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 2qbj_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.606 176.600 0.009 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 1.781 123.009 121.223 0.009 0.000 2.555 10 L HA 0.479 4.819 4.340 -0.000 0.000 0.264 10 L C -1.435 175.442 176.870 0.011 0.000 0.972 10 L CA -0.393 54.452 54.840 0.008 0.000 0.876 10 L CB 2.045 44.106 42.059 0.004 0.000 1.216 10 L HN 0.102 nan 8.230 nan 0.000 0.415 11 Q N 3.139 122.948 119.800 0.015 0.000 2.372 11 Q HA 0.293 4.633 4.340 -0.000 0.000 0.259 11 Q C -0.809 175.202 176.000 0.018 0.000 0.993 11 Q CA -0.353 55.461 55.803 0.018 0.000 0.854 11 Q CB 1.826 30.579 28.738 0.024 0.000 1.231 11 Q HN 0.449 nan 8.270 nan 0.000 0.462 12 E N 2.747 122.956 120.200 0.016 0.000 2.079 12 E HA 0.155 4.505 4.350 -0.000 0.000 0.252 12 E C -0.780 175.833 176.600 0.021 0.000 0.992 12 E CA -0.495 55.915 56.400 0.018 0.000 0.829 12 E CB 0.604 30.311 29.700 0.011 0.000 1.158 12 E HN 0.103 nan 8.360 nan 0.000 0.435 13 K N 3.309 123.725 120.400 0.028 0.000 2.248 13 K HA 0.151 4.471 4.320 -0.000 0.000 0.281 13 K C -0.497 176.125 176.600 0.036 0.000 1.054 13 K CA -0.584 55.720 56.287 0.028 0.000 0.903 13 K CB 0.613 33.130 32.500 0.028 0.000 1.077 13 K HN 0.327 nan 8.250 nan 0.000 0.474 14 L N 7.783 129.025 121.223 0.031 0.000 2.315 14 L HA 0.129 4.469 4.340 -0.000 0.000 0.283 14 L C 0.701 177.597 176.870 0.043 0.000 1.089 14 L CA 0.377 55.240 54.840 0.038 0.000 0.833 14 L CB 0.172 42.246 42.059 0.026 0.000 1.170 14 L HN 0.931 nan 8.230 nan 0.000 0.442 15 I N 4.530 125.135 120.570 0.059 0.000 2.141 15 I HA -0.046 4.124 4.170 -0.000 0.000 0.236 15 I C 0.895 177.044 176.117 0.053 0.000 1.071 15 I CA 1.092 62.425 61.300 0.054 0.000 1.345 15 I CB 0.060 38.098 38.000 0.063 0.000 1.066 15 I HN 0.777 nan 8.210 nan 0.000 0.406 16 A N -0.693 122.171 122.820 0.072 0.000 2.567 16 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 16 A C -1.640 176.003 177.584 0.098 0.000 1.048 16 A CA -0.373 51.708 52.037 0.072 0.000 0.661 16 A CB 1.402 20.442 19.000 0.067 0.000 1.288 16 A HN -0.075 nan 8.150 nan 0.000 0.424 17 V N 1.100 121.071 119.914 0.095 0.000 2.760 17 V HA 0.724 4.844 4.120 -0.000 0.000 0.309 17 V C -1.177 175.010 176.094 0.154 0.000 1.077 17 V CA -0.645 61.728 62.300 0.122 0.000 0.910 17 V CB 1.976 33.849 31.823 0.084 0.000 1.008 17 V HN 1.024 nan 8.190 nan 0.000 0.424 18 N N 3.911 122.726 118.700 0.192 0.000 2.404 18 N HA 0.608 5.348 4.740 -0.000 0.000 0.297 18 N C 0.445 176.096 175.510 0.235 0.000 1.163 18 N CA -0.782 52.378 53.050 0.184 0.000 0.864 18 N CB 1.931 40.506 38.487 0.146 0.000 1.247 18 N HN 0.718 nan 8.380 nan 0.000 0.510 19 R N 0.695 121.290 120.500 0.158 0.000 2.040 19 R HA 0.283 4.623 4.340 -0.000 0.000 0.219 19 R C -0.570 175.645 176.300 -0.143 0.000 1.216 19 R CA 0.574 56.656 56.100 -0.029 0.000 0.952 19 R CB -0.092 30.184 30.300 -0.040 0.000 0.833 19 R HN 0.349 nan 8.270 nan 0.000 0.456 20 V N 0.000 119.872 119.914 -0.071 0.000 3.547 20 V HA -0.230 3.890 4.120 -0.000 0.000 0.507 20 V C -0.499 175.535 176.094 -0.100 0.000 0.682 20 V CA 0.848 63.116 62.300 -0.053 0.000 2.059 20 V CB -0.782 31.034 31.823 -0.012 0.000 2.485 20 V HN 0.848 nan 8.190 nan 0.000 0.509 21 S N 3.018 118.684 115.700 -0.056 0.000 2.851 21 S HA 0.935 5.405 4.470 -0.000 0.000 0.313 21 S C -0.850 173.724 174.600 -0.044 0.000 1.163 21 S CA -0.014 58.153 58.200 -0.056 0.000 0.850 21 S CB 2.671 65.862 63.200 -0.016 0.000 1.245 21 S HN 1.454 nan 8.310 nan 0.000 0.558 22 K N 1.396 121.770 120.400 -0.044 0.000 2.790 22 K HA 0.265 4.585 4.320 -0.000 0.000 0.253 22 K C -0.835 175.750 176.600 -0.026 0.000 1.082 22 K CA -0.234 56.031 56.287 -0.036 0.000 1.067 22 K CB 1.282 33.750 32.500 -0.054 0.000 1.284 22 K HN 0.829 nan 8.250 nan 0.000 0.529 23 T N 2.035 116.582 114.554 -0.011 0.000 2.919 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 23 T C 0.028 174.724 174.700 -0.006 0.000 1.031 23 T CA 0.114 62.213 62.100 -0.003 0.000 1.127 23 T CB 0.499 69.369 68.868 0.003 0.000 0.952 23 T HN 0.445 nan 8.240 nan 0.000 0.540 24 V N 2.427 122.339 119.914 -0.003 0.000 3.203 24 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 24 V C 1.355 177.449 176.094 0.000 0.000 1.361 24 V CA -0.602 61.695 62.300 -0.005 0.000 1.066 24 V CB 1.371 33.187 31.823 -0.011 0.000 1.085 24 V HN 0.925 nan 8.190 nan 0.000 0.456 25 K N 0.975 121.374 120.400 -0.000 0.000 2.066 25 K HA -0.196 4.124 4.320 -0.000 0.000 0.221 25 K C 1.834 178.437 176.600 0.005 0.000 1.056 25 K CA 2.694 58.982 56.287 0.002 0.000 0.950 25 K CB -1.487 31.013 32.500 0.001 0.000 0.726 25 K HN 1.180 nan 8.250 nan 0.000 0.456 26 G N 0.743 109.546 108.800 0.006 0.000 2.491 26 G HA2 0.107 4.067 3.960 -0.000 0.000 0.218 26 G HA3 0.107 4.067 3.960 -0.000 0.000 0.218 26 G C 0.780 175.690 174.900 0.017 0.000 1.180 26 G CA 1.121 46.228 45.100 0.011 0.000 0.774 26 G HN 0.838 nan 8.290 nan 0.000 0.562 27 G N -1.526 107.285 108.800 0.018 0.000 2.404 27 G HA2 0.348 4.308 3.960 -0.000 0.000 0.253 27 G HA3 0.348 4.308 3.960 -0.000 0.000 0.253 27 G C -1.146 173.770 174.900 0.027 0.000 1.253 27 G CA -0.206 44.909 45.100 0.025 0.000 0.917 27 G HN 0.373 nan 8.290 nan 0.000 0.480 28 R N 0.223 120.749 120.500 0.044 0.000 2.441 28 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 