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 1goa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITG WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.088 123.303 121.223 -0.012 0.000 4.150 2 L HA -0.289 4.012 4.340 -0.064 0.000 0.543 2 L C -1.019 175.838 176.870 -0.020 0.000 1.001 2 L CA 1.568 56.397 54.840 -0.020 0.000 0.703 2 L CB -0.364 41.675 42.059 -0.033 0.000 0.263 2 L HN 0.982 nan 8.230 nan 0.000 1.038 3 K N 3.197 123.583 120.400 -0.024 0.000 2.642 3 K HA 0.303 4.584 4.320 -0.064 0.000 0.214 3 K C 0.931 177.509 176.600 -0.036 0.000 1.451 3 K CA 0.520 56.791 56.287 -0.026 0.000 0.917 3 K CB -0.162 32.324 32.500 -0.024 0.000 1.779 3 K HN 0.820 nan 8.250 nan 0.000 0.447 4 Q N 0.648 120.424 119.800 -0.041 0.000 3.081 4 Q HA 0.613 4.914 4.340 -0.064 0.000 0.204 4 Q C -0.359 175.613 176.000 -0.048 0.000 1.168 4 Q CA -0.761 55.010 55.803 -0.053 0.000 0.349 4 Q CB 0.724 29.417 28.738 -0.076 0.000 5.722 4 Q HN 0.052 nan 8.270 nan 0.000 0.302 5 V N -1.190 118.700 119.914 -0.040 0.000 2.882 5 V HA 0.457 4.539 4.120 -0.064 0.000 0.295 5 V C -1.519 174.537 176.094 -0.064 0.000 1.273 5 V CA -0.954 61.348 62.300 0.003 0.000 0.949 5 V CB 1.712 33.558 31.823 0.039 0.000 1.071 5 V HN 0.598 nan 8.190 nan 0.000 0.432 6 E N 3.771 123.952 120.200 -0.032 0.000 2.166 6 E HA 0.755 5.066 4.350 -0.064 0.000 0.275 6 E C -1.124 175.322 176.600 -0.258 0.000 0.941 6 E CA -0.548 55.739 56.400 -0.188 0.000 0.784 6 E CB 2.617 32.273 29.700 -0.072 0.000 1.115 6 E HN 0.680 nan 8.360 nan 0.000 0.399 7 I N 3.551 123.820 120.570 -0.502 0.000 2.465 7 I HA 0.396 4.528 4.170 -0.064 0.000 0.291 7 I C -1.027 174.730 176.117 -0.600 0.000 1.014 7 I CA -0.762 60.323 61.300 -0.358 0.000 1.093 7 I CB 1.005 38.852 38.000 -0.256 0.000 1.267 7 I HN 0.415 nan 8.210 nan 0.000 0.431 8 F N 3.175 123.141 119.950 0.026 0.000 2.507 8 F HA 0.604 5.091 4.527 -0.066 0.000 0.325 8 F C 0.302 176.146 175.800 0.074 0.000 1.116 8 F CA -0.672 57.355 58.000 0.046 0.000 0.930 8 F CB 2.296 41.326 39.000 0.051 0.000 1.146 8 F HN 0.346 nan 8.300 nan 0.000 0.447 9 T N -0.992 113.698 114.554 0.227 0.000 2.903 9 T HA 0.739 5.051 4.350 -0.064 0.000 0.299 9 T C -1.751 173.070 174.700 0.202 0.000 1.093 9 T CA -0.621 61.596 62.100 0.194 0.000 1.002 9 T CB 2.677 71.624 68.868 0.131 0.000 1.127 9 T HN 0.495 nan 8.240 nan 0.000 0.488 10 D N -0.896 119.623 120.400 0.199 0.000 2.654 10 D HA 0.675 5.277 4.640 -0.064 0.000 0.231 10 D C -0.907 175.514 176.300 0.201 0.000 1.239 10 D CA -0.010 54.103 54.000 0.189 0.000 0.790 10 D CB 2.190 43.100 40.800 0.183 0.000 1.480 10 D HN 1.125 nan 8.370 nan 0.000 0.442 11 G N -0.072 108.831 108.800 0.171 0.000 2.746 11 G HA2 0.598 4.519 3.960 -0.064 0.000 0.297 11 G HA3 0.598 4.519 3.960 -0.064 0.000 0.297 11 G C -1.346 173.623 174.900 0.114 0.000 1.426 11 G CA -0.274 44.929 45.100 0.172 0.000 0.989 11 G HN 0.540 nan 8.290 nan 0.000 0.520 12 S N -0.785 114.971 115.700 0.093 0.000 2.588 12 S HA 0.734 5.165 4.470 -0.064 0.000 0.269 12 S C -1.429 173.192 174.600 0.036 0.000 1.157 12 S CA -0.676 57.559 58.200 0.059 0.000 0.824 12 S CB 1.683 64.924 63.200 0.067 0.000 1.126 12 S HN 1.111 nan 8.310 nan 0.000 0.464 13 C N 1.954 121.263 119.300 0.016 0.000 2.563 13 C HA 0.673 5.094 4.460 -0.064 0.000 0.314 13 C C -1.033 173.956 174.990 -0.001 0.000 1.199 13 C CA -0.635 58.381 59.018 -0.003 0.000 1.564 13 C CB 1.010 28.734 27.740 -0.026 0.000 2.173 13 C HN 0.824 nan 8.230 nan 0.000 0.485 14 L N 4.186 125.406 121.223 -0.004 0.000 2.449 14 L HA 0.564 4.866 4.340 -0.064 0.000 0.255 14 L C 0.872 177.736 176.870 -0.009 0.000 1.167 14 L CA 0.606 55.445 54.840 -0.002 0.000 1.090 14 L CB -0.820 41.239 42.059 -0.001 0.000 1.385 14 L HN 1.056 nan 8.230 nan 0.000 0.411 15 G N 1.831 110.626 108.800 -0.009 0.000 2.907 15 G HA2 -0.128 3.793 3.960 -0.064 0.000 0.686 15 G HA3 -0.128 3.793 3.960 -0.064 0.000 0.686 15 G C -0.781 174.105 174.900 -0.023 0.000 1.115 15 G CA -0.904 44.190 45.100 -0.010 0.000 0.760 15 G HN 0.539 nan 8.290 nan 0.000 0.620 16 N N 1.833 120.522 118.700 -0.018 0.000 2.540 16 N HA 0.704 5.406 4.740 -0.064 0.000 0.275 16 N C -1.868 173.637 175.510 -0.009 0.000 1.053 16 N CA -1.389 51.643 53.050 -0.029 0.000 0.876 16 N CB 1.595 40.067 38.487 -0.024 0.000 1.284 16 N HN 0.566 nan 8.380 nan 0.000 0.518 17 P HA 0.626 nan 4.420 nan 0.000 0.278 17 P C -0.050 177.207 177.300 -0.072 0.000 1.238 17 P CA -0.330 62.730 63.100 -0.066 0.000 0.794 17 P CB 1.369 33.063 31.700 -0.012 0.000 0.955 18 G N 1.282 110.012 108.800 -0.116 0.000 2.428 18 G HA2 0.456 4.378 3.960 -0.064 0.000 0.304 18 G HA3 0.456 4.378 3.960 -0.064 0.000 0.304 18 G C -3.390 171.462 174.900 -0.079 0.000 1.303 18 G CA -0.899 44.158 45.100 -0.071 0.000 0.825 18 G HN 0.352 nan 8.290 nan 0.000 0.484 19 P HA 0.449 nan 4.420 nan 0.000 0.268 19 P C 0.208 177.503 177.300 -0.009 0.000 1.205 19 P CA 0.345 63.435 63.100 -0.017 0.000 0.771 19 P CB 1.433 33.130 31.700 -0.006 0.000 0.858 20 G N 0.617 109.431 108.800 0.024 0.000 2.680 20 G HA2 0.750 4.672 3.960 -0.064 0.000 0.290 20 G HA3 0.750 4.672 3.960 -0.064 0.000 0.290 20 G C -1.123 173.836 174.900 0.098 0.000 1.355 20 G CA -0.856 44.266 45.100 0.037 0.000 0.903 20 G HN 0.676 nan 8.290 nan 0.000 0.474 21 G N -1.627 107.224 108.800 0.085 0.000 2.682 21 G HA2 0.760 4.681 3.960 -0.064 0.000 0.290 21 G HA3 0.760 4.681 3.960 -0.064 