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 2a10_1_C DATA FIRST_RESID 3 DATA SEQUENCE AQSAVGSIET IGFPGILAAA DAMVKAGRIT IVGYIRAGSA RFTLNIRGDV DATA SEQUENCE QEVKTAMAAG IDAINRTEGA DVKTWVIIPR PHENVVAVLP IDFSPEVEPF DATA SEQUENCE REAAEGL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.025 0.000 1.274 3 A CA 0.000 52.041 52.037 0.007 0.000 0.836 3 A CB 0.000 19.006 19.000 0.009 0.000 0.831 4 Q N 1.507 121.324 119.800 0.028 0.000 2.288 4 Q HA 0.555 4.895 4.340 0.000 0.000 0.258 4 Q C 0.707 176.750 176.000 0.072 0.000 0.957 4 Q CA 0.697 56.534 55.803 0.057 0.000 0.919 4 Q CB 0.904 29.666 28.738 0.040 0.000 1.185 4 Q HN 1.170 nan 8.270 nan 0.000 0.408 5 S N 2.487 118.255 115.700 0.113 0.000 2.600 5 S HA 0.661 5.131 4.470 0.000 0.000 0.265 5 S C 0.079 174.734 174.600 0.093 0.000 1.325 5 S CA -0.484 57.784 58.200 0.113 0.000 1.002 5 S CB 0.850 64.153 63.200 0.172 0.000 0.921 5 S HN 0.783 nan 8.310 nan 0.000 0.554 6 A N 0.623 123.490 122.820 0.078 0.000 2.406 6 A HA 0.530 4.850 4.320 0.000 0.000 0.243 6 A C 0.072 177.687 177.584 0.052 0.000 1.082 6 A CA -0.465 51.609 52.037 0.062 0.000 0.786 6 A CB 0.058 19.094 19.000 0.060 0.000 1.029 6 A HN 1.467 nan 8.150 nan 0.000 0.495 7 V N 1.141 121.081 119.914 0.042 0.000 2.604 7 V HA 0.769 4.889 4.120 0.000 0.000 0.305 7 V C 0.318 176.441 176.094 0.049 0.000 1.043 7 V CA 0.354 62.669 62.300 0.025 0.000 0.888 7 V CB 1.702 33.528 31.823 0.005 0.000 0.995 7 V HN 1.366 nan 8.190 nan 0.000 0.429 8 G N 3.289 112.118 108.800 0.049 0.000 2.452 8 G HA2 0.625 4.586 3.960 0.000 0.000 0.324 8 G HA3 0.625 4.586 3.960 0.000 0.000 0.324 8 G C -1.050 173.898 174.900 0.079 0.000 1.214 8 G CA -0.409 44.742 45.100 0.086 0.000 0.947 8 G HN 0.993 nan 8.290 nan 0.000 0.478 9 S N 0.857 116.630 115.700 0.122 0.000 2.547 9 S HA 0.766 5.236 4.470 0.000 0.000 0.281 9 S C -1.084 173.616 174.600 0.167 0.000 1.118 9 S CA -0.646 57.619 58.200 0.109 0.000 0.947 9 S CB 1.218 64.465 63.200 0.078 0.000 1.053 9 S HN 0.713 nan 8.310 nan 0.000 0.482 10 I N 2.673 123.324 120.570 0.135 0.000 2.827 10 I HA 0.600 4.770 4.170 0.000 0.000 0.298 10 I C -1.374 174.816 176.117 0.121 0.000 1.235 10 I CA -0.421 60.973 61.300 0.157 0.000 1.021 10 I CB 2.079 40.141 38.000 0.102 0.000 1.259 10 I HN 0.755 nan 8.210 nan 0.000 0.427 11 E N 3.648 123.924 120.200 0.127 0.000 2.314 11 E HA 0.562 4.912 4.350 0.000 0.000 0.272 11 E C -1.661 175.003 176.600 0.106 0.000 0.884 11 E CA -0.419 56.048 56.400 0.113 0.000 0.753 11 E CB 2.331 32.086 29.700 0.093 0.000 1.213 11 E HN 0.602 nan 8.360 nan 0.000 0.432 12 T N 2.597 117.221 114.554 0.117 0.000 2.841 12 T HA 0.496 4.846 4.350 0.000 0.000 0.296 12 T C -1.066 173.718 174.700 0.140 0.000 1.166 12 T CA -0.602 61.560 62.100 0.103 0.000 1.007 12 T CB 0.805 69.715 68.868 0.070 0.000 1.253 12 T HN 0.405 nan 8.240 nan 0.000 0.511 13 I N 2.625 123.266 120.570 0.117 0.000 2.352 13 I HA 0.541 4.711 4.170 0.000 0.000 0.290 13 I C 0.898 177.124 176.117 0.181 0.000 1.036 13 I CA 0.271 61.657 61.300 0.143 0.000 1.336 13 I CB 0.630 38.686 38.000 0.092 0.000 1.407 13 I HN 1.028 nan 8.210 nan 0.000 0.497 14 G N 4.776 113.768 108.800 0.320 0.000 2.788 14 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 14 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 14 G C -0.315 174.680 174.900 0.160 0.000 1.147 14 G CA -0.530 44.747 45.100 0.294 0.000 0.755 14 G HN 0.622 nan 8.290 nan 0.000 0.634 15 F N 3.304 123.099 119.950 -0.258 0.000 2.146 15 F HA 0.126 4.653 4.527 0.000 0.000 0.298 15 F C 0.389 175.985 175.800 -0.339 0.000 1.096 15 F CA 2.211 59.790 58.000 -0.702 0.000 1.275 15 F CB -0.510 37.964 39.000 -0.876 0.000 1.008 15 F HN 0.399 nan 