28 R C -0.766 175.581 176.300 0.079 0.000 1.070 28 R CA -0.358 55.772 56.100 0.050 0.000 1.047 28 R CB 0.311 30.646 30.300 0.058 0.000 1.016 28 R HN 0.379 nan 8.270 nan 0.000 0.477 29 I N 7.247 127.827 120.570 0.017 0.000 2.460 29 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 29 I C 0.093 176.114 176.117 -0.159 0.000 1.057 29 I CA -0.861 60.385 61.300 -0.090 0.000 1.179 29 I CB 0.363 38.270 38.000 -0.155 0.000 1.329 29 I HN 0.542 nan 8.210 nan 0.000 0.478 30 F N 3.841 123.729 119.950 -0.104 0.000 2.633 30 F HA 0.387 4.914 4.527 -0.000 0.000 0.338 30 F C 0.649 176.295 175.800 -0.256 0.000 1.206 30 F CA 0.240 58.119 58.000 -0.202 0.000 1.378 30 F CB 0.103 38.982 39.000 -0.202 0.000 1.116 30 F HN 0.361 nan 8.300 nan 0.000 0.615 31 S N -0.317 115.148 115.700 -0.392 0.000 2.724 31 S HA 0.756 5.226 4.470 -0.000 0.000 0.278 31 S C -2.022 172.132 174.600 -0.743 0.000 1.190 31 S CA -0.849 57.105 58.200 -0.410 0.000 0.860 31 S CB 0.844 63.910 63.200 -0.223 0.000 1.206 31 S HN 0.554 nan 8.310 nan 0.000 0.507 32 F N 0.925 120.885 119.950 0.018 0.000 2.635 32 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 32 F C -0.166 175.614 175.800 -0.032 0.000 1.119 32 F CA -0.471 57.540 58.000 0.019 0.000 1.000 32 F CB 2.173 41.191 39.000 0.030 0.000 1.278 32 F HN 0.505 nan 8.300 nan 0.000 0.446 33 T N 0.158 114.811 114.554 0.164 0.000 2.841 33 T HA 0.907 5.257 4.350 -0.000 0.000 0.285 33 T C -0.873 173.853 174.700 0.043 0.000 0.991 33 T CA -0.743 61.351 62.100 -0.009 0.000 0.966 33 T CB 1.675 70.574 68.868 0.052 0.000 0.962 33 T HN 0.914 nan 8.240 nan 0.000 0.438 34 A N 3.463 126.242 122.820 -0.068 0.000 2.330 34 A HA 0.760 5.080 4.320 -0.000 0.000 0.313 34 A C -0.891 176.753 177.584 0.101 0.000 1.124 34 A CA -0.880 51.180 52.037 0.039 0.000 0.774 34 A CB 1.231 20.239 19.000 0.014 0.000 1.198 34 A HN 0.922 nan 8.150 nan 0.000 0.465 35 L N 2.374 123.735 121.223 0.230 0.000 2.272 35 L HA 0.779 5.119 4.340 -0.000 0.000 0.289 35 L C 0.017 177.005 176.870 0.198 0.000 1.032 35 L CA 0.472 55.505 54.840 0.322 0.000 0.810 35 L CB 1.645 43.893 42.059 0.315 0.000 1.205 35 L HN 0.707 nan 8.230 nan 0.000 0.422 36 T N 4.811 119.486 114.554 0.202 0.000 2.952 36 T HA 0.681 5.031 4.350 -0.000 0.000 0.305 36 T C -0.893 173.901 174.700 0.157 0.000 1.064 36 T CA -0.308 61.873 62.100 0.135 0.000 1.008 36 T CB 0.999 69.912 68.868 0.076 0.000 1.078 36 T HN 0.588 nan 8.240 nan 0.000 0.459 37 V N 2.186 122.176 119.914 0.127 0.000 2.966 37 V HA 0.994 5.114 4.120 -0.000 0.000 0.317 37 V C -0.648 175.488 176.094 0.070 0.000 1.070 37 V CA -0.689 61.689 62.300 0.129 0.000 1.008 37 V CB 1.672 33.562 31.823 0.112 0.000 1.070 37 V HN 0.694 nan 8.190 nan 0.000 0.457 38 V N 1.155 121.104 119.914 0.057 0.000 2.668 38 V HA 0.865 4.985 4.120 -0.000 0.000 0.304 38 V C 0.391 176.500 176.094 0.025 0.000 1.071 38 V CA 0.449 62.768 62.300 0.030 0.000 0.894 38 V CB 1.630 33.461 31.823 0.014 0.000 1.008 38 V HN 1.436 nan 8.190 nan 0.000 0.425 39 G N 1.907 110.718 108.800 0.019 0.000 2.658 39 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 39 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 39 G C -0.046 174.860 174.900 0.010 0.000 1.320 39 G CA 0.060 45.167 45.100 0.012 0.000 0.933 39 G HN 0.654 nan 8.290 nan 0.000 0.476 40 D N -2.064 118.340 120.400 0.007 0.000 2.388 40 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 40 D C 1.543 177.853 176.300 0.016 0.000 1.035 40 D CA 1.002 55.007 54.000 0.009 0.000 0.875 40 D CB 0.251 41.054 40.800 0.005 0.000 0.984 40 D HN 1.497 nan 8.370 nan 0.000 0.508 41 G N 1.101 109.909 108.800 0.013 0.000 2.157 41 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 41 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 41 G C 0.686 175.599 174.900 0.021 0.000 0.982 41 G CA 0.440 45.558 45.100 0.030 0.000 0.650 41 G HN 0.538 nan 8.290 nan 0.000 0.527 42 N N -0.556 118.144 118.700 0.000 0.000 2.372 42 N HA 0.235 4.975 4.740 -0.000 0.000 0.242 42 N C 1.549 177.046 175.510 -0.020 0.000 1.124 42 N CA 1.447 54.496 53.050 -0.003 0.000 0.824 42 N CB 0.464 38.956 38.487 0.008 0.000 1.468 42 N HN 0.851 nan 8.380 nan 0.000 0.470 43 G N 0.607 109.395 108.800 -0.019 0.000 4.449 43 G HA2 0.164 4.124 3.960 -0.000 0.000 0.195 43 G HA3 0.164 4.124 3.960 -0.000 0.000 0.195 43 G C -0.516 174.374 174.900 -0.016 0.000 0.806 43 G CA -0.382 44.705 45.100 -0.022 0.000 0.774 43 G HN 0.013 nan 8.290 nan 0.000 0.508 44 R N 0.511 121.005 120.500 -0.011 0.000 2.460 44 R HA 0.782 5.122 4.340 -0.000 0.000 0.303 44 R C -0.294 176.005 176.300 -0.002 0.000 0.968 44 R CA -0.426 55.671 56.100 -0.005 0.000 0.889 44 R CB 1.991 32.290 30.300 -0.002 0.000 1.123 44 R HN 0.164 nan 8.270 nan 0.000 0.455 45 V N -0.550 119.367 119.914 0.006 0.000 3.114 45 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 45 V C -0.260 175.855 176.094 0.035 0.000 1.168 45 V CA -1.081 61.230 62.300 0.018 0.000 1.015 45 V CB 2.373 34.205 31.823 0.015 0.000 1.050 45 V HN 0.765 nan 8.190 nan 0.000 0.433 46 G N 1.635 110.471 108.800 0.060 0.000 1.895 46 G HA2 0.522 4.482 3.960 -0.000 0.000 0.302 46 G HA3 0.522 4.482 3.960 -0.000 0.000 0.302 46 G C -1.281 173.673 174.900 0.090 0.000 1.691 46 G CA -0.548 44.591 45.100 0.066 0.000 0.929 46 G HN 1.310 nan 8.290 nan 