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 2aw4_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 Y N 0.943 121.231 120.300 -0.021 0.000 2.223 2 Y HA 0.710 5.260 4.550 0.000 0.000 0.352 2 Y C 0.649 176.534 175.900 -0.026 0.000 1.293 2 Y CA -0.248 57.838 58.100 -0.023 0.000 1.601 2 Y CB 0.491 38.941 38.460 -0.016 0.000 1.407 2 Y HN 0.760 nan 8.280 nan 0.000 0.639 3 A N -0.224 122.702 122.820 0.178 0.000 2.532 3 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 3 A C -1.472 176.177 177.584 0.109 0.000 1.143 3 A CA -0.570 51.511 52.037 0.073 0.000 0.728 3 A CB 1.931 20.878 19.000 -0.088 0.000 1.317 3 A HN 0.813 nan 8.150 nan 0.000 0.414 4 V N 0.167 120.261 119.914 0.300 0.000 2.901 4 V HA 0.630 4.750 4.120 -0.000 0.000 0.257 4 V C -2.255 174.101 176.094 0.437 0.000 1.709 4 V CA -0.259 62.236 62.300 0.325 0.000 0.926 4 V CB 1.389 33.279 31.823 0.111 0.000 1.291 4 V HN 2.129 nan 8.190 nan 0.000 0.460 5 F N 3.984 123.928 119.950 -0.011 0.000 2.985 5 F HA 0.405 4.932 4.527 0.000 0.000 0.332 5 F C -0.149 175.512 175.800 -0.232 0.000 1.126 5 F CA 0.193 58.008 58.000 -0.309 0.000 0.884 5 F CB 1.345 39.847 39.000 -0.829 0.000 1.361 5 F HN 0.703 nan 8.300 nan 0.000 0.450 6 Q N 1.398 120.277 119.800 -1.536 0.000 2.429 6 Q HA 0.375 4.715 4.340 -0.000 0.000 0.230 6 Q C -0.130 175.321 176.000 -0.915 0.000 0.970 6 Q CA 0.292 55.490 55.803 -1.008 0.000 0.778 6 Q CB -0.443 27.848 28.738 -0.744 0.000 2.016 6 Q HN 1.387 nan 8.270 nan 0.000 0.543 7 S N 0.088 115.258 115.700 -0.884 0.000 3.310 7 S HA -0.047 4.423 4.470 -0.000 0.000 0.431 7 S C 0.718 175.197 174.600 -0.202 0.000 0.807 7 S CA 0.612 58.611 58.200 -0.334 0.000 1.358 7 S CB -2.347 60.836 63.200 -0.029 0.000 1.027 7 S HN 1.716 nan 8.310 nan 0.000 0.666 8 G N 0.785 109.485 108.800 -0.168 0.000 2.198 8 G HA2 0.399 4.359 3.960 -0.000 0.000 0.257 8 G HA3 0.399 4.359 3.960 -0.000 0.000 0.257 8 G C 1.226 176.039 174.900 -0.145 0.000 1.042 8 G CA 0.551 45.569 45.100 -0.136 0.000 0.791 8 G HN 3.058 nan 8.290 nan 0.000 0.502 9 G N -1.768 106.936 108.800 -0.160 0.000 2.627 9 G HA2 0.325 4.285 3.960 -0.000 0.000 0.680 9 G HA3 0.325 4.285 3.960 -0.000 0.000 0.680 9 G C -0.058 174.746 174.900 -0.160 0.000 1.341 9 G CA 0.215 45.236 45.100 -0.132 0.000 0.835 9 G HN 0.767 nan 8.290 nan 0.000 0.643 10 K N -0.024 120.297 120.400 -0.131 0.000 2.665 10 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 10 K C 1.459 178.026 176.600 -0.055 0.000 1.021 10 K CA 0.252 56.461 56.287 -0.130 0.000 1.066 10 K CB 0.078 32.529 32.500 -0.082 0.000 0.849 10 K HN 0.522 nan 8.250 nan 0.000 0.500 11 Q N 0.944 120.722 119.800 -0.038 0.000 2.430 11 Q HA -0.145 4.195 4.340 -0.000 0.000 0.263 11 Q C -0.705 175.419 176.000 0.207 0.000 1.319 11 Q CA 1.338 57.166 55.803 0.043 0.000 0.926 11 Q CB -0.611 28.139 28.738 0.019 0.000 1.522 11 Q HN 0.407 nan 8.270 nan 0.000 0.506 12 H N 2.304 121.369 119.070 -0.008 0.000 3.483 12 H HA 0.069 4.625 4.556 -0.000 0.000 0.265 12 H C 0.806 176.129 175.328 -0.008 0.000 1.156 12 H CA -0.327 55.737 56.048 0.026 0.000 1.032 12 H CB 0.612 30.430 29.762 0.094 0.000 2.767 12 H HN 0.369 nan 8.280 nan 0.000 0.751 13 R N 1.003 121.515 120.500 0.020 0.000 2.088 13 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 13 R C 0.697 176.925 176.300 -0.120 0.000 1.136 13 R CA 0.948 57.007 56.100 -0.069 0.000 0.926 13 R CB -0.436 29.819 30.300 -0.075 0.000 0.837 13 R HN 0.054 nan 8.270 nan 0.000 0.429 14 V N 1.077 120.941 119.914 -0.084 0.000 3.209 14 V HA -0.135 3.985 4.120 -0.000 0.000 0.305 14 V C 1.866 177.944 176.094 -0.026 0.000 1.127 14 