0.000 0.290 21 G C -1.621 173.342 174.900 0.104 0.000 1.425 21 G CA -0.478 44.659 45.100 0.061 0.000 0.807 21 G HN 1.384 nan 8.290 nan 0.000 0.482 22 Y N -1.884 118.498 120.300 0.136 0.000 2.638 22 Y HA 0.871 5.385 4.550 -0.059 0.000 0.339 22 Y C -0.070 175.900 175.900 0.116 0.000 1.084 22 Y CA -1.874 56.292 58.100 0.110 0.000 1.068 22 Y CB 1.652 40.172 38.460 0.099 0.000 1.294 22 Y HN 1.020 nan 8.280 nan 0.000 0.480 23 G N 0.245 109.279 108.800 0.390 0.000 2.740 23 G HA2 0.756 4.678 3.960 -0.064 0.000 0.296 23 G HA3 0.756 4.678 3.960 -0.064 0.000 0.296 23 G C -2.034 173.072 174.900 0.345 0.000 1.439 23 G CA -0.497 44.776 45.100 0.287 0.000 1.066 23 G HN 1.182 nan 8.290 nan 0.000 0.527 24 A N 1.472 124.522 122.820 0.383 0.000 2.449 24 A HA 0.852 5.134 4.320 -0.064 0.000 0.302 24 A C -1.459 176.357 177.584 0.386 0.000 1.048 24 A CA -0.547 51.698 52.037 0.348 0.000 0.708 24 A CB 1.593 20.743 19.000 0.251 0.000 1.274 24 A HN 0.641 nan 8.150 nan 0.000 0.410 25 I N 1.326 122.100 120.570 0.341 0.000 2.465 25 I HA 0.518 4.650 4.170 -0.064 0.000 0.291 25 I C -0.589 175.743 176.117 0.357 0.000 1.014 25 I CA -0.230 61.259 61.300 0.315 0.000 1.093 25 I CB 1.839 39.987 38.000 0.247 0.000 1.267 25 I HN 0.637 nan 8.210 nan 0.000 0.431 26 L N 6.446 127.847 121.223 0.297 0.000 2.381 26 L HA 0.622 4.923 4.340 -0.064 0.000 0.274 26 L C -0.812 176.169 176.870 0.185 0.000 0.988 26 L CA -0.607 54.367 54.840 0.224 0.000 0.824 26 L CB 1.142 43.357 42.059 0.261 0.000 1.263 26 L HN 0.574 nan 8.230 nan 0.000 0.410 27 R N 4.016 124.642 120.500 0.210 0.000 2.312 27 R HA 0.295 4.597 4.340 -0.064 0.000 0.310 27 R C -0.967 175.482 176.300 0.249 0.000 1.064 27 R CA -0.502 55.721 56.100 0.204 0.000 0.983 27 R CB 1.162 31.589 30.300 0.212 0.000 1.139 27 R HN 0.486 nan 8.270 nan 0.000 0.536 28 Y N 1.290 121.618 120.300 0.046 0.000 2.786 28 Y HA 0.200 4.717 4.550 -0.055 0.000 0.466 28 Y C 1.148 177.060 175.900 0.021 0.000 1.433 28 Y CA -0.420 57.695 58.100 0.026 0.000 1.983 28 Y CB 0.482 38.960 38.460 0.029 0.000 1.771 28 Y HN 0.161 nan 8.280 nan 0.000 0.667 29 R N 1.011 121.562 120.500 0.085 0.000 2.357 29 R HA 0.123 4.425 4.340 -0.064 0.000 0.330 29 R C 0.703 177.039 176.300 0.060 0.000 1.102 29 R CA 0.704 56.816 56.100 0.020 0.000 0.974 29 R CB -0.813 29.469 30.300 -0.031 0.000 1.002 29 R HN 0.942 nan 8.270 nan 0.000 0.463 30 G N 3.541 112.372 108.800 0.052 0.000 2.256 30 G HA2 -0.353 3.568 3.960 -0.064 0.000 0.279 30 G HA3 -0.353 3.568 3.960 -0.064 0.000 0.279 30 G C 0.158 175.092 174.900 0.057 0.000 0.998 30 G CA 0.923 46.050 45.100 0.046 0.000 0.720 30 G HN 0.615 nan 8.290 nan 0.000 0.521 31 R N -0.387 120.166 120.500 0.089 0.000 2.854 31 R HA 0.813 5.115 4.340 -0.064 0.000 0.271 31 R C -0.750 175.604 176.300 0.090 0.000 0.996 31 R CA -0.961 55.186 56.100 0.079 0.000 0.961 31 R CB 1.820 32.168 30.300 0.080 0.000 1.182 31 R HN 0.339 nan 8.270 nan 0.000 0.479 32 E N 1.777 122.002 120.200 0.041 0.000 2.275 32 E HA 0.291 4.602 4.350 -0.064 0.000 0.270 32 E C -1.289 175.288 176.600 -0.039 0.000 0.882 32 E CA -0.725 55.693 56.400 0.031 0.000 0.758 32 E CB 2.088 31.807 29.700 0.032 0.000 1.195 32 E HN 0.356 nan 8.360 nan 0.000 0.419 33 K N 2.398 122.754 120.400 -0.073 0.000 2.270 33 K HA 0.365 4.647 4.320 -0.064 0.000 0.255 33 K C -0.572 175.843 176.600 -0.309 0.000 0.936 33 K CA -0.510 55.628 56.287 -0.248 0.000 0.809 33 K CB 1.999 34.324 32.500 -0.291 0.000 1.131 33 K HN 0.768 nan 8.250 nan 0.000 0.427 34 T N -0.456 113.844 114.554 -0.423 0.000 2.940 34 T HA 0.755 5.067 4.350 -0.064 0.000 0.288 34 T C -0.376 173.991 174.700 -0.555 0.000 1.033 34 T CA -0.613 61.326 62.100 -0.268 0.000 1.033 34 T CB 0.650 69.459 68.868 -0.099 0.000 1.079 34 T HN 0.307 nan 8.240 nan 0.000 0.496 35 F N -0.071 119.929 119.950 0.083 0.000 2.599 35 F HA 0.776 5.291 4.527 -0.020 0.000 0.311 35 F C 0.288 176.177 175.800 0.148 0.000 1.076 35 F CA -0.850 57.233 58.000 0.137 0.000 0.937 35 F CB 2.757 41.881 39.000 0.207 0.000 1.282 35 F HN 0.746 nan 8.300 nan 0.000 0.460 36 S N 0.713 116.534 115.700 0.202 0.000 2.580 36 S HA 0.837 5.268 4.470 -0.064 0.000 0.281 36 S C -1.688 172.699 174.600 -0.356 0.000 1.129 36 S CA -0.599 57.496 58.200 -0.175 0.000 0.862 36 S CB 1.803 64.950 63.200 -0.090 0.000 1.090 36 S HN 1.096 nan 8.310 nan 0.000 0.451 37 A N 1.182 123.594 122.820 -0.681 0.000 2.599 37 A HA 0.848 5.130 4.320 -0.064 0.000 0.294 37 A C -0.555 176.817 177.584 -0.353 0.000 1.055 37 A CA -0.178 51.591 52.037 -0.446 0.000 0.683 37 A CB 1.060 19.863 19.000 -0.328 0.000 1.278 37 A HN 1.252 nan 8.150 nan 0.000 0.412 38 G N -0.185 108.462 108.800 -0.256 0.000 2.495 38 G HA2 0.637 4.558 3.960 -0.064 0.000 0.318 38 G HA3 0.637 4.558 3.960 -0.064 0.000 0.318 38 G C -1.635 173.169 174.900 -0.160 0.000 1.257 38 G CA -0.407 44.643 45.100 -0.083 0.000 0.962 38 G HN 0.531 nan 8.290 nan 0.000 0.483 39 Y N 0.630 120.905 120.300 -0.042 0.000 2.364 39 Y HA 0.342 4.854 4.550 -0.064 0.000 0.340 39 Y C 1.788 177.661 175.900 -0.044 0.000 0.975 39 Y CA -0.683 57.402 58.100 -0.026 0.000 1.089 39 Y CB 2.321 40.776 38.460 -0.008 0.000 1.192 39 Y HN 0.554 nan 8.280 nan 0.000 0.454 40 T N 1.340 115.948 114.554 0.090 0.000 2.699 40 T HA -0.197 4.115 4.350 -0.064 0.000 0.268 40 T C 0.591 175.297 174.700 0.009 0.000 1.036 40 T CA 1.531 63.652 62.100 0.035 0.000 1.147 40 T CB -0.120 