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 1hr0_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.537 176.600 -0.105 0.000 1.382 2 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 2 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 3 Q N -0.878 118.744 119.800 -0.297 0.000 2.522 3 Q HA 0.518 4.858 4.340 -0.000 0.000 0.285 3 Q C -1.848 173.865 176.000 -0.478 0.000 0.982 3 Q CA -0.601 55.089 55.803 -0.190 0.000 0.805 3 Q CB 1.973 30.631 28.738 -0.133 0.000 1.457 3 Q HN 0.103 nan 8.270 nan 0.000 0.394 4 Y N -0.131 120.336 120.300 0.279 0.000 2.553 4 Y HA 0.520 5.070 4.550 -0.000 0.000 0.347 4 Y C -1.049 175.124 175.900 0.456 0.000 1.019 4 Y CA -0.598 57.700 58.100 0.331 0.000 1.032 4 Y CB 1.825 40.489 38.460 0.340 0.000 1.284 4 Y HN 0.671 nan 8.280 nan 0.000 0.466 5 Y N -0.158 120.369 120.300 0.379 0.000 2.914 5 Y HA 0.885 5.435 4.550 -0.000 0.000 0.315 5 Y C -0.142 175.853 175.900 0.158 0.000 1.345 5 Y CA -0.929 57.352 58.100 0.302 0.000 1.121 5 Y CB 2.548 41.201 38.460 0.321 0.000 1.363 5 Y HN 0.739 nan 8.280 nan 0.000 0.566 6 G N 0.776 108.927 108.800 -1.082 0.000 2.282 6 G HA2 0.222 4.182 3.960 -0.000 0.000 0.274 6 G HA3 0.222 4.182 3.960 -0.000 0.000 0.274 6 G C -0.887 173.343 174.900 -1.116 0.000 1.718 6 G CA -0.192 44.437 45.100 -0.784 0.000 0.927 6 G HN 0.643 nan 8.290 nan 0.000 0.733 7 T N 0.445 114.569 114.554 -0.717 0.000 3.160 7 T HA 0.574 4.924 4.350 -0.000 0.000 0.210 7 T C 1.309 175.877 174.700 -0.220 0.000 0.940 7 T CA 1.523 63.378 62.100 -0.409 0.000 1.985 7 T CB -0.501 68.271 68.868 -0.159 0.000 1.524 7 T HN 2.457 nan 8.240 nan 0.000 0.428 8 G N 1.363 110.089 108.800 -0.123 0.000 3.199 8 G HA2 0.045 4.005 3.960 -0.000 0.000 0.680 8 G HA3 0.045 4.005 3.960 -0.000 0.000 0.680 8 G C -0.895 173.986 174.900 -0.031 0.000 1.197 8 G CA -0.924 44.135 45.100 -0.069 0.000 1.143 8 G HN 0.452 nan 8.290 nan 0.000 0.492 9 R N 0.369 120.859 120.500 -0.017 0.000 2.740 9 R HA 0.877 5.217 4.340 -0.000 0.000 0.282 9 R C -0.113 176.188 176.300 0.002 0.000 0.969 9 R CA -1.096 55.002 56.100 -0.002 0.000 0.918 9 R CB 2.183 32.483 30.300 0.000 0.000 1.175 9 R HN 0.601 nan 8.270 nan 0.000 0.464 10 R N 1.028 121.532 120.500 0.007 0.000 2.561 10 R HA 0.101 4.441 4.340 -0.000 0.000 0.266 10 R C -1.377 174.926 176.300 0.005 0.000 1.091 10 R CA -0.797 55.306 56.100 0.004 0.000 0.927 10 R CB 0.844 31.146 30.300 0.004 0.000 1.240 10 R HN 0.573 nan 8.270 nan 0.000 0.449 11 K N 3.314 123.714 120.400 -0.000 0.000 3.491 11 K HA -0.312 4.008 4.320 -0.000 0.000 0.271 11 K C -0.924 175.680 176.600 0.006 0.000 0.852 11 K CA 1.831 58.118 56.287 -0.000 0.000 0.651 11 K CB -0.895 31.601 32.500 -0.006 0.000 1.568 11 K HN 0.864 nan 8.250 nan 0.000 0.452 12 E N -2.312 117.894 120.200 0.010 0.000 2.266 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.209 12 E C -1.312 175.301 176.600 0.022 0.000 1.286 12 E CA 0.532 56.941 56.400 0.015 0.000 0.677 12 E CB -1.283 28.426 29.700 0.014 0.000 1.173 12 E HN 0.652 nan 8.360 nan 0.000 0.384 13 A N 0.829 123.664 122.820 0.024 0.000 2.547 13 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 13 A C -0.920 176.682 177.584 0.029 0.000 1.062 13 A CA -0.284 51.773 52.037 0.035 0.000 0.748 13 A CB 1.760 20.787 19.000 0.046 0.000 1.288 13 A HN 0.218 nan 8.150 nan 0.000 0.396 14 V N 1.056 120.987 119.914 0.029 0.000 2.483 14 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 14 V C 0.466 176.567 176.094 0.012 0.000 1.035 14 V CA 0.032 62.343 62.300 0.017 0.000 0.896 14 V CB 1.630 33.465 31.823 0.020 0.000 0.986 14 V HN 1.657 nan 8.190 nan 0.000 0.447 15 A N 4.920 127.735 122.820 -0.009 0.000 2.374 15 A HA 0.763 5.083 4.320 -0.000 0.000 0.305 15 A C -0.401 177.137 177.584 -0.077 0.000 1.053 15 A CA -0.810 51.209 52.037 -0.031 0.000 0.726 15 A CB 1.199 20.196 19.000 -0.004 0.000 1.229 15 A HN 0.782 nan 8.150 nan 0.000 0.431 16 R N 1.742 122.172 120.500 -0.117 0.000 2.229 16 R HA 0.482 4.822 4.340 -0.000 0.000 0.332 16 R C -1.223 174.914 176.300 -0.272 0.000 0.989 16 R CA -0.434 55.572 56.100 -0.157 0.000 0.842 16 R CB 1.574 31.706 30.300 -0.281 0.000 1.119 16 R HN 0.423 nan 8.270 nan 0.000 0.456 17 V N 5.527 125.309 119.914 -0.220 0.000 2.328 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 17 V C -0.415 175.725 176.094 0.075 0.000 1.021 17 V CA -0.424 61.797 62.300 -0.131 0.000 0.838 17 V CB 0.792 32.540 31.823 -0.126 0.000 0.999 17 V HN 0.639 nan 8.190 nan 0.000 0.447 18 F