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 2qbh_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.003 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 1.888 122.460 120.570 0.003 0.000 2.447 6 I HA 0.461 4.631 4.170 0.000 0.000 0.287 6 I C -0.134 175.985 176.117 0.005 0.000 1.023 6 I CA -1.091 60.211 61.300 0.004 0.000 1.083 6 I CB 2.063 40.064 38.000 0.003 0.000 1.245 6 I HN 0.032 nan 8.210 nan 0.000 0.434 7 R N 5.402 125.905 120.500 0.005 0.000 2.441 7 R HA 0.568 4.908 4.340 0.000 0.000 0.284 7 R C -0.994 175.310 176.300 0.007 0.000 1.070 7 R CA -0.487 55.617 56.100 0.007 0.000 1.047 7 R CB 1.061 31.366 30.300 0.008 0.000 1.016 7 R HN 0.433 nan 8.270 nan 0.000 0.477 8 I N 3.296 123.871 120.570 0.008 0.000 2.537 8 I HA 0.204 4.375 4.170 0.000 0.000 0.276 8 I C -0.220 175.904 176.117 0.012 0.000 1.063 8 I CA -0.330 60.975 61.300 0.008 0.000 1.144 8 I CB 1.055 39.059 38.000 0.007 0.000 1.252 8 I HN 0.210 nan 8.210 nan 0.000 0.480 9 R N 6.071 126.578 120.500 0.012 0.000 2.357 9 R HA 0.374 4.714 4.340 0.000 0.000 0.330 9 R C -0.678 175.633 176.300 0.018 0.000 1.102 9 R CA -0.129 55.981 56.100 0.017 0.000 0.974 9 R CB 0.197 30.506 30.300 0.016 0.000 1.002 9 R HN 0.525 nan 8.270 nan 0.000 0.463 10 L N 3.930 125.167 121.223 0.024 0.000 2.295 10 L HA 0.433 4.773 4.340 0.000 0.000 0.285 10 L C 0.292 177.189 176.870 0.044 0.000 1.035 10 L CA -0.361 54.494 54.840 0.026 0.000 0.806 10 L CB 1.226 43.301 42.059 0.026 0.000 1.214 10 L HN 0.291 nan 8.230 nan 0.000 0.426 11 K N 3.330 123.753 120.400 0.039 0.000 2.565 11 K HA 0.776 5.096 4.320 0.000 0.000 0.249 11 K C -1.260 175.370 176.600 0.049 0.000 0.958 11 K CA -0.524 55.803 56.287 0.068 0.000 0.806 11 K CB 2.652 35.190 32.500 0.062 0.000 1.194 11 K HN 0.639 nan 8.250 nan 0.000 0.434 12 A N 2.324 125.224 122.820 0.134 0.000 2.479 12 A HA 0.644 4.964 4.320 0.000 0.000 0.296 12 A C -0.490 177.335 177.584 0.402 0.000 1.121 12 A CA -0.761 51.352 52.037 0.127 0.000 0.743 12 A CB 0.659 19.719 19.000 0.101 0.000 1.323 12 A HN 0.796 nan 8.150 nan 0.000 0.415 13 F N 0.564 120.608 119.950 0.157 0.000 2.732 13 F HA 0.142 4.669 4.527 0.000 0.000 0.303 13 F C 0.197 176.176 175.800 0.299 0.000 1.110 13 F CA 0.213 58.320 58.000 0.178 0.000 1.355 13 F CB 0.339 39.396 39.000 0.094 0.000 1.081 13 F HN 0.682 nan 8.300 nan 0.000 0.565 14 D N -1.369 119.336 120.400 0.508 0.000 2.726 14 D HA -0.050 4.590 4.640 0.000 0.000 0.203 14 D C 0.638 176.862 176.300 -0.127 0.000 1.297 14 D CA -0.417 53.744 54.000 0.267 0.000 0.863 14 D CB 0.297 41.209 40.800 0.185 0.000 1.669 14 D HN 0.126 nan 8.370 nan 0.000 0.561 15 H N 3.151 121.715 119.070 -0.843 0.000 2.400 15 H HA -0.203 4.353 4.556 0.000 0.000 0.295 15 H C 1.228 176.425 175.328 -0.218 0.000 1.118 15 H CA 1.531 57.229 56.048 -0.583 0.000 1.256 15 H CB -0.381 29.082 29.762 -0.499 0.000 1.365 15 H HN 0.433 nan 8.280 nan 0.000 0.502 16 R N 0.424 120.406 120.500 -0.863 0.000 2.103 16 R HA -0.105 4.235 4.340 0.000 0.000 0.234 16 R C 3.014 179.166 176.300 -0.247 0.000 1.132 16 R CA 1.685 57.445 56.100 -0.566 0.000 0.925 16 R CB -0.514 29.531 30.300 -0.425 0.000 0.842 16 R HN 0.296 nan 8.270 nan 0.000 0.430 17 L N 0.580 121.710 121.223 -0.156 0.000 1.989 17 L HA -0.215 4.126 4.340 0.000 0.000 0.211 17 L C 2.531 