68.766 68.868 0.030 0.000 0.862 40 T HN 0.486 nan 8.240 nan 0.000 0.446 41 R N -0.005 120.489 120.500 -0.011 0.000 2.523 41 R HA 0.465 4.767 4.340 -0.064 0.000 0.278 41 R C -1.116 174.954 176.300 -0.384 0.000 1.150 41 R CA -0.153 55.857 56.100 -0.150 0.000 0.987 41 R CB 1.763 32.017 30.300 -0.077 0.000 1.232 41 R HN 0.147 nan 8.270 nan 0.000 0.424 42 T N 0.591 114.816 114.554 -0.549 0.000 2.630 42 T HA 0.508 4.819 4.350 -0.064 0.000 0.300 42 T C -1.265 173.097 174.700 -0.564 0.000 1.261 42 T CA 0.092 61.769 62.100 -0.706 0.000 1.060 42 T CB 1.263 69.947 68.868 -0.307 0.000 1.670 42 T HN 0.663 nan 8.240 nan 0.000 0.473 43 T N -0.474 113.900 114.554 -0.299 0.000 2.907 43 T HA 0.494 4.806 4.350 -0.064 0.000 0.290 43 T C 0.894 175.528 174.700 -0.109 0.000 1.066 43 T CA -0.750 61.259 62.100 -0.151 0.000 1.012 43 T CB 1.480 70.321 68.868 -0.046 0.000 1.184 43 T HN 0.463 nan 8.240 nan 0.000 0.522 44 N N 1.032 119.682 118.700 -0.084 0.000 2.043 44 N HA -0.141 4.561 4.740 -0.064 0.000 0.193 44 N C 1.649 177.113 175.510 -0.076 0.000 1.037 44 N CA 1.743 54.758 53.050 -0.060 0.000 0.851 44 N CB -0.603 37.855 38.487 -0.049 0.000 1.027 44 N HN 0.677 nan 8.380 nan 0.000 0.422 45 N N 0.530 119.127 118.700 -0.172 0.000 2.094 45 N HA -0.127 4.574 4.740 -0.064 0.000 0.191 45 N C 1.825 177.279 175.510 -0.093 0.000 1.023 45 N CA 0.973 53.818 53.050 -0.342 0.000 0.857 45 N CB -0.025 37.930 38.487 -0.886 0.000 1.013 45 N HN 0.248 nan 8.380 nan 0.000 0.426 46 R N -0.002 120.446 120.500 -0.086 0.000 2.092 46 R HA 0.040 4.341 4.340 -0.064 0.000 0.231 46 R C 2.069 178.318 176.300 -0.085 0.000 1.119 46 R CA 0.931 56.992 56.100 -0.064 0.000 0.970 46 R CB -0.048 30.210 30.300 -0.070 0.000 0.864 46 R HN 0.260 nan 8.270 nan 0.000 0.440 47 M N 0.468 120.030 119.600 -0.063 0.000 2.132 47 M HA -0.104 4.337 4.480 -0.064 0.000 0.263 47 M C 1.800 178.128 176.300 0.046 0.000 1.065 47 M CA 1.658 56.957 55.300 -0.002 0.000 1.122 47 M CB -0.655 31.965 32.600 0.033 0.000 1.365 47 M HN 0.126 nan 8.290 nan 0.000 0.411 48 E N 0.341 120.574 120.200 0.055 0.000 2.110 48 E HA -0.145 4.167 4.350 -0.064 0.000 0.193 48 E C 2.180 178.810 176.600 0.049 0.000 0.988 48 E CA 0.886 57.339 56.400 0.089 0.000 0.804 48 E CB -0.079 29.700 29.700 0.132 0.000 0.745 48 E HN 0.390 nan 8.360 nan 0.000 0.458 49 L N 0.141 121.365 121.223 0.002 0.000 2.044 49 L HA -0.141 4.161 4.340 -0.064 0.000 0.205 49 L C 2.510 179.290 176.870 -0.149 0.000 1.075 49 L CA 0.826 55.595 54.840 -0.119 0.000 0.747 49 L CB -0.079 41.823 42.059 -0.261 0.000 0.903 49 L HN 0.257 nan 8.230 nan 0.000 0.435 50 M N -0.254 119.243 119.600 -0.172 0.000 2.149 50 M HA -0.191 4.251 4.480 -0.064 0.000 0.261 50 M C 2.183 178.210 176.300 -0.455 0.000 1.064 50 M CA 2.084 57.218 55.300 -0.276 0.000 1.102 50 M CB -0.336 32.112 32.600 -0.253 0.000 1.369 50 M HN 0.216 nan 8.290 nan 0.000 0.408 51 A N -0.003 122.595 122.820 -0.370 0.000 1.892 51 A HA -0.070 4.211 4.320 -0.064 0.000 0.218 51 A C 2.396 179.844 177.584 -0.225 0.000 1.188 51 A CA 2.348 54.182 52.037 -0.339 0.000 0.631 51 A CB -1.534 17.474 19.000 0.013 0.000 0.822 51 A HN 0.689 nan 8.150 nan 0.000 0.447 52 A N -0.392 122.363 122.820 -0.108 0.000 1.898 52 A HA -0.030 4.251 4.320 -0.064 0.000 0.216 52 A C 2.139 179.656 177.584 -0.112 0.000 1.181 52 A CA 1.420 53.430 52.037 -0.046 0.000 0.620 52 A CB -0.585 18.477 19.000 0.103 0.000 0.819 52 A HN 0.495 nan 8.150 nan 0.000 0.442 53 I N -0.594 119.892 120.570 -0.141 0.000 2.127 53 I HA -0.240 3.892 4.170 -0.064 0.000 0.241 53 I C 2.375 178.371 176.117 -0.202 0.000 1.075 53 I CA 1.335 62.552 61.300 -0.138 0.000 1.334 53 I CB -0.300 37.620 38.000 -0.133 0.000 1.040 53 I HN 0.159 nan 8.210 nan 0.000 0.405 54 V N 0.779 120.505 119.914 -0.313 0.000 2.407 54 V HA -0.285 3.797 4.120 -0.064 0.000 0.248 54 V C 2.598 178.374 176.094 -0.531 0.000 1.055 54 V CA 1.947 64.021 62.300 -0.377 0.000 1.049 54 V CB -0.827 30.724 31.823 -0.453 0.000 0.662 54 V HN 0.502 nan 8.190 nan 0.000 0.455 55 A N -0.454 122.056 122.820 -0.517 0.000 1.873 55 A HA -0.119 4.163 4.320 -0.064 0.000 0.215 55 A C 2.184 179.537 177.584 -0.385 0.000 1.186 55 A CA 1.610 53.302 52.037 -0.576 0.000 0.616 55 A CB -0.483 18.331 19.000 -0.308 0.000 0.823 55 A HN 0.478 nan 8.150 nan 0.000 0.442 56 L N -0.771 120.296 121.223 -0.259 0.000 2.141 56 L HA -0.140 4.162 4.340 -0.064 0.000 0.209 56 L C 2.376 179.183 176.870 -0.105 0.000 1.094 56 L CA 1.262 55.992 54.840 -0.183 0.000 0.763 56 L CB -0.470 41.529 42.059 -0.100 0.000 0.908 56 L HN 0.475 nan 8.230 nan 0.000 0.437 57 E N -0.057 120.070 120.200 -0.121 0.000 2.418 57 E HA -0.105 4.206 4.350 -0.064 0.000 0.197 57 E C 2.071 178.628 176.600 -0.073 0.000 1.026 57 E CA 0.642 57.005 56.400 -0.061 0.000 0.862 57 E CB 0.073 29.733 29.700 -0.066 0.000 0.799 57 E HN 0.455 nan 8.360 nan 0.000 0.518 58 A N 0.758 123.483 122.820 -0.158 0.000 2.067 58 A HA 0.016 4.298 4.320 -0.064 0.000 0.217 58 A C 1.082 178.634 177.584 -0.054 0.000 1.156 58 A CA 0.236 52.194 52.037 -0.131 0.000 0.683 58 A CB -0.051 18.775 19.000 -0.290 0.000 0.808 58 A HN 0.083 nan 8.150 nan 0.000 0.455 59 L N 0.403 121.603 121.223 -0.038 0.000 2.331 59 L HA 0.202 4.504 4.340 -0.064 0.000 0.278 59 L C 0.646 177.586 176.870 0.116 0.000 1.106 59 L CA -0.276 54.597 54.840 0.056 0.000 0.824 59 L CB 0.889 42.900 42.059 -0.080 0.000 1.142 59 L HN 