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 3hrw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VSCLWGKVNS DEVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNAKV KAHGKKVITA FNDGLNHLDS LKGTFASLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK DFTPAAQAAF QKVVAGVATA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.026 176.094 -0.114 0.000 1.182 1 V CA 0.000 62.183 62.300 -0.196 0.000 1.235 1 V CB 0.000 31.719 31.823 -0.174 0.000 1.184 2 H N 0.411 119.456 119.070 -0.042 0.000 2.639 2 H HA 0.743 5.304 4.556 0.008 0.000 0.373 2 H C -0.412 174.893 175.328 -0.039 0.000 1.372 2 H CA -0.743 55.277 56.048 -0.046 0.000 1.448 2 H CB 0.553 30.292 29.762 -0.039 0.000 1.544 2 H HN 0.230 nan 8.280 nan 0.000 0.615 3 L N -0.146 121.149 121.223 0.119 0.000 2.540 3 L HA 0.359 4.704 4.340 0.008 0.000 0.256 3 L C -0.470 176.388 176.870 -0.020 0.000 1.001 3 L CA -0.486 54.374 54.840 0.034 0.000 0.843 3 L CB 1.957 44.029 42.059 0.021 0.000 1.436 3 L HN 1.145 nan 8.230 nan 0.000 0.410 4 T N -1.392 113.146 114.554 -0.027 0.000 2.928 4 T HA 0.091 4.445 4.350 0.008 0.000 0.305 4 T C 0.784 175.473 174.700 -0.018 0.000 1.035 4 T CA -0.062 62.019 62.100 -0.030 0.000 1.145 4 T CB 0.144 68.998 68.868 -0.024 0.000 0.963 4 T HN 0.581 nan 8.240 nan 0.000 0.545 5 D N 2.617 123.006 120.400 -0.019 0.000 2.220 5 D HA -0.259 4.386 4.640 0.008 0.000 0.198 5 D C 2.308 178.609 176.300 0.000 0.000 1.001 5 D CA 1.733 55.727 54.000 -0.010 0.000 0.875 5 D CB -0.600 40.195 40.800 -0.008 0.000 0.921 5 D HN 0.855 nan 8.370 nan 0.000 0.454 6 A N 1.144 123.964 122.820 -0.000 0.000 1.929 6 A HA -0.270 4.055 4.320 0.008 0.000 0.221 6 A C 2.005 179.597 177.584 0.014 0.000 1.211 6 A CA 1.955 53.996 52.037 0.007 0.000 0.657 6 A CB -0.202 18.799 19.000 0.003 0.000 0.827 6 A HN 0.202 nan 8.150 nan 0.000 0.462 7 E N -1.875 118.331 120.200 0.009 0.000 2.399 7 E HA 0.040 4.394 4.350 0.008 0.000 0.205 7 E C 1.733 178.338 176.600 0.008 0.000 0.906 7 E CA 0.370 56.780 56.400 0.016 0.000 0.998 7 E CB -0.113 29.594 29.700 0.011 0.000 1.002 7 E HN 0.703 nan 8.360 nan 0.000 0.501 8 K N 1.135 121.531 120.400 -0.007 0.000 2.362 8 K HA 0.015 4.339 4.320 0.008 0.000 0.200 8 K C 1.652 178.237 176.600 -0.024 0.000 1.046 8 K CA 0.931 57.201 56.287 -0.029 0.000 0.952 8 K CB 0.169 32.655 32.500 -0.024 0.000 0.753 8 K HN 0.029 nan 8.250 nan 0.000 0.466 9 A N 0.127 122.950 122.820 0.005 0.000 2.063 9 A HA 0.235 4.560 4.320 0.008 0.000 0.211 9 A C 2.099 179.721 177.584 0.062 0.000 1.177 9 A CA 0.748 52.800 52.037 0.024 0.000 0.759 9 A CB -0.130 18.884 19.000 0.023 0.000 0.857 9 A HN 0.311 nan 8.150 nan 0.000 0.468 10 A N 0.095 122.960 122.820 0.075 0.000 1.917 10 A HA -0.069 4.256 4.320 0.008 0.000 0.219 10 A C 2.167 179.880 177.584 0.214 0.000 1.182 10 A CA 2.025 54.140 52.037 0.131 0.000 0.633 10 A CB -0.947 18.127 19.000 0.123 0.000 0.819 10 A HN 0.363 nan 8.150 nan 0.000 0.448 11 V N -0.224 119.790 119.914 0.166 0.000 2.223 11 V HA -0.253 3.872 4.120 0.008 0.000 0.244 11 V C 2.861 179.091 176.094 0.226 0.000 1.045 11 V CA 2.450 64.856 62.300 0.176 0.000 1.000 11 V CB -1.087 30.542 31.823 -0.323 0.000 0.635 11 V HN 0.730 nan 8.190 nan 0.000 0.445 12 S N -0.731 115.027 115.700 0.096 0.000 2.387 12 S HA -0.307 4.167 4.470 0.008 0.000 0.230 12 S C 2.125 176.838 174.600 0.188 0.000 1.035 12 S CA 2.289 60.563 58.200 0.124 0.000 1.014 12 S CB -0.780 62.450 63.200 0.049 0.000 0.836 12 S HN 0.760 nan 8.310 nan 0.000 0.466 13 C N 0.433 119.834 119.300 0.169 0.000 2.476 13 C HA 0.151 4.616 4.460 0.008 0.000 0.278 13 C C 2.417 177.538 174.990 0.219 0.000 1.274 13 C CA 0.787 59.904 59.018 0.164 0.000 1.713 13 C CB -1.606 26.210 27.740 0.127 0.000 2.039 13 C HN 0.563 nan 8.230 nan 0.000 0.484 14 L N 0.058 121.466 121.223 0.309 0.000 2.156 14 L HA 0.093 4.437 4.340 0.008 0.000 0.208 14 L C 2.292 179.389 176.870 0.380 0.000 1.095 14 L CA 1.531 56.577 54.840 0.342 0.000 0.770 14 L CB -1.032 41.294 42.059 0.445 0.000 0.914 14 L HN 0.707 nan 8.230 nan 0.000 0.439 15 W N -0.212 121.260 121.300 0.285 0.000 2.467 15 W HA -0.090 4.574 4.660 0.007 0.000 0.275 15 W C 1.860 178.469 176.519 0.151 0.000 1.239 15 W CA 0.918 58.417 57.345 0.257 0.000 1.266 15 W CB -0.052 29.618 29.460 0.350 0.000 1.112 15 W HN 0.305 nan 8.180 nan 0.000 0.576 16 G N 1.131 110.060 108.800 0.215 0.000 2.440 16 G HA2 -0.298 3.667 3.960 0.008 0.000 0.218 16 G HA3 -0.298 3.667 3.960 0.008 0.000 0.218 16 G C 1.604 176.505 174.900 0.002 0.000 1.154 16 G CA 0.881 46.029 45.100 0.080 0.000 0.767 16 G HN 0.153 nan 8.290 nan 0.000 0.552 17 K N 0.060 120.475 120.400 0.026 0.000 1.991 17 K HA -0.049 4.275 4.320 0.008 0.000 0.212 17 K C 1.552 178.106 176.600 -0.077 0.000 1.049 17 K CA 1.150 57.431 56.287 -0.011 0.000 0.932 17 K CB -0.634 31.877 32.500 0.018 0.000 0.717 17 K HN 0.369 nan 8.250 nan 0.000 0.441 18 V N 0.902 120.734 119.914 -0.136 0.000 2.686 18 V HA 0.143 4.268 4.120 0.008 0.000 0.295 18 V C 0.177 176.063 176.094 -0.346 0.000 1.055 18 V CA -1.042 61.132 62.300 -0.209 0.000 1.050 18 V CB 0.820 32.473 31.823 -0.283 0.000 0.984 18 V HN 0.161 nan 8.190 nan 0.000 0.482 19 N N 2.982 121.554 118.700 -0.213 0.000 2.447 19 N HA 0.035 4.780 4.740 0.008 0.000 0.263 19 N C 0.398 175.663 175.510 -0.409 0.000 1.226 19 N CA 0.398 53.320 53.050 -0.214 0.000 0.906 19 N CB 0.926 39.363 38.487 -0.083 0.000 1.060 19 N HN 0.914 nan 8.380 nan 0.000 0.468 20 S N 2.670 118.101 115.700 -0.449 0.000 4.069 20 S HA 0.048 4.522 4.470 0.008 0.000 0.192 20 S C 0.731 175.296 174.600 -0.059 0.000 1.441 20 S CA -0.562 57.431 58.200 -0.344 0.000 0.994 20 S CB 0.037 63.191 63.200 -0.077 0.000 1.456 20 S HN 0.798 nan 8.310 nan 0.000 0.458 21 D N 0.677 121.032 120.400 -0.075 0.000 2.020 21 D HA -0.109 4.536 4.640 0.008 0.000 0.321 21 D C 0.880 177.175 176.300 -0.009 0.000 1.334 21 D CA -0.110 53.885 54.000 -0.008 0.000 1.243 21 D CB -0.750 40.052 40.800 0.003 0.000 2.339 21 D HN 0.269 nan 8.370 nan 0.000 0.357 22 E N 0.799 120.998 120.200 -0.001 0.000 2.401 22 E HA -0.015 4.339 4.350 0.008 0.000 0.199 22 E C 1.901 178.511 176.600 0.017 0.000 1.023 22 E CA 0.723 57.151 56.400 0.046 0.000 0.859 22 E CB 0.320 30.082 29.700 0.103 0.000 0.780 22 E HN 0.190 nan 8.360 nan 0.000 0.523 23 V N -0.625 119.218 119.914 -0.118 0.000 2.446 23 V HA -0.052 4.073 4.120 0.008 0.000 0.244 23 V C 2.131 178.160 176.094 -0.109 0.000 1.039 23 V CA 1.583 63.720 62.300 -0.273 0.000 1.045 23 V CB -0.235 31.357 31.823 -0.384 0.000 0.681 23 V HN 0.415 nan 8.190 nan 0.000 0.459 24 G N 0.504 109.284 108.800 -0.033 0.000 2.464 24 G HA2 -0.142 3.823 3.960 0.008 0.000 0.214 24 G HA3 -0.142 3.823 3.960 0.008 0.000 0.214 24 G C 1.638 176.542 174.900 0.007 0.000 1.218 24 G CA 0.834 45.935 45.100 0.002 0.000 0.794 24 G HN 0.564 nan 8.290 nan 0.000 0.542 25 G N -0.195 108.616 108.800 0.019 0.000 2.527 25 G HA2 -0.090 3.875 3.960 0.008 0.000 0.219 25 G HA3 -0.090 3.875 3.960 0.008 0.000 0.219 25 G C 1.574 176.482 174.900 0.013 0.000 1.117 25 G CA 1.035 46.151 45.100 0.027 0.000 0.759 25 G HN 0.409 nan 8.290 nan 0.000 0.556 26 E N 0.250 120.452 120.200 0.002 0.000 2.075 26 E HA 0.107 4.462 4.350 0.008 0.000 0.190 26 E C 2.831 179.422 176.600 -0.015 0.000 0.969 26 E CA 0.747 57.152 56.400 0.008 0.000 0.815 26 E CB -0.012 29.700 29.700 0.020 0.000 0.776 26 E HN 0.317 nan 8.360 nan 0.000 0.457 27 A N 0.716 123.515 122.820 -0.035 0.000 2.016 27 A HA -0.044 4.280 4.320 0.008 0.000 0.217 27 A C 2.138 179.712 177.584 -0.017 0.000 1.162 27 A CA 0.555 52.569 52.037 -0.038 0.000 0.662 27 A CB -0.277 18.685 19.000 -0.063 0.000 0.812 27 A HN 0.210 nan 8.150 nan 0.000 0.450 28 L N -0.632 120.587 121.223 -0.006 0.000 2.068 28 L HA 0.115 4.460 4.340 0.008 0.000 0.204 28 L C 2.541 179.377 176.870 -0.057 0.000 1.076 28 L CA 1.526 56.364 54.840 -0.004 0.000 0.753 28 L CB -0.585 41.495 42.059 0.036 0.000 0.910 28 L HN 0.342 nan 8.230 nan 0.000 0.439 29 G N -0.594 108.176 108.800 -0.050 0.000 2.469 29 G HA2 -0.296 3.669 3.960 0.008 0.000 0.219 29 G HA3 -0.296 3.669 3.960 0.008 0.000 0.219 29 G C 1.723 176.577 174.900 -0.076 0.000 1.150 29 G CA 0.894 45.953 45.100 -0.068 0.000 0.763 29 G HN 0.311 nan 8.290 nan 0.000 0.561 30 R N -0.673 119.791 120.500 -0.060 0.000 2.092 30 R HA 0.049 4.394 4.340 0.008 0.000 0.231 30 R C 2.541 178.794 176.300 -0.077 0.000 1.119 30 R CA 0.963 57.017 56.100 -0.076 0.000 0.970 30 R CB -0.522 29.736 30.300 -0.069 0.000 0.864 30 R HN 0.379 nan 8.270 nan 0.000 0.440 31 L N 0.938 122.141 121.223 -0.033 0.000 2.013 31 L HA -0.205 4.140 4.340 0.008 0.000 0.212 31 L C 1.850 178.689 176.870 -0.051 0.000 1.073 31 L CA 1.689 56.541 54.840 0.019 0.000 0.753 31 L CB -0.259 41.820 42.059 0.033 0.000 0.890 31 L HN 0.065 nan 8.230 nan 0.000 0.432 32 L N -1.726 119.432 121.223 -0.108 0.000 2.156 32 L HA -0.102 4.242 4.340 0.008 0.000 0.208 32 L C 2.254 179.032 176.870 -0.154 0.000 1.095 32 L CA 1.055 55.805 54.840 -0.150 0.000 0.770 32 L CB -0.741 41.200 42.059 -0.197 0.000 0.914 32 L HN 0.092 nan 8.230 nan 0.000 0.439 33 V N -0.933 118.894 119.914 -0.145 0.000 2.302 33 V HA -0.168 3.957 4.120 0.008 0.000 0.243 33 V C 2.399 178.362 176.094 -0.219 0.000 1.036 33 V CA 1.538 63.748 62.300 -0.151 0.000 1.020 33 V CB -0.669 31.080 31.823 -0.123 0.000 0.657 33 V HN 0.385 nan 8.190 nan 0.000 0.453 34 V N -2.975 116.752 119.914 -0.312 0.000 2.667 34 V HA -0.011 4.114 4.120 0.008 0.000 0.252 34 V C 0.708 176.338 176.094 -0.772 0.000 1.065 34 V CA 0.951 62.923 62.300 -0.547 0.000 1.083 34 V CB -0.902 30.499 31.823 -0.704 0.000 0.692 34 V HN 0.500 nan 8.190 nan 0.000 0.468 35 Y N 0.644 120.714 120.300 -0.383 0.000 2.526 35 Y HA 0.581 5.135 4.550 0.006 0.000 0.328 35 Y C -2.394 173.083 175.900 -0.704 0.000 0.995 35 Y CA -2.459 55.157 58.100 -0.807 0.000 1.304 35 Y CB 1.703 39.517 38.460 -1.078 0.000 1.096 35 Y HN 0.079 nan 8.280 nan 0.000 0.499 36 P HA -0.006 nan 4.420 nan 0.000 0.257 36 P C 0.925 178.188 177.300 -0.061 0.000 1.241 36 P CA 0.384 63.386 63.100 -0.162 0.000 0.816 36 P CB 0.037 31.704 31.700 -0.054 0.000 1.150 37 W N -1.098 120.230 121.300 0.045 0.000 3.077 37 W HA 0.179 4.842 4.660 0.005 0.000 0.245 