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 2v8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCXQEAA IVGYCDAKYV WAATAGGVFQ SITPVEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRVLV FVMGKEGVHG GGLNKKAYSM AKYLRDSGF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 G N -0.358 108.460 108.800 0.030 0.000 2.253 2 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.209 2 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.209 2 G C 0.758 175.649 174.900 -0.016 0.000 0.997 2 G CA 0.502 45.571 45.100 -0.052 0.000 0.640 2 G HN 0.873 nan 8.290 nan 0.000 0.496 3 W N 1.377 122.755 121.300 0.130 0.000 2.525 3 W HA 0.151 4.811 4.660 0.000 0.000 0.259 3 W C 2.568 179.220 176.519 0.221 0.000 1.253 3 W CA 1.189 58.639 57.345 0.175 0.000 1.262 3 W CB 0.097 29.651 29.460 0.155 0.000 1.122 3 W HN 0.222 nan 8.180 nan 0.000 0.607 4 Q N -0.142 119.860 119.800 0.336 0.000 2.226 4 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 4 Q C 2.041 178.161 176.000 0.199 0.000 0.975 4 Q CA 1.468 57.416 55.803 0.241 0.000 0.866 4 Q CB -0.459 28.376 28.738 0.161 0.000 0.915 4 Q HN 0.246 nan 8.270 nan 0.000 0.440 5 S N 0.003 115.806 115.700 0.171 0.000 2.419 5 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 5 S C 1.615 176.234 174.600 0.031 0.000 1.016 5 S CA 0.902 59.137 58.200 0.059 0.000 0.974 5 S CB -0.273 62.906 63.200 -0.034 0.000 0.786 5 S HN 0.443 nan 8.310 nan 0.000 0.492 6 Y N 0.990 121.351 120.300 0.102 0.000 2.263 6 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 6 Y C 2.493 178.468 175.900 0.125 0.000 1.130 6 Y CA 0.613 58.794 58.100 0.136 0.000 1.179 6 Y CB -0.494 38.131 38.460 0.276 0.000 0.998 6 Y HN 0.042 nan 8.280 nan 0.000 0.532 7 V N 0.195 120.286 119.914 0.294 0.000 2.287 7 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 7 V C 1.762 177.928 176.094 0.120 0.000 1.053 7 V CA 2.118 64.535 62.300 0.195 0.000 1.027 7 V CB -0.580 31.356 31.823 0.189 0.000 0.646 7 V HN 0.383 nan 8.190 nan 0.000 0.447 8 D N 0.117 120.570 120.400 0.089 0.000 2.116 8 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 8 D C 2.143 178.450 176.300 0.011 0.000 0.998 8 D CA 1.533 55.556 54.000 0.037 0.000 0.836 8 D CB -0.572 40.237 40.800 0.015 0.000 0.951 8 D HN 0.454 nan 8.370 nan 0.000 0.449 9 N N 0.698 119.389 118.700 -0.016 0.000 2.120 9 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 9 N C 1.966 177.474 175.510 -0.004 0.000 1.024 9 N CA 0.701 53.720 53.050 -0.052 0.000 0.852 9 N CB -0.221 38.180 38.487 -0.144 0.000 1.003 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 L N 0.190 121.440 121.223 0.044 0.000 2.201 10 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 10 L C 2.205 179.110 176.870 0.057 0.000 1.105 10 L CA 0.563 55.443 54.840 0.066 0.000 0.775 10 L CB -0.154 41.971 42.059 0.112 0.000 0.913 10 L HN 0.183 nan 8.230 nan 0.000 0.440 11 M N -0.963 118.667 119.600 0.050 0.000 2.541 11 M HA -0.043 4.437 4.480 -0.000 0.000 0.252 11 M C 2.459 178.769 176.300 0.017 0.000 1.125 11 M CA 0.562 55.884 55.300 0.037 0.000 1.091 11 M CB -1.024 31.599 32.600 0.038 0.000 1.420 11 M HN 0.524 nan 8.290 nan 0.000 0.486 12 C N 0.691 119.995 119.300 0.008 0.000 2.432 12 C HA -0.099 4.361 4.460 -0.000 0.000 0.280 12 C C 1.752 176.741 174.990 -0.002 0.000 1.353 12 C CA 0.901 59.917 59.018 -0.003 0.000 1.766 12 C CB -1.546 26.184 27.740 -0.016 0.000 1.924 12 C HN 0.587 nan 8.230 nan 0.000 0.509 13 D N 0.219 120.620 120.400 0.003 0.000 2.349 13 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 13 D C 1.748 178.049 176.300 0.003 0.000 1.029 13 D CA 0.763 54.764 54.000 0.002 0.000 0.879 13 D CB -0.791 40.012 40.800 0.006 0.000 0.906 13 D HN 0.824 nan 8.370 nan 0.000 0.528 14 G N -0.847 107.954 108.800 0.003 0.000 2.189 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 14 G C 0.479 175.378 174.900 -0.000 0.000 0.975 14 G CA 0.436 45.535 45.100 -0.001 0.000 0.644 14 G HN 0.511 nan 8.290 nan 0.000 0.537 18 E N 0.314 120.452 120.200 -0.103 0.000 2.416 18 E HA 0.876 5.226 4.350 -0.000 0.000 0.280 18 E C -1.531 175.190 176.600 0.202 0.000 1.055 18 E CA -0.872 55.505 56.400 -0.040 0.000 0.825 18 E CB 1.855 31.414 29.700 -0.234 0.000 1.312 18 E HN 0.365 nan 8.360 nan 0.000 0.452 19 A N 0.388 123.399 122.820 0.319 0.000 2.587 19 A HA 0.968 5.288 4.320 -0.000 0.000 0.293 19 A C -1.570 176.221 177.584 0.344 0.000 1.087 19 A CA -0.214 52.054 52.037 0.385 0.000 0.692 19 A CB 1.909 21.044 19.000 0.226 0.000 1.291 19 A HN 1.190 nan 8.150 nan 0.000 0.407 20 A N 0.531 123.466 122.820 0.192 0.000 2.604 20 A HA 0.685 5.004 4.320 -0.000 0.000 0.295 20 A C -1.642 175.975 177.584 0.056 0.000 1.067 20 A CA -0.391 51.702 52.037 0.093 0.000 0.683 20 A CB 0.949 19.913 19.000 -0.059 0.000 1.281 20 A HN 0.818 nan 8.150 nan 0.000 0.407 21 I N 1.784 122.365 120.570 0.018 0.000 2.378 21 