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 3nqn_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSAEQSFTLR HPHGQAAALA FVREPAAALA GVRFLRGLDS DGEQVWGELL DATA SEQUENCE VTVPLLGEVD LPFRSEIVRT PQGAELRPLT LTGERAWVAV SGQATAAEGG DATA SEQUENCE EXAFAFQFQA HLAXXXXEGW GGAAFEKXVQ AAAGRTLERV AKALPEGLAA DATA SEQUENCE GLPPA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.816 176.870 -0.091 0.000 1.165 3 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 3 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 4 S N -0.033 115.638 115.700 -0.048 0.000 2.569 4 S HA 0.947 5.416 4.470 -0.001 0.000 0.280 4 S C -0.703 173.913 174.600 0.027 0.000 1.111 4 S CA -0.072 58.124 58.200 -0.006 0.000 0.887 4 S CB 3.275 66.469 63.200 -0.010 0.000 1.095 4 S HN 0.236 nan 8.310 nan 0.000 0.476 5 A N 1.183 124.063 122.820 0.100 0.000 2.549 5 A HA 0.870 5.189 4.320 -0.001 0.000 0.297 5 A C -1.370 176.352 177.584 0.229 0.000 1.061 5 A CA -0.677 51.431 52.037 0.119 0.000 0.690 5 A CB 1.686 20.717 19.000 0.051 0.000 1.287 5 A HN 0.772 nan 8.150 nan 0.000 0.402 6 E N -0.031 120.281 120.200 0.187 0.000 2.367 6 E HA 0.682 5.031 4.350 -0.001 0.000 0.273 6 E C -1.096 175.642 176.600 0.230 0.000 0.903 6 E CA -0.437 56.088 56.400 0.208 0.000 0.764 6 E CB 2.197 31.971 29.700 0.124 0.000 1.252 6 E HN 0.567 nan 8.360 nan 0.000 0.446 7 Q N 0.516 120.494 119.800 0.297 0.000 2.320 7 Q HA 0.701 5.040 4.340 -0.001 0.000 0.272 7 Q C -1.771 174.464 176.000 0.392 0.000 1.023 7 Q CA -0.427 55.583 55.803 0.344 0.000 0.855 7 Q CB 2.066 31.048 28.738 0.406 0.000 1.367 7 Q HN 0.431 nan 8.270 nan 0.000 0.406 8 S N 3.076 118.999 115.700 0.370 0.000 2.541 8 S HA 0.954 5.423 4.470 -0.001 0.000 0.280 8 S C -1.554 173.291 174.600 0.408 0.000 1.112 8 S CA -0.500 57.863 58.200 0.272 0.000 0.925 8 S CB 0.752 64.027 63.200 0.125 0.000 1.067 8 S HN 0.610 nan 8.310 nan 0.000 0.479 9 F N -1.231 118.840 119.950 0.202 0.000 2.807 9 F HA 0.745 5.271 4.527 -0.001 0.000 0.316 9 F C -0.790 175.155 175.800 0.242 0.000 1.162 9 F CA -1.011 57.101 58.000 0.187 0.000 0.910 9 F CB 0.693 39.796 39.000 0.172 0.000 1.314 9 F HN 0.498 nan 8.300 nan 0.000 0.454 10 T N 0.369 115.133 114.554 0.351 0.000 2.887 10 T HA 0.885 5.234 4.350 -0.001 0.000 0.288 10 T C -1.181 173.735 174.700 0.360 0.000 1.021 10 T CA -0.793 61.459 62.100 0.253 0.000 1.000 10 T CB 2.008 70.953 68.868 0.128 0.000 1.034 10 T HN 0.885 nan 8.240 nan 0.000 0.467 11 L N 0.783 122.202 121.223 0.327 0.000 2.506 11 L HA 0.598 4.938 4.340 -0.001 0.000 0.257 11 L C -0.689 176.284 176.870 0.172 0.000 0.964 11 L CA -1.178 53.823 54.840 0.268 0.000 0.836 11 L CB 2.707 44.980 42.059 0.357 0.000 1.384 11 L HN 0.546 nan 8.230 nan 0.000 0.410 12 R N 0.876 121.431 120.500 0.092 0.000 2.312 12 R HA 0.345 4.684 4.340 -0.001 0.000 0.311 12 R C -0.406 175.902 176.300 0.013 0.000 1.004 12 R CA -0.572 55.563 56.100 0.058 0.000 0.902 12 R CB 0.534 30.857 30.300 0.037 0.000 1.073 12 R HN 0.345 nan 8.270 nan 0.000 0.457 13 H N 5.058 124.089 119.070 -0.066 0.000 2.742 13 H HA 0.141 4.696 4.556 -0.001 0.000 0.302 13 H C -1.721 173.535 175.328 -0.120 0.000 1.069 13 H CA -2.312 53.642 56.048 -0.158 0.000 1.446 13 H CB 1.548 31.212 29.762 -0.163 0.000 1.462 13 H HN 0.382 nan 8.280 nan 0.000 0.499 14 P HA -0.084 nan 4.420 nan 0.000 0.223 14 P C 0.316 177.741 177.300 0.209 0.000 1.144 14 P CA 1.398 64.483 63.100 -0.025 0.000 0.783 14 P CB 0.065 31.655 31.700 -0.184 0.000 0.771 15 H N -2.014 117.266 119.070 0.349 0.000 2.551 15 H HA 0.370 4.925 4.556 -0.002 0.000 0.271 15 H C 1.161 176.518 175.328 0.049 0.000 0.984 15 H CA -0.258 55.896 56.048 0.177 0.000 1.164 15 H CB 0.233 30.109 29.762 0.189 0.000 1.437 15 H HN 0.123 nan 8.280 nan 0.000 0.550 16 G N 1.026 109.915 108.800 0.149 0.000 2.610 16 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.304 16 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.304 16 G C 0.277 175.157 174.900 -0.033 0.000 1.309 16 G CA 0.049 45.176 45.100 0.046 0.000 0.906 16 G HN 0.361 nan 8.290 nan 0.000 0.521 17 Q N -0.505 119.280 119.800 -0.025 0.000 2.016 17 Q HA 0.067 4.406 4.340 -0.001 0.000 0.200 17 Q C 3.080 179.045 176.000 -0.058 0.000 0.978 17 Q CA 2.778 58.559 55.803 -0.038 0.000 0.833 17 Q CB -0.440 28.285 28.738 -0.021 0.000 0.895 17 Q HN 1.449 nan 8.270 nan 0.000 0.427 18 A N 0.828 123.620 122.820 -0.046 0.000 1.917 18 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 18 A C 2.287 179.830 177.584 -0.067 0.000 1.182 18 A CA 2.020 54.033 52.037 -0.040 0.000 0.633 18 A CB -1.153 17.833 19.000 -0.023 0.000 0.819 18 A HN 0.591 nan 8.150 nan 0.000 0.448 19 A N -0.412 122.328 122.820 -0.134 0.000 1.898 19 A HA 0.202 4.521 4.320 -0.001 0.000 0.216 19 A C 2.502 179.852 177.584 -0.390 0.000 1.181 19 A CA 2.010 53.896 52.037 -0.252 0.000 0.620 19 A CB -0.971 17.822 19.000 -0.344 0.000 0.819 19 A HN 1.079 nan 8.150 nan 0.000 0.442 20 A N -0.311 122.266 122.820 -0.405 0.000 1.902 20 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 