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 1a30_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.796 120.603 119.800 0.012 0.000 2.325 2 Q HA 0.641 4.983 4.340 0.003 0.000 0.262 2 Q C -1.000 175.010 176.000 0.017 0.000 0.968 2 Q CA -0.629 55.181 55.803 0.012 0.000 0.877 2 Q CB 0.887 29.637 28.738 0.022 0.000 1.253 2 Q HN 0.369 nan 8.270 nan 0.000 0.448 3 I N 4.218 124.791 120.570 0.005 0.000 2.330 3 I HA 0.257 4.428 4.170 0.003 0.000 0.289 3 I C 0.483 176.596 176.117 -0.007 0.000 1.001 3 I CA -0.767 60.537 61.300 0.006 0.000 1.193 3 I CB 1.620 39.616 38.000 -0.007 0.000 1.345 3 I HN 0.685 nan 8.210 nan 0.000 0.461 4 T N 3.684 118.248 114.554 0.017 0.000 2.849 4 T HA 0.434 4.786 4.350 0.003 0.000 0.284 4 T C 0.456 175.085 174.700 -0.119 0.000 1.004 4 T CA -0.599 61.473 62.100 -0.047 0.000 1.021 4 T CB 1.378 70.309 68.868 0.104 0.000 1.013 4 T HN 0.476 nan 8.240 nan 0.000 0.527 5 L N 0.423 121.452 121.223 -0.323 0.000 2.928 5 L HA 0.313 4.654 4.340 0.003 0.000 0.246 5 L C 1.048 177.764 176.870 -0.256 0.000 1.239 5 L CA -0.578 54.107 54.840 -0.257 0.000 1.035 5 L CB -0.343 41.566 42.059 -0.250 0.000 1.360 5 L HN 0.786 nan 8.230 nan 0.000 0.529 6 W N 0.988 122.283 121.300 -0.009 0.000 2.374 6 W HA -0.065 4.597 4.660 0.003 0.000 0.288 6 W C 1.109 177.623 176.519 -0.010 0.000 1.218 6 W CA 0.527 57.866 57.345 -0.009 0.000 1.245 6 W CB 0.153 29.609 29.460 -0.006 0.000 1.126 6 W HN 0.037 nan 8.180 nan 0.000 0.545 7 K N -0.827 119.674 120.400 0.168 0.000 2.439 7 K HA 0.369 4.691 4.320 0.003 0.000 0.260 7 K C -0.448 176.177 176.600 0.042 0.000 1.032 7 K CA -1.234 55.109 56.287 0.095 0.000 0.882 7 K CB 1.489 34.045 32.500 0.094 0.000 1.420 7 K HN -0.375 nan 8.250 nan 0.000 0.455 8 R N 2.359 122.875 120.500 0.025 0.000 2.486 8 R HA 0.007 4.348 4.340 0.003 0.000 0.303 8 R C -1.950 174.354 176.300 0.006 0.000 0.958 8 R CA -0.760 55.344 56.100 0.007 0.000 1.077 8 R CB -0.242 30.061 30.300 0.004 0.000 0.921 8 R HN 0.261 nan 8.270 nan 0.000 0.406 9 P HA 0.020 nan 4.420 nan 0.000 0.241 9 P C -0.857 176.439 177.300 -0.007 0.000 1.760 9 P CA -0.106 62.990 63.100 -0.008 0.000 1.081 9 P CB 0.223 31.911 31.700 -0.021 0.000 1.975 10 L N 3.767 124.991 121.223 0.000 0.000 2.312 10 L HA 0.369 4.711 4.340 0.003 0.000 0.281 10 L C 0.664 177.534 176.870 0.000 0.000 1.070 10 L CA -0.478 54.361 54.840 -0.001 0.000 0.805 10 L CB 1.539 43.599 42.059 0.002 0.000 1.174 10 L HN 0.168 nan 8.230 nan 0.000 0.434 11 V N -0.592 119.320 119.914 -0.003 0.000 3.130 11 V HA 0.719 4.841 4.120 0.003 0.000 0.310 11 V C -0.146 175.949 176.094 0.001 0.000 1.158 11 V CA -0.714 61.586 62.300 -0.001 0.000 1.029 11 V CB 1.856 33.676 31.823 -0.006 0.000 1.057 11 V HN 0.670 nan 8.190 nan 0.000 0.436 12 T N 4.188 118.745 114.554 0.005 0.000 2.856 12 T HA 0.724 5.076 4.350 0.003 0.000 0.292 12 T C -0.001 174.703 174.700 0.007 0.000 0.980 12 T CA 0.086 62.189 62.100 0.005 0.000 1.091 12 T CB 0.641 69.513 68.868 0.008 0.000 0.936 12 T HN 0.968 nan 8.240 nan 0.000 0.503 13 I N -0.646 119.926 120.570 0.003 0.000 3.108 13 I HA 0.784 4.956 4.170 0.003 0.000 0.312 13 I C -0.823 175.295 176.117 0.001 0.000 1.095 13 I CA -1.346 59.957 61.300 0.004 0.000 1.000 13 I CB 2.402 40.402 38.000 -0.000 0.000 1.229 13 I HN 0.357 nan 8.210 nan 0.000 0.454 14 K N 3.810 124.211 