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 2pym_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRDLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 Q N 1.980 121.797 119.800 0.028 0.000 2.256 2 Q HA 0.739 5.079 4.340 0.000 0.000 0.257 2 Q C -1.010 175.010 176.000 0.034 0.000 0.936 2 Q CA -0.717 55.103 55.803 0.028 0.000 0.903 2 Q CB 1.285 30.043 28.738 0.034 0.000 1.263 2 Q HN 0.450 nan 8.270 nan 0.000 0.440 3 I N 3.513 124.101 120.570 0.030 0.000 2.439 3 I HA 0.245 4.416 4.170 0.000 0.000 0.283 3 I C 0.247 176.392 176.117 0.046 0.000 1.023 3 I CA -0.710 60.612 61.300 0.037 0.000 1.100 3 I CB 1.854 39.865 38.000 0.019 0.000 1.238 3 I HN 0.705 nan 8.210 nan 0.000 0.445 4 T N 3.370 117.975 114.554 0.084 0.000 2.754 4 T HA 0.449 4.799 4.350 0.000 0.000 0.286 4 T C 0.428 175.155 174.700 0.046 0.000 0.997 4 T CA -0.446 61.717 62.100 0.105 0.000 0.982 4 T CB 1.155 70.188 68.868 0.276 0.000 1.027 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.339 120.826 121.223 -0.096 0.000 3.110 5 L HA 0.344 4.684 4.340 0.000 0.000 0.266 5 L C 0.842 177.591 176.870 -0.203 0.000 1.257 5 L CA -0.545 54.206 54.840 -0.149 0.000 1.038 5 L CB -0.151 41.792 42.059 -0.193 0.000 1.395 5 L HN 0.747 nan 8.230 nan 0.000 0.566 6 W N 0.294 121.594 121.300 -0.000 0.000 2.467 6 W HA 0.006 4.665 4.660 -0.001 0.000 0.275 6 W C 1.181 177.698 176.519 -0.004 0.000 1.239 6 W CA 0.293 57.637 57.345 -0.002 0.000 1.266 6 W CB 0.261 29.721 29.460 -0.001 0.000 1.112 6 W HN 0.166 nan 8.180 nan 0.000 0.576 7 Q N -0.010 119.899 119.800 0.182 0.000 2.416 7 Q HA 0.364 4.704 4.340 0.000 0.000 0.279 7 Q C -0.242 175.786 176.000 0.048 0.000 1.101 7 Q CA -1.221 54.643 55.803 0.102 0.000 0.830 7 Q CB 1.287 30.082 28.738 0.095 0.000 1.402 7 Q HN -0.051 nan 8.270 nan 0.000 0.445 8 R N 2.200 122.716 120.500 0.028 0.000 2.537 8 R HA 0.020 4.361 4.340 0.000 0.000 0.281 8 R C -1.827 174.480 176.300 0.011 0.000 0.988 8 R CA -0.636 55.470 56.100 0.009 0.000 1.077 8 R CB -0.140 30.164 30.300 0.006 0.000 0.932 8 R HN 0.272 nan 8.270 nan 0.000 0.409 9 P HA 0.075 nan 4.420 nan 0.000 0.244 9 P C -0.758 176.543 177.300 0.000 0.000 1.769 9 P CA 0.154 63.256 63.100 0.003 0.000 1.102 9 P CB 0.098 31.793 31.700 -0.007 0.000 1.937 10 L N 3.207 124.433 121.223 0.006 0.000 2.292 10 L HA 0.445 4.785 4.340 0.000 0.000 0.284 10 L C 0.884 177.757 176.870 0.005 0.000 1.065 10 L CA -0.816 54.026 54.840 0.003 0.000 0.806 10 L CB 1.529 43.591 42.059 0.005 0.000 1.175 10 L HN 0.121 nan 8.230 nan 0.000 0.431 11 V N -0.608 119.308 119.914 0.002 0.000 3.074 11 V HA 0.626 4.746 4.120 0.000 0.000 0.314 11 V C 0.010 176.108 176.094 0.006 0.000 1.117 11 V CA -0.656 61.648 62.300 0.005 0.000 1.014 11 V CB 1.848 33.672 31.823 0.001 0.000 1.057 11 V HN 0.624 nan 8.190 nan 0.000 0.438 12 T N 3.970 118.530 114.554 0.011 0.000 2.856 12 T HA 0.682 5.033 4.350 0.000 0.000 0.292 12 T C -0.042 174.665 174.700 0.012 0.000 0.980 12 T CA 0.111 62.217 62.100 0.010 0.000 1.091 12 T CB 0.530 69.406 68.868 0.012 0.000 0.936 12 T HN 0.928 nan 8.240 nan 0.000 0.503 13 I N -0.323 120.250 120.570 0.005 0.000 2.785 13 I HA 0.753 4.923 4.170 0.000 0.000 0.302 13 I C -0.690 175.428 176.117 0.001 0.000 1.069 13 I CA -1.225 60.079 61.300 0.006 0.000 1.045 13 I CB 2.220 40.220 38.000 -0.000 0.000 1.236 13 I HN 0.349 