37 W C 0.719 177.221 176.519 -0.029 0.000 1.316 37 W CA 0.454 57.810 57.345 0.019 0.000 1.537 37 W CB -1.989 27.494 29.460 0.039 0.000 1.131 37 W HN -0.282 nan 8.180 nan 0.000 0.695 38 T N 1.071 115.420 114.554 -0.341 0.000 3.067 38 T HA -0.102 4.253 4.350 0.008 0.000 0.261 38 T C 1.524 176.090 174.700 -0.222 0.000 1.110 38 T CA 1.247 63.169 62.100 -0.296 0.000 1.113 38 T CB -0.063 68.614 68.868 -0.318 0.000 0.917 38 T HN 0.350 nan 8.240 nan 0.000 0.499 39 Q N 0.380 120.129 119.800 -0.085 0.000 2.472 39 Q HA 0.137 4.481 4.340 0.008 0.000 0.208 39 Q C 1.149 177.080 176.000 -0.114 0.000 0.958 39 Q CA 0.256 56.095 55.803 0.060 0.000 0.932 39 Q CB 0.239 28.989 28.738 0.020 0.000 1.007 39 Q HN 0.298 nan 8.270 nan 0.000 0.508 40 R N 0.332 120.661 120.500 -0.284 0.000 2.738 40 R HA -0.051 4.294 4.340 0.008 0.000 0.268 40 R C -0.146 175.662 176.300 -0.820 0.000 1.062 40 R CA 0.338 56.278 56.100 -0.267 0.000 1.158 40 R CB 0.221 30.525 30.300 0.007 0.000 1.046 40 R HN 0.348 nan 8.270 nan 0.000 0.493 41 Y N -1.814 118.343 120.300 -0.239 0.000 4.656 41 Y HA -0.272 4.282 4.550 0.008 0.000 0.221 41 Y C -0.916 174.600 175.900 -0.639 0.000 1.045 41 Y CA 0.034 57.895 58.100 -0.399 0.000 1.926 41 Y CB -2.327 35.865 38.460 -0.447 0.000 1.618 41 Y HN 0.332 nan 8.280 nan 0.000 0.615 42 F N 1.217 121.024 119.950 -0.239 0.000 2.531 42 F HA 0.468 4.999 4.527 0.007 0.000 0.333 42 F C 0.336 176.117 175.800 -0.031 0.000 1.292 42 F CA -1.576 56.232 58.000 -0.320 0.000 1.184 42 F CB 0.934 39.547 39.000 -0.645 0.000 1.426 42 F HN -0.028 nan 8.300 nan 0.000 0.559 43 D N -1.028 119.500 120.400 0.214 0.000 2.514 43 D HA 0.003 4.648 4.640 0.008 0.000 0.225 43 D C 1.621 178.037 176.300 0.193 0.000 1.159 43 D CA 0.422 54.528 54.000 0.177 0.000 0.823 43 D CB 0.664 41.529 40.800 0.109 0.000 1.097 43 D HN 0.188 nan 8.370 nan 0.000 0.519 44 S N -0.845 115.013 115.700 0.263 0.000 2.671 44 S HA 0.139 4.614 4.470 0.008 0.000 0.220 44 S C 1.045 175.785 174.600 0.235 0.000 0.951 44 S CA -0.234 58.096 58.200 0.217 0.000 0.932 44 S CB -0.360 62.968 63.200 0.213 0.000 0.777 44 S HN 0.148 nan 8.310 nan 0.000 0.508 45 F N 1.912 121.905 119.950 0.073 0.000 2.694 45 F HA 0.410 4.942 4.527 0.008 0.000 0.292 45 F C 1.753 177.566 175.800 0.021 0.000 1.121 45 F CA 0.494 58.524 58.000 0.051 0.000 1.352 45 F CB 0.465 39.506 39.000 0.068 0.000 1.107 45 F HN 0.497 nan 8.300 nan 0.000 0.597 46 G N 0.648 109.551 108.800 0.171 0.000 2.542 46 G HA2 -0.328 3.637 3.960 0.008 0.000 0.235 46 G HA3 -0.328 3.637 3.960 0.008 0.000 0.235 46 G C -0.806 174.147 174.900 0.088 0.000 1.286 46 G CA -0.295 44.860 45.100 0.092 0.000 0.904 46 G HN 0.183 nan 8.290 nan 0.000 0.577 47 D N 0.604 121.035 120.400 0.052 0.000 2.389 47 D HA 0.385 5.030 4.640 0.008 0.000 0.263 47 D C 1.417 177.739 176.300 0.036 0.000 1.255 47 D CA 0.407 54.430 54.000 0.038 0.000 0.914 47 D CB 0.065 40.878 40.800 0.022 0.000 1.116 47 D HN 0.467 nan 8.370 nan 0.000 0.502 48 L N 2.734 123.976 121.223 0.031 0.000 3.069 48 L HA 0.127 4.472 4.340 0.008 0.000 0.271 48 L C 1.818 178.686 176.870 -0.003 0.000 1.201 48 L CA -0.244 54.602 54.840 0.010 0.000 1.015 48 L CB 0.219 42.280 42.059 0.004 0.000 1.371 48 L HN 0.304 nan 8.230 nan 0.000 0.574 49 S N 0.584 116.286 115.700 0.003 0.000 2.378 49 S HA -0.135 4.340 4.470 0.008 0.000 0.221 49 S C 1.080 175.674 174.600 -0.010 0.000 1.037 49 S CA 1.675 59.875 58.200 -0.000 0.000 1.069 49 S CB -0.216 62.986 63.200 0.003 0.000 1.006 49 S HN 0.591 nan 8.310 nan 0.000 0.423 50 S N 0.770 116.463 115.700 -0.011 0.000 2.541 50 S HA 0.743 5.217 4.470 0.008 0.000 0.283 50 S C 1.028 175.614 174.600 -0.024 0.000 1.196 50 S CA -0.333 57.856 58.200 -0.017 0.000 1.062 50 S CB 1.597 64.790 63.200 -0.013 0.000 1.009 50 S HN 0.424 nan 8.310 nan 0.000 0.502 51 A N 2.638 125.439 122.820 -0.033 0.000 2.009 51 A HA -0.193 4.132 4.320 0.008 0.000 0.222 51 A C 2.380 179.947 177.584 -0.029 0.000 1.175 51 A CA 2.495 54.508 52.037 -0.039 0.000 0.651 51 A CB -1.685 17.288 19.000 -0.045 0.000 0.815 51 A HN 1.402 nan 8.150 nan 0.000 0.459 52 S N -0.296 115.392 115.700 -0.021 0.000 2.406 52 S HA 0.148 4.622 4.470 0.008 0.000 0.228 52 S C 2.051 176.644 174.600 -0.012 0.000 1.020 52 S CA 1.235 59.426 58.200 -0.014 0.000 0.965 52 S CB -0.650 62.543 63.200 -0.011 0.000 0.798 52 S HN 0.955 nan 8.310 nan 0.000 0.488 53 A N 2.892 125.705 122.820 -0.012 0.000 1.835 53 A HA 0.060 4.384 4.320 0.008 0.000 0.215 53 A C 2.248 179.827 177.584 -0.008 0.000 1.199 53 A CA 1.602 53.635 52.037 -0.007 0.000 0.615 53 A CB -1.043 17.954 19.000 -0.005 0.000 0.838 53 A HN 0.580 nan 8.150 nan 0.000 0.444 54 I N -0.991 119.569 120.570 -0.018 0.000 2.151 54 I HA -0.324 3.850 4.170 0.008 0.000 0.243 54 I C 2.662 178.765 176.117 -0.022 0.000 1.080 54 I CA 1.537 62.821 61.300 -0.028 0.000 1.339 54 I CB -0.622 37.346 38.000 -0.053 0.000 1.039 54 I HN 0.241 nan 8.210 nan 0.000 0.409 55 M N 0.807 120.394 119.600 -0.021 0.000 2.108 55 M HA -0.058 4.427 4.480 0.008 0.000 0.261 55 M C 1.609 177.906 176.300 -0.005 0.000 1.066 55 M CA 1.322 56.615 55.300 -0.013 0.000 1.107 55 M CB -1.544 31.050 32.600 -0.010 0.000 1.356 55 M HN 0.286 nan 8.290 nan 0.000 0.406 56 G N 0.857 109.653 108.800 -0.005 0.000 3.714 56 G HA2 0.285 4.250 3.960 0.008 0.000 0.276 56 G HA3 0.285 4.250 3.960 0.008 0.000 0.276 56 G C -0.532 174.367 174.900 -0.002 0.000 1.058 56 G CA -0.332 44.766 45.100 -0.003 0.000 1.700 56 G HN 0.497 nan 8.290 nan 0.000 0.605 57 N N 0.221 118.921 118.700 0.001 0.000 2.504 57 N HA 0.463 5.208 4.740 0.008 0.000 0.280 57 N C 0.964 176.472 175.510 -0.004 0.000 1.052 57 N CA -0.459 52.592 53.050 0.003 0.000 0.887 57 N CB 1.344 39.845 38.487 0.024 0.000 1.323 57 N HN 0.062 nan 8.380 nan 0.000 0.509 58 A N 2.991 125.796 122.820 -0.024 0.000 2.239 58 A HA -0.007 4.318 4.320 0.008 0.000 0.209 58 A C 1.936 179.485 177.584 -0.059 0.000 1.171 58 A CA 0.705 52.725 52.037 -0.029 0.000 0.768 58 A CB -0.163 18.819 19.000 -0.031 0.000 0.790 58 A HN 0.545 nan 8.150 nan 0.000 0.478 59 K N -0.343 119.988 120.400 -0.116 0.000 2.067 59 K HA 0.029 4.354 4.320 0.008 0.000 0.203 59 K C 1.953 178.557 176.600 0.007 0.000 1.048 59 K CA 1.225 57.345 56.287 -0.278 0.000 0.954 59 K CB -0.604 31.402 32.500 -0.823 0.000 0.737 59 K HN 0.310 nan 8.250 nan 0.000 0.444 60 V N 1.908 121.912 119.914 0.150 0.000 2.295 60 V HA -0.228 3.897 4.120 0.008 0.000 0.246 60 V C 2.552 178.727 176.094 0.136 0.000 1.049 60 V CA 1.808 64.234 62.300 0.210 0.000 1.024 60 V CB -0.433 31.434 31.823 0.073 0.000 0.648 60 V HN 0.351 nan 8.190 nan 0.000 0.447 61 K N 0.247 120.689 120.400 0.070 0.000 2.063 61 K HA -0.207 4.118 4.320 0.008 0.000 0.208 61 K C 2.228 178.865 176.600 0.062 0.000 1.048 61 K CA 1.626 57.943 56.287 0.050 0.000 0.928 61 K CB -0.346 32.168 32.500 0.023 0.000 0.713 61 K HN 0.434 nan 8.250 nan 0.000 0.442 62 A N 0.684 123.541 122.820 0.060 0.000 1.858 62 A HA -0.227 4.098 4.320 0.008 0.000 0.216 62 A C 2.088 179.756 177.584 0.139 0.000 1.190 62 A CA 1.653 53.731 52.037 0.068 0.000 0.617 62 A CB -1.001 18.013 19.000 0.023 0.000 0.827 62 A HN 0.530 nan 8.150 nan 0.000 0.443 63 H N -0.391 118.749 119.070 0.116 0.000 2.521 63 H HA -0.067 4.493 4.556 0.008 0.000 0.286 63 H C 2.189 177.610 175.328 0.155 0.000 1.034 63 H CA 0.905 57.067 56.048 0.190 0.000 1.278 63 H CB -0.151 29.818 29.762 0.345 0.000 1.386 63 H HN 0.483 nan 8.280 nan 0.000 0.567 64 G N 0.956 109.820 108.800 0.107 0.000 2.491 64 G HA2 -0.286 3.679 3.960 0.008 0.000 0.218 64 G HA3 -0.286 3.679 3.960 0.008 0.000 0.218 64 G C 1.814 176.726 174.900 0.019 0.000 1.180 64 G CA 0.596 45.727 45.100 0.052 0.000 0.774 64 G HN 0.311 nan 8.290 nan 0.000 0.562 65 K N 0.465 120.883 120.400 0.029 0.000 2.097 65 K HA -0.059 4.265 4.320 0.008 0.000 0.206 65 K C 2.670 179.293 176.600 0.039 0.000 1.049 65 K CA 1.215 57.529 56.287 0.044 0.000 0.933 65 K CB -0.083 32.444 32.500 0.045 0.000 0.717 65 K HN 0.316 nan 8.250 nan 0.000 0.442 66 K N 0.412 120.799 120.400 -0.022 0.000 1.973 66 K HA -0.119 4.206 4.320 0.008 0.000 0.212 66 K C 2.027 178.617 176.600 -0.016 0.000 1.047 66 K CA 1.491 57.757 56.287 -0.034 0.000 0.937 66 K CB -0.577 31.860 32.500 -0.106 0.000 0.721 66 K HN -0.086 nan 8.250 nan 0.000 0.440 67 V N 2.123 121.961 119.914 -0.127 0.000 2.546 67 V HA -0.242 3.883 4.120 0.008 0.000 0.254 67 V C 2.240 178.423 176.094 0.148 0.000 1.076 67 V CA 1.602 63.911 62.300 0.015 0.000 1.087 67 V CB -0.508 31.315 31.823 -0.001 0.000 0.674 67 V HN 0.305 nan 8.190 nan 0.000 0.470 68 I N 0.391 121.048 120.570 0.145 0.000 2.333 68 I HA -0.174 4.001 4.170 0.008 0.000 0.246 68 I C 2.744 179.049 176.117 0.313 0.000 1.106 68 I CA 1.708 63.172 61.300 0.274 0.000 1.411 68 I CB -0.609 37.543 38.000 0.253 0.000 1.082 68 I HN 0.507 nan 8.210 nan 0.000 0.420 69 T N -0.174 114.501 114.554 0.201 0.000 2.699 69 T HA -0.211 4.144 4.350 0.008 0.000 0.268 69 T C 1.987 176.780 174.700 0.154 0.000 1.036 69 T CA 1.225 63.425 62.100 0.166 0.000 1.147 69 T CB -0.634 68.296 68.868 0.104 0.000 0.862 69 T HN 0.341 nan 8.240 nan 0.000 0.446 70 A N 1.017 123.938 122.820 0.169 0.000 1.877 70 A HA 0.086 4.411 4.320 0.008 0.000 0.216 70 A C 2.080 179.838 177.584 0.290 0.000 1.186 70 A CA 1.528 53.668 52.037 0.172 0.000 0.620 70 A CB -1.204 17.954 19.000 0.263 0.000 0.822 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 F N 1.373 121.447 119.950 0.206 0.000 2.126 71 F HA -0.210 4.322 4.527 0.008 0.000 0.299 71 F C 2.146 178.003 175.800 0.094 0.000 1.096 71 F CA 1.945 60.045 58.000 0.167 0.000 1.255 71 F CB -0.275 38.770 39.000 0.076 0.000 0.997 71 F HN 0.203 nan 8.300 nan 0.000 0.479 72 N N 0.730 119.539 118.700 0.181 0.000 2.036 72 N HA -0.245 4.500 4.740 0.008 0.000 0.195 72 N C 1.648 177.153 175.510 -0.008 0.000 1.037 72 N CA 1.857 54.958 53.050 0.084 0.000 0.855 72 N CB -0.893 37.734 38.487 0.234 0.000 1.033 72 N HN 0.339 nan 8.380 nan 0.000 0.423 73 D N -0.161 120.246 120.400 0.012 0.000 2.190 73 D HA -0.094 4.550 4.640 0.008 0.000 0.200 73 D C 1.799 178.068 176.300 -0.051 0.000 0.992 73 D CA 1.318 55.294 54.000 -0.039 0.000 0.854 73 D CB -0.541 40.139 40.800 -0.201 0.000 0.936 73 D HN 