V CA 0.716 62.984 62.300 -0.054 0.000 1.235 14 V CB 0.862 32.664 31.823 -0.034 0.000 0.987 14 V HN 0.506 nan 8.190 nan 0.000 0.499 15 S N 2.027 117.773 115.700 0.077 0.000 2.317 15 S HA -0.112 4.358 4.470 -0.000 0.000 0.182 15 S C 1.568 176.164 174.600 -0.007 0.000 1.327 15 S CA 1.418 59.685 58.200 0.111 0.000 2.118 15 S CB -0.265 63.023 63.200 0.147 0.000 0.645 15 S HN 0.870 nan 8.310 nan 0.000 0.358 16 E N 0.191 120.389 120.200 -0.003 0.000 2.033 16 E HA 0.156 4.506 4.350 -0.000 0.000 0.189 16 E C 2.007 178.583 176.600 -0.039 0.000 0.979 16 E CA 0.608 56.991 56.400 -0.029 0.000 0.802 16 E CB -1.024 28.669 29.700 -0.012 0.000 0.763 16 E HN 0.788 nan 8.360 nan 0.000 0.449 17 G N 2.217 111.007 108.800 -0.017 0.000 2.445 17 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.257 17 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.257 17 G C 0.385 175.274 174.900 -0.019 0.000 0.998 17 G CA 1.156 46.246 45.100 -0.017 0.000 0.656 17 G HN 0.392 nan 8.290 nan 0.000 0.580 18 Q N -0.886 118.900 119.800 -0.023 0.000 2.420 18 Q HA -0.192 4.148 4.340 -0.000 0.000 0.367 18 Q C -0.080 175.910 176.000 -0.016 0.000 1.369 18 Q CA 1.760 57.553 55.803 -0.016 0.000 1.080 18 Q CB -2.790 25.942 28.738 -0.009 0.000 1.223 18 Q HN 1.085 nan 8.270 nan 0.000 0.315 19 T N -0.828 113.716 114.554 -0.018 0.000 2.924 19 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 19 T C 0.534 175.230 174.700 -0.007 0.000 1.045 19 T CA -0.124 61.969 62.100 -0.012 0.000 1.015 19 T CB 1.690 70.550 68.868 -0.012 0.000 1.103 19 T HN 0.636 nan 8.240 nan 0.000 0.496 20 V N 3.020 122.929 119.914 -0.009 0.000 3.484 20 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 20 V C 0.627 176.715 176.094 -0.011 0.000 1.116 20 V CA 0.031 62.323 62.300 -0.013 0.000 1.187 20 V CB -0.014 31.806 31.823 -0.006 0.000 1.062 20 V HN 1.096 nan 8.190 nan 0.000 0.489 21 R N 0.517 121.001 120.500 -0.028 0.000 2.917 21 R HA 0.627 4.967 4.340 -0.000 0.000 0.092 21 R C -0.368 175.883 176.300 -0.083 0.000 0.538 21 R CA -0.764 55.317 56.100 -0.032 0.000 0.340 21 R CB 0.287 30.596 30.300 0.014 0.000 0.324 21 R HN 0.591 nan 8.270 nan 0.000 0.318 22 L N 0.738 121.919 121.223 -0.069 0.000 2.798 22 L HA 0.470 4.810 4.340 -0.000 0.000 0.230 22 L C -0.543 176.292 176.870 -0.057 0.000 1.868 22 L CA -0.849 53.938 54.840 -0.088 0.000 2.126 22 L CB 0.544 42.558 42.059 -0.075 0.000 2.569 22 L HN 0.428 nan 8.230 nan 0.000 0.592 23 E N -0.149 120.030 120.200 -0.036 0.000 2.288 23 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 23 E C -0.665 175.925 176.600 -0.018 0.000 0.885 23 E CA -0.782 55.602 56.400 -0.027 0.000 0.767 23 E CB 2.428 32.135 29.700 0.012 0.000 1.220 23 E HN 0.332 nan 8.360 nan 0.000 0.427 24 K N 0.422 120.808 120.400 -0.024 0.000 1.981 24 K HA -0.056 4.264 4.320 -0.000 0.000 0.227 24 K C 1.148 177.753 176.600 0.008 0.000 1.030 24 K CA 1.624 57.904 56.287 -0.012 0.000 1.042 24 K CB 0.022 32.530 32.500 0.013 0.000 0.749 24 K HN 0.502 nan 8.250 nan 0.000 0.445 25 L N -2.289 118.945 121.223 0.019 0.000 1.344 25 L HA -0.131 4.209 4.340 -0.000 0.000 0.054 25 L C 1.224 178.113 176.870 0.032 0.000 1.599 25 L CA 0.399 55.256 54.840 0.029 0.000 1.066 25 L CB -0.289 41.792 42.059 0.037 0.000 2.082 25 L HN 0.338 nan 8.230 nan 0.000 0.423 26 D N 0.706 121.126 120.400 0.033 0.000 2.178 26 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 26 D C 0.470 176.789 176.300 0.032 0.000 0.980 26 D CA 1.302 55.322 54.000 0.033 0.000 0.842 26 D CB 1.012 41.833 40.800 0.034 0.000 0.948 26 D HN 0.146 nan 8.370 nan 0.000 0.472 27 I N -1.337 119.252 120.570 