nan 8.210 nan 0.000 0.429 14 K N 5.490 125.892 120.400 0.002 0.000 2.376 14 K HA 0.733 5.054 4.320 0.000 0.000 0.257 14 K C -1.802 174.792 176.600 -0.010 0.000 0.939 14 K CA -0.726 55.558 56.287 -0.004 0.000 0.809 14 K CB 2.200 34.699 32.500 -0.001 0.000 1.121 14 K HN 0.845 nan 8.250 nan 0.000 0.425 15 I N 2.257 122.815 120.570 -0.021 0.000 2.680 15 I HA 0.311 4.481 4.170 0.000 0.000 0.291 15 I C 0.205 176.295 176.117 -0.045 0.000 1.244 15 I CA 0.030 61.311 61.300 -0.032 0.000 1.042 15 I CB 1.850 39.827 38.000 -0.039 0.000 1.277 15 I HN 0.855 nan 8.210 nan 0.000 0.423 16 G N 4.714 113.484 108.800 -0.050 0.000 2.341 16 G HA2 -0.094 3.867 3.960 0.000 0.000 0.292 16 G HA3 -0.094 3.867 3.960 0.000 0.000 0.292 16 G C 1.070 175.948 174.900 -0.038 0.000 1.021 16 G CA 0.688 45.756 45.100 -0.055 0.000 0.905 16 G HN 2.187 nan 8.290 nan 0.000 0.508 17 G N -2.155 106.629 108.800 -0.026 0.000 2.184 17 G HA2 -0.262 3.699 3.960 0.000 0.000 0.264 17 G HA3 -0.262 3.699 3.960 0.000 0.000 0.264 17 G C 0.248 175.136 174.900 -0.019 0.000 0.975 17 G CA 1.197 46.286 45.100 -0.019 0.000 0.642 17 G HN 1.161 nan 8.290 nan 0.000 0.536 18 Q N -0.767 119.019 119.800 -0.024 0.000 2.306 18 Q HA 0.721 5.061 4.340 0.000 0.000 0.265 18 Q C -0.714 175.275 176.000 -0.018 0.000 1.022 18 Q CA -1.079 54.711 55.803 -0.022 0.000 0.853 18 Q CB 1.888 30.608 28.738 -0.030 0.000 1.327 18 Q HN 0.112 nan 8.270 nan 0.000 0.449 19 L N 2.291 123.505 121.223 -0.014 0.000 2.295 19 L HA 0.491 4.831 4.340 0.000 0.000 0.285 19 L C -0.378 176.485 176.870 -0.011 0.000 1.035 19 L CA 0.166 55.000 54.840 -0.010 0.000 0.806 19 L CB 1.020 43.075 42.059 -0.006 0.000 1.214 19 L HN 0.515 nan 8.230 nan 0.000 0.426 20 K N 2.069 122.463 120.400 -0.010 0.000 2.509 20 K HA 0.526 4.846 4.320 0.000 0.000 0.266 20 K C -1.089 175.507 176.600 -0.007 0.000 0.987 20 K CA -0.946 55.335 56.287 -0.011 0.000 0.868 20 K CB 2.603 35.093 32.500 -0.017 0.000 1.421 20 K HN 0.386 nan 8.250 nan 0.000 0.444 21 E N 0.748 120.943 120.200 -0.007 0.000 2.204 21 E HA 0.602 4.952 4.350 0.000 0.000 0.276 21 E C -1.083 175.513 176.600 -0.007 0.000 0.974 21 E CA -0.642 55.755 56.400 -0.004 0.000 0.815 21 E CB 2.022 31.721 29.700 -0.003 0.000 1.119 21 E HN 0.626 nan 8.360 nan 0.000 0.393 22 A N 2.402 125.219 122.820 -0.006 0.000 2.572 22 A HA 0.529 4.849 4.320 0.000 0.000 0.295 22 A C -1.599 175.980 177.584 -0.008 0.000 1.072 22 A CA -0.717 51.315 52.037 -0.009 0.000 0.691 22 A CB 1.295 20.289 19.000 -0.010 0.000 1.291 22 A HN 0.439 nan 8.150 nan 0.000 0.404 23 L N 1.548 122.764 121.223 -0.011 0.000 2.275 23 L HA 0.563 4.903 4.340 0.000 0.000 0.288 23 L C -0.750 176.110 176.870 -0.015 0.000 1.046 23 L CA -0.290 54.542 54.840 -0.012 0.000 0.805 23 L CB 0.796 42.847 42.059 -0.014 0.000 1.193 23 L HN 0.600 nan 8.230 nan 0.000 0.426 24 L N 4.975 126.188 121.223 -0.017 0.000 2.369 24 L HA 0.264 4.604 4.340 0.000 0.000 0.279 24 L C -0.443 176.414 176.870 -0.022 0.000 1.108 24 L CA 0.040 54.868 54.840 -0.021 0.000 0.852 24 L CB 0.319 42.363 42.059 -0.025 0.000 1.169 24 L HN 0.596 nan 8.230 nan 0.000 0.452 25 D N 1.916 122.303 120.400 -0.021 0.000 2.420 25 D HA 0.108 4.748 4.640 0.000 0.000 0.255 25 D C 1.087 177.374 176.300 -0.021 0.000 1.185 25 D CA -0.393 53.594 54.000 -0.022 0.000 0.904 25 D CB 1.420 42.207 40.800 -0.022 