N 5.454 125.556 119.950 0.254 0.000 2.308 18 F HA 0.496 5.023 4.527 -0.000 0.000 0.370 18 F C 0.235 176.188 175.800 0.256 0.000 1.100 18 F CA -0.624 57.562 58.000 0.309 0.000 1.108 18 F CB 1.112 40.307 39.000 0.326 0.000 1.293 18 F HN 0.234 nan 8.300 nan 0.000 0.478 19 L N 4.720 126.225 121.223 0.470 0.000 2.350 19 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 19 L C -0.195 177.022 176.870 0.579 0.000 1.099 19 L CA -0.492 54.609 54.840 0.435 0.000 0.808 19 L CB 1.457 43.662 42.059 0.243 0.000 1.149 19 L HN 0.623 nan 8.230 nan 0.000 0.442 20 R N 2.429 123.239 120.500 0.516 0.000 2.707 20 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 20 R C -2.728 173.606 176.300 0.057 0.000 1.011 20 R CA -1.818 54.459 56.100 0.296 0.000 0.893 20 R CB 1.988 32.393 30.300 0.176 0.000 1.233 20 R HN 0.289 nan 8.270 nan 0.000 0.464 21 P HA 0.381 nan 4.420 nan 0.000 0.274 21 P C -0.311 176.901 177.300 -0.147 0.000 1.231 21 P CA -0.065 62.809 63.100 -0.376 0.000 0.790 21 P CB 1.224 32.757 31.700 -0.277 0.000 0.951 22 G N 0.811 109.531 108.800 -0.134 0.000 2.441 22 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.222 22 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.222 22 G C 0.494 175.383 174.900 -0.018 0.000 1.254 22 G CA -0.039 45.034 45.100 -0.046 0.000 0.959 22 G HN 0.493 nan 8.290 nan 0.000 0.474 23 N N -0.296 118.408 118.700 0.008 0.000 2.004 23 N HA 0.215 4.955 4.740 -0.000 0.000 0.196 23 N C 1.476 177.004 175.510 0.031 0.000 1.064 23 N CA 2.444 55.505 53.050 0.018 0.000 0.855 23 N CB -0.035 38.466 38.487 0.025 0.000 1.056 23 N HN 1.801 nan 8.380 nan 0.000 0.423 24 G N 0.497 109.323 108.800 0.044 0.000 3.136 24 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.221 24 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.221 24 G C -0.774 174.150 174.900 0.040 0.000 0.961 24 G CA -0.223 44.907 45.100 0.050 0.000 0.983 24 G HN 0.619 nan 8.290 nan 0.000 0.648 25 K N 0.047 120.475 120.400 0.047 0.000 2.118 25 K HA 0.810 5.130 4.320 -0.000 0.000 0.264 25 K C -0.588 176.033 176.600 0.035 0.000 1.000 25 K CA -0.730 55.586 56.287 0.050 0.000 0.929 25 K CB 2.456 34.990 32.500 0.058 0.000 1.021 25 K HN 0.061 nan 8.250 nan 0.000 0.463 26 V N 1.258 121.191 119.914 0.031 0.000 2.735 26 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 26 V C -0.742 175.377 176.094 0.041 0.000 1.061 26 V CA -0.850 61.440 62.300 -0.017 0.000 0.913 26 V CB 2.156 33.846 31.823 -0.221 0.000 1.005 26 V HN 0.961 nan 8.190 nan 0.000 0.428 27 T N 3.077 117.640 114.554 0.014 0.000 2.824 27 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 27 T C -0.783 173.829 174.700 -0.147 0.000 0.993 27 T CA -0.381 61.718 62.100 -0.001 0.000 0.967 27 T CB 1.616 70.552 68.868 0.114 0.000 0.960 27 T HN 0.396 nan 8.240 nan 0.000 0.441 28 V N 4.578 124.374 119.914 -0.195 0.000 2.380 28 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 28 V C 0.062 175.859 176.094 -0.495 0.000 1.015 28 V CA -0.991 61.080 62.300 -0.382 0.000 0.834 28 V CB 0.984 32.540 31.823 -0.445 0.000 1.009 28 V HN 0.995 nan 8.190 nan 0.000 0.428 29 N N 4.092 122.534 118.700 -0.430 0.000 2.714 29 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 29 N C 1.029 176.439 175.510 -0.167 0.000 1.117 29 N CA 2.151 55.009 53.050 -0.319 0.000 0.719 29 N CB -1.028 37.176 38.487 -0.471 0.000 1.081 29 N HN 1.412 nan 8.380 nan 0.000 0.557 30 G N -1.219 107.518 108.800 -0.106 0.000 4.686 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.235 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.235 30 G C -0.223 174.666 174.900 -0.018 0.000 1.589 30 G CA 0.096 45.191 45.100 -0.008 0.000 1.172 30 G HN 0.498 nan 8.290 nan 0.000 0.660 31 Q N 1.837 121.620 119.800 -0.028 0.000 2.380 31 Q HA 0.126 4.466 4.340 -0.000 0.000 0.338 31 Q C 0.068 176.066 176.000 -0.003 0.000 1.193 31 Q CA 0.858 56.663 55.803 0.003 0.000 1.023 31 Q CB 0.335 29.100 28.738 0.045 0.000 1.252 31 Q HN 0.592 nan 8.270 nan 0.000 0.422 32 D N 0.344 120.762 120.400 0.030 0.000 2.372 32 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 32 D C 0.617 176.962 176.300 0.075 0.000 1.121 32 D CA -0.102 53.934 54.000 0.060 0.000 0.898 32 D CB 0.575 41.417 40.800 0.070 0.000 1.202 32 D HN 0.418 nan 8.370 nan 0.000 0.428 33 F N 3.502 123.407 119.950 -0.076 0.000 2.039 33 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 33 F C 1.332 177.094 175.800 -0.064 0.000 1.119 33 F CA 1.601 59.532 58.000 -0.115 0.000 1.211 33 F CB -0.527 38.464 39.000 -0.016 0.000 0.956 33 F HN 0.407 nan 8.300 nan 0.000 0.496 34 N N 1.095 119.797 118.700 0.004 0.000 3.115 34 N HA 0.012 4.752 4.740 -0.000 0.000 0.305 34 N C 0.632 176.126 175.510 -0.027 0.000 1.305 34 N CA 0.597 53.602 53.050 -0.075 0.000 1.154 34 N CB 0.474 38.969 38.487 0.014 0.000 1.454 34 N HN 0.516 nan 8.380 nan 0.000 0.551 35 E N -0.884 119.291 120.200 -0.043 0.000 2.662 35 E HA 0.001 4.351 4.350 -0.000 0.000 0.205 35 E C 0.806 177.413 176.600 0.011 0.000 1.003 35 E CA -0.108 56.292 56.400 -0.000 0.000 1.685 35 E CB -0.405 29.309 29.700 0.023 0.000 2.386 35 E HN 0.192 nan 8.360 nan 0.000 1.092 36 Y N 0.185 120.351 120.300 -0.224 0.000 2.243 36 Y HA 0.270 4.820 4.550 -0.000 0.000 0.293 36 Y C 0.537 176.374 175.900 -0.104 0.000 1.124 36 Y CA 1.074 59.014 58.100 -0.266 0.000 1.159 36 Y CB 0.223 38.348 38.460 -0.558 0.000 1.008 36 Y HN -0.014 nan 8.280 nan 0.000 0.527 37 F N 1.554 121.436 119.950 -0.113 0.000 2.894 37 F HA 0.198 4.725 4.527 -0.000 0.000 0.310 37 F C 0.619 176.303 175.800 -0.192 0.000 1.204 37 F CA -0.758 57.102 58.000 -0.234 0.000 1.290 37 F CB -0.057 38.726 39.000 -0.362 0.000 1.317 37 F HN -0.121 nan 8.300 nan 0.000 0.545 38 Q N 1.625 121.438 119.800 0.021 0.000 2.286 38 Q HA 0.157 4.497 4.340 -0.000 0.000 0.265 38 Q C 0.701 176.690 176.000 -0.018 0.000 1.080 38 Q CA 0.233 56.031 55.803 -0.008 0.000 0.906 38 Q CB 1.100 29.830 28.738 -0.013 0.000 1.227 38 Q HN 0.803 nan 8.270 nan 0.000 0.409 39 G N 4.534 113.320 108.800 -0.023 0.000 2.353 39 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.294 39 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.294 39 G C -0.275 174.595 174.900 -0.049 0.000 1.077 39 G CA 0.096 45.177 45.100 -0.032 0.000 1.098 39 G HN 0.564 nan 8.290 nan 0.000 0.511 40 L N 0.804 121.988 121.223 -0.065 0.000 2.489 40 L HA 0.172 4.512 4.340 -0.000 0.000 0.257 40 L C 1.847 178.651 176.870 -0.110 0.000 1.215 40 L CA -1.161 53.616 54.840 -0.105 0.000 0.915 40 L CB 1.172 43.132 42.059 -0.165 0.000 1.146 40 L HN 0.083 nan 8.230 nan 0.000 0.494 41 V N 0.466 120.333 119.914 -0.077 0.000 2.242 41 V HA -0.405 3.715 4.120 -0.000 0.000 0.257 41 V C 2.581 178.632 176.094 -0.072 0.000 1.073 41 V CA 2.005 64.268 62.300 -0.061 0.000 1.058 41 V CB -0.729 31.066 31.823 -0.048 0.000 0.664 41 V HN 0.795 nan 8.190 nan 0.000 0.451 42 R N -0.016 120.426 120.500 -0.097 0.000 2.140 42 R HA -0.288 4.052 4.340 -0.000 0.000 0.250 42 R C 2.462 178.694 176.300 -0.113 0.000 1.150 42 R CA 1.892 57.929 56.100 -0.105 0.000 0.966 42 R CB -1.201 29.016 30.300 -0.138 0.000 0.869 42 R HN 0.641 nan 8.270 nan 0.000 0.445 43 A N 0.748 123.453 122.820 -0.191 0.000 1.894 43 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 43 A C 2.136 179.752 177.584 0.053 0.000 1.237 43 A CA 2.372 54.289 52.037 -0.200 0.000 0.660 43 A CB -0.991 17.852 19.000 -0.263 0.000 0.835 43 A HN 0.196 nan 8.150 nan 0.000 0.461 44 V N -0.350 119.601 119.914 0.062 0.000 3.413 44 V HA -0.140 3.980 4.120 -0.000 0.000 0.276 44 V C 2.262 178.448 176.094 0.153 0.000 1.237 44 V CA 1.420 63.810 62.300 0.151 0.000 1.215 44 V CB -2.068 29.806 31.823 0.085 0.000 0.907 44 V HN 0.701 nan 8.190 nan 0.000 0.572 45 A N 0.405 123.309 122.820 0.139 0.000 1.881 45 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 45 A C 2.435 180.118 177.584 0.165 0.000 1.239 45 A CA 1.004 53.113 52.037 0.121 0.000 0.629 45 A CB -0.768 18.267 19.000 0.059 0.000 0.906 45 A HN 0.572 nan 8.150 nan 0.000 0.460 46 A N 0.114 123.063 122.820 0.214 0.000 2.023 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.223 46 A C 1.890 179.525 177.584 0.084 0.000 1.180 46 A CA 1.873 54.028 52.037 0.197 0.000 0.659 46 A CB -0.782 18.431 19.000 0.356 0.000 0.817 46 A HN 0.506 nan 8.150 nan 0.000 0.466 47 L N -1.409 119.866 121.223 0.088 0.000 2.592 47 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 47 L C 2.079 178.934 176.870 -0.025 0.000 1.127 47 L CA 0.517 55.336 54.840 -0.033 0.000 0.884 47 L CB -0.207 41.835 42.059 -0.027 0.000 1.065 47 L HN 0.305 nan 8.230 nan 0.000 0.457 48 E N 1.575 121.804 120.200 0.049 0.000 2.153 48 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 48 E C -0.629 175.884 176.600 -0.145 0.000 0.988 48 E CA 1.124 57.558 56.400 0.057 0.000 0.811 48 E CB -0.740 29.098 29.700 0.231 0.000 0.746 48 E HN 0.295 nan 8.360 nan 0.000 0.466 49 P HA -0.127 nan 4.420 nan 0.000 0.225 49 P C 1.090 178.077 177.300 -0.522 0.000 1.148 49 P CA 