0.368 nan 8.370 nan 0.000 0.462 74 G N 0.072 108.835 108.800 -0.063 0.000 2.414 74 G HA2 -0.223 3.742 3.960 0.008 0.000 0.215 74 G HA3 -0.223 3.742 3.960 0.008 0.000 0.215 74 G C 1.463 176.285 174.900 -0.130 0.000 1.188 74 G CA 0.472 45.601 45.100 0.048 0.000 0.783 74 G HN 0.276 nan 8.290 nan 0.000 0.537 75 L N 1.656 122.691 121.223 -0.312 0.000 2.137 75 L HA -0.115 4.230 4.340 0.008 0.000 0.213 75 L C 2.382 179.114 176.870 -0.229 0.000 1.085 75 L CA 1.577 56.193 54.840 -0.374 0.000 0.760 75 L CB -0.784 41.010 42.059 -0.443 0.000 0.893 75 L HN 0.231 nan 8.230 nan 0.000 0.434 76 N N -1.070 117.520 118.700 -0.183 0.000 2.173 76 N HA -0.099 4.646 4.740 0.008 0.000 0.184 76 N C 0.754 176.004 175.510 -0.434 0.000 1.025 76 N CA 1.120 53.978 53.050 -0.320 0.000 0.852 76 N CB -0.528 37.705 38.487 -0.423 0.000 0.998 76 N HN 0.478 nan 8.380 nan 0.000 0.427 77 H N 0.387 119.394 119.070 -0.106 0.000 2.540 77 H HA 0.329 4.889 4.556 0.008 0.000 0.264 77 H C 1.069 176.351 175.328 -0.076 0.000 1.427 77 H CA -0.203 55.792 56.048 -0.088 0.000 1.103 77 H CB -0.363 29.336 29.762 -0.105 0.000 1.572 77 H HN 0.030 nan 8.280 nan 0.000 0.511 78 L N -0.267 120.927 121.223 -0.050 0.000 2.187 78 L HA -0.180 4.165 4.340 0.008 0.000 0.213 78 L C 1.448 178.294 176.870 -0.039 0.000 1.100 78 L CA 1.245 56.044 54.840 -0.068 0.000 0.765 78 L CB 0.031 42.023 42.059 -0.113 0.000 0.904 78 L HN 0.571 nan 8.230 nan 0.000 0.437 79 D N -0.821 119.570 120.400 -0.015 0.000 2.146 79 D HA -0.080 4.565 4.640 0.008 0.000 0.209 79 D C 2.231 178.529 176.300 -0.003 0.000 0.973 79 D CA 1.414 55.404 54.000 -0.016 0.000 0.860 79 D CB -0.043 40.759 40.800 0.004 0.000 1.015 79 D HN 0.208 nan 8.370 nan 0.000 0.465 80 S N 1.484 117.201 115.700 0.029 0.000 2.389 80 S HA -0.234 4.240 4.470 0.008 0.000 0.229 80 S C 1.784 176.399 174.600 0.026 0.000 1.048 80 S CA 0.854 59.068 58.200 0.023 0.000 1.117 80 S CB -0.567 62.648 63.200 0.026 0.000 1.020 80 S HN 0.166 nan 8.310 nan 0.000 0.430 81 L N -0.043 121.225 121.223 0.075 0.000 5.113 81 L HA -0.368 3.977 4.340 0.008 0.000 0.455 81 L C 1.481 178.470 176.870 0.197 0.000 0.993 81 L CA 2.264 57.209 54.840 0.176 0.000 0.811 81 L CB -0.741 41.353 42.059 0.058 0.000 1.410 81 L HN 0.311 nan 8.230 nan 0.000 0.942 82 K N -2.086 118.355 120.400 0.069 0.000 2.313 82 K HA 0.341 4.665 4.320 0.008 0.000 0.197 82 K C 1.675 178.312 176.600 0.062 0.000 1.061 82 K CA 0.919 57.230 56.287 0.040 0.000 0.980 82 K CB -0.287 32.170 32.500 -0.071 0.000 0.888 82 K HN 0.297 nan 8.250 nan 0.000 0.502 83 G N 0.471 109.286 108.800 0.025 0.000 3.233 83 G HA2 -0.062 3.903 3.960 0.008 0.000 0.227 83 G HA3 -0.062 3.903 3.960 0.008 0.000 0.227 83 G C 0.946 175.819 174.900 -0.045 0.000 1.175 83 G CA 0.807 45.908 45.100 0.002 0.000 0.781 83 G HN 0.401 nan 8.290 nan 0.000 0.542 84 T N -3.533 110.983 114.554 -0.064 0.000 2.987 84 T HA 0.192 4.547 4.350 0.008 0.000 0.248 84 T C 1.402 175.903 174.700 -0.332 0.000 0.997 84 T CA -0.224 61.732 62.100 -0.239 0.000 1.013 84 T CB -0.233 68.398 68.868 -0.394 0.000 1.077 84 T HN 0.008 nan 8.240 nan 0.000 0.483 85 F N 2.158 122.061 119.950 -0.079 0.000 2.725 85 F HA 0.631 5.163 4.527 0.009 0.000 0.303 85 F C 2.310 178.080 175.800 -0.049 0.000 1.167 85 F CA -0.275 57.682 58.000 -0.071 0.000 1.403 85 F CB -0.402 38.534 39.000 -0.107 0.000 1.077 85 F HN 0.295 nan 8.300 nan 0.000 0.537 86 A N -0.036 122.827 122.820 0.072 0.000 1.908 86 A HA -0.204 4.121 4.320 0.008 0.000 0.218 86 A C 2.372 179.979 177.584 0.039 0.000 1.181 86 A CA 2.327 54.394 52.037 0.049 0.000 0.627 86 A CB -0.849 18.159 19.000 0.014 0.000 0.818 86 A HN 0.364 nan 8.150 nan 0.000 0.445 87 S N -0.110 115.606 115.700 0.027 0.000 2.371 87 S HA -0.022 4.453 4.470 0.008 0.000 0.224 87 S C 1.620 176.262 174.600 0.071 0.000 1.029 87 S CA 1.119 59.335 58.200 0.028 0.000 0.978 87 S CB -0.273 62.932 63.200 0.009 0.000 0.833 87 S HN 0.337 nan 8.310 nan 0.000 0.466 88 L N 1.902 123.202 121.223 0.127 0.000 2.217 88 L HA 0.105 4.450 4.340 0.008 0.000 0.211 88 L C 2.628 179.654 176.870 0.260 0.000 1.107 88 L CA 1.153 56.143 54.840 0.250 0.000 0.783 88 L CB -1.835 40.391 42.059 0.278 0.000 0.919 88 L HN 0.395 nan 8.230 nan 0.000 0.442 89 S N 0.202 115.977 115.700 0.125 0.000 2.356 89 S HA -0.202 4.273 4.470 0.008 0.000 0.223 89 S C 1.791 176.372 174.600 -0.032 0.000 1.032 89 S CA 1.479 59.716 58.200 0.062 0.000 1.005 89 S CB 0.019 63.245 63.200 0.043 0.000 0.867 89 S HN 0.575 nan 8.310 nan 0.000 0.449 90 E N 0.785 120.962 120.200 -0.038 0.000 2.153 90 E HA -0.116 4.239 4.350 0.008 0.000 0.194 90 E C 2.142 178.688 176.600 -0.090 0.000 0.988 90 E CA 1.226 57.573 56.400 -0.088 0.000 0.811 90 E CB -0.354 29.311 29.700 -0.058 0.000 0.746 90 E HN 0.562 nan 8.360 nan 0.000 0.466 91 L N 0.246 121.455 121.223 -0.023 0.000 2.217 91 L HA -0.074 4.270 4.340 0.008 0.000 0.211 91 L C 1.399 178.177 176.870 -0.154 0.000 1.107 91 L CA 1.398 56.196 54.840 -0.069 0.000 0.783 91 L CB 0.043 42.093 42.059 -0.015 0.000 0.919 91 L HN 0.053 nan 8.230 nan 0.000 0.442 92 H N -2.414 116.634 119.070 -0.037 