0.000 0.629 47 F N 1.835 121.782 119.950 -0.005 0.000 2.368 47 F HA 0.902 5.429 4.527 -0.000 0.000 0.315 47 F C 0.397 176.213 175.800 0.027 0.000 1.145 47 F CA -1.186 56.820 58.000 0.009 0.000 1.095 47 F CB 1.921 40.922 39.000 0.001 0.000 1.286 47 F HN 0.653 nan 8.300 nan 0.000 0.530 48 G N 1.290 109.992 108.800 -0.163 0.000 2.733 48 G HA2 0.422 4.382 3.960 -0.000 0.000 0.289 48 G HA3 0.422 4.382 3.960 -0.000 0.000 0.289 48 G C -2.698 172.246 174.900 0.073 0.000 1.473 48 G CA -0.598 44.348 45.100 -0.256 0.000 1.123 48 G HN 0.843 nan 8.290 nan 0.000 0.544 49 Y N 2.376 122.636 120.300 -0.066 0.000 2.356 49 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 49 Y C 0.296 176.215 175.900 0.032 0.000 0.958 49 Y CA -0.870 57.286 58.100 0.094 0.000 1.196 49 Y CB 1.627 40.224 38.460 0.227 0.000 1.137 49 Y HN 0.674 nan 8.280 nan 0.000 0.485 50 G N 5.983 114.580 108.800 -0.339 0.000 2.617 50 G HA2 0.559 4.519 3.960 -0.000 0.000 0.306 50 G HA3 0.559 4.519 3.960 -0.000 0.000 0.306 50 G C -1.864 172.820 174.900 -0.360 0.000 1.360 50 G CA -1.241 43.683 45.100 -0.293 0.000 0.983 50 G HN 0.600 nan 8.290 nan 0.000 0.496 51 K N 0.440 120.678 120.400 -0.269 0.000 2.397 51 K HA 0.859 5.179 4.320 -0.000 0.000 0.253 51 K C -0.765 175.793 176.600 -0.069 0.000 0.932 51 K CA -0.863 55.322 56.287 -0.172 0.000 0.795 51 K CB 2.658 35.053 32.500 -0.176 0.000 1.159 51 K HN 0.710 nan 8.250 nan 0.000 0.424 52 A N 1.895 124.713 122.820 -0.004 0.000 2.566 52 A HA 0.405 4.725 4.320 -0.000 0.000 0.292 52 A C 0.466 178.099 177.584 0.081 0.000 1.112 52 A CA -1.004 51.043 52.037 0.017 0.000 0.707 52 A CB 1.753 20.759 19.000 0.010 0.000 1.302 52 A HN 0.928 nan 8.150 nan 0.000 0.409 53 R N 0.183 120.710 120.500 0.045 0.000 2.120 53 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 53 R C -0.426 176.022 176.300 0.246 0.000 1.123 53 R CA 1.409 57.545 56.100 0.061 0.000 0.975 53 R CB 0.103 30.392 30.300 -0.019 0.000 0.866 53 R HN 0.736 nan 8.270 nan 0.000 0.446 54 E N 0.890 121.193 120.200 0.171 0.000 2.175 54 E HA 0.071 4.421 4.350 -0.000 0.000 0.278 54 E C 1.314 177.933 176.600 0.031 0.000 0.969 54 E CA -0.279 56.199 56.400 0.128 0.000 0.796 54 E CB 2.239 31.969 29.700 0.050 0.000 1.104 54 E HN -0.073 nan 8.360 nan 0.000 0.395 55 V N 4.576 124.353 119.914 -0.229 0.000 2.277 55 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 55 V C -0.608 175.374 176.094 -0.186 0.000 1.067 55 V CA 2.199 64.213 62.300 -0.477 0.000 1.047 55 V CB -1.512 29.873 31.823 -0.730 0.000 0.649 55 V HN 0.664 nan 8.190 nan 0.000 0.447 56 P HA -0.108 nan 4.420 nan 0.000 0.215 56 P C 1.769 179.043 177.300 -0.043 0.000 1.157 56 P CA 2.123 65.179 63.100 -0.074 0.000 0.856 56 P CB -0.080 31.584 31.700 -0.061 0.000 0.786 57 A N 1.336 124.140 122.820 -0.027 0.000 1.881 57 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 57 A C 2.601 180.172 177.584 -0.021 0.000 1.215 57 A CA 3.191 55.219 52.037 -0.015 0.000 0.648 57 A CB -1.785 17.215 19.000 0.001 0.000 0.832 57 A HN 0.258 nan 8.150 nan 0.000 0.455 58 A N -0.058 122.753 122.820 -0.015 0.000 1.884 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 58 A C 2.133 179.688 177.584 -0.049 0.000 1.197 58 A CA 1.957 53.972 52.037 -0.036 0.000 0.637 58 A CB -0.909 18.080 19.000 -0.017 0.000 0.827 58 A HN 0.628 nan 8.150 nan 0.000 0.450 59 I N -1.035 119.513 120.570 -0.036 0.000 2.208 59 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 59 I C 2.735 178.837 176.117 -0.026 0.000 1.097 59 I CA 1.914 63.197 61.300 -0.028 0.000 1.363 59 I CB -0.528 37.458 38.000 -0.025 0.000 1.051 59 I HN 0.387 nan 8.210 nan 0.000 0.413 60 Q N 2.055 121.839 119.800 -0.028 0.000 1.993 60 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 60 Q C 2.134 178.117 176.000 -0.028 0.000 0.984 60 Q CA 2.133 57.922 55.803 -0.024 0.000 0.837 60 Q CB -0.226 28.498 28.738 -0.022 0.000 0.902 60 Q HN 0.601 nan 8.270 nan 0.000 0.423 61 K N -0.853 119.526 120.400 -0.034 0.000 2.209 61 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 61 K C 1.964 178.535 176.600 -0.048 0.000 1.048 61 K CA 1.241 57.505 56.287 -0.039 0.000 0.940 61 K CB -0.360 32.115 32.500 -0.042 0.000 0.729 61 K HN 0.171 nan 8.250 nan 0.000 0.451 62 A N 1.884 124.673 122.820 -0.052 0.000 1.898 62 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 62 A C 2.248 179.808 177.584 -0.041 0.000 1.181 62 A CA 1.352 53.358 52.037 -0.052 0.000 0.620 62 A CB -0.395 18.580 19.000 -0.042 0.000 0.819 62 A HN 0.186 nan 8.150 nan 0.000 0.442 63 M N -0.178 119.405 119.600 -0.028 0.000 2.082 63 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 63 M C 2.054 178.333 176.300 -0.035 0.000 1.069 63 M CA 2.235 57.522 55.300 -0.022 0.000 1.102 63 M CB -1.401 31.190 32.600 -0.015 0.000 1.336 63 M HN 0.758 nan 8.290 nan 0.000 0.404 64 E N 0.649 120.827 120.200 -0.037 0.000 2.070 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 64 E C 1.883 178.449 176.600 -0.057 0.000 1.004 64 E CA 1.689 58.065 56.400 -0.040 0.000 0.805 64 E CB -0.126 29.552 29.700 -0.036 0.000 0.744 64 E HN 0.238 nan 8.360 nan 0.000 0.451 65 K N 0.494 120.850 120.400 -0.074 0.000 2.032 65 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 65 K C 2.277 178.789 176.600 -0.147 0.000 1.048 65 K CA 1.405 57.625 56.287 -0.112 0.000 0.927 65 K CB -0.902 31.519 