8.300 nan 0.000 0.480 16 P HA -0.146 nan 4.420 nan 0.000 0.216 16 P C 1.735 178.897 177.300 -0.230 0.000 1.150 16 P CA 2.201 65.199 63.100 -0.170 0.000 0.843 16 P CB -0.530 31.146 31.700 -0.040 0.000 0.787 17 G N -0.723 107.978 108.800 -0.165 0.000 2.408 17 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 17 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 17 G C 1.478 176.266 174.900 -0.188 0.000 1.150 17 G CA 0.345 45.369 45.100 -0.127 0.000 0.776 17 G HN 0.210 nan 8.290 nan 0.000 0.542 18 I N 0.098 120.493 120.570 -0.292 0.000 2.500 18 I HA 0.059 4.229 4.170 0.000 0.000 0.252 18 I C 2.354 178.209 176.117 -0.436 0.000 1.142 18 I CA 0.297 61.410 61.300 -0.313 0.000 1.451 18 I CB -0.088 37.752 38.000 -0.267 0.000 1.093 18 I HN 0.135 nan 8.210 nan 0.000 0.430 19 L N 0.876 121.706 121.223 -0.654 0.000 2.012 19 L HA -0.132 4.208 4.340 0.000 0.000 0.210 19 L C 2.503 179.199 176.870 -0.290 0.000 1.073 19 L CA 2.311 56.834 54.840 -0.530 0.000 0.748 19 L CB -1.245 40.473 42.059 -0.570 0.000 0.891 19 L HN 0.241 nan 8.230 nan 0.000 0.431 20 A N -0.417 122.261 122.820 -0.236 0.000 1.883 20 A HA -0.152 4.168 4.320 0.000 0.000 0.217 20 A C 2.468 179.969 177.584 -0.139 0.000 1.186 20 A CA 2.162 54.106 52.037 -0.156 0.000 0.624 20 A CB -1.277 17.648 19.000 -0.125 0.000 0.822 20 A HN 0.616 nan 8.150 nan 0.000 0.444 21 A N -0.179 122.553 122.820 -0.146 0.000 1.877 21 A HA 0.139 4.459 4.320 0.000 0.000 0.216 21 A C 2.555 180.068 177.584 -0.118 0.000 1.186 21 A CA 2.319 54.285 52.037 -0.118 0.000 0.620 21 A CB -1.171 17.769 19.000 -0.099 0.000 0.822 21 A HN 1.126 nan 8.150 nan 0.000 0.443 22 A N -0.166 122.568 122.820 -0.144 0.000 1.883 22 A HA -0.250 4.070 4.320 0.000 0.000 0.217 22 A C 1.879 179.390 177.584 -0.122 0.000 1.186 22 A CA 2.361 54.318 52.037 -0.134 0.000 0.624 22 A CB -0.857 18.040 19.000 -0.173 0.000 0.822 22 A HN 0.549 nan 8.150 nan 0.000 0.444 23 D N -0.677 119.646 120.400 -0.129 0.000 2.117 23 D HA 0.002 4.642 4.640 0.000 0.000 0.197 23 D C 2.062 178.309 176.300 -0.087 0.000 0.987 23 D CA 1.558 55.493 54.000 -0.107 0.000 0.829 23 D CB -0.190 40.548 40.800 -0.103 0.000 0.961 23 D HN 0.349 nan 8.370 nan 0.000 0.460 24 A N -0.217 122.551 122.820 -0.087 0.000 1.933 24 A HA -0.134 4.186 4.320 0.000 0.000 0.218 24 A C 2.263 179.804 177.584 -0.071 0.000 1.175 24 A CA 1.357 53.349 52.037 -0.075 0.000 0.628 24 A CB -0.560 18.392 19.000 -0.079 0.000 0.814 24 A HN 0.280 nan 8.150 nan 0.000 0.444 25 M N -1.347 118.208 119.600 -0.076 0.000 2.099 25 M HA -0.099 4.381 4.480 0.000 0.000 0.262 25 M C 2.160 178.428 176.300 -0.053 0.000 1.067 25 M CA 1.549 56.809 55.300 -0.066 0.000 1.124 25 M CB -0.336 32.225 32.600 -0.065 0.000 1.353 25 M HN 0.279 nan 8.290 nan 0.000 0.410 26 V N 0.403 120.281 119.914 -0.061 0.000 2.626 26 V HA -0.226 3.894 4.120 0.000 0.000 0.252 26 V C 1.932 178.003 176.094 -0.039 0.000 1.067 26 V CA 1.849 64.117 62.300 -0.053 0.000 1.081 26 V CB -0.372 31.400 31.823 -0.086 0.000 0.686 26 V HN 0.427 nan 8.190 nan 0.000 0.468 27 K N -0.206 120.167 120.400 -0.044 0.000 2.243 27 K HA 0.156 4.476 4.320 0.000 0.000 0.201 27 K C 2.065 178.648 176.600 -0.028 0.000 1.051 27 K CA 1.061 57.328 56.287 -0.034 0.000 0.970 27 K CB -0.129 32.348 32.500 -0.039 0.000 0.755 27 K HN 0.519 nan 8.250 nan 0.000 0.465 28 A N 1.192 123.992 122.820 -0.034 0.000 2.030 28 A HA 0.165 4.485 4.320 0.000 0.000 0.215 28 A C 1.030 178.600 177.584 -0.023 0.000 1.164 28 A CA 0.862 52.880 52.037 -0.032 0.000 0.697 28 A CB 0.150 19.123 19.000 -0.044 0.000 0.827 28 A HN 0.281 nan 8.150 nan 0.000 0.457 29 G N -1.067 107.722 108.800 -0.018 0.000 2.574 29 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 