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.364 114.178 114.554 -0.020 0.000 3.035 26 T HA 0.046 4.397 4.350 0.000 0.000 0.268 26 T C 1.703 176.393 174.700 -0.016 0.000 1.109 26 T CA 0.656 62.747 62.100 -0.016 0.000 1.119 26 T CB 0.113 68.975 68.868 -0.011 0.000 0.900 26 T HN 0.289 nan 8.240 nan 0.000 0.503 27 G N 0.669 109.456 108.800 -0.022 0.000 2.985 27 G HA2 0.491 4.451 3.960 0.000 0.000 0.209 27 G HA3 0.491 4.451 3.960 0.000 0.000 0.209 27 G C 0.446 175.330 174.900 -0.026 0.000 1.165 27 G CA 0.040 45.126 45.100 -0.025 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.322 123.129 122.820 -0.023 0.000 2.292 28 A HA 0.553 4.873 4.320 0.000 0.000 0.319 28 A C 0.575 178.151 177.584 -0.014 0.000 1.206 28 A CA -0.497 51.526 52.037 -0.022 0.000 0.835 28 A CB 0.973 19.960 19.000 -0.021 0.000 1.164 28 A HN 0.031 nan 8.150 nan 0.000 0.505 29 D N 1.313 121.706 120.400 -0.012 0.000 2.149 29 D HA -0.023 4.618 4.640 0.000 0.000 0.201 29 D C 0.101 176.403 176.300 0.002 0.000 0.972 29 D CA 1.505 55.502 54.000 -0.003 0.000 0.835 29 D CB 0.076 40.876 40.800 0.000 0.000 0.966 29 D HN 0.725 nan 8.370 nan 0.000 0.476 30 N N -1.207 117.494 118.700 0.002 0.000 2.328 30 N HA 0.362 5.102 4.740 0.000 0.000 0.299 30 N C -1.039 174.474 175.510 0.006 0.000 1.179 30 N CA -0.499 52.557 53.050 0.010 0.000 0.793 30 N CB 1.867 40.364 38.487 0.017 0.000 1.366 30 N HN -0.326 nan 8.380 nan 0.000 0.493 31 T N 0.904 115.466 114.554 0.013 0.000 2.771 31 T HA 0.462 4.812 4.350 0.000 0.000 0.291 31 T C -0.650 174.059 174.700 0.014 0.000 0.954 31 T CA -0.399 61.707 62.100 0.010 0.000 1.045 31 T CB 0.435 69.310 68.868 0.012 0.000 0.917 31 T HN 0.129 nan 8.240 nan 0.000 0.484 32 V N 5.126 125.043 119.914 0.005 0.000 2.525 32 V HA 0.497 4.617 4.120 0.000 0.000 0.299 32 V C -0.920 175.171 176.094 -0.004 0.000 1.034 32 V CA -0.981 61.322 62.300 0.005 0.000 0.863 32 V CB 1.587 33.409 31.823 -0.001 0.000 0.999 32 V HN 0.555 nan 8.190 nan 0.000 0.423 33 L N 3.314 124.533 121.223 -0.005 0.000 2.334 33 L HA 0.572 4.912 4.340 0.000 0.000 0.273 33 L C 0.548 177.404 176.870 -0.023 0.000 1.013 33 L CA -0.514 54.315 54.840 -0.018 0.000 0.816 33 L CB 1.670 43.712 42.059 -0.029 0.000 1.278 33 L HN 0.678 nan 8.230 nan 0.000 0.431 34 E N 0.987 121.172 120.200 -0.026 0.000 2.442 34 E HA -0.002 4.348 4.350 0.000 0.000 0.260 34 E C -0.125 176.452 176.600 -0.039 0.000 1.148 34 E CA -0.400 55.983 56.400 -0.028 0.000 0.976 34 E CB 0.429 30.114 29.700 -0.025 0.000 0.967 34 E HN 0.327 nan 8.360 nan 0.000 0.454 35 E N 1.711 121.887 120.200 -0.041 0.000 2.529 35 E HA -0.045 4.305 4.350 0.000 0.000 0.259 35 E C -0.370 176.194 176.600 -0.060 0.000 0.966 35 E CA 0.818 57.186 56.400 -0.053 0.000 0.937 35 E CB 0.210 29.881 29.700 -0.048 0.000 0.923 35 E HN 0.472 nan 8.360 nan 0.000 0.468 36 M N 0.235 119.785 119.600 -0.082 0.000 2.790 36 M HA 0.329 4.809 4.480 0.000 0.000 0.272 36 M C -1.076 175.145 176.300 -0.131 0.000 1.168 36 M CA -0.944 54.299 55.300 -0.094 0.000 0.829 36 M CB 1.565 34.105 32.600 -0.100 0.000 1.675 36 M HN 0.209 nan 8.290 nan 0.000 0.505 37 S N 1.371 116.998 115.700 -0.122 0.000 2.525 37 S HA 0.909 5.379 4.470 0.000 0.000 0.290 37 S C -0.734 173.730 174.600 -0.227 0.000 1.152 37 S CA -0.690 57.426 58.200 -0.139 0.000 1.072 37 S CB 1.355 64.526 63.200 -0.048 0.000 