0.184 nan 8.230 nan 0.000 0.443 60 K N 2.729 123.213 120.400 0.141 0.000 2.447 60 K HA 0.156 4.438 4.320 -0.064 0.000 0.205 60 K C -0.103 176.512 176.600 0.026 0.000 1.059 60 K CA 0.022 56.354 56.287 0.074 0.000 1.065 60 K CB 1.036 33.572 32.500 0.060 0.000 0.885 60 K HN 0.646 nan 8.250 nan 0.000 0.545 61 E N 0.955 121.195 120.200 0.066 0.000 2.272 61 E HA 0.176 4.487 4.350 -0.064 0.000 0.269 61 E C -0.906 175.747 176.600 0.088 0.000 0.877 61 E CA -0.674 55.721 56.400 -0.008 0.000 0.755 61 E CB 1.021 30.723 29.700 0.004 0.000 1.192 61 E HN 0.014 nan 8.360 nan 0.000 0.422 62 H N 1.654 120.793 119.070 0.115 0.000 3.157 62 H HA 0.028 4.546 4.556 -0.063 0.000 0.299 62 H C -0.123 175.316 175.328 0.184 0.000 0.961 62 H CA 0.233 56.352 56.048 0.117 0.000 1.428 62 H CB 0.166 29.932 29.762 0.006 0.000 1.459 62 H HN 0.445 nan 8.280 nan 0.000 0.566 63 C N 2.536 122.132 119.300 0.495 0.000 2.771 63 C HA 0.270 4.691 4.460 -0.064 0.000 0.333 63 C C 0.761 175.824 174.990 0.120 0.000 1.267 63 C CA -0.827 58.305 59.018 0.190 0.000 1.721 63 C CB 1.850 29.606 27.740 0.027 0.000 2.222 63 C HN 0.846 nan 8.230 nan 0.000 0.485 64 E N 1.024 121.236 120.200 0.021 0.000 2.073 64 E HA 0.550 4.861 4.350 -0.064 0.000 0.269 64 E C -1.455 175.101 176.600 -0.074 0.000 0.917 64 E CA -0.105 56.282 56.400 -0.021 0.000 0.757 64 E CB 0.679 30.361 29.700 -0.030 0.000 1.111 64 E HN 0.469 nan 8.360 nan 0.000 0.410 65 V N 5.393 125.237 119.914 -0.117 0.000 2.547 65 V HA 0.387 4.469 4.120 -0.064 0.000 0.299 65 V C -0.288 175.644 176.094 -0.270 0.000 1.040 65 V CA -0.965 61.214 62.300 -0.203 0.000 0.913 65 V CB 1.527 33.194 31.823 -0.260 0.000 0.992 65 V HN 0.699 nan 8.190 nan 0.000 0.449 66 I N 5.302 125.700 120.570 -0.287 0.000 2.382 66 I HA 0.475 4.607 4.170 -0.064 0.000 0.285 66 I C -0.857 174.995 176.117 -0.442 0.000 1.007 66 I CA -0.231 60.865 61.300 -0.339 0.000 1.142 66 I CB 1.019 38.874 38.000 -0.241 0.000 1.289 66 I HN 0.593 nan 8.210 nan 0.000 0.453 67 L N 7.067 127.973 121.223 -0.528 0.000 2.262 67 L HA 0.528 4.829 4.340 -0.064 0.000 0.288 67 L C -0.266 176.392 176.870 -0.353 0.000 1.035 67 L CA -0.254 54.280 54.840 -0.509 0.000 0.820 67 L CB 1.035 42.662 42.059 -0.720 0.000 1.204 67 L HN 0.737 nan 8.230 nan 0.000 0.424 68 S N 3.674 119.170 115.700 -0.340 0.000 2.438 68 S HA 0.590 5.021 4.470 -0.064 0.000 0.316 68 S C -0.452 174.176 174.600 0.046 0.000 1.084 68 S CA -0.288 57.823 58.200 -0.148 0.000 1.107 68 S CB 1.131 64.227 63.200 -0.173 0.000 0.981 68 S HN 0.720 nan 8.310 nan 0.000 0.466 69 T N 2.037 116.684 114.554 0.155 0.000 2.883 69 T HA 0.431 4.742 4.350 -0.064 0.000 0.301 69 T C -0.514 174.343 174.700 0.262 0.000 1.158 69 T CA -0.556 61.686 62.100 0.237 0.000 1.007 69 T CB 1.533 70.590 68.868 0.315 0.000 1.186 69 T HN 0.715 nan 8.240 nan 0.000 0.499 70 D N 0.830 121.356 120.400 0.210 0.000 2.398 70 D HA 0.158 4.759 4.640 -0.064 0.000 0.210 70 D C 0.759 177.142 176.300 0.138 0.000 1.094 70 D CA -0.146 53.953 54.000 0.166 0.000 0.839 70 D CB -0.019 40.853 40.800 0.120 0.000 0.963 70 D HN 0.333 nan 8.370 nan 0.000 0.506 71 S N 0.326 116.124 115.700 0.164 0.000 2.537 71 S HA -0.056 4.375 4.470 -0.064 0.000 0.286 71 S C 1.052 175.684 174.600 0.054 0.000 1.299 71 S CA -0.221 58.055 58.200 0.127 0.000 1.067 71 S CB 1.199 64.496 63.200 0.162 0.000 0.864 71 S HN 0.318 nan 8.310 nan 0.000 0.494 72 Q N 3.589 123.416 119.800 0.045 0.000 2.269 72 Q HA -0.078 4.223 4.340 -0.064 0.000 0.201 72 Q C 1.233 177.239 176.000 0.010 0.000 0.946 72 Q CA 0.924 56.713 55.803 -0.024 0.000 0.877 72 Q CB -0.198 28.549 28.738 0.015 0.000 0.963 72 Q HN 0.976 nan 8.270 nan 0.000 0.472 73 Y N 0.195 120.482 120.300 -0.023 0.000 2.133 73 Y HA -0.172 4.339 4.550 -0.066 0.000 0.287 73 Y C 1.996 177.932 175.900 0.061 0.000 1.134 73 Y CA 1.288 59.432 58.100 0.073 0.000 1.133 73 Y CB -0.456 38.084 38.460 0.133 0.000 0.987 73 Y HN -0.074 nan 8.280 nan 0.000 0.502 74 V N 1.004 120.917 119.914 -0.002 0.000 2.343 74 V HA -0.305 3.777 4.120 -0.064 0.000 0.247 74 V C 2.606 178.452 176.094 -0.415 0.000 1.051 74 V CA 2.243 64.459 62.300 -0.139 0.000 1.036 74 V CB -0.701 31.110 31.823 -0.019 0.000 0.654 74 V HN 0.330 nan 8.190 nan 0.000 0.451 75 R N -0.457 119.672 120.500 -0.618 0.000 2.083 75 R HA -0.233 4.068 4.340 -0.064 0.000 0.237 75 R C 2.422 178.166 176.300 -0.926 0.000 1.137 75 R CA 2.097 57.453 56.100 -1.240 0.000 0.951 75 R CB -0.256 29.266 30.300 -1.297 0.000 0.851 75 R HN 0.580 nan 8.270 nan 0.000 0.434 76 Q N -0.996 118.407 119.800 -0.662 0.000 2.030 76 Q HA -0.139 4.162 4.340 -0.064 0.000 0.204 76 Q C 2.043 177.279 176.000 -1.274 0.000 0.986 76 Q CA 1.759 57.133 55.803 -0.716 0.000 0.843 76 Q CB -0.309 28.194 28.738 -0.393 0.000 0.904 76 Q HN 0.563 nan 8.270 nan 0.000 0.420 77 G N 1.149 109.092 108.800 -1.428 0.000 2.480 77 G HA2 -0.242 3.680 3.960 -0.064 0.000 0.216 77 G HA3 -0.242 3.680 3.960 -0.064 0.000 0.216 77 G C 1.391 175.568 174.900 -1.204 0.000 1.200 77 G CA 0.805 44.671 45.100 -2.057 0.000 0.782 77 G HN 0.189 nan 8.290 nan 0.000 0.554 78 I N 2.100 122.222 120.570 -0.747 0.000 2.113 78 I HA -0.136 3.996 4.170 -0.064 0.000 0.238 78 I C 2.906 178.721 176.117 -0.504 0.000 1.070 78 I CA 1.890 62.869 61.300 -0.535 0.000 1.332 78 I CB -1.819 35.845 38.000 -0.560 0.000 1.044 78 I HN 0.354 nan 8.210 nan 0.000 0.402 79 T N -0.656 113.571 114.554 -0.545 0.000 3.699 79 T HA 0.127 4.439 4.350 -0.064 0.000 0.257 79 T C 0.951 175.388 174.700 -0.439 0.000 1.155 79 T CA 0.600 62.453 62.100 -0.411 0.000 0.987 79 T CB -1.264 67.349 68.868 -0.425 0.000 1.028 79 T HN 0.487 nan 8.240 nan 0.000 0.583 80 G N -0.746 107.649 108.800 -0.676 0.000 5.102 80 G HA2 0.308 4.229 3.960 -0.064 0.000 0.212 80 G HA3 0.308 4.229 3.960 -0.064 0.000 0.212 80 G C 0.584 175.010 174.900 -0.791 0.000 0.832 80 G CA -0.788 43.770 45.100 -0.905 0.000 0.718 80 G HN 0.488 nan 8.290 nan 0.000 0.506 81 W N 0.312 120.980 121.300 -1.053 0.000 2.292 81 W HA -0.217 4.404 4.660 -0.065 0.000 0.330 81 W C 2.399 178.067 176.519 -1.419 0.000 1.264 81 W CA 0.742 57.124 57.345 -1.606 0.000 1.235 81 W CB -0.131 28.047 29.460 -2.138 0.000 1.164 81 W HN 0.257 nan 8.180 nan 0.000 0.461 82 I N -0.149 120.062 120.570 -0.598 0.000 2.121 82 I HA -0.451 3.680 4.170 -0.064 0.000 0.243 82 I C 2.357 178.395 176.117 -0.131 0.000 1.047 82 I CA 1.924 63.126 61.300 -0.163 0.000 1.308 82 I CB -1.091 37.030 38.000 0.202 0.000 1.015 82 I HN 0.148 nan 8.210 nan 0.000 0.410 83 H N 0.745 119.662 119.070 -0.256 0.000 2.290 83 H HA -0.137 4.380 4.556 -0.065 0.000 0.298 83 H C 2.078 177.250 175.328 -0.260 0.000 1.087 83 H CA 1.448 57.373 56.048 -0.206 0.000 1.291 83 H CB -1.226 28.444 29.762 -0.153 0.000 1.369 83 H HN 0.381 nan 8.280 nan 0.000 0.492 84 N N 0.392 118.952 118.700 -0.233 0.000 2.021 84 N HA -0.185 4.517 4.740 -0.064 0.000 0.198 84 N C 1.941 177.319 175.510 -0.220 0.000 1.041 84 N CA 1.376 54.258 53.050 -0.279 0.000 0.862 84 N CB -0.529 37.703 38.487 -0.425 0.000 1.048 84 N HN 0.377 nan 8.380 nan 0.000 0.427 85 W N 1.852 122.921 121.300 -0.385 0.000 2.335 85 W HA -0.053 4.568 4.660 -0.066 0.000 0.311 85 W C 2.233 178.273 176.519 -0.797 0.000 1.213 85 W CA 0.601 57.601 57.345 -0.575 0.000 1.274 85 W CB -0.956 28.043 29.460 -0.769 0.000 1.148 85 W HN 0.194 nan 8.180 nan 0.000 0.498 86 K N 0.279 120.259 120.400 -0.701 0.000 2.152 86 K HA -0.175 4.106 4.320 -0.064 0.000 0.206 86 K C 1.878 178.337 176.600 -0.235 0.000 1.048 86 K CA 1.415 57.329 56.287 -0.622 0.000 0.933 86 K CB -0.265 32.063 32.500 -0.287 0.000 0.721 86 K HN 0.185 nan 8.250 nan 0.000 0.447 87 K N 0.444 120.746 120.400 -0.164 0.000 2.103 87 K HA -0.070 4.211 4.320 -0.064 0.000 0.204 87 K C 1.399 177.969 176.600 -0.050 0.000 1.052 87 K CA 0.898 57.141 56.287 -0.074 0.000 0.945 87 K CB 0.057 32.521 32.500 -0.059 0.000 0.722 87 K HN 0.081 nan 8.250 nan 0.000 0.443 88 R N 0.360 120.824 120.500 -0.059 0.000 2.568 88 R HA 0.133 4.435 4.340 -0.064 0.000 0.288 88 R C 0.510 176.818 176.300 0.012 0.000 1.077 88 R CA 0.284 56.377 56.100 -0.012 0.000 1.102 88 R CB 0.282 30.589 30.300 0.012 0.000 1.278 88 R HN 0.251 nan 8.270 nan 0.000 0.560 89 G N 0.915 109.729 108.800 0.023 0.000 2.203 89 G HA2 -0.288 3.633 3.960 -0.064 0.000 0.263 89 G HA3 -0.288 3.633 3.960 -0.064 0.000 0.263 89 G C -0.194 174.888 174.900 0.304 0.000 1.012 89 G CA 0.308 45.505 45.100 0.160 0.000 0.749 89 G HN 0.644 nan 8.290 nan 0.000 0.512 90 W N -2.076 119.237 121.300 0.022 0.000 3.750 90 W HA -0.182 4.440 4.660 -0.064 0.000 0.329 90 W C 0.797 177.185 176.519 -0.218 0.000 1.247 90 W CA 0.961 58.250 57.345 -0.093 0.000 0.698 90 W CB -1.839 27.578 29.460 -0.072 0.000 2.324 90 W HN 0.481 nan 8.180 nan 0.000 1.357 91 K N -0.050 120.356 120.400 0.010 0.000 2.328 91 K HA 0.619 4.901 4.320 -0.064 0.000 0.246 91 K C 0.814 177.376 176.600 -0.064 0.000 0.955 91 K CA -0.254 56.004 56.287 -0.048 0.000 0.817 91 K CB 1.909 34.407 32.500 -0.004 0.000 1.208 91 K HN -0.071 nan 8.250 nan 0.000 0.432 92 T N -2.040 112.464 114.554 -0.084 0.000 2.770 92 T HA 0.214 4.526 4.350 -0.064 0.000 0.281 92 T C 1.474 176.164 174.700 -0.018 0.000 0.981 92 T CA -0.142 61.931 62.100 -0.045 0.000 0.955 92 T CB 0.863 69.688 68.868 -0.071 0.000 1.060 92 T HN 0.567 nan 8.240 nan 0.000 0.531 93 A N 0.886 123.700 122.820 -0.010 0.000 2.024 93 A HA -0.072 4.210 4.320 -0.064 0.000 0.220 93 A C 1.592 179.169 177.584 -0.013 0.000 1.164 93 A CA 1.697 53.729 52.037 -0.009 0.000 0.643 93 A CB -1.033 17.962 19.000 -0.010 0.000 0.806 93 A HN 0.952 nan 8.150 nan 0.000 0.451 94 D N -2.050 118.339 120.400 -0.019 0.000 2.491 94 D HA 0.142 4.744 4.640 -0.064 0.000 0.228 94 D C 0.109 176.397 176.300 -0.020 0.000 1.183 94 D CA -0.235 53.754 54.000 -0.018 0.000 0.827 94 D CB 0.011 40.800 40.800 -0.019 0.000 0.989 94 D HN 0.079 nan 8.370 nan 0.000 0.494 95 K N -0.592 119.796 120.400 -0.019 0.000 3.130 95 K HA -0.226 4.055 4.320 -0.064 0.000 0.282 95 K C -0.221 176.363 176.600 -0.027 0.000 1.145 95 K CA 0.636 56.912 56.287 -0.018 0.000 0.831 95 K CB -1.989 30.505 32.500 -0.011 0.000 1.226 95 K HN 0.434 nan 8.250 nan 0.000 0.478 96 K N 0.743 121.119 120.400 -0.040 0.000 2.098 96 K HA 0.316 4.598 4.320 -0.064 0.000 0.258 96 K C -2.352 174.205 176.600 -0.072 0.000 0.973 96 K CA -2.135 54.121 56.287 -0.050 0.000 0.898 96 K CB 0.906 33.373 32.500 -0.056 0.000 1.057 96 K HN -0.204 nan 8.250 nan 0.000 0.447 97 P HA -0.060 nan 4.420 nan 0.000 0.268 97 P C -0.386 176.814 177.300 -0.166 0.000 1.204 97 P CA -0.377 62.665 63.100 -0.096 0.000 0.768 97 P CB 0.349 32.004 31.700 -0.076 0.000 0.842 98 V N 0.882 120.621 119.914 -0.291 0.000 3.139 98 V HA 0.085 4.167 4.120 -0.064 0.000 0.307 98 V C 0.628 176.554 176.094 -0.280 0.000 1.095 98 V CA -0.394 61.616 