29 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 29 G C -0.700 174.204 174.900 0.007 0.000 1.298 29 G CA -0.875 44.221 45.100 -0.005 0.000 0.952 29 G HN 0.141 nan 8.290 nan 0.000 0.477 30 R N 0.797 121.309 120.500 0.019 0.000 2.893 30 R HA 0.224 4.565 4.340 0.000 0.000 0.243 30 R C -0.338 175.992 176.300 0.050 0.000 1.481 30 R CA 0.019 56.139 56.100 0.034 0.000 1.250 30 R CB -0.439 29.881 30.300 0.034 0.000 1.213 30 R HN 0.516 nan 8.270 nan 0.000 0.609 31 I N -2.660 117.941 120.570 0.051 0.000 3.108 31 I HA 0.508 4.678 4.170 0.000 0.000 0.312 31 I C -0.310 175.860 176.117 0.090 0.000 1.095 31 I CA -0.754 60.588 61.300 0.069 0.000 1.000 31 I CB 2.256 40.279 38.000 0.038 0.000 1.229 31 I HN -0.112 nan 8.210 nan 0.000 0.454 32 T N 3.838 118.469 114.554 0.128 0.000 2.779 32 T HA 0.606 4.956 4.350 0.000 0.000 0.280 32 T C -0.010 174.720 174.700 0.050 0.000 0.987 32 T CA -0.182 62.007 62.100 0.149 0.000 0.966 32 T CB 0.796 69.871 68.868 0.347 0.000 0.933 32 T HN 0.443 nan 8.240 nan 0.000 0.442 33 I N 3.851 124.421 120.570 -0.001 0.000 2.436 33 I HA 0.074 4.244 4.170 0.000 0.000 0.289 33 I C 1.562 177.679 176.117 0.000 0.000 1.083 33 I CA -0.206 61.080 61.300 -0.025 0.000 1.372 33 I CB 0.858 38.819 38.000 -0.065 0.000 1.408 33 I HN 0.541 nan 8.210 nan 0.000 0.516 34 V N 2.998 122.892 119.914 -0.033 0.000 3.307 34 V HA 0.587 4.707 4.120 0.000 0.000 0.253 34 V C 0.771 176.873 176.094 0.013 0.000 1.149 34 V CA 0.685 62.955 62.300 -0.050 0.000 1.112 34 V CB -0.145 31.535 31.823 -0.237 0.000 0.777 34 V HN 0.858 nan 8.190 nan 0.000 0.464 35 G N -0.356 108.472 108.800 0.046 0.000 2.349 35 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 35 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 35 G C -1.814 173.205 174.900 0.199 0.000 1.380 35 G CA -0.240 44.929 45.100 0.115 0.000 0.811 35 G HN 0.902 nan 8.290 nan 0.000 0.519 36 Y N -1.252 119.083 120.300 0.059 0.000 2.581 36 Y HA 0.862 5.412 4.550 0.000 0.000 0.345 36 Y C -1.105 174.864 175.900 0.116 0.000 1.036 36 Y CA -1.659 56.499 58.100 0.097 0.000 1.042 36 Y CB 1.790 40.332 38.460 0.137 0.000 1.289 36 Y HN 0.544 nan 8.280 nan 0.000 0.471 37 I N 3.185 123.750 120.570 -0.008 0.000 2.498 37 I HA 0.424 4.594 4.170 0.000 0.000 0.290 37 I C -0.567 175.546 176.117 -0.008 0.000 1.032 37 I CA -1.036 60.186 61.300 -0.130 0.000 1.073 37 I CB 2.111 40.078 38.000 -0.054 0.000 1.251 37 I HN 0.684 nan 8.210 nan 0.000 0.426 38 R N 4.842 125.269 120.500 -0.121 0.000 2.325 38 R HA 0.405 4.745 4.340 0.000 0.000 0.323 38 R C 0.692 176.836 176.300 -0.259 0.000 1.177 38 R CA 0.027 55.977 56.100 -0.250 0.000 1.018 38 R CB 0.828 31.069 30.300 -0.098 0.000 1.070 38 R HN 0.910 nan 8.270 nan 0.000 0.495 39 A N 3.403 126.050 122.820 -0.288 0.000 2.067 39 A HA 0.230 4.550 4.320 0.000 0.000 0.217 39 A C 0.856 178.348 177.584 -0.152 0.000 1.156 39 A CA 0.896 52.834 52.037 -0.166 0.000 0.683 39 A CB 0.003 18.936 19.000 -0.111 0.000 0.808 39 A HN 0.926 nan 8.150 nan 0.000 0.455 40 G N -2.680 105.997 108.800 -0.206 0.000 2.576 40 G HA2 0.308 4.268 3.960 0.000 0.000 0.686 40 G HA3 0.308 4.268 3.960 0.000 0.000 0.686 40 G C 0.153 174.978 174.900 -0.124 0.000 1.242 40 G CA -0.198 44.818 45.100 -0.140 0.000 0.819 40 G HN 1.332 nan 8.290 nan 0.000 0.655 41 S N -1.137 114.514 115.700 -0.081 0.000 3.641 41 S HA 0.088 4.558 4.470 0.000 0.000 0.346 41 S C 2.061 176.639 174.600 -0.037 0.000 1.074 41 S CA 1.930 60.103 58.200 -0.044 0.000 1.026 41 S CB -1.484 61.699 63.200 -0.029 0.000 0.908 41 S HN 2.763 nan 8.310 nan 0.000 0.479 42 A N -1.288 121.489 122.820 -0.071 0.000 2.945 42 A HA -0.278 4.042 4.320 0.000 0.000 0.263 42 