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_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.386 176.300 0.143 0.000 2.045 5 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 5 D CB 0.000 40.706 40.800 -0.156 0.000 0.688 6 F N 2.055 122.005 119.950 0.001 0.000 2.424 6 F HA 0.347 4.874 4.527 0.000 0.000 0.356 6 F C 1.036 176.837 175.800 0.002 0.000 1.110 6 F CA -0.662 57.339 58.000 0.001 0.000 1.161 6 F CB 1.612 40.613 39.000 0.002 0.000 1.115 6 F HN 0.022 nan 8.300 nan 0.000 0.507 7 E N 3.236 123.536 120.200 0.166 0.000 2.318 7 E HA 0.157 4.507 4.350 0.000 0.000 0.265 7 E C -1.061 175.556 176.600 0.028 0.000 1.069 7 E CA -0.466 55.978 56.400 0.074 0.000 0.893 7 E CB 1.201 30.926 29.700 0.042 0.000 1.076 7 E HN 0.610 nan 8.360 nan 0.000 0.414 8 E N 2.239 122.451 120.200 0.020 0.000 2.373 8 E HA 0.210 4.560 4.350 0.000 0.000 0.251 8 E C -1.487 175.113 176.600 -0.000 0.000 0.923 8 E CA -0.452 55.951 56.400 0.004 0.000 0.798 8 E CB 0.968 30.682 29.700 0.024 0.000 1.303 8 E HN 0.258 nan 8.360 nan 0.000 0.412 9 K N 3.261 123.654 120.400 -0.012 0.000 2.185 9 K HA 0.352 4.672 4.320 0.000 0.000 0.269 9 K C -0.351 176.246 176.600 -0.005 0.000 0.987 9 K CA -0.689 55.592 56.287 -0.010 0.000 0.865 9 K CB 1.419 33.908 32.500 -0.018 0.000 1.090 9 K HN 0.352 nan 8.250 nan 0.000 0.450 10 M N 6.536 126.137 119.600 0.002 0.000 2.055 10 M HA 0.103 4.583 4.480 0.000 0.000 0.347 10 M C 0.290 176.595 176.300 0.009 0.000 1.123 10 M CA -0.402 54.905 55.300 0.013 0.000 1.035 10 M CB 0.332 32.942 32.600 0.016 0.000 1.484 10 M HN 0.628 nan 8.290 nan 0.000 0.428 11 I N 4.671 125.245 120.570 0.006 0.000 2.040 11 I HA -0.157 4.013 4.170 0.000 0.000 0.224 11 I C 0.955 177.075 176.117 0.006 0.000 1.038 11 I CA 1.194 62.488 61.300 -0.009 0.000 1.330 11 I CB -1.021 36.958 38.000 -0.035 0.000 1.076 11 I HN 0.615 nan 8.210 nan 0.000 0.388 12 L N 0.708 121.947 121.223 0.027 0.000 2.371 12 L HA 0.623 4.963 4.340 0.000 0.000 0.262 12 L C -0.707 176.223 176.870 0.100 0.000 1.006 12 L CA -1.010 53.858 54.840 0.046 0.000 0.818 12 L CB 1.551 43.626 42.059 0.028 0.000 1.354 12 L HN 0.329 nan 8.230 nan 0.000 0.415 13 I N 0.640 121.269 120.570 0.098 0.000 2.498 13 I HA 0.770 4.940 4.170 0.000 0.000 0.290 13 I C -0.378 175.831 176.117 0.153 0.000 1.032 13 I CA -0.739 60.642 61.300 0.135 0.000 1.073 13 I CB 2.026 40.081 38.000 0.091 0.000 1.251 13 I HN 0.905 nan 8.210 nan 0.000 0.426 14 R N 4.364 124.984 120.500 0.200 0.000 2.888 14 R HA 0.596 4.936 4.340 0.000 0.000 0.266 14 R C -0.094 176.321 176.300 0.193 0.000 1.020 14 R CA -1.047 55.157 56.100 0.172 0.000 0.963 14 R CB 2.196 32.583 30.300 0.145 0.000 1.197 14 R HN 0.612 nan 8.270 nan 0.000 0.481 15 R N 0.569 121.128 120.500 0.098 0.000 2.105 15 R HA -0.004 4.336 4.340 0.000 0.000 0.214 15 R C -0.234 175.970 176.300 -0.160 0.000 1.091 15 R CA 1.753 57.789 56.100 -0.106 0.000 1.007 15 R CB -0.215 30.014 30.300 -0.119 0.000 0.912 15 R HN 1.042 nan 8.270 nan 0.000 0.450 16 T N -1.109 113.438 114.554 -0.012 0.000 0.541 16 T HA -0.181 4.169 4.350 0.000 0.000 0.774 16 T C -0.687 174.032 174.700 0.032 0.000 0.992 16 T CA 0.576 62.687 62.100 0.018 0.000 4.077 16 T CB -0.455 68.427 68.868 0.024 0.000 2.303 16 T HN 0.503 nan 8.240 nan 0.000 0.398 17 A N 3.580 126.407 122.820 0.012 0.000 2.587 17 A HA 0.862 5.182 4.320 0.000 0.000 0.293 17 A C -0.192 177.330 177.584 -0.102 0.000 1.087 17 A CA -0.411 51.581 52.037 -0.076 0.000 0.692 17 A CB 1.990 20.906 19.000 -0.140 0.000 1.291 17 A HN 1.186 nan 8.150 nan 0.000 0.407 18 R N 1.512 121.916 120.500 -0.160 0.000 2.832 18 R HA 0.734 5.074 4.340 0.000 0.000 0.271 18 R C -1.324 174.883 176.300 -0.156 0.000 0.996 18 R CA -0.761 55.268 56.100 -0.119 0.000 0.977 18 R CB 1.287 31.530 30.300 -0.094 0.000 1.168 18 R HN 0.712 nan 8.270 nan 0.000 0.482 19 M N 2.295 121.830 119.600 -0.108 0.000 2.508 19 M HA 0.393 4.873 4.480 0.000 0.000 0.327 19 M C -0.852 175.397 176.300 -0.084 0.000 1.160 19 M CA -0.621 54.615 55.300 -0.106 0.000 0.980 19 M CB 1.934 34.487 32.600 -0.078 0.000 1.693 19 M HN 0.511 nan 8.290 nan 0.000 0.452 20 Q N 0.911 120.660 119.800 -0.085 0.000 2.309 20 Q HA 0.551 4.891 4.340 0.000 0.000 0.273 20 Q C -0.927 175.041 176.000 -0.053 0.000 1.040 20 Q CA -0.601 55.165 55.803 -0.062 0.000 0.834 20 Q CB 2.293 30.993 28.738 -0.063 0.000 1.345 20 Q HN 0.884 nan 8.270 nan 0.000 0.414 21 A N 0.491 123.288 122.820 -0.038 0.000 2.584 21 A HA 0.381 4.701 4.320 0.000 0.000 0.239 21 A C 1.243 178.807 177.584 -0.032 0.000 1.043 21 A CA 1.642 53.661 52.037 -0.030 0.000 0.756 21 A CB -0.485 18.502 19.000 -0.022 0.000 0.963 21 A HN 1.200 nan 8.150 nan 0.000 0.511 22 G N 0.939 109.721 108.800 -0.030 0.000 2.232 22 G HA2 0.364 4.324 3.960 0.000 0.000 0.226 22 G HA3 0.364 4.324 3.960 0.000 0.000 0.226 22 G C 1.231 176.108 174.900 -0.038 0.000 0.996 22 G CA 0.545 45.629 45.100 -0.028 0.000 0.626 22 G HN 3.033 nan 8.290 nan 0.000 0.509 23 G N -1.111 107.653 108.800 -0.060 0.000 2.350 23 G HA2 0.509 4.469 3.960 0.000 0.000 0.304 23 G HA3 0.509 4.469 3.960 0.000 0.000 0.304 23 G C -0.753 174.051 174.900 -0.161 0.000 1.421 