20 A C 2.181 179.803 177.584 0.063 0.000 1.181 20 A CA 1.431 53.383 52.037 -0.142 0.000 0.623 20 A CB -0.592 18.381 19.000 -0.043 0.000 0.818 20 A HN 0.464 nan 8.150 nan 0.000 0.443 21 L N -0.801 120.426 121.223 0.006 0.000 2.012 21 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 21 L C 3.120 180.030 176.870 0.065 0.000 1.073 21 L CA 1.220 56.077 54.840 0.027 0.000 0.748 21 L CB -0.455 41.604 42.059 -0.001 0.000 0.891 21 L HN 0.462 nan 8.230 nan 0.000 0.431 22 A N -0.572 122.287 122.820 0.064 0.000 1.902 22 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 22 A C 2.139 179.815 177.584 0.155 0.000 1.181 22 A CA 1.550 53.640 52.037 0.087 0.000 0.623 22 A CB -0.834 18.210 19.000 0.074 0.000 0.818 22 A HN 0.432 nan 8.150 nan 0.000 0.443 23 F N 1.216 121.205 119.950 0.064 0.000 2.102 23 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 23 F C 2.273 178.169 175.800 0.161 0.000 1.105 23 F CA 2.306 60.394 58.000 0.147 0.000 1.239 23 F CB -0.216 38.941 39.000 0.262 0.000 0.991 23 F HN 0.120 nan 8.300 nan 0.000 0.474 24 V N -1.293 118.785 119.914 0.273 0.000 2.809 24 V HA -0.073 4.047 4.120 -0.001 0.000 0.256 24 V C 2.023 178.152 176.094 0.058 0.000 1.080 24 V CA 1.588 63.990 62.300 0.171 0.000 1.102 24 V CB -0.903 31.024 31.823 0.173 0.000 0.705 24 V HN 0.327 nan 8.190 nan 0.000 0.475 25 R N 0.700 121.226 120.500 0.043 0.000 2.276 25 R HA 0.201 4.541 4.340 -0.001 0.000 0.196 25 R C 0.562 176.866 176.300 0.006 0.000 0.961 25 R CA 0.440 56.554 56.100 0.023 0.000 1.024 25 R CB 0.183 30.498 30.300 0.025 0.000 0.940 25 R HN 0.591 nan 8.270 nan 0.000 0.480 26 E N 1.088 121.275 120.200 -0.022 0.000 2.141 26 E HA 0.156 4.505 4.350 -0.001 0.000 0.259 26 E C -1.977 174.571 176.600 -0.086 0.000 0.883 26 E CA -2.771 53.606 56.400 -0.037 0.000 0.744 26 E CB 1.304 30.991 29.700 -0.022 0.000 1.150 26 E HN -0.193 nan 8.360 nan 0.000 0.420 27 P HA -0.216 nan 4.420 nan 0.000 0.216 27 P C 0.885 178.129 177.300 -0.093 0.000 1.150 27 P CA 1.429 64.494 63.100 -0.058 0.000 0.837 27 P CB 0.198 31.885 31.700 -0.022 0.000 0.786 28 A N -0.067 122.703 122.820 -0.083 0.000 2.019 28 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 28 A C 2.357 179.891 177.584 -0.082 0.000 1.164 28 A CA 1.969 53.960 52.037 -0.076 0.000 0.644 28 A CB -1.225 17.742 19.000 -0.055 0.000 0.805 28 A HN 0.276 nan 8.150 nan 0.000 0.449 29 A N -0.357 122.386 122.820 -0.129 0.000 1.850 29 A HA 0.390 4.709 4.320 -0.001 0.000 0.212 29 A C 2.502 179.823 177.584 -0.437 0.000 1.208 29 A CA 1.451 53.384 52.037 -0.172 0.000 0.609 29 A CB -1.158 17.757 19.000 -0.141 0.000 0.860 29 A HN 0.976 nan 8.150 nan 0.000 0.448 30 A N -0.296 122.083 122.820 -0.734 0.000 1.908 30 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 30 A C 1.831 179.260 177.584 -0.258 0.000 1.181 30 A CA 1.544 53.080 52.037 -0.835 0.000 0.627 30 A CB -0.554 18.177 19.000 -0.448 0.000 0.818 30 A HN 0.455 nan 8.150 nan 0.000 0.445 31 L N -1.011 120.121 121.223 -0.153 0.000 2.700 31 L HA 0.209 4.548 4.340 -0.001 0.000 0.234 31 L C 2.446 179.280 176.870 -0.061 0.000 1.156 31 L CA 0.263 55.058 54.840 -0.075 0.000 0.946 31 L CB -0.217 41.819 42.059 -0.039 0.000 1.216 31 L HN 0.374 nan 8.230 nan 0.000 0.493 32 A N 0.938 123.725 122.820 -0.055 0.000 1.917 32 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 32 A C 2.087 179.650 177.584 -0.035 0.000 1.182 32 A CA 2.107 54.125 52.037 -0.032 0.000 0.633 32 A CB -0.730 18.270 19.000 -0.000 0.000 0.819 32 A HN 0.450 nan 8.150 nan 0.000 0.448 33 G N -1.421 107.361 108.800 -0.030 0.000 3.393 33 G HA2 0.414 4.373 3.960 -0.001 0.000 0.255 33 G HA3 0.414 4.373 3.960 -0.001 0.000 0.255 33 G C 0.079 174.927 174.900 -0.086 0.000 1.097 33 G CA 0.111 45.180 45.100 -0.052 0.000 0.780 33 G HN 0.225 nan 8.290 nan 0.000 0.540 34 V N 1.135 120.998 119.914 -0.086 0.000 2.572 34 V HA 0.289 4.408 4.120 -0.001 0.000 0.291 34 V C 0.550 176.555 176.094 -0.147 0.000 1.039 34 V CA -0.173 62.062 62.300 -0.109 0.000 1.055 34 V CB 0.827 32.594 31.823 -0.093 0.000 0.969 34 V HN 0.313 nan 8.190 nan 0.000 0.482 35 R N 3.105 123.470 120.500 -0.226 0.000 2.674 35 R HA 0.586 4.925 4.340 -0.001 0.000 0.266 35 R C -0.111 175.995 176.300 -0.323 0.000 1.016 35 R CA -0.661 55.159 56.100 -0.466 0.000 1.062 35 R CB 0.561 30.298 30.300 -0.938 0.000 1.142 35 R HN 0.567 nan 8.270 nan 0.000 0.517 36 F N -1.344 118.579 119.950 -0.045 0.000 2.840 36 F HA -0.221 4.305 4.527 -0.002 0.000 0.310 36 F C -0.353 175.442 175.800 -0.009 0.000 0.688 36 F CA 0.108 58.082 58.000 -0.045 0.000 1.286 36 F CB -1.587 37.358 39.000 -0.091 0.000 1.612 36 F HN 0.319 nan 8.300 nan 0.000 0.335 37 L N 0.892 122.186 121.223 0.119 0.000 2.387 37 L HA 0.361 4.700 4.340 -0.001 0.000 0.259 37 L C 0.808 177.761 176.870 0.140 0.000 1.050 37 L CA -0.253 54.699 54.840 0.187 0.000 0.922 37 L CB 1.216 43.395 42.059 0.200 0.000 1.280 37 L HN 0.082 nan 8.230 nan 0.000 0.449 38 R N 1.421 122.005 120.500 0.140 0.000 2.539 38 R HA 0.356 4.695 4.340 -0.001 0.000 0.275 