0.000 2.536 92 H HA 0.055 4.616 4.556 0.008 0.000 0.276 92 H C 1.180 176.420 175.328 -0.147 0.000 1.019 92 H CA 0.640 56.708 56.048 0.033 0.000 1.159 92 H CB 0.315 30.279 29.762 0.337 0.000 1.373 92 H HN 0.456 nan 8.280 nan 0.000 0.584 93 C N -0.884 118.258 119.300 -0.262 0.000 2.947 93 C HA 0.110 4.575 4.460 0.008 0.000 0.337 93 C C 0.137 175.006 174.990 -0.202 0.000 2.005 93 C CA -0.118 58.629 59.018 -0.451 0.000 2.072 93 C CB 0.246 27.497 27.740 -0.815 0.000 1.873 93 C HN 0.398 nan 8.230 nan 0.000 0.682 94 D N 1.478 121.753 120.400 -0.208 0.000 3.071 94 D HA 0.186 4.831 4.640 0.008 0.000 0.259 94 D C 0.612 176.741 176.300 -0.285 0.000 1.331 94 D CA 0.260 54.175 54.000 -0.142 0.000 0.861 94 D CB -0.149 40.605 40.800 -0.077 0.000 1.059 94 D HN 0.875 nan 8.370 nan 0.000 0.486 95 K N -1.350 118.691 120.400 -0.598 0.000 1.539 95 K HA -0.001 4.324 4.320 0.008 0.000 0.108 95 K C 0.436 176.700 176.600 -0.560 0.000 2.195 95 K CA -0.158 55.802 56.287 -0.545 0.000 0.971 95 K CB -0.390 31.957 32.500 -0.255 0.000 2.360 95 K HN 0.025 nan 8.250 nan 0.000 0.344 96 L N 0.232 121.103 121.223 -0.587 0.000 2.685 96 L HA 0.326 4.671 4.340 0.008 0.000 0.235 96 L C 0.086 176.682 176.870 -0.456 0.000 1.070 96 L CA -0.356 54.216 54.840 -0.446 0.000 0.888 96 L CB -0.013 41.811 42.059 -0.392 0.000 1.203 96 L HN 0.253 nan 8.230 nan 0.000 0.499 97 H N -0.951 117.967 119.070 -0.254 0.000 3.049 97 H HA -0.096 4.465 4.556 0.008 0.000 0.250 97 H C 0.186 175.362 175.328 -0.253 0.000 1.219 97 H CA 0.311 56.231 56.048 -0.215 0.000 1.117 97 H CB -2.242 27.405 29.762 -0.193 0.000 1.251 97 H HN 0.060 nan 8.280 nan 0.000 0.338 98 V N 1.071 120.878 119.914 -0.178 0.000 2.901 98 V HA -0.041 4.084 4.120 0.008 0.000 0.307 98 V C 1.351 177.459 176.094 0.024 0.000 1.084 98 V CA 0.505 62.686 62.300 -0.198 0.000 1.184 98 V CB 1.268 33.057 31.823 -0.056 0.000 0.941 98 V HN 0.286 nan 8.190 nan 0.000 0.493 99 D N 4.729 125.065 120.400 -0.106 0.000 2.280 99 D HA 0.232 4.877 4.640 0.008 0.000 0.243 99 D C -1.703 174.370 176.300 -0.378 0.000 1.129 99 D CA -1.835 52.071 54.000 -0.157 0.000 0.848 99 D CB 2.124 42.865 40.800 -0.098 0.000 1.107 99 D HN 0.235 nan 8.370 nan 0.000 0.471 100 P HA -0.178 nan 4.420 nan 0.000 0.219 100 P C 0.918 178.044 177.300 -0.290 0.000 1.145 100 P CA 0.956 63.696 63.100 -0.600 0.000 0.813 100 P CB 0.379 31.694 31.700 -0.641 0.000 0.771 101 E N -0.844 119.215 120.200 -0.234 0.000 2.208 101 E HA -0.086 4.269 4.350 0.008 0.000 0.193 101 E C 1.331 177.868 176.600 -0.106 0.000 0.988 101 E CA 0.786 57.115 56.400 -0.117 0.000 0.828 101 E CB -0.589 29.059 29.700 -0.088 0.000 0.763 101 E HN 0.500 nan 8.360 nan 0.000 0.478 102 N N 0.007 118.598 118.700 -0.181 0.000 2.512 102 N HA -0.070 4.675 4.740 0.008 0.000 0.183 102 N C 1.298 176.768 175.510 -0.067 0.000 1.073 102 N CA 0.372 53.348 53.050 -0.123 0.000 0.911 102 N CB -0.124 38.327 38.487 -0.059 0.000 0.964 102 N HN 0.032 nan 8.380 nan 0.000 0.447 103 F N 1.152 121.115 119.950 0.023 0.000 2.102 103 F HA -0.024 4.507 4.527 0.007 0.000 0.298 103 F C 2.417 178.212 175.800 -0.009 0.000 1.105 103 F CA 0.834 58.837 58.000 0.005 0.000 1.239 103 F CB -0.479 38.510 39.000 -0.018 0.000 0.991 103 F HN -0.100 nan 8.300 nan 0.000 0.474 104 R N -0.207 120.393 120.500 0.167 0.000 2.096 104 R HA -0.112 4.233 4.340 0.008 0.000 0.235 104 R C 2.065 178.392 176.300 0.045 0.000 1.127 104 R CA 0.754 56.906 56.100 0.085 0.000 0.968 104 R CB -0.716 29.614 30.300 0.050 0.000 0.861 104 R HN 0.169 nan 8.270 nan 0.000 0.440 105 L N -0.140 121.081 121.223 -0.004 0.000 2.109 105 L HA -0.030 4.315 4.340 0.008 0.000 0.207 105 L C 1.908 178.783 176.870 0.007 0.000 1.086 105 L CA 1.401 56.193 54.840 -0.080 0.000 0.760 105 L CB -0.370 41.530 42.059 -0.266 0.000 0.910 105 L HN 0.234 nan 8.230 nan 0.000 0.437 106 L N -1.354 119.898 121.223 0.049 0.000 2.005 106 L HA -0.126 4.219 4.340 0.008 0.000 0.207 106 L C 2.379 179.278 176.870 0.049 0.000 1.072 106 L CA 1.538 56.421 54.840 0.073 0.000 0.744 106 L CB -1.024 41.109 42.059 0.123 0.000 0.895 106 L HN 0.414 nan 8.230 nan 0.000 0.433 107 G N -0.036 108.802 108.800 0.064 0.000 2.574 107 G HA2 -0.394 3.571 3.960 0.008 0.000 0.220 107 G HA3 -0.394 3.571 3.960 0.008 0.000 0.220 107 G C 1.193 176.121 174.900 0.045 0.000 1.173 107 G CA 1.558 46.688 45.100 0.050 0.000 0.772 107 G HN 0.524 nan 8.290 nan 0.000 0.585 108 N N -0.097 118.640 118.700 0.062 0.000 2.149 108 N HA -0.096 4.649 4.740 0.008 0.000 0.188 108 N C 2.270 177.812 175.510 0.053 0.000 1.019 108 N CA 1.432 54.525 53.050 0.071 0.000 0.857 108 N CB -0.147 38.392 38.487 0.088 0.000 0.997 108 N HN 0.195 nan 8.380 nan 0.000 0.426 109 M N 0.378 120.007 119.600 0.047 0.000 2.213 109 M HA -0.058 4.427 4.480 0.008 0.000 0.263 109 M C 1.922 178.199 176.300 -0.037 0.000 1.062 109 M CA 1.143 56.452 55.300 0.014 0.000 1.105 109 M CB -0.814 31.801 32.600 0.025 0.000 1.385 109 M HN 0.232 nan 8.290 nan 0.000 0.417 110 I N -0.637 119.896 120.570 -0.061 0.000 2.252 110 I HA -0.219 3.955 4.170 0.008 0.000 0.245 110 I C 2.397 178.441 176.117 -0.121 