0.945 63.598 63.100 -0.746 0.000 0.779 49 P CB 0.129 31.541 31.700 -0.480 0.000 0.780 50 L N -0.254 120.767 121.223 -0.337 0.000 2.062 50 L HA 0.032 4.372 4.340 -0.000 0.000 0.202 50 L C 2.830 179.547 176.870 -0.254 0.000 1.079 50 L CA 1.118 55.777 54.840 -0.301 0.000 0.755 50 L CB -0.856 41.070 42.059 -0.222 0.000 0.913 50 L HN -0.210 nan 8.230 nan 0.000 0.445 51 R N 0.440 120.837 120.500 -0.171 0.000 2.276 51 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 51 R C 2.257 178.464 176.300 -0.156 0.000 1.161 51 R CA 0.995 57.024 56.100 -0.118 0.000 1.007 51 R CB -0.638 29.629 30.300 -0.055 0.000 0.867 51 R HN 0.411 nan 8.270 nan 0.000 0.472 52 A N 0.794 123.457 122.820 -0.262 0.000 1.865 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 52 A C 1.930 179.352 177.584 -0.271 0.000 1.191 52 A CA 1.976 53.830 52.037 -0.305 0.000 0.623 52 A CB -0.206 18.452 19.000 -0.570 0.000 0.826 52 A HN 0.231 nan 8.150 nan 0.000 0.444 53 V N -4.649 115.049 119.914 -0.361 0.000 3.085 53 V HA 0.311 4.431 4.120 -0.000 0.000 0.345 53 V C -0.389 175.563 176.094 -0.237 0.000 1.397 53 V CA 0.196 62.269 62.300 -0.378 0.000 1.165 53 V CB -0.354 30.974 31.823 -0.824 0.000 1.153 53 V HN 0.453 nan 8.190 nan 0.000 0.495 54 D N 0.211 120.513 120.400 -0.164 0.000 2.846 54 D HA -0.123 4.517 4.640 -0.000 0.000 0.231 54 D C 0.733 177.005 176.300 -0.048 0.000 1.102 54 D CA 1.057 55.009 54.000 -0.080 0.000 0.744 54 D CB -1.041 39.736 40.800 -0.038 0.000 1.092 54 D HN 0.810 nan 8.370 nan 0.000 0.437 55 A N -0.562 122.208 122.820 -0.084 0.000 2.768 55 A HA 0.719 5.039 4.320 -0.000 0.000 0.239 55 A C 1.744 179.336 177.584 0.013 0.000 1.794 55 A CA 0.681 52.711 52.037 -0.012 0.000 0.853 55 A CB 0.098 19.011 19.000 -0.146 0.000 1.725 55 A HN 0.383 nan 8.150 nan 0.000 0.648 56 L N -2.851 118.393 121.223 0.036 0.000 3.982 56 L HA -0.263 4.077 4.340 -0.000 0.000 0.053 56 L C 1.471 178.375 176.870 0.055 0.000 4.145 56 L CA 1.312 56.172 54.840 0.034 0.000 0.834 56 L CB -1.433 40.628 42.059 0.003 0.000 3.418 56 L HN 1.005 nan 8.230 nan 0.000 0.928 57 G N -0.396 108.425 108.800 0.035 0.000 3.003 57 G HA2 0.294 4.254 3.960 -0.000 0.000 0.266 57 G HA3 0.294 4.254 3.960 -0.000 0.000 0.266 57 G C 0.738 175.654 174.900 0.027 0.000 0.755 57 G CA 0.784 45.900 45.100 0.027 0.000 2.061 57 G HN 0.411 nan 8.290 nan 0.000 0.599 58 R N -0.130 120.388 120.500 0.029 0.000 1.621 58 R HA -0.019 4.321 4.340 -0.000 0.000 0.034 58 R C -0.705 175.533 176.300 -0.104 0.000 0.812 58 R CA 0.070 56.161 56.100 -0.016 0.000 3.357 58 R CB -0.481 29.840 30.300 0.034 0.000 0.828 58 R HN 0.368 nan 8.270 nan 0.000 0.567 59 F N 0.789 120.692 119.950 -0.079 0.000 2.656 59 F HA 0.614 5.141 4.527 -0.000 0.000 0.394 59 F C 0.119 175.890 175.800 -0.049 0.000 1.168 59 F CA 0.013 57.957 58.000 -0.093 0.000 1.135 59 F CB 1.067 39.980 39.000 -0.145 0.000 1.480 59 F HN -0.158 nan 8.300 nan 0.000 0.500 60 D N -0.711 119.887 120.400 0.331 0.000 2.694 60 D HA 0.577 5.217 4.640 -0.000 0.000 0.260 60 D C -1.977 174.456 176.300 0.221 0.000 1.250 60 D CA -0.260 53.849 54.000 0.182 0.000 0.763 60 D CB 2.152 43.022 40.800 0.116 0.000 1.311 60 D HN 0.693 nan 8.370 nan 0.000 0.420 61 A N 1.379 124.285 122.820 0.144 0.000 2.540 61 A HA 0.495 4.815 4.320 -0.000 0.000 0.297 61 A C -2.083 175.609 177.584 0.181 0.000 1.056 61 A CA -0.636 51.495 52.037 0.158 0.000 0.700 61 A CB 1.024 20.047 19.000 0.037 0.000 1.280 61 A HN 0.391 nan 8.150 nan 0.000 0.398 62 Y N 2.352 122.739 120.300 0.144 0.000 2.323 62 Y HA 0.802 5.352 4.550 -0.000 0.000 0.331 62 Y C -0.616 175.361 175.900 0.127 0.000 1.092 62 Y CA -1.001 57.189 58.100 0.150 0.000 1.150 62 Y CB 0.880 39.484 38.460 0.240 0.000 1.200 62 Y HN 0.592 nan 8.280 nan 0.000 0.472 63 I N 5.074 125.290 120.570 -0.590 0.000 2.656 63 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 63 I C -0.520 175.256 176.117 -0.568 0.000 1.144 63 I CA -0.599 60.415 61.300 -0.475 0.000 1.038 63 I CB 2.652 40.499 38.000 -0.255 0.000 1.244 63 I HN 0.571 nan 8.210 nan 0.000 0.420 64 T N 3.804 118.118 114.554 -0.400 0.000 2.910 64 T HA 0.731 5.081 4.350 -0.000 0.000 0.279 64 T C -0.867 173.717 174.700 -0.193 0.000 0.989 64 T CA -0.715 61.216 62.100 -0.281 0.000 0.968 64 T CB 2.250 71.014 68.868 -0.173 0.000 1.135 64 T HN 0.317 nan 8.240 nan 0.000 0.562 65 V N 1.093 120.928 119.914 -0.132 0.000 2.850 65 V HA 0.440 4.560 4.120 -0.000 0.000 0.276 65 V C -1.223 174.876 176.094 0.009 0.000 1.467 65 