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 3ckt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.988 120.800 119.800 0.020 0.000 2.278 2 Q HA 0.656 4.730 4.340 -0.443 0.000 0.257 2 Q C -1.030 174.985 176.000 0.025 0.000 0.928 2 Q CA -0.615 55.200 55.803 0.020 0.000 0.932 2 Q CB 0.824 29.580 28.738 0.030 0.000 1.221 2 Q HN 0.398 nan 8.270 nan 0.000 0.434 3 I N 3.728 124.308 120.570 0.016 0.000 2.418 3 I HA 0.277 4.181 4.170 -0.443 0.000 0.287 3 I C 0.307 176.433 176.117 0.016 0.000 1.008 3 I CA -0.772 60.540 61.300 0.020 0.000 1.104 3 I CB 2.012 40.014 38.000 0.004 0.000 1.264 3 I HN 0.697 nan 8.210 nan 0.000 0.438 4 T N 3.231 117.812 114.554 0.045 0.000 2.824 4 T HA 0.529 4.613 4.350 -0.443 0.000 0.277 4 T C 0.444 175.113 174.700 -0.052 0.000 0.975 4 T CA -0.605 61.507 62.100 0.019 0.000 0.966 4 T CB 1.394 70.376 68.868 0.189 0.000 1.054 4 T HN 0.493 nan 8.240 nan 0.000 0.533 5 L N -0.689 120.389 121.223 -0.242 0.000 3.014 5 L HA 0.328 4.402 4.340 -0.443 0.000 0.263 5 L C 1.170 177.874 176.870 -0.275 0.000 1.207 5 L CA -0.539 54.152 54.840 -0.249 0.000 1.017 5 L CB -0.141 41.746 42.059 -0.288 0.000 1.360 5 L HN 0.754 nan 8.230 nan 0.000 0.560 6 W N 1.220 122.512 121.300 -0.012 0.000 2.374 6 W HA -0.104 4.291 4.660 -0.442 0.000 0.288 6 W C 1.663 178.175 176.519 -0.012 0.000 1.218 6 W CA 0.903 58.240 57.345 -0.012 0.000 1.245 6 W CB -0.139 29.316 29.460 -0.009 0.000 1.126 6 W HN 0.265 nan 8.180 nan 0.000 0.545 7 Q N 0.735 120.638 119.800 0.171 0.000 2.378 7 Q HA 0.527 4.601 4.340 -0.443 0.000 0.276 7 Q C -0.323 175.699 176.000 0.036 0.000 1.083 7 Q CA -1.101 54.758 55.803 0.092 0.000 0.856 7 Q CB 0.426 29.216 28.738 0.086 0.000 1.383 7 Q HN 0.169 nan 8.270 nan 0.000 0.458 8 R N 1.993 122.505 120.500 0.021 0.000 2.538 8 R HA 0.158 4.232 4.340 -0.443 0.000 0.282 8 R C -1.901 174.400 176.300 0.002 0.000 1.009 8 R CA -0.939 55.162 56.100 0.001 0.000 1.063 8 R CB 0.393 30.693 30.300 -0.001 0.000 0.945 8 R HN 0.531 nan 8.270 nan 0.000 0.414 9 P HA 0.041 nan 4.420 nan 0.000 0.237 9 P C -0.808 176.488 177.300 -0.006 0.000 1.788 9 P CA 0.204 63.300 63.100 -0.007 0.000 1.061 9 P CB 0.071 31.759 31.700 -0.020 0.000 1.967 10 L N 2.901 124.124 121.223 0.001 0.000 2.292 10 L HA 0.473 4.547 4.340 -0.443 0.000 0.284 10 L C 0.883 177.755 176.870 0.004 0.000 1.065 10 L CA -0.778 54.062 54.840 0.000 0.000 0.806 10 L CB 1.468 43.529 42.059 0.002 0.000 1.175 10 L HN 0.104 nan 8.230 nan 0.000 0.431 11 V N -0.685 119.231 119.914 0.002 0.000 3.102 11 V HA 0.602 4.456 4.120 -0.443 0.000 0.312 11 V C -0.061 176.037 176.094 0.006 0.000 1.135 11 V CA -0.640 61.664 62.300 0.006 0.000 1.022 11 V CB 1.933 33.760 31.823 0.006 0.000 1.056 11 V HN 0.617 nan 8.190 nan 0.000 0.436 12 T N 4.351 118.911 114.554 0.010 0.000 2.832 12 T HA 0.634 4.718 4.350 -0.443 0.000 0.296 12 T C 0.034 174.741 174.700 0.011 0.000 0.968 12 T CA 0.168 62.273 62.100 0.009 0.000 1.107 12 T CB 0.349 69.223 68.868 0.010 0.000 0.916 12 T HN 0.926 nan 8.240 nan 0.000 0.517 13 I N -0.094 120.479 120.570 0.005 0.000 2.797 13 I HA 0.746 4.650 4.170 -0.443 0.000 0.307 13 I C -0.587 175.530 176.117 -0.000 0.000 1.033 13 I CA -1.218 60.085 61.300 0.005 0.000 1.071 13 I CB 2.134 40.133 38.000 -0.000 0.000 1.255 13 I HN 0.356 nan 8.210 nan 0.000 0.445 14 K N 5.407 125.808 120.400 0.000 0.000 