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 21 I C -0.704 175.235 176.117 -0.295 0.000 0.992 21 I CA -0.653 60.557 61.300 -0.149 0.000 1.154 21 I CB 1.087 38.980 38.000 -0.178 0.000 1.315 21 I HN 0.315 nan 8.210 nan 0.000 0.448 22 V N 5.074 124.731 119.914 -0.428 0.000 2.525 22 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 22 V C 0.627 176.267 176.094 -0.757 0.000 1.034 22 V CA -0.784 61.247 62.300 -0.449 0.000 0.863 22 V CB 1.802 33.559 31.823 -0.110 0.000 0.999 22 V HN 0.900 nan 8.190 nan 0.000 0.423 23 G N 2.670 110.752 108.800 -1.197 0.000 2.544 23 G HA2 0.300 4.260 3.960 -0.000 0.000 0.242 23 G HA3 0.300 4.260 3.960 -0.000 0.000 0.242 23 G C -0.110 174.630 174.900 -0.267 0.000 1.247 23 G CA 0.209 44.773 45.100 -0.892 0.000 0.840 23 G HN 1.131 nan 8.290 nan 0.000 0.578 24 Y N -1.593 118.532 120.300 -0.292 0.000 2.626 24 Y HA 0.442 4.992 4.550 -0.000 0.000 0.248 24 Y C 1.099 176.949 175.900 -0.082 0.000 1.147 24 Y CA -1.045 56.966 58.100 -0.149 0.000 1.219 24 Y CB -0.668 37.720 38.460 -0.119 0.000 1.279 24 Y HN 0.404 nan 8.280 nan 0.000 0.541 25 C N 0.471 119.566 119.300 -0.342 0.000 2.792 25 C HA 0.209 4.669 4.460 -0.000 0.000 0.086 25 C C 1.889 176.810 174.990 -0.115 0.000 2.339 25 C CA 0.723 59.578 59.018 -0.272 0.000 1.394 25 C CB -0.115 27.399 27.740 -0.376 0.000 2.306 25 C HN 0.416 nan 8.230 nan 0.000 0.400 26 D N 1.165 121.513 120.400 -0.087 0.000 2.120 26 D HA 0.066 4.706 4.640 -0.000 0.000 0.202 26 D C 1.038 177.315 176.300 -0.038 0.000 0.972 26 D CA 1.134 55.115 54.000 -0.032 0.000 0.837 26 D CB -0.469 40.322 40.800 -0.014 0.000 0.989 26 D HN 0.445 nan 8.370 nan 0.000 0.469 27 A N 0.964 123.728 122.820 -0.093 0.000 3.118 27 A HA 0.071 4.391 4.320 -0.000 0.000 0.256 27 A C 0.496 177.671 177.584 -0.681 0.000 1.667 27 A CA -0.201 51.603 52.037 -0.389 0.000 1.338 27 A CB -0.735 18.143 19.000 -0.203 0.000 1.127 27 A HN -0.063 nan 8.150 nan 0.000 0.634 28 K N 2.008 122.171 120.400 -0.394 0.000 2.187 28 K HA 0.389 4.709 4.320 -0.000 0.000 0.242 28 K C -1.347 175.236 176.600 -0.028 0.000 1.179 28 K CA -0.065 56.124 56.287 -0.164 0.000 1.097 28 K CB -0.258 32.241 32.500 -0.001 0.000 1.634 28 K HN 0.661 nan 8.250 nan 0.000 0.335 29 Y N -2.544 117.840 120.300 0.141 0.000 2.774 29 Y HA 0.199 4.749 4.550 -0.000 0.000 0.346 29 Y C -0.907 175.079 175.900 0.143 0.000 1.222 29 Y CA -1.530 56.641 58.100 0.119 0.000 1.088 29 Y CB 0.190 38.722 38.460 0.120 0.000 1.354 29 Y HN -0.182 nan 8.280 nan 0.000 0.455 30 V N 2.052 122.167 119.914 0.336 0.000 2.599 30 V HA -0.117 4.002 4.120 -0.000 0.000 0.300 30 V C -0.117 176.265 176.094 0.480 0.000 1.034 30 V CA 0.527 62.964 62.300 0.227 0.000 1.115 30 V CB 0.185 32.083 31.823 0.124 0.000 0.934 30 V HN 0.860 nan 8.190 nan 0.000 0.485 31 W N 2.834 124.128 121.300 -0.010 0.000 2.640 31 W HA 0.562 5.222 4.660 -0.000 0.000 0.271 31 W C 0.728 177.262 176.519 0.026 0.000 1.218 31 W CA 0.244 57.563 57.345 -0.044 0.000 1.382 31 W CB -0.178 29.058 29.460 -0.374 0.000 1.067 31 W HN 0.643 nan 8.180 nan 0.000 0.590 32 A N -0.510 122.464 122.820 0.256 0.000 2.566 32 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 32 A C -1.366 176.318 177.584 0.168 0.000 1.059 32 A CA -0.075 52.099 52.037 0.229 0.000 0.691 32 A CB 0.860 20.046 19.000 0.311 0.000 1.282 32 A HN 0.252 nan 8.150 nan 0.000 0.401 33 A N 0.483 123.394 122.820 0.151 0.000 2.612 33 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 33 A C -0.151 177.509 177.584 0.127 0.000 1.075 33 A CA -0.320 51.806 52.037 0.147 0.000 0.680 33 A CB 0.557 19.637 19.000 0.132 0.000 1.279 33 A HN 1.261 nan 8.150 nan 0.000 0.411 34 T N 2.145 116.777 114.554 0.129 0.000 2.866 34 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 34 T C 0.802 175.528 174.700 0.043 0.000 1.005 34 T CA 1.047 63.191 62.100 0.074 0.000 1.162 34 T CB 0.122 69.020 68.868 0.050 0.000 0.968 34 T HN 1.417 nan 8.240 nan 0.000 0.530 35 A N 2.839 125.677 122.820 0.029 0.000 2.477 35 A HA 0.543 4.863 4.320 -0.000 0.000 0.246 35 A C 1.585 179.163 177.584 -0.011 0.000 1.078 35 A CA 0.125 52.170 52.037 0.015 0.000 0.770 35 A CB -0.502 18.507 19.000 0.016 0.000 1.011 35 A HN 1.608 nan 8.150 nan 0.000 0.494 36 G N 1.296 110.086 108.800 -0.018 0.000 2.175 36 G HA2 0.013 3.973 3.960 -0.000 0.000 0.244 36 G HA3 0.013 3.973 3.960 -0.000 0.000 0.244 36 G C 0.805 175.666 174.900 -0.065 0.000 0.982 36 G CA 0.476 45.555 45.100 -0.035 0.000 0.641 36 G HN 1.833 nan 8.290 nan 0.000 0.527 37 G N -0.947 107.805 108.800 -0.080 0.000 2.535 37 G HA2 0.627 4.587 3.960 -0.000 0.000 0.303 37 G HA3 0.627 4.587 3.960 -0.000 0.000 0.303 37 G C 1.392 176.214 174.900 -0.130 0.000 1.237 37 G CA 0.630 45.639 45.100 -0.151 0.000 0.986 37 G HN 1.258 nan 8.290 nan 0.000 0.494 38 V N -2.540 117.248 119.914 -0.210 0.000 2.719 38 V HA 0.032 4.152 4.120 -0.000 