A C 0.549 178.125 177.584 -0.014 0.000 1.293 42 A CA 1.773 53.808 52.037 -0.004 0.000 0.944 42 A CB -1.316 17.756 19.000 0.121 0.000 1.093 42 A HN 0.682 nan 8.150 nan 0.000 0.786 43 R N -1.432 118.981 120.500 -0.144 0.000 2.441 43 R HA 0.620 4.960 4.340 0.000 0.000 0.284 43 R C -0.782 175.342 176.300 -0.293 0.000 1.070 43 R CA 0.169 56.227 56.100 -0.071 0.000 1.047 43 R CB 0.341 30.613 30.300 -0.047 0.000 1.016 43 R HN 0.335 nan 8.270 nan 0.000 0.477 44 F N -0.394 119.618 119.950 0.103 0.000 2.551 44 F HA 0.303 4.830 4.527 0.000 0.000 0.316 44 F C 0.230 176.094 175.800 0.107 0.000 1.089 44 F CA -0.643 57.445 58.000 0.146 0.000 0.915 44 F CB 2.442 41.561 39.000 0.199 0.000 1.186 44 F HN 0.278 nan 8.300 nan 0.000 0.456 45 T N 3.796 118.517 114.554 0.277 0.000 2.855 45 T HA 0.630 4.980 4.350 0.000 0.000 0.281 45 T C -1.309 173.518 174.700 0.212 0.000 1.007 45 T CA -0.517 61.691 62.100 0.180 0.000 1.009 45 T CB 1.705 70.635 68.868 0.104 0.000 0.983 45 T HN 0.367 nan 8.240 nan 0.000 0.455 46 L N 3.397 124.704 121.223 0.139 0.000 2.346 46 L HA 0.595 4.935 4.340 0.000 0.000 0.276 46 L C -0.949 175.965 176.870 0.073 0.000 1.006 46 L CA -0.483 54.424 54.840 0.112 0.000 0.817 46 L CB 1.543 43.630 42.059 0.048 0.000 1.272 46 L HN 0.494 nan 8.230 nan 0.000 0.421 47 N N 5.523 124.257 118.700 0.057 0.000 2.314 47 N HA 0.614 5.354 4.740 0.000 0.000 0.294 47 N C -1.128 174.376 175.510 -0.010 0.000 1.029 47 N CA -0.274 52.789 53.050 0.021 0.000 0.845 47 N CB 2.279 40.770 38.487 0.006 0.000 1.321 47 N HN 0.650 nan 8.380 nan 0.000 0.481 48 I N -1.393 119.166 120.570 -0.017 0.000 2.785 48 I HA 0.690 4.860 4.170 0.000 0.000 0.302 48 I C -0.749 175.341 176.117 -0.044 0.000 1.069 48 I CA -0.894 60.388 61.300 -0.031 0.000 1.045 48 I CB 2.235 40.231 38.000 -0.007 0.000 1.236 48 I HN 0.020 nan 8.210 nan 0.000 0.429 49 R N 2.922 123.393 120.500 -0.048 0.000 2.795 49 R HA 0.923 5.263 4.340 0.000 0.000 0.275 49 R C -0.380 175.987 176.300 0.111 0.000 0.981 49 R CA -0.796 55.301 56.100 -0.006 0.000 0.917 49 R CB 1.734 31.942 30.300 -0.154 0.000 1.202 49 R HN 1.158 nan 8.270 nan 0.000 0.469 50 G N 0.644 109.522 108.800 0.130 0.000 2.327 50 G HA2 0.084 4.044 3.960 0.000 0.000 0.291 50 G HA3 0.084 4.044 3.960 0.000 0.000 0.291 50 G C -1.692 173.264 174.900 0.094 0.000 1.290 50 G CA -0.888 44.289 45.100 0.129 0.000 0.857 50 G HN 0.341 nan 8.290 nan 0.000 0.520 51 D N -0.171 120.273 120.400 0.073 0.000 2.472 51 D HA 0.172 4.812 4.640 0.000 0.000 0.237 51 D C 1.702 178.032 176.300 0.049 0.000 1.141 51 D CA 0.136 54.169 54.000 0.055 0.000 0.875 51 D CB 1.941 42.766 40.800 0.042 0.000 1.192 51 D HN 0.335 nan 8.370 nan 0.000 0.450 52 V N 2.462 122.404 119.914 0.046 0.000 2.324 52 V HA -0.283 3.837 4.120 0.000 0.000 0.250 52 V C 1.950 178.068 176.094 0.040 0.000 1.060 52 V CA 1.853 64.181 62.300 0.046 0.000 1.042 52 V CB -0.077 31.773 31.823 0.045 0.000 0.650 52 V HN 0.445 nan 8.190 nan 0.000 0.450 53 Q N -0.587 119.232 119.800 0.032 0.000 2.119 53 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 53 Q C 2.231 178.242 176.000 0.018 0.000 0.972 53 Q CA 1.449 57.266 55.803 0.024 0.000 0.847 53 Q CB -0.361 28.389 28.738 0.019 0.000 0.903 53 Q HN 0.683 nan 8.270 nan 0.000 0.433 54 E N 0.062 120.275 120.200 0.022 0.000 2.106 54 E HA -0.080 4.270 4.350 0.000 0.000 0.192 54 E C 2.207 178.816 176.600 0.014 0.000 0.984 54 E CA 0.580 56.990 56.400 0.018 0.000 0.806 54 E CB -0.150 29.566 29.700 0.027 0.000 0.750 54 E HN 0.129 nan 8.360 nan 0.000 0.458 55 V N 1.767 121.696 119.914 0.025 0.000 2.343 55 V HA -0.244 3.876 4.120 0.000 0.000 0.247 55 V C 2.303 178.402 176.094 0.007 0.000 1.051 55 V CA 1.679 63.993 