2.450 14 K HA 0.655 4.708 4.320 -0.443 0.000 0.257 14 K C -1.878 174.714 176.600 -0.012 0.000 0.953 14 K CA -0.652 55.632 56.287 -0.006 0.000 0.844 14 K CB 2.046 34.544 32.500 -0.003 0.000 1.103 14 K HN 0.832 nan 8.250 nan 0.000 0.429 15 I N 2.704 123.260 120.570 -0.023 0.000 2.571 15 I HA 0.348 4.252 4.170 -0.443 0.000 0.289 15 I C 0.421 176.510 176.117 -0.046 0.000 1.115 15 I CA 0.140 61.419 61.300 -0.035 0.000 1.045 15 I CB 1.748 39.721 38.000 -0.046 0.000 1.238 15 I HN 0.888 nan 8.210 nan 0.000 0.424 16 G N 4.462 113.233 108.800 -0.047 0.000 2.203 16 G HA2 -0.162 3.531 3.960 -0.443 0.000 0.263 16 G HA3 -0.162 3.531 3.960 -0.443 0.000 0.263 16 G C 1.054 175.933 174.900 -0.034 0.000 1.012 16 G CA 0.460 45.531 45.100 -0.050 0.000 0.749 16 G HN 2.076 nan 8.290 nan 0.000 0.512 17 G N -2.350 106.435 108.800 -0.025 0.000 2.176 17 G HA2 -0.204 3.490 3.960 -0.443 0.000 0.253 17 G HA3 -0.204 3.490 3.960 -0.443 0.000 0.253 17 G C 0.166 175.055 174.900 -0.018 0.000 0.979 17 G CA 1.010 46.099 45.100 -0.018 0.000 0.641 17 G HN 1.158 nan 8.290 nan 0.000 0.530 18 Q N -0.172 119.614 119.800 -0.023 0.000 2.309 18 Q HA 0.660 4.734 4.340 -0.443 0.000 0.264 18 Q C 0.259 176.248 176.000 -0.018 0.000 1.008 18 Q CA -0.539 55.251 55.803 -0.022 0.000 0.853 18 Q CB 1.977 30.698 28.738 -0.030 0.000 1.314 18 Q HN 0.416 nan 8.270 nan 0.000 0.448 19 L N 2.101 123.316 121.223 -0.014 0.000 2.292 19 L HA 0.490 4.564 4.340 -0.443 0.000 0.284 19 L C 0.240 177.102 176.870 -0.012 0.000 1.065 19 L CA -0.217 54.616 54.840 -0.010 0.000 0.806 19 L CB 0.705 42.760 42.059 -0.006 0.000 1.175 19 L HN 0.342 nan 8.230 nan 0.000 0.431 20 K N 1.883 122.277 120.400 -0.012 0.000 2.480 20 K HA 0.438 4.492 4.320 -0.443 0.000 0.258 20 K C -1.229 175.366 176.600 -0.008 0.000 0.990 20 K CA -0.900 55.380 56.287 -0.012 0.000 0.857 20 K CB 2.719 35.209 32.500 -0.018 0.000 1.384 20 K HN 0.455 nan 8.250 nan 0.000 0.446 21 E N 0.891 121.086 120.200 -0.008 0.000 2.175 21 E HA 0.574 4.658 4.350 -0.443 0.000 0.278 21 E C -1.614 174.982 176.600 -0.007 0.000 0.969 21 E CA -0.620 55.777 56.400 -0.005 0.000 0.796 21 E CB 1.399 31.097 29.700 -0.004 0.000 1.104 21 E HN 0.623 nan 8.360 nan 0.000 0.395 22 A N 3.931 126.747 122.820 -0.006 0.000 2.515 22 A HA 0.531 4.585 4.320 -0.443 0.000 0.296 22 A C -1.708 175.871 177.584 -0.009 0.000 1.094 22 A CA -0.815 51.217 52.037 -0.009 0.000 0.718 22 A CB 1.349 20.343 19.000 -0.009 0.000 1.307 22 A HN 0.602 nan 8.150 nan 0.000 0.408 23 L N 1.495 122.712 121.223 -0.011 0.000 2.276 23 L HA 0.558 4.632 4.340 -0.443 0.000 0.286 23 L C -0.782 176.079 176.870 -0.016 0.000 1.061 23 L CA -0.192 54.639 54.840 -0.013 0.000 0.807 23 L CB 0.626 42.676 42.059 -0.015 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.147 126.359 121.223 -0.018 0.000 2.325 24 L HA 0.288 4.362 4.340 -0.443 0.000 0.284 24 L C -0.443 176.412 176.870 -0.025 0.000 1.089 24 L CA -0.038 54.789 54.840 -0.022 0.000 0.836 24 L CB 0.296 42.340 42.059 -0.026 0.000 1.184 24 L HN 0.602 nan 8.230 nan 0.000 0.444 25 D N 2.038 122.425 120.400 -0.023 0.000 2.446 25 D HA 0.106 4.480 4.640 -0.443 0.000 0.251 25 D C 1.157 177.444 176.300 -0.023 0.000 1.137 25 D CA -0.392 53.593 54.000 -0.025 0.000 0.890 25 D CB 1.446 42.232 40.800 -0.024 0.000 1.071 25 D HN 0.565 nan 8.370 nan 0.000 0.528 26 T N -0.294 