38 R C 1.066 177.407 176.300 0.068 0.000 1.077 38 R CA 0.861 57.010 56.100 0.081 0.000 1.097 38 R CB 0.895 31.243 30.300 0.080 0.000 1.018 38 R HN 0.741 nan 8.270 nan 0.000 0.483 39 G N 2.961 111.777 108.800 0.026 0.000 2.198 39 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 39 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 39 G C -0.180 174.683 174.900 -0.061 0.000 1.025 39 G CA 0.126 45.229 45.100 0.005 0.000 0.769 39 G HN 0.464 nan 8.290 nan 0.000 0.507 40 L N 0.557 121.740 121.223 -0.067 0.000 2.540 40 L HA 0.594 4.933 4.340 -0.001 0.000 0.276 40 L C 0.212 176.901 176.870 -0.301 0.000 1.212 40 L CA 0.573 55.328 54.840 -0.142 0.000 0.893 40 L CB 0.890 42.923 42.059 -0.042 0.000 1.138 40 L HN 0.345 nan 8.230 nan 0.000 0.491 41 D N 1.694 121.717 120.400 -0.628 0.000 2.639 41 D HA 0.670 5.309 4.640 -0.001 0.000 0.271 41 D C -1.774 173.752 176.300 -1.290 0.000 1.254 41 D CA -0.243 53.267 54.000 -0.817 0.000 0.810 41 D CB 2.080 42.443 40.800 -0.728 0.000 1.351 41 D HN 0.482 nan 8.370 nan 0.000 0.427 42 S N -0.402 114.720 115.700 -0.963 0.000 2.552 42 S HA 0.428 4.898 4.470 -0.001 0.000 0.272 42 S C -1.464 172.999 174.600 -0.229 0.000 1.150 42 S CA -0.507 57.274 58.200 -0.699 0.000 0.849 42 S CB 1.097 64.117 63.200 -0.301 0.000 1.113 42 S HN 0.434 nan 8.310 nan 0.000 0.458 43 D N 1.168 121.620 120.400 0.087 0.000 2.440 43 D HA 0.344 4.983 4.640 -0.001 0.000 0.216 43 D C 1.323 177.681 176.300 0.097 0.000 1.150 43 D CA 0.591 54.689 54.000 0.162 0.000 0.832 43 D CB 0.042 41.013 40.800 0.286 0.000 0.992 43 D HN 1.185 nan 8.370 nan 0.000 0.502 44 G N 0.367 109.204 108.800 0.060 0.000 2.268 44 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.240 44 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.240 44 G C 1.100 176.040 174.900 0.066 0.000 1.010 44 G CA 0.306 45.435 45.100 0.047 0.000 0.618 44 G HN 0.324 nan 8.290 nan 0.000 0.516 45 E N 0.294 120.555 120.200 0.102 0.000 2.162 45 E HA 0.164 4.514 4.350 -0.001 0.000 0.193 45 E C 1.292 177.972 176.600 0.134 0.000 0.953 45 E CA 0.883 57.344 56.400 0.101 0.000 0.849 45 E CB 0.204 29.959 29.700 0.092 0.000 0.810 45 E HN 0.729 nan 8.360 nan 0.000 0.470 46 Q N -0.017 119.914 119.800 0.218 0.000 2.451 46 Q HA 0.562 4.901 4.340 -0.001 0.000 0.281 46 Q C -1.213 174.983 176.000 0.327 0.000 1.099 46 Q CA -0.624 55.348 55.803 0.281 0.000 0.806 46 Q CB 3.416 32.337 28.738 0.305 0.000 1.419 46 Q HN -0.069 nan 8.270 nan 0.000 0.427 47 V N 1.521 121.614 119.914 0.297 0.000 2.680 47 V HA 0.836 4.956 4.120 -0.001 0.000 0.309 47 V C -2.050 174.211 176.094 0.279 0.000 1.052 47 V CA -0.336 62.043 62.300 0.131 0.000 0.908 47 V CB 1.197 33.096 31.823 0.126 0.000 1.001 47 V HN 0.847 nan 8.190 nan 0.000 0.431 48 W N 4.118 125.343 121.300 -0.124 0.000 3.075 48 W HA 0.989 5.648 4.660 -0.001 0.000 0.334 48 W C -0.383 175.726 176.519 -0.683 0.000 1.243 48 W CA -0.215 56.817 57.345 -0.522 0.000 1.170 48 W CB 0.947 30.217 29.460 -0.315 0.000 1.452 48 W HN 1.041 nan 8.180 nan 0.000 0.572 49 G N 0.157 108.425 108.800 -0.886 0.000 2.392 49 G HA2 0.477 4.436 3.960 -0.001 0.000 0.260 49 G HA3 0.477 4.436 3.960 -0.001 0.000 0.260 49 G C -1.743 173.016 174.900 -0.236 0.000 1.226 49 G CA -0.385 44.458 45.100 -0.428 0.000 0.913 49 G HN 1.081 nan 8.290 nan 0.000 0.483 50 E N -0.945 119.357 120.200 0.171 0.000 2.372 50 E HA 0.629 4.978 4.350 -0.001 0.000 0.279 50 E C -1.926 174.870 176.600 0.327 0.000 0.946 50 E CA -0.938 55.631 56.400 0.283 0.000 0.769 50 E CB 2.096 31.893 29.700 0.161 0.000 1.230 50 E HN 0.332 nan 8.360 nan 0.000 0.442 51 L N 1.331 122.733 121.223 0.297 0.000 2.334 51 L HA 0.460 4.800 4.340 -0.001 0.000 0.272 51 L C -0.369 176.580 176.870 0.131 0.000 1.020 51 L CA -0.643 54.309 54.840 0.188 0.000 0.812 51 L CB 1.225 43.361 42.059 0.129 0.000 1.264 51 L HN 0.524 nan 8.230 nan 0.000 0.439 52 L N 2.710 123.989 121.223 0.092 0.000 2.287 52 L HA 0.534 4.873 4.340 -0.001 0.000 0.287 52 L C -0.795 176.090 176.870 0.026 0.000 1.022 52 L CA -0.756 54.124 54.840 0.067 0.000 0.814 52 L CB 1.565 43.667 42.059 0.072 0.000 1.217 52 L HN 0.230 nan 8.230 nan 0.000 0.420 53 V N 2.345 122.273 119.914 0.024 0.000 2.350 53 V HA 0.263 4.383 4.120 -0.001 0.000 0.276 53 V C 0.328 176.417 176.094 -0.008 0.000 1.028 53 V CA -0.354 61.943 62.300 -0.005 0.000 0.860 53 V CB 1.540 33.363 31.823 0.001 0.000 0.990 53 V HN 0.716 nan 8.190 nan 0.000 0.453 54 T N 5.592 120.130 114.554 -0.026 0.000 2.733 54 T HA 0.558 4.907 4.350 -0.001 0.000 0.294 54 T C -0.101 174.571 174.700 -0.047 0.000 0.956 54 T CA -0.261 61.823 62.100 -0.026 0.000 0.987 54 T CB 1.107 69.960 68.868 -0.026 0.000 0.920 54 T HN 0.683 nan 8.240 nan 0.000 0.470 55 V N 2.035 121.920 119.914 -0.049 0.000 3.074 55 V HA 0.803 4.922 4.120 -0.001 0.000 0.314 55 V C -2.963 173.093 176.094 -0.064 0.000 1.117 55 V CA -3.291 58.959 62.300 -0.084 0.000 1.014 55 V CB 1.460 33.200 31.823 -0.139 0.000 1.057 55 V HN 0.438 nan 8.190 nan 0.000 0.438 56 P HA 0.419 nan 4.420 nan 