0.032 0.000 2.608 27 I HA 0.461 4.631 4.170 -0.000 0.000 0.303 27 I C -2.070 174.068 176.117 0.036 0.000 1.865 27 I CA -0.792 60.528 61.300 0.033 0.000 0.936 27 I CB 1.602 39.621 38.000 0.031 0.000 1.476 27 I HN 0.116 nan 8.210 nan 0.000 0.610 28 A N 2.495 125.333 122.820 0.030 0.000 2.374 28 A HA 0.847 5.167 4.320 -0.000 0.000 0.317 28 A C 0.004 177.603 177.584 0.026 0.000 1.094 28 A CA 0.457 52.508 52.037 0.023 0.000 0.765 28 A CB 1.842 20.837 19.000 -0.009 0.000 1.268 28 A HN 1.039 nan 8.150 nan 0.000 0.438 29 T N -0.530 114.047 114.554 0.037 0.000 3.320 29 T HA 0.453 4.803 4.350 -0.000 0.000 0.265 29 T C 0.784 175.509 174.700 0.043 0.000 0.835 29 T CA 1.660 63.780 62.100 0.033 0.000 0.839 29 T CB -0.773 68.116 68.868 0.035 0.000 1.241 29 T HN 2.761 nan 8.240 nan 0.000 0.654 30 G N 0.912 109.768 108.800 0.093 0.000 2.250 30 G HA2 0.293 4.253 3.960 -0.000 0.000 0.196 30 G HA3 0.293 4.253 3.960 -0.000 0.000 0.196 30 G C -0.321 174.663 174.900 0.141 0.000 1.308 30 G CA 0.796 45.961 45.100 0.109 0.000 1.207 30 G HN 0.789 nan 8.290 nan 0.000 0.505 31 E N -1.560 118.687 120.200 0.078 0.000 3.374 31 E HA 0.041 4.391 4.350 -0.000 0.000 0.319 31 E C 0.581 177.190 176.600 0.014 0.000 1.492 31 E CA 2.863 59.287 56.400 0.040 0.000 1.899 31 E CB -1.232 28.479 29.700 0.020 0.000 1.894 31 E HN 1.900 nan 8.360 nan 0.000 0.484 32 T N -3.742 110.772 114.554 -0.067 0.000 2.636 32 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 32 T C -0.990 173.640 174.700 -0.117 0.000 1.849 32 T CA -0.148 61.838 62.100 -0.191 0.000 0.963 32 T CB 0.457 69.275 68.868 -0.083 0.000 1.907 32 T HN 0.444 nan 8.240 nan 0.000 0.496 33 V N 0.676 120.550 119.914 -0.067 0.000 3.400 33 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 33 V C -0.796 175.400 176.094 0.170 0.000 1.617 33 V CA -0.036 62.327 62.300 0.104 0.000 1.044 33 V CB 0.430 32.430 31.823 0.296 0.000 0.858 33 V HN 0.907 nan 8.190 nan 0.000 0.425 34 E N 0.409 120.705 120.200 0.159 0.000 2.987 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.173 34 E C -0.891 175.831 176.600 0.204 0.000 1.485 34 E CA 0.507 56.987 56.400 0.134 0.000 0.733 34 E CB -1.470 28.259 29.700 0.048 0.000 1.105 34 E HN 0.576 nan 8.360 nan 0.000 0.390 35 F N 0.745 120.670 119.950 -0.043 0.000 2.332 35 F HA 0.482 5.009 4.527 0.000 0.000 0.368 35 F C 1.122 176.909 175.800 -0.020 0.000 1.110 35 F CA -0.512 57.471 58.000 -0.028 0.000 1.087 35 F CB 1.175 40.168 39.000 -0.013 0.000 1.235 35 F HN 0.348 nan 8.300 nan 0.000 0.470 36 A N 4.159 127.006 122.820 0.044 0.000 2.407 36 A HA 0.269 4.589 4.320 -0.000 0.000 0.248 36 A C 0.568 178.147 177.584 -0.009 0.000 1.082 36 A CA -0.545 51.496 52.037 0.007 0.000 0.785 36 A CB 0.333 19.307 19.000 -0.044 0.000 1.020 36 A HN 0.863 nan 8.150 nan 0.000 0.489 37 E N 0.654 120.822 120.200 -0.052 0.000 4.213 37 E HA 0.441 4.791 4.350 -0.000 0.000 0.562 37 E C 0.295 176.727 176.600 -0.279 0.000 0.538 37 E CA 0.102 56.382 56.400 -0.201 0.000 3.571 37 E CB -0.229 29.338 29.700 -0.222 0.000 2.299 37 E HN 0.874 nan 8.360 nan 0.000 0.416 38 V N -2.804 116.840 119.914 -0.451 0.000 3.167 38 V HA 0.325 4.446 4.120 -0.000 0.000 0.310 38 V C -0.005 175.965 176.094 -0.207 0.000 1.207 38 V CA -1.123 60.998 62.300 -0.299 0.000 1.059 38 V CB 1.309 32.939 31.823 -0.321 0.000 1.079 38 V HN 0.605 nan 8.190 nan 0.000 0.446 39 L N 1.874 123.043 121.223 -0.090 0.000 2.858 39 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 39 L C 1.465 178.321 176.870 -0.023 0.000 1.416 39 L CA 0.298 55.116 54.840 -0.038 0.000 1.182 39 L CB -0.088 41.983 42.059 0.020 0.000 1.564 