V CA -0.622 61.650 62.300 -0.046 0.000 0.926 65 V CB 1.695 33.493 31.823 -0.041 0.000 1.131 65 V HN 0.763 nan 8.190 nan 0.000 0.453 66 R N 3.549 124.071 120.500 0.037 0.000 2.548 66 R HA 0.717 5.057 4.340 -0.000 0.000 0.280 66 R C -0.293 176.041 176.300 0.057 0.000 1.061 66 R CA 0.251 56.382 56.100 0.051 0.000 0.915 66 R CB 2.155 32.474 30.300 0.032 0.000 1.210 66 R HN 1.651 nan 8.270 nan 0.000 0.442 67 G N 1.497 110.336 108.800 0.066 0.000 2.906 67 G HA2 0.325 4.285 3.960 -0.000 0.000 0.686 67 G HA3 0.325 4.285 3.960 -0.000 0.000 0.686 67 G C 0.241 175.176 174.900 0.058 0.000 1.170 67 G CA -0.349 44.783 45.100 0.053 0.000 0.775 67 G HN 1.286 nan 8.290 nan 0.000 0.630 68 G N 0.379 109.206 108.800 0.044 0.000 2.523 68 G HA2 0.508 4.468 3.960 -0.000 0.000 0.271 68 G HA3 0.508 4.468 3.960 -0.000 0.000 0.271 68 G C 1.220 176.142 174.900 0.036 0.000 1.146 68 G CA 1.317 46.438 45.100 0.035 0.000 0.961 68 G HN 2.898 nan 8.290 nan 0.000 0.549 69 G N -1.567 107.251 108.800 0.030 0.000 2.690 69 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 69 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 69 G C 0.530 175.437 174.900 0.012 0.000 1.403 69 G CA 0.633 45.741 45.100 0.014 0.000 0.864 69 G HN 0.629 nan 8.290 nan 0.000 0.480 70 K N 0.292 120.680 120.400 -0.020 0.000 2.144 70 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 70 K C 2.522 179.014 176.600 -0.179 0.000 1.047 70 K CA 1.860 58.106 56.287 -0.068 0.000 0.927 70 K CB -0.506 31.890 32.500 -0.173 0.000 0.716 70 K HN 0.395 nan 8.250 nan 0.000 0.454 71 S N 0.106 115.718 115.700 -0.146 0.000 2.355 71 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 71 S C 2.137 176.687 174.600 -0.083 0.000 1.031 71 S CA 1.532 59.645 58.200 -0.144 0.000 0.993 71 S CB -0.437 62.701 63.200 -0.103 0.000 0.859 71 S HN 0.504 nan 8.310 nan 0.000 0.453 72 G N 0.552 109.331 108.800 -0.036 0.000 2.422 72 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 72 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 72 G C 1.439 176.355 174.900 0.026 0.000 1.146 72 G CA 0.694 45.791 45.100 -0.004 0.000 0.769 72 G HN 0.633 nan 8.290 nan 0.000 0.547 73 Q N -0.176 119.663 119.800 0.065 0.000 2.119 73 Q HA 0.052 4.392 4.340 -0.000 0.000 0.201 73 Q C 2.563 178.661 176.000 0.163 0.000 0.972 73 Q CA 0.768 56.664 55.803 0.155 0.000 0.847 73 Q CB -0.171 28.750 28.738 0.306 0.000 0.903 73 Q HN 0.507 nan 8.270 nan 0.000 0.433 74 I N 1.152 121.737 120.570 0.026 0.000 2.286 74 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 74 I C 1.659 177.806 176.117 0.049 0.000 1.115 74 I CA 1.019 62.310 61.300 -0.016 0.000 1.392 74 I CB -0.213 37.617 38.000 -0.285 0.000 1.065 74 I HN 0.166 nan 8.210 nan 0.000 0.418 75 D N 0.822 121.231 120.400 0.014 0.000 2.162 75 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 75 D C 2.257 178.578 176.300 0.034 0.000 0.967 75 D CA 1.261 55.272 54.000 0.019 0.000 0.840 75 D CB 0.114 40.910 40.800 -0.007 0.000 0.972 75 D HN 0.296 nan 8.370 nan 0.000 0.482 76 A N 1.105 123.949 122.820 0.040 0.000 1.877 76 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 76 A C 2.348 179.949 177.584 0.028 0.000 1.186 76 A CA 0.789 52.844 52.037 0.030 0.000 0.620 76 A CB -0.702 18.321 19.000 0.037 0.000 0.822 76 A HN 0.162 nan 8.150 nan 0.000 0.443 77 I N -0.462 120.148 120.570 0.067 0.000 2.208 77 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 77 I C 2.583 178.716 176.117 0.027 0.000 1.097 77 I CA 1.586 62.920 61.300 0.056 0.000 1.363 77 I CB -0.251 37.846 38.000 0.162 0.000 1.051 77 I HN 0.316 nan 8.210 nan 0.000 0.413 78 K N 0.972 121.410 120.400 0.063 0.000 2.147 78 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 78 K C 2.086 178.724 176.600 0.063 0.000 1.049 78 K CA 1.209 57.541 56.287 0.077 0.000 0.936 78 K CB -0.102 32.469 32.500 0.119 0.000 0.722 78 K HN 0.269 nan 8.250 nan 0.000 0.446 79 L N 0.395 121.639 121.223 0.035 0.000 2.049 79 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 79 L C 2.186 179.033 176.870 -0.040 0.000 1.074 79 L CA 1.989 56.839 54.840 0.017 0.000 0.749 79 L CB -1.566 40.495 42.059 0.003 0.000 0.907 79 L HN 0.237 nan 8.230 nan 0.000 0.439 80 G N 0.869 109.625 108.800 -0.073 0.000 2.529 80 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 80 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 80 G C 1.674 176.490 174.900 -0.141 0.000 1.177 80 G CA 1.329 46.343 45.100 -0.144 0.000 0.773 80 G HN 0.459 nan 8.290 nan 0.000 0.573 