0.000 0.268 56 P C 0.810 178.095 177.300 -0.024 0.000 1.205 56 P CA 0.279 63.350 63.100 -0.048 0.000 0.771 56 P CB 0.518 32.184 31.700 -0.057 0.000 0.858 57 L N -0.381 120.838 121.223 -0.006 0.000 3.417 57 L HA -0.331 4.008 4.340 -0.001 0.000 0.368 57 L C 1.693 178.577 176.870 0.023 0.000 0.810 57 L CA 1.244 56.091 54.840 0.012 0.000 3.108 57 L CB -1.654 40.419 42.059 0.024 0.000 0.687 57 L HN 0.336 nan 8.230 nan 0.000 0.756 58 L N -0.412 120.830 121.223 0.031 0.000 2.240 58 L HA 0.133 4.473 4.340 -0.001 0.000 0.211 58 L C 1.695 178.580 176.870 0.026 0.000 1.106 58 L CA 1.226 56.091 54.840 0.041 0.000 0.793 58 L CB -0.514 41.584 42.059 0.065 0.000 0.927 58 L HN 0.704 nan 8.230 nan 0.000 0.446 59 G N 0.473 109.280 108.800 0.012 0.000 2.509 59 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.259 59 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.259 59 G C -0.221 174.686 174.900 0.012 0.000 1.169 59 G CA -0.276 44.829 45.100 0.008 0.000 0.953 59 G HN 0.341 nan 8.290 nan 0.000 0.563 60 E N 0.292 120.504 120.200 0.019 0.000 2.166 60 E HA 0.413 4.762 4.350 -0.001 0.000 0.279 60 E C -0.200 176.422 176.600 0.038 0.000 1.095 60 E CA -0.253 56.163 56.400 0.027 0.000 0.888 60 E CB 1.403 31.123 29.700 0.033 0.000 1.041 60 E HN 0.430 nan 8.360 nan 0.000 0.414 61 V N 5.071 125.010 119.914 0.041 0.000 2.370 61 V HA 0.067 4.186 4.120 -0.001 0.000 0.283 61 V C 0.051 176.187 176.094 0.070 0.000 1.023 61 V CA -0.896 61.438 62.300 0.057 0.000 0.857 61 V CB 1.330 33.190 31.823 0.061 0.000 0.985 61 V HN 0.640 nan 8.190 nan 0.000 0.443 62 D N 5.378 125.826 120.400 0.081 0.000 2.264 62 D HA 0.384 5.023 4.640 -0.001 0.000 0.250 62 D C -0.828 175.548 176.300 0.127 0.000 1.113 62 D CA -0.525 53.536 54.000 0.101 0.000 0.871 62 D CB 2.320 43.176 40.800 0.094 0.000 1.167 62 D HN 0.153 nan 8.370 nan 0.000 0.447 63 L N 3.744 125.062 121.223 0.159 0.000 2.298 63 L HA 0.346 4.685 4.340 -0.001 0.000 0.284 63 L C -2.186 174.848 176.870 0.273 0.000 1.013 63 L CA -1.780 53.187 54.840 0.211 0.000 0.824 63 L CB 1.696 43.875 42.059 0.199 0.000 1.221 63 L HN 0.255 nan 8.230 nan 0.000 0.418 64 P HA 0.385 nan 4.420 nan 0.000 0.276 64 P C -1.089 176.455 177.300 0.407 0.000 1.252 64 P CA -0.302 62.943 63.100 0.241 0.000 0.802 64 P CB 1.070 32.849 31.700 0.131 0.000 1.035 65 F N -1.472 118.642 119.950 0.273 0.000 2.626 65 F HA 0.811 5.337 4.527 -0.001 0.000 0.311 65 F C -0.987 174.976 175.800 0.272 0.000 1.088 65 F CA -1.393 56.789 58.000 0.304 0.000 0.949 65 F CB 2.040 41.225 39.000 0.308 0.000 1.322 65 F HN 0.259 nan 8.300 nan 0.000 0.461 66 R N 1.883 122.602 120.500 0.365 0.000 2.515 66 R HA 0.688 5.027 4.340 -0.001 0.000 0.278 66 R C -1.924 174.588 176.300 0.353 0.000 1.107 66 R CA -0.453 55.806 56.100 0.265 0.000 0.945 66 R CB 2.226 32.579 30.300 0.088 0.000 1.219 66 R HN 0.946 nan 8.270 nan 0.000 0.434 67 S N 1.785 117.712 115.700 0.378 0.000 2.548 67 S HA 0.246 4.715 4.470 -0.001 0.000 0.286 67 S C -1.292 173.437 174.600 0.215 0.000 1.098 67 S CA -0.810 57.561 58.200 0.285 0.000 0.930 67 S CB 1.994 65.375 63.200 0.302 0.000 1.070 67 S HN 0.639 nan 8.310 nan 0.000 0.480 68 E N 2.068 122.357 120.200 0.149 0.000 2.313 68 E HA 0.313 4.662 4.350 -0.001 0.000 0.276 68 E C -0.995 175.666 176.600 0.101 0.000 1.031 68 E CA -0.373 56.095 56.400 0.114 0.000 0.857 68 E CB 0.500 30.247 29.700 0.078 0.000 1.040 68 E HN 0.492 nan 8.360 nan 0.000 0.408 69 I N 4.566 125.192 120.570 0.093 0.000 2.325 69 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 69 I C -0.633 175.513 176.117 0.047 0.000 1.019 69 I CA -0.670 60.673 61.300 0.071 0.000 1.302 69 I CB 1.326 39.366 38.000 0.068 0.000 1.401 69 I HN 0.249 nan 8.210 nan 0.000 0.485 70 V N 7.052 126.985 119.914 0.032 0.000 2.407 70 V HA 0.363 4.482 4.120 -0.001 0.000 0.291 70 V C 0.174 176.273 176.094 0.007 0.000 1.018 70 V CA -0.770 61.540 62.300 0.018 0.000 0.842 70 V CB 1.612 33.441 31.823 0.011 0.000 0.996 70 V HN 0.686 nan 8.190 nan 0.000 0.426 71 R N 3.366 123.870 120.500 0.007 0.000 2.298 71 R HA 0.554 4.893 4.340 -0.001 0.000 0.310 71 R C 0.085 176.381 176.300 -0.007 0.000 1.068 71 R CA -0.002 56.099 56.100 0.002 0.000 0.957 71 R CB 0.985 31.289 30.300 0.006 0.000 1.003 71 R HN 0.902 nan 8.270 nan 0.000 0.454 72 T N 1.219 115.764 114.554 -0.016 0.000 2.926 72 T HA 0.408 4.757 4.350 -0.001 0.000 0.289 72 T C -2.075 172.611 174.700 -0.024 0.000 1.054 72 T CA -1.874 60.213 62.100 -0.023 0.000 1.015 72 T CB 1.868 70.715 68.868 -0.036 0.000 1.167 72 T HN 0.316 nan 8.240 nan 0.000 0.526 73 P HA -0.000 nan 4.420 nan 0.000 0.218 73 P C 1.201 178.483 177.300 -0.030 0.000 1.149 73 P CA 0.942 64.028 63.100 -0.024 0.000 0.817 73 P CB 0.145 31.831 31.700 -0.023 0.000 0.785 74 Q N -1.652 118.123 119.800 -0.042 0.000 2.219 74 Q HA 0.342 4.681 4.340 -0.001 0.000 0.209 74 Q C 1.044 177.006 176.000 -0.063 0.000 0.854 74 Q CA 0.432 56.204 55.803 -0.052 0.000 0.960 74 Q CB 1.325 30.025 28.738 -0.062 0.000 1.116 74 Q HN 0.218 nan 8.270 nan 0.000 