114.245 114.554 -0.024 0.000 3.072 26 T HA 0.036 4.120 4.350 -0.443 0.000 0.266 26 T C 1.736 176.424 174.700 -0.019 0.000 1.127 26 T CA 0.603 62.691 62.100 -0.019 0.000 1.107 26 T CB 0.093 68.951 68.868 -0.017 0.000 0.910 26 T HN 0.293 nan 8.240 nan 0.000 0.513 27 G N 0.793 109.578 108.800 -0.024 0.000 2.813 27 G HA2 0.442 4.136 3.960 -0.443 0.000 0.209 27 G HA3 0.442 4.136 3.960 -0.443 0.000 0.209 27 G C 0.520 175.405 174.900 -0.024 0.000 1.150 27 G CA 0.052 45.137 45.100 -0.025 0.000 0.785 27 G HN 0.809 nan 8.290 nan 0.000 0.535 28 A N 0.527 123.333 122.820 -0.022 0.000 2.260 28 A HA 0.517 4.571 4.320 -0.443 0.000 0.308 28 A C 0.708 178.285 177.584 -0.013 0.000 1.254 28 A CA -0.464 51.560 52.037 -0.021 0.000 0.874 28 A CB 0.756 19.744 19.000 -0.020 0.000 1.153 28 A HN 0.049 nan 8.150 nan 0.000 0.527 29 D N 0.986 121.380 120.400 -0.010 0.000 2.144 29 D HA -0.054 4.320 4.640 -0.443 0.000 0.200 29 D C 0.055 176.357 176.300 0.004 0.000 0.978 29 D CA 1.506 55.505 54.000 -0.001 0.000 0.833 29 D CB 0.238 41.040 40.800 0.004 0.000 0.961 29 D HN 0.620 nan 8.370 nan 0.000 0.470 30 D N -0.464 119.938 120.400 0.004 0.000 2.392 30 D HA 0.266 4.640 4.640 -0.443 0.000 0.246 30 D C -0.283 176.022 176.300 0.008 0.000 1.013 30 D CA -0.270 53.737 54.000 0.012 0.000 0.993 30 D CB 1.535 42.346 40.800 0.019 0.000 1.219 30 D HN -0.257 nan 8.370 nan 0.000 0.538 31 T N 0.544 115.107 114.554 0.016 0.000 2.767 31 T HA 0.466 4.550 4.350 -0.443 0.000 0.284 31 T C -0.281 174.429 174.700 0.017 0.000 0.973 31 T CA -0.495 61.612 62.100 0.013 0.000 0.996 31 T CB 0.887 69.765 68.868 0.016 0.000 0.927 31 T HN 0.045 nan 8.240 nan 0.000 0.456 32 V N 5.507 125.426 119.914 0.007 0.000 2.569 32 V HA 0.494 4.348 4.120 -0.443 0.000 0.301 32 V C -0.441 175.652 176.094 -0.002 0.000 1.044 32 V CA -0.865 61.439 62.300 0.008 0.000 0.874 32 V CB 1.498 33.322 31.823 0.001 0.000 1.002 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 L N 2.632 123.853 121.223 -0.004 0.000 2.322 33 L HA 0.622 4.696 4.340 -0.443 0.000 0.269 33 L C 0.505 177.363 176.870 -0.020 0.000 1.012 33 L CA -0.857 53.973 54.840 -0.017 0.000 0.815 33 L CB 2.040 44.082 42.059 -0.028 0.000 1.295 33 L HN 0.591 nan 8.230 nan 0.000 0.438 34 E N 0.502 120.687 120.200 -0.025 0.000 2.442 34 E HA -0.040 4.044 4.350 -0.443 0.000 0.260 34 E C -0.361 176.217 176.600 -0.037 0.000 1.148 34 E CA -0.183 56.200 56.400 -0.027 0.000 0.976 34 E CB 0.437 30.121 29.700 -0.026 0.000 0.967 34 E HN 0.406 nan 8.360 nan 0.000 0.454 35 E N 2.267 122.444 120.200 -0.039 0.000 2.608 35 E HA -0.057 4.027 4.350 -0.443 0.000 0.259 35 E C -0.652 175.913 176.600 -0.059 0.000 0.951 35 E CA 0.884 57.254 56.400 -0.050 0.000 0.945 35 E CB 0.098 29.770 29.700 -0.046 0.000 0.916 35 E HN 0.457 nan 8.360 nan 0.000 0.477 36 M N 1.311 120.863 119.600 -0.079 0.000 2.790 36 M HA 0.423 4.637 4.480 -0.443 0.000 0.272 36 M C -1.338 174.890 176.300 -0.121 0.000 1.168 36 M CA -0.811 54.433 55.300 -0.093 0.000 0.829 36 M CB 1.591 34.131 32.600 -0.101 0.000 1.675 36 M HN 0.182 nan 8.290 nan 0.000 0.505 37 S N 1.812 117.448 115.700 -0.107 0.000 2.525 37 S HA 0.782 4.986 4.470 -0.443 0.000 0.278 37 S C -0.684 173.798 174.600 -0.197 0.000 1.234 37 S CA -0.686 57.450 58.200 -0.107 0.000 1.058 37 S CB 0.759 63.934 63.200 -0.041 0.000 0.983 37 S HN 0.508 nan 8.310 nan 