179.365 176.870 -0.059 0.000 1.071 17 L CA 1.326 56.120 54.840 -0.076 0.000 0.749 17 L CB -0.222 41.820 42.059 -0.029 0.000 0.890 17 L HN 0.273 nan 8.230 nan 0.000 0.431 18 I N -0.440 120.103 120.570 -0.045 0.000 2.286 18 I HA -0.343 3.827 4.170 0.000 0.000 0.248 18 I C 1.962 178.063 176.117 -0.025 0.000 1.115 18 I CA 1.452 62.744 61.300 -0.013 0.000 1.392 18 I CB -0.144 37.878 38.000 0.036 0.000 1.065 18 I HN 0.354 nan 8.210 nan 0.000 0.418 19 D N 0.354 120.720 120.400 -0.056 0.000 2.092 19 D HA -0.235 4.405 4.640 0.000 0.000 0.193 19 D C 2.184 178.461 176.300 -0.038 0.000 0.994 19 D CA 1.386 55.360 54.000 -0.043 0.000 0.828 19 D CB -0.373 40.387 40.800 -0.067 0.000 0.963 19 D HN 0.474 nan 8.370 nan 0.000 0.450 20 Q N 0.171 119.940 119.800 -0.053 0.000 2.096 20 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 20 Q C 2.172 178.155 176.000 -0.028 0.000 0.982 20 Q CA 1.441 57.220 55.803 -0.040 0.000 0.850 20 Q CB -0.130 28.580 28.738 -0.047 0.000 0.901 20 Q HN 0.223 nan 8.270 nan 0.000 0.422 21 A N 0.321 123.126 122.820 -0.027 0.000 1.969 21 A HA -0.145 4.175 4.320 0.000 0.000 0.218 21 A C 2.165 179.742 177.584 -0.011 0.000 1.169 21 A CA 1.690 53.716 52.037 -0.018 0.000 0.635 21 A CB -0.573 18.416 19.000 -0.018 0.000 0.810 21 A HN 0.310 nan 8.150 nan 0.000 0.445 22 T N 0.292 114.841 114.554 -0.009 0.000 2.698 22 T HA 0.055 4.405 4.350 0.000 0.000 0.260 22 T C 2.333 177.031 174.700 -0.004 0.000 1.044 22 T CA 1.485 63.584 62.100 -0.002 0.000 1.149 22 T CB -0.622 68.248 68.868 0.004 0.000 0.864 22 T HN 0.576 nan 8.240 nan 0.000 0.419 23 A N 1.489 124.305 122.820 -0.007 0.000 1.903 23 A HA -0.257 4.063 4.320 0.000 0.000 0.219 23 A C 2.186 179.766 177.584 -0.007 0.000 1.191 23 A CA 2.328 54.361 52.037 -0.007 0.000 0.638 23 A CB -0.865 18.129 19.000 -0.011 0.000 0.823 23 A HN 0.624 nan 8.150 nan 0.000 0.451 24 E N -0.381 119.813 120.200 -0.010 0.000 2.021 24 E HA -0.209 4.141 4.350 0.000 0.000 0.200 24 E C 1.891 178.487 176.600 -0.006 0.000 1.015 24 E CA 1.691 58.086 56.400 -0.009 0.000 0.824 24 E CB -0.304 29.389 29.700 -0.011 0.000 0.762 24 E HN 0.664 nan 8.360 nan 0.000 0.454 25 I N 0.361 120.927 120.570 -0.006 0.000 2.145 25 I HA -0.342 3.828 4.170 0.000 0.000 0.244 25 I C 2.391 178.507 176.117 -0.002 0.000 1.075 25 I CA 1.007 62.305 61.300 -0.004 0.000 1.332 25 I CB -0.489 37.510 38.000 -0.002 0.000 1.033 25 I HN 0.093 nan 8.210 nan 0.000 0.410 26 V N 0.894 120.807 119.914 -0.001 0.000 2.220 26 V HA -0.344 3.776 4.120 0.000 0.000 0.246 26 V C 2.575 178.668 176.094 -0.001 0.000 1.049 26 V CA 2.403 64.704 62.300 0.000 0.000 1.003 26 V CB -0.859 30.964 31.823 0.001 0.000 0.634 26 V HN 0.566 nan 8.190 nan 0.000 0.444 27 E N 0.708 120.907 120.200 -0.002 0.000 2.086 27 E HA -0.357 3.993 4.350 0.000 0.000 0.205 27 E C 2.226 178.825 176.600 -0.002 0.000 1.027 27 E CA 2.995 59.394 56.400 -0.003 0.000 0.830 27 E CB -0.406 29.292 29.700 -0.004 0.000 0.751 27 E HN 0.795 nan 8.360 nan 0.000 0.456 28 T N -0.748 113.805 114.554 -0.003 0.000 2.622 28 T HA -0.112 4.238 4.350 0.000 0.000 0.266 28 T C 2.148 176.847 174.700 -0.002 0.000 1.047 28 T CA 2.047 64.145 62.100 -0.003 0.000 1.159 28 T CB -0.901 67.965 68.868 -0.004 0.000 0.863 28 T HN 0.337 nan 8.240 nan 0.000 0.422 29 A N 2.335 125.154 122.820 -0.001 0.000 1.927 29 A HA -0.218 4.102 4.320 0.000 0.000 0.220 29 A C 2.429 180.012 177.584 -0.000 0.000 1.185 29 A CA 2.254 54.291 52.037 -0.001 0.000 0.639 29 A CB -0.816 18.184 19.000 0.000 0.000 0.820 29 A HN 0.683 nan 8.150 nan 0.000 0.451 30 K N -0.392 120.008 120.400 -0.000 0.000 2.002 30 K HA -0.148 4.172 4.320 0.000 0.000 0.209 30 K C 0.902 177.502 176.600 -0.000 0.000 1.048 30 K CA 1.516 57.803 56.287 0.000 0.000 0.930 30 K CB -0.187 32.313 32.500 0.000 0.000 0.714 30 K HN 0.616 nan 8.250 nan 0.000 0.438 31 R N 0.991 121.491 120.500 -0.001 0.000 4.496 31 R HA 0.090 4.430 4.340 0.000 0.000 0.211 31 R C 0.447 176.746 176.300 -0.001 0.000 1.738 31 R CA 0.342 56.441 56.100 -0.001 0.000 1.528 31 R CB 0.218 30.517 30.300 -0.001 0.000 1.414 31 R HN 0.008 nan 8.270 nan 0.000 0.812 32 T N -2.346 112.208 114.554 -0.001 0.000 3.852 32 T HA 0.220 4.570 4.350 0.000 0.000 0.302 32 T C 0.621 175.321 174.700 -0.001 0.000 0.887 32 T CA 0.423 62.523 62.100 -0.001 0.000 0.826 32 T CB 0.211 69.078 68.868 -0.001 0.000 1.185 32 T HN 0.570 nan 8.240 nan 0.000 0.787 33 G N 1.846 110.646 108.800 -0.000 0.000 2.893 33 G HA2 0.331 4.292 3.960 0.000 0.000 0.160 33 G HA3 0.331 4.292 3.960 0.000 0.000 0.160 33 G C 0.551 175.451 174.900 0.000 0.000 2.432 33 G CA 0.319 45.419 45.100 0.000 0.000 1.388 33 G HN 1.218 nan 8.290 nan 0.000 0.415 34 A N 0.841 123.661 122.820 0.001 0.000 2.609 34 A HA 0.398 4.718 4.320 0.000 0.000 0.235 34 A C 1.432 179.017 177.584 0.001 0.000 1.092 34 A CA 2.034 54.072 52.037 0.001 0.000 0.780 34 A CB -0.014 18.987 19.000 0.001 0.000 1.031 34 A HN 1.483 nan 8.150 nan 0.000 0.515 35 Q N -0.107 119.694 119.800 0.002 0.000 2.378 35 Q HA 0.429 4.769 4.340 0.000 0.000 0.229 35 Q C -0.143 175.859 176.000 0.002 0.000 0.882 35 Q CA 0.392 56.196 55.803 0.002 0.000 0.936 35 Q CB -0.021 28.718 28.738 0.002 0.000 1.092 35 Q HN 1.073 nan 8.270 nan 0.000 0.535 36 V N 1.401 121.317 119.914 0.003 0.000 3.553 36 V HA -0.201 3.919 4.120 0.000 0.000 0.508 36 V C 0.010 176.107 176.094 0.004 0.000 0.682 36 V CA 0.753 63.055 62.300 0.003 0.000 2.060 36 V CB -0.475 31.350 31.823 0.003 0.000 2.485 36 V HN 0.526 nan 8.190 nan 0.000 0.510 37 R N 2.885 123.388 120.500 0.005 0.000 2.752 37 R HA 0.481 4.821 4.340 0.000 0.000 0.279 37 R C 0.806 177.111 176.300 0.007 0.000 1.212 37 R CA 1.110 57.213 56.100 0.006 0.000 1.169 37 R CB -0.078 30.226 30.300 0.006 0.000 1.286 37 R HN 2.275 nan 8.270 nan 0.000 0.564 38 G N 1.313 110.117 108.800 0.007 0.000 2.880 38 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 38 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 38 G C -2.499 172.407 174.900 0.010 0.000 1.505 38 G CA -0.600 44.505 45.100 0.008 0.000 1.057 38 G HN 0.226 nan 8.290 nan 0.000 0.599 39 P HA 0.366 nan 4.420 nan 0.000 0.276 39 P C 0.144 177.455 177.300 0.018 0.000 1.264 39 P CA 0.051 63.160 63.100 0.014 0.000 0.769 39 P CB 0.436 32.144 31.700 0.014 0.000 0.840 40 I N 6.783 127.366 120.570 0.020 0.000 2.359 40 I HA 0.258 4.429 4.170 0.000 0.000 0.294 40 I C -1.042 175.093 176.117 0.031 0.000 0.987 40 I CA -2.651 58.662 61.300 0.023 0.000 1.225 40 I CB 2.037 40.048 38.000 0.020 0.000 1.366 40 I HN 0.173 nan 8.210 nan 0.000 0.466 41 P HA 0.042 nan 4.420 nan 0.000 0.214 41 P C -0.018 177.312 177.300 