120.400 0.001 0.000 2.545 14 K HA 0.651 4.973 4.320 0.003 0.000 0.252 14 K C -1.992 174.602 176.600 -0.010 0.000 0.948 14 K CA -0.600 55.685 56.287 -0.004 0.000 0.827 14 K CB 2.187 34.687 32.500 -0.000 0.000 1.128 14 K HN 0.807 nan 8.250 nan 0.000 0.429 15 I N 2.567 123.125 120.570 -0.020 0.000 2.607 15 I HA 0.360 4.532 4.170 0.003 0.000 0.290 15 I C 0.442 176.533 176.117 -0.043 0.000 1.129 15 I CA 0.069 61.350 61.300 -0.031 0.000 1.042 15 I CB 1.782 39.760 38.000 -0.037 0.000 1.242 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.604 113.374 108.800 -0.049 0.000 2.258 16 G HA2 -0.187 3.775 3.960 0.003 0.000 0.274 16 G HA3 -0.187 3.775 3.960 0.003 0.000 0.274 16 G C 1.005 175.882 174.900 -0.038 0.000 1.021 16 G CA 0.461 45.528 45.100 -0.056 0.000 0.798 16 G HN 2.075 nan 8.290 nan 0.000 0.507 17 G N -2.017 106.767 108.800 -0.027 0.000 2.160 17 G HA2 -0.202 3.760 3.960 0.003 0.000 0.251 17 G HA3 -0.202 3.760 3.960 0.003 0.000 0.251 17 G C 0.059 174.948 174.900 -0.019 0.000 1.008 17 G CA 1.079 46.168 45.100 -0.019 0.000 0.724 17 G HN 1.256 nan 8.290 nan 0.000 0.514 18 Q N -1.060 118.727 119.800 -0.022 0.000 2.353 18 Q HA 0.688 5.029 4.340 0.003 0.000 0.268 18 Q C -0.636 175.354 176.000 -0.016 0.000 1.045 18 Q CA -1.068 54.723 55.803 -0.020 0.000 0.811 18 Q CB 2.316 31.038 28.738 -0.027 0.000 1.305 18 Q HN 0.148 nan 8.270 nan 0.000 0.447 19 L N 2.801 124.016 121.223 -0.012 0.000 2.305 19 L HA 0.408 4.750 4.340 0.003 0.000 0.281 19 L C -0.622 176.242 176.870 -0.009 0.000 1.085 19 L CA 0.667 55.502 54.840 -0.008 0.000 0.813 19 L CB 0.564 42.621 42.059 -0.005 0.000 1.157 19 L HN 0.526 nan 8.230 nan 0.000 0.436 20 K N 2.650 123.045 120.400 -0.008 0.000 2.469 20 K HA 0.529 4.851 4.320 0.003 0.000 0.268 20 K C -1.262 175.335 176.600 -0.006 0.000 1.027 20 K CA -1.035 55.246 56.287 -0.009 0.000 0.893 20 K CB 1.884 34.376 32.500 -0.014 0.000 1.460 20 K HN 0.296 nan 8.250 nan 0.000 0.449 21 E N 0.588 120.784 120.200 -0.006 0.000 2.191 21 E HA 0.648 5.000 4.350 0.003 0.000 0.274 21 E C -1.241 175.355 176.600 -0.007 0.000 0.948 21 E CA -0.560 55.838 56.400 -0.005 0.000 0.802 21 E CB 2.075 31.773 29.700 -0.003 0.000 1.137 21 E HN 0.667 nan 8.360 nan 0.000 0.397 22 A N 2.328 125.144 122.820 -0.006 0.000 2.587 22 A HA 0.575 4.897 4.320 0.003 0.000 0.293 22 A C -1.586 175.993 177.584 -0.009 0.000 1.087 22 A CA -0.698 51.334 52.037 -0.008 0.000 0.692 22 A CB 1.250 20.244 19.000 -0.009 0.000 1.291 22 A HN 0.426 nan 8.150 nan 0.000 0.407 23 L N 1.329 122.545 121.223 -0.011 0.000 2.275 23 L HA 0.550 4.892 4.340 0.003 0.000 0.288 23 L C -0.712 176.148 176.870 -0.017 0.000 1.046 23 L CA -0.286 54.546 54.840 -0.013 0.000 0.805 23 L CB 0.816 42.867 42.059 -0.014 0.000 1.193 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 5.094 126.305 121.223 -0.019 0.000 2.407 24 L HA 0.221 4.563 4.340 0.003 0.000 0.282 24 L C -0.366 176.490 176.870 -0.024 0.000 1.110 24 L CA 0.015 54.842 54.840 -0.023 0.000 0.863 24 L CB 0.043 42.086 42.059 -0.027 0.000 1.207 24 L HN 0.591 nan 8.230 nan 0.000 0.454 25 D N 2.146 122.532 120.400 -0.022 0.000 2.472 25 D HA 0.088 4.730 4.640 0.003 0.000 0.234 25 D C 1.312 177.599 176.300 -0.022 0.000 1.088 25 D CA -0.328 53.658 54.000 -0.024 0.000 0.882 25 D CB 1.344 42.131 40.800 -0.023 0.000 1.037 25 D HN 0.563 nan 