0.500 75 G N 0.288 109.056 108.800 -0.053 0.000 2.492 75 G HA2 0.480 4.439 3.960 -0.001 0.000 0.065 75 G HA3 0.480 4.439 3.960 -0.001 0.000 0.065 75 G C -1.521 173.358 174.900 -0.036 0.000 0.956 75 G CA 0.101 45.170 45.100 -0.052 0.000 1.223 75 G HN 0.330 nan 8.290 nan 0.000 0.511 76 A N -0.926 121.865 122.820 -0.048 0.000 2.586 76 A HA 0.776 5.095 4.320 -0.001 0.000 0.291 76 A C -1.511 176.045 177.584 -0.047 0.000 1.062 76 A CA -0.204 51.817 52.037 -0.028 0.000 0.666 76 A CB 1.229 20.230 19.000 0.002 0.000 1.281 76 A HN 0.652 nan 8.150 nan 0.000 0.421 77 E N -0.081 120.100 120.200 -0.031 0.000 2.369 77 E HA 0.660 5.009 4.350 -0.001 0.000 0.270 77 E C -1.422 175.177 176.600 -0.001 0.000 0.909 77 E CA -0.779 55.594 56.400 -0.045 0.000 0.775 77 E CB 2.409 32.081 29.700 -0.048 0.000 1.270 77 E HN 0.515 nan 8.360 nan 0.000 0.445 78 L N 1.968 123.190 121.223 -0.001 0.000 2.296 78 L HA 0.533 4.872 4.340 -0.001 0.000 0.286 78 L C -0.259 176.631 176.870 0.035 0.000 1.023 78 L CA -0.561 54.309 54.840 0.051 0.000 0.812 78 L CB 1.165 43.282 42.059 0.097 0.000 1.223 78 L HN 0.294 nan 8.230 nan 0.000 0.421 79 R N 4.306 124.842 120.500 0.060 0.000 2.393 79 R HA 0.409 4.748 4.340 -0.001 0.000 0.315 79 R C -2.534 173.827 176.300 0.102 0.000 0.952 79 R CA -1.788 54.348 56.100 0.060 0.000 0.842 79 R CB 1.974 32.301 30.300 0.044 0.000 1.163 79 R HN 0.312 nan 8.270 nan 0.000 0.450 80 P HA 0.077 nan 4.420 nan 0.000 0.271 80 P C -0.583 176.816 177.300 0.166 0.000 1.216 80 P CA -0.025 63.188 63.100 0.188 0.000 0.776 80 P CB 0.970 32.802 31.700 0.221 0.000 0.881 81 L N 2.043 123.364 121.223 0.163 0.000 2.343 81 L HA 0.334 4.673 4.340 -0.001 0.000 0.275 81 L C 0.904 177.762 176.870 -0.019 0.000 1.056 81 L CA -0.614 54.262 54.840 0.060 0.000 0.804 81 L CB 1.049 43.117 42.059 0.014 0.000 1.203 81 L HN 0.272 nan 8.230 nan 0.000 0.440 82 T N 3.920 118.392 114.554 -0.137 0.000 2.814 82 T HA 0.403 4.753 4.350 -0.001 0.000 0.297 82 T C 0.211 174.450 174.700 -0.768 0.000 0.956 82 T CA -0.156 61.683 62.100 -0.435 0.000 1.123 82 T CB 0.375 69.123 68.868 -0.201 0.000 0.902 82 T HN 0.257 nan 8.240 nan 0.000 0.528 83 L N 2.166 122.396 121.223 -1.655 0.000 2.335 83 L HA 0.570 4.909 4.340 -0.001 0.000 0.268 83 L C 1.328 177.565 176.870 -1.055 0.000 1.016 83 L CA -1.292 52.824 54.840 -1.206 0.000 0.805 83 L CB 1.105 42.539 42.059 -1.041 0.000 1.311 83 L HN 0.650 nan 8.230 nan 0.000 0.456 84 T N -2.671 111.544 114.554 -0.565 0.000 2.813 84 T HA 0.174 4.523 4.350 -0.001 0.000 0.297 84 T C 0.981 175.605 174.700 -0.127 0.000 1.036 84 T CA -0.077 61.859 62.100 -0.274 0.000 1.044 84 T CB 1.253 70.031 68.868 -0.150 0.000 0.993 84 T HN 0.731 nan 8.240 nan 0.000 0.535 85 G N -0.328 108.485 108.800 0.022 0.000 2.985 85 G HA2 0.072 4.031 3.960 -0.001 0.000 0.209 85 G HA3 0.072 4.031 3.960 -0.001 0.000 0.209 85 G C 1.118 176.095 174.900 0.128 0.000 1.165 85 G CA -0.214 44.980 45.100 0.157 0.000 0.776 85 G HN 0.866 nan 8.290 nan 0.000 0.541 86 E N -0.005 120.237 120.200 0.070 0.000 2.268 86 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 86 E C 1.114 177.768 176.600 0.089 0.000 0.995 86 E CA 0.517 56.953 56.400 0.060 0.000 0.836 86 E CB 0.082 29.798 29.700 0.026 0.000 0.763 86 E HN 0.621 nan 8.360 nan 0.000 0.491 87 R N -1.188 119.392 120.500 0.134 0.000 2.739 87 R HA 0.626 4.965 4.340 -0.001 0.000 0.271 87 R C -1.060 175.404 176.300 0.272 0.000 1.010 87 R CA -0.736 55.462 56.100 0.163 0.000 0.897 87 R CB 0.990 31.366 30.300 0.126 0.000 1.236 87 R HN -0.115 nan 8.270 nan 0.000 0.466 88 A N 2.326 125.288 122.820 0.237 0.000 2.531 88 A HA 0.343 4.662 4.320 -0.001 0.000 0.236 88 A C -0.417 177.383 177.584 0.361 0.000 1.062 88 A CA 0.127 52.313 52.037 0.249 0.000 0.760 88 A CB -0.083 19.003 19.000 0.144 0.000 0.995 88 A HN 0.731 nan 8.150 nan 0.000 0.501 89 W N 0.046 121.438 121.300 0.154 0.000 3.042 89 W HA 0.642 5.301 4.660 -0.002 0.000 0.342 89 W C -2.110 174.554 176.519 0.241 0.000 1.240 89 W CA -0.980 56.470 57.345 0.175 0.000 1.166 89 W CB 0.786 30.327 29.460 0.136 0.000 1.469 89 W HN 0.495 nan 8.180 nan 0.000 0.579 90 V N 1.582 121.764 119.914 0.447 0.000 2.680 90 V HA 0.696 4.815 4.120 -0.001 0.000 0.309 90 V C -0.108 176.263 176.094 0.462 0.000 1.052 90 V CA -0.886 61.589 62.300 0.293 0.000 0.908 90 V CB 1.273 33.283 31.823 0.312 0.000 1.001 90 V HN 0.743 nan 8.190 nan 0.000 0.431 91 A N 4.171 127.162 122.820 0.286 0.000 2.249 91 A HA 0.747 5.066 4.320 -0.001 0.000 0.314 91 A C -0.644 177.030 177.584 0.150 0.000 1.290 91 A CA -0.404 51.829 52.037 0.326 0.000 0.893 91 A CB 0.767 19.946 19.000 0.299 0.000 1.165 91 A HN 0.680 nan 8.150 nan 0.000 0.530 92 V N 3.636 123.598 119.914 0.081 0.000 2.347 92 V HA 0.512 4.632 4.120 -0.001 0.000 0.280 92 V C 0.273 176.293 176.094 -0.123 0.000 1.021 92 V CA -0.166 62.006 62.300 -0.212 0.000 0.847 92 V CB 1.036 32.593 31.823 -0.444 0.000 0.990 92 V HN 1.008 nan 8.190 nan 0.000 0.444 93 S N 3.242 118.821 115.700 -0.203 0.000 2.568 93 S HA 0.991 5.460 