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 1efi_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 P HA 0.236 nan 4.420 nan 0.000 0.266 2 P C 0.163 177.468 177.300 0.009 0.000 1.193 2 P CA 0.068 63.176 63.100 0.013 0.000 0.770 2 P CB 0.437 32.150 31.700 0.021 0.000 0.836 3 Q N -0.213 119.590 119.800 0.005 0.000 2.246 3 Q HA 0.125 4.491 4.340 0.044 0.000 0.222 3 Q C 0.304 176.303 176.000 -0.001 0.000 0.851 3 Q CA 0.430 56.234 55.803 0.002 0.000 0.945 3 Q CB 0.638 29.377 28.738 0.001 0.000 1.122 3 Q HN 0.697 nan 8.270 nan 0.000 0.508 4 T N -3.570 110.983 114.554 -0.002 0.000 2.816 4 T HA 0.390 4.766 4.350 0.044 0.000 0.299 4 T C 0.621 175.314 174.700 -0.011 0.000 1.230 4 T CA -0.794 61.301 62.100 -0.008 0.000 1.007 4 T CB 1.032 69.893 68.868 -0.011 0.000 1.289 4 T HN 0.025 nan 8.240 nan 0.000 0.508 5 I N 0.558 121.116 120.570 -0.021 0.000 2.286 5 I HA -0.137 4.060 4.170 0.044 0.000 0.248 5 I C 2.184 178.282 176.117 -0.032 0.000 1.115 5 I CA 1.656 62.936 61.300 -0.034 0.000 1.392 5 I CB -0.226 37.745 38.000 -0.049 0.000 1.065 5 I HN 0.861 nan 8.210 nan 0.000 0.418 6 T N 0.153 114.692 114.554 -0.026 0.000 2.821 6 T HA -0.221 4.156 4.350 0.044 0.000 0.267 6 T C 1.734 176.430 174.700 -0.006 0.000 1.046 6 T CA 1.599 63.687 62.100 -0.021 0.000 1.139 6 T CB -0.192 68.664 68.868 -0.020 0.000 0.871 6 T HN 0.455 nan 8.240 nan 0.000 0.454 7 E N 0.588 120.787 120.200 -0.002 0.000 2.072 7 E HA -0.125 4.251 4.350 0.044 0.000 0.191 7 E C 2.138 178.751 176.600 0.021 0.000 0.985 7 E CA 1.010 57.414 56.400 0.007 0.000 0.801 7 E CB -0.099 29.603 29.700 0.004 0.000 0.750 7 E HN 0.484 nan 8.360 nan 0.000 0.452 8 L N -0.839 120.398 121.223 0.025 0.000 2.156 8 L HA -0.021 4.345 4.340 0.044 0.000 0.208 8 L C 2.392 179.322 176.870 0.100 0.000 1.095 8 L CA 1.162 56.037 54.840 0.059 0.000 0.770 8 L CB -1.168 40.923 42.059 0.052 0.000 0.914 8 L HN 0.105 nan 8.230 nan 0.000 0.439 9 c N 0.042 118.664 118.600 0.037 0.000 2.440 9 c HA -0.064 4.532 4.570 0.044 0.000 0.278 9 c C 2.938 177.086 174.090 0.097 0.000 1.295 9 c CA 1.314 57.657 56.329 0.022 0.000 1.738 9 c CB -1.106 41.375 42.510 -0.048 0.000 1.987 9 c HN 0.739 nan 8.230 nan 0.000 0.492 10 S N 0.249 115.985 115.700 0.061 0.000 2.507 10 S HA -0.098 4.398 4.470 0.044 0.000 0.235 10 S C 1.489 176.121 174.600 0.054 0.000 0.988 10 S CA 0.783 59.015 58.200 0.053 0.000 0.944 10 S CB -0.399 62.815 63.200 0.023 0.000 0.762 10 S HN 0.706 nan 8.310 nan 0.000 0.526 11 E N -0.384 119.852 120.200 0.060 0.000 2.347 11 E HA -0.020 4.356 4.350 0.044 0.000 0.196 11 E C -0.429 176.079 176.600 -0.153 0.000 1.008 11 E CA 0.488 56.856 56.400 -0.053 0.000 0.852 11 E CB 0.110 29.750 29.700 -0.100 0.000 0.783 11 E HN 0.538 nan 8.360 nan 0.000 0.505 12 Y N 0.565 120.901 120.300 0.061 0.000 2.403 12 Y HA 0.256 4.833 4.550 0.045 0.000 0.323 12 Y C 0.543 176.505 175.900 0.102 0.000 1.226 12 Y CA -0.707 57.457 58.100 0.108 0.000 1.235 12 Y CB 0.907 39.464 38.460 0.163 0.000 1.248 12 Y HN -0.295 nan 8.280 nan 0.000 0.489 13 R N 1.779 122.520 120.500 0.402 0.000 2.202 13 R HA 0.236 4.603 4.340 0.044 0.000 0.334 13 R C -0.588 175.913 176.300 0.335 0.000 1.036 13 R CA -0.417 55.846 56.100 0.271 0.000 0.878 13 R CB 0.009 30.436 30.300 0.212 0.000 1.067 13 R HN 0.877 nan 8.270 nan 0.000 0.457 14 N N 0.046 118.883 118.700 0.228 0.000 2.816 14 N HA -0.176 4.591 4.740 0.044 0.000 0.247 14 N C -0.879 174.766 175.510 0.226 0.000 1.100 14 N CA 0.830 54.007 53.050 0.212 0.000 0.687 14 N CB -0.910 37.703 38.487 0.210 0.000 1.003 14 N HN 0.753 nan 8.380 nan 0.000 0.554 15 T N -2.108 112.534 114.554 0.146 0.000 2.907 15 T HA 0.716 5.093 4.350 0.044 0.000 0.290 15 T C -0.701 174.015 174.700 0.027 0.000 1.066 15 T CA -0.853 61.258 62.100 0.018 0.000 1.012 15 T CB 2.885 71.669 68.868 -0.139 0.000 1.184 15 T HN 0.325 nan 8.240 nan 0.000 0.522 16 Q N 0.136 119.942 119.800 0.010 0.000 2.522 16 Q HA 0.566 4.932 4.340 0.044 0.000 0.285 16 Q C -1.785 174.228 176.000 0.022 0.000 0.982 16 Q CA -1.209 54.599 55.803 0.008 0.000 0.805 16 Q CB 1.427 30.164 28.738 -0.003 0.000 1.457 16 Q HN 0.562 nan 8.270 nan 0.000 0.394 17 I N 2.015 122.561 120.570 -0.039 0.000 2.385 17 I HA 0.348 4.545 4.170 0.044 0.000 0.294 17 I C -0.943 175.138 176.117 -0.060 0.000 0.988 17 I CA -0.580 60.705 61.300 -0.024 0.000 1.265 17 I CB 0.584 38.553 38.000 -0.052 0.000 1.388 17 I HN 0.657 nan 8.210 nan 0.000 0.480 18 Y N 3.290 123.537 120.300 -0.088 0.000 2.328 18 Y HA 0.263 4.841 4.550 0.047 0.000 0.336 18 Y C 0.574 176.403 175.900 -0.119 0.000 0.960 18 Y CA -0.526 57.535 58.100 -0.064 0.000 1.134 18 Y CB 1.852 40.296 38.460 -0.027 0.000 1.166 18 Y HN 0.404 nan 8.280 nan 0.000 0.464 19 T N 5.598 120.163 114.554 0.018 0.000 2.729 19 T HA 0.220 4.596 4.350 0.044 0.000 0.296 19 T C 1.138 175.807 174.700 -0.052 0.000 0.928 19 T CA -0.142 61.938 62.100 -0.033 0.000 1.045 19 T CB 0.363 69.208 68.868 -0.038 0.000 0.902 19 T HN 0.474 nan 8.240 nan 0.000 0.500 20 I N 2.608 123.096 120.570 -0.137 0.000 2.512 20 I HA 0.078 4.274 4.170 0.044 0.000 0.247 20 I C 1.589 177.612 176.117 -0.157 0.000 1.094 20 I CA 0.614 61.755 61.300 -0.265 0.000 1.427 20 I CB -1.036 36.638 38.000 -0.544 0.000 1.149 20 I HN 0.820 nan 8.210 nan 0.000 0.438 21 N N 2.548 121.186 118.700 -0.102 0.000 2.686 21 N HA -0.228 4.539 4.740 0.044 0.000 0.261 21 N C -0.758 174.746 175.510 -0.011 0.000 1.001 21 N CA 0.555 53.580 53.050 -0.042 0.000 0.764 21 N CB -0.460 38.010 38.487 -0.028 0.000 0.898 21 N HN 0.474 nan 8.380 nan 0.000 0.544 22 D N -0.257 120.151 120.400 0.013 0.000 2.683 22 D HA 0.198 4.865 4.640 0.044 0.000 0.246 22 D C -1.109 175.318 176.300 0.212 0.000 1.238 22 D CA -0.569 53.493 54.000 0.103 0.000 0.759 22 D CB 1.035 41.918 40.800 0.139 0.000 1.349 22 D HN 0.353 nan 8.370 nan 0.000 0.426 23 K N 1.103 121.627 120.400 0.207 0.000 2.107 23 K HA 0.527 4.873 4.320 0.044 0.000 0.251 23 K C 0.145 176.926 176.600 0.302 0.000 1.012 23 K CA -0.648 55.761 56.287 0.204 0.000 0.920 23 K CB 0.908 33.458 32.500 0.083 0.000 1.033 23 K HN 0.370 nan 8.250 nan 0.000 0.478 24 I N 2.724 123.414 120.570 0.200 0.000 2.556 24 I HA -0.099 4.097 4.170 0.044 0.000 0.284 24 I C 1.243 177.410 176.117 0.084 0.000 1.114 24 I CA -0.335 60.946 61.300 -0.032 0.000 1.418 24 I CB 0.802 38.845 38.000 0.072 0.000 1.394 24 I HN 0.677 nan 8.210 nan 0.000 0.552 25 L N 6.212 127.403 121.223 -0.053 0.000 2.049 25 L HA 0.042 4.409 4.340 0.044 0.000 0.203 25 L C 0.940 177.882 176.870 0.120 0.000 1.074 25 L CA 1.419 56.297 54.840 0.063 0.000 0.749 25 L CB -0.055 42.016 42.059 0.020 0.000 0.907 25 L HN 0.762 nan 8.230 nan 0.000 0.439 26 S N -2.252 113.418 115.700 -0.051 0.000 2.569 26 S HA 0.491 4.987 4.470 0.044 0.000 0.280 26 S C -1.234 173.183 174.600 -0.304 0.000 1.111 26 S CA -0.611 57.494 58.200 -0.159 0.000 0.887 26 S CB 1.455 64.585 63.200 -0.118 0.000 1.095 26 S HN 0.207 nan 8.310 nan 0.000 0.476 27 Y N 0.838 120.755 120.300 -0.639 0.000 2.373 27 Y HA 0.658 5.208 4.550 -0.000 