23 G CA -0.246 44.801 45.100 -0.088 0.000 0.934 23 G HN 0.609 nan 8.290 nan 0.000 0.632 24 R N -0.084 120.268 120.500 -0.248 0.000 2.490 24 R HA 0.618 4.958 4.340 0.000 0.000 0.278 24 R C -0.146 175.751 176.300 -0.672 0.000 1.069 24 R CA -0.321 55.508 56.100 -0.451 0.000 1.080 24 R CB 0.971 30.942 30.300 -0.547 0.000 1.030 24 R HN 0.416 nan 8.270 nan 0.000 0.491 25 R N 2.937 123.043 120.500 -0.656 0.000 2.545 25 R HA 0.204 4.544 4.340 0.000 0.000 0.289 25 R C -0.963 175.078 176.300 -0.431 0.000 1.327 25 R CA -0.426 55.370 56.100 -0.506 0.000 1.040 25 R CB 0.745 30.914 30.300 -0.218 0.000 1.176 25 R HN 0.381 nan 8.270 nan 0.000 0.518 26 F N 1.752 121.630 119.950 -0.120 0.000 2.403 26 F HA 0.495 5.022 4.527 0.000 0.000 0.320 26 F C 0.907 176.546 175.800 -0.269 0.000 1.176 26 F CA -0.826 57.033 58.000 -0.234 0.000 1.206 26 F CB 0.462 39.248 39.000 -0.355 0.000 1.235 26 F HN 0.264 nan 8.300 nan 0.000 0.565 27 R N 0.771 121.166 120.500 -0.176 0.000 2.563 27 R HA 0.485 4.825 4.340 0.000 0.000 0.262 27 R C -2.388 173.747 176.300 -0.276 0.000 1.128 27 R CA -0.674 55.337 56.100 -0.147 0.000 0.969 27 R CB 0.809 31.101 30.300 -0.014 0.000 1.251 27 R HN 0.482 nan 8.270 nan 0.000 0.442 28 F N 1.099 121.076 119.950 0.045 0.000 2.378 28 F HA 0.738 5.265 4.527 0.000 0.000 0.325 28 F C 1.094 176.880 175.800 -0.024 0.000 1.097 28 F CA -0.376 57.638 58.000 0.024 0.000 1.079 28 F CB 1.836 40.842 39.000 0.010 0.000 1.240 28 F HN 0.686 nan 8.300 nan 0.000 0.519 29 G N -0.186 108.717 108.800 0.171 0.000 2.617 29 G HA2 0.704 4.664 3.960 0.000 0.000 0.306 29 G HA3 0.704 4.664 3.960 0.000 0.000 0.306 29 G C -1.956 172.997 174.900 0.088 0.000 1.360 29 G CA -0.957 44.116 45.100 -0.045 0.000 0.983 29 G HN 0.885 nan 8.290 nan 0.000 0.496 30 A N 2.177 124.984 122.820 -0.023 0.000 2.374 30 A HA 0.725 5.045 4.320 0.000 0.000 0.305 30 A C -0.896 176.862 177.584 0.289 0.000 1.053 30 A CA -0.542 51.585 52.037 0.150 0.000 0.726 30 A CB 1.489 20.534 19.000 0.075 0.000 1.229 30 A HN 0.707 nan 8.150 nan 0.000 0.431 31 L N 3.494 124.925 121.223 0.348 0.000 2.264 31 L HA 0.579 4.919 4.340 0.000 0.000 0.289 31 L C -1.104 175.845 176.870 0.131 0.000 1.044 31 L CA -0.505 54.514 54.840 0.298 0.000 0.807 31 L CB 1.347 43.454 42.059 0.079 0.000 1.192 31 L HN 0.510 nan 8.230 nan 0.000 0.425 32 V N 5.147 125.133 119.914 0.120 0.000 2.604 32 V HA 0.460 4.580 4.120 0.000 0.000 0.305 32 V C -0.140 175.967 176.094 0.021 0.000 1.043 32 V CA -0.665 61.671 62.300 0.060 0.000 0.888 32 V CB 2.367 34.231 31.823 0.069 0.000 0.995 32 V HN 0.423 nan 8.190 nan 0.000 0.429 33 V N 4.613 124.518 119.914 -0.015 0.000 2.547 33 V HA 0.730 4.850 4.120 0.000 0.000 0.299 33 V C -0.410 175.639 176.094 -0.075 0.000 1.040 33 V CA -0.600 61.670 62.300 -0.050 0.000 0.913 33 V CB 1.891 33.680 31.823 -0.058 0.000 0.992 33 V HN 0.605 nan 8.190 nan 0.000 0.449 34 V N 2.240 122.070 119.914 -0.140 0.000 2.733 34 V HA 0.958 5.078 4.120 0.000 0.000 0.306 34 V C 0.230 176.104 176.094 -0.366 0.000 1.084 34 V CA -0.059 62.102 62.300 -0.232 0.000 0.905 34 V CB 1.763 33.412 31.823 -0.289 0.000 1.010 34 V HN 1.155 nan 8.190 nan 0.000 0.424 35 G N 1.905 110.510 108.800 -0.325 0.000 2.684 35 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 35 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 35 G C -0.735 174.125 174.900 -0.066 0.000 1.425 35 G CA -0.026 44.908 45.100 -0.276 0.000 0.822 35 G HN 0.663 nan 8.290 nan 0.000 0.482 36 D N -1.580 118.873 120.400 0.088 0.000 2.433 36 D HA 0.080 4.720 4.640 0.000 0.000 0.211 36 D C 1.181 177.545 176.300 0.106 0.000 1.114 36 D CA -0.494 53.646 54.000 0.233 0.000 0.837 36 D CB 0.220 41.234 40.800 0.358 0.000 0.984 36 D HN 0.574 nan 8.370 nan 0.000 0.505 37 R N -1.361 119.170 120.500 0.052 0.000 4.010 37 R HA -0.246 4.094 4.340 0.000 0.000 0.409 37 R C 1.012 177.330 176.300 0.031 0.000 1.120 37 R CA 1.371 57.488 56.100 0.028 0.000 1.244 37 R CB -1.623 28.693 30.300 0.027 0.000 1.799 37 R HN 0.172 nan 8.270 nan 0.000 0.559 38 Q N -1.013 118.816 119.800 0.050 0.000 2.226 38 Q HA 0.176 4.516 4.340 0.000 0.000 0.199 38 Q C 1.505 177.524 176.000 0.031 0.000 0.945 38 Q CA 2.042 57.871 55.803 0.043 0.000 0.861 38 Q CB 0.783 29.557 28.738 0.060 0.000 0.953 38 Q HN 0.500 nan 8.270 nan 0.000 0.490 39 G N -0.843 107.978 108.800 0.034 0.000 4.541 39 G HA2 0.005 3.965 3.960 0.000 0.000 0.221 39 G HA3 0.005 3.965 3.960 0.000 0.000 0.221 39 G C -0.590 174.322 174.900 0.019 0.000 0.774 39 G CA -0.721 44.390 45.100 0.018 0.000 1.044 39 G HN 0.031 nan 8.290 nan 0.000 0.768 40 R N 0.785 121.304 120.500 0.032 0.000 2.360 40 R HA 0.641 4.981 4.340 0.000 0.000 0.318 40 R C -0.853 175.398 176.300 -0.082 0.000 0.950 40 R CA -0.524 55.585 56.100 0.016 0.000 0.837 40 R CB 2.493 32.869 30.300 0.126 0.000 1.165 40 R HN 0.071 nan 8.270 nan 0.000 0.458 41 V N 0.696 120.553 119.914 -0.096 0.000 2.680 41 V HA 0.799 4.919 4.120 0.000 0.000 0.309 41 V C 0.300 176.307 176.094 -0.144 0.000 1.052 41 V CA -1.038 61.180 62.300 -0.137 0.000 0.908 41 V CB 2.149 33.920 31.823 -0.085 0.000 1.001 41 V HN 0.907 nan 8.190 nan 0.000 0.431 42 G N 2.583 111.274 