81 I N 1.405 121.902 120.570 -0.121 0.000 2.286 81 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 81 I C 3.293 179.312 176.117 -0.163 0.000 1.115 81 I CA 0.854 62.058 61.300 -0.159 0.000 1.392 81 I CB -0.292 37.604 38.000 -0.174 0.000 1.065 81 I HN 0.278 nan 8.210 nan 0.000 0.418 82 A N 1.155 123.907 122.820 -0.114 0.000 1.845 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 82 A C 2.411 179.956 177.584 -0.065 0.000 1.195 82 A CA 1.621 53.598 52.037 -0.100 0.000 0.616 82 A CB -0.627 18.379 19.000 0.009 0.000 0.832 82 A HN 0.286 nan 8.150 nan 0.000 0.443 83 R N -0.565 119.900 120.500 -0.058 0.000 2.082 83 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 83 R C 2.561 178.843 176.300 -0.031 0.000 1.136 83 R CA 1.387 57.458 56.100 -0.048 0.000 0.935 83 R CB -0.702 29.540 30.300 -0.096 0.000 0.842 83 R HN 0.525 nan 8.270 nan 0.000 0.430 84 A N 1.483 124.266 122.820 -0.061 0.000 1.870 84 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 84 A C 2.075 179.671 177.584 0.019 0.000 1.224 84 A CA 1.870 53.910 52.037 0.005 0.000 0.650 84 A CB -0.923 18.058 19.000 -0.032 0.000 0.836 84 A HN 0.193 nan 8.150 nan 0.000 0.454 85 L N -0.581 120.597 121.223 -0.075 0.000 2.283 85 L HA -0.202 4.138 4.340 -0.000 0.000 0.217 85 L C 2.350 179.343 176.870 0.205 0.000 1.104 85 L CA 1.448 56.313 54.840 0.041 0.000 0.772 85 L CB -0.696 41.380 42.059 0.027 0.000 0.899 85 L HN 0.254 nan 8.230 nan 0.000 0.439 86 V N -1.650 118.331 119.914 0.112 0.000 2.649 86 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 86 V C 2.308 178.429 176.094 0.046 0.000 1.054 86 V CA 1.039 63.383 62.300 0.073 0.000 1.073 86 V CB -0.261 31.599 31.823 0.062 0.000 0.699 86 V HN 0.502 nan 8.190 nan 0.000 0.463 87 Q N -0.750 119.116 119.800 0.110 0.000 1.994 87 Q HA -0.217 4.123 4.340 -0.000 0.000 0.198 87 Q C 2.235 178.346 176.000 0.185 0.000 0.976 87 Q CA 2.096 58.004 55.803 0.175 0.000 0.828 87 Q CB -0.423 28.487 28.738 0.286 0.000 0.894 87 Q HN 0.718 nan 8.270 nan 0.000 0.432 88 Y N 1.637 121.939 120.300 0.002 0.000 2.096 88 Y HA -0.242 4.308 4.550 -0.000 0.000 0.278 88 Y C 0.599 176.346 175.900 -0.253 0.000 1.192 88 Y CA 1.621 59.469 58.100 -0.420 0.000 1.143 88 Y CB 0.163 38.135 38.460 -0.812 0.000 0.963 88 Y HN 0.051 nan 8.280 nan 0.000 0.505 89 N N -0.194 118.301 118.700 -0.341 0.000 2.607 89 N HA 0.187 4.927 4.740 -0.000 0.000 0.271 89 N C -2.434 172.841 175.510 -0.393 0.000 1.142 89 N CA -2.168 50.533 53.050 -0.582 0.000 0.810 89 N CB 1.439 39.277 38.487 -1.082 0.000 1.306 89 N HN 0.016 nan 8.380 nan 0.000 0.536 90 P HA -0.052 nan 4.420 nan 0.000 0.223 90 P C -0.001 177.257 177.300 -0.071 0.000 1.144 90 P CA 0.940 63.986 63.100 -0.090 0.000 0.783 90 P CB 0.530 32.197 31.700 -0.054 0.000 0.771 91 D N -1.286 119.035 120.400 -0.131 0.000 2.348 91 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 91 D C 1.868 178.229 176.300 0.103 0.000 0.970 91 D CA 0.711 54.690 54.000 -0.036 0.000 0.889 91 D CB -0.813 39.954 40.800 -0.056 0.000 0.912 91 D HN 0.372 nan 8.370 nan 0.000 0.524 92 Y N 0.937 121.239 120.300 0.004 0.000 2.293 92 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 92 Y C 2.255 178.149 175.900 -0.010 0.000 1.137 92 Y CA 0.266 58.363 58.100 -0.006 0.000 1.202 92 Y CB 0.033 38.483 38.460 -0.017 0.000 0.990 92 Y HN -0.054 nan 8.280 nan 0.000 0.537 93 R N 0.498 121.094 120.500 0.160 0.000 2.140 93 R HA -0.268 4.072 4.340 -0.000 0.000 0.250 93 R C 2.496 178.845 176.300 0.082 0.000 1.150 93 R CA 1.309 57.466 56.100 0.095 0.000 0.966 93 R CB -0.867 29.472 30.300 0.065 0.000 0.869 93 R HN 0.306 nan 8.270 nan 0.000 0.445 94 A N 1.154 124.024 122.820 0.084 0.000 1.948 94 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 94 A C 2.140 179.760 177.584 0.061 0.000 1.177 94 A CA 1.594 53.671 52.037 0.066 0.000 0.636 94 A CB -0.209 18.830 19.000 0.065 0.000 0.815 94 A HN 0.065 nan 8.150 nan 0.000 0.449 95 K N -1.480 118.958 120.400 0.062 0.000 2.287 95 K HA 0.189 4.509 4.320 -0.000 0.000 0.199 95 K C 1.696 178.311 176.600 0.026 0.000 1.061 95 K CA 0.472 56.776 56.287 0.030 0.000 0.976 95 K CB -0.391 32.104 32.500 -0.009 0.000 0.898 95 K HN 0.355 nan 8.250 nan 0.000 0.492 96 L N 1.851 123.077 121.223 0.006 0.000 2.275 96 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 96 L C 1.653 178.612 176.870 0.149 0.000 1.119 96 L CA 1.717 56.553 54.840 -0.008 0.000 0.790 96 L CB -0.055 41.967 42.059 -0.062 0.000 0.919 96 L HN 0.022 nan 8.230 