0.000 0.336 27 Y C -1.067 174.631 175.900 -0.335 0.000 0.979 27 Y CA -0.183 57.593 58.100 -0.540 0.000 1.080 27 Y CB 2.161 40.105 38.460 -0.859 0.000 1.190 27 Y HN 0.863 nan 8.280 nan 0.000 0.446 28 T N 6.319 120.395 114.554 -0.797 0.000 2.861 28 T HA 0.326 4.702 4.350 0.044 0.000 0.287 28 T C -1.560 172.704 174.700 -0.727 0.000 1.003 28 T CA -0.778 60.981 62.100 -0.570 0.000 0.977 28 T CB 1.426 70.106 68.868 -0.313 0.000 0.996 28 T HN 0.682 nan 8.240 nan 0.000 0.448 29 E N 1.732 121.653 120.200 -0.465 0.000 2.246 29 E HA 0.530 4.907 4.350 0.044 0.000 0.266 29 E C -1.339 175.180 176.600 -0.135 0.000 0.880 29 E CA -0.531 55.690 56.400 -0.298 0.000 0.762 29 E CB 1.452 31.070 29.700 -0.138 0.000 1.180 29 E HN 0.533 nan 8.360 nan 0.000 0.416 30 S N 4.276 119.915 115.700 -0.102 0.000 2.500 30 S HA 0.388 4.884 4.470 0.044 0.000 0.301 30 S C 0.241 174.820 174.600 -0.035 0.000 1.092 30 S CA -0.663 57.500 58.200 -0.061 0.000 1.030 30 S CB 0.866 64.029 63.200 -0.062 0.000 1.031 30 S HN 0.667 nan 8.310 nan 0.000 0.483 31 M N 3.623 123.210 119.600 -0.022 0.000 2.405 31 M HA 0.582 5.089 4.480 0.044 0.000 0.292 31 M C 0.384 176.677 176.300 -0.012 0.000 1.111 31 M CA -0.597 54.696 55.300 -0.012 0.000 0.979 31 M CB 0.258 32.855 32.600 -0.004 0.000 1.426 31 M HN 0.484 nan 8.290 nan 0.000 0.509 32 A N 1.644 124.454 122.820 -0.016 0.000 2.462 32 A HA 0.586 4.932 4.320 0.044 0.000 0.243 32 A C 0.855 178.432 177.584 -0.011 0.000 1.076 32 A CA 0.036 52.065 52.037 -0.014 0.000 0.773 32 A CB -0.216 18.773 19.000 -0.018 0.000 1.010 32 A HN 0.620 nan 8.150 nan 0.000 0.493 33 G N 0.936 109.731 108.800 -0.009 0.000 2.225 33 G HA2 0.340 4.327 3.960 0.044 0.000 0.245 33 G HA3 0.340 4.327 3.960 0.044 0.000 0.245 33 G C 0.571 175.467 174.900 -0.007 0.000 1.249 33 G CA 0.439 45.535 45.100 -0.006 0.000 0.919 33 G HN 1.011 nan 8.290 nan 0.000 0.486 34 K N 0.405 120.802 120.400 -0.005 0.000 3.547 34 K HA -0.156 4.190 4.320 0.044 0.000 0.309 34 K C 0.702 177.299 176.600 -0.005 0.000 1.324 34 K CA 1.189 57.474 56.287 -0.003 0.000 0.988 34 K CB -0.582 31.915 32.500 -0.005 0.000 1.261 34 K HN 0.480 nan 8.250 nan 0.000 0.444 35 R N 1.019 121.514 120.500 -0.009 0.000 2.661 35 R HA 0.110 4.477 4.340 0.044 0.000 0.429 35 R C -1.004 175.286 176.300 -0.018 0.000 1.044 35 R CA -0.174 55.918 56.100 -0.014 0.000 1.065 35 R CB 0.559 30.847 30.300 -0.020 0.000 1.377 35 R HN 0.163 nan 8.270 nan 0.000 0.600 36 E N 2.466 122.660 120.200 -0.011 0.000 1.858 36 E HA 0.171 4.547 4.350 0.044 0.000 0.267 36 E C 0.630 177.222 176.600 -0.014 0.000 1.215 36 E CA 0.219 56.611 56.400 -0.012 0.000 0.952 36 E CB 0.279 29.976 29.700 -0.005 0.000 1.058 36 E HN 0.285 nan 8.360 nan 0.000 0.407 37 M N -1.142 118.440 119.600 -0.029 0.000 2.924 37 M HA 0.671 5.177 4.480 0.044 0.000 0.271 37 M C -1.393 174.861 176.300 -0.077 0.000 1.280 37 M CA -1.216 54.064 55.300 -0.034 0.000 0.813 37 M CB 1.538 34.123 32.600 -0.025 0.000 1.658 37 M HN -0.034 nan 8.290 nan 0.000 0.467 38 V N 1.581 121.446 119.914 -0.082 0.000 2.656 38 V HA 0.662 4.808 4.120 0.044 0.000 0.307 38 V C -0.927 175.083 176.094 -0.141 0.000 1.051 38 V CA -0.509 61.687 62.300 -0.174 0.000 0.893 38 V CB 2.209 33.962 31.823 -0.117 0.000 0.999 38 V HN 0.725 nan 8.190 nan 0.000 0.426 39 I N 5.703 126.138 120.570 -0.225 0.000 2.498 39 I HA 0.612 4.808 4.170 0.044 0.000 0.290 39 I C -0.599 175.407 176.117 -0.185 0.000 1.032 39 I CA -0.592 60.620 61.300 -0.145 0.000 1.073 39 I CB 1.944 39.859 38.000 -0.141 