62.300 -0.484 0.000 1.160 98 V CB -0.213 30.867 31.823 -1.238 0.000 1.003 98 V HN 0.399 nan 8.190 nan 0.000 0.489 99 K N 2.976 123.253 120.400 -0.204 0.000 2.412 99 K HA 0.090 4.371 4.320 -0.064 0.000 0.281 99 K C 0.343 177.028 176.600 0.142 0.000 1.027 99 K CA 0.397 56.676 56.287 -0.014 0.000 0.989 99 K CB -0.102 32.436 32.500 0.063 0.000 0.935 99 K HN 1.004 nan 8.250 nan 0.000 0.475 100 N N 1.578 120.369 118.700 0.151 0.000 2.735 100 N HA -0.201 4.500 4.740 -0.064 0.000 0.248 100 N C 0.670 176.318 175.510 0.230 0.000 1.083 100 N CA 0.783 53.954 53.050 0.200 0.000 0.703 100 N CB -1.641 37.007 38.487 0.269 0.000 1.005 100 N HN 0.426 nan 8.380 nan 0.000 0.550 101 V N 0.897 120.859 119.914 0.080 0.000 2.469 101 V HA -0.279 3.803 4.120 -0.064 0.000 0.251 101 V C 2.205 178.262 176.094 -0.061 0.000 1.064 101 V CA 2.702 65.004 62.300 0.004 0.000 1.066 101 V CB -0.090 31.660 31.823 -0.122 0.000 0.667 101 V HN 0.524 nan 8.190 nan 0.000 0.461 102 D N -0.416 119.955 120.400 -0.050 0.000 2.104 102 D HA -0.240 4.361 4.640 -0.064 0.000 0.194 102 D C 2.103 178.370 176.300 -0.054 0.000 0.994 102 D CA 1.922 55.878 54.000 -0.075 0.000 0.830 102 D CB -0.565 40.206 40.800 -0.047 0.000 0.959 102 D HN 0.504 nan 8.370 nan 0.000 0.452 103 L N -1.097 120.107 121.223 -0.031 0.000 2.044 103 L HA -0.036 4.266 4.340 -0.064 0.000 0.205 103 L C 2.823 179.689 176.870 -0.007 0.000 1.075 103 L CA 0.982 55.777 54.840 -0.075 0.000 0.747 103 L CB -0.613 41.348 42.059 -0.162 0.000 0.903 103 L HN 0.072 nan 8.230 nan 0.000 0.435 104 W N 0.675 122.051 121.300 0.127 0.000 2.338 104 W HA -0.231 4.393 4.660 -0.059 0.000 0.304 104 W C 2.805 179.456 176.519 0.220 0.000 1.212 104 W CA 0.837 58.353 57.345 0.284 0.000 1.264 104 W CB -0.223 29.550 29.460 0.522 0.000 1.142 104 W HN 0.212 nan 8.180 nan 0.000 0.512 105 Q N 0.037 119.886 119.800 0.083 0.000 2.050 105 Q HA -0.176 4.125 4.340 -0.064 0.000 0.202 105 Q C 2.157 178.187 176.000 0.050 0.000 0.980 105 Q CA 1.414 57.120 55.803 -0.162 0.000 0.840 105 Q CB -0.493 27.975 28.738 -0.450 0.000 0.898 105 Q HN 0.390 nan 8.270 nan 0.000 0.424 106 R N 0.268 120.785 120.500 0.029 0.000 2.096 106 R HA -0.148 4.153 4.340 -0.064 0.000 0.235 106 R C 2.309 178.668 176.300 0.099 0.000 1.127 106 R CA 0.971 57.094 56.100 0.039 0.000 0.968 106 R CB -0.396 29.902 30.300 -0.003 0.000 0.861 106 R HN 0.161 nan 8.270 nan 0.000 0.440 107 L N 1.477 122.792 121.223 0.153 0.000 1.976 107 L HA -0.188 4.114 4.340 -0.064 0.000 0.209 107 L C 1.824 178.874 176.870 0.300 0.000 1.071 107 L CA 2.197 57.171 54.840 0.224 0.000 0.746 107 L CB -0.791 41.424 42.059 0.260 0.000 0.890 107 L HN 0.071 nan 8.230 nan 0.000 0.432 108 D N -0.605 120.033 120.400 0.397 0.000 2.157 108 D HA -0.290 4.312 4.640 -0.064 0.000 0.191 108 D C 2.047 178.506 176.300 0.265 0.000 1.004 108 D CA 1.898 56.136 54.000 0.397 0.000 0.854 108 D CB -0.158 40.984 40.800 0.571 0.000 0.936 108 D HN 0.492 nan 8.370 nan 0.000 0.446 109 A N 0.078 123.023 122.820 0.208 0.000 1.933 109 A HA 0.039 4.321 4.320 -0.064 0.000 0.218 109 A C 2.360 180.013 177.584 0.116 0.000 1.175 109 A CA 2.271 54.391 52.037 0.138 0.000 0.628 109 A CB -0.987 18.070 19.000 0.096 0.000 0.814 109 A HN 0.377 nan 8.150 nan 0.000 0.444 110 A N -0.835 122.068 122.820 0.138 0.000 1.897 110 A HA 0.088 4.370 4.320 -0.064 0.000 0.215 110 A C 1.947 179.632 177.584 0.168 0.000 1.181 110 A CA 1.451 53.580 52.037 0.153 0.000 0.620 110 A CB -0.493 18.601 19.000 0.157 0.000 0.821 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 L N 0.018 121.351 121.223 0.183 0.000 2.127 111 L HA -0.088 4.214 4.340 -0.064 0.000 0.211 111 L C 2.500 179.431 176.870 0.102 0.000 1.089 111 L CA 1.796 56.742 54.840 0.176 0.000 0.757 111 L CB -0.949 41.261 42.059 0.253 0.000 0.899 111 L HN 0.410 nan 8.230 nan 0.000 0.434 112 G N -2.420 106.427 108.800 0.078 0.000 2.813 112 G HA2 -0.118 3.803 3.960 -0.064 0.000 0.209 112 G HA3 -0.118 3.803 3.960 -0.064 0.000 0.209 112 G C 1.482 176.359 174.900 -0.039 0.000 1.150 112 G CA -0.028 45.088 45.100 0.027 0.000 0.785 112 G HN 0.291 nan 8.290 nan 0.000 0.535 113 Q N -0.124 119.619 119.800 -0.095 0.000 2.134 113 Q HA 0.069 4.371 4.340 -0.064 0.000 0.195 113 Q C 0.362 176.127 176.000 -0.392 0.000 0.958 113 Q CA 0.732 56.376 55.803 -0.265 0.000 0.840 113 Q CB 0.134 28.595 28.738 -0.462 0.000 0.918 113 Q HN 0.506 nan 8.270 nan 0.000 0.467 114 H N -0.138 118.975 119.070 0.072 0.000 2.567 114 H HA 0.332 4.851 4.556 -0.062 0.000 0.345 114 H C -0.580 174.736 175.328 -0.020 0.000 1.169 114 H CA -0.465 55.599 56.048 0.026 0.000 1.227 114 H CB 1.082 30.839 29.762 -0.009 0.000 1.607 114 H HN 0.041 nan 8.280 nan 0.000 0.534 115 Q N 2.036 121.885 119.800 0.082 0.000 2.360 115 Q HA 0.368 4.670 4.340 -0.064 0.000 0.254 115 Q C -0.892 175.080 176.000 -0.046 0.000 0.975 115 Q CA -0.390 55.416 55.803 0.005 0.000 0.912 115 Q CB 0.128 28.860 28.738 -0.010 0.000 1.212 115 Q HN 0.454 nan 8.270 nan 0.000 0.452 116 I N 3.444 123.960 120.570 -0.091 0.000 2.460 116 I HA 0.411 4.543 4.170 -0.064 0.000 0.298 116 I C -0.163 175.775 176.117 -0.298 0.000 0.989 116 I CA -0.843 60.289 61.300 -0.280 0.000 1.173 116 I CB 1.706 39.444 38.000 -0.437 0.000 1.338 116 I HN 0.358 nan 8.210 nan 0.000 0.456 117 K N 6.410 126.575 120.400 -0.392 0.000 2.507 117 K HA 0.303 4.585 4.320 -0.064 0.000 0.253 117 K C -1.720 174.610 