0.000 1.102 110 I CA 0.815 62.034 61.300 -0.135 0.000 1.385 110 I CB -0.514 37.329 38.000 -0.262 0.000 1.064 110 I HN 0.013 nan 8.210 nan 0.000 0.414 111 V N 1.125 121.014 119.914 -0.041 0.000 2.270 111 V HA -0.249 3.876 4.120 0.008 0.000 0.245 111 V C 2.364 178.449 176.094 -0.016 0.000 1.043 111 V CA 1.783 64.085 62.300 0.004 0.000 1.014 111 V CB -0.355 31.547 31.823 0.131 0.000 0.645 111 V HN 0.298 nan 8.190 nan 0.000 0.447 112 I N -0.385 120.188 120.570 0.005 0.000 2.248 112 I HA -0.239 3.936 4.170 0.008 0.000 0.248 112 I C 2.336 178.423 176.117 -0.051 0.000 1.107 112 I CA 1.300 62.595 61.300 -0.008 0.000 1.373 112 I CB -0.262 37.727 38.000 -0.018 0.000 1.055 112 I HN 0.134 nan 8.210 nan 0.000 0.418 113 V N 0.410 120.276 119.914 -0.080 0.000 2.548 113 V HA -0.206 3.919 4.120 0.008 0.000 0.249 113 V C 2.229 178.225 176.094 -0.164 0.000 1.055 113 V CA 1.304 63.562 62.300 -0.070 0.000 1.065 113 V CB -0.135 31.630 31.823 -0.096 0.000 0.681 113 V HN 0.356 nan 8.190 nan 0.000 0.462 114 L N 0.159 121.199 121.223 -0.304 0.000 2.191 114 L HA -0.082 4.262 4.340 0.008 0.000 0.212 114 L C 2.112 178.564 176.870 -0.696 0.000 1.103 114 L CA 1.576 56.099 54.840 -0.530 0.000 0.769 114 L CB -0.453 41.166 42.059 -0.734 0.000 0.908 114 L HN 0.481 nan 8.230 nan 0.000 0.438 115 G N -3.206 105.274 108.800 -0.534 0.000 3.126 115 G HA2 -0.122 3.843 3.960 0.008 0.000 0.224 115 G HA3 -0.122 3.843 3.960 0.008 0.000 0.224 115 G C 1.051 175.957 174.900 0.011 0.000 1.142 115 G CA -0.204 44.722 45.100 -0.291 0.000 0.759 115 G HN 0.280 nan 8.290 nan 0.000 0.550 116 H N 0.088 119.109 119.070 -0.081 0.000 2.384 116 H HA 0.103 4.664 4.556 0.009 0.000 0.300 116 H C 2.007 177.363 175.328 0.047 0.000 1.057 116 H CA 1.122 57.171 56.048 0.001 0.000 1.370 116 H CB -0.239 29.533 29.762 0.017 0.000 1.417 116 H HN 0.430 nan 8.280 nan 0.000 0.527 117 H N -1.167 117.814 119.070 -0.149 0.000 2.423 117 H HA -0.062 4.498 4.556 0.007 0.000 0.297 117 H C 0.834 176.064 175.328 -0.162 0.000 1.075 117 H CA 1.139 57.063 56.048 -0.207 0.000 1.342 117 H CB 0.612 30.255 29.762 -0.199 0.000 1.395 117 H HN 0.234 nan 8.280 nan 0.000 0.530 118 L N -1.040 120.164 121.223 -0.031 0.000 2.817 118 L HA 0.192 4.537 4.340 0.008 0.000 0.248 118 L C 1.816 178.706 176.870 0.033 0.000 1.133 118 L CA 0.928 55.753 54.840 -0.025 0.000 0.935 118 L CB 0.178 42.200 42.059 -0.062 0.000 1.266 118 L HN 0.370 nan 8.230 nan 0.000 0.535 119 G N 0.961 109.787 108.800 0.043 0.000 2.752 119 G HA2 -0.518 3.447 3.960 0.008 0.000 0.349 119 G HA3 -0.518 3.447 3.960 0.008 0.000 0.349 119 G C 1.454 176.427 174.900 0.120 0.000 1.181 119 G CA 1.300 46.446 45.100 0.076 0.000 0.949 119 G HN 0.289 nan 8.290 nan 0.000 0.562 120 K N 0.658 121.113 120.400 0.092 0.000 2.137 120 K HA 0.170 4.495 4.320 0.008 0.000 0.202 120 K C 2.132 178.804 176.600 0.120 0.000 1.052 120 K CA 1.002 57.346 56.287 0.095 0.000 0.961 120 K CB -0.313 32.223 32.500 0.060 0.000 0.741 120 K HN 0.418 nan 8.250 nan 0.000 0.452 121 D N -0.056 120.415 120.400 0.119 0.000 2.292 121 D HA -0.189 4.456 4.640 0.008 0.000 0.205 121 D C -0.320 176.118 176.300 0.230 0.000 0.994 121 D CA 0.988 55.073 54.000 0.142 0.000 0.897 121 D CB -0.019 40.856 40.800 0.125 0.000 0.907 121 D HN 0.026 nan 8.370 nan 0.000 0.467 122 F N 0.816 120.791 119.950 0.042 0.000 2.415 122 F HA 0.274 4.805 4.527 0.007 0.000 0.348 122 F C 0.319 176.147 175.800 0.045 0.000 1.119 122 F CA -0.565 57.463 58.000 0.045 0.000 1.069 122 F CB 1.231 40.247 39.000 0.027 0.000 1.124 122 F HN -0.313 nan 8.300 nan 0.000 0.472 123 T N 3.409 117.824 114.554 -0.232 0.000 2.883 123 T HA 0.377 4.732 4.350 0.008 0.000 0.301 123 T C -2.399 172.143 174.700 -0.263 0.000 1.158 123 T CA -1.922 60.079 62.100 -0.166 0.000 1.007 123 T CB 1.848 70.680 68.868 -0.060 0.000 1.186 123 T HN 0.133 nan 8.240 nan 0.000 0.499 124 P HA -0.257 nan 4.420 nan 0.000 0.219 124 P C 1.757 178.981 177.300 -0.126 0.000 1.161 124 P CA 2.426 65.449 63.100 -0.128 0.000 0.909 124 P CB -0.316 31.348 31.700 -0.059 0.000 0.793 125 A N -0.962 121.806 122.820 -0.088 0.000 1.986 125 A HA -0.153 4.172 4.320 0.008 0.000 0.220 125 A C 2.243 179.788 177.584 -0.065 0.000 1.171 125 A CA 2.357 54.360 52.037 -0.056 0.000 0.640 125 A CB -1.425 17.557 19.000 -0.030 0.000 0.811 125 A HN 0.273 nan 8.150 nan 0.000 0.451 126 A N -0.998 121.743 122.820 -0.131 0.000 2.014 126 A HA 0.110 4.435 4.320 0.008 0.000 0.210 126 A C 2.067 179.468 177.584 -0.304 0.000 1.188 126 A CA 1.184 53.147 52.037 -0.123 0.000 0.731 126 A CB -0.371 18.582 19.000 -0.078 0.000 0.858 126 A HN 0.663 nan 8.150 nan 0.000 0.464 127 Q N 0.406 119.810 119.800 -0.661 0.000 1.967 127 Q HA -0.105 4.240 4.340 0.008 0.000 0.202 127 Q C 2.052 177.996 176.000 -0.093 0.000 0.985 127 Q CA 2.324 57.672 55.803 -0.759 0.000 0.839 127 Q CB -0.524 27.890 28.738 -0.541 0.000 0.906 127 Q HN 0.435 nan 8.270 nan 0.000 0.423 128 A N 0.796 123.582 122.820 -0.056 0.000 1.972 128 A HA -0.073 4.252 4.320 0.008 0.000 0.219 128 A C 2.376 180.001 177.584 0.068 0.000 1.169 128 A CA 1.678 53.733 52.037 0.031 