0.050 0.000 1.167 41 P CA 0.511 63.639 63.100 0.048 0.000 0.882 41 P CB 0.639 32.367 31.700 0.046 0.000 0.777 42 L N -1.489 119.757 121.223 0.038 0.000 0.588 42 L HA -0.092 4.248 4.340 0.000 0.000 0.356 42 L C -2.293 174.598 176.870 0.035 0.000 1.005 42 L CA -0.110 54.749 54.840 0.033 0.000 1.223 42 L CB -2.381 39.698 42.059 0.033 0.000 0.021 42 L HN 0.196 nan 8.230 nan 0.000 0.093 43 P HA 0.047 nan 4.420 nan 0.000 0.263 43 P C -0.477 176.830 177.300 0.012 0.000 1.195 43 P CA 0.084 63.193 63.100 0.015 0.000 0.762 43 P CB 0.350 32.053 31.700 0.005 0.000 0.799 44 T N 5.390 119.948 114.554 0.007 0.000 2.739 44 T HA 0.174 4.524 4.350 0.000 0.000 0.298 44 T C 0.827 175.491 174.700 -0.059 0.000 0.929 44 T CA -0.354 61.730 62.100 -0.026 0.000 1.014 44 T CB 0.012 68.848 68.868 -0.053 0.000 0.914 44 T HN 0.251 nan 8.240 nan 0.000 0.509 45 R N 2.954 123.425 120.500 -0.048 0.000 2.694 45 R HA 0.256 4.596 4.340 0.000 0.000 0.268 45 R C 0.382 176.629 176.300 -0.088 0.000 1.061 45 R CA -0.027 56.040 56.100 -0.055 0.000 1.133 45 R CB 0.438 30.718 30.300 -0.033 0.000 1.020 45 R HN 0.619 nan 8.270 nan 0.000 0.475 46 K N 0.756 121.101 120.400 -0.093 0.000 2.637 46 K HA 0.288 4.608 4.320 0.000 0.000 0.248 46 K C -1.310 175.206 176.600 -0.140 0.000 0.971 46 K CA -0.790 55.428 56.287 -0.115 0.000 0.858 46 K CB 1.754 34.189 32.500 -0.108 0.000 1.170 46 K HN 0.219 nan 8.250 nan 0.000 0.443 47 E N 2.741 122.846 120.200 -0.158 0.000 2.223 47 E HA 0.179 4.529 4.350 0.000 0.000 0.282 47 E C -0.634 175.666 176.600 -0.500 0.000 1.046 47 E CA -0.151 56.061 56.400 -0.312 0.000 0.857 47 E CB 0.788 30.349 29.700 -0.232 0.000 1.055 47 E HN 0.343 nan 8.360 nan 0.000 0.409 48 R N 2.674 122.806 120.500 -0.613 0.000 2.643 48 R HA 0.579 4.919 4.340 0.000 0.000 0.272 48 R C -0.674 175.112 176.300 -0.856 0.000 0.995 48 R CA -0.718 55.082 56.100 -0.499 0.000 1.032 48 R CB 1.113 31.275 30.300 -0.231 0.000 1.126 48 R HN 0.392 nan 8.270 nan 0.000 0.505 49 F N -0.567 119.387 119.950 0.007 0.000 2.573 49 F HA 0.284 4.811 4.527 0.000 0.000 0.316 49 F C -0.109 175.640 175.800 -0.086 0.000 1.148 49 F CA -0.735 57.258 58.000 -0.010 0.000 0.940 49 F CB 2.436 41.465 39.000 0.048 0.000 1.214 49 F HN 0.233 nan 8.300 nan 0.000 0.448 50 T N 3.205 117.792 114.554 0.056 0.000 2.797 50 T HA 0.652 5.002 4.350 0.000 0.000 0.279 50 T C -1.245 173.422 174.700 -0.054 0.000 0.991 50 T CA -0.655 61.417 62.100 -0.047 0.000 0.979 50 T CB 1.669 70.511 68.868 -0.044 0.000 0.943 50 T HN 0.516 nan 8.240 nan 0.000 0.444 51 V N 5.267 125.098 119.914 -0.138 0.000 2.752 51 V HA 0.427 4.547 4.120 0.000 0.000 0.302 51 V C -1.474 174.553 176.094 -0.111 0.000 1.133 51 V CA -1.188 61.048 62.300 -0.107 0.000 0.919 51 V CB 1.435 33.191 31.823 -0.111 0.000 1.026 51 V HN 0.754 nan 8.190 nan 0.000 0.429 52 L N 7.179 128.364 121.223 -0.062 0.000 2.654 52 L HA 0.162 4.502 4.340 0.000 0.000 0.271 52 L C 1.458 178.303 176.870 -0.042 0.000 1.169 52 L CA 1.066 55.877 54.840 -0.049 0.000 0.947 52 L CB -0.360 41.680 42.059 -0.032 0.000 1.232 52 L HN 0.786 nan 8.230 nan 0.000 0.486 53 I N 1.083 121.626 120.570 -0.045 0.000 2.142 53 I HA -0.167 4.003 4.170 0.000 0.000 0.240 53 I C 1.550 177.669 176.117 0.003 0.000 1.078 53 I CA 0.835 62.123 61.300 -0.020 0.000 1.343 53 I CB 0.284 