32.500 -0.132 0.000 0.712 65 K HN 0.326 nan 8.250 nan 0.000 0.441 66 A N 1.939 124.680 122.820 -0.132 0.000 1.892 66 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 66 A C 2.238 179.776 177.584 -0.078 0.000 1.188 66 A CA 1.607 53.572 52.037 -0.120 0.000 0.631 66 A CB -0.476 18.496 19.000 -0.046 0.000 0.822 66 A HN 0.271 nan 8.150 nan 0.000 0.447 67 R N -0.675 119.793 120.500 -0.054 0.000 2.105 67 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 67 R C 0.445 176.719 176.300 -0.044 0.000 1.135 67 R CA 0.761 56.839 56.100 -0.037 0.000 0.967 67 R CB -0.249 30.033 30.300 -0.029 0.000 0.861 67 R HN 0.415 nan 8.270 nan 0.000 0.442 68 R N 1.082 121.545 120.500 -0.062 0.000 2.577 68 R HA 0.057 4.397 4.340 -0.000 0.000 0.269 68 R C 0.200 176.455 176.300 -0.075 0.000 1.084 68 R CA -0.633 55.431 56.100 -0.060 0.000 1.163 68 R CB -0.053 30.209 30.300 -0.064 0.000 1.100 68 R HN 0.071 nan 8.270 nan 0.000 0.547 69 N N 0.129 118.796 118.700 -0.056 0.000 2.688 69 N HA -0.171 4.569 4.740 -0.000 0.000 0.258 69 N C -0.411 175.076 175.510 -0.038 0.000 1.016 69 N CA 0.584 53.604 53.050 -0.049 0.000 0.747 69 N CB -0.283 38.160 38.487 -0.074 0.000 0.895 69 N HN 0.418 nan 8.380 nan 0.000 0.543 70 M N -0.114 119.473 119.600 -0.021 0.000 2.066 70 M HA 0.521 5.001 4.480 -0.000 0.000 0.203 70 M C 0.596 176.901 176.300 0.008 0.000 1.145 70 M CA -0.382 54.915 55.300 -0.004 0.000 1.084 70 M CB 0.437 33.034 32.600 -0.005 0.000 1.177 70 M HN 0.280 nan 8.290 nan 0.000 0.588 71 I N -0.231 120.346 120.570 0.011 0.000 2.908 71 I HA 0.240 4.410 4.170 -0.000 0.000 0.300 71 I C -1.815 174.304 176.117 0.003 0.000 1.385 71 I CA -0.555 60.751 61.300 0.010 0.000 1.004 71 I CB 2.488 40.499 38.000 0.018 0.000 1.309 71 I HN 0.651 nan 8.210 nan 0.000 0.449 72 N N 5.295 123.995 118.700 0.001 0.000 2.407 72 N HA 0.597 5.337 4.740 -0.000 0.000 0.277 72 N C -1.337 174.170 175.510 -0.006 0.000 0.995 72 N CA -0.509 52.539 53.050 -0.003 0.000 0.903 72 N CB 2.174 40.660 38.487 -0.002 0.000 1.218 72 N HN 0.152 nan 8.380 nan 0.000 0.487 73 V N 0.258 120.165 119.914 -0.013 0.000 2.732 73 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 73 V C 0.422 176.507 176.094 -0.015 0.000 1.053 73 V CA -1.204 61.086 62.300 -0.017 0.000 0.957 73 V CB 1.744 33.549 31.823 -0.030 0.000 1.018 73 V HN 0.781 nan 8.190 nan 0.000 0.452 74 A N 4.518 127.333 122.820 -0.009 0.000 3.091 74 A HA 0.462 4.782 4.320 -0.000 0.000 0.264 74 A C 0.219 177.797 177.584 -0.010 0.000 1.673 74 A CA -0.255 51.780 52.037 -0.004 0.000 1.362 74 A CB -0.976 18.029 19.000 0.009 0.000 1.137 74 A HN 0.774 nan 8.150 nan 0.000 0.617 75 L N 1.672 122.881 121.223 -0.024 0.000 2.505 75 L HA 0.037 4.377 4.340 -0.000 0.000 0.279 75 L C 0.645 177.501 176.870 -0.023 0.000 1.211 75 L CA -0.447 54.371 54.840 -0.037 0.000 1.059 75 L CB -0.926 41.097 42.059 -0.060 0.000 1.340 75 L HN 0.604 nan 8.230 nan 0.000 0.447 76 N N 4.281 122.975 118.700 -0.011 0.000 2.417 76 N HA -0.088 4.652 4.740 -0.000 0.000 0.272 76 N C 0.933 176.442 175.510 -0.002 0.000 1.304 76 N CA 0.757 53.806 53.050 -0.001 0.000 0.906 76 N CB 0.182 38.673 38.487 0.007 0.000 1.135 76 N HN 0.701 nan 8.380 nan 0.000 0.483 77 N N 2.488 121.190 118.700 0.005 0.000 3.084 77 N HA -0.262 4.478 4.740 -0.000 0.000 0.197 77 N C 0.324 175.845 175.510 0.019 0.000 0.452 77 N CA 2.058 55.118 53.050 0.016 0.000 1.891 77 N CB -1.514 36.984 38.487 0.020 0.000 1.456 77 N HN 0.618 nan 8.380 nan 0.000 0.380 78 G N 0.262 109.072 108.800 0.018 0.000 4.008 78 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 78 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 78 G C 0.026 174.899 174.900 -0.045 0.000 1.021 78 G CA 1.103 46.206 45.100 0.005 0.000 0.833 78 G HN 0.749 nan 8.290 nan 0.000 0.454 79 T N -0.197 114.336 114.554 -0.036 0.000 2.598 79 T HA 0.693 5.043 4.350 -0.000 0.000 0.254 79 T C -0.592 174.075 174.700 -0.056 0.000 0.889 79 T CA -0.501 61.573 62.100 -0.045 0.000 1.091 79 T CB 0.655 69.510 68.868 -0.021 0.000 1.437 79 T HN -0.001 nan 8.240 nan 0.000 0.542 80 L N 1.488 122.674 121.223 -0.061 0.000 2.387 80 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 80 L C 1.375 178.228 176.870 -0.029 0.000 1.059 80 L CA -0.688 54.108 54.840 -0.074 0.000 0.801 80 L CB 0.673 42.651 42.059 -0.135 0.000 1.223 80 L HN 0.627 nan 8.230 nan 0.000 0.456 81 Q N 0.030 119.833 119.800 0.006 0.000 2.230 81 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 81 Q C -0.355 175.754 176.000 0.182 0.000 0.963 81 Q CA 1.066 56.926 55.803 0.096 0.000 0.866 81 Q CB 0.265 29.097 28.738 0.157 0.000 0.931 81 Q HN 0.674 nan 8.270 nan 0.000 0.452 82 H N -4.398 114.638 119.070 -0.057 0.000 2.951 82 H HA 0.231 4.787 4.556 -0.000 0.000 0.292 82 H C -3.141 172.120 175.328 -0.111 0.000 1.412 82 H CA -1.868 54.142 56.048 -0.064 0.000 1.206 82 H CB 0.156 29.890 29.762 -0.046 0.000 1.862 82 H HN -0.216 nan 8.280 nan 0.000 0.502 83 P HA 0.120 nan 4.420 nan 0.000 0.265 83 P C 0.277 177.274 177.300 -0.505 0.000 1.222 83 P CA 0.069 62.925 63.100 -0.408 0.000 0.767 83 P CB 0.854 32.382 31.700 -0.287 0.000 0.801 84 V N 1.163 120.735 119.914 -0.570 0.000 3.096 84 V HA 0.655 4.775 4.120 -0.000 0.000 0.319 84 V C -0.146 175.743 176.094 -0.341 0.000 1.103 84 V CA -1.114 60.942 62.300 -0.408 0.000 1.016 84 V CB 