0.000 0.495 38 L N 3.388 124.420 121.223 -0.319 0.000 2.370 38 L HA 0.529 4.603 4.340 -0.443 0.000 0.266 38 L C -2.338 174.484 176.870 -0.081 0.000 1.002 38 L CA -2.311 52.295 54.840 -0.391 0.000 0.818 38 L CB 1.771 43.258 42.059 -0.953 0.000 1.325 38 L HN 0.401 nan 8.230 nan 0.000 0.418 39 P HA 0.372 nan 4.420 nan 0.000 0.272 39 P C 0.046 177.463 177.300 0.195 0.000 1.240 39 P CA 0.218 63.374 63.100 0.093 0.000 0.791 39 P CB 0.633 32.362 31.700 0.049 0.000 0.978 40 G N -1.457 107.458 108.800 0.193 0.000 2.725 40 G HA2 0.144 3.838 3.960 -0.443 0.000 0.220 40 G HA3 0.144 3.838 3.960 -0.443 0.000 0.220 40 G C -0.120 174.935 174.900 0.259 0.000 1.357 40 G CA -0.413 44.802 45.100 0.192 0.000 0.866 40 G HN 0.687 nan 8.290 nan 0.000 0.548 41 R N -0.308 120.285 120.500 0.154 0.000 2.594 41 R HA 0.614 4.688 4.340 -0.443 0.000 0.272 41 R C 0.636 176.964 176.300 0.046 0.000 1.074 41 R CA 1.062 57.188 56.100 0.044 0.000 1.105 41 R CB 0.153 30.438 30.300 -0.025 0.000 1.008 41 R HN 1.947 nan 8.270 nan 0.000 0.472 42 W N -2.201 118.966 121.300 -0.222 0.000 3.047 42 W HA 0.792 5.178 4.660 -0.457 0.000 0.341 42 W C -0.702 175.671 176.519 -0.243 0.000 1.225 42 W CA -0.517 56.569 57.345 -0.432 0.000 1.150 42 W CB 0.682 29.549 29.460 -0.989 0.000 1.470 42 W HN 0.934 nan 8.180 nan 0.000 0.578 43 K N 1.033 121.453 120.400 0.034 0.000 2.508 43 K HA 0.723 4.777 4.320 -0.443 0.000 0.260 43 K C -3.215 173.546 176.600 0.269 0.000 0.949 43 K CA -1.518 54.740 56.287 -0.048 0.000 0.834 43 K CB 1.130 33.577 32.500 -0.087 0.000 1.365 43 K HN 0.324 nan 8.250 nan 0.000 0.437 44 P HA 0.399 nan 4.420 nan 0.000 0.275 44 P C -1.006 176.368 177.300 0.124 0.000 1.228 44 P CA -0.230 63.011 63.100 0.236 0.000 0.786 44 P CB 0.840 32.650 31.700 0.183 0.000 0.927 45 K N 2.148 122.617 120.400 0.115 0.000 2.527 45 K HA 0.551 4.605 4.320 -0.443 0.000 0.260 45 K C -1.175 175.490 176.600 0.108 0.000 0.937 45 K CA -0.740 55.604 56.287 0.095 0.000 0.826 45 K CB 1.265 33.820 32.500 0.090 0.000 1.359 45 K HN 0.286 nan 8.250 nan 0.000 0.434 46 M N 5.313 124.992 119.600 0.131 0.000 2.336 46 M HA 0.464 4.678 4.480 -0.443 0.000 0.342 46 M C -0.172 176.319 176.300 0.319 0.000 1.128 46 M CA -0.763 54.670 55.300 0.221 0.000 1.016 46 M CB 0.569 33.293 32.600 0.207 0.000 1.665 46 M HN 0.607 nan 8.290 nan 0.000 0.445 47 I N -0.732 119.989 120.570 0.252 0.000 2.828 47 I HA 1.061 4.965 4.170 -0.443 0.000 0.302 47 I C -0.289 175.638 176.117 -0.316 0.000 1.101 47 I CA -0.799 60.535 61.300 0.057 0.000 1.031 47 I CB 2.609 40.608 38.000 -0.001 0.000 1.231 47 I HN 0.656 nan 8.210 nan 0.000 0.427 48 G N 1.673 110.012 108.800 -0.768 0.000 2.619 48 G HA2 0.726 4.420 3.960 -0.443 0.000 0.296 48 G HA3 0.726 4.420 3.960 -0.443 0.000 0.296 48 G C -0.884 173.698 174.900 -0.530 0.000 1.334 48 G CA -0.584 43.886 45.100 -1.051 0.000 0.934 48 G HN 1.024 nan 8.290 nan 0.000 0.476 49 G N -1.047 107.539 108.800 -0.356 0.000 2.971 49 G HA2 0.465 4.159 3.960 -0.443 0.000 0.235 49 G HA3 0.465 4.159 3.960 -0.443 0.000 0.235 49 G C 1.049 175.857 174.900 -0.152 0.000 1.351 49 G CA -0.767 44.216 45.100 -0.196 0.000 1.039 49 G HN 0.529 nan 8.290 nan 0.000 0.563 50 I N 0.284 120.801 120.570 -0.088 0.000 2.394 50 I HA -0.028 3.876 4.170 -0.443 0.000 0.251 50 I C 2.191 178.287 176.117 -0.035 0.000 1.136 50 I CA 1.510 62.778 61.300 -0.054 0.000 1.425 50 I CB -0.177 37.801 38.000 -0.037 0.000 1.079 50 I HN 0.486 nan 8.210 nan 0.000 0.425 51 G N 0.500 109.281 108.800 -0.032 0.000 3.690 51 G HA2 0.531 4.225 3.960 -0.443 0.000 0.283 51 G HA3 0.531 4.225 3.960 -0.443 0.000 0.283 51 G C 0.358 175.269 174.900 0.019 0.000 1.057 51 G CA 0.403 45.502 45.100 -0.002 0.000 0.821 51 G HN 0.542 nan 8.290 nan 0.000 0.526 52 G N -0.744 108.064 108.800 0.013 0.000 2.361 52 G HA2 0.304 3.998 3.960 -0.443 0.000 0.305 52 G HA3 0.304 3.998 3.960 -0.443 0.000 0.305 52 G C -1.488 173.430 174.900 0.029 0.000 1.367 52 G CA -1.128 44.032 45.100 0.100 0.000 0.951 52 G HN 0.065 nan 8.290 nan 0.000 0.615 53 F N 0.265 120.218 119.950 0.005 0.000 2.399 53 F HA 0.787 5.321 4.527 0.011 0.000 0.328 53 F C 1.138 176.942 175.800 0.007 0.000 1.084 53 F CA -0.493 57.511 58.000 0.006 0.000 1.053 53 F CB 1.729 40.734 39.000 0.008 0.000 1.209 53 F HN 0.588 nan 8.300 nan 0.000 0.502 54 I N -1.142 119.514 120.570 0.143 0.000 2.846 54 I HA 0.836 4.740 4.170 -0.443 0.000 0.307 54 I C -0.597 175.585 176.117 0.109 0.000 1.053 54 I CA -1.191 60.166 61.300 0.094 0.000 1.050 54 I CB 1.500 39.520 38.000 0.034 0.000 1.239 54 I HN 0.495 nan 8.210 nan 0.000 0.439 55 K N 4.067 124.513 120.400 0.078 0.000 2.201 55 K HA 0.751 4.805 4.320 -0.443 0.000 0.278 55 K C -0.528 176.100 176.600 0.047 0.000 1.027 55 K CA -0.077 56.253 56.287 0.072 0.000 0.909 55 K CB 0.960 33.497 32.500 0.062 0.000 1.062 55 K HN 0.994 nan 8.250 nan 0.000 0.465 56 V N -1.530 118.416 119.914 0.053 0.000 3.141 56 V HA 0.724 4.578 4.120 -0.443 0.000 0.312 56 V C -0.487 175.623 176.094 0.027 0.000 1.157 56 V CA -1.471 60.846 62.300 0.028 0.000 1.041 56 V CB 2.026 33.873 31.823 0.040 0.000 1.071 56 V HN 0.829 nan 8.190 nan 0.000 0.441 57 R N 1.386 121.867 120.500 -0.031 0.000 2.346 57 R HA 0.490 4.564 4.340 -0.443 0.000 0.311 57 R C -0.723 175.584 176.300 0.012 0.000 0.983 57 R CA -0.453 55.598 56.100 -0.081 0.000 0.880 57 R CB 1.841 31.833 30.300 -0.513 0.000 1.100 57 R HN 0.897 nan 8.270 nan 0.000 0.453 58 Q N 3.261 123.091 119.800 0.050 0.000 2.314 58 Q HA 0.224 4.297 4.340 -0.443 0.000 0.259 58 Q C -1.510 174.477 176.000 -0.021 0.000 0.951 58 Q CA -0.492 55.352 55.803 0.067 0.000 0.909 58 Q CB 0.793 29.578 28.738 0.079 0.000 1.236 58 Q HN 0.506 nan 8.270 nan 0.000 0.444 59 Y N 2.576 122.950 120.300 0.123 0.000 2.328 59 Y HA 0.328 4.613 4.550 -0.442 0.000 0.336 59 Y C -0.279 175.668 175.900 0.078 0.000 0.960 59 Y CA -0.873 57.299 58.100 0.120 0.000 1.134 59 Y CB 1.446 39.960 38.460 0.090 0.000 1.166 59 Y HN 0.577 nan 8.280 nan 0.000 0.464 60 D N 2.035 122.554 120.400 0.198 0.000 2.277 60 D HA 0.158 4.532 4.640 -0.443 0.000 0.250 60 D C -0.238 176.130 176.300 0.115 0.000 1.032 60 D CA -0.490 53.586 54.000 0.127 0.000 0.947 60 D CB 1.322 42.171 40.800 0.082 0.000 1.159 60 D HN 0.582 nan 8.370 nan 0.000 0.460 61 Q N -0.015 119.834 119.800 0.081 0.000 2.452 61 Q HA -0.170 3.904 4.340 -0.443 0.000 0.318 61 Q C -0.887 175.151 176.000 0.063 0.000 1.386 61 Q CA 0.285 56.126 55.803 0.063 0.000 0.872 61 Q CB -0.582 28.188 28.738 0.054 0.000 1.151 61 Q HN 0.332 nan 8.270 nan 0.000 0.417 62 I N 0.813 121.420 120.570 0.062 0.000 2.359 62 I HA 0.359 4.263 4.170 -0.443 0.000 0.294 62 I C 1.009 177.140 176.117 0.024 0.000 0.987 62 I CA -0.007 61.318 61.300 0.041 