38.276 38.000 -0.015 0.000 1.046 53 I HN 0.689 nan 8.210 nan 0.000 0.405 54 S N 2.297 117.998 115.700 0.001 0.000 2.549 54 S HA 0.213 4.683 4.470 0.000 0.000 0.279 54 S C -2.158 172.456 174.600 0.024 0.000 1.321 54 S CA -1.342 56.866 58.200 0.014 0.000 1.054 54 S CB 0.374 63.579 63.200 0.009 0.000 0.899 54 S HN 0.212 nan 8.310 nan 0.000 0.497 55 P HA 0.231 nan 4.420 nan 0.000 0.282 55 P C -0.628 176.757 177.300 0.141 0.000 1.262 55 P CA 0.215 63.357 63.100 0.070 0.000 0.773 55 P CB 0.181 31.917 31.700 0.059 0.000 0.879 56 H N 1.082 120.151 119.070 -0.001 0.000 4.280 56 H HA -0.175 4.381 4.556 0.000 0.000 0.273 56 H C 0.027 175.354 175.328 -0.003 0.000 0.628 56 H CA 0.766 56.813 56.048 -0.001 0.000 0.758 56 H CB -0.996 28.766 29.762 -0.000 0.000 1.166 56 H HN 0.451 nan 8.280 nan 0.000 0.310 57 V N 4.105 123.711 119.914 -0.513 0.000 3.914 57 V HA -0.363 3.757 4.120 0.000 0.000 0.544 57 V C 0.536 176.544 176.094 -0.143 0.000 0.973 57 V CA 1.517 63.608 62.300 -0.349 0.000 2.144 57 V CB -0.213 31.390 31.823 -0.367 0.000 2.448 57 V HN 1.690 nan 8.190 nan 0.000 0.526 58 N N -0.232 118.407 118.700 -0.102 0.000 2.688 58 N HA -0.175 4.565 4.740 0.000 0.000 0.261 58 N C 0.677 176.156 175.510 -0.052 0.000 1.116 58 N CA 1.319 54.334 53.050 -0.058 0.000 0.689 58 N CB -0.648 37.818 38.487 -0.036 0.000 0.882 58 N HN 0.984 nan 8.380 nan 0.000 0.554 59 K N -1.019 119.350 120.400 -0.053 0.000 2.211 59 K HA -0.043 4.277 4.320 0.000 0.000 0.203 59 K C 0.738 177.316 176.600 -0.037 0.000 1.050 59 K CA 1.302 57.562 56.287 -0.044 0.000 0.945 59 K CB 0.168 32.643 32.500 -0.042 0.000 0.732 59 K HN 0.011 nan 8.250 nan 0.000 0.451 60 D N 0.918 121.299 120.400 -0.033 0.000 2.378 60 D HA 0.084 4.724 4.640 0.000 0.000 0.227 60 D C 1.378 177.661 176.300 -0.028 0.000 1.012 60 D CA 0.687 54.670 54.000 -0.028 0.000 0.905 60 D CB 0.245 41.031 40.800 -0.024 0.000 0.895 60 D HN 0.438 nan 8.370 nan 0.000 0.532 61 A N 0.787 123.588 122.820 -0.031 0.000 1.839 61 A HA -0.007 4.313 4.320 0.000 0.000 0.213 61 A C 0.832 178.392 177.584 -0.041 0.000 1.274 61 A CA 0.718 52.737 52.037 -0.030 0.000 0.608 61 A CB 0.017 19.001 19.000 -0.027 0.000 0.920 61 A HN 0.123 nan 8.150 nan 0.000 0.465 62 R N -1.242 119.227 120.500 -0.052 0.000 3.538 62 R HA -0.139 4.201 4.340 0.000 0.000 0.602 62 R C -1.295 174.941 176.300 -0.107 0.000 0.241 62 R CA 1.215 57.269 56.100 -0.078 0.000 1.856 62 R CB -1.400 28.860 30.300 -0.067 0.000 0.926 62 R HN 0.744 nan 8.270 nan 0.000 0.600 63 D N -0.007 120.286 120.400 -0.179 0.000 2.706 63 D HA 0.178 4.818 4.640 0.000 0.000 0.225 63 D C -1.128 174.966 176.300 -0.343 0.000 1.241 63 D CA -0.446 53.402 54.000 -0.253 0.000 0.784 63 D CB 1.128 41.713 40.800 -0.358 0.000 1.521 63 D HN 0.254 nan 8.370 nan 0.000 0.461 64 Q N 2.272 121.948 119.800 -0.206 0.000 2.314 64 Q HA 0.372 4.712 4.340 0.000 0.000 0.259 64 Q C -0.768 175.299 176.000 0.112 0.000 0.951 64 Q CA -0.350 55.402 55.803 -0.086 0.000 0.909 64 Q CB 1.781 30.515 28.738 -0.007 0.000 1.236 64 Q HN 0.474 nan 8.270 nan 0.000 0.444 65 Y N 1.073 121.438 120.300 0.109 0.000 2.446 65 Y HA 0.378 4.928 4.550 0.000 0.000 0.345 65 Y C 0.320 176.344 175.900 0.207 0.000 0.984 65 Y CA -1.017 57.166 58.100 0.138 0.000 1.058 65 Y CB 2.290 40.832 38.460 0.136 0.000 1.220 65 