62.300 0.024 0.000 1.036 55 V CB -0.384 31.466 31.823 0.045 0.000 0.654 55 V HN 0.210 nan 8.190 nan 0.000 0.451 56 K N -0.307 120.101 120.400 0.013 0.000 2.026 56 K HA -0.163 4.157 4.320 0.000 0.000 0.208 56 K C 2.283 178.855 176.600 -0.048 0.000 1.048 56 K CA 1.940 58.224 56.287 -0.005 0.000 0.929 56 K CB -0.490 32.020 32.500 0.017 0.000 0.713 56 K HN 0.433 nan 8.250 nan 0.000 0.439 57 T N 1.039 115.574 114.554 -0.032 0.000 2.708 57 T HA -0.149 4.201 4.350 0.000 0.000 0.266 57 T C 1.955 176.619 174.700 -0.061 0.000 1.037 57 T CA 1.421 63.495 62.100 -0.043 0.000 1.146 57 T CB -0.246 68.608 68.868 -0.025 0.000 0.865 57 T HN 0.342 nan 8.240 nan 0.000 0.435 58 A N 1.277 124.067 122.820 -0.050 0.000 1.902 58 A HA -0.107 4.213 4.320 0.000 0.000 0.217 58 A C 2.244 179.770 177.584 -0.095 0.000 1.181 58 A CA 1.973 53.975 52.037 -0.059 0.000 0.623 58 A CB -0.691 18.287 19.000 -0.036 0.000 0.818 58 A HN 0.422 nan 8.150 nan 0.000 0.443 59 M N 0.347 119.877 119.600 -0.116 0.000 2.108 59 M HA -0.060 4.420 4.480 0.000 0.000 0.261 59 M C 2.159 178.283 176.300 -0.293 0.000 1.066 59 M CA 1.767 56.943 55.300 -0.206 0.000 1.107 59 M CB -0.754 31.701 32.600 -0.242 0.000 1.356 59 M HN 0.384 nan 8.290 nan 0.000 0.406 60 A N -0.303 122.366 122.820 -0.252 0.000 1.908 60 A HA -0.016 4.304 4.320 0.000 0.000 0.218 60 A C 2.385 179.864 177.584 -0.175 0.000 1.181 60 A CA 2.287 54.184 52.037 -0.233 0.000 0.627 60 A CB -1.494 17.411 19.000 -0.157 0.000 0.818 60 A HN 0.659 nan 8.150 nan 0.000 0.445 61 A N -0.623 122.117 122.820 -0.134 0.000 1.902 61 A HA 0.134 4.454 4.320 0.000 0.000 0.217 61 A C 2.403 179.919 177.584 -0.113 0.000 1.181 61 A CA 1.928 53.902 52.037 -0.105 0.000 0.623 61 A CB -1.329 17.622 19.000 -0.082 0.000 0.818 61 A HN 0.727 nan 8.150 nan 0.000 0.443 62 G N -0.042 108.680 108.800 -0.130 0.000 2.402 62 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 62 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 62 G C 1.531 176.352 174.900 -0.133 0.000 1.162 62 G CA 1.023 46.050 45.100 -0.122 0.000 0.777 62 G HN 0.460 nan 8.290 nan 0.000 0.539 63 I N 1.105 121.563 120.570 -0.187 0.000 2.163 63 I HA -0.179 3.992 4.170 0.000 0.000 0.243 63 I C 2.260 178.306 176.117 -0.119 0.000 1.085 63 I CA 1.404 62.593 61.300 -0.186 0.000 1.347 63 I CB -0.169 37.649 38.000 -0.302 0.000 1.044 63 I HN 0.072 nan 8.210 nan 0.000 0.408 64 D N 0.861 121.192 120.400 -0.114 0.000 2.144 64 D HA -0.101 4.540 4.640 0.000 0.000 0.200 64 D C 2.240 178.499 176.300 -0.068 0.000 0.978 64 D CA 1.417 55.368 54.000 -0.081 0.000 0.833 64 D CB -0.188 40.566 40.800 -0.076 0.000 0.961 64 D HN 0.341 nan 8.370 nan 0.000 0.470 65 A N 0.866 123.641 122.820 -0.075 0.000 1.877 65 A HA -0.149 4.171 4.320 0.000 0.000 0.216 65 A C 2.370 179.915 177.584 -0.066 0.000 1.186 65 A CA 0.944 52.939 52.037 -0.070 0.000 0.620 65 A CB -0.755 18.197 19.000 -0.081 0.000 0.822 65 A HN 0.179 nan 8.150 nan 0.000 0.443 66 I N 0.049 120.579 120.570 -0.067 0.000 2.163 66 I HA -0.274 3.896 4.170 0.000 0.000 0.243 66 I C 1.941 178.036 176.117 -0.036 0.000 1.085 66 I CA 1.353 62.622 61.300 -0.052 0.000 1.347 66 I CB -0.462 37.513 38.000 -0.041 0.000 1.044 66 I HN 0.282 nan 8.210 nan 0.000 0.408 67 N N 0.803 119.482 118.700 -0.035 0.000 2.364 67 N HA -0.118 4.622 4.740 0.000 0.000 0.183 67 N C 1.663 177.159 175.510 -0.023 0.000 1.022 67 N CA 0.975 54.011 53.050 -0.023 0.000 0.883 67 N CB -0.206 38.267 38.487 -0.023 0.000 0.965 67 N HN 0.362 nan 8.380 nan 0.000 0.438 68 R N -0.429 120.052 120.500 -0.031 0.000 2.300 68 R HA 0.132 4.472 4.340 0.000 0.000 0.199 68 R C -0.020 176.264 176.300 -0.027 0.000 0.920 68 R CA 0.235 56.319 56.100 -0.028 