nan 0.000 0.443 97 K N -0.896 119.572 120.400 0.113 0.000 2.211 97 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 97 K C -0.621 176.036 176.600 0.094 0.000 1.052 97 K CA 0.562 56.915 56.287 0.110 0.000 0.973 97 K CB -0.680 31.863 32.500 0.072 0.000 0.766 97 K HN 0.273 nan 8.250 nan 0.000 0.466 98 P HA -0.115 nan 4.420 nan 0.000 0.225 98 P C 0.481 177.817 177.300 0.060 0.000 1.148 98 P CA 1.011 64.147 63.100 0.060 0.000 0.779 98 P CB 0.255 31.987 31.700 0.053 0.000 0.780 99 L N -3.175 118.119 121.223 0.118 0.000 2.766 99 L HA 0.338 4.678 4.340 -0.000 0.000 0.242 99 L C 1.069 177.920 176.870 -0.032 0.000 1.136 99 L CA 0.457 55.331 54.840 0.057 0.000 0.933 99 L CB -1.378 40.843 42.059 0.270 0.000 1.241 99 L HN 0.029 nan 8.230 nan 0.000 0.522 100 G N 1.138 110.003 108.800 0.109 0.000 2.266 100 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.269 100 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.269 100 G C 0.522 175.469 174.900 0.078 0.000 0.863 100 G CA 0.309 45.467 45.100 0.096 0.000 1.268 100 G HN 0.269 nan 8.290 nan 0.000 0.426 101 F N -0.363 119.573 119.950 -0.023 0.000 2.748 101 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 101 F C 2.438 178.221 175.800 -0.028 0.000 1.154 101 F CA 0.264 58.247 58.000 -0.029 0.000 1.446 101 F CB -0.033 38.944 39.000 -0.039 0.000 1.112 101 F HN 0.387 nan 8.300 nan 0.000 0.584 102 L N -0.746 120.580 121.223 0.172 0.000 2.478 102 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 102 L C 0.864 177.761 176.870 0.046 0.000 1.140 102 L CA 0.332 55.222 54.840 0.085 0.000 0.842 102 L CB -0.812 41.288 42.059 0.068 0.000 0.953 102 L HN -0.065 nan 8.230 nan 0.000 0.452 103 T N 0.730 115.305 114.554 0.034 0.000 2.926 103 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 103 T C 0.669 175.370 174.700 0.002 0.000 1.059 103 T CA -0.105 61.998 62.100 0.007 0.000 1.122 103 T CB 0.862 69.721 68.868 -0.015 0.000 0.972 103 T HN 0.016 nan 8.240 nan 0.000 0.545 104 R N 2.952 123.450 120.500 -0.003 0.000 2.575 104 R HA 0.059 4.399 4.340 -0.000 0.000 0.281 104 R C -0.338 175.956 176.300 -0.010 0.000 1.272 104 R CA -0.642 55.455 56.100 -0.005 0.000 1.417 104 R CB -0.365 29.934 30.300 -0.003 0.000 1.121 104 R HN 0.737 nan 8.270 nan 0.000 0.583 105 D N 2.709 123.099 120.400 -0.017 0.000 2.899 105 D HA -0.138 4.502 4.640 -0.000 0.000 0.254 105 D C 0.567 176.858 176.300 -0.015 0.000 1.320 105 D CA 0.383 54.370 54.000 -0.021 0.000 0.929 105 D CB 0.658 41.441 40.800 -0.029 0.000 1.148 105 D HN 0.542 nan 8.370 nan 0.000 0.571 106 A N 5.466 128.278 122.820 -0.013 0.000 2.248 106 A HA -0.107 4.213 4.320 -0.000 0.000 0.210 106 A C 1.111 178.690 177.584 -0.009 0.000 1.174 106 A CA 0.214 52.246 52.037 -0.009 0.000 0.750 106 A CB 0.005 19.001 19.000 -0.007 0.000 0.780 106 A HN 0.573 nan 8.150 nan 0.000 0.478 107 R N -0.016 120.476 120.500 -0.013 0.000 2.484 107 R HA 0.319 4.659 4.340 -0.000 0.000 0.293 107 R C -0.972 175.322 176.300 -0.010 0.000 1.023 107 R CA 0.190 56.282 56.100 -0.013 0.000 1.037 107 R CB 0.278 30.567 30.300 -0.017 0.000 0.951 107 R HN 0.137 nan 8.270 nan 0.000 0.418 108 V N 2.586 122.495 119.914 -0.007 0.000 3.114 108 V HA 0.131 4.251 4.120 -0.000 0.000 0.308 108 V C 0.030 176.122 176.094 -0.004 0.000 1.168 108 V CA -1.159 61.139 62.300 -0.004 0.000 1.015 108 V CB 2.302 34.124 31.823 -0.001 0.000 1.050 108 V HN 0.445 nan 8.190 nan 0.000 0.433 109 V N 2.156 122.069 119.914 -0.002 0.000 2.583 109 V HA -0.033 4.087 4.120 -0.000 0.000 0.302 109 V C 0.663 176.757 176.094 0.000 0.000 1.033 109 V CA 0.599 62.898 62.300 -0.001 0.000 1.194 109 V CB 0.273 32.097 31.823 0.003 0.000 0.879 109 V HN 0.968 nan 8.190 nan 0.000 0.482 110 E N 5.826 126.025 120.200 -0.001 0.000 2.354 110 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 110 E C 0.594 177.195 176.600 0.001 0.000 1.036 110 E CA -0.811 55.588 56.400 -0.002 0.000 0.876 110 E CB 0.561 30.258 29.700 -0.006 0.000 1.009 110 E HN 0.586 nan 8.360 nan 0.000 0.416 111 R N 3.532 124.033 120.500 0.002 0.000 2.698 111 R HA -0.032 4.308 4.340 -0.000 0.000 0.266 111 R C -0.437 175.866 176.300 0.005 0.000 1.026 111 R CA 0.144 56.248 56.100 0.007 0.000 1.102 111 R CB 0.604 30.909 30.300 0.009 0.000 0.978 111 R HN 0.427 nan 8.270 nan 0.000 0.436 112 K N 4.326 124.736 120.400 0.017 0.000 2.206 112 K HA 0.088 4.408 4.320 -0.000 0.000 0.268 112 K C -0.795 175.819 176.600 0.022 0.000 1.111 112 K CA -0.326 55.974 56.287 0.021 0.000 0.955 