176.600 -0.450 0.000 0.969 117 K CA -0.491 55.621 56.287 -0.293 0.000 0.908 117 K CB 1.036 33.423 32.500 -0.188 0.000 1.127 117 K HN 0.483 nan 8.250 nan 0.000 0.437 118 W N 2.446 123.511 121.300 -0.392 0.000 2.261 118 W HA 0.250 4.871 4.660 -0.065 0.000 0.323 118 W C 0.560 176.552 176.519 -0.879 0.000 1.243 118 W CA -0.393 56.499 57.345 -0.754 0.000 1.210 118 W CB 0.864 29.652 29.460 -1.120 0.000 1.149 118 W HN 0.361 nan 8.180 nan 0.000 0.562 119 E N 2.924 122.772 120.200 -0.586 0.000 2.255 119 E HA 0.181 4.493 4.350 -0.064 0.000 0.256 119 E C -1.706 174.731 176.600 -0.272 0.000 0.887 119 E CA -0.761 55.392 56.400 -0.411 0.000 0.782 119 E CB 0.685 30.263 29.700 -0.204 0.000 1.214 119 E HN 0.455 nan 8.360 nan 0.000 0.417 120 W N 5.072 126.416 121.300 0.073 0.000 2.332 120 W HA 0.356 4.977 4.660 -0.065 0.000 0.306 120 W C 0.357 176.876 176.519 0.000 0.000 1.149 120 W CA -0.997 56.370 57.345 0.036 0.000 1.271 120 W CB 0.768 30.237 29.460 0.016 0.000 1.243 120 W HN 0.150 nan 8.180 nan 0.000 0.459 121 V N 1.477 121.487 119.914 0.160 0.000 2.713 121 V HA 0.692 4.773 4.120 -0.064 0.000 0.307 121 V C -0.617 175.514 176.094 0.061 0.000 1.052 121 V CA -1.483 60.802 62.300 -0.025 0.000 0.967 121 V CB 1.903 33.504 31.823 -0.370 0.000 1.019 121 V HN 0.530 nan 8.190 nan 0.000 0.459 122 K N 2.337 122.789 120.400 0.086 0.000 2.656 122 K HA 0.676 4.957 4.320 -0.064 0.000 0.241 122 K C -0.346 176.327 176.600 0.123 0.000 0.967 122 K CA 0.633 56.974 56.287 0.091 0.000 0.946 122 K CB 0.926 33.476 32.500 0.084 0.000 1.164 122 K HN 2.017 nan 8.250 nan 0.000 0.459 123 G N 2.183 111.023 108.800 0.065 0.000 2.788 123 G HA2 -0.171 3.751 3.960 -0.064 0.000 0.686 123 G HA3 -0.171 3.751 3.960 -0.064 0.000 0.686 123 G C -0.069 174.948 174.900 0.196 0.000 1.147 123 G CA -0.615 44.510 45.100 0.043 0.000 0.755 123 G HN 0.839 nan 8.290 nan 0.000 0.634 124 H N 0.646 119.808 119.070 0.152 0.000 2.546 124 H HA 0.286 4.806 4.556 -0.060 0.000 0.277 124 H C 2.230 177.637 175.328 0.132 0.000 1.004 124 H CA 0.550 56.692 56.048 0.156 0.000 1.231 124 H CB 0.323 30.140 29.762 0.092 0.000 1.382 124 H HN 0.874 nan 8.280 nan 0.000 0.580 125 A N 1.132 124.077 122.820 0.209 0.000 2.496 125 A HA 0.342 4.624 4.320 -0.064 0.000 0.278 125 A C 1.318 178.879 177.584 -0.038 0.000 1.137 125 A CA 0.634 52.721 52.037 0.083 0.000 0.805 125 A CB -0.934 18.099 19.000 0.056 0.000 1.077 125 A HN 0.585 nan 8.150 nan 0.000 0.513 126 G N 2.447 111.199 108.800 -0.079 0.000 2.182 126 G HA2 -0.206 3.715 3.960 -0.064 0.000 0.248 126 G HA3 -0.206 3.715 3.960 -0.064 0.000 0.248 126 G C -0.186 174.486 174.900 -0.380 0.000 1.042 126 G CA 0.598 45.569 45.100 -0.215 0.000 0.775 126 G HN 1.259 nan 8.290 nan 0.000 0.501 127 H N -0.814 118.298 119.070 0.071 0.000 2.596 127 H HA 0.272 4.789 4.556 -0.065 0.000 0.240 127 H C -1.609 173.723 175.328 0.006 0.000 1.406 127 H CA -1.051 55.041 56.048 0.073 0.000 1.504 127 H CB 1.704 31.558 29.762 0.152 0.000 1.688 127 H HN 0.193 nan 8.280 nan 0.000 0.546 128 P HA -0.094 nan 4.420 nan 0.000 0.218 128 P C 1.000 178.219 177.300 -0.136 0.000 1.152 128 P CA 0.914 63.977 63.100 -0.062 0.000 0.826 128 P CB 0.747 32.407 31.700 -0.067 0.000 0.790 129 E N 0.349 120.410 120.200 -0.233 0.000 2.153 129 E HA -0.156 4.155 4.350 -0.064 0.000 0.194 129 E C 1.843 178.341 176.600 -0.170 0.000 0.988 129 E CA 1.339 57.504 56.400 -0.392 0.000 0.811 129 E CB -0.958 28.041 29.700 -1.168 0.000 0.746 129 E HN 0.379 nan 8.360 nan 0.000 0.466 130 N N 0.108 118.786 118.700 -0.036 0.000 2.207 130 N HA -0.078 4.623 4.740 -0.064 0.000 0.182 130 N C 1.504 176.914 175.510 -0.167 0.000 1.020 130 N CA 0.863 53.951 53.050 0.063 0.000 0.858 130 N CB 0.032 38.637 38.487 0.196 0.000 0.991 130 N HN 0.133 nan 8.380 nan 0.000 0.427 131 E N 0.742 120.728 120.200 -0.356 0.000 2.070 131 E HA -0.202 4.109 4.350 -0.064 0.000 0.197 131 E C 1.951 178.355 176.600 -0.327 0.000 1.004 131 E CA 1.050 57.023 56.400 -0.710 0.000 0.805 131 E CB 0.009 29.479 29.700 -0.383 0.000 0.744 131 E HN 0.290 nan 8.360 nan 0.000 0.451 132 R N -0.079 120.314 120.500 -0.179 0.000 2.096 132 R HA -0.176 4.125 4.340 -0.064 0.000 0.240 132 R C 2.579 178.854 176.300 -0.043 0.000 1.139 132 R CA 1.735 57.776 56.100 -0.098 0.000 0.952 132 R CB -0.476 29.771 30.300 -0.088 0.000 0.854 132 R HN 0.295 nan 8.270 nan 0.000 0.436 133 C N 0.120 119.416 119.300 -0.006 0.000 2.413 133 C HA -0.125 4.297 4.460 -0.064 0.000 0.277 133 C C 2.258 177.287 174.990 0.065 0.000 1.265 133 C CA 0.821 59.881 59.018 0.071 0.000 1.752 133 C CB -0.871 26.951 27.740 0.137 0.000 1.998 133 C HN 0.565 nan 8.230 nan 0.000 0.489 134 D N 0.520 120.939 120.400 0.032 0.000 2.117 134 D HA -0.129 4.472 4.640 -0.064 0.000 0.198 134 D C 2.086 178.410 176.300 0.040 0.000 0.982 134 D CA 1.339 55.381 54.000 0.070 0.000 0.828 134 D CB -0.208 40.673 40.800 0.136 0.000 0.967 134 D HN 0.546 nan 8.370 nan 0.000 0.464 135 E N -0.333 119.865 120.200 -0.003 0.000 2.110 135 E HA -0.135 4.176 4.350 -0.064 0.000 0.193 135 E C 2.323 178.924 176.600 0.001 0.000 0.988 135 E CA 0.543 56.941 56.400 -0.004 0.000 0.804 135 E CB -0.046 29.639 29.700 -0.026 0.000 0.745 135 E HN 0.368 nan 8.360 nan 0.000 0.458 136 L N 0.427 121.653 121.223 0.005 0.000 2.056 136 L HA -0.165 4.137 4.340 -0.064 0.000 0.207 136 L C 2.578 179.448 176.870 -0.000 0.000 1.078 136 L CA 0.943 55.785 54.840 