0.000 1.046 68 R CB 0.265 30.545 30.300 -0.033 0.000 0.984 68 R HN 0.005 nan 8.270 nan 0.000 0.493 69 T N 1.368 115.904 114.554 -0.030 0.000 2.817 69 T HA 0.047 4.397 4.350 0.000 0.000 0.293 69 T C -0.172 174.517 174.700 -0.018 0.000 0.964 69 T CA -0.403 61.679 62.100 -0.030 0.000 1.085 69 T CB 1.517 70.359 68.868 -0.043 0.000 0.921 69 T HN 0.006 nan 8.240 nan 0.000 0.502 70 E N 1.883 122.075 120.200 -0.014 0.000 2.558 70 E HA 0.282 4.632 4.350 0.000 0.000 0.255 70 E C 1.348 177.949 176.600 0.001 0.000 0.968 70 E CA 1.287 57.683 56.400 -0.005 0.000 0.939 70 E CB -0.465 29.232 29.700 -0.005 0.000 0.921 70 E HN 0.869 nan 8.360 nan 0.000 0.477 71 G N 2.410 111.214 108.800 0.007 0.000 2.184 71 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 71 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 71 G C 0.244 175.156 174.900 0.020 0.000 0.975 71 G CA 0.298 45.408 45.100 0.016 0.000 0.642 71 G HN 0.958 nan 8.290 nan 0.000 0.536 72 A N -0.113 122.714 122.820 0.012 0.000 2.354 72 A HA 0.848 5.168 4.320 0.000 0.000 0.321 72 A C -0.323 177.270 177.584 0.015 0.000 1.125 72 A CA 0.406 52.453 52.037 0.017 0.000 0.799 72 A CB 1.599 20.602 19.000 0.004 0.000 1.293 72 A HN 1.167 nan 8.150 nan 0.000 0.452 73 D N -0.841 119.573 120.400 0.024 0.000 2.599 73 D HA 0.374 5.014 4.640 0.000 0.000 0.252 73 D C -1.165 175.158 176.300 0.037 0.000 1.232 73 D CA -0.569 53.445 54.000 0.023 0.000 0.819 73 D CB 0.751 41.565 40.800 0.024 0.000 1.401 73 D HN 0.326 nan 8.370 nan 0.000 0.429 74 V N 2.117 122.056 119.914 0.041 0.000 2.479 74 V HA 0.109 4.229 4.120 0.000 0.000 0.281 74 V C 1.340 177.490 176.094 0.094 0.000 1.031 74 V CA -0.081 62.261 62.300 0.070 0.000 1.038 74 V CB 0.723 32.590 31.823 0.073 0.000 0.981 74 V HN 0.503 nan 8.190 nan 0.000 0.478 75 K N 2.191 122.650 120.400 0.098 0.000 2.166 75 K HA 0.163 4.483 4.320 0.000 0.000 0.201 75 K C 0.792 177.450 176.600 0.097 0.000 1.052 75 K CA 0.737 57.075 56.287 0.084 0.000 0.969 75 K CB 0.381 32.921 32.500 0.066 0.000 0.761 75 K HN 0.743 nan 8.250 nan 0.000 0.459 76 T N -0.229 114.408 114.554 0.138 0.000 2.907 76 T HA 0.449 4.799 4.350 0.000 0.000 0.344 76 T C -2.263 172.574 174.700 0.228 0.000 1.675 76 T CA -0.922 61.246 62.100 0.112 0.000 1.076 76 T CB 0.836 69.721 68.868 0.028 0.000 1.483 76 T HN 0.273 nan 8.240 nan 0.000 0.487 77 W N 2.434 123.737 121.300 0.004 0.000 3.059 77 W HA 0.780 5.440 4.660 -0.000 0.000 0.329 77 W C -2.588 173.933 176.519 0.002 0.000 1.246 77 W CA -0.889 56.458 57.345 0.003 0.000 1.190 77 W CB 0.384 29.845 29.460 0.002 0.000 1.423 77 W HN 0.747 nan 8.180 nan 0.000 0.571 78 V N 2.071 122.103 119.914 0.197 0.000 3.167 78 V HA 0.606 4.726 4.120 0.000 0.000 0.293 78 V C -1.411 174.819 176.094 0.227 0.000 1.379 78 V CA -0.983 61.302 62.300 -0.026 0.000 1.019 78 V CB 2.543 34.301 31.823 -0.109 0.000 1.115 78 V HN 0.536 nan 8.190 nan 0.000 0.442 79 I N 5.607 126.283 120.570 0.177 0.000 2.436 79 I HA 0.509 4.679 4.170 0.000 0.000 0.289 79 I C -0.952 175.212 176.117 0.078 0.000 1.010 79 I CA -0.655 60.744 61.300 0.166 0.000 1.098 79 I CB 1.921 40.057 38.000 0.227 0.000 1.266 79 I HN 0.319 nan 8.210 nan 0.000 0.434 80 I N 8.420 129.027 120.570 0.061 0.000 2.330 80 I HA 0.269 4.439 4.170 0.000 0.000 0.286 80 I C -1.738 174.409 176.117 0.049 0.000 1.025 80 I CA -2.361 58.965 61.300 0.043 0.000 1.197 80 I CB 0.971 38.992 38.000 0.034 0.000 1.358 80 I HN 0.275 nan 8.210 nan 0.000 0.467 81 P HA -0.095 nan 4.420 nan 0.000 0.216 81 P C 0.518 177.845 177.300 0.045 0.000 1.150 81 P CA 1.219 64.347 63.100 0.048 0.000 0.837 81 P CB 0.300 32.025 31.700 0.042 0.000 0.786 82 R N -0.730 119.796 120.500 0.043 0.000 2.818 82 