8.370 nan 0.000 0.520 26 T N -0.383 114.157 114.554 -0.023 0.000 3.051 26 T HA -0.003 4.348 4.350 0.003 0.000 0.269 26 T C 1.686 176.375 174.700 -0.019 0.000 1.127 26 T CA 0.639 62.728 62.100 -0.018 0.000 1.107 26 T CB 0.080 68.938 68.868 -0.015 0.000 0.898 26 T HN 0.281 nan 8.240 nan 0.000 0.517 27 G N 0.577 109.362 108.800 -0.025 0.000 2.985 27 G HA2 0.497 4.459 3.960 0.003 0.000 0.209 27 G HA3 0.497 4.459 3.960 0.003 0.000 0.209 27 G C 0.429 175.312 174.900 -0.028 0.000 1.165 27 G CA 0.025 45.108 45.100 -0.028 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.357 123.163 122.820 -0.024 0.000 2.276 28 A HA 0.546 4.868 4.320 0.003 0.000 0.316 28 A C 0.631 178.207 177.584 -0.014 0.000 1.229 28 A CA -0.499 51.524 52.037 -0.023 0.000 0.851 28 A CB 0.948 19.935 19.000 -0.022 0.000 1.165 28 A HN 0.038 nan 8.150 nan 0.000 0.513 29 D N 0.889 121.281 120.400 -0.013 0.000 2.123 29 D HA -0.045 4.597 4.640 0.003 0.000 0.200 29 D C 0.138 176.440 176.300 0.003 0.000 0.976 29 D CA 1.463 55.461 54.000 -0.003 0.000 0.831 29 D CB 0.217 41.018 40.800 0.001 0.000 0.974 29 D HN 0.659 nan 8.370 nan 0.000 0.469 30 D N -0.348 120.054 120.400 0.003 0.000 2.506 30 D HA 0.279 4.921 4.640 0.003 0.000 0.254 30 D C -0.266 176.039 176.300 0.008 0.000 1.089 30 D CA -0.303 53.704 54.000 0.012 0.000 1.050 30 D CB 1.190 42.001 40.800 0.019 0.000 1.221 30 D HN -0.255 nan 8.370 nan 0.000 0.589 31 T N 0.499 115.063 114.554 0.016 0.000 2.770 31 T HA 0.439 4.791 4.350 0.003 0.000 0.283 31 T C -0.335 174.376 174.700 0.017 0.000 0.988 31 T CA -0.549 61.558 62.100 0.012 0.000 0.957 31 T CB 1.030 69.907 68.868 0.015 0.000 0.930 31 T HN 0.063 nan 8.240 nan 0.000 0.443 32 V N 5.458 125.377 119.914 0.008 0.000 2.444 32 V HA 0.501 4.623 4.120 0.003 0.000 0.294 32 V C -0.467 175.627 176.094 0.001 0.000 1.022 32 V CA -0.973 61.333 62.300 0.009 0.000 0.850 32 V CB 1.405 33.229 31.823 0.001 0.000 0.992 32 V HN 0.714 nan 8.190 nan 0.000 0.426 33 I N 2.842 123.413 120.570 0.001 0.000 2.460 33 I HA 0.450 4.621 4.170 0.003 0.000 0.298 33 I C 0.672 176.780 176.117 -0.015 0.000 0.989 33 I CA -0.793 60.500 61.300 -0.011 0.000 1.173 33 I CB 1.786 39.774 38.000 -0.021 0.000 1.338 33 I HN 0.683 nan 8.210 nan 0.000 0.456 34 E N 2.413 122.602 120.200 -0.019 0.000 2.418 34 E HA -0.037 4.315 4.350 0.003 0.000 0.261 34 E C -0.250 176.333 176.600 -0.029 0.000 1.070 34 E CA -0.206 56.182 56.400 -0.021 0.000 0.931 34 E CB 0.440 30.128 29.700 -0.019 0.000 0.954 34 E HN 0.309 nan 8.360 nan 0.000 0.439 35 E N 2.239 122.421 120.200 -0.030 0.000 3.197 35 E HA -0.127 4.225 4.350 0.003 0.000 0.251 35 E C -0.505 176.068 176.600 -0.044 0.000 0.912 35 E CA 1.109 57.485 56.400 -0.040 0.000 0.960 35 E CB -0.120 29.558 29.700 -0.037 0.000 0.897 35 E HN 0.380 nan 8.360 nan 0.000 0.550 36 M N 0.621 120.186 119.600 -0.058 0.000 2.949 36 M HA 0.500 4.982 4.480 0.003 0.000 0.270 36 M C -1.203 175.041 176.300 -0.094 0.000 1.221 36 M CA -0.955 54.304 55.300 -0.068 0.000 0.818 36 M CB 1.611 34.166 32.600 -0.074 0.000 1.635 36 M HN 0.179 nan 8.290 nan 0.000 0.492 37 S N 1.085 116.726 115.700 -0.097 0.000 2.489 37 S HA 0.870 5.342 4.470 0.003 0.000 0.291 37 S C -0.803 173.677 174.600 -0.201 0.000 1.151 37 S CA -0.764 57.370 58.200 -0.110 0.000 1.082 37 S CB 1.268 64.438 63.200 -0.051 0.000 1.019 37 S HN 