108.800 -0.181 0.000 2.707 42 G HA2 0.667 4.627 3.960 0.000 0.000 0.299 42 G HA3 0.667 4.627 3.960 0.000 0.000 0.299 42 G C -1.687 173.168 174.900 -0.076 0.000 1.442 42 G CA -0.517 44.504 45.100 -0.131 0.000 1.009 42 G HN 0.697 nan 8.290 nan 0.000 0.515 43 L N 2.180 123.394 121.223 -0.016 0.000 2.341 43 L HA 0.874 5.214 4.340 0.000 0.000 0.278 43 L C 0.186 177.115 176.870 0.098 0.000 1.005 43 L CA -0.720 54.132 54.840 0.020 0.000 0.818 43 L CB 1.993 44.059 42.059 0.010 0.000 1.259 43 L HN 0.681 nan 8.230 nan 0.000 0.418 44 G N 3.000 111.881 108.800 0.135 0.000 2.701 44 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 44 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 44 G C -2.150 172.941 174.900 0.318 0.000 1.410 44 G CA -0.312 44.931 45.100 0.239 0.000 1.014 44 G HN 0.334 nan 8.290 nan 0.000 0.509 45 F N 2.634 122.664 119.950 0.134 0.000 2.382 45 F HA 0.719 5.246 4.527 0.000 0.000 0.361 45 F C 0.287 176.167 175.800 0.133 0.000 1.109 45 F CA -1.298 56.765 58.000 0.105 0.000 1.031 45 F CB 1.625 40.683 39.000 0.097 0.000 1.234 45 F HN 0.606 nan 8.300 nan 0.000 0.445 46 G N 4.921 113.643 108.800 -0.130 0.000 2.461 46 G HA2 0.619 4.579 3.960 0.000 0.000 0.323 46 G HA3 0.619 4.579 3.960 0.000 0.000 0.323 46 G C -1.525 173.223 174.900 -0.253 0.000 1.229 46 G CA -0.829 44.258 45.100 -0.022 0.000 0.941 46 G HN 0.496 nan 8.290 nan 0.000 0.477 47 K N -0.021 120.279 120.400 -0.167 0.000 2.340 47 K HA 0.906 5.226 4.320 0.000 0.000 0.244 47 K C -0.298 176.307 176.600 0.008 0.000 0.973 47 K CA -0.466 55.746 56.287 -0.125 0.000 0.828 47 K CB 2.637 35.043 32.500 -0.156 0.000 1.226 47 K HN 0.956 nan 8.250 nan 0.000 0.437 48 A N 0.844 123.700 122.820 0.061 0.000 2.550 48 A HA 0.370 4.690 4.320 0.000 0.000 0.295 48 A C -2.391 175.295 177.584 0.170 0.000 1.001 48 A CA -1.092 50.996 52.037 0.086 0.000 0.660 48 A CB 0.161 19.194 19.000 0.054 0.000 1.308 48 A HN 0.487 nan 8.150 nan 0.000 0.426 49 P HA -0.182 nan 4.420 nan 0.000 0.220 49 P C 0.276 177.767 177.300 0.317 0.000 1.155 49 P CA 1.678 64.896 63.100 0.195 0.000 0.880 49 P CB 0.155 31.922 31.700 0.112 0.000 0.790 50 E N -2.170 118.131 120.200 0.168 0.000 2.312 50 E HA 0.249 4.599 4.350 0.000 0.000 0.267 50 E C 1.112 177.582 176.600 -0.216 0.000 0.894 50 E CA -0.921 55.458 56.400 -0.035 0.000 0.773 50 E CB 2.163 31.825 29.700 -0.063 0.000 1.241 50 E HN -0.362 nan 8.360 nan 0.000 0.432 51 V N 2.191 121.729 119.914 -0.627 0.000 2.231 51 V HA -0.228 3.892 4.120 0.000 0.000 0.248 51 V C -1.144 174.836 176.094 -0.189 0.000 1.054 51 V CA 2.206 64.232 62.300 -0.457 0.000 1.015 51 V CB -1.360 30.151 31.823 -0.520 0.000 0.638 51 V HN 0.633 nan 8.190 nan 0.000 0.444 52 P HA -0.194 nan 4.420 nan 0.000 0.213 52 P C 2.000 179.262 177.300 -0.064 0.000 1.176 52 P CA 1.613 64.657 63.100 -0.093 0.000 0.919 52 P CB -0.150 31.498 31.700 -0.086 0.000 0.791 53 L N -1.223 119.965 121.223 -0.058 0.000 2.034 53 L HA -0.311 4.029 4.340 0.000 0.000 0.217 53 L C 2.480 179.335 176.870 -0.025 0.000 1.077 53 L CA 2.047 56.864 54.840 -0.039 0.000 0.769 53 L CB -1.300 40.746 42.059 -0.022 0.000 0.890 53 L HN -0.019 nan 8.230 nan 0.000 0.435 54 A N -0.448 122.364 122.820 -0.012 0.000 1.851 54 A HA -0.187 4.133 4.320 0.000 0.000 0.216 54 A C 2.309 179.897 177.584 0.007 0.000 1.195 54 A CA 2.107 54.149 52.037 0.008 0.000 0.622 54 A CB -1.039 17.980 19.000 0.031 0.000 0.831 54 A HN 0.190 nan 8.150 nan 0.000 0.444 55 V N -0.245 119.667 119.914 -0.003 0.000 2.282 55 V HA -0.344 3.776 4.120 0.000 0.000 0.249 55 V C 2.775 178.880 176.094 0.019 0.000 1.057 55 V CA 2.487 64.794 62.300 0.011 0.000 1.032 55 V CB -0.950 30.869 31.823 -0.007 0.000 0.645 55 V HN 0.577 nan 8.190 nan 0.000 0.447 56 Q N 0.218 120.016 119.800 -0.004 0.000 1.975 56 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 56 Q C 2.310 178.303 176.000 -0.012 0.000 0.990 56 Q CA 2.082 57.879 55.803 -0.010 0.000 0.845 56 Q CB -0.599 28.115 28.738 -0.039 0.000 0.913 56 Q HN 0.590 nan 8.270 nan 0.000 0.420 57 K N -0.660 119.709 120.400 -0.052 0.000 2.107 57 K HA -0.248 4.072 4.320 0.000 0.000 0.211 57 K C 1.834 178.428 176.600 -0.010 0.000 1.049 57 K CA 1.460 57.670 56.287 -0.129 0.000 0.927 57 K CB -0.270 32.204 32.500 -0.044 0.000 0.714 57 K HN 0.250 nan 8.250 nan 0.000 0.452 58 A N 0.485 123.385 122.820 0.133 0.000 1.858 58 A HA -0.109 4.211 4.320 0.000 0.000 0.216 58 A C 2.372 180.066 177.584 0.182 0.000 1.190 58 A CA 2.056 54.232 52.037 0.231 0.000 0.617 58 A CB -1.371 17.720 19.000 0.152 0.000 0.827 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 G N -1.555 107.311 108.800 0.110 0.000 2.446 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 59 G C 1.535 176.497 174.900 0.104 0.000 1.168 59 G CA 1.414 46.567 45.100 0.089 0.000 0.771 59 G HN 0.588 nan 8.290 nan 0.000 0.551 60 Y N 0.764 121.026 120.300 -0.063 0.000 2.040 60 Y HA -0.292 4.258 4.550 0.000 0.000 0.275 60 Y C 2.713 178.577 175.900 -0.060 0.000 1.171 60 Y CA 2.032 60.060 58.100 -0.119 0.000 1.123 60 Y CB -0.644 37.640 38.460 -0.293 0.000 0.963 60 Y HN 0.260 nan 8.280 nan 0.000 0.493 61 Y N -0.111 120.266 120.300 0.129 0.000 