4.470 -0.001 0.000 0.302 93 S C -0.168 174.342 174.600 -0.149 0.000 1.082 93 S CA -0.477 57.659 58.200 -0.107 0.000 1.009 93 S CB 2.324 65.482 63.200 -0.071 0.000 1.069 93 S HN 1.170 nan 8.310 nan 0.000 0.500 94 G N 0.438 109.132 108.800 -0.178 0.000 2.732 94 G HA2 0.580 4.539 3.960 -0.001 0.000 0.296 94 G HA3 0.580 4.539 3.960 -0.001 0.000 0.296 94 G C -2.315 172.364 174.900 -0.368 0.000 1.448 94 G CA -0.834 43.984 45.100 -0.470 0.000 0.911 94 G HN 0.614 nan 8.290 nan 0.000 0.528 95 Q N -0.730 118.794 119.800 -0.459 0.000 2.347 95 Q HA 0.807 5.146 4.340 -0.001 0.000 0.271 95 Q C -0.468 175.322 176.000 -0.349 0.000 1.064 95 Q CA -0.501 55.123 55.803 -0.299 0.000 0.800 95 Q CB 2.638 31.245 28.738 -0.219 0.000 1.304 95 Q HN 1.150 nan 8.270 nan 0.000 0.438 96 A N 1.049 123.698 122.820 -0.286 0.000 2.422 96 A HA 0.899 5.218 4.320 -0.001 0.000 0.302 96 A C -0.831 176.555 177.584 -0.331 0.000 1.041 96 A CA -0.623 51.161 52.037 -0.423 0.000 0.708 96 A CB 1.381 20.183 19.000 -0.330 0.000 1.257 96 A HN 0.709 nan 8.150 nan 0.000 0.414 97 T N -0.975 113.341 114.554 -0.395 0.000 2.900 97 T HA 0.841 5.190 4.350 -0.001 0.000 0.295 97 T C -0.420 174.136 174.700 -0.240 0.000 1.044 97 T CA -0.132 61.821 62.100 -0.246 0.000 0.995 97 T CB 1.815 70.570 68.868 -0.188 0.000 1.072 97 T HN 1.945 nan 8.240 nan 0.000 0.473 98 A N 1.190 123.927 122.820 -0.138 0.000 2.343 98 A HA 0.953 5.272 4.320 -0.001 0.000 0.316 98 A C 0.043 177.588 177.584 -0.065 0.000 1.104 98 A CA -0.601 51.383 52.037 -0.089 0.000 0.768 98 A CB 1.031 20.003 19.000 -0.046 0.000 1.213 98 A HN 1.517 nan 8.150 nan 0.000 0.456 99 A N 1.279 124.069 122.820 -0.051 0.000 2.464 99 A HA 0.904 5.223 4.320 -0.001 0.000 0.268 99 A C 0.403 177.974 177.584 -0.022 0.000 1.244 99 A CA 0.129 52.143 52.037 -0.037 0.000 0.871 99 A CB -0.060 18.917 19.000 -0.039 0.000 1.400 99 A HN 1.746 nan 8.150 nan 0.000 0.455 100 E N -0.892 119.298 120.200 -0.016 0.000 2.529 100 E HA 0.400 4.749 4.350 -0.001 0.000 0.259 100 E C 1.298 177.897 176.600 -0.001 0.000 0.966 100 E CA 0.634 57.029 56.400 -0.008 0.000 0.937 100 E CB -0.784 28.912 29.700 -0.007 0.000 0.923 100 E HN 2.613 nan 8.360 nan 0.000 0.468 101 G N 1.145 109.948 108.800 0.005 0.000 2.176 101 G HA2 0.137 4.096 3.960 -0.001 0.000 0.253 101 G HA3 0.137 4.096 3.960 -0.001 0.000 0.253 101 G C 1.550 176.466 174.900 0.026 0.000 0.979 101 G CA 1.136 46.245 45.100 0.016 0.000 0.641 101 G HN 2.373 nan 8.290 nan 0.000 0.530 102 G N -0.840 107.970 108.800 0.017 0.000 2.141 102 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.231 102 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.231 102 G C 0.230 175.157 174.900 0.046 0.000 0.984 102 G CA 1.184 46.304 45.100 0.033 0.000 0.660 102 G HN 1.511 nan 8.290 nan 0.000 0.525 106 F N 0.738 120.414 119.950 -0.457 0.000 2.563 106 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 106 F C 0.517 176.004 175.800 -0.523 0.000 1.076 106 F CA -0.060 57.587 58.000 -0.588 0.000 0.921 106 F CB 2.753 41.226 39.000 -0.878 0.000 1.209 106 F HN 1.002 nan 8.300 nan 0.000 0.462 107 A N 2.821 125.450 122.820 -0.320 0.000 2.408 107 A HA 0.829 5.149 4.320 -0.001 0.000 0.295 107 A C -1.867 175.468 177.584 -0.416 0.000 1.040 107 A CA -0.456 51.463 52.037 -0.196 0.000 0.707 107 A CB 0.659 19.569 19.000 -0.151 0.000 1.235 107 A HN 0.575 nan 8.150 nan 0.000 0.418 108 F N 0.628 120.608 119.950 0.049 0.000 2.532 108 F HA 0.665 5.192 4.527 -0.001 0.000 0.321 108 F C 0.071 175.812 175.800 -0.098 0.000 1.089 108 F CA -0.298 57.667 58.000 -0.057 0.000 0.926 108 F CB 2.754 41.758 39.000 0.005 0.000 1.168 108 F HN 0.541 nan 8.300 nan 0.000 0.459 109 Q N 2.457 122.184 119.800 -0.122 0.000 2.347 109 Q HA 0.655 4.994 4.340 -0.001 0.000 0.271 109 Q C -1.692 174.106 176.000 -0.336 0.000 1.064 109 Q CA -0.529 55.219 55.803 -0.090 0.000 0.800 109 Q CB 2.617 31.334 28.738 -0.036 0.000 1.304 109 Q HN 0.437 nan 8.270 nan 0.000 0.438 110 F N 0.661 120.635 119.950 0.039 0.000 2.540 110 F HA 0.533 5.059 4.527 -0.001 0.000 0.317 110 F C -0.204 175.573 175.800 -0.039 0.000 1.104 110 F CA -0.658 57.342 58.000 -0.001 0.000 0.913 110 F CB 2.093 41.077 39.000 -0.025 0.000 1.170 110 F HN 0.272 nan 8.300 nan 0.000 0.450 111 Q N 2.028 121.891 119.800 0.105 0.000 2.304 111 Q HA 0.712 5.051 4.340 -0.001 0.000 0.270 111 Q C -1.103 174.788 176.000 -0.181 0.000 1.035 111 Q CA -1.084 54.668 55.803 -0.085 0.000 0.781 111 Q CB 2.736 31.374 28.738 -0.167 0.000 1.261 111 Q HN 0.757 nan 8.270 nan 0.000 0.444 112 A N 2.879 125.559 122.820 -0.233 0.000 2.301 112 A HA 0.432 4.751 4.320 -0.001 0.000 0.298 112 A C -0.857 176.446 177.584 -0.468 0.000 1.185 112 A CA -0.386 51.508 52.037 -0.239 0.000 0.830 112 A CB 0.372 19.296 19.000 -0.127 0.000 1.112 112 A HN 0.669 nan 8.150 nan 0.000 0.508 113 H N 3.348 122.109 119.070 -0.515 0.000 2.595 113 H HA 0.332 4.887 4.556 -0.002 0.000 0.313 113 H C -0.636 174.508 175.328 -0.308 0.000 1.023 113 H CA -0.148 55.550 56.048 -0.583 0.000 1.218 113 H