0.661 nan 8.310 nan 0.000 0.492 38 L N 2.684 123.698 121.223 -0.347 0.000 2.388 38 L HA 0.626 4.968 4.340 0.003 0.000 0.264 38 L C -2.309 174.415 176.870 -0.243 0.000 0.998 38 L CA -2.193 52.359 54.840 -0.480 0.000 0.817 38 L CB 2.653 44.076 42.059 -1.061 0.000 1.338 38 L HN 0.538 nan 8.230 nan 0.000 0.414 39 P HA 0.520 nan 4.420 nan 0.000 0.279 39 P C -0.182 177.227 177.300 0.182 0.000 1.252 39 P CA 0.103 63.243 63.100 0.067 0.000 0.811 39 P CB 1.688 33.406 31.700 0.031 0.000 1.035 40 G N -1.327 107.603 108.800 0.218 0.000 2.592 40 G HA2 0.308 4.270 3.960 0.003 0.000 0.684 40 G HA3 0.308 4.270 3.960 0.003 0.000 0.684 40 G C -0.407 174.667 174.900 0.290 0.000 1.291 40 G CA -0.357 44.882 45.100 0.232 0.000 0.891 40 G HN 0.714 nan 8.290 nan 0.000 0.544 41 R N -0.483 120.116 120.500 0.165 0.000 2.560 41 R HA 0.794 5.136 4.340 0.003 0.000 0.270 41 R C 0.448 176.766 176.300 0.031 0.000 1.074 41 R CA 0.670 56.785 56.100 0.025 0.000 1.140 41 R CB 0.583 30.848 30.300 -0.058 0.000 1.073 41 R HN 2.012 nan 8.270 nan 0.000 0.527 42 W N 0.270 121.440 121.300 -0.216 0.000 3.118 42 W HA 0.599 5.260 4.660 0.003 0.000 0.328 42 W C -1.234 175.139 176.519 -0.244 0.000 1.239 42 W CA -1.103 55.987 57.345 -0.425 0.000 1.176 42 W CB 1.170 30.050 29.460 -0.967 0.000 1.433 42 W HN 0.844 nan 8.180 nan 0.000 0.562 43 K N 1.698 122.155 120.400 0.094 0.000 2.422 43 K HA 0.580 4.902 4.320 0.003 0.000 0.251 43 K C -2.801 173.948 176.600 0.249 0.000 0.933 43 K CA -1.859 54.449 56.287 0.036 0.000 0.798 43 K CB 2.720 35.194 32.500 -0.044 0.000 1.238 43 K HN 0.021 nan 8.250 nan 0.000 0.428 44 P HA 0.047 nan 4.420 nan 0.000 0.269 44 P C -1.202 176.168 177.300 0.117 0.000 1.209 44 P CA -0.076 63.161 63.100 0.228 0.000 0.776 44 P CB 0.877 32.695 31.700 0.197 0.000 0.876 45 K N 1.834 122.292 120.400 0.098 0.000 2.556 45 K HA 0.530 4.852 4.320 0.003 0.000 0.274 45 K C -1.239 175.414 176.600 0.089 0.000 0.966 45 K CA -0.787 55.548 56.287 0.080 0.000 0.865 45 K CB 1.586 34.131 32.500 0.076 0.000 1.444 45 K HN 0.311 nan 8.250 nan 0.000 0.433 46 M N 4.797 124.463 119.600 0.110 0.000 2.190 46 M HA 0.423 4.905 4.480 0.003 0.000 0.312 46 M C -0.527 175.943 176.300 0.283 0.000 0.990 46 M CA -0.699 54.709 55.300 0.179 0.000 0.927 46 M CB 0.975 33.646 32.600 0.118 0.000 1.571 46 M HN 0.582 nan 8.290 nan 0.000 0.427 47 I N -0.057 120.668 120.570 0.257 0.000 2.569 47 I HA 1.030 5.202 4.170 0.003 0.000 0.296 47 I C -0.081 175.959 176.117 -0.129 0.000 1.028 47 I CA -0.714 60.656 61.300 0.116 0.000 1.082 47 I CB 2.298 40.315 38.000 0.029 0.000 1.264 47 I HN 0.626 nan 8.210 nan 0.000 0.429 48 G N 2.181 110.627 108.800 -0.590 0.000 2.630 48 G HA2 0.859 4.821 3.960 0.003 0.000 0.296 48 G HA3 0.859 4.821 3.960 0.003 0.000 0.296 48 G C -0.763 173.796 174.900 -0.567 0.000 1.285 48 G CA -0.508 43.911 45.100 -1.135 0.000 0.958 48 G HN 1.152 nan 8.290 nan 0.000 0.479 49 G N -1.045 107.488 108.800 -0.444 0.000 2.529 49 G HA2 0.381 4.343 3.960 0.003 0.000 0.238 49 G HA3 0.381 4.343 3.960 0.003 0.000 0.238 49 G C -1.012 173.786 174.900 -0.169 0.000 1.207 49 G CA -0.759 44.199 45.100 -0.237 0.000 0.928 49 G HN 0.595 nan 8.290 nan 0.000 0.495 50 I N 2.286 122.793 120.570 -0.104 0.000 2.668 50 I HA 0.306 4.477 4.170 0.003 0.000 0.285 50 I C 1.719 177.802 176.117 -0.057 0.000 1.168 50 