0.000 0.252 38 V C 2.133 178.222 176.094 -0.008 0.000 1.065 38 V CA 1.154 63.384 62.300 -0.116 0.000 1.086 38 V CB -0.964 30.790 31.823 -0.115 0.000 0.700 38 V HN 0.436 nan 8.190 nan 0.000 0.467 39 F N 2.593 122.472 119.950 -0.119 0.000 2.216 39 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 39 F C 2.736 178.449 175.800 -0.146 0.000 1.085 39 F CA 1.404 59.289 58.000 -0.191 0.000 1.326 39 F CB -1.221 37.669 39.000 -0.185 0.000 1.027 39 F HN 0.440 nan 8.300 nan 0.000 0.497 40 Q N 0.089 119.948 119.800 0.099 0.000 2.291 40 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 40 Q C 1.223 177.242 176.000 0.032 0.000 0.976 40 Q CA 1.715 57.552 55.803 0.057 0.000 0.875 40 Q CB -0.666 28.098 28.738 0.043 0.000 0.927 40 Q HN 0.353 nan 8.270 nan 0.000 0.450 41 S N -0.290 115.421 115.700 0.019 0.000 2.575 41 S HA 0.329 4.799 4.470 -0.000 0.000 0.237 41 S C 0.389 174.989 174.600 -0.000 0.000 0.975 41 S CA -0.733 57.473 58.200 0.010 0.000 0.960 41 S CB -0.216 62.986 63.200 0.005 0.000 0.822 41 S HN 0.261 nan 8.310 nan 0.000 0.472 42 I N 3.629 124.184 120.570 -0.026 0.000 2.815 42 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 42 I C 1.094 177.204 176.117 -0.012 0.000 1.209 42 I CA 0.352 61.615 61.300 -0.063 0.000 1.431 42 I CB 0.700 38.576 38.000 -0.207 0.000 1.351 42 I HN 0.342 nan 8.210 nan 0.000 0.585 43 T N 2.588 117.146 114.554 0.005 0.000 2.945 43 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 43 T C -2.014 172.718 174.700 0.054 0.000 1.025 43 T CA -2.003 60.120 62.100 0.037 0.000 1.039 43 T CB 1.867 70.755 68.868 0.034 0.000 1.068 43 T HN 0.256 nan 8.240 nan 0.000 0.497 44 P HA -0.124 nan 4.420 nan 0.000 0.216 44 P C 1.892 179.234 177.300 0.070 0.000 1.153 44 P CA 1.256 64.409 63.100 0.088 0.000 0.858 44 P CB -0.301 31.463 31.700 0.106 0.000 0.789 45 V N -2.124 117.825 119.914 0.059 0.000 2.515 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 45 V C 1.927 178.056 176.094 0.057 0.000 1.058 45 V CA 1.658 63.991 62.300 0.055 0.000 1.064 45 V CB -1.583 30.268 31.823 0.046 0.000 0.675 45 V HN 0.080 nan 8.190 nan 0.000 0.461 46 E N 0.705 120.935 120.200 0.050 0.000 2.106 46 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 46 E C 2.162 178.801 176.600 0.064 0.000 0.984 46 E CA 1.693 58.123 56.400 0.050 0.000 0.806 46 E CB -0.314 29.401 29.700 0.025 0.000 0.750 46 E HN 0.664 nan 8.360 nan 0.000 0.458 47 I N 1.621 122.229 120.570 0.063 0.000 2.179 47 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 47 I C 1.886 178.057 176.117 0.091 0.000 1.088 47 I CA 1.054 62.404 61.300 0.083 0.000 1.357 47 I CB -0.246 37.801 38.000 0.079 0.000 1.051 47 I HN 0.014 nan 8.210 nan 0.000 0.409 48 D N 0.430 120.884 120.400 0.090 0.000 2.149 48 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 48 D C 2.009 178.372 176.300 0.105 0.000 0.990 48 D CA 1.415 55.472 54.000 0.095 0.000 0.839 48 D CB -0.197 40.650 40.800 0.077 0.000 0.948 48 D HN 0.226 nan 8.370 nan 0.000 0.460 49 M N 0.342 120.008 119.600 0.109 0.000 2.132 49 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 49 M C 1.743 178.179 176.300 0.227 0.000 1.065 49 M CA 1.085 56.479 55.300 0.156 0.000 1.122 49 M CB -0.196 32.491 32.600 0.144 0.000 1.365 49 M HN -0.095 nan 8.290 nan 0.000 0.411 50 I N -0.130 120.521 120.570 0.134 0.000 2.226 50 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 50 I C 2.135 178.305 176.117 0.088 0.000 1.100 50 I CA 1.802 63.139 61.300 0.061 0.000 1.374 50 I CB -1.280 36.721 38.000 0.001 0.000 1.057 50 I HN 0.377 nan 8.210 nan 0.000 0.413 51 V N -1.892 118.074 119.914 0.087 0.000 3.621 51 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 51 V C 1.143 177.389 176.094 0.252 0.000 1.346 51 V CA 0.075 62.448 62.300 0.122 0.000 1.104 51 V CB -0.628 31.193 31.823 -0.004 0.000 0.913 51 V HN 0.191 nan 8.190 nan 0.000 0.432 52 G N 1.273 110.181 108.800 0.180 0.000 2.621 52 G HA2 0.257 4.217 3.960 -0.000 0.000 0.271 52 G HA3 0.257 4.217 3.960 -0.000 0.000 0.271 52 G C 0.754 175.676 174.900 0.037 0.000 1.236 52 G CA 0.112 45.271 45.100 0.098 0.000 0.958 52 G HN 0.572 nan 8.290 nan 0.000 0.512 53 K N -0.934 119.448 120.400 -0.030 0.000 2.148 53 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 53 K C 0.304 176.853 176.600 -0.085 0.000 1.050 53 K CA 0.897 57.132 56.287 -0.086 0.000 0.942 53 K CB 0.021 32.474 32.500 -0.078 0.000 0.724 53 K HN 0.315 nan 8.250 nan 0.000 0.446 54 D N 1.520 121.864 120.400 -0.093 0.000 2.336 54 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 54 D C -0.048 176.065 176.300 -0.311 0.000 1.213 54 D CA -0.276 53.628 54.000 -0.161 0.000 0.870 54 D CB 0.801 41.511 40.800 -0.150 0.000 1.076 54 D HN 0.041 nan 8.370 nan 0.000 0.483 55 R N 3.265 123.611 120.500 -0.257 0.000 2.466 55 R HA 0.170 4.510 4.340 -0.000 0.000 0.279 55 R C 0.408 176.529 176.300 -0.298 