0.000 1.225 62 I CB 0.803 38.822 38.000 0.032 0.000 1.366 62 I HN 0.232 nan 8.210 nan 0.000 0.466 63 L N 7.751 128.982 121.223 0.015 0.000 2.410 63 L HA 0.572 4.646 4.340 -0.443 0.000 0.273 63 L C -0.254 176.618 176.870 0.003 0.000 1.152 63 L CA 0.149 54.995 54.840 0.011 0.000 0.855 63 L CB 0.488 42.552 42.059 0.008 0.000 1.129 63 L HN 0.709 nan 8.230 nan 0.000 0.463 64 I N 1.633 122.208 120.570 0.009 0.000 2.644 64 I HA 0.721 4.625 4.170 -0.443 0.000 0.291 64 I C 0.055 176.183 176.117 0.017 0.000 1.180 64 I CA -0.273 61.031 61.300 0.006 0.000 1.040 64 I CB 1.863 39.865 38.000 0.004 0.000 1.255 64 I HN 0.886 nan 8.210 nan 0.000 0.422 65 E N 7.471 127.681 120.200 0.016 0.000 2.166 65 E HA 0.686 4.770 4.350 -0.443 0.000 0.275 65 E C -1.385 175.238 176.600 0.037 0.000 0.941 65 E CA -0.459 55.959 56.400 0.031 0.000 0.784 65 E CB 2.037 31.749 29.700 0.021 0.000 1.115 65 E HN 0.583 nan 8.360 nan 0.000 0.399 66 I N 1.501 122.109 120.570 0.063 0.000 2.411 66 I HA 0.286 4.190 4.170 -0.443 0.000 0.284 66 I C 0.378 176.550 176.117 0.091 0.000 1.012 66 I CA -0.648 60.683 61.300 0.053 0.000 1.119 66 I CB 1.648 39.666 38.000 0.031 0.000 1.261 66 I HN 0.868 nan 8.210 nan 0.000 0.448 67 C N 5.732 125.076 119.300 0.073 0.000 4.268 67 C HA -0.189 4.005 4.460 -0.443 0.000 0.299 67 C C 1.635 176.741 174.990 0.194 0.000 1.429 67 C CA 0.848 59.926 59.018 0.101 0.000 2.018 67 C CB -2.239 25.541 27.740 0.066 0.000 1.277 67 C HN 1.359 nan 8.230 nan 0.000 0.767 68 G N -0.783 108.091 108.800 0.123 0.000 2.176 68 G HA2 -0.221 3.473 3.960 -0.443 0.000 0.253 68 G HA3 -0.221 3.473 3.960 -0.443 0.000 0.253 68 G C -0.072 174.821 174.900 -0.011 0.000 0.979 68 G CA 0.607 45.740 45.100 0.056 0.000 0.641 68 G HN 0.978 nan 8.290 nan 0.000 0.530 69 H N 0.996 120.067 119.070 0.002 0.000 2.458 69 H HA 0.616 4.906 4.556 -0.443 0.000 0.330 69 H C 0.536 175.866 175.328 0.002 0.000 1.111 69 H CA 0.153 56.203 56.048 0.003 0.000 1.245 69 H CB 1.463 31.227 29.762 0.003 0.000 1.456 69 H HN 0.545 nan 8.280 nan 0.000 0.488 70 K N 1.439 121.886 120.400 0.078 0.000 2.172 70 K HA 0.711 4.765 4.320 -0.443 0.000 0.276 70 K C -0.512 176.121 176.600 0.056 0.000 1.013 70 K CA -0.291 56.026 56.287 0.049 0.000 0.913 70 K CB 1.260 33.771 32.500 0.019 0.000 1.055 70 K HN 0.761 nan 8.250 nan 0.000 0.461 71 A N 1.279 124.124 122.820 0.042 0.000 2.454 71 A HA 0.882 4.936 4.320 -0.443 0.000 0.302 71 A C -1.023 176.578 177.584 0.028 0.000 1.079 71 A CA -0.674 51.385 52.037 0.036 0.000 0.731 71 A CB 1.033 20.054 19.000 0.034 0.000 1.299 71 A HN 0.717 nan 8.150 nan 0.000 0.413 72 I N 1.458 122.045 120.570 0.028 0.000 2.497 72 I HA 0.630 4.534 4.170 -0.443 0.000 0.284 72 I C 0.425 176.561 176.117 0.032 0.000 1.060 72 I CA -0.072 61.244 61.300 0.028 0.000 1.071 72 I CB 1.929 39.945 38.000 0.026 0.000 1.216 72 I HN 0.955 nan 8.210 nan 0.000 0.442 73 G N 3.189 112.012 108.800 0.037 0.000 2.494 73 G HA2 0.346 4.040 3.960 -0.443 0.000 0.308 73 G HA3 0.346 4.040 3.960 -0.443 0.000 0.308 73 G C -1.240 173.695 174.900 0.057 0.000 1.263 73 G CA -0.448 44.678 45.100 0.043 0.000 0.840 73 G HN 0.247 nan 8.290 nan 0.000 0.479 74 T N 0.514 115.104 114.554 0.060 0.000 2.814 74 T HA 0.498 4.582 4.350 -0.443 0.000 0.297 74 T C -0.221 174.526 174.700 0.079 0.000 0.956 74 T CA 0.087 62.236 62.100 0.081 0.000 1.123 74 