I CA 2.269 63.529 61.300 -0.067 0.000 1.424 50 I CB -0.031 37.940 38.000 -0.048 0.000 1.377 50 I HN 1.673 nan 8.210 nan 0.000 0.560 51 G N 4.192 112.970 108.800 -0.036 0.000 2.175 51 G HA2 -0.050 3.912 3.960 0.003 0.000 0.244 51 G HA3 -0.050 3.912 3.960 0.003 0.000 0.244 51 G C 0.610 175.512 174.900 0.004 0.000 0.982 51 G CA 0.106 45.198 45.100 -0.014 0.000 0.641 51 G HN 1.590 nan 8.290 nan 0.000 0.527 52 G N -1.433 107.354 108.800 -0.021 0.000 2.337 52 G HA2 0.383 4.345 3.960 0.003 0.000 0.197 52 G HA3 0.383 4.345 3.960 0.003 0.000 0.197 52 G C -0.490 174.382 174.900 -0.047 0.000 1.238 52 G CA -0.113 45.024 45.100 0.061 0.000 1.119 52 G HN 1.105 nan 8.290 nan 0.000 0.514 53 F N 0.643 120.594 119.950 0.001 0.000 2.541 53 F HA 0.866 5.393 4.527 -0.000 0.000 0.331 53 F C 0.912 176.712 175.800 0.002 0.000 1.057 53 F CA -0.328 57.673 58.000 0.002 0.000 0.975 53 F CB 1.913 40.915 39.000 0.004 0.000 1.246 53 F HN 0.684 nan 8.300 nan 0.000 0.484 54 I N -0.973 119.716 120.570 0.197 0.000 2.802 54 I HA 0.520 4.692 4.170 0.003 0.000 0.298 54 I C -1.329 174.854 176.117 0.110 0.000 1.176 54 I CA -1.069 60.297 61.300 0.110 0.000 1.025 54 I CB 2.286 40.315 38.000 0.049 0.000 1.243 54 I HN 0.447 nan 8.210 nan 0.000 0.424 55 K N 4.470 124.913 120.400 0.072 0.000 2.201 55 K HA 0.695 5.017 4.320 0.003 0.000 0.278 55 K C -0.822 175.795 176.600 0.029 0.000 1.027 55 K CA -0.547 55.775 56.287 0.059 0.000 0.909 55 K CB 1.561 34.088 32.500 0.045 0.000 1.062 55 K HN 0.685 nan 8.250 nan 0.000 0.465 56 V N 0.739 120.670 119.914 0.029 0.000 3.141 56 V HA 0.615 4.737 4.120 0.003 0.000 0.312 56 V C -1.010 175.067 176.094 -0.028 0.000 1.157 56 V CA -1.274 61.022 62.300 -0.006 0.000 1.041 56 V CB 1.807 33.641 31.823 0.018 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.713 122.146 120.500 -0.111 0.000 2.255 57 R HA 0.446 4.788 4.340 0.003 0.000 0.326 57 R C -0.602 175.644 176.300 -0.091 0.000 0.986 57 R CA -0.401 55.568 56.100 -0.218 0.000 0.847 57 R CB 1.687 31.548 30.300 -0.731 0.000 1.111 57 R HN 0.897 nan 8.270 nan 0.000 0.452 58 Q N 3.777 123.567 119.800 -0.017 0.000 2.322 58 Q HA 0.171 4.513 4.340 0.003 0.000 0.256 58 Q C -1.395 174.584 176.000 -0.035 0.000 0.960 58 Q CA -0.312 55.508 55.803 0.029 0.000 0.934 58 Q CB 0.626 29.399 28.738 0.060 0.000 1.200 58 Q HN 0.503 nan 8.270 nan 0.000 0.435 59 Y N 2.459 122.828 120.300 0.113 0.000 2.352 59 Y HA 0.328 4.880 4.550 0.003 0.000 0.339 59 Y C -0.120 175.825 175.900 0.076 0.000 0.992 59 Y CA -0.728 57.441 58.100 0.115 0.000 1.100 59 Y CB 1.547 40.059 38.460 0.086 0.000 1.192 59 Y HN 0.601 nan 8.280 nan 0.000 0.458 60 D N 1.757 122.284 120.400 0.211 0.000 2.326 60 D HA 0.196 4.838 4.640 0.003 0.000 0.251 60 D C -0.537 175.833 176.300 0.117 0.000 1.023 60 D CA -0.526 53.553 54.000 0.131 0.000 0.966 60 D CB 1.290 42.142 40.800 0.087 0.000 1.156 60 D HN 0.568 nan 8.370 nan 0.000 0.494 61 Q N -0.134 119.715 119.800 0.080 0.000 2.443 61 Q HA -0.170 4.172 4.340 0.003 0.000 0.337 61 Q C -0.654 175.381 176.000 0.058 0.000 1.401 61 Q CA 0.401 56.240 55.803 0.061 0.000 0.943 61 Q CB -0.823 27.946 28.738 0.052 0.000 1.177 61 Q HN 0.313 nan 8.270 nan 0.000 0.394 62 I N 1.149 121.752 120.570 0.056 0.000 2.359 62 I HA 0.376 4.548 4.170 0.003 0.000 0.294 62 I C 0.788 176.917 176.117 0.020 0.000 0.987 62 I