0.000 0.976 55 R CA -0.094 55.837 56.100 -0.282 0.000 1.081 55 R CB 0.396 30.749 30.300 0.089 0.000 1.215 55 R HN 0.494 nan 8.270 nan 0.000 0.546 56 E N -0.683 119.311 120.200 -0.343 0.000 2.354 56 E HA 0.138 4.488 4.350 -0.000 0.000 0.203 56 E C 1.743 178.293 176.600 -0.085 0.000 0.841 56 E CA 0.820 57.191 56.400 -0.048 0.000 1.046 56 E CB -0.103 29.585 29.700 -0.020 0.000 1.040 56 E HN 0.250 nan 8.360 nan 0.000 0.504 57 G N 2.097 110.748 108.800 -0.248 0.000 2.440 57 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 57 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 57 G C 1.368 176.256 174.900 -0.020 0.000 1.154 57 G CA 1.227 46.258 45.100 -0.115 0.000 0.767 57 G HN 0.297 nan 8.290 nan 0.000 0.552 58 F N -0.536 119.401 119.950 -0.021 0.000 2.546 58 F HA 0.304 4.830 4.527 -0.000 0.000 0.298 58 F C 1.760 177.473 175.800 -0.145 0.000 1.120 58 F CA -0.829 57.105 58.000 -0.111 0.000 1.456 58 F CB -1.110 37.780 39.000 -0.183 0.000 1.088 58 F HN 0.068 nan 8.300 nan 0.000 0.572 59 F N 1.196 121.349 119.950 0.338 0.000 2.293 59 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 59 F C 2.316 178.187 175.800 0.119 0.000 1.089 59 F CA 1.542 59.674 58.000 0.219 0.000 1.377 59 F CB -0.911 38.190 39.000 0.169 0.000 1.051 59 F HN -0.029 nan 8.300 nan 0.000 0.511 60 T N -1.316 113.390 114.554 0.254 0.000 2.976 60 T HA -0.024 4.326 4.350 -0.000 0.000 0.257 60 T C 1.470 176.236 174.700 0.110 0.000 1.051 60 T CA 1.016 63.206 62.100 0.151 0.000 1.141 60 T CB -0.184 68.746 68.868 0.104 0.000 0.881 60 T HN 0.287 nan 8.240 nan 0.000 0.461 61 N N 0.118 118.881 118.700 0.106 0.000 2.197 61 N HA 0.349 5.089 4.740 -0.000 0.000 0.201 61 N C 0.914 176.472 175.510 0.079 0.000 1.148 61 N CA 0.019 53.116 53.050 0.079 0.000 0.883 61 N CB 1.140 39.665 38.487 0.065 0.000 1.012 61 N HN 0.402 nan 8.380 nan 0.000 0.507 62 G N 1.578 110.435 108.800 0.094 0.000 2.697 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.240 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.240 62 G C -0.767 174.178 174.900 0.075 0.000 1.346 62 G CA 0.057 45.197 45.100 0.066 0.000 0.887 62 G HN 0.263 nan 8.290 nan 0.000 0.569 63 L N -3.658 117.588 121.223 0.038 0.000 2.502 63 L HA 0.999 5.339 4.340 -0.000 0.000 0.253 63 L C 0.309 177.200 176.870 0.035 0.000 1.070 63 L CA -0.152 54.716 54.840 0.046 0.000 0.871 63 L CB 1.472 43.550 42.059 0.032 0.000 1.487 63 L HN 1.649 nan 8.230 nan 0.000 0.408 64 T N -1.088 113.490 114.554 0.040 0.000 2.912 64 T HA 0.851 5.201 4.350 -0.000 0.000 0.288 64 T C -0.672 174.052 174.700 0.039 0.000 1.030 64 T CA -0.662 61.460 62.100 0.038 0.000 1.020 64 T CB 1.486 70.374 68.868 0.033 0.000 1.056 64 T HN 0.694 nan 8.240 nan 0.000 0.480 65 L N 1.687 122.937 121.223 0.044 0.000 2.404 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 65 L C 1.072 177.960 176.870 0.031 0.000 0.980 65 L CA -0.784 54.080 54.840 0.039 0.000 0.836 65 L CB 1.632 43.755 42.059 0.107 0.000 1.238 65 L HN 1.200 nan 8.230 nan 0.000 0.408 66 G N 2.974 111.779 108.800 0.009 0.000 2.283 66 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.280 66 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.280 66 G C 0.933 175.838 174.900 0.008 0.000 1.029 66 G CA 0.497 45.601 45.100 0.007 0.000 0.840 66 G HN 1.548 nan 8.290 nan 0.000 0.505 67 A N -2.348 120.480 122.820 0.014 0.000 3.413 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.268 67 A C 1.081 178.676 177.584 0.018 0.000 1.128 67 A CA 2.700 54.747 52.037 0.016 0.000 1.062 67 A CB -1.485 17.522 19.000 0.012 0.000 1.121 67 A HN 2.035 nan 8.150 nan 0.000 0.895 68 K N 1.428 121.840 120.400 0.019 0.000 2.297 68 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 68 K C 0.026 176.646 176.600 0.033 0.000 1.053 68 K CA -0.075 56.226 56.287 0.024 0.000 0.940 68 K CB 0.360 32.872 32.500 0.021 0.000 1.019 68 K HN 0.405 nan 8.250 nan 0.000 0.475 69 K N 3.365 123.784 120.400 0.031 0.000 2.412 69 K HA 0.145 4.464 4.320 -0.000 0.000 0.281 69 K C -0.616 176.005 176.600 0.036 0.000 1.027 69 K CA -0.206 56.100 56.287 0.032 0.000 0.989 69 K CB 0.330 32.847 32.500 0.028 0.000 0.935 69 K HN 0.581 nan 8.250 nan 0.000 0.475 70 C N 1.166 120.486 119.300 0.033 0.000 3.080 70 C HA 0.484 4.944 4.460 -0.000 0.000 0.307 70 C C -0.253 174.743 174.990 0.011 0.000 1.311 70 C CA -0.893 58.142 59.018 0.028 0.000 1.533 70 C CB 2.184 29.945 27.740 0.035 0.000 1.970 70 C HN 0.736 nan 8.230 nan 0.000 0.467 71 S N 0.368 116.070 115.700 0.003 0.000 2.501 71 S HA 0.618 5.087 4.470 -0.000 0.000 0.301 71 S C -0.653 173.906 174.600 -0.068 0.000 1.096 71 S CA -0.487 57.708 58.200 -0.008 0.000 1.063 71 S CB 1.448 64.664 63.200 0.026 0.000 1.042 71 S HN 0.494 nan 8.310 nan 0.000 0.494 72 V N 4.339 124.165 119.914 -0.148 0.000 2.406 72 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 72 V C 0.568 