T CB 1.159 70.069 68.868 0.070 0.000 0.902 74 T HN 0.498 nan 8.240 nan 0.000 0.528 75 V N 5.495 125.477 119.914 0.113 0.000 2.487 75 V HA 0.428 4.282 4.120 -0.443 0.000 0.298 75 V C -0.124 176.063 176.094 0.155 0.000 1.028 75 V CA -0.898 61.460 62.300 0.098 0.000 0.860 75 V CB 1.574 33.430 31.823 0.054 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.004 126.292 121.223 0.108 0.000 2.325 76 L HA 0.695 4.769 4.340 -0.443 0.000 0.279 76 L C -0.580 176.342 176.870 0.087 0.000 1.054 76 L CA -0.766 54.141 54.840 0.112 0.000 0.804 76 L CB 1.729 43.831 42.059 0.070 0.000 1.200 76 L HN 0.320 nan 8.230 nan 0.000 0.436 77 V N 1.809 121.781 119.914 0.096 0.000 2.487 77 V HA 0.937 4.791 4.120 -0.443 0.000 0.298 77 V C 0.316 176.411 176.094 0.002 0.000 1.028 77 V CA -0.175 62.150 62.300 0.042 0.000 0.860 77 V CB 1.345 33.207 31.823 0.065 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 5.401 114.194 108.800 -0.012 0.000 2.321 78 G HA2 0.390 4.084 3.960 -0.443 0.000 0.296 78 G HA3 0.390 4.084 3.960 -0.443 0.000 0.296 78 G C -3.247 171.644 174.900 -0.015 0.000 1.287 78 G CA -0.556 44.534 45.100 -0.018 0.000 0.846 78 G HN 0.405 nan 8.290 nan 0.000 0.508 79 P HA 0.235 nan 4.420 nan 0.000 0.244 79 P C -0.016 177.277 177.300 -0.012 0.000 1.769 79 P CA 0.360 63.453 63.100 -0.012 0.000 1.102 79 P CB 0.202 31.898 31.700 -0.007 0.000 1.937 80 T N 2.823 117.368 114.554 -0.014 0.000 2.882 80 T HA 0.340 4.424 4.350 -0.443 0.000 0.287 80 T C -0.953 173.737 174.700 -0.017 0.000 0.992 80 T CA -2.038 60.051 62.100 -0.017 0.000 1.076 80 T CB 0.688 69.546 68.868 -0.016 0.000 0.961 80 T HN 0.095 nan 8.240 nan 0.000 0.490 81 P HA 0.102 nan 4.420 nan 0.000 0.220 81 P C 0.169 177.460 177.300 -0.016 0.000 1.148 81 P CA 0.524 63.614 63.100 -0.017 0.000 0.803 81 P CB 0.228 31.916 31.700 -0.019 0.000 0.782 82 V N -0.504 119.400 119.914 -0.017 0.000 3.077 82 V HA 0.281 4.135 4.120 -0.443 0.000 0.299 82 V C -1.433 174.652 176.094 -0.016 0.000 1.276 82 V CA -1.106 61.185 62.300 -0.015 0.000 0.993 82 V CB 2.087 33.902 31.823 -0.014 0.000 1.076 82 V HN -0.185 nan 8.190 nan 0.000 0.434 83 N N 4.140 122.831 118.700 -0.015 0.000 2.359 83 N HA 0.272 4.746 4.740 -0.443 0.000 0.261 83 N C -0.677 174.825 175.510 -0.014 0.000 1.267 83 N CA 0.777 53.818 53.050 -0.015 0.000 0.864 83 N CB 0.287 38.765 38.487 -0.015 0.000 1.063 83 N HN 0.590 nan 8.380 nan 0.000 0.474 84 I N 3.290 123.853 120.570 -0.013 0.000 2.466 84 I HA 0.251 4.155 4.170 -0.443 0.000 0.289 84 I C -0.418 175.693 176.117 -0.009 0.000 1.026 84 I CA -0.757 60.535 61.300 -0.013 0.000 1.078 84 I CB 1.756 39.747 38.000 -0.016 0.000 1.249 84 I HN 0.171 nan 8.210 nan 0.000 0.429 85 I N 5.683 126.247 120.570 -0.010 0.000 2.301 85 I HA 0.377 4.281 4.170 -0.443 0.000 0.292 85 I C 0.842 176.953 176.117 -0.009 0.000 1.046 85 I CA 0.043 61.339 61.300 -0.008 0.000 1.282 85 I CB 0.303 38.298 38.000 -0.009 0.000 1.409 85 I HN 0.606 nan 8.210 nan 0.000 0.484 86 G N 5.924 114.721 108.800 -0.005 0.000 2.671 86 G HA2 0.410 4.104 3.960 -0.443 0.000 0.275 86 G HA3 0.410 4.104 3.960 -0.443 0.000 0.275 86 G C 0.819 175.716 174.900 -0.004 0.000 1.368 86 G CA -0.527 44.570 45.100 -0.006 0.000 1.044 86 G HN 0.535 nan 8.290 nan 0.000 0.543 87 R N 0.186 120.685 120.500 -0.003 0.000 2.148 87 R HA -0.100 3.974 4.340 -0.443 0.000 0.227 87 R C 