2.207 61 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 61 Y C 2.671 178.557 175.900 -0.022 0.000 1.156 61 Y CA 1.069 59.183 58.100 0.024 0.000 1.182 61 Y CB -1.405 37.130 38.460 0.124 0.000 0.979 61 Y HN 0.294 nan 8.280 nan 0.000 0.521 62 A N 0.476 123.389 122.820 0.155 0.000 1.858 62 A HA -0.198 4.122 4.320 0.000 0.000 0.216 62 A C 2.333 179.909 177.584 -0.015 0.000 1.190 62 A CA 1.657 53.733 52.037 0.063 0.000 0.617 62 A CB -0.589 18.431 19.000 0.035 0.000 0.827 62 A HN 0.394 nan 8.150 nan 0.000 0.443 63 R N -0.542 119.940 120.500 -0.031 0.000 2.159 63 R HA -0.071 4.269 4.340 0.000 0.000 0.237 63 R C 1.448 177.734 176.300 -0.025 0.000 1.131 63 R CA 1.086 57.179 56.100 -0.012 0.000 0.982 63 R CB -0.268 30.073 30.300 0.069 0.000 0.868 63 R HN 0.421 nan 8.270 nan 0.000 0.453 64 R N 0.782 121.228 120.500 -0.090 0.000 2.320 64 R HA 0.044 4.384 4.340 0.000 0.000 0.211 64 R C 0.128 176.419 176.300 -0.016 0.000 0.931 64 R CA 0.200 56.246 56.100 -0.090 0.000 1.071 64 R CB -0.230 29.954 30.300 -0.192 0.000 1.025 64 R HN 0.080 nan 8.270 nan 0.000 0.495 65 N N 0.689 119.389 118.700 -0.001 0.000 2.726 65 N HA 0.106 4.846 4.740 0.000 0.000 0.253 65 N C -0.825 174.682 175.510 -0.005 0.000 1.530 65 N CA -0.116 52.941 53.050 0.012 0.000 0.772 65 N CB 0.480 38.990 38.487 0.038 0.000 1.220 65 N HN -0.190 nan 8.380 nan 0.000 0.508 66 M N 0.792 120.390 119.600 -0.004 0.000 2.444 66 M HA 0.554 5.034 4.480 0.000 0.000 0.319 66 M C -0.303 175.994 176.300 -0.004 0.000 1.183 66 M CA -1.011 54.279 55.300 -0.016 0.000 1.032 66 M CB 1.493 34.101 32.600 0.014 0.000 1.569 66 M HN -0.023 nan 8.290 nan 0.000 0.468 67 V N 0.795 120.701 119.914 -0.013 0.000 2.876 67 V HA 0.346 4.466 4.120 0.000 0.000 0.312 67 V C -0.681 175.413 176.094 -0.000 0.000 1.085 67 V CA -0.803 61.495 62.300 -0.004 0.000 0.945 67 V CB 2.331 34.148 31.823 -0.009 0.000 1.017 67 V HN 0.715 nan 8.190 nan 0.000 0.428 68 E N 2.238 122.442 120.200 0.007 0.000 2.014 68 E HA 0.410 4.760 4.350 0.000 0.000 0.275 68 E C -0.741 175.859 176.600 0.000 0.000 0.997 68 E CA -0.083 56.322 56.400 0.010 0.000 0.804 68 E CB 1.177 30.886 29.700 0.015 0.000 1.090 68 E HN 0.449 nan 8.360 nan 0.000 0.401 69 V N 6.629 126.539 119.914 -0.006 0.000 2.432 69 V HA 0.202 4.322 4.120 0.000 0.000 0.271 69 V C -1.826 174.257 176.094 -0.017 0.000 1.046 69 V CA -1.526 60.764 62.300 -0.017 0.000 0.945 69 V CB 1.270 33.079 31.823 -0.023 0.000 0.992 69 V HN 0.583 nan 8.190 nan 0.000 0.471 70 P HA 0.154 nan 4.420 nan 0.000 0.262 70 P C 0.056 177.338 177.300 -0.031 0.000 1.647 70 P CA -0.080 63.005 63.100 -0.026 0.000 0.865 70 P CB -0.254 31.425 31.700 -0.035 0.000 1.834 71 L N 0.570 121.779 121.223 -0.023 0.000 2.667 71 L HA -0.099 4.241 4.340 0.000 0.000 0.278 71 L C 0.825 177.685 176.870 -0.016 0.000 1.217 71 L CA 0.948 55.775 54.840 -0.021 0.000 0.935 71 L CB -0.245 41.806 42.059 -0.012 0.000 1.193 71 L HN 0.182 nan 8.230 nan 0.000 0.493 72 Q N 4.723 124.511 119.800 -0.019 0.000 2.464 72 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 72 Q C -0.227 175.767 176.000 -0.009 0.000 1.020 72 Q CA -0.432 55.364 55.803 -0.012 0.000 0.716 72 Q CB 1.184 29.914 28.738 -0.012 0.000 1.230 72 Q HN 0.670 nan 8.270 nan 0.000 0.494 73 N N 1.740 120.436 118.700 -0.006 0.000 2.746 73 N HA -0.267 4.473 4.740 0.000 0.000 0.250 73 N C 0.659 176.165 175.510 -0.006 0.000 1.055 73 N CA 0.267 53.315 53.050 -0.004 0.000 0.699 73 N CB -0.624 37.862 38.487 -0.003 0.000 0.919 73 N HN 1.078 nan 8.380 nan 0.000 0.548 74 G N -1.146 107.650 108.800 -0.007 0.000 2.302 74 G HA2 -0.381 3.579 3.960 0.000 0.000 0.263 74 G HA3 -0.381 3.579 3.960 0.000 0.000 0.263 74 G C 0.327 175.219 174.900 -0.014 0.000 0.995 74 G CA 1.441 46.536 45.100 -0.009 0.000 0.622 74 G HN 0.718 nan 8.290 nan 0.000 0.538 75 T N -0.712 113.832 114.554 -0.017 0.000 2.819 75 T HA 0.741 5.091 4.350 0.000 0.000 0.271 75 T C 0.067 174.745 174.700 -0.037 0.000 0.986 75 T CA -0.413 61.673 62.100 -0.023 0.000 0.989 75 T CB 1.041 69.898 68.868 -0.018 0.000 1.396 75 T HN 0.320 nan 8.240 nan 0.000 0.597 76 I N 2.122 122.662 120.570 -0.051 0.000 2.562 76 I HA 0.356 4.526 4.170 0.000 0.000 0.301 76 I C -1.258 174.795 176.117 -0.106 0.000 1.003 76 I CA -2.731 58.514 61.300 -0.091 0.000 1.127 76 I CB 2.797 40.732 38.000 -0.107 0.000 1.304 76 I HN 0.554 nan 8.210 nan 0.000 0.446 77 P HA -0.134 nan 4.420 nan 0.000 0.221 77 P C -0.666 176.601 177.300 -0.055 0.000 1.145 77 P CA 1.550 64.582 63.100 -0.114 0.000 0.795 77 P CB -0.136 31.497 31.700 -0.112 0.000 0.775 78 H N -4.495 114.577 119.070 0.004 0.000 2.901 78 H HA 0.420 4.976 4.556 0.000 0.000 0.267 78 H C -1.147 174.184 175.328 0.004 0.000 1.434 78 H CA -1.265 54.786 56.048 0.004 0.000 1.215 78 H CB -0.531 29.234 29.762 0.004 0.000 1.825 78 H HN -0.305 nan 8.280 nan 0.000 0.470 79 E N 0.945 121.301 120.200 0.260 0.000 2.392 79 E HA 0.485 4.835 4.350 0.000 0.000 0.264 79 E C -0.463 176.287 176.600 0.249 0.000 1.024 79 E CA -0.093 56.411 56.400 0.172 0.000 0.903 79 E CB 0.347 30.104 29.700 0.094 0.000 0.963 79 E HN 0.517 nan 8.360 nan 0.000 0.432 80 I N 0.193 120.847 120.570 