CA -0.754 60.565 61.300 0.032 0.000 1.225 62 I CB 1.329 39.342 38.000 0.023 0.000 1.366 62 I HN 0.213 nan 8.210 nan 0.000 0.466 63 I N 6.661 127.236 120.570 0.009 0.000 2.428 63 I HA 0.389 4.561 4.170 0.003 0.000 0.289 63 I C 0.004 176.123 176.117 0.003 0.000 1.019 63 I CA -0.221 61.085 61.300 0.009 0.000 1.351 63 I CB 1.036 39.041 38.000 0.007 0.000 1.412 63 I HN 0.312 nan 8.210 nan 0.000 0.513 64 I N 5.075 125.651 120.570 0.009 0.000 2.722 64 I HA 0.297 4.469 4.170 0.003 0.000 0.295 64 I C -0.580 175.548 176.117 0.018 0.000 1.161 64 I CA -0.633 60.672 61.300 0.008 0.000 1.032 64 I CB 2.602 40.606 38.000 0.007 0.000 1.244 64 I HN 0.584 nan 8.210 nan 0.000 0.421 65 E N 6.182 126.393 120.200 0.018 0.000 2.151 65 E HA 0.592 4.944 4.350 0.003 0.000 0.275 65 E C -1.471 175.151 176.600 0.036 0.000 0.936 65 E CA -0.567 55.852 56.400 0.032 0.000 0.777 65 E CB 1.501 31.216 29.700 0.025 0.000 1.108 65 E HN 0.441 nan 8.360 nan 0.000 0.401 66 I N 4.602 125.205 120.570 0.056 0.000 2.448 66 I HA 0.199 4.371 4.170 0.003 0.000 0.281 66 I C -0.353 175.804 176.117 0.067 0.000 1.027 66 I CA -0.702 60.621 61.300 0.038 0.000 1.111 66 I CB 1.283 39.289 38.000 0.011 0.000 1.236 66 I HN 0.727 nan 8.210 nan 0.000 0.452 67 C N 5.013 124.352 119.300 0.065 0.000 4.350 67 C HA -0.140 4.322 4.460 0.003 0.000 0.302 67 C C 1.596 176.721 174.990 0.224 0.000 1.390 67 C CA 0.602 59.680 59.018 0.100 0.000 2.016 67 C CB -2.411 25.354 27.740 0.041 0.000 1.271 67 C HN 1.328 nan 8.230 nan 0.000 0.760 68 G N -0.871 108.017 108.800 0.147 0.000 2.162 68 G HA2 -0.248 3.713 3.960 0.003 0.000 0.260 68 G HA3 -0.248 3.713 3.960 0.003 0.000 0.260 68 G C -0.379 174.542 174.900 0.035 0.000 0.976 68 G CA 0.757 45.909 45.100 0.086 0.000 0.655 68 G HN 0.945 nan 8.290 nan 0.000 0.533 69 H N 0.025 119.096 119.070 0.001 0.000 2.595 69 H HA 0.542 5.100 4.556 0.003 0.000 0.313 69 H C 0.349 175.677 175.328 0.001 0.000 1.023 69 H CA -0.617 55.432 56.048 0.002 0.000 1.218 69 H CB 1.405 31.168 29.762 0.002 0.000 1.403 69 H HN 0.164 nan 8.280 nan 0.000 0.477 70 K N 2.806 123.248 120.400 0.070 0.000 2.218 70 K HA 0.695 5.017 4.320 0.003 0.000 0.276 70 K C -0.813 175.818 176.600 0.053 0.000 1.022 70 K CA -0.274 56.041 56.287 0.046 0.000 0.946 70 K CB 0.671 33.181 32.500 0.016 0.000 1.000 70 K HN 0.729 nan 8.250 nan 0.000 0.468 71 A N 4.355 127.200 122.820 0.042 0.000 2.594 71 A HA 0.700 5.022 4.320 0.003 0.000 0.291 71 A C -1.526 176.074 177.584 0.027 0.000 1.105 71 A CA -0.865 51.194 52.037 0.036 0.000 0.694 71 A CB 1.220 20.243 19.000 0.039 0.000 1.291 71 A HN 0.758 nan 8.150 nan 0.000 0.410 72 I N -0.057 120.529 120.570 0.026 0.000 2.619 72 I HA 0.741 4.912 4.170 0.003 0.000 0.292 72 I C -0.001 176.134 176.117 0.029 0.000 1.100 72 I CA 0.162 61.478 61.300 0.026 0.000 1.043 72 I CB 2.182 40.197 38.000 0.025 0.000 1.239 72 I HN 1.295 nan 8.210 nan 0.000 0.420 73 G N 3.479 112.300 108.800 0.034 0.000 2.340 73 G HA2 0.258 4.219 3.960 0.003 0.000 0.299 73 G HA3 0.258 4.219 3.960 0.003 0.000 0.299 73 G C -1.396 173.535 174.900 0.053 0.000 1.291 73 G CA -0.558 44.566 45.100 0.039 0.000 0.841 73 G HN 0.446 nan 8.290 nan 0.000 0.500 74 T N 0.314 114.902 114.554 0.057 0.000 2.851 74 T HA 0.504 4.856 4.350 0.003 0.000 0.298 74 T C -0.172 174.576 174.700 0.080 0.000 0.977 74 T CA 0.047 