112 K CB 0.118 32.639 32.500 0.035 0.000 1.406 112 K HN 0.335 nan 8.250 nan 0.000 0.427 113 K N 2.641 123.028 120.400 -0.022 0.000 2.276 113 K HA 0.050 4.370 4.320 -0.000 0.000 0.259 113 K C 0.105 176.673 176.600 -0.054 0.000 1.001 113 K CA -0.047 56.187 56.287 -0.087 0.000 0.927 113 K CB -0.001 32.376 32.500 -0.204 0.000 0.969 113 K HN 0.380 nan 8.250 nan 0.000 0.490 114 Y N -1.545 118.749 120.300 -0.010 0.000 2.326 114 Y HA 0.492 5.042 4.550 -0.000 0.000 0.324 114 Y C 1.497 177.378 175.900 -0.032 0.000 1.291 114 Y CA -0.511 57.578 58.100 -0.018 0.000 1.348 114 Y CB 0.420 38.872 38.460 -0.014 0.000 1.294 114 Y HN 0.675 nan 8.280 nan 0.000 0.525 115 G N 0.247 109.116 108.800 0.115 0.000 2.417 115 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 115 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 115 G C 0.109 174.953 174.900 -0.095 0.000 1.103 115 G CA 0.279 45.381 45.100 0.003 0.000 0.647 115 G HN 0.560 nan 8.290 nan 0.000 0.512 116 K N 0.125 120.465 120.400 -0.101 0.000 2.139 116 K HA 0.630 4.950 4.320 -0.000 0.000 0.243 116 K C 0.797 177.345 176.600 -0.085 0.000 0.983 116 K CA -0.894 55.332 56.287 -0.101 0.000 0.890 116 K CB 0.720 33.186 32.500 -0.056 0.000 1.090 116 K HN 0.229 nan 8.250 nan 0.000 0.445 117 H N 0.948 120.025 119.070 0.012 0.000 2.512 117 H HA 0.117 4.673 4.556 -0.000 0.000 0.279 117 H C -0.198 175.136 175.328 0.009 0.000 0.999 117 H CA 0.940 56.996 56.048 0.014 0.000 1.283 117 H CB 0.631 30.398 29.762 0.008 0.000 1.421 117 H HN 0.339 nan 8.280 nan 0.000 0.554 118 K N -0.866 119.604 120.400 0.117 0.000 3.481 118 K HA 0.394 4.714 4.320 -0.000 0.000 0.166 118 K C 0.247 176.865 176.600 0.029 0.000 1.032 118 K CA 0.473 56.799 56.287 0.065 0.000 0.776 118 K CB 1.622 34.156 32.500 0.056 0.000 0.797 118 K HN 0.097 nan 8.250 nan 0.000 0.516 119 A N 0.534 123.360 122.820 0.009 0.000 2.079 119 A HA -0.346 3.974 4.320 -0.000 0.000 0.230 119 A C 1.488 179.059 177.584 -0.023 0.000 0.537 119 A CA 2.012 54.041 52.037 -0.014 0.000 1.134 119 A CB -0.915 18.081 19.000 -0.006 0.000 1.423 119 A HN 0.478 nan 8.150 nan 0.000 0.706 120 R N -2.380 118.117 120.500 -0.004 0.000 2.610 120 R HA 0.195 4.535 4.340 -0.000 0.000 0.171 120 R C 0.876 177.185 176.300 0.014 0.000 0.892 120 R CA -0.157 55.941 56.100 -0.004 0.000 1.086 120 R CB -0.095 30.203 30.300 -0.004 0.000 1.320 120 R HN 0.401 nan 8.270 nan 0.000 0.582 121 R N 3.115 123.634 120.500 0.032 0.000 2.955 121 R HA -0.039 4.301 4.340 -0.000 0.000 0.334 121 R C -1.111 175.242 176.300 0.089 0.000 0.778 121 R CA 0.364 56.500 56.100 0.059 0.000 1.110 121 R CB -0.490 29.851 30.300 0.067 0.000 0.889 121 R HN 0.258 nan 8.270 nan 0.000 0.396 122 A N 8.165 131.026 122.820 0.069 0.000 2.310 122 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 122 A C -1.974 175.678 177.584 0.113 0.000 1.147 122 A CA -1.482 50.587 52.037 0.053 0.000 0.818 122 A CB 0.498 19.523 19.000 0.042 0.000 1.096 122 A HN 0.635 nan 8.150 nan 0.000 0.495 123 P HA 0.084 nan 4.420 nan 0.000 0.268 123 P C -0.780 176.594 177.300 0.125 0.000 1.208 123 P CA 0.126 63.290 63.100 0.107 0.000 0.777 123 P CB 0.493 32.106 31.700 -0.145 0.000 0.875 124 Q N 1.516 121.381 119.800 0.108 0.000 2.241 124 Q HA 0.535 4.875 4.340 -0.000 0.000 0.262 124 Q C -0.998 175.029 176.000 0.045 0.000 1.014 124 Q CA -0.860 54.927 55.803 -0.028 0.000 0.885 124 Q CB 1.145 29.805 28.738 -0.129 0.000 1.311 124 Q HN 0.533 nan 8.270 nan 0.000 0.461 125 Y N -1.436 118.878 120.300 0.024 0.000 2.598 125 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 125 Y C 0.557 176.466 175.900 0.014 0.000 1.038 125 Y CA -0.544 57.566 58.100 0.017 0.000 1.100 125 Y CB 1.319 39.785 38.460 0.010 0.000 1.281 125 Y HN 0.852 nan 8.280 nan 0.000 0.488 126 S N 0.937 116.757 115.700 0.200 0.000 2.349 126 S HA 0.219 4.689 4.470 -0.000 0.000 0.167 126 S C 0.110 174.802 174.600 0.153 0.000 1.027 126 S CA 0.106 58.373 58.200 0.111 0.000 1.284 126 S CB -0.491 62.756 63.200 0.079 0.000 0.774 126 S HN 0.478 nan 8.310 nan 0.000 0.448 127 K N 2.172 122.645 120.400 0.123 0.000 2.363 127 K HA 0.411 4.731 4.320 -0.000 0.000 0.240 127 K C 0.089 176.746 176.600 0.095 0.000 1.169 127 K CA -0.210 56.138 56.287 0.101 0.000 1.131 127 K CB 0.303 32.837 32.500 0.056 0.000 1.771 127 K HN 0.440 nan 8.250 nan 0.000 0.380 128 R N 0.000 120.590 120.500 0.151 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 128 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535