39 L HN 0.903 nan 8.230 nan 0.000 0.436 40 M N 1.116 120.682 119.600 -0.056 0.000 2.541 40 M HA 0.160 4.640 4.480 -0.000 0.000 0.252 40 M C 0.801 177.016 176.300 -0.141 0.000 1.125 40 M CA 0.142 55.451 55.300 0.016 0.000 1.091 40 M CB -0.514 32.267 32.600 0.302 0.000 1.420 40 M HN 0.338 nan 8.290 nan 0.000 0.486 41 I N 0.401 120.910 120.570 -0.102 0.000 3.229 41 I HA -0.079 4.091 4.170 -0.000 0.000 0.341 41 I C 0.832 176.831 176.117 -0.196 0.000 1.181 41 I CA 0.596 61.843 61.300 -0.088 0.000 1.491 41 I CB -0.450 37.512 38.000 -0.064 0.000 1.281 41 I HN 0.298 nan 8.210 nan 0.000 0.524 42 A N 4.004 126.759 122.820 -0.108 0.000 2.543 42 A HA 0.185 4.505 4.320 -0.000 0.000 0.258 42 A C 1.045 178.583 177.584 -0.077 0.000 1.391 42 A CA 0.389 52.351 52.037 -0.126 0.000 1.066 42 A CB -1.695 17.291 19.000 -0.023 0.000 0.972 42 A HN 1.021 nan 8.150 nan 0.000 0.560 43 N N -2.575 116.068 118.700 -0.094 0.000 2.878 43 N HA -0.257 4.483 4.740 -0.000 0.000 0.247 43 N C 1.023 176.524 175.510 -0.016 0.000 1.021 43 N CA 1.279 54.305 53.050 -0.041 0.000 0.873 43 N CB -1.015 37.462 38.487 -0.016 0.000 1.128 43 N HN 1.344 nan 8.380 nan 0.000 0.571 44 G N -0.765 108.030 108.800 -0.007 0.000 2.363 44 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.238 44 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.238 44 G C 0.389 175.325 174.900 0.060 0.000 1.062 44 G CA 1.220 46.334 45.100 0.023 0.000 0.629 44 G HN 0.628 nan 8.290 nan 0.000 0.514 45 E N -1.359 118.864 120.200 0.039 0.000 4.067 45 E HA -0.232 4.118 4.350 -0.000 0.000 0.346 45 E C 0.013 176.623 176.600 0.018 0.000 0.613 45 E CA 1.516 57.957 56.400 0.068 0.000 1.252 45 E CB -0.682 29.127 29.700 0.182 0.000 1.731 45 E HN 0.507 nan 8.360 nan 0.000 0.406 46 E N 0.736 120.905 120.200 -0.052 0.000 2.167 46 E HA 0.424 4.774 4.350 -0.000 0.000 0.247 46 E C -0.432 176.097 176.600 -0.118 0.000 0.961 46 E CA -0.036 56.271 56.400 -0.155 0.000 0.797 46 E CB 1.181 30.680 29.700 -0.334 0.000 1.182 46 E HN 0.171 nan 8.360 nan 0.000 0.437 47 V N 2.090 121.955 119.914 -0.081 0.000 3.314 47 V HA 0.025 4.145 4.120 -0.000 0.000 0.294 47 V C 0.082 176.155 176.094 -0.035 0.000 1.864 47 V CA -0.429 61.837 62.300 -0.057 0.000 0.968 47 V CB 1.115 32.912 31.823 -0.043 0.000 1.101 47 V HN 0.557 nan 8.190 nan 0.000 0.484 48 K N 1.536 121.922 120.400 -0.024 0.000 2.585 48 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 48 K C 0.480 177.077 176.600 -0.005 0.000 1.037 48 K CA 1.473 57.753 56.287 -0.013 0.000 0.964 48 K CB -0.199 32.295 32.500 -0.010 0.000 0.787 48 K HN 0.453 nan 8.250 nan 0.000 0.488 49 I N 2.077 122.643 120.570 -0.007 0.000 3.137 49 I HA 0.214 4.384 4.170 -0.000 0.000 0.343 49 I C 0.167 176.288 176.117 0.007 0.000 1.394 49 I CA -0.703 60.598 61.300 0.002 0.000 0.952 49 I CB 0.060 38.061 38.000 0.001 0.000 1.921 49 I HN 0.036 nan 8.210 nan 0.000 0.530 50 G N 1.660 110.467 108.800 0.012 0.000 2.378 50 G HA2 0.444 4.404 3.960 -0.000 0.000 0.255 50 G HA3 0.444 4.404 3.960 -0.000 0.000 0.255 50 G C -0.268 174.651 174.900 0.032 0.000 1.270 50 G CA 0.027 45.143 45.100 0.027 0.000 0.876 50 G HN 0.123 nan 8.290 nan 0.000 0.521 51 V N 4.233 124.169 119.914 0.035 0.000 2.823 51 V HA 0.295 4.415 4.120 -0.000 0.000 0.312 51 V C -1.434 174.695 176.094 0.058 0.000 1.072 51 V CA -1.246 61.080 62.300 0.044 0.000 0.937 51 V CB 2.312 34.160 31.823 0.042 0.000 1.013 51 V HN 0.537 nan 8.190 nan 0.000 0.430 52 P HA -0.095 nan 4.420 nan 0.000 0.210 52 P C 0.163 177.555 177.300 0.153 0.000 1.185 52 P CA 1.180 64.340 63.100 0.101 0.000 0.924 52 P CB 0.099 31.856 31.700 