Y HN 0.584 nan 8.280 nan 0.000 0.455 66 E N 2.670 123.044 120.200 0.290 0.000 2.331 66 E HA 0.596 4.946 4.350 0.000 0.000 0.275 66 E C -1.956 174.695 176.600 0.084 0.000 0.895 66 E CA -0.870 55.629 56.400 0.165 0.000 0.753 66 E CB 2.470 32.199 29.700 0.049 0.000 1.216 66 E HN 0.600 nan 8.360 nan 0.000 0.434 67 I N 2.701 123.294 120.570 0.039 0.000 2.420 67 I HA 0.345 4.515 4.170 0.000 0.000 0.282 67 I C -0.365 175.636 176.117 -0.194 0.000 1.019 67 I CA -0.808 60.414 61.300 -0.130 0.000 1.130 67 I CB 1.365 39.257 38.000 -0.179 0.000 1.262 67 I HN 0.367 nan 8.210 nan 0.000 0.454 68 R N 4.313 124.688 120.500 -0.208 0.000 2.210 68 R HA 0.356 4.696 4.340 0.000 0.000 0.338 68 R C -0.539 175.555 176.300 -0.342 0.000 1.062 68 R CA -0.293 55.645 56.100 -0.270 0.000 0.902 68 R CB 0.604 30.747 30.300 -0.263 0.000 1.050 68 R HN 0.438 nan 8.270 nan 0.000 0.461 69 T N 3.841 118.248 114.554 -0.245 0.000 2.910 69 T HA 0.202 4.552 4.350 0.000 0.000 0.323 69 T C -0.015 174.632 174.700 -0.089 0.000 1.091 69 T CA -0.764 61.318 62.100 -0.030 0.000 0.960 69 T CB 0.100 69.032 68.868 0.108 0.000 1.024 69 T HN 0.404 nan 8.240 nan 0.000 0.509 70 H N 2.938 122.095 119.070 0.145 0.000 2.607 70 H HA 0.594 5.150 4.556 0.000 0.000 0.367 70 H C 0.344 175.728 175.328 0.092 0.000 1.181 70 H CA -0.494 55.617 56.048 0.106 0.000 1.402 70 H CB 1.183 31.017 29.762 0.121 0.000 1.474 70 H HN 0.560 nan 8.280 nan 0.000 0.596 71 L N -0.789 120.546 121.223 0.188 0.000 2.469 71 L HA 0.744 5.084 4.340 0.000 0.000 0.256 71 L C -1.192 175.733 176.870 0.092 0.000 1.006 71 L CA -1.231 53.678 54.840 0.116 0.000 0.832 71 L CB 2.616 44.722 42.059 0.079 0.000 1.421 71 L HN 0.337 nan 8.230 nan 0.000 0.410 72 R N 2.031 122.569 120.500 0.064 0.000 2.651 72 R HA 0.456 4.796 4.340 0.000 0.000 0.278 72 R C -0.296 176.025 176.300 0.034 0.000 1.010 72 R CA -0.728 55.400 56.100 0.047 0.000 0.896 72 R CB 2.350 32.674 30.300 0.040 0.000 1.211 72 R HN 0.749 nan 8.270 nan 0.000 0.456 73 L N 1.754 122.993 121.223 0.028 0.000 2.347 73 L HA 0.055 4.395 4.340 0.000 0.000 0.196 73 L C 1.204 178.084 176.870 0.016 0.000 1.072 73 L CA 1.370 56.223 54.840 0.021 0.000 0.817 73 L CB -0.318 41.753 42.059 0.020 0.000 1.029 73 L HN 0.549 nan 8.230 nan 0.000 0.478 74 V N -0.413 119.510 119.914 0.015 0.000 0.651 74 V HA -0.392 3.728 4.120 0.000 0.000 0.092 74 V C 0.521 176.621 176.094 0.009 0.000 1.306 74 V CA 1.773 64.080 62.300 0.011 0.000 3.223 74 V CB -1.382 30.447 31.823 0.010 0.000 0.459 74 V HN 0.742 nan 8.190 nan 0.000 0.455 75 D N 0.872 121.277 120.400 0.008 0.000 4.733 75 D HA -0.148 4.492 4.640 0.000 0.000 0.239 75 D C -0.555 175.749 176.300 0.006 0.000 1.075 75 D CA 1.068 55.073 54.000 0.007 0.000 1.258 75 D CB -0.442 40.363 40.800 0.008 0.000 0.761 75 D HN 1.194 nan 8.370 nan 0.000 0.378 76 I N 0.189 120.762 120.570 0.005 0.000 2.581 76 I HA 0.533 4.703 4.170 0.000 0.000 0.288 76 I C 0.520 176.639 176.117 0.003 0.000 1.047 76 I CA -0.608 60.695 61.300 0.004 0.000 1.374 76 I CB 1.033 39.035 38.000 0.003 0.000 1.423 76 I HN 0.067 nan 8.210 nan 0.000 0.549 77 V N 2.570 122.486 119.914 0.003 0.000 2.850 77 V HA 0.470 4.590 4.120 0.000 0.000 0.315 77 V C -0.225 175.870 176.094 0.002 0.000 1.064 77 V CA -0.930 61.372 62.300 0.003 0.000 0.979 77 V CB 0.855 32.680 