0.141 0.000 2.802 80 I HA 0.365 4.535 4.170 0.000 0.000 0.298 80 I C -0.655 175.503 176.117 0.069 0.000 1.176 80 I CA -0.709 60.666 61.300 0.124 0.000 1.025 80 I CB 2.131 40.202 38.000 0.117 0.000 1.243 80 I HN 0.382 nan 8.210 nan 0.000 0.424 81 E N 3.229 123.464 120.200 0.059 0.000 2.283 81 E HA 0.624 4.974 4.350 0.000 0.000 0.258 81 E C -1.611 175.019 176.600 0.050 0.000 0.893 81 E CA -0.561 55.866 56.400 0.045 0.000 0.798 81 E CB 2.724 32.445 29.700 0.035 0.000 1.242 81 E HN 0.344 nan 8.360 nan 0.000 0.414 82 V N 3.307 123.255 119.914 0.056 0.000 2.448 82 V HA 0.235 4.355 4.120 0.000 0.000 0.295 82 V C -0.438 175.709 176.094 0.088 0.000 1.025 82 V CA -0.612 61.732 62.300 0.073 0.000 0.859 82 V CB 1.864 33.737 31.823 0.083 0.000 0.988 82 V HN 0.612 nan 8.190 nan 0.000 0.431 83 E N 4.414 124.669 120.200 0.091 0.000 2.073 83 E HA 0.325 4.675 4.350 0.000 0.000 0.269 83 E C -1.333 175.353 176.600 0.145 0.000 0.917 83 E CA -0.310 56.147 56.400 0.095 0.000 0.757 83 E CB 1.588 31.316 29.700 0.047 0.000 1.111 83 E HN 0.545 nan 8.360 nan 0.000 0.410 84 F N 3.646 123.608 119.950 0.021 0.000 2.325 84 F HA 0.435 4.962 4.527 0.000 0.000 0.369 84 F C 0.825 176.641 175.800 0.025 0.000 1.095 84 F CA 0.284 58.302 58.000 0.029 0.000 1.082 84 F CB 0.391 39.427 39.000 0.061 0.000 1.289 84 F HN 0.694 nan 8.300 nan 0.000 0.462 85 G N 3.800 112.492 108.800 -0.180 0.000 2.531 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.274 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.274 85 G C 0.780 175.679 174.900 -0.003 0.000 1.159 85 G CA 0.132 45.167 45.100 -0.110 0.000 0.969 85 G HN 1.380 nan 8.290 nan 0.000 0.554 86 A N -0.242 122.596 122.820 0.030 0.000 2.238 86 A HA 0.600 4.920 4.320 0.000 0.000 0.208 86 A C 1.340 178.954 177.584 0.051 0.000 1.177 86 A CA 1.749 53.804 52.037 0.030 0.000 0.804 86 A CB -0.189 18.825 19.000 0.023 0.000 0.823 86 A HN 1.443 nan 8.150 nan 0.000 0.482 87 S N 0.221 115.976 115.700 0.092 0.000 2.508 87 S HA 0.500 4.970 4.470 0.000 0.000 0.284 87 S C -0.243 174.414 174.600 0.096 0.000 1.192 87 S CA -0.531 57.725 58.200 0.093 0.000 1.070 87 S CB 1.398 64.669 63.200 0.120 0.000 1.004 87 S HN 0.450 nan 8.310 nan 0.000 0.493 88 K N 2.471 122.908 120.400 0.061 0.000 2.443 88 K HA 0.531 4.851 4.320 0.000 0.000 0.252 88 K C -1.620 175.004 176.600 0.039 0.000 0.933 88 K CA -0.645 55.675 56.287 0.055 0.000 0.792 88 K CB 1.013 33.537 32.500 0.039 0.000 1.185 88 K HN 0.417 nan 8.250 nan 0.000 0.425 89 I N 4.402 124.995 120.570 0.039 0.000 2.530 89 I HA 0.430 4.600 4.170 0.000 0.000 0.297 89 I C -1.225 174.906 176.117 0.023 0.000 1.011 89 I CA -1.135 60.178 61.300 0.022 0.000 1.107 89 I CB 2.024 40.031 38.000 0.012 0.000 1.285 89 I HN 0.391 nan 8.210 nan 0.000 0.436 90 V N 7.603 127.526 119.914 0.016 0.000 2.540 90 V HA 0.500 4.620 4.120 0.000 0.000 0.302 90 V C -0.359 175.744 176.094 0.014 0.000 1.035 90 V CA -0.649 61.662 62.300 0.019 0.000 0.873 90 V CB 2.015 33.848 31.823 0.017 0.000 0.992 90 V HN 0.447 nan 8.190 nan 0.000 0.428 91 L N 4.788 126.023 121.223 0.021 0.000 2.349 91 L HA 0.648 4.988 4.340 0.000 0.000 0.278 91 L C -0.426 176.456 176.870 0.020 0.000 0.996 91 L CA -0.543 54.304 54.840 0.012 0.000 0.825 91 L CB 1.873 43.934 42.059 0.002 0.000 1.243 91 L HN 0.594 nan 8.230 nan 0.000 0.412 92 K N 5.802 126.209 120.400 0.011 0.000 2.345 92 K HA 0.576 4.896 4.320 0.000 0.000 0.255 92 K C -2.650 173.953 176.600 0.004 0.000 0.934 92 K CA -1.653 54.643 56.287 0.016 0.000 0.801 92 K CB 2.370 34.879 32.500 0.015 0.000 1.137 92 K HN 0.159 nan 8.250 nan 0.000 0.424 93 P HA 0.185 nan 4.420 nan 0.000 0.275 93 P C -1.382 175.919 177.300 0.000 0.000 1.228 93 P CA -0.385 62.712 63.100 -0.005 0.000 0.786 93 P CB 1.577 33.275 31.700 -0.004 0.000 0.927 94 A N 2.037 124.855 122.820 -0.004 0.000 2.498 94 A HA 0.721 5.041 4.320 0.000 0.000 0.298 94 A C -0.242 177.340 177.584 -0.002 0.000 1.075 94 A CA -0.728 51.308 52.037 -0.001 0.000 0.714 94 A CB 1.412 20.410 19.000 -0.002 0.000 1.299 94 A HN 0.579 nan 8.150 nan 0.000 0.407 95 A N 1.306 124.126 122.820 -0.000 0.000 2.310 95 A HA 0.661 4.981 4.320 0.000 0.000 0.260 95 A C -2.468 175.115 177.584 -0.001 0.000 1.112 95 A CA -1.202 50.835 52.037 -0.000 0.000 0.804 95 A CB -0.742 18.259 19.000 0.001 0.000 1.081 95 A HN 0.539 nan 8.150 nan 0.000 0.499 96 P HA 0.275 nan 4.420 nan 0.000 0.266 96 P C 0.879 178.178 177.300 -0.001 0.000 1.195 96 P CA 2.001 65.100 63.100 -0.002 0.000 0.768 96 P CB 0.640 32.339 31.700 -0.001 0.000 0.838 97 G N 1.867 110.666 108.800 -0.002 0.000 2.176 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 97 G C 1.177 176.076 174.900 -0.002 0.000 0.979 97 G CA 0.626 45.725 45.100 -0.002 0.000 0.641 97 G HN 0.475 nan 8.290 nan 0.000 0.530 98 T N 0.530 115.083 114.554 -0.002 0.000 2.904 98 T HA 0.395 4.745 4.350 0.000 0.000 0.267 98 T C 1.914 176.612 174.700 -0.004 0.000 1.059 98 T CA 2.163 64.261 62.100 -0.003 0.000 1.137 98 T CB -0.403 68.463 68.868 -0.003 0.000 0.879 98 T HN 2.229 nan 8.240 nan 0.000 0.467 99 G N 0.398 109.195 108.800 -0.005 0.000 2.725 99 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 