0.003 0.000 0.749 136 L CB -0.436 41.637 42.059 0.023 0.000 0.901 136 L HN 0.161 nan 8.230 nan 0.000 0.433 137 A N 0.144 122.982 122.820 0.030 0.000 1.858 137 A HA -0.239 4.043 4.320 -0.064 0.000 0.216 137 A C 2.332 179.927 177.584 0.019 0.000 1.190 137 A CA 1.727 53.786 52.037 0.037 0.000 0.617 137 A CB -0.504 18.551 19.000 0.092 0.000 0.827 137 A HN 0.283 nan 8.150 nan 0.000 0.443 138 R N -0.706 119.809 120.500 0.026 0.000 2.148 138 R HA 0.046 4.348 4.340 -0.064 0.000 0.227 138 R C 2.330 178.631 176.300 0.002 0.000 1.103 138 R CA 1.021 57.133 56.100 0.020 0.000 0.983 138 R CB -0.330 29.987 30.300 0.028 0.000 0.874 138 R HN 0.541 nan 8.270 nan 0.000 0.451 139 A N 0.709 123.525 122.820 -0.007 0.000 1.854 139 A HA -0.033 4.248 4.320 -0.064 0.000 0.214 139 A C 2.311 179.876 177.584 -0.032 0.000 1.192 139 A CA 1.408 53.434 52.037 -0.019 0.000 0.611 139 A CB -0.803 18.184 19.000 -0.021 0.000 0.832 139 A HN 0.359 nan 8.150 nan 0.000 0.442 140 A N 0.122 122.913 122.820 -0.049 0.000 1.883 140 A HA 0.069 4.351 4.320 -0.064 0.000 0.217 140 A C 2.491 180.043 177.584 -0.053 0.000 1.186 140 A CA 2.370 54.361 52.037 -0.075 0.000 0.624 140 A CB -1.167 17.753 19.000 -0.133 0.000 0.822 140 A HN 1.209 nan 8.150 nan 0.000 0.444 141 A N -1.564 121.240 122.820 -0.026 0.000 2.084 141 A HA -0.154 4.127 4.320 -0.064 0.000 0.221 141 A C 2.015 179.593 177.584 -0.010 0.000 1.161 141 A CA 2.023 54.057 52.037 -0.004 0.000 0.653 141 A CB -0.440 18.566 19.000 0.010 0.000 0.802 141 A HN 0.424 nan 8.150 nan 0.000 0.457 142 M N -0.564 119.027 119.600 -0.016 0.000 2.492 142 M HA 0.093 4.534 4.480 -0.064 0.000 0.262 142 M C 0.072 176.358 176.300 -0.023 0.000 1.090 142 M CA 0.630 55.920 55.300 -0.016 0.000 1.110 142 M CB -0.657 31.935 32.600 -0.015 0.000 1.407 142 M HN 0.273 nan 8.290 nan 0.000 0.470 143 N N 0.622 119.302 118.700 -0.034 0.000 2.711 143 N HA 0.250 4.952 4.740 -0.064 0.000 0.263 143 N C -2.663 172.812 175.510 -0.058 0.000 1.667 143 N CA -0.827 52.199 53.050 -0.041 0.000 0.785 143 N CB 1.672 40.134 38.487 -0.041 0.000 1.231 143 N HN 0.031 nan 8.380 nan 0.000 0.503 144 P HA 0.130 nan 4.420 nan 0.000 0.271 144 P C 0.845 178.093 177.300 -0.086 0.000 1.220 144 P CA 0.095 63.154 63.100 -0.068 0.000 0.768 144 P CB 0.875 32.557 31.700 -0.030 0.000 0.848 145 T N -0.283 114.186 114.554 -0.141 0.000 2.975 145 T HA 0.295 4.607 4.350 -0.064 0.000 0.261 145 T C 0.508 175.117 174.700 -0.152 0.000 0.984 145 T CA 0.011 62.035 62.100 -0.126 0.000 0.911 145 T CB -0.088 68.712 68.868 -0.114 0.000 1.127 145 T HN 0.144 nan 8.240 nan 0.000 0.514 146 L N 1.040 122.112 121.223 -0.252 0.000 2.303 146 L HA 0.765 5.066 4.340 -0.064 0.000 0.266 146 L C -0.866 175.948 176.870 -0.093 0.000 1.011 146 L CA -1.311 53.373 54.840 -0.260 0.000 0.818 146 L CB 1.981 43.679 42.059 -0.603 0.000 1.326 146 L HN -0.049 nan 8.230 nan 0.000 0.435 147 E N 0.260 120.480 120.200 0.034 0.000 2.166 147 E HA 0.251 4.562 4.350 -0.064 0.000 0.275 147 E C -1.208 175.562 176.600 0.283 0.000 0.941 147 E CA -0.531 55.952 56.400 0.140 0.000 0.784 147 E CB 1.444 31.197 29.700 0.089 0.000 1.115 147 E HN 0.263 nan 8.360 nan 0.000 0.399 148 D N 2.198 122.790 120.400 0.321 0.000 2.479 148 D HA 0.036 4.637 4.640 -0.064 0.000 0.218 148 D C 0.755 177.170 176.300 0.192 0.000 1.131 148 D CA -0.263 53.897 54.000 0.267 0.000 0.916 148 D CB 0.556 41.407 40.800 0.085 0.000 1.022 148 D HN 0.481 nan 8.370 nan 0.000 0.515 149 T N 0.130 114.776 114.554 0.153 0.000 2.759 149 T HA -0.098 4.213 4.350 -0.064 0.000 0.269 149 T C 1.892 176.641 174.700 0.081 0.000 1.042 149 T CA 0.971 63.134 62.100 0.105 0.000 1.140 149 T CB -0.379 68.536 68.868 0.078 0.000 0.864 149 T HN 0.319 nan 8.240 nan 0.000 0.455 150 G N -0.197 108.646 108.800 0.072 0.000 2.848 150 G HA2 0.043 3.964 3.960 -0.064 0.000 0.208 150 G HA3 0.043 3.964 3.960 -0.064 0.000 0.208 150 G C 0.180 175.112 174.900 0.055 0.000 1.152 150 G CA -0.413 44.709 45.100 0.037 0.000 0.789 150 G HN 0.721 nan 8.290 nan 0.000 0.531 151 Y N 1.478 121.773 120.300 -0.008 0.000 2.584 151 Y HA 0.453 4.966 4.550 -0.062 0.000 0.351 151 Y C 0.368 176.265 175.900 -0.004 0.000 1.030 151 Y CA -0.842 57.252 58.100 -0.011 0.000 1.332 151 Y CB 0.359 38.813 38.460 -0.010 0.000 1.148 151 Y HN 0.051 nan 8.280 nan 0.000 0.528 152 Q N 3.954 123.407 119.800 -0.578 0.000 2.243 152 Q HA 0.287 4.588 4.340 -0.064 0.000 0.252 152 Q C 0.377 175.867 176.000 -0.850 0.000 0.909 152 Q CA -0.365 55.128 55.803 -0.517 0.000 0.922 152 Q CB 1.751 30.335 28.738 -0.257 0.000 1.215 152 Q HN 0.801 nan 8.270 nan 0.000 0.427 153 V N 2.450 122.026 119.914 -0.564 0.000 2.256 153 V HA -0.168 3.913 4.120 -0.064 0.000 0.240 153 V C 1.519 177.493 176.094 -0.200 0.000 1.036 153 V CA 1.484 63.558 62.300 -0.376 0.000 1.008 153 V CB -0.557 31.168 31.823 -0.164 0.000 0.648 153 V HN 0.830 nan 8.190 nan 0.000 0.453 154 E N 0.609 120.720 120.200 -0.148 0.000 1.941 154 E HA -0.225 4.087 4.350 -0.064 0.000 0.231 154 E C 0.765 177.324 176.600 -0.067 0.000 0.874 154 E CA 1.933 58.279 56.400 -0.089 0.000 0.937 154 E CB -0.825 28.826 29.700 -0.082 0.000 0.809 154 E HN 0.339 nan 8.360 nan 0.000 0.586 155 V N 0.000 119.875 119.914 -0.065 0.000 2.409 155 V HA 0.000 4.082 4.120 -0.064 0.000 0.244 155 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 155 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556