2.370 178.672 176.300 0.003 0.000 1.103 87 R CA 1.195 57.294 56.100 -0.002 0.000 0.983 87 R CB -0.143 30.157 30.300 -0.001 0.000 0.874 87 R HN 0.682 nan 8.270 nan 0.000 0.451 88 N N 1.334 120.039 118.700 0.008 0.000 2.149 88 N HA -0.198 4.276 4.740 -0.443 0.000 0.188 88 N C 1.513 177.031 175.510 0.013 0.000 1.019 88 N CA 1.503 54.561 53.050 0.013 0.000 0.857 88 N CB -0.255 38.244 38.487 0.020 0.000 0.997 88 N HN 0.294 nan 8.380 nan 0.000 0.426 89 L N -0.265 120.964 121.223 0.010 0.000 2.470 89 L HA 0.227 4.301 4.340 -0.443 0.000 0.219 89 L C 2.421 179.291 176.870 0.001 0.000 1.071 89 L CA -0.033 54.813 54.840 0.010 0.000 0.850 89 L CB -0.140 41.926 42.059 0.012 0.000 1.040 89 L HN -0.019 nan 8.230 nan 0.000 0.475 90 L N 0.312 121.531 121.223 -0.007 0.000 2.079 90 L HA -0.200 3.874 4.340 -0.443 0.000 0.210 90 L C 2.851 179.711 176.870 -0.016 0.000 1.081 90 L CA 2.018 56.847 54.840 -0.019 0.000 0.752 90 L CB -1.063 40.984 42.059 -0.020 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.320 111.230 114.554 -0.005 0.000 2.746 91 T HA -0.241 3.843 4.350 -0.443 0.000 0.267 91 T C 1.792 176.495 174.700 0.004 0.000 1.039 91 T CA 1.056 63.155 62.100 -0.001 0.000 1.142 91 T CB -0.351 68.519 68.868 0.003 0.000 0.866 91 T HN 0.363 nan 8.240 nan 0.000 0.444 92 Q N 1.000 120.806 119.800 0.010 0.000 2.135 92 Q HA -0.020 4.054 4.340 -0.443 0.000 0.204 92 Q C 2.446 178.463 176.000 0.029 0.000 0.981 92 Q CA 1.679 57.494 55.803 0.020 0.000 0.856 92 Q CB -0.478 28.275 28.738 0.025 0.000 0.902 92 Q HN 0.857 nan 8.270 nan 0.000 0.425 93 I N -4.073 116.505 120.570 0.014 0.000 3.684 93 I HA 0.298 4.202 4.170 -0.443 0.000 0.304 93 I C 0.836 176.940 176.117 -0.022 0.000 1.278 93 I CA 0.697 62.006 61.300 0.015 0.000 1.272 93 I CB -0.010 37.961 38.000 -0.048 0.000 1.029 93 I HN 0.188 nan 8.210 nan 0.000 0.458 94 G N 1.333 110.124 108.800 -0.015 0.000 2.132 94 G HA2 -0.273 3.421 3.960 -0.443 0.000 0.228 94 G HA3 -0.273 3.421 3.960 -0.443 0.000 0.228 94 G C 0.189 175.067 174.900 -0.037 0.000 1.000 94 G CA -0.002 45.090 45.100 -0.014 0.000 0.693 94 G HN 0.553 nan 8.290 nan 0.000 0.515 95 C N 1.916 121.187 119.300 -0.049 0.000 2.593 95 C HA 0.803 4.997 4.460 -0.443 0.000 0.409 95 C C 1.199 176.173 174.990 -0.027 0.000 1.304 95 C CA 0.958 59.946 59.018 -0.050 0.000 2.007 95 C CB -0.216 27.491 27.740 -0.056 0.000 2.614 95 C HN 1.114 nan 8.230 nan 0.000 0.585 96 T N 4.243 118.784 114.554 -0.021 0.000 2.883 96 T HA 0.620 4.704 4.350 -0.443 0.000 0.296 96 T C -0.924 173.777 174.700 0.002 0.000 1.117 96 T CA -0.809 61.286 62.100 -0.009 0.000 1.006 96 T CB 0.936 69.797 68.868 -0.011 0.000 1.191 96 T HN 0.583 nan 8.240 nan 0.000 0.508 97 L N 1.558 122.793 121.223 0.020 0.000 2.322 97 L HA 0.613 4.687 4.340 -0.443 0.000 0.279 97 L C -0.391 176.520 176.870 0.069 0.000 1.036 97 L CA -0.812 54.062 54.840 0.056 0.000 0.807 97 L CB 1.316 43.428 42.059 0.089 0.000 1.226 97 L HN 0.750 nan 8.230 nan 0.000 0.433 98 N N 2.457 121.220 118.700 0.105 0.000 2.310 98 N HA 0.717 5.191 4.740 -0.443 0.000 0.292 98 N C -1.297 174.332 175.510 0.199 0.000 1.049 98 N CA -0.480 52.605 53.050 0.059 0.000 0.849 98 N CB 2.036 40.536 38.487 0.022 0.000 1.532 98 N HN 0.388 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.261 4.527 -0.444 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574