2.077 33.683 31.823 -0.362 0.000 1.090 84 V HN 0.375 nan 8.190 nan 0.000 0.449 85 K N 1.018 121.330 120.400 -0.146 0.000 2.675 85 K HA 0.604 4.924 4.320 -0.000 0.000 0.224 85 K C -0.097 176.500 176.600 -0.004 0.000 1.003 85 K CA -0.078 56.189 56.287 -0.034 0.000 1.034 85 K CB 0.864 33.433 32.500 0.114 0.000 1.218 85 K HN 1.238 nan 8.250 nan 0.000 0.507 86 G N 1.356 110.139 108.800 -0.028 0.000 2.476 86 G HA2 0.601 4.561 3.960 -0.000 0.000 0.286 86 G HA3 0.601 4.561 3.960 -0.000 0.000 0.286 86 G C -1.219 173.696 174.900 0.025 0.000 1.177 86 G CA -0.444 44.651 45.100 -0.008 0.000 0.870 86 G HN 0.384 nan 8.290 nan 0.000 0.528 87 V N 0.664 120.604 119.914 0.044 0.000 3.225 87 V HA 0.757 4.877 4.120 -0.000 0.000 0.293 87 V C -1.797 174.367 176.094 0.117 0.000 1.405 87 V CA -0.764 61.576 62.300 0.067 0.000 1.038 87 V CB 2.394 34.254 31.823 0.062 0.000 1.123 87 V HN 1.196 nan 8.190 nan 0.000 0.447 88 H N 2.739 121.798 119.070 -0.018 0.000 3.139 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.325 88 H C -0.024 175.286 175.328 -0.030 0.000 1.146 88 H CA 0.737 56.768 56.048 -0.029 0.000 1.351 88 H CB 2.046 31.776 29.762 -0.052 0.000 2.005 88 H HN 1.015 nan 8.280 nan 0.000 0.517 89 T N 2.915 117.230 114.554 -0.399 0.000 14.009 89 T HA -0.264 4.086 4.350 -0.000 0.000 0.419 89 T C 1.127 175.783 174.700 -0.073 0.000 1.441 89 T CA 2.203 64.187 62.100 -0.195 0.000 2.337 89 T CB -1.599 67.260 68.868 -0.016 0.000 2.767 89 T HN 0.868 nan 8.240 nan 0.000 0.345 90 G N 0.532 109.324 108.800 -0.014 0.000 3.441 90 G HA2 0.454 4.414 3.960 -0.000 0.000 0.263 90 G HA3 0.454 4.414 3.960 -0.000 0.000 0.263 90 G C 0.032 174.953 174.900 0.033 0.000 1.014 90 G CA 1.029 46.132 45.100 0.004 0.000 0.833 90 G HN 0.821 nan 8.290 nan 0.000 0.514 91 S N 1.167 116.894 115.700 0.044 0.000 2.410 91 S HA 0.512 4.982 4.470 -0.000 0.000 0.304 91 S C 0.005 174.648 174.600 0.071 0.000 1.095 91 S CA -0.749 57.484 58.200 0.056 0.000 1.089 91 S CB 0.255 63.474 63.200 0.032 0.000 0.968 91 S HN 0.308 nan 8.310 nan 0.000 0.480 92 R N 3.921 124.491 120.500 0.116 0.000 2.310 92 R HA 0.500 4.840 4.340 -0.000 0.000 0.324 92 R C -0.942 175.409 176.300 0.085 0.000 0.955 92 R CA -0.669 55.518 56.100 0.144 0.000 0.830 92 R CB 1.252 31.691 30.300 0.232 0.000 1.154 92 R HN 0.380 nan 8.270 nan 0.000 0.458 93 V N 2.977 122.900 119.914 0.015 0.000 2.850 93 V HA 0.481 4.601 4.120 -0.000 0.000 0.315 93 V C -0.603 175.489 176.094 -0.003 0.000 1.064 93 V CA -0.841 61.412 62.300 -0.078 0.000 0.979 93 V CB 1.779 33.555 31.823 -0.077 0.000 1.039 93 V HN 0.643 nan 8.190 nan 0.000 0.452 94 F N 3.511 123.325 119.950 -0.227 0.000 2.646 94 F HA 0.700 5.227 4.527 0.000 0.000 0.364 94 F C -0.387 175.336 175.800 -0.127 0.000 1.137 94 F CA -0.637 57.276 58.000 -0.144 0.000 1.085 94 F CB 1.327 40.247 39.000 -0.134 0.000 1.331 94 F HN 0.426 nan 8.300 nan 0.000 0.472 95 M N 4.368 123.660 119.600 -0.513 0.000 2.291 95 M HA 0.441 4.921 4.480 -0.000 0.000 0.324 95 M C -0.851 175.075 176.300 -0.623 0.000 1.148 95 M CA 0.292 55.336 55.300 -0.426 0.000 1.104 95 M CB 1.262 33.676 32.600 -0.311 0.000 1.483 95 M HN 0.678 nan 8.290 nan 0.000 0.467 96 Q N 3.158 122.755 119.800 -0.337 0.000 2.443 96 Q HA 0.383 4.723 4.340 -0.000 0.000 0.258 96 Q C -2.812 173.122 176.000 -0.111 0.000 0.967 96 Q CA -1.496 54.161 55.803 -0.244 0.000 0.951 96 Q CB 2.073 30.729 28.738 -0.136 0.000 1.459 96 Q HN 0.344 nan 8.270 nan 0.000 0.415 97 P HA 0.149 nan 4.420 nan 0.000 0.271 97 P C -1.018 176.276 177.300 -0.010 0.000 1.226 97 P CA 0.305 63.381 63.100 -0.041 0.000 0.765 97 P CB 1.284 32.969 31.700 -0.025 0.000 0.835 98 A N 3.490 126.308 122.820 -0.004 0.000 2.517 98 A HA 0.571 4.891 4.320 -0.000 0.000 0.280 98 A C 0.475 178.068 177.584 0.015 0.000 1.353 98 A CA -0.437 51.607 52.037 0.011 0.000 0.907 98 A CB 0.046 19.054 19.000 0.013 0.000 1.495 98 A HN 0.541 nan 8.150 nan 0.000 0.506 99 S N -1.450 114.261 115.700 0.019 0.000 2.652 99 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 99 S C 0.402 175.015 174.600 0.022 0.000 1.243 99 S CA -0.197 58.015 58.200 0.019 0.000 0.999 99 S CB 0.568 63.779 63.200 0.018 0.000 0.973 99 S HN 0.555 nan 8.310 nan 0.000 0.544 100 E N 1.326 121.539 120.200 0.021 0.000 2.381 100 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 100 E C 0.879 177.492 176.600 0.022 0.000 1.204 100 E CA 0.307 56.722 56.400 0.025 0.000 0.998 100 E CB -0.520 29.193 29.700 0.022 0.000 1.080 100 E HN 0.823 nan 8.360 nan 0.000 0.481 101 G N -1.103 107.709 108.800 0.021 0.000 2.686 101 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.158 101 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.158 101 G C 1.252 176.163 174.900 0.017 0.000 1.438 101 G CA -0.054 45.055 45.100 0.016 0.000 0.781 101 G HN 0.167 nan 8.290 nan 0.000 1.041 102 T N 1.018 115.583 114.554 0.020 0.000 2.699 102 T HA 0.289 4.639 4.350 -0.000 0.000 0.268 102 T C 1.694 176.407 174.700 0.021 0.000 1.036 102 T CA 2.105 64.217 62.100 0.019 0.000 1.147 102 T CB -0.515 68.365 68.868 0.020 0.000 0.862 102 T HN 1.674 nan 8.240 nan 0.000 0.446 103 G N 0.672 109.489 108.800 0.029 0.000 2.587 103 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 103 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 103 G C -0.682 174.239 174.900 0.035 0.000 