31.823 0.003 0.000 1.039 77 V HN 0.892 nan 8.190 nan 0.000 0.452 78 E N 0.737 120.938 120.200 0.002 0.000 2.291 78 E HA -0.139 4.211 4.350 0.000 0.000 0.181 78 E C -2.385 174.216 176.600 0.001 0.000 1.480 78 E CA 0.295 56.696 56.400 0.002 0.000 0.674 78 E CB -1.553 28.148 29.700 0.001 0.000 1.108 78 E HN 0.646 nan 8.360 nan 0.000 0.357 79 P HA 0.016 nan 4.420 nan 0.000 0.268 79 P C -0.339 176.961 177.300 0.001 0.000 1.204 79 P CA 0.084 63.184 63.100 0.001 0.000 0.768 79 P CB 1.082 32.783 31.700 0.001 0.000 0.842 80 T N 1.914 116.468 114.554 0.000 0.000 2.888 80 T HA 0.120 4.470 4.350 0.000 0.000 0.284 80 T C 1.216 175.916 174.700 -0.000 0.000 1.017 80 T CA -0.551 61.549 62.100 0.000 0.000 1.022 80 T CB 1.776 70.644 68.868 -0.000 0.000 1.013 80 T HN 0.416 nan 8.240 nan 0.000 0.465 81 E N 2.043 122.243 120.200 -0.000 0.000 2.070 81 E HA -0.226 4.124 4.350 0.000 0.000 0.197 81 E C 1.949 178.549 176.600 -0.001 0.000 1.004 81 E CA 1.678 58.078 56.400 -0.000 0.000 0.805 81 E CB 0.011 29.710 29.700 -0.000 0.000 0.744 81 E HN 0.759 nan 8.360 nan 0.000 0.451 82 K N -0.723 119.676 120.400 -0.001 0.000 2.062 82 K HA -0.018 4.302 4.320 0.000 0.000 0.205 82 K C 2.213 178.812 176.600 -0.001 0.000 1.051 82 K CA 1.578 57.864 56.287 -0.001 0.000 0.941 82 K CB -0.597 31.902 32.500 -0.001 0.000 0.719 82 K HN -0.099 nan 8.250 nan 0.000 0.440 83 T N 1.894 116.447 114.554 -0.001 0.000 2.684 83 T HA -0.107 4.243 4.350 0.000 0.000 0.267 83 T C 2.127 176.827 174.700 -0.001 0.000 1.036 83 T CA 1.688 63.787 62.100 -0.001 0.000 1.148 83 T CB -0.348 68.519 68.868 -0.001 0.000 0.863 83 T HN 0.049 nan 8.240 nan 0.000 0.436 84 V N 2.025 121.938 119.914 -0.001 0.000 2.332 84 V HA -0.154 3.966 4.120 0.000 0.000 0.248 84 V C 1.981 178.074 176.094 -0.001 0.000 1.055 84 V CA 1.656 63.956 62.300 -0.001 0.000 1.038 84 V CB -0.423 31.400 31.823 -0.000 0.000 0.651 84 V HN 0.521 nan 8.190 nan 0.000 0.450 85 D N -0.285 120.114 120.400 -0.002 0.000 2.328 85 D HA 0.175 4.815 4.640 0.000 0.000 0.226 85 D C 1.797 178.095 176.300 -0.002 0.000 1.066 85 D CA 0.876 54.875 54.000 -0.002 0.000 0.861 85 D CB 0.546 41.345 40.800 -0.002 0.000 0.912 85 D HN 0.472 nan 8.370 nan 0.000 0.521 86 A N 0.402 123.220 122.820 -0.002 0.000 2.132 86 A HA -0.009 4.311 4.320 0.000 0.000 0.213 86 A C 1.747 179.329 177.584 -0.004 0.000 1.154 86 A CA 0.263 52.299 52.037 -0.003 0.000 0.753 86 A CB 0.042 19.041 19.000 -0.003 0.000 0.826 86 A HN 0.088 nan 8.150 nan 0.000 0.469 87 L N -1.157 120.064 121.223 -0.003 0.000 2.554 87 L HA 0.103 4.443 4.340 0.000 0.000 0.226 87 L C 1.778 178.645 176.870 -0.005 0.000 1.137 87 L CA 0.854 55.692 54.840 -0.004 0.000 0.863 87 L CB -1.495 40.562 42.059 -0.004 0.000 0.985 87 L HN 0.276 nan 8.230 nan 0.000 0.451 88 M N -0.528 119.070 119.600 -0.005 0.000 2.296 88 M HA -0.087 4.393 4.480 0.000 0.000 0.265 88 M C 2.203 178.499 176.300 -0.006 0.000 1.064 88 M CA 1.368 56.665 55.300 -0.005 0.000 1.109 88 M CB -0.555 32.043 32.600 -0.004 0.000 1.396 88 M HN 0.017 nan 8.290 nan 0.000 0.430 89 R N -0.614 119.883 120.500 -0.005 0.000 2.140 89 R HA 0.178 4.518 4.340 0.000 0.000 0.213 89 R C -0.000 176.296 176.300 -0.007 0.000 1.059 89 R CA 0.391 56.488 56.100 -0.006 0.000 1.000 89 R CB -0.118 30.179 30.300 -0.005 0.000 0.910 89 R