1.027 37 S HN 0.717 nan 8.310 nan 0.000 0.500 38 L N 1.464 122.468 121.223 -0.365 0.000 2.341 38 L HA 0.668 5.008 4.340 0.000 0.000 0.254 38 L C -2.386 174.403 176.870 -0.135 0.000 1.040 38 L CA -2.377 52.199 54.840 -0.440 0.000 0.837 38 L CB 2.305 43.765 42.059 -0.999 0.000 1.425 38 L HN 0.536 nan 8.230 nan 0.000 0.414 39 P HA 0.488 nan 4.420 nan 0.000 0.281 39 P C -0.092 177.354 177.300 0.243 0.000 1.264 39 P CA 0.115 63.283 63.100 0.113 0.000 0.824 39 P CB 1.407 33.142 31.700 0.059 0.000 1.092 40 G N -0.071 108.850 108.800 0.202 0.000 2.725 40 G HA2 0.171 4.131 3.960 0.000 0.000 0.220 40 G HA3 0.171 4.131 3.960 0.000 0.000 0.220 40 G C -0.274 174.754 174.900 0.213 0.000 1.357 40 G CA -0.296 44.914 45.100 0.182 0.000 0.866 40 G HN 0.720 nan 8.290 nan 0.000 0.548 41 A N -0.104 122.773 122.820 0.094 0.000 2.287 41 A HA 0.795 5.115 4.320 0.000 0.000 0.273 41 A C 0.356 177.911 177.584 -0.048 0.000 1.091 41 A CA 0.749 52.768 52.037 -0.031 0.000 0.817 41 A CB 0.406 19.338 19.000 -0.114 0.000 1.069 41 A HN 2.003 nan 8.150 nan 0.000 0.492 42 W N -0.590 120.543 121.300 -0.278 0.000 3.029 42 W HA 0.721 5.381 4.660 0.001 0.000 0.339 42 W C -1.493 174.871 176.519 -0.259 0.000 1.198 42 W CA -0.920 56.135 57.345 -0.484 0.000 1.148 42 W CB 0.966 29.828 29.460 -0.997 0.000 1.451 42 W HN 0.596 nan 8.180 nan 0.000 0.564 43 K N 2.087 122.552 120.400 0.108 0.000 2.316 43 K HA 0.438 4.758 4.320 0.000 0.000 0.251 43 K C -2.515 174.250 176.600 0.274 0.000 0.934 43 K CA -1.789 54.532 56.287 0.058 0.000 0.802 43 K CB 2.599 35.102 32.500 0.004 0.000 1.171 43 K HN 0.028 nan 8.250 nan 0.000 0.426 44 P HA 0.118 nan 4.420 nan 0.000 0.271 44 P C -1.062 176.316 177.300 0.129 0.000 1.216 44 P CA -0.106 63.139 63.100 0.243 0.000 0.776 44 P CB 0.937 32.747 31.700 0.183 0.000 0.881 45 K N 2.131 122.598 120.400 0.112 0.000 2.555 45 K HA 0.554 4.874 4.320 0.000 0.000 0.279 45 K C -0.998 175.656 176.600 0.091 0.000 0.986 45 K CA -0.808 55.531 56.287 0.087 0.000 0.880 45 K CB 1.887 34.435 32.500 0.081 0.000 1.474 45 K HN 0.438 nan 8.250 nan 0.000 0.433 46 M N 4.163 123.827 119.600 0.107 0.000 2.393 46 M HA 0.485 4.965 4.480 0.000 0.000 0.316 46 M C -0.416 176.016 176.300 0.220 0.000 1.087 46 M CA -0.939 54.462 55.300 0.167 0.000 0.937 46 M CB 1.516 34.210 32.600 0.158 0.000 1.668 46 M HN 0.512 nan 8.290 nan 0.000 0.438 47 I N -0.579 120.117 120.570 0.209 0.000 2.545 47 I HA 0.909 5.079 4.170 0.000 0.000 0.292 47 I C -0.235 175.814 176.117 -0.115 0.000 1.040 47 I CA -0.787 60.570 61.300 0.095 0.000 1.068 47 I CB 2.108 40.121 38.000 0.022 0.000 1.251 47 I HN 0.682 nan 8.210 nan 0.000 0.424 48 G N 2.850 111.355 108.800 -0.492 0.000 2.389 48 G HA2 0.728 4.688 3.960 0.000 0.000 0.328 48 G HA3 0.728 4.688 3.960 0.000 0.000 0.328 48 G C -0.394 174.183 174.900 -0.538 0.000 1.133 48 G CA -0.439 43.946 45.100 -1.192 0.000 0.891 48 G HN 1.048 nan 8.290 nan 0.000 0.485 49 G N -0.297 108.240 108.800 -0.437 0.000 3.247 49 G HA2 0.519 4.479 3.960 0.000 0.000 0.226 49 G HA3 0.519 4.479 3.960 0.000 0.000 0.226 49 G C -0.514 174.268 174.900 -0.197 0.000 1.220 49 G CA -0.957 44.002 45.100 -0.236 0.000 0.875 49 G HN 0.662 nan 8.290 nan 0.000 0.606 50 I N 1.164 121.662 120.570 -0.120 0.000 2.588 50 I HA 0.316 4.487 4.170 0.000 0.000 0.283 50 I C 1.572 177.646 176.117 -0.073 0.000 