0.000 1.251 39 I HN 0.592 nan 8.210 nan 0.000 0.426 40 I N 2.248 122.768 120.570 -0.085 0.000 2.785 40 I HA 0.851 5.047 4.170 0.044 0.000 0.302 40 I C -0.384 175.641 176.117 -0.154 0.000 1.069 40 I CA -0.401 60.817 61.300 -0.136 0.000 1.045 40 I CB 2.434 40.378 38.000 -0.094 0.000 1.236 40 I HN 0.590 nan 8.210 nan 0.000 0.429 41 T N 0.383 114.759 114.554 -0.297 0.000 2.906 41 T HA 0.732 5.108 4.350 0.044 0.000 0.295 41 T C -1.007 173.414 174.700 -0.465 0.000 1.075 41 T CA -0.554 61.405 62.100 -0.235 0.000 1.005 41 T CB 1.768 70.565 68.868 -0.118 0.000 1.136 41 T HN 0.482 nan 8.240 nan 0.000 0.498 42 F N 0.277 120.276 119.950 0.082 0.000 2.598 42 F HA 0.604 5.164 4.527 0.054 0.000 0.327 42 F C 1.675 177.513 175.800 0.065 0.000 1.057 42 F CA -1.398 56.661 58.000 0.099 0.000 0.957 42 F CB 2.139 41.221 39.000 0.136 0.000 1.278 42 F HN 0.685 nan 8.300 nan 0.000 0.484 43 K N 0.295 120.848 120.400 0.255 0.000 2.218 43 K HA -0.176 4.171 4.320 0.044 0.000 0.205 43 K C 1.843 178.525 176.600 0.135 0.000 1.046 43 K CA 1.777 58.155 56.287 0.153 0.000 0.933 43 K CB -0.093 32.486 32.500 0.132 0.000 0.728 43 K HN 0.737 nan 8.250 nan 0.000 0.454 44 S N -1.266 114.538 115.700 0.174 0.000 2.447 44 S HA -0.025 4.472 4.470 0.044 0.000 0.233 44 S C 1.517 176.177 174.600 0.099 0.000 1.006 44 S CA 1.086 59.362 58.200 0.125 0.000 0.957 44 S CB -0.103 63.179 63.200 0.137 0.000 0.773 44 S HN 0.558 nan 8.310 nan 0.000 0.507 45 G N 0.038 108.902 108.800 0.107 0.000 2.232 45 G HA2 -0.223 3.763 3.960 0.044 0.000 0.226 45 G HA3 -0.223 3.763 3.960 0.044 0.000 0.226 45 G C -0.124 174.784 174.900 0.013 0.000 0.996 45 G CA 0.080 45.210 45.100 0.050 0.000 0.626 45 G HN 0.586 nan 8.290 nan 0.000 0.509 46 E N 1.560 121.785 120.200 0.042 0.000 2.414 46 E HA 0.560 4.936 4.350 0.044 0.000 0.263 46 E C 0.164 176.627 176.600 -0.228 0.000 1.000 46 E CA 0.775 57.094 56.400 -0.136 0.000 0.914 46 E CB 0.538 30.200 29.700 -0.063 0.000 0.948 46 E HN 0.227 nan 8.360 nan 0.000 0.444 47 T N 3.806 118.022 114.554 -0.563 0.000 2.861 47 T HA 0.644 5.020 4.350 0.044 0.000 0.287 47 T C -0.978 173.307 174.700 -0.691 0.000 1.003 47 T CA -0.470 61.376 62.100 -0.423 0.000 0.977 47 T CB 0.327 69.060 68.868 -0.225 0.000 0.996 47 T HN 0.258 nan 8.240 nan 0.000 0.448 48 F N 1.156 121.096 119.950 -0.016 0.000 2.650 48 F HA 0.663 5.214 4.527 0.040 0.000 0.320 48 F C 0.043 175.828 175.800 -0.024 0.000 1.091 48 F CA -1.084 56.902 58.000 -0.024 0.000 0.962 48 F CB 2.016 41.016 39.000 -0.000 0.000 1.363 48 F HN 0.530 nan 8.300 nan 0.000 0.482 49 Q N -0.454 119.470 119.800 0.206 0.000 2.553 49 Q HA 0.832 5.199 4.340 0.044 0.000 0.293 49 Q C -2.227 173.844 176.000 0.118 0.000 1.038 49 Q CA -1.150 54.717 55.803 0.106 0.000 0.777 49 Q CB 2.617 31.393 28.738 0.064 0.000 1.487 49 Q HN 0.407 nan 8.270 nan 0.000 0.426 50 V N 1.779 121.741 119.914 0.079 0.000 2.350 50 V HA 0.240 4.386 4.120 0.044 0.000 0.285 50 V C -0.313 175.828 176.094 0.079 0.000 1.014 50 V CA -0.578 61.776 62.300 0.091 0.000 0.831 50 V CB 1.069 32.928 31.823 0.061 0.000 1.000 50 V HN 0.743 nan 8.190 nan 0.000 0.433 51 E N 2.468 122.740 120.200 0.120 0.000 2.438 51 E HA 0.148 4.525 4.350 0.044 0.000 0.261 51 E C -0.278 176.377 176.600 0.092 0.000 1.103 51 E CA -0.282 56.186 56.400 0.114 0.000 0.959 51 E CB 0.948 30.747 29.700 0.167 0.000 0.958 51 E HN 0.456 nan 8.360 nan 0.000 0.447 52 V N 3.920 123.880 119.914 0.077 0.000 2.655 52 V HA 0.024 4.170 4.120 0.044 0.000 0.300 52 V C -1.998 174.166 