62.194 62.100 0.078 0.000 1.126 74 T CB 1.285 70.194 68.868 0.068 0.000 0.916 74 T HN 0.569 nan 8.240 nan 0.000 0.529 75 V N 5.140 125.122 119.914 0.114 0.000 2.531 75 V HA 0.419 4.541 4.120 0.003 0.000 0.301 75 V C -0.247 175.941 176.094 0.157 0.000 1.034 75 V CA -0.886 61.474 62.300 0.100 0.000 0.865 75 V CB 1.627 33.487 31.823 0.061 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 5.224 126.511 121.223 0.107 0.000 2.289 76 L HA 0.661 5.003 4.340 0.003 0.000 0.285 76 L C -0.554 176.368 176.870 0.087 0.000 1.049 76 L CA -0.756 54.147 54.840 0.106 0.000 0.804 76 L CB 1.689 43.785 42.059 0.062 0.000 1.195 76 L HN 0.318 nan 8.230 nan 0.000 0.428 77 V N 2.272 122.249 119.914 0.104 0.000 2.417 77 V HA 0.923 5.045 4.120 0.003 0.000 0.291 77 V C 0.424 176.515 176.094 -0.006 0.000 1.024 77 V CA -0.182 62.147 62.300 0.049 0.000 0.861 77 V CB 1.287 33.161 31.823 0.086 0.000 0.985 77 V HN 1.012 nan 8.190 nan 0.000 0.436 78 G N 4.963 113.754 108.800 -0.016 0.000 2.428 78 G HA2 0.428 4.390 3.960 0.003 0.000 0.304 78 G HA3 0.428 4.390 3.960 0.003 0.000 0.304 78 G C -3.036 171.853 174.900 -0.019 0.000 1.303 78 G CA -0.529 44.555 45.100 -0.026 0.000 0.825 78 G HN 0.382 nan 8.290 nan 0.000 0.484 79 P HA 0.131 nan 4.420 nan 0.000 0.246 79 P C 0.345 177.641 177.300 -0.008 0.000 1.675 79 P CA 0.452 63.546 63.100 -0.010 0.000 0.908 79 P CB -0.416 31.281 31.700 -0.005 0.000 1.890 80 T N 1.202 115.750 114.554 -0.010 0.000 2.897 80 T HA 0.258 4.609 4.350 0.003 0.000 0.294 80 T C -1.406 173.287 174.700 -0.012 0.000 1.004 80 T CA -1.759 60.334 62.100 -0.012 0.000 1.106 80 T CB 0.719 69.579 68.868 -0.012 0.000 0.949 80 T HN -0.025 nan 8.240 nan 0.000 0.520 81 P HA 0.099 nan 4.420 nan 0.000 0.220 81 P C -0.086 177.207 177.300 -0.011 0.000 1.148 81 P CA 0.369 63.462 63.100 -0.011 0.000 0.803 81 P CB 0.230 31.923 31.700 -0.012 0.000 0.782 82 V N -1.027 118.880 119.914 -0.013 0.000 3.012 82 V HA 0.385 4.507 4.120 0.003 0.000 0.307 82 V C -1.476 174.611 176.094 -0.013 0.000 1.166 82 V CA -1.161 61.131 62.300 -0.012 0.000 0.974 82 V CB 2.164 33.980 31.823 -0.012 0.000 1.040 82 V HN -0.250 nan 8.190 nan 0.000 0.428 83 N N 5.259 123.952 118.700 -0.012 0.000 2.475 83 N HA 0.422 5.164 4.740 0.003 0.000 0.267 83 N C -0.371 175.132 175.510 -0.012 0.000 1.169 83 N CA 0.268 53.311 53.050 -0.012 0.000 0.947 83 N CB 0.843 39.323 38.487 -0.012 0.000 1.061 83 N HN 0.804 nan 8.380 nan 0.000 0.466 84 I N -0.904 119.659 120.570 -0.011 0.000 2.545 84 I HA 0.491 4.663 4.170 0.003 0.000 0.292 84 I C -0.856 175.255 176.117 -0.009 0.000 1.040 84 I CA -0.936 60.357 61.300 -0.012 0.000 1.068 84 I CB 1.809 39.800 38.000 -0.016 0.000 1.251 84 I HN 0.061 nan 8.210 nan 0.000 0.424 85 I N 5.390 125.954 120.570 -0.011 0.000 2.307 85 I HA 0.437 4.609 4.170 0.003 0.000 0.289 85 I C 0.959 177.070 176.117 -0.010 0.000 1.021 85 I CA 0.103 61.398 61.300 -0.008 0.000 1.224 85 I CB 0.658 38.652 38.000 -0.011 0.000 1.376 85 I HN 0.887 nan 8.210 nan 0.000 0.470 86 G N 5.698 114.495 108.800 -0.005 0.000 2.537 86 G HA2 0.337 4.299 3.960 0.003 0.000 0.297 86 G HA3 0.337 4.299 3.960 0.003 0.000 0.297 86 G C 0.908 175.805 174.900 -0.004 0.000 1.310 86 G CA -0.522 44.574 45.100 -0.006 0.000 1.027 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 R N 0.156 120.653 120.500 -0.004 0.000 