1.119 50 I CA 1.859 63.109 61.300 -0.083 0.000 1.419 50 I CB 1.147 39.114 38.000 -0.056 0.000 1.394 50 I HN 1.019 nan 8.210 nan 0.000 0.562 51 G N 3.934 112.706 108.800 -0.047 0.000 2.336 51 G HA2 -0.165 3.795 3.960 0.000 0.000 0.233 51 G HA3 -0.165 3.795 3.960 0.000 0.000 0.233 51 G C 0.382 175.284 174.900 0.003 0.000 1.053 51 G CA -0.017 45.072 45.100 -0.019 0.000 0.625 51 G HN 1.346 nan 8.290 nan 0.000 0.511 52 G N -1.466 107.314 108.800 -0.033 0.000 2.360 52 G HA2 0.568 4.528 3.960 0.000 0.000 0.276 52 G HA3 0.568 4.528 3.960 0.000 0.000 0.276 52 G C -1.355 173.496 174.900 -0.082 0.000 1.256 52 G CA -0.239 44.893 45.100 0.055 0.000 0.890 52 G HN 0.793 nan 8.290 nan 0.000 0.486 53 F N 0.367 120.318 119.950 0.002 0.000 2.579 53 F HA 0.795 5.322 4.527 -0.000 0.000 0.324 53 F C 0.604 176.406 175.800 0.002 0.000 1.058 53 F CA -0.823 57.178 58.000 0.003 0.000 0.944 53 F CB 2.281 41.284 39.000 0.005 0.000 1.245 53 F HN 0.576 nan 8.300 nan 0.000 0.477 54 I N -0.986 119.686 120.570 0.170 0.000 2.785 54 I HA 0.581 4.751 4.170 0.000 0.000 0.302 54 I C -1.460 174.724 176.117 0.111 0.000 1.069 54 I CA -1.137 60.225 61.300 0.104 0.000 1.045 54 I CB 2.235 40.261 38.000 0.043 0.000 1.236 54 I HN 0.436 nan 8.210 nan 0.000 0.429 55 K N 4.220 124.665 120.400 0.074 0.000 2.234 55 K HA 0.622 4.942 4.320 0.000 0.000 0.282 55 K C -0.609 176.012 176.600 0.034 0.000 1.039 55 K CA -0.686 55.638 56.287 0.061 0.000 0.928 55 K CB 1.859 34.387 32.500 0.047 0.000 1.039 55 K HN 0.597 nan 8.250 nan 0.000 0.470 56 V N -0.361 119.575 119.914 0.038 0.000 3.040 56 V HA 0.556 4.677 4.120 0.000 0.000 0.312 56 V C -0.794 175.298 176.094 -0.003 0.000 1.115 56 V CA -1.385 60.921 62.300 0.010 0.000 0.998 56 V CB 1.935 33.776 31.823 0.030 0.000 1.042 56 V HN 0.684 nan 8.190 nan 0.000 0.433 57 R N 1.938 122.394 120.500 -0.074 0.000 2.294 57 R HA 0.483 4.823 4.340 0.000 0.000 0.319 57 R C -0.628 175.666 176.300 -0.010 0.000 0.984 57 R CA -0.444 55.574 56.100 -0.136 0.000 0.861 57 R CB 1.836 31.762 30.300 -0.623 0.000 1.104 57 R HN 0.914 nan 8.270 nan 0.000 0.451 58 Q N 3.599 123.417 119.800 0.030 0.000 2.303 58 Q HA 0.200 4.540 4.340 0.000 0.000 0.257 58 Q C -1.429 174.550 176.000 -0.035 0.000 0.941 58 Q CA -0.393 55.443 55.803 0.054 0.000 0.931 58 Q CB 0.720 29.499 28.738 0.068 0.000 1.215 58 Q HN 0.527 nan 8.270 nan 0.000 0.437 59 Y N 2.296 122.662 120.300 0.109 0.000 2.377 59 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 59 Y C -0.115 175.829 175.900 0.073 0.000 1.011 59 Y CA -0.763 57.403 58.100 0.109 0.000 1.093 59 Y CB 1.638 40.146 38.460 0.081 0.000 1.201 59 Y HN 0.604 nan 8.280 nan 0.000 0.455 60 D N 1.838 122.359 120.400 0.202 0.000 2.268 60 D HA 0.193 4.833 4.640 0.000 0.000 0.249 60 D C -0.488 175.881 176.300 0.116 0.000 1.008 60 D CA -0.455 53.621 54.000 0.126 0.000 0.939 60 D CB 1.477 42.325 40.800 0.081 0.000 1.170 60 D HN 0.582 nan 8.370 nan 0.000 0.468 61 Q N -0.107 119.741 119.800 0.080 0.000 2.435 61 Q HA -0.170 4.171 4.340 0.000 0.000 0.312 61 Q C -0.541 175.496 176.000 0.061 0.000 1.333 61 Q CA 0.449 56.289 55.803 0.062 0.000 0.883 61 Q CB -0.824 27.946 28.738 0.053 0.000 1.170 61 Q HN 0.332 nan 8.270 nan 0.000 0.443 62 I N 1.009 121.616 120.570 0.061 0.000 2.353 62 I HA 0.224 4.395 4.170 0.000 0.000 0.293 62 I C 0.392 176.523 176.117 