176.094 0.116 0.000 1.044 52 V CA -1.185 61.150 62.300 0.057 0.000 1.095 52 V CB 0.301 32.147 31.823 0.037 0.000 0.952 52 V HN 0.609 nan 8.190 nan 0.000 0.485 53 P HA 0.317 nan 4.420 nan 0.000 0.265 53 P C 0.147 177.571 177.300 0.206 0.000 1.193 53 P CA 0.561 63.714 63.100 0.089 0.000 0.765 53 P CB 0.568 32.263 31.700 -0.009 0.000 0.823 54 G N 0.219 109.259 108.800 0.401 0.000 2.788 54 G HA2 0.363 4.349 3.960 0.044 0.000 0.293 54 G HA3 0.363 4.349 3.960 0.044 0.000 0.293 54 G C 0.759 175.675 174.900 0.026 0.000 1.392 54 G CA -0.247 44.915 45.100 0.104 0.000 0.810 54 G HN 0.331 nan 8.290 nan 0.000 0.508 55 S N -0.352 115.325 115.700 -0.039 0.000 2.440 55 S HA -0.209 4.287 4.470 0.044 0.000 0.238 55 S C 1.928 176.466 174.600 -0.103 0.000 1.010 55 S CA 1.931 60.101 58.200 -0.050 0.000 0.972 55 S CB -0.223 62.949 63.200 -0.046 0.000 0.774 55 S HN 0.742 nan 8.310 nan 0.000 0.501 56 Q N 1.432 121.097 119.800 -0.225 0.000 2.369 56 Q HA -0.020 4.346 4.340 0.044 0.000 0.206 56 Q C -0.301 175.517 176.000 -0.305 0.000 0.963 56 Q CA 0.790 56.414 55.803 -0.299 0.000 0.894 56 Q CB -0.769 27.714 28.738 -0.424 0.000 0.965 56 Q HN 0.759 nan 8.270 nan 0.000 0.475 57 H N 1.472 120.487 119.070 -0.092 0.000 2.525 57 H HA 0.399 4.981 4.556 0.044 0.000 0.339 57 H C 0.307 175.614 175.328 -0.035 0.000 1.109 57 H CA -0.669 55.335 56.048 -0.074 0.000 1.352 57 H CB 1.061 30.787 29.762 -0.059 0.000 1.461 57 H HN 0.269 nan 8.280 nan 0.000 0.533 58 I N -0.835 119.807 120.570 0.119 0.000 2.713 58 I HA 0.158 4.355 4.170 0.044 0.000 0.300 58 I C 0.423 176.580 176.117 0.067 0.000 1.009 58 I CA -0.783 60.561 61.300 0.073 0.000 1.305 58 I CB 1.089 39.126 38.000 0.062 0.000 1.430 58 I HN 0.485 nan 8.210 nan 0.000 0.546 59 D N 2.190 122.617 120.400 0.045 0.000 2.149 59 D HA -0.216 4.451 4.640 0.044 0.000 0.194 59 D C 2.279 178.594 176.300 0.026 0.000 1.001 59 D CA 2.209 56.228 54.000 0.032 0.000 0.849 59 D CB -0.279 40.535 40.800 0.024 0.000 0.939 59 D HN 0.822 nan 8.370 nan 0.000 0.449 60 S N -0.097 115.624 115.700 0.034 0.000 2.469 60 S HA -0.158 4.338 4.470 0.044 0.000 0.238 60 S C 1.733 176.351 174.600 0.031 0.000 0.998 60 S CA 0.708 58.927 58.200 0.033 0.000 0.957 60 S CB -0.275 62.949 63.200 0.041 0.000 0.764 60 S HN 0.324 nan 8.310 nan 0.000 0.514 61 Q N 0.327 120.146 119.800 0.032 0.000 2.331 61 Q HA 0.081 4.448 4.340 0.044 0.000 0.203 61 Q C 1.691 177.660 176.000 -0.053 0.000 0.944 61 Q CA 0.534 56.342 55.803 0.008 0.000 0.892 61 Q CB -0.043 28.710 28.738 0.026 0.000 0.983 61 Q HN 0.309 nan 8.270 nan 0.000 0.482 62 K N 1.378 121.749 120.400 -0.048 0.000 2.034 62 K HA -0.193 4.153 4.320 0.044 0.000 0.214 62 K C 1.816 178.391 176.600 -0.042 0.000 1.051 62 K CA 1.517 57.767 56.287 -0.061 0.000 0.931 62 K CB -0.215 32.268 32.500 -0.029 0.000 0.715 62 K HN -0.051 nan 8.250 nan 0.000 0.446 63 K N -0.103 120.287 120.400 -0.017 0.000 2.097 63 K HA 0.022 4.368 4.320 0.044 0.000 0.205 63 K C 1.911 178.508 176.600 -0.005 0.000 1.050 63 K CA 1.227 57.510 56.287 -0.007 0.000 0.938 63 K CB -0.291 32.211 32.500 0.002 0.000 0.718 63 K HN 0.208 nan 8.250 nan 0.000 0.442 64 A N 0.556 123.374 122.820 -0.002 0.000 1.933 64 A HA -0.127 4.219 4.320 0.044 0.000 0.218 64 A C 2.090 179.674 177.584 -0.000 0.000 1.175 64 A CA 1.297 53.339 52.037 0.009 0.000 0.628 64 A CB -0.593 18.425 19.000 0.029 0.000 0.814 64 A HN 0.249 nan 8.150 nan 0.000 0.444 65 I N -0.238 120.312 120.570 -0.034 0.000 2.179 65 I HA -0.232 3.964 4.170 0.044 0.000 0.242 