99 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 99 G C -0.593 174.302 174.900 -0.007 0.000 1.357 99 G CA -0.607 44.490 45.100 -0.006 0.000 0.866 99 G HN 0.413 nan 8.290 nan 0.000 0.548 100 V N 1.138 121.047 119.914 -0.008 0.000 2.348 100 V HA 0.463 4.583 4.120 0.000 0.000 0.270 100 V C 0.278 176.366 176.094 -0.010 0.000 1.037 100 V CA -0.692 61.602 62.300 -0.011 0.000 0.872 100 V CB 1.230 33.045 31.823 -0.013 0.000 1.002 100 V HN 0.598 nan 8.190 nan 0.000 0.464 101 I N 5.024 125.588 120.570 -0.009 0.000 2.347 101 I HA 0.809 4.979 4.170 0.000 0.000 0.283 101 I C 0.361 176.472 176.117 -0.010 0.000 1.058 101 I CA -0.228 61.067 61.300 -0.008 0.000 1.202 101 I CB 0.432 38.429 38.000 -0.006 0.000 1.386 101 I HN 0.753 nan 8.210 nan 0.000 0.475 102 A N 3.952 126.764 122.820 -0.012 0.000 2.567 102 A HA 0.736 5.056 4.320 0.000 0.000 0.291 102 A C -0.143 177.431 177.584 -0.016 0.000 1.048 102 A CA -0.387 51.642 52.037 -0.014 0.000 0.661 102 A CB 0.612 19.601 19.000 -0.018 0.000 1.288 102 A HN 0.658 nan 8.150 nan 0.000 0.424 103 G N -0.310 108.478 108.800 -0.019 0.000 2.594 103 G HA2 0.565 4.525 3.960 0.000 0.000 0.243 103 G HA3 0.565 4.525 3.960 0.000 0.000 0.243 103 G C 1.257 176.141 174.900 -0.026 0.000 1.229 103 G CA 0.469 45.556 45.100 -0.021 0.000 0.843 103 G HN 2.075 nan 8.290 nan 0.000 0.578 104 A N 1.040 123.846 122.820 -0.024 0.000 1.954 104 A HA -0.152 4.168 4.320 0.000 0.000 0.222 104 A C 2.537 180.099 177.584 -0.036 0.000 1.199 104 A CA 2.446 54.467 52.037 -0.027 0.000 0.657 104 A CB -0.693 18.293 19.000 -0.023 0.000 0.823 104 A HN 0.626 nan 8.150 nan 0.000 0.463 105 V N -0.005 119.882 119.914 -0.046 0.000 2.255 105 V HA -0.124 3.996 4.120 0.000 0.000 0.243 105 V C -0.018 176.038 176.094 -0.064 0.000 1.038 105 V CA 2.241 64.503 62.300 -0.064 0.000 1.008 105 V CB -1.578 30.194 31.823 -0.085 0.000 0.645 105 V HN 0.364 nan 8.190 nan 0.000 0.449 106 P HA -0.187 nan 4.420 nan 0.000 0.216 106 P C 1.699 178.974 177.300 -0.043 0.000 1.150 106 P CA 1.555 64.625 63.100 -0.051 0.000 0.837 106 P CB -0.120 31.558 31.700 -0.038 0.000 0.786 107 R N 0.390 120.869 120.500 -0.036 0.000 2.096 107 R HA -0.185 4.155 4.340 0.000 0.000 0.229 107 R C 2.124 178.404 176.300 -0.034 0.000 1.134 107 R CA 2.230 58.312 56.100 -0.030 0.000 0.917 107 R CB -1.329 28.956 30.300 -0.025 0.000 0.832 107 R HN 0.024 nan 8.270 nan 0.000 0.430 108 A N 0.906 123.705 122.820 -0.036 0.000 2.023 108 A HA -0.238 4.082 4.320 0.000 0.000 0.223 108 A C 2.213 179.771 177.584 -0.044 0.000 1.180 108 A CA 2.162 54.176 52.037 -0.037 0.000 0.659 108 A CB -0.692 18.285 19.000 -0.039 0.000 0.817 108 A HN 0.525 nan 8.150 nan 0.000 0.466 109 I N -1.125 119.414 120.570 -0.051 0.000 2.270 109 I HA -0.162 4.008 4.170 0.000 0.000 0.239 109 I C 2.314 178.402 176.117 -0.048 0.000 1.080 109 I CA 0.876 62.142 61.300 -0.057 0.000 1.383 109 I CB -0.414 37.548 38.000 -0.064 0.000 1.097 109 I HN 0.259 nan 8.210 nan 0.000 0.420 110 L N 0.673 121.871 121.223 -0.042 0.000 2.089 110 L HA -0.269 4.071 4.340 0.000 0.000 0.213 110 L C 2.540 179.392 176.870 -0.030 0.000 1.079 110 L CA 1.596 56.415 54.840 -0.035 0.000 0.758 110 L CB -0.710 41.331 42.059 -0.031 0.000 0.891 110 L HN 0.339 nan 8.230 nan 0.000 0.433 111 E N 0.073 120.256 120.200 -0.029 0.000 2.015 111 E HA -0.165 4.185 4.350 0.000 0.000 0.191 111 E C 2.205 178.791 176.600 -0.023 0.000 0.991 111 E CA 0.932 57.319 56.400 -0.022 0.000 0.802 111 E CB -0.178 29.510 29.700 -0.020 0.000 0.759 111 E HN 0.472 nan 8.360 nan 0.000 0.447 112 L N 0.738 121.942 121.223 -0.032 0.000 2.549 112 L HA -0.050 4.290 4.340 0.000 0.000 0.229 112 L C 2.280 179.125 176.870 -0.041 0.000 1.158 112 L CA 0.301 55.118 54.840 -0.037 0.000 0.842 112 L CB -0.495 41.528 42.059 -0.061 0.000 0.952 112 L HN 0.127 nan 8.230 nan 0.000 0.452 113 A N -0.138 122.660 122.820 -0.038 0.000 2.067 113 A HA 0.212 4.532 4.320 0.000 0.000 0.217 113 A C 1.836 179.410 177.584 -0.018 0.000 1.156 113 A CA 1.022 53.039 52.037 -0.035 0.000 0.683 113 A CB -0.207 18.771 19.000 -0.036 0.000 0.808 113 A HN 0.502 nan 8.150 nan 0.000 0.455 114 G N -1.898 106.894 108.800 -0.013 0.000 2.134 114 G HA2 -0.145 3.815 3.960 0.000 0.000 0.209 114 G HA3 -0.145 3.815 3.960 0.000 0.000 0.209 114 G C 0.069 174.963 174.900 -0.009 0.000 0.993 114 G CA 0.021 45.118 45.100 -0.004 0.000 0.669 114 G HN 0.714 nan 8.290 nan 0.000 0.519 115 V N 0.496 120.401 119.914 -0.015 0.000 2.498 115 V HA 0.605 4.725 4.120 0.000 0.000 0.279 115 V C 1.354 177.440 176.094 -0.014 0.000 1.048 115 V CA 1.101 63.391 62.300 -0.017 0.000 0.967 115 V CB 1.508 33.317 31.823 -0.024 0.000 0.988 115 V HN 0.334 nan 8.190 nan 0.000 0.473 116 T N 1.938 116.484 114.554 -0.012 0.000 2.999 116 T HA 0.163 4.513 4.350 0.000 0.000 0.247 116 T C -0.178 174.516 174.700 -0.009 0.000 1.012 116 T CA 0.254 62.348 62.100 -0.009 0.000 1.048 116 T CB 0.125 68.989 68.868 -0.006 0.000 1.020 116 T HN 0.725 nan 8.240 nan 0.000 0.478 117 D N 1.390 121.784 120.400 -0.011 0.000 2.575 117 D HA 0.535 5.175 4.640 0.000 0.000 0.250 117 D C -0.721 175.572 176.300 -0.012 0.000 1.279 117 D CA -0.274 53.720 