0.000 0.635 128 A CB -1.200 17.803 19.000 0.004 0.000 0.810 128 A HN 0.669 nan 8.150 nan 0.000 0.446 129 A N -1.368 121.486 122.820 0.057 0.000 1.986 129 A HA -0.122 4.203 4.320 0.008 0.000 0.220 129 A C 1.949 179.581 177.584 0.080 0.000 1.171 129 A CA 1.642 53.715 52.037 0.060 0.000 0.640 129 A CB -0.682 18.354 19.000 0.060 0.000 0.811 129 A HN 0.528 nan 8.150 nan 0.000 0.451 130 F N -0.527 119.473 119.950 0.084 0.000 2.234 130 F HA -0.098 4.434 4.527 0.008 0.000 0.296 130 F C 2.761 178.626 175.800 0.107 0.000 1.089 130 F CA 1.347 59.431 58.000 0.139 0.000 1.343 130 F CB -0.022 39.144 39.000 0.277 0.000 1.040 130 F HN 0.178 nan 8.300 nan 0.000 0.498 131 Q N 0.800 120.759 119.800 0.265 0.000 2.045 131 Q HA -0.254 4.091 4.340 0.008 0.000 0.206 131 Q C 2.112 178.169 176.000 0.095 0.000 0.991 131 Q CA 1.753 57.658 55.803 0.169 0.000 0.851 131 Q CB -0.495 28.315 28.738 0.119 0.000 0.911 131 Q HN 0.386 nan 8.270 nan 0.000 0.418 132 K N -0.259 120.173 120.400 0.054 0.000 2.107 132 K HA -0.173 4.152 4.320 0.008 0.000 0.211 132 K C 2.117 178.707 176.600 -0.017 0.000 1.049 132 K CA 1.707 57.998 56.287 0.007 0.000 0.927 132 K CB -0.234 32.258 32.500 -0.013 0.000 0.714 132 K HN 0.024 nan 8.250 nan 0.000 0.452 133 V N 0.160 120.059 119.914 -0.025 0.000 2.407 133 V HA -0.161 3.963 4.120 0.008 0.000 0.245 133 V C 2.143 178.238 176.094 0.001 0.000 1.041 133 V CA 1.107 63.361 62.300 -0.078 0.000 1.040 133 V CB -0.119 31.580 31.823 -0.205 0.000 0.671 133 V HN 0.081 nan 8.190 nan 0.000 0.455 134 V N 0.750 120.746 119.914 0.137 0.000 2.233 134 V HA -0.299 3.826 4.120 0.008 0.000 0.247 134 V C 2.749 178.879 176.094 0.060 0.000 1.050 134 V CA 2.349 64.757 62.300 0.180 0.000 1.010 134 V CB -1.159 30.784 31.823 0.199 0.000 0.637 134 V HN 0.556 nan 8.190 nan 0.000 0.444 135 A N 0.124 122.971 122.820 0.045 0.000 2.076 135 A HA -0.076 4.248 4.320 0.008 0.000 0.220 135 A C 2.251 179.816 177.584 -0.031 0.000 1.160 135 A CA 1.761 53.806 52.037 0.015 0.000 0.653 135 A CB -0.927 18.086 19.000 0.021 0.000 0.801 135 A HN 0.599 nan 8.150 nan 0.000 0.455 136 G N -1.213 107.552 108.800 -0.058 0.000 2.551 136 G HA2 0.089 4.054 3.960 0.008 0.000 0.216 136 G HA3 0.089 4.054 3.960 0.008 0.000 0.216 136 G C 1.333 176.124 174.900 -0.183 0.000 1.137 136 G CA 0.962 45.998 45.100 -0.105 0.000 0.798 136 G HN 0.295 nan 8.290 nan 0.000 0.536 137 V N 1.300 121.084 119.914 -0.217 0.000 2.488 137 V HA -0.007 4.118 4.120 0.008 0.000 0.246 137 V C 3.230 179.075 176.094 -0.416 0.000 1.046 137 V CA 1.694 63.732 62.300 -0.438 0.000 1.053 137 V CB -0.417 31.187 31.823 -0.365 0.000 0.679 137 V HN 0.410 nan 8.190 nan 0.000 0.458 138 A N 0.205 122.906 122.820 -0.198 0.000 1.933 138 A HA -0.200 4.125 4.320 0.008 0.000 0.218 138 A C 2.185 179.711 177.584 -0.097 0.000 1.175 138 A CA 2.315 54.293 52.037 -0.099 0.000 0.628 138 A CB -0.807 18.236 19.000 0.071 0.000 0.814 138 A HN 0.521 nan 8.150 nan 0.000 0.444 139 T N -0.725 113.772 114.554 -0.094 0.000 3.194 139 T HA 0.416 4.770 4.350 0.008 0.000 0.251 139 T C 1.369 176.014 174.700 -0.091 0.000 1.132 139 T CA 0.745 62.813 62.100 -0.053 0.000 1.028 139 T CB 0.204 69.048 68.868 -0.041 0.000 0.976 139 T HN 0.549 nan 8.240 nan 0.000 0.535 140 A N 0.772 123.476 122.820 -0.194 0.000 2.074 140 A HA 0.439 4.764 4.320 0.008 0.000 0.200 140 A C 1.765 179.255 177.584 -0.156 0.000 1.335 140 A CA -0.100 51.834 52.037 -0.170 0.000 0.922 140 A CB -0.067 18.773 19.000 -0.265 0.000 0.972 140 A HN 0.444 nan 8.150 nan 0.000 0.475 141 L N -0.744 120.254 121.223 -0.375 0.000 2.554 141 L HA 0.190 4.535 4.340 0.008 0.000 0.226 141 L C 1.917 178.776 176.870 -0.019 0.000 1.137 141 L CA 0.814 55.402 54.840 -0.420 0.000 0.863 141 L CB 0.021 41.348 42.059 -1.220 0.000 0.985 141 L HN 0.360 nan 8.230 nan 0.000 0.451 142 A N -1.979 120.928 122.820 0.146 0.000 2.503 142 A HA 0.064 4.389 4.320 0.008 0.000 0.263 142 A C 1.532 179.360 177.584 0.407 0.000 1.258 142 A CA -0.171 52.171 52.037 0.508 0.000 0.936 142 A CB -0.444 18.746 19.000 0.317 0.000 1.070 142 A HN 0.280 nan 8.150 nan 0.000 0.522 143 H N 0.531 119.662 119.070 0.102 0.000 2.470 143 H HA 0.139 4.700 4.556 0.008 0.000 0.289 143 H C 1.439 176.603 175.328 -0.273 0.000 1.033 143 H CA 1.440 57.458 56.048 -0.051 0.000 1.331 143 H CB 0.361 30.108 29.762 -0.025 0.000 1.414 143 H HN 0.183 nan 8.280 nan 0.000 0.545 144 K N -0.199 120.099 120.400 -0.169 0.000 2.404 144 K HA -0.027 4.298 4.320 0.008 0.000 0.194 144 K C 1.102 177.551 176.600 -0.252 0.000 1.023 144 K CA 0.047 56.169 56.287 -0.276 0.000 1.094 144 K CB -0.034 32.377 32.500 -0.148 0.000 0.841 144 K HN 0.405 nan 8.250 nan 0.000 0.523 145 Y N 1.210 121.377 120.300 -0.221 0.000 2.365 145 Y HA -0.217 4.338 4.550 0.009 0.000 0.287 145 Y C 1.342 177.291 175.900 0.081 0.000 1.162 145 Y CA 1.016 59.121 58.100 0.009 0.000 1.260 145 Y CB -0.010 38.562 38.460 0.186 0.000 0.976 145 Y HN 0.207 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.561 4.556 0.008 0.000 0.296 146 H CA 0.000 56.069 56.048 0.035 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496