2.159 87 R HA -0.140 4.202 4.340 0.003 0.000 0.237 87 R C 2.271 178.573 176.300 0.003 0.000 1.131 87 R CA 1.419 57.518 56.100 -0.002 0.000 0.982 87 R CB -0.137 30.162 30.300 -0.001 0.000 0.868 87 R HN 0.699 nan 8.270 nan 0.000 0.453 88 N N 0.920 119.624 118.700 0.007 0.000 2.381 88 N HA -0.169 4.573 4.740 0.003 0.000 0.182 88 N C 1.458 176.976 175.510 0.013 0.000 1.025 88 N CA 1.298 54.355 53.050 0.012 0.000 0.888 88 N CB -0.082 38.416 38.487 0.018 0.000 0.965 88 N HN 0.306 nan 8.380 nan 0.000 0.438 89 L N -0.915 120.314 121.223 0.009 0.000 2.609 89 L HA 0.169 4.511 4.340 0.003 0.000 0.230 89 L C 1.825 178.696 176.870 0.002 0.000 1.064 89 L CA -0.137 54.709 54.840 0.010 0.000 0.873 89 L CB -0.027 42.038 42.059 0.010 0.000 1.139 89 L HN -0.032 nan 8.230 nan 0.000 0.490 90 L N 0.543 121.762 121.223 -0.005 0.000 2.079 90 L HA -0.190 4.151 4.340 0.003 0.000 0.210 90 L C 2.827 179.689 176.870 -0.014 0.000 1.081 90 L CA 2.609 57.440 54.840 -0.016 0.000 0.752 90 L CB -1.029 41.020 42.059 -0.016 0.000 0.896 90 L HN 0.425 nan 8.230 nan 0.000 0.433 91 T N -4.351 110.201 114.554 -0.004 0.000 2.746 91 T HA -0.208 4.143 4.350 0.003 0.000 0.267 91 T C 1.776 176.480 174.700 0.007 0.000 1.039 91 T CA 0.843 62.943 62.100 0.000 0.000 1.142 91 T CB -0.343 68.528 68.868 0.005 0.000 0.866 91 T HN 0.256 nan 8.240 nan 0.000 0.444 92 Q N 1.568 121.375 119.800 0.012 0.000 2.181 92 Q HA 0.004 4.345 4.340 0.003 0.000 0.205 92 Q C 2.491 178.513 176.000 0.038 0.000 0.980 92 Q CA 1.407 57.224 55.803 0.024 0.000 0.862 92 Q CB -0.624 28.130 28.738 0.027 0.000 0.905 92 Q HN 0.912 nan 8.270 nan 0.000 0.429 93 I N -4.010 116.573 120.570 0.022 0.000 3.684 93 I HA 0.305 4.477 4.170 0.003 0.000 0.304 93 I C 0.898 177.013 176.117 -0.003 0.000 1.278 93 I CA 0.711 62.025 61.300 0.023 0.000 1.272 93 I CB -0.189 37.764 38.000 -0.078 0.000 1.029 93 I HN 0.143 nan 8.210 nan 0.000 0.458 94 G N 1.363 110.163 108.800 0.000 0.000 2.149 94 G HA2 -0.289 3.673 3.960 0.003 0.000 0.235 94 G HA3 -0.289 3.673 3.960 0.003 0.000 0.235 94 G C 0.184 175.068 174.900 -0.027 0.000 1.018 94 G CA 0.024 45.123 45.100 -0.002 0.000 0.728 94 G HN 0.587 nan 8.290 nan 0.000 0.508 95 C N 2.068 121.343 119.300 -0.041 0.000 2.514 95 C HA 0.830 5.292 4.460 0.003 0.000 0.392 95 C C 1.167 176.142 174.990 -0.024 0.000 1.294 95 C CA 0.859 59.850 59.018 -0.045 0.000 1.957 95 C CB -0.339 27.368 27.740 -0.055 0.000 2.541 95 C HN 1.089 nan 8.230 nan 0.000 0.569 96 T N 4.413 118.955 114.554 -0.020 0.000 2.865 96 T HA 0.613 4.965 4.350 0.003 0.000 0.294 96 T C -0.896 173.804 174.700 -0.000 0.000 1.119 96 T CA -0.833 61.261 62.100 -0.010 0.000 1.007 96 T CB 0.989 69.848 68.868 -0.014 0.000 1.225 96 T HN 0.600 nan 8.240 nan 0.000 0.515 97 L N 1.780 123.014 121.223 0.018 0.000 2.295 97 L HA 0.568 4.910 4.340 0.003 0.000 0.285 97 L C -0.133 176.773 176.870 0.060 0.000 1.035 97 L CA -0.860 54.014 54.840 0.057 0.000 0.806 97 L CB 1.146 43.264 42.059 0.099 0.000 1.214 97 L HN 0.674 nan 8.230 nan 0.000 0.426 98 N N 3.972 122.724 118.700 0.086 0.000 2.260 98 N HA 0.688 5.430 4.740 0.003 0.000 0.293 98 N C -1.202 174.404 175.510 0.160 0.000 1.058 98 N CA -0.292 52.776 53.050 0.029 0.000 0.824 98 N CB 2.999 41.481 38.487 -0.009 0.000 1.551 98 N HN 0.447 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574