R HA 0.241 4.581 4.340 0.000 0.000 0.258 82 R C -2.695 173.632 176.300 0.046 0.000 1.797 82 R CA -1.576 54.548 56.100 0.040 0.000 1.532 82 R CB 0.712 31.031 30.300 0.032 0.000 1.413 82 R HN -0.008 nan 8.270 nan 0.000 0.622 83 P HA -0.005 nan 4.420 nan 0.000 0.271 83 P C -0.748 176.601 177.300 0.082 0.000 1.216 83 P CA -0.063 63.077 63.100 0.067 0.000 0.776 83 P CB 0.653 32.385 31.700 0.054 0.000 0.881 84 H N 2.076 121.156 119.070 0.016 0.000 2.790 84 H HA -0.025 4.531 4.556 0.000 0.000 0.358 84 H C 1.183 176.522 175.328 0.018 0.000 1.103 84 H CA 0.525 56.582 56.048 0.015 0.000 1.426 84 H CB 1.010 30.778 29.762 0.010 0.000 1.424 84 H HN 0.321 nan 8.280 nan 0.000 0.599 85 E N 2.685 122.839 120.200 -0.076 0.000 2.118 85 E HA -0.222 4.128 4.350 0.000 0.000 0.195 85 E C 1.911 178.614 176.600 0.172 0.000 0.992 85 E CA 1.265 57.690 56.400 0.042 0.000 0.804 85 E CB -0.351 29.323 29.700 -0.044 0.000 0.741 85 E HN 0.771 nan 8.360 nan 0.000 0.458 86 N N -0.272 118.659 118.700 0.385 0.000 2.223 86 N HA -0.155 4.585 4.740 0.000 0.000 0.185 86 N C 1.817 177.388 175.510 0.103 0.000 1.016 86 N CA 1.231 54.395 53.050 0.190 0.000 0.863 86 N CB 0.005 38.552 38.487 0.099 0.000 0.983 86 N HN 0.169 nan 8.380 nan 0.000 0.429 87 V N 0.376 120.361 119.914 0.119 0.000 2.307 87 V HA -0.165 3.955 4.120 0.000 0.000 0.245 87 V C 2.278 178.401 176.094 0.049 0.000 1.045 87 V CA 1.155 63.492 62.300 0.061 0.000 1.024 87 V CB -0.398 31.463 31.823 0.063 0.000 0.651 87 V HN 0.173 nan 8.190 nan 0.000 0.449 88 V N 0.514 120.465 119.914 0.062 0.000 2.490 88 V HA -0.247 3.873 4.120 0.000 0.000 0.250 88 V C 2.654 178.771 176.094 0.038 0.000 1.061 88 V CA 1.971 64.296 62.300 0.042 0.000 1.064 88 V CB -1.102 30.752 31.823 0.052 0.000 0.670 88 V HN 0.558 nan 8.190 nan 0.000 0.461 89 A N -0.750 122.098 122.820 0.047 0.000 1.968 89 A HA -0.060 4.260 4.320 0.000 0.000 0.217 89 A C 2.292 179.892 177.584 0.026 0.000 1.169 89 A CA 1.789 53.849 52.037 0.039 0.000 0.638 89 A CB -0.255 18.772 19.000 0.045 0.000 0.812 89 A HN 0.351 nan 8.150 nan 0.000 0.446 90 V N -0.238 119.689 119.914 0.022 0.000 2.672 90 V HA 0.155 4.276 4.120 0.000 0.000 0.242 90 V C 0.957 177.053 176.094 0.002 0.000 1.059 90 V CA 0.443 62.749 62.300 0.010 0.000 1.081 90 V CB -0.325 31.501 31.823 0.006 0.000 0.752 90 V HN 0.383 nan 8.190 nan 0.000 0.472 91 L N 1.978 123.203 121.223 0.002 0.000 2.379 91 L HA 0.346 4.686 4.340 0.000 0.000 0.269 91 L C -1.990 174.874 176.870 -0.010 0.000 1.084 91 L CA -1.575 53.261 54.840 -0.006 0.000 0.802 91 L CB 0.600 42.656 42.059 -0.005 0.000 1.175 91 L HN 0.091 nan 8.230 nan 0.000 0.448 92 P HA 0.086 nan 4.420 nan 0.000 0.226 92 P C 0.335 177.615 177.300 -0.033 0.000 1.783 92 P CA 0.318 63.405 63.100 -0.022 0.000 0.980 92 P CB -0.423 31.259 31.700 -0.029 0.000 1.967 93 I N -3.723 116.821 120.570 -0.044 0.000 4.225 93 I HA 0.400 4.570 4.170 0.000 0.000 0.327 93 I C -0.033 175.993 176.117 -0.150 0.000 1.422 93 I CA -0.388 60.862 61.300 -0.083 0.000 1.150 93 I CB 0.327 38.293 38.000 -0.057 0.000 1.192 93 I HN -0.181 nan 8.210 nan 0.000 0.440 94 D N 1.445 121.787 120.400 -0.097 0.000 2.354 94 D HA 0.327 4.967 4.640 0.000 0.000 0.247 94 D C -0.212 176.001 176.300 -0.145 0.000 1.138 94 D CA -0.103 53.848 54.000 -0.082 0.000 0.958 94 D CB 0.978 41.799 40.800 0.034 0.000 1.144 94 D HN 0.008 nan 8.370 nan 0.000 0.458 95 F N 0.290 120.266 119.950 0.044 0.000 2.440 95 F HA 0.244 4.771 4.527 0.000 0.000 0.323 95 F C 1.302 177.131 175.800 0.048 0.000 1.192 95 F CA 0.060 58.091 58.000 0.052 0.000 1.252 95 F CB 0.716 39.745 39.000 0.047 0.000 1.214 95 F HN 0.183 nan 8.300 nan 0.000 0.578 96 S N -0.032 115.822 115.700 