65 I C 2.417 178.524 176.117 -0.016 0.000 1.088 65 I CA 1.324 62.596 61.300 -0.048 0.000 1.357 65 I CB -0.312 37.603 38.000 -0.141 0.000 1.051 65 I HN 0.288 nan 8.210 nan 0.000 0.409 66 E N 0.484 120.675 120.200 -0.015 0.000 2.110 66 E HA -0.242 4.134 4.350 0.044 0.000 0.193 66 E C 2.123 178.732 176.600 0.015 0.000 0.988 66 E CA 0.980 57.381 56.400 0.002 0.000 0.804 66 E CB -0.436 29.264 29.700 -0.000 0.000 0.745 66 E HN 0.455 nan 8.360 nan 0.000 0.458 67 R N 0.283 120.790 120.500 0.013 0.000 2.073 67 R HA -0.142 4.224 4.340 0.044 0.000 0.234 67 R C 2.333 178.649 176.300 0.026 0.000 1.134 67 R CA 1.719 57.830 56.100 0.018 0.000 0.952 67 R CB -0.228 30.081 30.300 0.016 0.000 0.850 67 R HN 0.063 nan 8.270 nan 0.000 0.433 68 M N 1.323 120.940 119.600 0.028 0.000 2.108 68 M HA -0.153 4.354 4.480 0.044 0.000 0.261 68 M C 1.689 178.022 176.300 0.054 0.000 1.066 68 M CA 1.849 57.171 55.300 0.037 0.000 1.107 68 M CB -0.066 32.558 32.600 0.038 0.000 1.356 68 M HN 0.048 nan 8.290 nan 0.000 0.406 69 K N -0.326 120.108 120.400 0.057 0.000 2.097 69 K HA -0.149 4.197 4.320 0.044 0.000 0.205 69 K C 1.617 178.277 176.600 0.099 0.000 1.050 69 K CA 1.467 57.808 56.287 0.090 0.000 0.938 69 K CB -0.317 32.227 32.500 0.073 0.000 0.718 69 K HN 0.370 nan 8.250 nan 0.000 0.442 70 D N 0.159 120.595 120.400 0.060 0.000 2.104 70 D HA -0.128 4.539 4.640 0.044 0.000 0.194 70 D C 1.853 178.173 176.300 0.034 0.000 0.994 70 D CA 1.378 55.402 54.000 0.041 0.000 0.830 70 D CB -0.464 40.351 40.800 0.025 0.000 0.959 70 D HN 0.116 nan 8.370 nan 0.000 0.452 71 T N 1.177 115.754 114.554 0.038 0.000 2.746 71 T HA -0.078 4.298 4.350 0.044 0.000 0.267 71 T C 2.189 176.919 174.700 0.051 0.000 1.039 71 T CA 0.574 62.695 62.100 0.035 0.000 1.142 71 T CB -0.290 68.597 68.868 0.032 0.000 0.866 71 T HN 0.132 nan 8.240 nan 0.000 0.444 72 L N 0.430 121.705 121.223 0.087 0.000 2.083 72 L HA -0.093 4.274 4.340 0.044 0.000 0.209 72 L C 2.865 179.795 176.870 0.100 0.000 1.083 72 L CA 1.377 56.298 54.840 0.135 0.000 0.752 72 L CB -0.518 41.660 42.059 0.198 0.000 0.899 72 L HN 0.193 nan 8.230 nan 0.000 0.433 73 R N 0.712 121.212 120.500 0.001 0.000 2.062 73 R HA -0.168 4.198 4.340 0.044 0.000 0.231 73 R C 2.380 178.593 176.300 -0.145 0.000 1.136 73 R CA 1.517 57.432 56.100 -0.308 0.000 0.948 73 R CB -0.245 29.878 30.300 -0.296 0.000 0.845 73 R HN 0.283 nan 8.270 nan 0.000 0.430 74 I N 0.602 121.134 120.570 -0.064 0.000 2.394 74 I HA -0.219 3.977 4.170 0.044 0.000 0.251 74 I C 1.453 177.551 176.117 -0.031 0.000 1.136 74 I CA 1.463 62.736 61.300 -0.046 0.000 1.425 74 I CB 0.002 37.986 38.000 -0.028 0.000 1.079 74 I HN 0.262 nan 8.210 nan 0.000 0.425 75 T N -0.043 114.513 114.554 0.004 0.000 2.777 75 T HA -0.245 4.131 4.350 0.044 0.000 0.266 75 T C 1.594 176.303 174.700 0.015 0.000 1.040 75 T CA 1.790 63.904 62.100 0.022 0.000 1.141 75 T CB -0.436 68.470 68.868 0.062 0.000 0.868 75 T HN 0.507 nan 8.240 nan 0.000 0.444 76 Y N 1.717 121.975 120.300 -0.071 0.000 2.163 76 Y HA 0.001 4.572 4.550 0.035 0.000 0.288 76 Y C 1.950 177.796 175.900 -0.090 0.000 1.136 76 Y CA 1.089 59.141 58.100 -0.081 0.000 1.147 76 Y CB -0.510 37.873 38.460 -0.129 0.000 0.987 76 Y HN 0.106 nan 8.280 nan 0.000 0.509 77 L N -0.223 120.881 121.223 -0.199 0.000 2.131 77 L HA -0.168 4.198 4.340 0.044 0.000 0.210 77 L C 2.196 178.934 176.870 -0.220 0.000 1.092 77 L CA 1.845 56.545 54.840 -0.233 0.000 0.759 77 L CB -0.856 41.146 42.059 -0.095 0.000 0.903 77 L HN 0.410 nan 8.230 