1.327 103 G CA -0.359 44.762 45.100 0.035 0.000 0.898 103 G HN 0.596 nan 8.290 nan 0.000 0.551 104 I N 0.322 120.913 120.570 0.036 0.000 2.385 104 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 104 I C -0.013 176.113 176.117 0.015 0.000 0.988 104 I CA -1.153 60.162 61.300 0.026 0.000 1.265 104 I CB 0.650 38.669 38.000 0.033 0.000 1.388 104 I HN 0.472 nan 8.210 nan 0.000 0.480 105 I N 8.074 128.649 120.570 0.008 0.000 2.595 105 I HA 0.487 4.657 4.170 -0.000 0.000 0.276 105 I C -0.691 175.425 176.117 -0.002 0.000 1.109 105 I CA -0.122 61.181 61.300 0.006 0.000 1.084 105 I CB 1.262 39.269 38.000 0.012 0.000 1.206 105 I HN 0.646 nan 8.210 nan 0.000 0.486 106 A N 3.577 126.394 122.820 -0.005 0.000 2.594 106 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 106 A C 0.054 177.631 177.584 -0.011 0.000 1.105 106 A CA -0.232 51.796 52.037 -0.015 0.000 0.694 106 A CB 1.190 20.176 19.000 -0.024 0.000 1.291 106 A HN 0.589 nan 8.150 nan 0.000 0.410 107 G N 0.104 108.893 108.800 -0.017 0.000 2.711 107 G HA2 0.428 4.388 3.960 -0.000 0.000 0.186 107 G HA3 0.428 4.388 3.960 -0.000 0.000 0.186 107 G C 1.074 175.969 174.900 -0.008 0.000 1.635 107 G CA 0.591 45.685 45.100 -0.010 0.000 1.065 107 G HN 1.461 nan 8.290 nan 0.000 0.545 108 G N -0.118 108.679 108.800 -0.006 0.000 2.529 108 G HA2 0.196 4.156 3.960 -0.000 0.000 0.167 108 G HA3 0.196 4.156 3.960 -0.000 0.000 0.167 108 G C 1.961 176.857 174.900 -0.007 0.000 1.615 108 G CA 1.959 47.058 45.100 -0.002 0.000 0.885 108 G HN 1.111 nan 8.290 nan 0.000 0.394 109 A N -0.903 121.910 122.820 -0.011 0.000 2.093 109 A HA -0.121 4.199 4.320 -0.000 0.000 0.222 109 A C 2.440 180.007 177.584 -0.028 0.000 1.162 109 A CA 2.184 54.211 52.037 -0.018 0.000 0.655 109 A CB -0.457 18.523 19.000 -0.033 0.000 0.805 109 A HN 0.412 nan 8.150 nan 0.000 0.461 110 M N -0.218 119.361 119.600 -0.034 0.000 2.103 110 M HA -0.269 4.211 4.480 -0.000 0.000 0.255 110 M C 2.345 178.625 176.300 -0.034 0.000 1.074 110 M CA 2.565 57.840 55.300 -0.042 0.000 1.090 110 M CB -0.879 31.695 32.600 -0.042 0.000 1.325 110 M HN 0.784 nan 8.290 nan 0.000 0.403 111 R N -0.394 120.094 120.500 -0.020 0.000 2.100 111 R HA 0.181 4.521 4.340 -0.000 0.000 0.220 111 R C 2.232 178.529 176.300 -0.005 0.000 1.091 111 R CA 1.108 57.201 56.100 -0.012 0.000 0.986 111 R CB -0.942 29.357 30.300 -0.002 0.000 0.888 111 R HN 0.191 nan 8.270 nan 0.000 0.444 112 A N 2.251 125.071 122.820 -0.000 0.000 1.915 112 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 112 A C 2.486 180.076 177.584 0.009 0.000 1.198 112 A CA 2.693 54.736 52.037 0.010 0.000 0.647 112 A CB -1.048 17.961 19.000 0.015 0.000 0.825 112 A HN 0.381 nan 8.150 nan 0.000 0.456 113 V N -2.114 117.799 119.914 -0.001 0.000 2.453 113 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 113 V C 2.237 178.321 176.094 -0.016 0.000 1.048 113 V CA 1.885 64.184 62.300 -0.002 0.000 1.049 113 V CB -0.838 30.976 31.823 -0.014 0.000 0.672 113 V HN 0.470 nan 8.190 nan 0.000 0.457 114 L N 0.368 121.575 121.223 -0.027 0.000 2.093 114 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 114 L C 2.880 179.727 176.870 -0.039 0.000 1.085 114 L CA 2.192 57.005 54.840 -0.045 0.000 0.755 114 L CB -0.739 41.292 42.059 -0.045 0.000 0.904 114 L HN 0.503 nan 8.230 nan 0.000 0.435 115 E N 0.714 120.911 120.200 -0.004 0.000 2.058 115 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 115 E C 2.118 178.735 176.600 0.028 0.000 0.997 115 E CA 2.270 58.687 56.400 0.029 0.000 0.801 115 E CB 0.080 29.801 29.700 0.036 0.000 0.746 115 E HN 0.412 nan 8.360 nan 0.000 0.450 116 V N -1.714 118.208 119.914 0.014 0.000 2.788 116 V HA 0.151 4.271 4.120 -0.000 0.000 0.251 116 V C 2.307 178.398 176.094 -0.006 0.000 1.068 116 V CA 1.214 63.523 62.300 0.015 0.000 1.090 116 V CB -0.482 31.352 31.823 0.020 0.000 0.710 116 V HN 0.301 nan 8.190 nan 0.000 0.467 117 A N 0.657 123.461 122.820 -0.028 0.000 2.070 117 A HA 0.285 4.605 4.320 -0.000 0.000 0.220 117 A C 2.269 179.801 177.584 -0.086 0.000 1.159 117 A CA 1.899 53.908 52.037 -0.048 0.000 0.656 117 A CB -0.944 18.023 19.000 -0.056 0.000 0.800 117 A HN 1.743 nan 8.150 nan 0.000 0.453 118 G N -2.589 106.131 108.800 -0.134 0.000 2.201 118 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 118 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 118 G C 0.182 174.681 174.900 -0.667 0.000 0.994 118 G CA -0.077 44.868 45.100 -0.258 0.000 0.644 118 G HN 1.023 nan 8.290 nan 0.000 0.508 119 V N 1.395 121.050 119.914 -0.432 0.000 2.655 119 V HA 0.475 4.596 4.120 -0.000 0.000 0.300 119 V C 1.244 177.067 176.094 -0.453 0.000 1.044 119 V CA 0.380 62.445 62.300 -0.390 0.000 1.095 119 V CB 1.050 32.768 31.823 -0.175 0.000 0.952 119 V HN 0.363 nan 8.190 nan 0.000 0.485 120 H N 1.730 120.793 119.070 -0.011 0.000 3.583 120 H HA 0.276 4.832 4.556 -0.000 0.000 0.251 120 H C -0.117 175.206 175.328 -0.009 0.000 1.060 120 H CA -0.131 55.912 56.048 -0.008 0.000 1.159 120 H CB 0.771 30.529 29.762 -0.006 0.000 1.496 120 H HN 0.577 nan 8.280 nan 0.000 0.540 121 N N 1.754 120.499 118.700 0.075 0.000 2.716 121 N HA 0.307 5.047 4.740 -0.000 0.000 0.253 121 N C -0.824 174.690 175.510 0.006 0.000 1.170 121 N CA 0.021 53.097 53.050 0.043 0.000 0.807 121 N CB 2.736 41.252 38.487 0.047 0.000 1.183 121 N HN -0.013 nan 8.380 nan 0.000 0.524 122 V N -1.006 118.906 119.914 -0.003 0.000 2.932 122 V HA 0.648 4.768 4.120 -0.000 0.000 0.307 122 V C -0.792 175.295 176.094 -0.011 0.000 1.147 122 V CA -1.200 61.086 62.300 -0.022 0.000 0.951 122 V CB 1.864 33.656 31.823 -0.051 0.000 1.031 122 V HN 0.178 nan 8.190 nan 0.000 0.426 123 L N 1.555 122.775 121.223 -0.005 0.000 2.599 123 L HA 0.979 5.319 4.340 -0.000 0.000 0.241 123 L C 0.336 177.224 176.870 0.031 0.000 1.207 123 L CA -0.834 54.016 54.840 0.018 0.000 0.987 123 L CB 0.279 42.361 42.059 0.038 0.000 1.318 123 L HN 0.925 nan 8.230 nan 0.000 0.458 124 A N 1.636 124.455 122.820 -0.001 0.000 2.310 124 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 124 A C 0.020 177.601 177.584 -0.005 0.000 1.147 124 A CA -0.509 51.526 52.037 -0.004 0.000 0.818 124 A CB 1.138 20.098 19.000 -0.066 0.000 1.096 124 A HN 0.479 nan 8.150 nan 0.000 0.495 125 K N 1.835 122.231 120.400 -0.006 0.000 2.616 125 K HA 0.630 4.950 4.320 -0.000 0.000 0.241 125 K C -0.678 175.692 176.600 -0.384 0.000 0.961 125 K CA 0.079 56.292 56.287 -0.122 0.000 0.942 125 K CB 0.956 33.411 32.500 -0.075 0.000 1.153 125 K HN 0.863 nan 8.250 nan 0.000 0.452 126 A N 4.328 126.960 122.820 -0.313 0.000 2.304 126 A HA 0.744 5.064 4.320 -0.000 0.000 0.301 126 A C -0.998 176.400 177.584 -0.310 0.000 1.132 126 A CA -0.452 51.354 52.037 -0.385 0.000 0.819 126 A CB 0.067 18.972 19.000 -0.158 0.000 1.094 126 A HN 0.792 nan 8.150 nan 0.000 0.492 127 Y N -1.304 119.009 120.300 0.023 0.000 2.896 127 Y HA 0.760 5.310 4.550 0.000 0.000 0.317 127 Y C 1.049 176.953 175.900 0.006 0.000 1.444 127 Y CA -0.890 57.215 58.100 0.009 0.000 1.084 127 Y CB 0.307 38.767 38.460 0.000 0.000 1.382 127 Y HN 1.604 nan 8.280 nan 0.000 0.471 128 G N 0.789 109.731 108.800 0.237 0.000 3.594 128 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.285 128 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.285 128 G C -0.167 174.778 174.900 0.076 0.000 1.551 128 G CA 0.131 45.298 45.100 0.112 0.000 1.061 128 G HN 1.064 nan 8.290 nan 0.000 0.624 129 S N 0.929 116.668 115.700 0.065 0.000 2.541 129 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 129 S C 1.231 175.852 174.600 0.035 0.000 1.196 129 S CA 0.952 59.175 58.200 0.039 0.000 1.062 129 S CB 1.422 64.638 63.200 0.026 0.000 1.009 129 S HN 1.610 nan 8.310 nan 0.000 0.502 130 T N 1.023 115.592 114.554 0.024 0.000 3.085 130 T HA 0.238 4.588 4.350 -0.000 0.000 0.264 130 T C 0.344 175.046 174.700 0.004 0.000 1.019 130 T CA -0.440 61.670 62.100 0.016 0.000 0.910 130 T CB -0.655 68.226 68.868 0.021 0.000 1.059 130 T HN 0.562 nan 8.240 nan 0.000 0.542 131 N N 3.840 122.541 118.700 0.001 0.000 2.411 131 N HA 0.108 4.848 4.740 -0.000 0.000 0.265 131 N C -0.868 174.626 175.510 -0.027 0.000 1.266 131 N CA -1.370 51.675 53.050 -0.008 0.000 0.889 131 N CB 1.020 39.500 38.487 -0.011 0.000 1.069 131 N HN 0.027 nan 8.380 nan 0.000 0.476 132 P HA -0.216 nan 4.420 nan 0.000 0.214 132 P C 1.336 178.581 177.300 -0.091 0.000 1.163 132 P CA 1.508 64.585 63.100 -0.038 0.000 0.883 132 P CB 0.063 31.762 31.700 -0.001 0.000 0.788 133 I N -0.390 120.120 120.570 -0.102 0.000 2.290 133 I HA -0.281 3.889 4.170 -0.000 0.000 0.253 133 I C 2.146 178.104 176.117 -0.265 0.000 1.112 133 I CA 1.562 62.735 61.300 -0.211 0.000 1.377 133 I CB -0.656 37.189 38.000 -0.258 0.000 1.060 133 I HN 0.039 nan 8.210 nan 0.000 0.428 134 N N -0.341 118.260 118.700 -0.165 0.000 2.499 134 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 134 N C 1.925 177.353 175.510 -0.137 0.000 1.034 134 N CA 0.668 53.640 53.050 -0.131 0.000 0.882 134 N CB -0.197 38.291 38.487 0.003 0.000 1.125 134 N HN 0.075 nan 8.380 nan 0.000 0.436 135 V N 1.665 121.520 119.914 -0.099 0.000 2.231 135 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 135 V C 2.471 178.484 176.094 -0.135 0.000 1.058 135 V CA 1.811 64.059 62.300 -0.086 0.000 1.022 135 V CB -0.804 30.982 31.823 -0.062 0.000 0.640 135 V HN 0.124 nan 8.190 nan 0.000 0.445 136 V N 0.199 120.006 119.914 -0.178 0.000 2.250 136 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 136 V C 2.634 178.547 176.094 -0.301 0.000 1.060 136 V CA 2.995 65.164 62.300 -0.218 0.000 1.030 136 V CB -0.549 31.123 31.823 -0.250 0.000 0.643 136 V HN 0.599 nan 8.190 nan 0.000 0.445 137 R N -0.293 119.930 120.500 -0.460 0.000 2.073 137 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 137 R C 2.334 178.470 176.300 -0.275 0.000 1.134 137 R CA 1.887 57.685 56.100 -0.503 0.000 0.952 137 R CB -0.722 29.145 30.300 -0.721 0.000 0.850 137 R HN 0.615 nan 8.270 nan 0.000 0.433 138 A N 0.013 122.722 122.820 -0.186 0.000 1.908 138 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 138 A C 2.179 179.719 177.584 -0.074 0.000 1.181 138 A CA 2.114 54.114 52.037 -0.061 0.000 0.627 138 A CB -0.968 18.029 19.000 -0.005 0.000 0.818 138 A HN 0.503 nan 8.150 nan 0.000 0.445 139 T N 0.481 114.976 114.554 -0.100 0.000 2.652 139 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 139 T C 1.807 176.457 174.700 -0.084 0.000 1.039 139 T CA 1.559 63.604 62.100 -0.091 0.000 1.153 139 T CB -0.472 68.341 68.868 -0.092 0.000 0.863 139 T HN 0.431 nan 8.240 nan 0.000 0.428 140 I N 1.547 122.064 120.570 -0.089 0.000 2.052 140 I HA -0.258 3.912 4.170 -0.000 0.000 0.235 