176.635 176.094 -0.044 0.000 1.043 72 V CA -0.284 61.840 62.300 -0.294 0.000 0.915 72 V CB 0.694 32.025 31.823 -0.820 0.000 0.988 72 V HN 0.817 nan 8.190 nan 0.000 0.466 73 I N 3.428 123.999 120.570 0.001 0.000 2.731 73 I HA 0.250 4.420 4.170 -0.000 0.000 0.260 73 I C 1.002 177.223 176.117 0.175 0.000 1.138 73 I CA 0.952 62.315 61.300 0.106 0.000 1.461 73 I CB -0.236 37.794 38.000 0.050 0.000 1.128 73 I HN 0.616 nan 8.210 nan 0.000 0.438 74 R N 1.088 121.658 120.500 0.116 0.000 2.566 74 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 74 R C -1.956 174.402 176.300 0.097 0.000 1.071 74 R CA -0.462 55.731 56.100 0.156 0.000 0.915 74 R CB 2.003 32.349 30.300 0.076 0.000 1.228 74 R HN -0.101 nan 8.270 nan 0.000 0.449 75 D N 1.681 122.209 120.400 0.214 0.000 2.453 75 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 75 D C -0.904 175.473 176.300 0.127 0.000 1.088 75 D CA -0.268 53.818 54.000 0.142 0.000 0.854 75 D CB 1.679 42.669 40.800 0.317 0.000 1.076 75 D HN 0.425 nan 8.370 nan 0.000 0.533 76 S N 3.050 118.775 115.700 0.041 0.000 2.741 76 S HA 0.074 4.544 4.470 -0.000 0.000 0.247 76 S C 1.311 175.893 174.600 -0.030 0.000 1.050 76 S CA -0.380 57.839 58.200 0.030 0.000 1.025 76 S CB 0.158 63.367 63.200 0.014 0.000 0.897 76 S HN 0.449 nan 8.310 nan 0.000 0.508 77 L N 0.706 121.880 121.223 -0.082 0.000 2.191 77 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 77 L C 0.473 177.031 176.870 -0.520 0.000 1.103 77 L CA 1.841 56.488 54.840 -0.322 0.000 0.769 77 L CB -0.227 41.576 42.059 -0.427 0.000 0.908 77 L HN 0.426 nan 8.230 nan 0.000 0.438 78 Y N -2.001 118.302 120.300 0.005 0.000 2.720 78 Y HA 0.345 4.895 4.550 -0.000 0.000 0.268 78 Y C 0.024 175.938 175.900 0.023 0.000 1.142 78 Y CA -0.790 57.318 58.100 0.013 0.000 1.193 78 Y CB 0.260 38.732 38.460 0.021 0.000 1.176 78 Y HN -0.304 nan 8.280 nan 0.000 0.542 79 V N 1.220 121.190 119.914 0.092 0.000 2.385 79 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 79 V C -0.062 176.068 176.094 0.060 0.000 1.043 79 V CA -0.951 61.394 62.300 0.074 0.000 0.906 79 V CB 0.703 32.558 31.823 0.053 0.000 0.995 79 V HN 0.139 nan 8.190 nan 0.000 0.467 80 D N 3.770 124.210 120.400 0.066 0.000 2.455 80 D HA 0.375 5.015 4.640 -0.000 0.000 0.241 80 D C 1.209 177.548 176.300 0.066 0.000 1.138 80 D CA 1.783 55.820 54.000 0.063 0.000 0.877 80 D CB 1.168 42.003 40.800 0.057 0.000 1.187 80 D HN 0.931 nan 8.370 nan 0.000 0.451 81 G N 2.251 111.103 108.800 0.086 0.000 2.159 81 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 81 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 81 G C 0.728 175.744 174.900 0.193 0.000 0.977 81 G CA 0.627 45.805 45.100 0.130 0.000 0.652 81 G HN 0.602 nan 8.290 nan 0.000 0.531 82 D N -1.426 119.064 120.400 0.150 0.000 3.093 82 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 82 D C 1.489 177.880 176.300 0.152 0.000 1.512 82 D CA 1.377 55.468 54.000 0.151 0.000 1.420 82 D CB -0.245 40.576 40.800 0.035 0.000 1.166 82 D HN 0.801 nan 8.370 nan 0.000 0.285 83 C N 1.608 120.921 119.300 0.021 0.000 4.454 83 C HA -0.060 4.400 4.460 -0.000 0.000 0.298 83 C C 0.514 175.432 174.990 -0.119 0.000 1.384 83 C CA 0.818 59.783 59.018 -0.088 0.000 2.002 83 C CB -3.129 24.556 27.740 -0.092 0.000 1.249 83 C HN 0.605 nan 8.230 nan 0.000 0.783 84 T N -2.429 112.075 114.554 -0.083 0.000 2.930 84 T HA 0.866 5.216 4.350 -0.000 0.000 0.290 84 T C -0.752 173.866 174.700 -0.136 0.000 1.052 84 T CA -0.841 61.194 62.100 -0.108 0.000 1.017 84 T CB 2.169 71.020 68.868 -0.029 0.000 1.137 84 T HN 0.345 nan 8.240 nan 0.000 0.511 85 M N 1.446 120.940 119.600 -0.177 0.000 2.501 85 M HA 0.433 4.913 4.480 -0.000 0.000 0.293 85 M C -1.512 174.704 176.300 -0.140 0.000 1.192 85 M CA -0.789 54.410 55.300 -0.169 0.000 0.886 85 M CB 2.542 34.984 32.600 -0.263 0.000 1.710 85 M HN 0.649 nan 8.290 nan 0.000 0.457 86 D N 3.215 123.557 120.400 -0.097 0.000 2.278 86 D HA 0.675 5.314 4.640 -0.000 0.000 0.245 86 D C -0.913 175.346 176.300 -0.068 0.000 1.052 86 D CA -0.088 53.880 54.000 -0.054 0.000 0.834 86 D CB 2.237 43.030 40.800 -0.012 0.000 1.194 86 D HN 0.402 nan 8.370 nan 0.000 0.481 87 I N 0.778 121.327 120.570 -0.034 0.000 3.042 87 I HA 0.464 4.634 4.170 -0.000 0.000 0.310 87 I C -0.236 175.899 176.117 0.031 0.000 1.117 87 I CA -0.910 60.374 61.300 -0.028 0.000 1.003 87 I CB 2.905 40.892 38.000 -0.023 0.000 1.228 87 I HN 0.015 nan 8.210 nan 0.000 0.443 88 R N 1.419 121.938 120.500 0.032 0.000 2.604 88 R HA 0.432 4.772 4.340 -0.000 0.000 0.281 88 R C -0.862 175.470 176.300 0.054 0.000 1.020 88 R CA -0.481 55.651 56.100 0.053 0.000 0.899 88 R CB 1.893 32.216 30.300 0.037 0.000 1.205 88 R HN 0.812 nan 8.270 nan 0.000 0.450 89 T N 0.740 115.341 114.554 0.078 0.000 2.900 89 T HA 0.185 4.535 4.350 -0.000 0.000 0.307 89 T C 0.010 174.728 174.700 0.029 