54.000 -0.010 0.000 0.925 117 D CB 1.321 42.117 40.800 -0.007 0.000 1.261 117 D HN 0.452 nan 8.370 nan 0.000 0.567 118 I N -1.498 119.065 120.570 -0.011 0.000 3.004 118 I HA 0.494 4.664 4.170 0.000 0.000 0.305 118 I C -1.234 174.878 176.117 -0.008 0.000 1.312 118 I CA -1.190 60.103 61.300 -0.012 0.000 0.992 118 I CB 1.985 39.975 38.000 -0.016 0.000 1.282 118 I HN -0.014 nan 8.210 nan 0.000 0.449 119 L N 2.084 123.304 121.223 -0.005 0.000 2.317 119 L HA 0.714 5.054 4.340 0.000 0.000 0.281 119 L C -0.285 176.584 176.870 -0.003 0.000 1.024 119 L CA -0.325 54.514 54.840 -0.003 0.000 0.810 119 L CB 1.995 44.055 42.059 0.001 0.000 1.240 119 L HN 0.690 nan 8.230 nan 0.000 0.427 120 T N 1.698 116.250 114.554 -0.003 0.000 2.896 120 T HA 0.626 4.976 4.350 0.000 0.000 0.297 120 T C -1.298 173.401 174.700 -0.002 0.000 1.108 120 T CA -0.675 61.423 62.100 -0.004 0.000 1.004 120 T CB 2.257 71.119 68.868 -0.009 0.000 1.159 120 T HN 0.311 nan 8.240 nan 0.000 0.499 121 K N 2.212 122.611 120.400 -0.000 0.000 2.587 121 K HA 0.265 4.585 4.320 0.000 0.000 0.256 121 K C -1.486 175.115 176.600 0.002 0.000 0.974 121 K CA -0.371 55.917 56.287 0.001 0.000 0.855 121 K CB 1.175 33.677 32.500 0.004 0.000 1.292 121 K HN 0.586 nan 8.250 nan 0.000 0.444 122 E N 4.982 125.182 120.200 -0.001 0.000 2.167 122 E HA 0.340 4.690 4.350 0.000 0.000 0.284 122 E C -0.289 176.314 176.600 0.005 0.000 1.016 122 E CA -0.577 55.824 56.400 0.000 0.000 0.817 122 E CB 1.177 30.873 29.700 -0.006 0.000 1.080 122 E HN 0.373 nan 8.360 nan 0.000 0.397 123 L N 1.777 123.007 121.223 0.011 0.000 2.333 123 L HA 0.597 4.937 4.340 0.000 0.000 0.269 123 L C 0.888 177.768 176.870 0.016 0.000 1.010 123 L CA -0.550 54.298 54.840 0.012 0.000 0.818 123 L CB 1.672 43.739 42.059 0.013 0.000 1.306 123 L HN 0.866 nan 8.230 nan 0.000 0.430 124 G N 1.106 109.914 108.800 0.014 0.000 2.539 124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 124 G C -0.041 174.868 174.900 0.016 0.000 1.233 124 G CA -0.011 45.098 45.100 0.016 0.000 0.936 124 G HN 0.765 nan 8.290 nan 0.000 0.571 125 S N 0.205 115.918 115.700 0.021 0.000 2.575 125 S HA 0.284 4.754 4.470 0.000 0.000 0.295 125 S C 1.158 175.768 174.600 0.016 0.000 1.267 125 S CA 0.689 58.902 58.200 0.021 0.000 1.074 125 S CB 0.059 63.278 63.200 0.031 0.000 0.829 125 S HN 0.610 nan 8.310 nan 0.000 0.497 126 R N 3.852 124.355 120.500 0.005 0.000 3.534 126 R HA 0.168 4.508 4.340 0.000 0.000 0.312 126 R C -0.106 176.184 176.300 -0.016 0.000 1.419 126 R CA -0.305 55.792 56.100 -0.005 0.000 1.262 126 R CB -0.148 30.148 30.300 -0.007 0.000 1.437 126 R HN 0.521 nan 8.270 nan 0.000 0.627 127 N N 2.315 121.007 118.700 -0.014 0.000 2.415 127 N HA 0.055 4.795 4.740 0.000 0.000 0.246 127 N C -1.584 173.878 175.510 -0.080 0.000 1.078 127 N CA -1.934 51.096 53.050 -0.033 0.000 0.942 127 N CB 1.257 39.736 38.487 -0.014 0.000 1.140 127 N HN 0.048 nan 8.380 nan 0.000 0.501 128 P HA -0.271 nan 4.420 nan 0.000 0.219 128 P C 1.664 178.810 177.300 -0.257 0.000 1.159 128 P CA 1.535 64.547 63.100 -0.146 0.000 0.944 128 P CB 0.269 31.897 31.700 -0.121 0.000 0.792 129 I N -0.344 120.033 120.570 -0.323 0.000 2.113 129 I HA -0.288 3.882 4.170 0.000 0.000 0.242 129 I C 2.314 178.111 176.117 -0.535 0.000 1.064 129 I CA 1.922 62.888 61.300 -0.556 0.000 1.320 129 I CB -0.965 36.696 38.000 -0.564 0.000 1.028 129 I HN 0.020 nan 8.210 nan 0.000 0.406 130 N N 0.524 119.107 118.700 -0.195 0.000 2.331 130 N HA -0.066 4.674 4.740 0.000 0.000 0.180 130 N C 1.851 177.302 175.510 -0.097 0.000 1.019 130 N CA 0.992 54.040 53.050 -0.003 0.000 0.881 130 N CB 0.050 38.676 38.487 0.233 0.000 0.972 130 N HN 0.291 nan 8.380 nan 0.000 0.435 131 I N 1.580 122.074 120.570 -0.127 0.000 2.286 131 I HA -0.119 4.051 4.170 0.000 0.000 0.245 131 I C 2.331 178.339 176.117 -0.182 0.000 1.104 131 I CA 0.461 61.700 61.300 -0.102 0.000 1.397 131 I CB -1.200 36.751 38.000 -0.083 0.000 1.072 131 I HN -0.025 nan 8.210 nan 0.000 0.417 132 A N 0.557 123.199 122.820 -0.296 0.000 1.849 132 A HA -0.282 4.038 4.320 0.000 0.000 0.217 132 A C 2.300 179.684 177.584 -0.333 0.000 1.202 132 A CA 1.852 53.685 52.037 -0.341 0.000 0.629 132 A CB -1.460 17.244 19.000 -0.494 0.000 0.834 132 A HN 0.449 nan 8.150 nan 0.000 0.447 133 Y N -0.225 119.808 120.300 -0.444 0.000 2.193 133 Y HA -0.233 4.317 4.550 0.000 0.000 0.285 133 Y C 2.972 178.560 175.900 -0.519 0.000 1.166 133 Y CA 0.674 58.378 58.100 -0.660 0.000 1.181 133 Y CB -0.363 37.230 38.460 -1.447 0.000 0.976 133 Y HN 0.400 nan 8.280 nan 0.000 0.520 134 A N -0.007 122.665 122.820 -0.247 0.000 1.883 134 A HA -0.224 4.096 4.320 0.000 0.000 0.217 134 A C 2.240 179.813 177.584 -0.018 0.000 1.186 134 A CA 2.336 54.360 52.037 -0.022 0.000 0.624 134 A CB -1.297 17.734 19.000 0.052 0.000 0.822 134 A HN 0.405 nan 8.150 nan 0.000 0.444 135 T N 0.179 114.700 114.554 -0.056 0.000 2.607 135 T HA -0.202 4.148 4.350 0.000 0.000 0.267 135 T C 2.021 176.702 174.700 -0.032 0.000 1.049 135 T CA 1.846 63.920 62.100 -0.042 0.000 1.162 135 T CB -0.316 68.513 68.868 -0.065 0.000 0.863 135 T HN 0.296 nan 8.240 nan 0.000 0.424 136 M N 1.074 