0.024 0.000 0.992 62 I CA -0.880 60.444 61.300 0.040 0.000 1.268 62 I CB 1.007 39.026 38.000 0.033 0.000 1.387 62 I HN 0.231 nan 8.210 nan 0.000 0.478 63 L N 8.242 129.474 121.223 0.014 0.000 2.360 63 L HA 0.455 4.795 4.340 0.000 0.000 0.276 63 L C -0.480 176.393 176.870 0.005 0.000 1.121 63 L CA 0.476 55.323 54.840 0.012 0.000 0.845 63 L CB 0.468 42.533 42.059 0.010 0.000 1.143 63 L HN 0.551 nan 8.230 nan 0.000 0.452 64 I N 4.222 124.799 120.570 0.011 0.000 2.582 64 I HA 0.380 4.551 4.170 0.000 0.000 0.292 64 I C -1.036 175.094 176.117 0.021 0.000 1.066 64 I CA -0.575 60.731 61.300 0.009 0.000 1.053 64 I CB 1.852 39.856 38.000 0.006 0.000 1.241 64 I HN 0.727 nan 8.210 nan 0.000 0.421 65 E N 7.817 128.029 120.200 0.020 0.000 2.109 65 E HA 0.477 4.827 4.350 0.000 0.000 0.278 65 E C -1.420 175.204 176.600 0.041 0.000 0.954 65 E CA -0.555 55.865 56.400 0.035 0.000 0.779 65 E CB 1.089 30.803 29.700 0.024 0.000 1.093 65 E HN 0.500 nan 8.360 nan 0.000 0.401 66 I N 4.906 125.515 120.570 0.064 0.000 2.382 66 I HA 0.127 4.297 4.170 0.000 0.000 0.286 66 I C 0.322 176.487 176.117 0.080 0.000 1.002 66 I CA -0.963 60.363 61.300 0.044 0.000 1.135 66 I CB 1.255 39.260 38.000 0.009 0.000 1.288 66 I HN 0.825 nan 8.210 nan 0.000 0.448 67 C N 3.041 122.380 119.300 0.065 0.000 4.056 67 C HA -0.147 4.313 4.460 0.000 0.000 0.298 67 C C 1.288 176.401 174.990 0.206 0.000 1.456 67 C CA -0.317 58.763 59.018 0.102 0.000 2.037 67 C CB -3.048 24.729 27.740 0.062 0.000 1.295 67 C HN 1.534 nan 8.230 nan 0.000 0.733 68 G N -0.873 108.008 108.800 0.136 0.000 2.160 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 68 G C -0.185 174.741 174.900 0.043 0.000 1.008 68 G CA 0.612 45.758 45.100 0.077 0.000 0.724 68 G HN 1.176 nan 8.290 nan 0.000 0.514 69 H N 0.105 119.176 119.070 0.001 0.000 2.489 69 H HA 0.380 4.937 4.556 0.001 0.000 0.343 69 H C 0.029 175.358 175.328 0.001 0.000 1.086 69 H CA -0.701 55.348 56.048 0.002 0.000 1.198 69 H CB 1.374 31.137 29.762 0.002 0.000 1.490 69 H HN 0.159 nan 8.280 nan 0.000 0.504 70 K N 1.709 122.165 120.400 0.094 0.000 2.205 70 K HA 0.623 4.944 4.320 0.000 0.000 0.279 70 K C -0.658 175.977 176.600 0.059 0.000 1.027 70 K CA -0.504 55.817 56.287 0.057 0.000 0.932 70 K CB 1.521 34.037 32.500 0.027 0.000 1.032 70 K HN 0.605 nan 8.250 nan 0.000 0.466 71 A N 3.248 126.094 122.820 0.044 0.000 2.572 71 A HA 0.658 4.978 4.320 0.000 0.000 0.295 71 A C -1.250 176.351 177.584 0.028 0.000 1.072 71 A CA -0.767 51.292 52.037 0.036 0.000 0.691 71 A CB 1.027 20.047 19.000 0.034 0.000 1.291 71 A HN 0.676 nan 8.150 nan 0.000 0.404 72 I N 1.450 122.036 120.570 0.027 0.000 2.447 72 I HA 0.640 4.810 4.170 0.000 0.000 0.287 72 I C 0.533 176.668 176.117 0.029 0.000 1.023 72 I CA -0.092 61.224 61.300 0.027 0.000 1.083 72 I CB 2.149 40.164 38.000 0.026 0.000 1.245 72 I HN 0.915 nan 8.210 nan 0.000 0.434 73 G N 3.211 112.031 108.800 0.034 0.000 2.682 73 G HA2 0.435 4.395 3.960 0.000 0.000 0.303 73 G HA3 0.435 4.395 3.960 0.000 0.000 0.303 73 G C -1.288 173.644 174.900 0.052 0.000 1.341 73 G CA -0.389 44.734 45.100 0.038 0.000 0.784 73 G HN 0.285 nan 8.290 nan 0.000 0.497 74 T N 0.667 115.254 114.554 0.055 0.000 2.817 74 T HA 0.491 4.842 4.350 0.000 0.000 0.293 74 T C 0.242 174.989 174.700 0.077 0.000 0.964 74 T CA -0.027 62.119 62.100 0.076 0.000 