0.000 1.065 89 T CA -0.399 61.743 62.100 0.070 0.000 1.105 89 T CB 0.704 69.647 68.868 0.125 0.000 0.979 89 T HN 0.433 nan 8.240 nan 0.000 0.544 90 K N 1.571 121.988 120.400 0.028 0.000 2.174 90 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 90 K C 0.249 176.851 176.600 0.003 0.000 1.015 90 K CA -0.539 55.756 56.287 0.013 0.000 0.933 90 K CB 1.235 33.746 32.500 0.019 0.000 1.025 90 K HN 0.678 nan 8.250 nan 0.000 0.463 91 S N 2.577 118.269 115.700 -0.013 0.000 2.405 91 S HA 0.010 4.480 4.470 -0.000 0.000 0.291 91 S C 0.942 175.538 174.600 -0.006 0.000 1.137 91 S CA -0.338 57.849 58.200 -0.022 0.000 1.061 91 S CB 0.635 63.809 63.200 -0.042 0.000 1.001 91 S HN 0.570 nan 8.310 nan 0.000 0.507 92 Q N 3.395 123.196 119.800 0.003 0.000 2.119 92 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 92 Q C 1.524 177.527 176.000 0.004 0.000 0.972 92 Q CA 1.679 57.487 55.803 0.008 0.000 0.847 92 Q CB -0.096 28.650 28.738 0.013 0.000 0.903 92 Q HN 0.913 nan 8.270 nan 0.000 0.433 93 G N -1.936 106.864 108.800 0.000 0.000 2.534 93 G HA2 0.373 4.333 3.960 -0.000 0.000 0.220 93 G HA3 0.373 4.333 3.960 -0.000 0.000 0.220 93 G C 0.727 175.621 174.900 -0.009 0.000 1.699 93 G CA 0.651 45.749 45.100 -0.003 0.000 0.769 93 G HN 0.461 nan 8.290 nan 0.000 0.632 94 G N -0.400 108.392 108.800 -0.014 0.000 4.077 94 G HA2 0.008 3.967 3.960 -0.000 0.000 0.199 94 G HA3 0.008 3.967 3.960 -0.000 0.000 0.199 94 G C 0.165 175.059 174.900 -0.010 0.000 1.302 94 G CA 0.561 45.656 45.100 -0.008 0.000 0.918 94 G HN 0.891 nan 8.290 nan 0.000 0.369 95 E N 1.732 121.921 120.200 -0.018 0.000 2.299 95 E HA 0.658 5.008 4.350 -0.000 0.000 0.265 95 E C -2.852 173.697 176.600 -0.086 0.000 0.911 95 E CA -2.126 54.260 56.400 -0.023 0.000 0.789 95 E CB 2.748 32.457 29.700 0.015 0.000 1.246 95 E HN 0.177 nan 8.360 nan 0.000 0.427 96 P HA -0.071 nan 4.420 nan 0.000 0.269 96 P C -0.043 176.955 177.300 -0.504 0.000 1.205 96 P CA 0.125 63.040 63.100 -0.309 0.000 0.780 96 P CB 0.223 31.702 31.700 -0.369 0.000 0.858 97 T N -0.939 113.320 114.554 -0.492 0.000 2.928 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 97 T C -0.778 173.487 174.700 -0.724 0.000 1.008 97 T CA -0.439 61.392 62.100 -0.448 0.000 1.057 97 T CB 0.443 69.207 68.868 -0.174 0.000 1.018 97 T HN 0.271 nan 8.240 nan 0.000 0.493 98 Y N 0.237 120.538 120.300 0.002 0.000 2.425 98 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 98 Y C 0.355 176.269 175.900 0.023 0.000 0.969 98 Y CA -1.383 56.718 58.100 0.001 0.000 1.052 98 Y CB 1.664 40.109 38.460 -0.025 0.000 1.215 98 Y HN 0.600 nan 8.280 nan 0.000 0.451 99 N N 1.441 120.249 118.700 0.179 0.000 2.518 99 N HA 0.469 5.208 4.740 -0.000 0.000 0.283 99 N C -1.123 174.483 175.510 0.159 0.000 1.119 99 N CA -0.238 52.893 53.050 0.136 0.000 0.983 99 N CB 2.003 40.559 38.487 0.114 0.000 1.139 99 N HN 0.308 nan 8.380 nan 0.000 0.465 100 V N 0.644 120.647 119.914 0.149 0.000 2.656 100 V HA 0.712 4.831 4.120 -0.000 0.000 0.307 100 V C -0.295 175.861 176.094 0.104 0.000 1.051 100 V CA -0.876 61.542 62.300 0.196 0.000 0.893 100 V CB 1.655 33.642 31.823 0.274 0.000 0.999 100 V HN 0.802 nan 8.190 nan 0.000 0.426 101 A N 4.104 126.971 122.820 0.079 0.000 2.365 101 A HA 0.940 5.260 4.320 -0.000 0.000 0.318 101 A C -1.069 176.425 177.584 -0.149 0.000 1.091 101 A CA -0.591 51.433 52.037 -0.022 0.000 0.763 101 A CB 1.847 20.846 19.000 -0.001 0.000 1.248 101 A HN 0.718 nan 8.150 nan 0.000 0.442 102 V N 1.022 120.766 119.914 -0.284 0.000 2.540 102 V HA 0.749 4.868 4.120 -0.000 0.000 0.302 102 V C 0.566 176.434 176.094 -0.377 0.000 1.035 102 V CA -0.221 61.757 62.300 -0.537 0.000 0.873 102 V CB 1.793 33.161 31.823 -0.758 0.000 0.992 102 V HN 1.218 nan 8.190 nan 0.000 0.428 103 G N 2.840 111.420 108.800 -0.367 0.000 2.470 103 G HA2 0.640 4.600 3.960 -0.000 0.000 0.320 103 G HA3 0.640 4.600 3.960 -0.000 0.000 0.320 103 G C -0.819 173.890 174.900 -0.318 0.000 1.245 103 G CA -0.771 44.176 45.100 -0.255 0.000 0.935 103 G HN 0.660 nan 8.290 nan 0.000 0.476 104 R N 2.134 122.452 120.500 -0.304 0.000 2.246 104 R HA 0.629 4.969 4.340 -0.000 0.000 0.332 104 R C 0.378 176.573 176.300 -0.174 0.000 0.974 104 R CA -0.398 55.500 56.100 -0.337 0.000 0.837 104 R CB 0.929 30.925 30.300 -0.507 0.000 1.145 104 R HN 0.606 nan 8.270 nan 0.000 0.467 105 A N 2.781 125.553 122.820 -0.080 0.000 2.621 105 A HA 0.454 4.774 4.320 -0.000 0.000 0.267 105 A C 1.187 178.839 177.584 0.113 0.000 1.506 105 A CA 0.036 52.074 52.037 0.001 0.000 0.873 105 A CB -0.163 18.839 19.000 0.004 0.000 1.577 105 A HN 0.850 nan 8.150 nan 0.000 0.536 106 G N -1.373 107.469 108.800 0.071 0.000 2.403 106 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 106 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 106 G C 1.408 176.261 174.900 -0.079 0.000 1.154 106 G CA 0.812 45.939 