0.095 0.000 0.786 53 F N -1.324 118.643 119.950 0.029 0.000 2.371 53 F HA 0.104 4.631 4.527 -0.000 0.000 0.329 53 F C 1.547 177.370 175.800 0.038 0.000 1.107 53 F CA -0.804 57.216 58.000 0.033 0.000 1.137 53 F CB 0.429 39.447 39.000 0.030 0.000 1.214 53 F HN -0.328 nan 8.300 nan 0.000 0.536 54 V N 1.420 121.202 119.914 -0.219 0.000 2.221 54 V HA -0.202 3.918 4.120 -0.000 0.000 0.242 54 V C 0.431 176.401 176.094 -0.206 0.000 1.041 54 V CA 1.452 63.422 62.300 -0.550 0.000 0.995 54 V CB -0.455 30.771 31.823 -0.994 0.000 0.635 54 V HN 0.597 nan 8.190 nan 0.000 0.448 55 D N 1.171 121.657 120.400 0.142 0.000 2.659 55 D HA 0.081 4.721 4.640 -0.000 0.000 0.264 55 D C 0.382 176.788 176.300 0.176 0.000 1.329 55 D CA 1.132 55.350 54.000 0.364 0.000 0.963 55 D CB 0.284 41.364 40.800 0.466 0.000 1.136 55 D HN 0.482 nan 8.370 nan 0.000 0.554 56 G N 1.817 110.673 108.800 0.093 0.000 4.566 56 G HA2 0.524 4.484 3.960 -0.000 0.000 0.276 56 G HA3 0.524 4.484 3.960 -0.000 0.000 0.276 56 G C 0.256 175.183 174.900 0.045 0.000 1.248 56 G CA 0.065 45.201 45.100 0.060 0.000 0.858 56 G HN 0.669 nan 8.290 nan 0.000 0.549 57 G N -0.703 108.129 108.800 0.054 0.000 2.629 57 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 57 G HA3 0.222 4.182 3.960 -0.000 0.000 0.686 57 G C -0.220 174.704 174.900 0.040 0.000 1.232 57 G CA -0.305 44.818 45.100 0.038 0.000 0.803 57 G HN 1.282 nan 8.290 nan 0.000 0.638 58 V N 2.956 122.888 119.914 0.030 0.000 3.319 58 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 58 V C 1.627 177.730 176.094 0.014 0.000 1.094 58 V CA 0.823 63.138 62.300 0.026 0.000 1.106 58 V CB 0.759 32.592 31.823 0.017 0.000 1.099 58 V HN 2.375 nan 8.190 nan 0.000 0.476 59 I N 1.314 121.889 120.570 0.008 0.000 4.597 59 I HA -0.129 4.041 4.170 -0.000 0.000 0.126 59 I C -0.777 175.335 176.117 -0.008 0.000 1.125 59 I CA 0.696 61.993 61.300 -0.006 0.000 2.678 59 I CB -0.595 37.399 38.000 -0.011 0.000 1.753 59 I HN 0.616 nan 8.210 nan 0.000 0.329 60 K N 5.152 125.541 120.400 -0.017 0.000 2.664 60 K HA 0.843 5.163 4.320 -0.000 0.000 0.298 60 K C -0.909 175.670 176.600 -0.034 0.000 1.152 60 K CA 0.081 56.356 56.287 -0.020 0.000 1.038 60 K CB 1.733 34.224 32.500 -0.016 0.000 1.342 60 K HN 1.045 nan 8.250 nan 0.000 0.496 61 A N 2.341 125.142 122.820 -0.032 0.000 2.606 61 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 61 A C -1.307 176.269 177.584 -0.014 0.000 1.082 61 A CA -0.704 51.309 52.037 -0.040 0.000 0.685 61 A CB 1.211 20.169 19.000 -0.069 0.000 1.284 61 A HN 0.377 nan 8.150 nan 0.000 0.408 62 E N -0.137 120.066 120.200 0.004 0.000 2.222 62 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 62 E C -0.599 176.023 176.600 0.037 0.000 0.982 62 E CA -0.546 55.868 56.400 0.023 0.000 0.842 62 E CB 1.722 31.444 29.700 0.036 0.000 1.144 62 E HN 0.404 nan 8.360 nan 0.000 0.397 63 V N 2.227 122.165 119.914 0.040 0.000 2.546 63 V HA 0.189 4.309 4.120 -0.000 0.000 0.284 63 V C 0.054 176.198 176.094 0.084 0.000 1.050 63 V CA -0.830 61.507 62.300 0.061 0.000 0.981 63 V CB 1.089 32.939 31.823 0.045 0.000 0.990 63 V HN 0.555 nan 8.190 nan 0.000 0.474 64 V N 2.537 122.525 119.914 0.124 0.000 2.614 64 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 64 V C 0.993 177.161 176.094 0.124 0.000 1.049 64 V CA 0.494 62.878 62.300 0.140 0.000 1.038 64 V CB 0.570 32.506 31.823 0.188 0.000 0.980 64 V HN 0.951 nan 8.190 nan 0.000 0.481 65 A N 2.455 125.346 122.820 0.119 0.000 1.887 65 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 65 A C 1.093 178.783 177.584 0.177 0.000 1.198 65 A CA 1.016 53.115 52.037 0.104 