nan 0.000 0.435 78 T N -4.299 110.159 114.554 -0.160 0.000 3.107 78 T HA 0.018 4.394 4.350 0.044 0.000 0.249 78 T C 0.881 175.507 174.700 -0.122 0.000 1.096 78 T CA 0.122 62.153 62.100 -0.116 0.000 1.012 78 T CB 0.085 68.912 68.868 -0.068 0.000 0.977 78 T HN 0.390 nan 8.240 nan 0.000 0.527 79 E N 0.589 120.681 120.200 -0.181 0.000 2.637 79 E HA -0.174 4.202 4.350 0.044 0.000 0.265 79 E C -0.989 175.577 176.600 -0.057 0.000 1.073 79 E CA 0.436 56.750 56.400 -0.144 0.000 0.778 79 E CB -1.880 27.740 29.700 -0.133 0.000 1.362 79 E HN 0.581 nan 8.360 nan 0.000 0.413 80 T N 1.191 115.724 114.554 -0.035 0.000 2.884 80 T HA 0.129 4.506 4.350 0.044 0.000 0.298 80 T C 0.204 174.926 174.700 0.036 0.000 0.998 80 T CA -0.117 61.982 62.100 -0.001 0.000 1.124 80 T CB 1.142 70.011 68.868 0.001 0.000 0.931 80 T HN 0.180 nan 8.240 nan 0.000 0.531 81 K N 2.910 123.331 120.400 0.035 0.000 2.322 81 K HA 0.270 4.616 4.320 0.044 0.000 0.283 81 K C -0.569 176.061 176.600 0.051 0.000 1.042 81 K CA -0.426 55.892 56.287 0.053 0.000 0.958 81 K CB 0.223 32.741 32.500 0.030 0.000 0.984 81 K HN 0.382 nan 8.250 nan 0.000 0.473 82 I N 3.922 124.537 120.570 0.074 0.000 2.440 82 I HA 0.044 4.240 4.170 0.044 0.000 0.294 82 I C 0.864 176.965 176.117 -0.026 0.000 0.995 82 I CA 0.058 61.379 61.300 0.035 0.000 1.306 82 I CB 1.633 39.676 38.000 0.072 0.000 1.407 82 I HN 0.790 nan 8.210 nan 0.000 0.501 83 D N 4.276 124.653 120.400 -0.038 0.000 2.278 83 D HA 0.125 4.791 4.640 0.044 0.000 0.228 83 D C 0.128 176.378 176.300 -0.082 0.000 1.020 83 D CA 1.381 55.350 54.000 -0.051 0.000 0.922 83 D CB 0.450 41.228 40.800 -0.036 0.000 1.051 83 D HN 0.418 nan 8.370 nan 0.000 0.452 84 K N -0.582 119.768 120.400 -0.084 0.000 2.400 84 K HA 0.631 4.978 4.320 0.044 0.000 0.246 84 K C -1.102 175.414 176.600 -0.139 0.000 0.995 84 K CA -0.786 55.440 56.287 -0.101 0.000 0.840 84 K CB 2.578 35.036 32.500 -0.071 0.000 1.293 84 K HN 0.032 nan 8.250 nan 0.000 0.445 85 L N 1.119 122.238 121.223 -0.173 0.000 2.410 85 L HA 0.425 4.792 4.340 0.044 0.000 0.270 85 L C -1.035 175.725 176.870 -0.184 0.000 0.983 85 L CA -1.004 53.685 54.840 -0.253 0.000 0.822 85 L CB 2.026 43.768 42.059 -0.528 0.000 1.285 85 L HN 0.703 nan 8.230 nan 0.000 0.409 86 c N 5.130 123.604 118.600 -0.209 0.000 2.307 86 c HA 0.790 5.386 4.570 0.044 0.000 0.340 86 c C 0.052 173.945 174.090 -0.329 0.000 1.275 86 c CA -0.397 55.800 56.329 -0.221 0.000 1.811 86 c CB 0.210 42.568 42.510 -0.253 0.000 2.372 86 c HN 0.597 nan 8.230 nan 0.000 0.531 87 V N 4.702 124.475 119.914 -0.235 0.000 2.962 87 V HA 0.687 4.833 4.120 0.044 0.000 0.313 87 V C -0.846 175.121 176.094 -0.211 0.000 1.099 87 V CA -0.859 61.307 62.300 -0.222 0.000 0.971 87 V CB 1.688 33.531 31.823 0.034 0.000 1.028 87 V HN 0.926 nan 8.190 nan 0.000 0.430 88 W N 3.723 125.028 121.300 0.008 0.000 2.311 88 W HA 0.320 5.005 4.660 0.041 0.000 0.310 88 W C 0.602 177.157 176.519 0.060 0.000 1.274 88 W CA -0.114 57.229 57.345 -0.003 0.000 1.215 88 W CB 1.173 30.603 29.460 -0.050 0.000 1.227 88 W HN 1.008 nan 8.180 nan 0.000 0.523 89 N N 1.336 120.186 118.700 0.250 0.000 2.314 89 N HA -0.149 4.617 4.740 0.044 0.000 0.200 89 N C 0.349 175.955 175.510 0.159 0.000 1.135 89 N CA 0.106 53.276 53.050 0.201 0.000 0.835 89 N CB -0.522 38.071 38.487 0.176 0.000 0.989 89 N HN 0.280 nan 8.380 nan 0.000 0.478 90 N N 0.160 118.958 118.700 0.163 0.000 2.251 90 N HA 0.047 4.814 4.740 0.044 0.000 0.217 90 N C -0.582 174.975 175.510 0.078 0.000 1.124 90 