1.085 74 T CB 0.843 69.751 68.868 0.066 0.000 0.921 74 T HN 1.233 nan 8.240 nan 0.000 0.502 75 V N 2.620 122.601 119.914 0.111 0.000 2.540 75 V HA 0.712 4.832 4.120 0.000 0.000 0.302 75 V C -0.918 175.264 176.094 0.147 0.000 1.035 75 V CA -1.189 61.168 62.300 0.096 0.000 0.873 75 V CB 1.346 33.202 31.823 0.055 0.000 0.992 75 V HN 0.468 nan 8.190 nan 0.000 0.428 76 L N 5.686 126.968 121.223 0.098 0.000 2.307 76 L HA 0.752 5.092 4.340 0.000 0.000 0.282 76 L C 0.153 177.071 176.870 0.080 0.000 1.051 76 L CA -0.196 54.704 54.840 0.100 0.000 0.804 76 L CB 1.637 43.732 42.059 0.060 0.000 1.197 76 L HN 0.906 nan 8.230 nan 0.000 0.431 77 V N 0.388 120.355 119.914 0.088 0.000 2.487 77 V HA 1.103 5.223 4.120 0.000 0.000 0.298 77 V C -0.126 175.959 176.094 -0.014 0.000 1.028 77 V CA 0.010 62.327 62.300 0.029 0.000 0.860 77 V CB 1.095 32.932 31.823 0.023 0.000 0.991 77 V HN 0.911 nan 8.190 nan 0.000 0.427 78 G N 3.857 112.644 108.800 -0.022 0.000 2.342 78 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 78 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 78 G C -3.196 171.692 174.900 -0.021 0.000 1.313 78 G CA -0.278 44.805 45.100 -0.027 0.000 0.830 78 G HN 0.574 nan 8.290 nan 0.000 0.506 79 P HA 0.151 nan 4.420 nan 0.000 0.237 79 P C 0.256 177.550 177.300 -0.010 0.000 1.701 79 P CA 0.447 63.541 63.100 -0.011 0.000 0.955 79 P CB -0.339 31.358 31.700 -0.005 0.000 1.937 80 T N 1.849 116.395 114.554 -0.013 0.000 2.856 80 T HA 0.303 4.653 4.350 0.000 0.000 0.292 80 T C -1.261 173.430 174.700 -0.015 0.000 0.980 80 T CA -2.041 60.050 62.100 -0.015 0.000 1.091 80 T CB 0.857 69.715 68.868 -0.016 0.000 0.936 80 T HN 0.057 nan 8.240 nan 0.000 0.503 81 P HA 0.160 nan 4.420 nan 0.000 0.236 81 P C -0.288 177.004 177.300 -0.013 0.000 1.177 81 P CA 0.198 63.291 63.100 -0.013 0.000 0.773 81 P CB 0.283 31.976 31.700 -0.012 0.000 0.878 82 V N 0.851 120.756 119.914 -0.015 0.000 2.760 82 V HA 0.251 4.371 4.120 0.000 0.000 0.309 82 V C -0.192 175.892 176.094 -0.015 0.000 1.077 82 V CA -1.020 61.272 62.300 -0.014 0.000 0.910 82 V CB 1.967 33.781 31.823 -0.015 0.000 1.008 82 V HN -0.087 nan 8.190 nan 0.000 0.424 83 N N 4.178 122.870 118.700 -0.015 0.000 2.468 83 N HA 0.280 5.021 4.740 0.000 0.000 0.265 83 N C -0.789 174.712 175.510 -0.014 0.000 1.199 83 N CA -0.070 52.971 53.050 -0.015 0.000 0.928 83 N CB 0.951 39.429 38.487 -0.015 0.000 1.059 83 N HN 0.401 nan 8.380 nan 0.000 0.467 84 I N 3.894 124.456 120.570 -0.013 0.000 2.389 84 I HA 0.302 4.472 4.170 0.000 0.000 0.288 84 I C -0.052 176.058 176.117 -0.011 0.000 0.999 84 I CA -0.678 60.613 61.300 -0.014 0.000 1.129 84 I CB 1.331 39.322 38.000 -0.016 0.000 1.288 84 I HN 0.203 nan 8.210 nan 0.000 0.444 85 I N 5.903 126.466 120.570 -0.012 0.000 2.297 85 I HA 0.390 4.560 4.170 0.000 0.000 0.291 85 I C 0.915 177.025 176.117 -0.012 0.000 1.033 85 I CA -0.110 61.183 61.300 -0.011 0.000 1.253 85 I CB 0.598 38.590 38.000 -0.015 0.000 1.396 85 I HN 0.563 nan 8.210 nan 0.000 0.476 86 G N 5.806 114.601 108.800 -0.008 0.000 2.557 86 G HA2 0.404 4.365 3.960 0.000 0.000 0.302 86 G HA3 0.404 4.365 3.960 0.000 0.000 0.302 86 G C 0.861 175.757 174.900 -0.007 0.000 1.311 86 G CA -0.543 44.552 45.100 -0.008 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N -0.242 120.254 120.500 -0.006 0.000 2.152 87 R HA -0.093 