0.257 0.000 2.618 96 S HA 0.493 4.963 4.470 0.000 0.000 0.277 96 S C -2.494 172.192 174.600 0.144 0.000 1.138 96 S CA -1.430 56.865 58.200 0.158 0.000 0.844 96 S CB 1.987 65.257 63.200 0.117 0.000 1.127 96 S HN 0.202 nan 8.310 nan 0.000 0.474 97 P HA -0.055 nan 4.420 nan 0.000 0.216 97 P C 0.812 178.151 177.300 0.066 0.000 1.150 97 P CA 1.324 64.462 63.100 0.063 0.000 0.837 97 P CB -0.048 31.679 31.700 0.044 0.000 0.786 98 E N -0.677 119.580 120.200 0.095 0.000 2.204 98 E HA -0.107 4.244 4.350 0.000 0.000 0.195 98 E C 1.605 178.316 176.600 0.185 0.000 0.990 98 E CA 1.179 57.650 56.400 0.118 0.000 0.821 98 E CB -0.656 29.124 29.700 0.134 0.000 0.750 98 E HN 0.262 nan 8.360 nan 0.000 0.477 99 V N -2.433 117.618 119.914 0.229 0.000 3.483 99 V HA 0.224 4.344 4.120 0.000 0.000 0.301 99 V C 1.556 177.801 176.094 0.251 0.000 1.389 99 V CA 0.047 62.578 62.300 0.385 0.000 1.101 99 V CB 0.477 32.542 31.823 0.404 0.000 0.971 99 V HN -0.099 nan 8.190 nan 0.000 0.434 100 E N 2.217 122.475 120.200 0.096 0.000 2.085 100 E HA -0.056 4.294 4.350 0.000 0.000 0.194 100 E C -0.294 176.251 176.600 -0.092 0.000 0.994 100 E CA 2.179 58.584 56.400 0.008 0.000 0.801 100 E CB -1.286 28.401 29.700 -0.023 0.000 0.743 100 E HN 0.536 nan 8.360 nan 0.000 0.453 101 P HA -0.138 nan 4.420 nan 0.000 0.218 101 P C 0.649 177.733 177.300 -0.360 0.000 1.148 101 P CA 1.159 64.031 63.100 -0.380 0.000 0.822 101 P CB -0.051 31.274 31.700 -0.625 0.000 0.784 102 F N -0.880 119.097 119.950 0.045 0.000 2.234 102 F HA 0.078 4.606 4.527 0.000 0.000 0.296 102 F C 2.624 178.458 175.800 0.057 0.000 1.089 102 F CA 0.647 58.679 58.000 0.053 0.000 1.343 102 F CB -1.031 38.011 39.000 0.070 0.000 1.040 102 F HN -0.214 nan 8.300 nan 0.000 0.498 103 R N 1.062 121.683 120.500 0.202 0.000 2.083 103 R HA -0.182 4.158 4.340 0.000 0.000 0.237 103 R C 1.919 178.226 176.300 0.011 0.000 1.137 103 R CA 2.041 58.199 56.100 0.097 0.000 0.951 103 R CB -0.309 29.941 30.300 -0.084 0.000 0.851 103 R HN 0.328 nan 8.270 nan 0.000 0.434 104 E N -0.230 119.954 120.200 -0.026 0.000 2.110 104 E HA -0.160 4.190 4.350 0.000 0.000 0.193 104 E C 1.931 178.526 176.600 -0.008 0.000 0.988 104 E CA 1.111 57.487 56.400 -0.040 0.000 0.804 104 E CB -0.072 29.591 29.700 -0.061 0.000 0.745 104 E HN 0.466 nan 8.360 nan 0.000 0.458 105 A N 1.574 124.405 122.820 0.019 0.000 1.873 105 A HA -0.049 4.271 4.320 0.000 0.000 0.215 105 A C 2.414 180.028 177.584 0.050 0.000 1.186 105 A CA 1.492 53.551 52.037 0.038 0.000 0.616 105 A CB -0.678 18.364 19.000 0.071 0.000 0.823 105 A HN 0.281 nan 8.150 nan 0.000 0.442 106 A N -0.324 122.541 122.820 0.075 0.000 1.865 106 A HA -0.249 4.071 4.320 0.000 0.000 0.217 106 A C 2.084 179.692 177.584 0.041 0.000 1.191 106 A CA 1.966 54.043 52.037 0.067 0.000 0.623 106 A CB -0.660 18.396 19.000 0.093 0.000 0.826 106 A HN 0.646 nan 8.150 nan 0.000 0.444 107 E N -0.881 119.336 120.200 0.028 0.000 2.072 107 E HA -0.114 4.236 4.350 0.000 0.000 0.191 107 E C 2.118 178.721 176.600 0.005 0.000 0.985 107 E CA 0.939 57.345 56.400 0.010 0.000 0.801 107 E CB -0.373 29.320 29.700 -0.011 0.000 0.750 107 E HN 0.543 nan 8.360 nan 0.000 0.452 108 G N 1.273 110.074 108.800 0.002 0.000 2.422 108 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 108 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 108 G C 1.044 175.948 174.900 0.006 0.000 1.146 108 G CA 0.253 45.353 45.100 -0.000 0.000 0.769 108 G HN 0.084 nan 8.290 nan 0.000 0.547 109 L N 0.000 121.231 121.223 0.013 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.849 54.840 0.015 0.000 0.813 109 L CB 0.000 42.072 42.059 0.022 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502