120.648 119.600 -0.043 0.000 2.088 136 M HA -0.119 4.361 4.480 0.000 0.000 0.256 136 M C 2.352 178.653 176.300 0.001 0.000 1.071 136 M CA 1.558 56.846 55.300 -0.020 0.000 1.097 136 M CB -1.240 31.358 32.600 -0.002 0.000 1.315 136 M HN 0.178 nan 8.290 nan 0.000 0.406 137 E N 0.013 120.221 120.200 0.012 0.000 2.085 137 E HA -0.115 4.235 4.350 0.000 0.000 0.194 137 E C 2.030 178.656 176.600 0.044 0.000 0.994 137 E CA 1.568 57.995 56.400 0.045 0.000 0.801 137 E CB -0.201 29.558 29.700 0.098 0.000 0.743 137 E HN 0.485 nan 8.360 nan 0.000 0.453 138 A N 0.944 123.786 122.820 0.036 0.000 1.877 138 A HA -0.158 4.162 4.320 0.000 0.000 0.216 138 A C 2.451 180.049 177.584 0.022 0.000 1.186 138 A CA 1.313 53.372 52.037 0.037 0.000 0.620 138 A CB -0.731 18.285 19.000 0.027 0.000 0.822 138 A HN 0.256 nan 8.150 nan 0.000 0.443 139 L N -1.084 120.140 121.223 0.003 0.000 2.017 139 L HA -0.213 4.127 4.340 0.000 0.000 0.208 139 L C 2.810 179.681 176.870 0.002 0.000 1.073 139 L CA 1.561 56.395 54.840 -0.011 0.000 0.745 139 L CB -0.646 41.401 42.059 -0.020 0.000 0.894 139 L HN 0.368 nan 8.230 nan 0.000 0.432 140 R N 0.176 120.684 120.500 0.013 0.000 2.139 140 R HA -0.198 4.142 4.340 0.000 0.000 0.243 140 R C 2.012 178.331 176.300 0.033 0.000 1.145 140 R CA 1.362 57.475 56.100 0.021 0.000 0.976 140 R CB -0.271 30.045 30.300 0.026 0.000 0.866 140 R HN 0.601 nan 8.270 nan 0.000 0.449 141 Q N 0.309 120.136 119.800 0.046 0.000 2.360 141 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 141 Q C 0.265 176.328 176.000 0.107 0.000 0.915 141 Q CA -0.032 55.813 55.803 0.069 0.000 0.943 141 Q CB 0.295 29.078 28.738 0.076 0.000 1.064 141 Q HN 0.308 nan 8.270 nan 0.000 0.511 142 L N 2.503 123.763 121.223 0.060 0.000 2.499 142 L HA 0.026 4.366 4.340 0.000 0.000 0.273 142 L C 0.364 177.279 176.870 0.076 0.000 1.195 142 L CA 0.392 55.236 54.840 0.006 0.000 0.882 142 L CB 0.128 42.117 42.059 -0.117 0.000 1.133 142 L HN 0.035 nan 8.230 nan 0.000 0.483 143 R N 1.750 122.383 120.500 0.222 0.000 2.912 143 R HA 0.632 4.972 4.340 0.000 0.000 0.262 143 R C -0.725 175.662 176.300 0.145 0.000 1.057 143 R CA -0.807 55.393 56.100 0.167 0.000 0.981 143 R CB 1.953 32.354 30.300 0.167 0.000 1.201 143 R HN 0.435 nan 8.270 nan 0.000 0.484 144 T N 0.621 115.228 114.554 0.088 0.000 2.912 144 T HA 0.265 4.615 4.350 0.000 0.000 0.288 144 T C 1.117 175.855 174.700 0.063 0.000 1.030 144 T CA -0.755 61.386 62.100 0.068 0.000 1.020 144 T CB 2.259 71.148 68.868 0.036 0.000 1.056 144 T HN 0.435 nan 8.240 nan 0.000 0.480 145 K N 1.063 121.496 120.400 0.055 0.000 2.286 145 K HA -0.130 4.190 4.320 0.000 0.000 0.203 145 K C 2.051 178.668 176.600 0.028 0.000 1.045 145 K CA 1.245 57.555 56.287 0.039 0.000 0.935 145 K CB -0.270 32.249 32.500 0.031 0.000 0.737 145 K HN 0.647 nan 8.250 nan 0.000 0.460 146 A N 1.927 124.763 122.820 0.027 0.000 1.832 146 A HA -0.196 4.124 4.320 0.000 0.000 0.214 146 A C 1.638 179.235 177.584 0.021 0.000 1.200 146 A CA 1.894 53.944 52.037 0.021 0.000 0.610 146 A CB -0.647 18.364 19.000 0.019 0.000 0.842 146 A HN 0.427 nan 8.150 nan 0.000 0.444 147 D N 0.140 120.555 120.400 0.026 0.000 2.104 147 D HA -0.142 4.498 4.640 0.000 0.000 0.194 147 D C 2.075 178.389 176.300 0.022 0.000 0.994 147 D CA 1.676 55.691 54.000 0.025 0.000 0.830 147 D CB -0.854 39.965 40.800 0.032 0.000 0.959 147 D HN 0.218 nan 8.370 nan 0.000 0.452 148 V N 1.481 121.410 119.914 0.026 0.000 2.332 148 V HA -0.262 3.858 4.120 0.000 0.000 0.248 148 V C 2.570 178.670 176.094 0.011 0.000 1.055 148 V CA 2.006 64.316 62.300 0.016 0.000 1.038 148 V CB -0.590 31.242 31.823 0.015 0.000 0.651 148 V HN 0.246 nan 8.190 nan 0.000 0.450 149 E N -0.074 120.133 120.200 0.013 0.000 2.051 149 E HA -0.245 4.105 4.350 0.000 0.000 0.192 149 E C 2.549 179.154 176.600 0.009 0.000 0.991 149 E CA 0.973 57.379 56.400 0.009 0.000 0.799 149 E CB -0.080 29.626 29.700 0.010 0.000 0.748 149 E HN 0.307 nan 8.360 nan 0.000 0.449 150 R N 0.537 121.043 120.500 0.011 0.000 2.096 150 R HA -0.142 4.198 4.340 0.000 0.000 0.240 150 R C 2.516 178.821 176.300 0.008 0.000 1.139 150 R CA 1.144 57.249 56.100 0.010 0.000 0.952 150 R CB -0.843 29.464 30.300 0.012 0.000 0.854 150 R HN 0.358 nan 8.270 nan 0.000 0.436 151 L N 0.217 121.445 121.223 0.009 0.000 2.191 151 L HA -0.121 4.219 4.340 0.000 0.000 0.212 151 L C 1.491 178.364 176.870 0.004 0.000 1.103 151 L CA 1.233 56.077 54.840 0.007 0.000 0.769 151 L CB -0.188 41.875 42.059 0.007 0.000 0.908 151 L HN 0.135 nan 8.230 nan 0.000 0.438 152 R N -0.874 119.628 120.500 0.004 0.000 2.515 152 R HA 0.129 4.469 4.340 0.000 0.000 0.294 152 R C 0.893 177.194 176.300 0.002 0.000 1.021 152 R CA -0.301 55.800 56.100 0.002 0.000 1.081 152 R CB 0.340 30.640 30.300 0.001 0.000 1.263 152 R HN 0.142 nan 8.270 nan 0.000 0.557 153 K N 1.167 121.570 120.400 0.004 0.000 3.044 153 K HA 0.205 4.525 4.320 0.000 0.000 0.336 153 K C 0.984 177.586 176.600 0.003 0.000 1.014 153 K CA 0.944 57.233 56.287 0.003 0.000 1.380 153 K CB -0.367 32.136 32.500 0.004 0.000 1.480 153 K HN 0.251 nan 8.250 nan 0.000 0.595 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925