0.000 0.628 65 A CB -0.773 18.265 19.000 0.065 0.000 0.847 65 A HN 1.544 nan 8.150 nan 0.000 0.449 66 H N -1.635 117.430 119.070 -0.007 0.000 3.012 66 H HA -0.118 4.438 4.556 0.000 0.000 0.346 66 H C 1.155 176.474 175.328 -0.014 0.000 1.292 66 H CA 0.321 56.355 56.048 -0.022 0.000 1.211 66 H CB -1.356 28.385 29.762 -0.035 0.000 1.537 66 H HN 0.439 nan 8.280 nan 0.000 0.446 67 G N 0.390 109.200 108.800 0.017 0.000 2.464 67 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 67 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 67 G C 0.511 175.400 174.900 -0.017 0.000 1.218 67 G CA 0.951 46.054 45.100 0.005 0.000 0.794 67 G HN 0.419 nan 8.290 nan 0.000 0.542 68 R N -0.434 120.034 120.500 -0.053 0.000 2.549 68 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 68 R C -0.743 175.505 176.300 -0.087 0.000 1.164 68 R CA -0.142 55.923 56.100 -0.057 0.000 0.973 68 R CB 1.052 31.328 30.300 -0.039 0.000 1.210 68 R HN 0.250 nan 8.270 nan 0.000 0.422 69 G N 2.736 111.472 108.800 -0.105 0.000 3.102 69 G HA2 0.547 4.507 3.960 -0.000 0.000 0.345 69 G HA3 0.547 4.507 3.960 -0.000 0.000 0.345 69 G C -0.724 174.139 174.900 -0.062 0.000 1.200 69 G CA -0.150 44.884 45.100 -0.109 0.000 1.163 69 G HN 0.612 nan 8.290 nan 0.000 0.465 70 E N 0.331 120.499 120.200 -0.053 0.000 2.049 70 E HA 0.563 4.913 4.350 -0.000 0.000 0.196 70 E C -0.691 175.860 176.600 -0.081 0.000 1.255 70 E CA -1.090 55.276 56.400 -0.056 0.000 0.906 70 E CB 0.834 30.498 29.700 -0.059 0.000 1.970 70 E HN 0.159 nan 8.360 nan 0.000 0.509 71 K N -0.844 119.479 120.400 -0.128 0.000 0.847 71 K HA -0.123 4.197 4.320 -0.000 0.000 0.800 71 K C -0.477 175.951 176.600 -0.287 0.000 2.306 71 K CA 1.095 57.269 56.287 -0.190 0.000 1.514 71 K CB -1.005 31.415 32.500 -0.133 0.000 2.737 71 K HN 0.520 nan 8.250 nan 0.000 0.219 72 V N -3.255 116.409 119.914 -0.417 0.000 5.335 72 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 72 V C 0.551 176.377 176.094 -0.447 0.000 1.594 72 V CA 0.475 62.395 62.300 -0.633 0.000 0.784 72 V CB 1.758 32.671 31.823 -1.517 0.000 1.311 72 V HN 0.865 nan 8.190 nan 0.000 0.439 73 K N -0.899 119.193 120.400 -0.512 0.000 2.350 73 K HA 0.316 4.636 4.320 -0.000 0.000 0.160 73 K C 0.128 176.614 176.600 -0.189 0.000 1.946 73 K CA 0.353 56.475 56.287 -0.275 0.000 1.138 73 K CB 1.179 33.553 32.500 -0.210 0.000 1.916 73 K HN 0.909 nan 8.250 nan 0.000 0.522 74 I N 2.377 122.864 120.570 -0.140 0.000 6.173 74 I HA -0.244 3.926 4.170 -0.000 0.000 0.126 74 I C -1.349 174.739 176.117 -0.047 0.000 1.365 74 I CA 0.691 61.995 61.300 0.008 0.000 2.531 74 I CB 0.282 38.286 38.000 0.006 0.000 2.545 74 I HN -0.024 nan 8.210 nan 0.000 0.297 75 V N 4.668 124.538 119.914 -0.073 0.000 2.612 75 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 75 V C 0.566 176.643 176.094 -0.029 0.000 1.059 75 V CA -0.419 61.813 62.300 -0.113 0.000 0.886 75 V CB 1.473 33.061 31.823 -0.391 0.000 1.007 75 V HN 0.938 nan 8.190 nan 0.000 0.426 76 K N 2.699 123.162 120.400 0.105 0.000 1.971 76 K HA -0.012 4.308 4.320 -0.000 0.000 0.221 76 K C -0.066 176.697 176.600 0.273 0.000 1.050 76 K CA 2.045 58.421 56.287 0.148 0.000 0.967 76 K CB -0.182 32.398 32.500 0.133 0.000 0.733 76 K HN 0.707 nan 8.250 nan 0.000 0.445 77 F N 0.569 120.519 119.950 0.001 0.000 2.197 77 F HA -0.204 4.323 4.527 0.000 0.000 0.364 77 F C -0.526 175.299 175.800 0.042 0.000 1.124 77 F CA 0.872 58.876 58.000 0.007 0.000 1.235 77 F CB -0.818 38.167 39.000 -0.025 0.000 1.829 77 F HN 0.255 nan 8.300 nan 0.000 0.763 78 R N 2.384 122.930 120.500 0.078 0.000 2.538 78 R HA 0.680 5.020 4.340 -0.000 0.000 0.292 78 R C -0.187 176.113 176.300 0.001 0.000 1.008 78 R CA -1.187 54.955 56.100 0.070 0.000 0.896 78 R CB 2.308 32.650 30.300 0.071 0.000 1.187 78 R HN 0.340 nan 8.270 nan 0.000 0.440 79 R N 1.383 121.887 120.500 0.008 0.000 2.607 79 R HA 0.588 4.928 4.340 -0.000 0.000 0.261 79 R C -0.455 175.834 176.300 -0.019 0.000 1.051 79 R CA -0.861 55.227 56.100 -0.020 0.000 1.110 79 R CB 1.141 31.434 30.300 -0.011 0.000 1.158 79 R HN 0.657 nan 8.270 nan 0.000 0.543 80 R N -0.419 120.062 120.500 -0.033 0.000 2.633 80 R HA 0.342 4.682 4.340 -0.000 0.000 0.256 80 R C -0.963 175.298 176.300 -0.065 0.000 1.131 80 R CA -1.116 54.958 56.100 -0.044 0.000 0.994 80 R CB 0.697 30.964 30.300 -0.054 0.000 1.261 80 R HN 0.222 nan 8.270 nan 0.000 0.446 81 K N 0.908 121.263 120.400 -0.075 0.000 2.851 81 K HA 0.150 4.470 4.320 -0.000 0.000 0.321 81 K C 0.695 177.132 176.600 -0.271 0.000 0.977 81 K CA -0.306 55.903 56.287 -0.131 0.000 1.366 81 K CB -0.137 32.325 32.500 -0.062 0.000 1.524 81 K HN 0.765 nan 8.250 nan 0.000 0.683 82 H N -0.153 118.448 119.070 -0.781 0.000 2.648 82 H HA 0.084 4.640 4.556 -0.000 0.000 0.265 82 H C 0.211 175.040 175.328 -0.831 0.000 0.961 82 H CA 0.674 56.204 56.048 -0.863 0.000 1.185 82 H CB 0.614 29.781 29.762 -0.991 0.000 1.449 82 H HN 0.408 nan 8.280 nan 0.000 0.523 83 Y N -0.036 120.335 120.300 0.119 0.000 2.499 83 Y HA 0.290 4.840 4.550 -0.000 0.000 0.253 83 Y C 0.926 176.839 175.900 0.021 0.000 1.105 83 Y CA -0.633 57.513 58.100 0.076 0.000 1.240 83 Y CB 0.594 39.125 38.460 0.118 0.000 1.289 83 Y HN 0.020 nan 8.280 nan 0.000 0.534 84 R N 1.707 122.246 120.500 0.065 0.000 3.080 84 R HA 0.764 5.104 4.340 -0.000 0.000 0.248 84 R C -1.511 174.783 176.300 -0.010 0.000 1.324 84 R CA -1.239 54.890 56.100 0.047 0.000 1.036 84 R CB 1.343 31.691 30.300 0.080 0.000 1.360 84 R HN 0.041 nan 8.270 nan 0.000 0.479 85 K N -0.237 120.161 120.400 -0.004 0.000 2.530 85 K HA 0.052 4.372 4.320 -0.000 0.000 0.338 85 K C -0.360 176.235 176.600 -0.009 0.000 1.340 85 K CA -0.504 55.774 56.287 -0.015 0.000 1.096 85 K CB 1.077 33.563 32.500 -0.023 0.000 1.398 85 K HN 0.744 nan 8.250 nan 0.000 0.503 86 Q N 1.125 120.918 119.800 -0.010 0.000 2.561 86 Q HA -0.136 4.204 4.340 -0.000 0.000 0.217 86 Q C 0.266 176.264 176.000 -0.004 0.000 0.980 86 Q CA 0.346 56.135 55.803 -0.024 0.000 0.927 86 Q CB 0.024 28.739 28.738 -0.039 0.000 0.980 86 Q HN 0.679 nan 8.270 nan 0.000 0.525 87 Q N 1.499 121.306 119.800 0.011 0.000 2.851 87 Q HA 0.004 4.344 4.340 -0.000 0.000 0.319 87 Q C -0.671 175.350 176.000 0.036 0.000 1.225 87 Q CA 1.247 57.068 55.803 0.029 0.000 1.110 87 Q CB -0.680 28.064 28.738 0.012 0.000 1.128 87 Q HN 0.492 nan 8.270 nan 0.000 0.440 88 G N 3.352 112.193 108.800 0.070 0.000 1.968 88 G HA2 0.246 4.206 3.960 -0.000 0.000 0.183 88 G HA3 0.246 4.206 3.960 -0.000 0.000 0.183 88 G C -1.832 173.150 174.900 0.137 0.000 1.665 88 G CA -0.656 44.486 45.100 0.071 0.000 1.015 88 G HN 0.722 nan 8.290 nan 0.000 0.624 89 H N 0.213 119.292 119.070 0.015 0.000 2.984 89 H HA 0.830 5.386 4.556 -0.000 0.000 0.298 89 H C -1.180 174.140 175.328 -0.013 0.000 1.378 89 H CA -0.961 55.088 56.048 0.001 0.000 1.241 89 H CB 2.066 31.843 29.762 0.026 0.000 1.894 89 H HN 0.926 nan 8.280 nan 0.000 0.511 90 R N 2.415 122.815 120.500 -0.166 0.000 2.808 90 R HA 0.382 4.722 4.340 -0.000 0.000 0.254 90 R C -2.094 173.904 176.300 -0.503 0.000 1.145 90 R CA -0.403 55.502 56.100 -0.324 0.000 1.066 90 R CB 1.023 31.241 30.300 -0.136 0.000 1.268 90 R HN 0.522 nan 8.270 nan 0.000 0.447 91 Q N 5.306 124.769 119.800 -0.561 0.000 