45.100 0.045 0.000 0.784 106 G HN 0.646 nan 8.290 nan 0.000 0.538 107 R N -1.040 119.395 120.500 -0.108 0.000 2.342 107 R HA 0.298 4.638 4.340 -0.000 0.000 0.204 107 R C 0.104 176.181 176.300 -0.372 0.000 0.882 107 R CA 0.354 56.280 56.100 -0.291 0.000 1.041 107 R CB 0.973 31.232 30.300 -0.070 0.000 1.188 107 R HN 0.341 nan 8.270 nan 0.000 0.598 108 V N -1.401 118.416 119.914 -0.161 0.000 3.040 108 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 108 V C -0.804 175.222 176.094 -0.114 0.000 1.115 108 V CA -1.241 60.857 62.300 -0.337 0.000 0.998 108 V CB 2.251 33.619 31.823 -0.759 0.000 1.042 108 V HN -0.073 nan 8.190 nan 0.000 0.433 109 L N 2.367 123.451 121.223 -0.233 0.000 2.317 109 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 109 L C -0.618 176.079 176.870 -0.288 0.000 1.024 109 L CA -0.937 53.712 54.840 -0.319 0.000 0.810 109 L CB 1.998 43.842 42.059 -0.358 0.000 1.240 109 L HN 0.539 nan 8.230 nan 0.000 0.427 110 V N 2.984 122.704 119.914 -0.323 0.000 2.370 110 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 110 V C -0.503 175.380 176.094 -0.352 0.000 1.029 110 V CA -0.292 61.885 62.300 -0.206 0.000 0.870 110 V CB 1.087 32.845 31.823 -0.108 0.000 0.984 110 V HN 0.362 nan 8.190 nan 0.000 0.451 111 F N 4.300 124.079 119.950 -0.286 0.000 2.469 111 F HA 0.747 5.274 4.527 -0.000 0.000 0.332 111 F C 0.094 175.798 175.800 -0.161 0.000 1.103 111 F CA -0.776 56.970 58.000 -0.424 0.000 0.979 111 F CB 2.185 40.526 39.000 -1.099 0.000 1.137 111 F HN 0.390 nan 8.300 nan 0.000 0.463 112 V N 1.829 121.861 119.914 0.195 0.000 2.789 112 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 112 V C -0.928 175.437 176.094 0.451 0.000 1.073 112 V CA -0.918 61.585 62.300 0.339 0.000 0.921 112 V CB 1.993 33.919 31.823 0.172 0.000 1.009 112 V HN 0.874 nan 8.190 nan 0.000 0.426 113 M N 3.688 123.512 119.600 0.375 0.000 2.253 113 M HA 0.746 5.226 4.480 -0.000 0.000 0.314 113 M C 0.299 176.639 176.300 0.067 0.000 1.019 113 M CA -0.207 55.192 55.300 0.165 0.000 0.932 113 M CB 1.473 33.996 32.600 -0.128 0.000 1.606 113 M HN 1.152 nan 8.290 nan 0.000 0.430 114 G N 3.890 112.746 108.800 0.092 0.000 2.539 114 G HA2 0.282 4.242 3.960 -0.000 0.000 0.258 114 G HA3 0.282 4.242 3.960 -0.000 0.000 0.258 114 G C -0.548 174.381 174.900 0.049 0.000 1.202 114 G CA -0.591 44.549 45.100 0.066 0.000 0.851 114 G HN 0.768 nan 8.290 nan 0.000 0.556 115 K N -0.041 120.372 120.400 0.023 0.000 2.234 115 K HA 0.043 4.363 4.320 -0.000 0.000 0.251 115 K C 0.646 177.358 176.600 0.186 0.000 1.011 115 K CA -0.063 56.245 56.287 0.035 0.000 0.889 115 K CB 0.594 33.096 32.500 0.004 0.000 1.011 115 K HN 0.658 nan 8.250 nan 0.000 0.505 116 E N 0.033 120.401 120.200 0.281 0.000 2.465 116 E HA -0.094 4.256 4.350 -0.000 0.000 0.260 116 E C 0.584 177.213 176.600 0.048 0.000 0.980 116 E CA 0.897 57.442 56.400 0.243 0.000 0.927 116 E CB 0.020 29.847 29.700 0.211 0.000 0.934 116 E HN 0.727 nan 8.360 nan 0.000 0.459 117 G N 2.797 111.580 108.800 -0.027 0.000 2.179 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 117 G C 0.153 174.860 174.900 -0.322 0.000 0.977 117 G CA 0.152 45.169 45.100 -0.139 0.000 0.641 117 G HN 0.520 nan 8.290 nan 0.000 0.533 118 V N 3.676 123.481 119.914 -0.182 0.000 2.455 118 V HA 0.398 4.518 4.120 -0.000 0.000 0.273 118 V C 0.914 176.914 176.094 -0.157 0.000 1.045 118 V CA -0.904 61.279 62.300 -0.195 0.000 0.976 118 V CB 0.830 32.628 31.823 -0.042 0.000 0.993 118 V HN 0.338 nan 8.190 nan 0.000 0.475 119 H N 3.367 122.458 119.070 0.036 0.000 2.544 119 H HA 0.233 4.789 4.556 -0.000 0.000 0.365 119 H C 1.302 176.650 175.328 0.034 0.000 1.268 119 H CA 0.117 56.182 56.048 0.029 0.000 1.400 119 H CB 1.026 30.799 29.762 0.018 0.000 1.538 119 H HN 0.681 nan 8.280 nan 0.000 0.597 120 G N 0.016 108.921 108.800 0.174 0.000 2.572 120 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 120 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 120 G C 1.616 176.560 174.900 0.073 0.000 1.133 120 G CA 0.531 45.691 45.100 0.101 0.000 0.791 120 G HN 0.657 nan 8.290 nan 0.000 0.538 121 G N 1.162 110.006 108.800 0.073 0.000 2.433 121 G HA2 0.018 3.978 3.960 -0.000 0.000 0.216 121 G HA3 0.018 3.978 3.960 -0.000 0.000 0.216 121 G C 1.768 176.694 174.900 0.043 0.000 1.186 121 G CA 1.276 46.401 45.100 0.043 0.000 0.779 121 G HN 0.466 nan 8.290 nan 0.000 0.543 122 G N 0.760 109.595 108.800 0.058 0.000 2.422 122 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.218 122 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.218 122 G C 1.826 176.759 174.900 0.054 0.000 1.146 122 G CA 0.760 45.891 45.100 0.052 0.000 0.769 122 G HN 0.420 nan 8.290 nan 0.000 0.547 123 L N 0.476 121.736 121.223 0.061 0.000 2.056 123 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 123 L C 2.748 179.652 176.870 0.055 0.000 1.078 