0.329 146 c C 0.132 174.190 174.090 -0.053 0.000 1.434 146 c CA -0.081 56.196 56.329 -0.088 0.000 1.314 146 c CB 1.230 43.663 42.510 -0.128 0.000 1.664 146 c HN 2.431 nan 8.230 nan 0.000 0.457 147 G N -0.289 108.483 108.800 -0.047 0.000 2.646 147 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 147 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 147 G C -1.732 173.148 174.900 -0.034 0.000 1.445 147 G CA -0.486 44.596 45.100 -0.031 0.000 0.814 147 G HN 1.234 nan 8.290 nan 0.000 0.495 148 V N 1.057 120.951 119.914 -0.034 0.000 2.546 148 V HA 0.329 4.449 4.120 0.000 0.000 0.284 148 V C 0.493 176.551 176.094 -0.059 0.000 1.050 148 V CA -0.389 61.883 62.300 -0.048 0.000 0.981 148 V CB 1.349 33.147 31.823 -0.041 0.000 0.990 148 V HN 0.543 nan 8.190 nan 0.000 0.474 149 I N 4.233 124.739 120.570 -0.106 0.000 2.379 149 I HA 0.442 4.612 4.170 0.000 0.000 0.290 149 I C 0.954 176.989 176.117 -0.138 0.000 1.063 149 I CA 0.612 61.819 61.300 -0.156 0.000 1.351 149 I CB 0.638 38.434 38.000 -0.339 0.000 1.410 149 I HN 0.749 nan 8.210 nan 0.000 0.505 150 G N 6.404 115.149 108.800 -0.091 0.000 2.511 150 G HA2 0.686 4.646 3.960 0.000 0.000 0.318 150 G HA3 0.686 4.646 3.960 0.000 0.000 0.318 150 G C -0.511 174.354 174.900 -0.060 0.000 1.210 150 G CA -0.838 44.221 45.100 -0.069 0.000 0.969 150 G HN 0.452 nan 8.290 nan 0.000 0.484 151 I N 1.061 121.604 120.570 -0.045 0.000 2.588 151 I HA 0.368 4.538 4.170 0.000 0.000 0.283 151 I C 0.900 177.012 176.117 -0.009 0.000 1.119 151 I CA 0.032 61.315 61.300 -0.028 0.000 1.419 151 I CB 1.221 39.208 38.000 -0.022 0.000 1.394 151 I HN 0.510 nan 8.210 nan 0.000 0.562 152 A N 6.057 128.881 122.820 0.007 0.000 2.322 152 A HA 0.497 4.817 4.320 0.000 0.000 0.327 152 A C -0.342 177.257 177.584 0.024 0.000 1.134 152 A CA -0.577 51.470 52.037 0.016 0.000 0.831 152 A CB 1.340 20.356 19.000 0.026 0.000 1.288 152 A HN 0.726 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.815 119.800 0.025 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481