N CA -0.021 53.090 53.050 0.102 0.000 0.843 90 N CB 0.384 38.921 38.487 0.083 0.000 1.024 90 N HN -0.019 nan 8.380 nan 0.000 0.501 91 K N -0.085 120.375 120.400 0.100 0.000 2.477 91 K HA 0.453 4.800 4.320 0.044 0.000 0.255 91 K C -1.013 175.626 176.600 0.065 0.000 0.952 91 K CA -0.380 55.951 56.287 0.073 0.000 0.826 91 K CB 2.093 34.647 32.500 0.089 0.000 1.331 91 K HN -0.093 nan 8.250 nan 0.000 0.437 92 T N 3.050 117.625 114.554 0.035 0.000 2.881 92 T HA 0.414 4.791 4.350 0.044 0.000 0.291 92 T C -2.432 172.268 174.700 0.001 0.000 0.990 92 T CA -1.264 60.843 62.100 0.012 0.000 0.976 92 T CB 1.657 70.525 68.868 0.000 0.000 0.970 92 T HN 0.244 nan 8.240 nan 0.000 0.438 93 P HA 0.203 nan 4.420 nan 0.000 0.270 93 P C -0.067 177.252 177.300 0.033 0.000 1.223 93 P CA -0.545 62.536 63.100 -0.032 0.000 0.785 93 P CB 0.368 32.038 31.700 -0.049 0.000 0.923 94 N N -0.213 118.500 118.700 0.021 0.000 2.357 94 N HA 0.077 4.844 4.740 0.044 0.000 0.257 94 N C -0.010 175.651 175.510 0.251 0.000 1.250 94 N CA 0.249 53.392 53.050 0.156 0.000 0.862 94 N CB 0.157 38.753 38.487 0.182 0.000 1.066 94 N HN 0.280 nan 8.380 nan 0.000 0.468 95 S N 2.962 118.817 115.700 0.257 0.000 2.465 95 S HA 0.273 4.769 4.470 0.044 0.000 0.279 95 S C 0.068 174.817 174.600 0.249 0.000 1.201 95 S CA -0.837 57.543 58.200 0.299 0.000 1.053 95 S CB 0.102 63.537 63.200 0.392 0.000 0.953 95 S HN 0.323 nan 8.310 nan 0.000 0.488 96 I N 5.003 125.666 120.570 0.156 0.000 2.517 96 I HA 0.129 4.325 4.170 0.044 0.000 0.285 96 I C 1.191 177.272 176.117 -0.061 0.000 1.106 96 I CA -0.202 61.086 61.300 -0.020 0.000 1.402 96 I CB 0.891 38.877 38.000 -0.022 0.000 1.399 96 I HN 0.844 nan 8.210 nan 0.000 0.535 97 A N 5.544 128.096 122.820 -0.446 0.000 1.993 97 A HA 0.689 5.035 4.320 0.044 0.000 0.207 97 A C 0.841 178.242 177.584 -0.304 0.000 1.224 97 A CA 0.752 52.346 52.037 -0.738 0.000 0.749 97 A CB 0.282 18.287 19.000 -1.659 0.000 0.884 97 A HN 0.752 nan 8.150 nan 0.000 0.467 98 A N -1.144 121.518 122.820 -0.264 0.000 2.610 98 A HA 0.702 5.048 4.320 0.044 0.000 0.291 98 A C -1.301 176.201 177.584 -0.136 0.000 1.086 98 A CA -0.260 51.688 52.037 -0.147 0.000 0.677 98 A CB 0.744 19.668 19.000 -0.128 0.000 1.278 98 A HN 0.690 nan 8.150 nan 0.000 0.414 99 I N 0.736 121.254 120.570 -0.087 0.000 2.769 99 I HA 0.719 4.915 4.170 0.044 0.000 0.298 99 I C -0.477 175.609 176.117 -0.052 0.000 1.128 99 I CA -0.316 60.938 61.300 -0.077 0.000 1.031 99 I CB 2.310 40.281 38.000 -0.047 0.000 1.235 99 I HN 0.967 nan 8.210 nan 0.000 0.423 100 S N 6.937 122.606 115.700 -0.052 0.000 2.569 100 S HA 0.833 5.329 4.470 0.044 0.000 0.280 100 S C -0.954 173.630 174.600 -0.027 0.000 1.111 100 S CA -0.854 57.324 58.200 -0.036 0.000 0.887 100 S CB 2.104 65.280 63.200 -0.039 0.000 1.095 100 S HN 0.629 nan 8.310 nan 0.000 0.476 101 M N 2.020 121.610 119.600 -0.016 0.000 2.421 101 M HA 0.517 5.023 4.480 0.044 0.000 0.287 101 M C -1.247 175.047 176.300 -0.009 0.000 1.183 101 M CA -0.556 54.738 55.300 -0.009 0.000 0.916 101 M CB 2.868 35.468 32.600 0.001 0.000 1.701 101 M HN 0.948 nan 8.290 nan 0.000 0.470 102 K N 1.284 121.680 120.400 -0.008 0.000 2.477 102 K HA 0.851 5.197 4.320 0.044 0.000 0.255 102 K C -1.544 175.053 176.600 -0.005 0.000 0.952 102 K CA -0.799 55.483 56.287 -0.007 0.000 0.826 102 K CB 2.269 34.763 32.500 -0.010 0.000 1.331 102 K HN 0.762 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.766 4.740 0.044 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667