123 L CA 1.108 55.986 54.840 0.063 0.000 0.749 123 L CB -0.488 41.615 42.059 0.074 0.000 0.901 123 L HN 0.257 nan 8.230 nan 0.000 0.433 124 N N 1.004 119.731 118.700 0.045 0.000 2.120 124 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 124 N C 1.905 177.458 175.510 0.071 0.000 1.024 124 N CA 1.593 54.665 53.050 0.038 0.000 0.852 124 N CB 0.049 38.544 38.487 0.014 0.000 1.003 124 N HN 0.320 nan 8.380 nan 0.000 0.424 125 K N 1.216 121.655 120.400 0.065 0.000 2.057 125 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 125 K C 2.140 178.826 176.600 0.143 0.000 1.049 125 K CA 1.274 57.621 56.287 0.101 0.000 0.931 125 K CB -0.113 32.423 32.500 0.060 0.000 0.714 125 K HN 0.051 nan 8.250 nan 0.000 0.440 126 K N 0.213 120.669 120.400 0.094 0.000 2.032 126 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 126 K C 1.961 178.606 176.600 0.076 0.000 1.048 126 K CA 1.489 57.824 56.287 0.079 0.000 0.927 126 K CB -0.254 32.285 32.500 0.064 0.000 0.712 126 K HN 0.253 nan 8.250 nan 0.000 0.441 127 A N 0.141 122.999 122.820 0.064 0.000 1.877 127 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 127 A C 2.100 179.703 177.584 0.031 0.000 1.186 127 A CA 1.594 53.644 52.037 0.021 0.000 0.620 127 A CB -1.016 17.963 19.000 -0.034 0.000 0.822 127 A HN 0.606 nan 8.150 nan 0.000 0.443 128 Y N 1.317 121.601 120.300 -0.027 0.000 2.081 128 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 128 Y C 2.688 178.598 175.900 0.017 0.000 1.163 128 Y CA 2.172 60.261 58.100 -0.018 0.000 1.135 128 Y CB -0.550 37.901 38.460 -0.014 0.000 0.970 128 Y HN 0.277 nan 8.280 nan 0.000 0.498 129 S N 0.385 116.077 115.700 -0.013 0.000 2.383 129 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 129 S C 2.074 176.646 174.600 -0.046 0.000 1.026 129 S CA 1.524 59.675 58.200 -0.081 0.000 0.981 129 S CB -0.443 62.809 63.200 0.086 0.000 0.818 129 S HN 0.643 nan 8.310 nan 0.000 0.472 130 M N 1.174 120.786 119.600 0.020 0.000 2.200 130 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 130 M C 2.083 178.447 176.300 0.107 0.000 1.066 130 M CA 1.247 56.620 55.300 0.123 0.000 1.127 130 M CB -0.272 32.416 32.600 0.146 0.000 1.379 130 M HN 0.351 nan 8.290 nan 0.000 0.420 131 A N 0.639 123.440 122.820 -0.032 0.000 1.930 131 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 131 A C 2.044 179.566 177.584 -0.103 0.000 1.175 131 A CA 1.359 53.351 52.037 -0.075 0.000 0.627 131 A CB -0.461 18.458 19.000 -0.134 0.000 0.815 131 A HN 0.390 nan 8.150 nan 0.000 0.443 132 K N -1.091 119.179 120.400 -0.217 0.000 2.025 132 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 132 K C 1.871 178.447 176.600 -0.040 0.000 1.049 132 K CA 1.632 57.796 56.287 -0.206 0.000 0.933 132 K CB -0.806 31.436 32.500 -0.431 0.000 0.714 132 K HN 0.653 nan 8.250 nan 0.000 0.438 133 Y N 1.989 122.254 120.300 -0.059 0.000 2.114 133 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 133 Y C 2.045 177.996 175.900 0.085 0.000 1.165 133 Y CA 1.546 59.662 58.100 0.026 0.000 1.148 133 Y CB -0.530 37.962 38.460 0.053 0.000 0.972 133 Y HN -0.064 nan 8.280 nan 0.000 0.504 134 L N -0.157 120.996 121.223 -0.117 0.000 2.056 134 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 134 L C 2.811 179.658 176.870 -0.038 0.000 1.078 134 L CA 1.615 56.383 54.840 -0.121 0.000 0.749 134 L CB -0.579 41.525 42.059 0.074 0.000 0.901 134 L HN 0.152 nan 8.230 nan 0.000 0.433 135 R N 0.340 120.819 120.500 -0.034 0.000 2.096 135 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 135 R C 1.702 177.978 176.300 -0.040 0.000 1.139 135 R CA 2.108 58.195 56.100 -0.023 0.000 0.952 135 R CB -0.164 30.115 30.300 -0.035 0.000 0.854 135 R HN 0.302 nan 8.270 nan 0.000 0.436 136 D N -0.475 119.883 120.400 -0.070 0.000 2.310 136 D HA -0.086 4.553 4.640 -0.000 0.000 0.212 136 D C 1.548 177.807 176.300 -0.068 0.000 0.965 136 D CA 1.372 55.338 54.000 -0.056 0.000 0.879 136 D CB 0.093 40.873 40.800 -0.033 0.000 0.921 136 D HN 0.341 nan 8.370 nan 0.000 0.510 137 S N -1.300 114.333 115.700 -0.113 0.000 2.575 137 S HA 0.318 4.787 4.470 -0.000 0.000 0.215 137 S C 1.612 176.252 174.600 0.067 0.000 0.966 137 S CA 0.465 58.642 58.200 -0.039 0.000 0.911 137 S CB 0.501 63.622 63.200 -0.132 0.000 0.780 137 S HN 0.241 nan 8.310 nan 0.000 0.514 138 G N -0.070 108.727 108.800 -0.006 0.000 2.159 138 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.227 138 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.227 138 G C -0.147 174.571 174.900 -0.303 0.000 0.986 138 G CA -0.059 44.957 45.100 -0.140 0.000 0.651 138 G HN 0.465 nan 8.290 nan 0.000 0.523 139 F N 0.000 119.940 119.950 -0.016 0.000 2.286 139 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 139 F CA 0.000 58.008 58.000 0.014 0.000 1.383 139 F CB 0.000 39.061 39.000 0.102 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574