4.247 4.340 0.000 0.000 0.232 87 R C 2.146 178.445 176.300 -0.001 0.000 1.117 87 R CA 1.532 57.629 56.100 -0.005 0.000 0.981 87 R CB -0.139 30.159 30.300 -0.004 0.000 0.870 87 R HN 0.714 nan 8.270 nan 0.000 0.451 88 D N 0.685 121.087 120.400 0.003 0.000 2.158 88 D HA -0.190 4.450 4.640 0.000 0.000 0.197 88 D C 1.506 177.811 176.300 0.008 0.000 0.995 88 D CA 1.273 55.278 54.000 0.008 0.000 0.846 88 D CB -0.143 40.666 40.800 0.015 0.000 0.941 88 D HN 0.153 nan 8.370 nan 0.000 0.456 89 L N -0.427 120.798 121.223 0.004 0.000 2.357 89 L HA 0.236 4.576 4.340 0.000 0.000 0.211 89 L C 2.485 179.349 176.870 -0.010 0.000 1.075 89 L CA 0.355 55.196 54.840 0.001 0.000 0.830 89 L CB -0.522 41.538 42.059 0.002 0.000 0.996 89 L HN 0.011 nan 8.230 nan 0.000 0.467 90 L N -0.464 120.750 121.223 -0.016 0.000 2.042 90 L HA -0.242 4.099 4.340 0.000 0.000 0.210 90 L C 2.571 179.426 176.870 -0.026 0.000 1.076 90 L CA 1.960 56.783 54.840 -0.028 0.000 0.749 90 L CB -1.200 40.843 42.059 -0.025 0.000 0.893 90 L HN 0.448 nan 8.230 nan 0.000 0.432 91 T N -3.126 111.421 114.554 -0.013 0.000 2.788 91 T HA -0.256 4.094 4.350 0.000 0.000 0.268 91 T C 1.718 176.417 174.700 -0.003 0.000 1.044 91 T CA 1.173 63.268 62.100 -0.008 0.000 1.139 91 T CB -0.369 68.499 68.868 -0.001 0.000 0.867 91 T HN 0.406 nan 8.240 nan 0.000 0.454 92 Q N 0.914 120.715 119.800 0.001 0.000 2.369 92 Q HA 0.158 4.499 4.340 0.000 0.000 0.206 92 Q C 2.085 178.096 176.000 0.018 0.000 0.963 92 Q CA 1.004 56.814 55.803 0.012 0.000 0.894 92 Q CB -0.439 28.309 28.738 0.017 0.000 0.965 92 Q HN 0.876 nan 8.270 nan 0.000 0.475 93 I N -4.853 115.713 120.570 -0.007 0.000 3.976 93 I HA 0.436 4.606 4.170 0.000 0.000 0.337 93 I C 0.742 176.832 176.117 -0.045 0.000 1.359 93 I CA 0.089 61.373 61.300 -0.027 0.000 1.098 93 I CB 0.309 38.225 38.000 -0.139 0.000 1.027 93 I HN 0.032 nan 8.210 nan 0.000 0.394 94 G N 1.683 110.471 108.800 -0.019 0.000 2.272 94 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 94 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 94 G C 0.065 174.943 174.900 -0.036 0.000 1.067 94 G CA 0.118 45.209 45.100 -0.014 0.000 0.902 94 G HN 0.603 nan 8.290 nan 0.000 0.500 95 C N 1.798 121.070 119.300 -0.048 0.000 2.435 95 C HA 0.873 5.333 4.460 0.000 0.000 0.375 95 C C 1.053 176.025 174.990 -0.030 0.000 1.281 95 C CA 0.595 59.582 59.018 -0.051 0.000 1.963 95 C CB -0.131 27.572 27.740 -0.061 0.000 2.490 95 C HN 1.126 nan 8.230 nan 0.000 0.557 96 T N 4.537 119.075 114.554 -0.026 0.000 2.906 96 T HA 0.614 4.965 4.350 0.000 0.000 0.295 96 T C -0.811 173.883 174.700 -0.010 0.000 1.061 96 T CA -0.769 61.320 62.100 -0.020 0.000 1.000 96 T CB 1.000 69.852 68.868 -0.028 0.000 1.103 96 T HN 0.597 nan 8.240 nan 0.000 0.486 97 L N 2.648 123.874 121.223 0.004 0.000 2.312 97 L HA 0.534 4.874 4.340 0.000 0.000 0.281 97 L C 0.246 177.119 176.870 0.005 0.000 1.070 97 L CA -0.714 54.148 54.840 0.037 0.000 0.805 97 L CB 0.658 42.770 42.059 0.088 0.000 1.174 97 L HN 0.691 nan 8.230 nan 0.000 0.434 98 N N 3.748 122.463 118.700 0.025 0.000 2.287 98 N HA 0.635 5.375 4.740 0.000 0.000 0.289 98 N C -1.203 174.333 175.510 0.042 0.000 1.066 98 N CA -0.408 52.590 53.050 -0.087 0.000 0.841 98 N CB 2.749 41.194 38.487 -0.069 0.000 1.599 98 N HN 0.391 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574