140 I C 2.700 178.790 176.117 -0.046 0.000 1.046 140 I CA 1.829 63.095 61.300 -0.056 0.000 1.308 140 I CB -0.545 37.431 38.000 -0.040 0.000 1.031 140 I HN 0.332 nan 8.210 nan 0.000 0.395 141 D N 1.020 121.393 120.400 -0.045 0.000 2.220 141 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 141 D C 1.970 178.252 176.300 -0.031 0.000 1.001 141 D CA 1.884 55.870 54.000 -0.023 0.000 0.875 141 D CB -0.149 40.647 40.800 -0.006 0.000 0.921 141 D HN 0.451 nan 8.370 nan 0.000 0.454 142 G N 1.277 110.046 108.800 -0.051 0.000 2.552 142 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.216 142 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.216 142 G C 2.043 176.888 174.900 -0.091 0.000 1.240 142 G CA 1.087 46.141 45.100 -0.076 0.000 0.796 142 G HN 0.366 nan 8.290 nan 0.000 0.568 143 L N 0.581 121.750 121.223 -0.089 0.000 2.051 143 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 143 L C 2.770 179.606 176.870 -0.058 0.000 1.076 143 L CA 1.825 56.613 54.840 -0.086 0.000 0.758 143 L CB -0.523 41.494 42.059 -0.070 0.000 0.890 143 L HN 0.406 nan 8.230 nan 0.000 0.433 144 E N 0.444 120.622 120.200 -0.037 0.000 2.265 144 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 144 E C 1.752 178.347 176.600 -0.008 0.000 0.996 144 E CA 1.177 57.568 56.400 -0.016 0.000 0.832 144 E CB 0.075 29.772 29.700 -0.005 0.000 0.756 144 E HN 0.456 nan 8.360 nan 0.000 0.491 145 N N 0.460 119.149 118.700 -0.018 0.000 2.207 145 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 145 N C 0.712 176.242 175.510 0.035 0.000 1.020 145 N CA 0.884 53.935 53.050 0.003 0.000 0.858 145 N CB -0.200 38.282 38.487 -0.009 0.000 0.991 145 N HN 0.266 nan 8.380 nan 0.000 0.427 146 M N 0.987 120.586 119.600 -0.003 0.000 2.248 146 M HA 0.063 4.543 4.480 -0.000 0.000 0.343 146 M C -1.164 175.226 176.300 0.149 0.000 1.243 146 M CA 0.132 55.495 55.300 0.105 0.000 1.025 146 M CB 0.106 32.644 32.600 -0.102 0.000 1.759 146 M HN 0.028 nan 8.290 nan 0.000 0.452 147 N N 2.046 120.878 118.700 0.220 0.000 2.370 147 N HA 0.538 5.278 4.740 -0.000 0.000 0.303 147 N C -0.988 174.554 175.510 0.052 0.000 1.103 147 N CA -0.893 52.205 53.050 0.080 0.000 0.848 147 N CB 1.538 40.043 38.487 0.030 0.000 1.235 147 N HN 0.802 nan 8.380 nan 0.000 0.496 148 S N 0.290 116.006 115.700 0.027 0.000 2.603 148 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 148 S C -1.496 173.100 174.600 -0.008 0.000 1.317 148 S CA -0.913 57.296 58.200 0.014 0.000 1.012 148 S CB 1.172 64.378 63.200 0.010 0.000 0.926 148 S HN 0.520 nan 8.310 nan 0.000 0.539 149 P HA -0.210 nan 4.420 nan 0.000 0.215 149 P C 1.436 178.726 177.300 -0.016 0.000 1.157 149 P CA 1.496 64.584 63.100 -0.021 0.000 0.868 149 P CB -0.141 31.550 31.700 -0.015 0.000 0.788 150 E N -0.781 119.413 120.200 -0.009 0.000 2.209 150 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 150 E C 1.956 178.552 176.600 -0.008 0.000 0.993 150 E CA 1.099 57.495 56.400 -0.007 0.000 0.819 150 E CB -0.923 28.775 29.700 -0.003 0.000 0.745 150 E HN 0.154 nan 8.360 nan 0.000 0.477 151 M N 1.173 120.768 119.600 -0.008 0.000 2.123 151 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 151 M C 2.457 178.749 176.300 -0.013 0.000 1.069 151 M CA 0.729 56.025 55.300 -0.007 0.000 1.133 151 M CB -0.569 32.029 32.600 -0.003 0.000 1.356 151 M HN 0.006 nan 8.290 nan 0.000 0.415 152 V N 0.433 120.333 119.914 -0.023 0.000 2.392 152 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 152 V C 2.452 178.532 176.094 -0.023 0.000 1.059 152 V CA 1.736 64.017 62.300 -0.032 0.000 1.051 152 V CB -1.478 30.314 31.823 -0.052 0.000 0.658 152 V HN 0.524 nan 8.190 nan 0.000 0.455 153 A N -0.663 122.146 122.820 -0.019 0.000 2.167 153 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 153 A C 2.260 179.838 177.584 -0.010 0.000 1.151 153 A CA 1.323 53.352 52.037 -0.014 0.000 0.735 153 A CB -0.317 18.675 19.000 -0.012 0.000 0.802 153 A HN 0.522 nan 8.150 nan 0.000 0.467 154 A N 0.313 123.127 122.820 -0.010 0.000 1.878 154 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 154 A C 2.023 179.603 177.584 -0.006 0.000 1.192 154 A CA 1.341 53.374 52.037 -0.006 0.000 0.619 154 A CB -0.283 18.714 19.000 -0.005 0.000 0.837 154 A HN 0.441 nan 8.150 nan 0.000 0.446 155 K N 0.223 120.618 120.400 -0.008 0.000 2.009 155 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 155 K C 0.740 177.335 176.600 -0.007 0.000 1.049 155 K CA 1.384 57.667 56.287 -0.007 0.000 0.929 155 K CB -0.169 32.325 32.500 -0.009 0.000 0.714 155 K HN 0.559 nan 8.250 nan 0.000 0.440 156 R N -0.753 119.742 120.500 -0.009 0.000 2.691 156 R HA 0.497 4.837 4.340 -0.000 0.000 0.259 156 R C 0.772 177.068 176.300 -0.007 0.000 1.048 156 R CA -0.311 55.784 56.100 -0.008 0.000 1.086 156 R CB 0.988 31.282 30.300 -0.010 0.000 1.166 156 R HN 0.251 nan 8.270 nan 0.000 0.526 157 G N 0.044 108.840 108.800 -0.006 0.000 3.675 157 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.275 157 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.275 157 G C -0.687 174.211 174.900 -0.004 0.000 1.648 157 G CA 0.372 45.468 45.100 -0.005 0.000 1.093 157 G HN 0.668 nan 8.290 nan 0.000 0.617 158 K N 0.000 120.398 120.400 -0.004 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 158 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543