2.295 91 Q HA 0.409 4.749 4.340 -0.000 0.000 0.259 91 Q C -1.394 174.306 176.000 -0.500 0.000 0.966 91 Q CA -0.317 55.140 55.803 -0.577 0.000 0.763 91 Q CB 1.302 29.816 28.738 -0.374 0.000 1.283 91 Q HN 0.716 nan 8.270 nan 0.000 0.445 92 W N 3.356 124.464 121.300 -0.319 0.000 3.017 92 W HA 0.755 5.415 4.660 -0.000 0.000 0.341 92 W C -0.989 175.280 176.519 -0.415 0.000 1.180 92 W CA -1.040 55.965 57.345 -0.567 0.000 1.097 92 W CB 0.626 29.782 29.460 -0.508 0.000 1.468 92 W HN 0.329 nan 8.180 nan 0.000 0.584 93 F N -1.457 118.717 119.950 0.373 0.000 2.679 93 F HA 0.675 5.202 4.527 0.000 0.000 0.341 93 F C 0.958 176.836 175.800 0.129 0.000 1.095 93 F CA -1.066 57.071 58.000 0.229 0.000 1.004 93 F CB 0.800 39.858 39.000 0.098 0.000 1.388 93 F HN 0.358 nan 8.300 nan 0.000 0.505 94 T N -3.106 111.662 114.554 0.357 0.000 2.985 94 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 94 T C -0.364 174.415 174.700 0.132 0.000 1.021 94 T CA 0.471 62.663 62.100 0.152 0.000 0.957 94 T CB -0.979 67.924 68.868 0.058 0.000 1.047 94 T HN 0.798 nan 8.240 nan 0.000 0.511 95 D N 2.289 122.780 120.400 0.152 0.000 3.688 95 D HA -0.153 4.487 4.640 -0.000 0.000 0.214 95 D C 0.226 176.517 176.300 -0.015 0.000 1.071 95 D CA 0.554 54.572 54.000 0.030 0.000 1.124 95 D CB -1.805 39.019 40.800 0.040 0.000 0.760 95 D HN 0.662 nan 8.370 nan 0.000 0.383 96 V N -0.783 119.095 119.914 -0.060 0.000 2.763 96 V HA 0.055 4.175 4.120 -0.000 0.000 0.306 96 V C 1.686 177.721 176.094 -0.097 0.000 1.059 96 V CA -0.017 62.212 62.300 -0.119 0.000 1.138 96 V CB 1.395 33.078 31.823 -0.234 0.000 0.940 96 V HN 0.454 nan 8.190 nan 0.000 0.489 97 K N 3.813 124.156 120.400 -0.094 0.000 1.978 97 K HA 0.196 4.516 4.320 -0.000 0.000 0.221 97 K C 0.448 177.019 176.600 -0.048 0.000 1.036 97 K CA 1.521 57.773 56.287 -0.058 0.000 0.996 97 K CB -0.320 32.151 32.500 -0.048 0.000 0.755 97 K HN 0.829 nan 8.250 nan 0.000 0.445 98 I N 0.072 120.614 120.570 -0.047 0.000 8.150 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.126 98 I C 0.833 176.956 176.117 0.009 0.000 1.852 98 I CA 0.970 62.269 61.300 -0.001 0.000 2.037 98 I CB -1.605 36.407 38.000 0.021 0.000 3.778 98 I HN 0.744 nan 8.210 nan 0.000 0.169 99 T N 2.113 116.679 114.554 0.021 0.000 3.039 99 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 99 T C 0.997 175.701 174.700 0.007 0.000 1.052 99 T CA 1.193 63.299 62.100 0.009 0.000 1.125 99 T CB 0.494 69.370 68.868 0.012 0.000 0.908 99 T HN 2.379 nan 8.240 nan 0.000 0.473 100 G N 3.036 111.851 108.800 0.026 0.000 3.379 100 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.653 100 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.653 100 G C -0.012 174.895 174.900 0.011 0.000 0.872 100 G CA -0.332 44.782 45.100 0.022 0.000 0.754 100 G HN 0.453 nan 8.290 nan 0.000 0.467 101 I N 1.337 121.918 120.570 0.019 0.000 2.090 101 I HA 0.179 4.349 4.170 -0.000 0.000 0.160 101 I C 1.617 177.736 176.117 0.003 0.000 1.436 101 I CA 0.221 61.528 61.300 0.011 0.000 0.540 101 I CB -1.148 36.860 38.000 0.014 0.000 1.912 101 I HN 0.541 nan 8.210 nan 0.000 1.138 102 S N -0.293 115.408 115.700 0.001 0.000 2.687 102 S HA 0.610 5.080 4.470 -0.000 0.000 0.283 102 S C 0.207 174.807 174.600 -0.001 0.000 1.170 102 S CA -0.553 57.645 58.200 -0.004 0.000 1.008 102 S CB 1.646 64.842 63.200 -0.007 0.000 1.026 102 S HN 0.691 nan 8.310 nan 0.000 0.541 103 A N 0.000 122.819 122.820 -0.002 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.038 52.037 0.002 0.000 0.836 103 A CB 0.000 19.003 19.000 0.005 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486