CB 1.008 29.967 29.762 -1.338 0.000 1.403 113 H HN 0.532 nan 8.280 nan 0.000 0.477 114 L N 2.091 123.284 121.223 -0.050 0.000 2.399 114 L HA 0.458 4.797 4.340 -0.001 0.000 0.266 114 L C 1.015 177.945 176.870 0.101 0.000 1.114 114 L CA -0.654 54.207 54.840 0.035 0.000 0.804 114 L CB 1.043 43.116 42.059 0.024 0.000 1.146 114 L HN 0.534 nan 8.230 nan 0.000 0.451 121 G N 0.538 109.388 108.800 0.082 0.000 2.828 121 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.463 121 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.463 121 G C 0.030 175.053 174.900 0.204 0.000 1.394 121 G CA 0.050 45.225 45.100 0.125 0.000 0.862 121 G HN 0.799 nan 8.290 nan 0.000 0.540 122 W N 1.137 122.450 121.300 0.022 0.000 2.317 122 W HA -0.079 4.580 4.660 -0.001 0.000 0.318 122 W C 2.505 179.050 176.519 0.044 0.000 1.227 122 W CA 3.424 60.786 57.345 0.028 0.000 1.269 122 W CB -1.173 28.301 29.460 0.023 0.000 1.155 122 W HN 1.135 nan 8.180 nan 0.000 0.484 123 G N 0.130 109.023 108.800 0.155 0.000 2.513 123 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 123 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 123 G C 1.771 176.744 174.900 0.123 0.000 1.160 123 G CA 1.692 46.810 45.100 0.031 0.000 0.767 123 G HN 0.524 nan 8.290 nan 0.000 0.571 124 G N 0.678 109.550 108.800 0.120 0.000 2.422 124 G HA2 0.141 4.100 3.960 -0.001 0.000 0.218 124 G HA3 0.141 4.100 3.960 -0.001 0.000 0.218 124 G C 1.990 176.992 174.900 0.171 0.000 1.140 124 G CA 1.408 46.582 45.100 0.123 0.000 0.775 124 G HN 0.675 nan 8.290 nan 0.000 0.545 125 A N 1.197 124.126 122.820 0.181 0.000 1.897 125 A HA 0.375 4.694 4.320 -0.001 0.000 0.215 125 A C 2.795 180.485 177.584 0.178 0.000 1.181 125 A CA 1.982 54.118 52.037 0.165 0.000 0.620 125 A CB -0.743 18.353 19.000 0.160 0.000 0.821 125 A HN 0.677 nan 8.150 nan 0.000 0.443 126 A N -1.425 121.533 122.820 0.229 0.000 1.933 126 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 126 A C 2.028 179.683 177.584 0.118 0.000 1.175 126 A CA 1.542 53.686 52.037 0.177 0.000 0.628 126 A CB -0.682 18.418 19.000 0.168 0.000 0.814 126 A HN 0.518 nan 8.150 nan 0.000 0.444 127 F N 0.239 120.211 119.950 0.037 0.000 2.146 127 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 127 F C 2.345 178.158 175.800 0.022 0.000 1.096 127 F CA 2.002 60.014 58.000 0.019 0.000 1.275 127 F CB -0.108 38.899 39.000 0.013 0.000 1.008 127 F HN 0.429 nan 8.300 nan 0.000 0.480 128 E N 0.703 121.026 120.200 0.205 0.000 2.051 128 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 128 E C 1.346 177.967 176.600 0.036 0.000 0.991 128 E CA 0.700 57.171 56.400 0.119 0.000 0.799 128 E CB -0.194 29.570 29.700 0.108 0.000 0.748 128 E HN 0.231 nan 8.360 nan 0.000 0.449 132 Q N 0.689 120.463 119.800 -0.043 0.000 2.084 132 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 132 Q C 2.286 178.256 176.000 -0.050 0.000 0.978 132 Q CA 2.104 57.885 55.803 -0.038 0.000 0.844 132 Q CB -0.113 28.611 28.738 -0.024 0.000 0.898 132 Q HN 0.713 nan 8.270 nan 0.000 0.426 133 A N 0.939 123.727 122.820 -0.054 0.000 1.902 133 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 133 A C 2.262 179.805 177.584 -0.068 0.000 1.181 133 A CA 1.703 53.706 52.037 -0.057 0.000 0.623 133 A CB -0.708 18.259 19.000 -0.054 0.000 0.818 133 A HN 0.418 nan 8.150 nan 0.000 0.443 134 A N -0.198 122.577 122.820 -0.075 0.000 1.873 134 A HA 0.189 4.508 4.320 -0.001 0.000 0.215 134 A C 2.511 180.049 177.584 -0.076 0.000 1.186 134 A CA 2.057 54.047 52.037 -0.079 0.000 0.616 134 A CB -1.033 17.916 19.000 -0.085 0.000 0.823 134 A HN 1.063 nan 8.150 nan 0.000 0.442 135 A N -0.490 122.290 122.820 -0.067 0.000 1.933 135 A HA 0.136 4.455 4.320 -0.001 0.000 0.218 135 A C 2.381 179.916 177.584 -0.081 0.000 1.175 135 A CA 1.868 53.867 52.037 -0.063 0.000 0.628 135 A CB -1.325 17.645 19.000 -0.050 0.000 0.814 135 A HN 0.720 nan 8.150 nan 0.000 0.444 136 G N -0.625 108.129 108.800 -0.078 0.000 2.418 136 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 136 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 136 G C 1.775 176.614 174.900 -0.103 0.000 1.158 136 G CA 0.837 45.887 45.100 -0.082 0.000 0.771 136 G HN 0.548 nan 8.290 nan 0.000 0.545 137 R N -0.329 120.107 120.500 -0.106 0.000 2.092 137 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 137 R C 2.842 179.036 176.300 -0.176 0.000 1.119 137 R CA 1.553 57.575 56.100 -0.130 0.000 0.970 137 R CB -0.593 29.637 30.300 -0.116 0.000 0.864 137 R HN 0.278 nan 8.270 nan 0.000 0.440 138 T N 1.776 116.233 114.554 -0.162 0.000 2.708 138 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 138 T C 1.892 176.438 174.700 -0.257 0.000 1.037 138 T CA 1.057 63.041 62.100 -0.194 0.000 1.146 138 T CB -0.138 68.656 68.868 -0.123 0.000 0.865 138 T HN 0.129 nan 8.240 nan 0.000 0.435 139 L N 0.744 121.831 121.223 -0.226 0.000 2.046 139 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 139 L C 2.904 179.572 176.870 -0.337 0.000 1.077 139 L CA 1.212 55.871 54.840 -0.302 0.000 0.747 139 L CB -0.554 41.405 42.059 -0.167 0.000 0.896 139 L HN 0.208 nan 8.230 nan 0.000 0.432 140 E N -0.065 119.998 120.200 -0.229 0.000 2.072 140 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 140 E C 2.161 178.611 176.600 -0.250 0.000 0.985 140 E CA 0.784 57.069 56.400 -0.192 0.000 0.801 140 E CB -0.208 29.410 29.700 -0.136 0.000 0.750 140 E HN 0.372 nan 8.360 nan 0.000 0.452 141 R N 0.907 121.211 120.500 -0.328 0.000 2.083 141 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 141 R C 2.319 178.331 176.300 -0.479 0.000 1.137 141 R CA 1.465 57.287 56.100 -0.465 0.000 0.951 141 R CB -0.177 29.726 30.300 -0.661 0.000 0.851 141 R HN 0.010 nan 8.270 nan 0.000 0.434 142 V N 1.023 120.662 119.914 -0.460 0.000 2.343 142 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 142 V C 2.528 178.446 176.094 -0.293 0.000 1.051 142 V CA 1.900 64.005 62.300 -0.326 0.000 1.036 142 V CB -0.759 30.773 31.823 -0.486 0.000 0.654 142 V HN 0.535 nan 8.190 nan 0.000 0.451 143 A N -0.182 122.417 122.820 -0.369 0.000 1.873 143 A HA -0.221 4.099 4.320 -0.001 0.000 0.215 143 A C 2.281 179.838 177.584 -0.045 0.000 1.186 143 A CA 1.888 53.857 52.037 -0.114 0.000 0.616 143 A CB -0.445 18.536 19.000 -0.032 0.000 0.823 143 A HN 0.524 nan 8.150 nan 0.000 0.442 144 K N -0.408 119.935 120.400 -0.094 0.000 2.209 144 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 144 K C 1.860 178.407 176.600 -0.087 0.000 1.048 144 K CA 0.974 57.215 56.287 -0.078 0.000 0.940 144 K CB -0.201 32.245 32.500 -0.091 0.000 0.729 144 K HN 0.448 nan 8.250 nan 0.000 0.451 145 A N 0.707 123.487 122.820 -0.066 0.000 2.218 145 A HA 0.088 4.408 4.320 -0.001 0.000 0.209 145 A C 1.835 179.356 177.584 -0.106 0.000 1.168 145 A CA 0.173 52.200 52.037 -0.017 0.000 0.804 145 A CB -0.227 18.906 19.000 0.221 0.000 0.834 145 A HN 0.120 nan 8.150 nan 0.000 0.482 146 L N -0.148 120.982 121.223 -0.154 0.000 2.012 146 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 146 L C -0.504 176.081 176.870 -0.475 0.000 1.073 146 L CA 1.708 56.402 54.840 -0.243 0.000 0.748 146 L CB -1.225 40.737 42.059 -0.162 0.000 0.891 146 L HN 0.231 nan 8.230 nan 0.000 0.431 147 P HA -0.217 nan 4.420 nan 0.000 0.215 147 P C 1.359 178.386 177.300 -0.455 0.000 1.153 147 P CA 1.367 63.806 63.100 -1.102 0.000 0.853 147 P CB 0.039 31.172 31.700 -0.944 0.000 0.788 148 E N -0.458 119.568 120.200 -0.291 0.000 2.058 148 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 148 E C 2.168 178.684 176.600 -0.141 0.000 0.997 148 E CA 1.589 57.889 56.400 -0.167 0.000 0.801 148 E CB -0.944 28.687 29.700 -0.114 0.000 0.746 148 E HN 0.132 nan 8.360 nan 0.000 0.450 149 G N 0.865 109.574 108.800 -0.152 0.000 2.421 149 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 149 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 149 G C 1.502 176.352 174.900 -0.083 0.000 1.171 149 G CA 0.770 45.799 45.100 -0.119 0.000 0.775 149 G HN 0.183 nan 8.290 nan 0.000 0.543 150 L N 1.268 122.429 121.223 -0.103 0.000 2.046 150 L HA 0.062 4.402 4.340 -0.001 0.000 0.208 150 L C 3.295 180.195 176.870 0.049 0.000 1.077 150 L CA 1.733 56.567 54.840 -0.011 0.000 0.747 150 L CB -0.571 41.435 42.059 -0.088 0.000 0.896 150 L HN 0.275 nan 8.230 nan 0.000 0.432 151 A N -0.678 122.123 122.820 -0.032 0.000 1.933 151 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 151 A C 2.455 180.015 177.584 -0.040 0.000 1.175 151 A CA 1.625 53.638 52.037 -0.039 0.000 0.628 151 A CB -0.919 18.044 19.000 -0.062 0.000 0.814 151 A HN 0.390 nan 8.150 nan 0.000 0.444 152 A N -0.655 122.144 122.820 -0.035 0.000 2.070 152 A HA 0.136 4.455 4.320 -0.001 0.000 0.220 152 A C 2.160 179.749 177.584 0.008 0.000 1.159 152 A CA 1.662 53.681 52.037 -0.029 0.000 0.656 152 A CB -0.997 17.977 19.000 -0.043 0.000 0.800 152 A HN 0.752 nan 8.150 nan 0.000 0.453 153 G N -1.071 107.775 108.800 0.077 0.000 2.813 153 G HA2 0.313 4.273 3.960 -0.001 0.000 0.209 153 G HA3 0.313 4.273 3.960 -0.001 0.000 0.209 153 G C 0.544 175.546 174.900 0.170 0.000 1.150 153 G CA -0.157 45.054 45.100 0.185 0.000 0.785 153 G HN 0.402 nan 8.290 nan 0.000 0.535 154 L N 1.198 122.390 121.223 -0.052 0.000 2.399 154 L HA 0.333 4.672 4.340 -0.001 0.000 0.266 154 L C -1.828 174.897 176.870 -0.241 0.000 1.114 154 L CA -2.102 52.547 54.840 -0.318 0.000 0.804 154 L CB 1.223 43.011 42.059 -0.452 0.000 1.146 154 L HN -0.104 nan 8.230 nan 0.000 0.451 155 P HA 0.042 nan 4.420 nan 0.000 0.268 155 P C -2.107 175.074 177.300 -0.198 0.000 1.208 155 P CA -1.005 61.963 63.100 -0.220 0.000 0.777 155 P CB -0.097 31.418 31.700 -0.310 0.000 0.875 156 P HA 0.021 nan 4.420 nan 0.000 0.229 156 P C -0.933 176.324 177.300 -0.071 0.000 1.160 156 P CA 1.300 64.352 63.100 -0.080 0.000 0.777 156 P CB 0.269 31.944 31.700 -0.042 0.000 0.814 157 A N 0.000 122.786 122.820 -0.057 0.000 2.254 157 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 157 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 157 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486