HN 0.171 nan 8.270 nan 0.000 0.455 90 L N 2.487 123.706 121.223 -0.007 0.000 2.315 90 L HA 0.301 4.641 4.340 0.000 0.000 0.278 90 L C -1.702 175.163 176.870 -0.009 0.000 1.088 90 L CA -0.395 54.440 54.840 -0.008 0.000 0.899 90 L CB 0.567 42.621 42.059 -0.007 0.000 1.277 90 L HN 0.175 nan 8.230 nan 0.000 0.431 91 D N 5.660 126.054 120.400 -0.011 0.000 2.300 91 D HA 0.366 5.006 4.640 0.000 0.000 0.218 91 D C -0.727 175.564 176.300 -0.015 0.000 1.326 91 D CA -0.575 53.417 54.000 -0.013 0.000 0.942 91 D CB 0.222 41.015 40.800 -0.012 0.000 1.495 91 D HN 0.251 nan 8.370 nan 0.000 0.545 92 L N -1.621 119.591 121.223 -0.018 0.000 3.266 92 L HA 0.969 5.309 4.340 0.000 0.000 0.226 92 L C -0.024 176.831 176.870 -0.025 0.000 1.816 92 L CA -0.806 54.022 54.840 -0.020 0.000 1.794 92 L CB -0.782 41.266 42.059 -0.018 0.000 1.852 92 L HN 0.861 nan 8.230 nan 0.000 0.539 93 A N 0.250 123.054 122.820 -0.026 0.000 1.815 93 A HA 0.053 4.373 4.320 0.000 0.000 0.239 93 A C 1.265 178.825 177.584 -0.040 0.000 1.327 93 A CA 0.887 52.906 52.037 -0.031 0.000 0.710 93 A CB -1.668 17.313 19.000 -0.032 0.000 1.192 93 A HN 1.691 nan 8.150 nan 0.000 0.255 94 A N 1.757 124.554 122.820 -0.040 0.000 2.178 94 A HA 0.245 4.565 4.320 0.000 0.000 0.218 94 A C 2.324 179.864 177.584 -0.073 0.000 1.157 94 A CA 2.260 54.268 52.037 -0.049 0.000 0.689 94 A CB -0.598 18.378 19.000 -0.039 0.000 0.787 94 A HN 2.162 nan 8.150 nan 0.000 0.465 95 G N -0.226 108.532 108.800 -0.070 0.000 2.395 95 G HA2 0.186 4.146 3.960 0.000 0.000 0.214 95 G HA3 0.186 4.146 3.960 0.000 0.000 0.214 95 G C 0.957 175.771 174.900 -0.143 0.000 1.177 95 G CA 1.013 46.054 45.100 -0.099 0.000 0.794 95 G HN 0.831 nan 8.290 nan 0.000 0.532 96 V N -1.312 118.547 119.914 -0.093 0.000 3.441 96 V HA 0.564 4.684 4.120 0.000 0.000 0.300 96 V C -0.471 175.569 176.094 -0.089 0.000 1.062 96 V CA -0.720 61.530 62.300 -0.083 0.000 1.064 96 V CB 1.728 33.527 31.823 -0.040 0.000 1.197 96 V HN 0.296 nan 8.190 nan 0.000 0.451 97 D N -0.066 120.294 120.400 -0.066 0.000 2.756 97 D HA 0.525 5.165 4.640 0.000 0.000 0.226 97 D C -1.189 175.096 176.300 -0.025 0.000 1.186 97 D CA -0.298 53.670 54.000 -0.053 0.000 0.845 97 D CB 2.521 43.281 40.800 -0.066 0.000 1.610 97 D HN 0.933 nan 8.370 nan 0.000 0.465 98 V N 0.044 119.946 119.914 -0.020 0.000 2.604 98 V HA 0.642 4.762 4.120 0.000 0.000 0.305 98 V C -0.658 175.433 176.094 -0.005 0.000 1.043 98 V CA -0.599 61.696 62.300 -0.009 0.000 0.888 98 V CB 1.589 33.407 31.823 -0.010 0.000 0.995 98 V HN 0.612 nan 8.190 nan 0.000 0.429 99 Q N 4.479 124.279 119.800 0.001 0.000 3.180 99 Q HA 0.426 4.766 4.340 0.000 0.000 0.317 99 Q C -0.279 175.724 176.000 0.004 0.000 0.824 99 Q CA -0.350 55.455 55.803 0.003 0.000 0.926 99 Q CB 1.430 30.172 28.738 0.007 0.000 1.487 99 Q HN 0.974 nan 8.270 nan 0.000 0.389 100 I N -0.992 119.580 120.570 0.003 0.000 2.755 100 I HA 0.142 4.312 4.170 0.000 0.000 0.303 100 I C -0.107 176.012 176.117 0.003 0.000 1.168 100 I CA 0.252 61.554 61.300 0.003 0.000 1.588 100 I CB -0.198 37.802 38.000 0.001 0.000 1.509 100 I HN 0.001 nan 8.210 nan 0.000 0.734 101 S N 6.214 121.917 115.700 0.005 0.000 2.616 101 S HA 0.544 5.014 4.470 0.000 0.000 0.277 101 S C 0.523 175.125 174.600 0.005 0.000 1.234 101 S CA -0.795 57.408 58.200 0.005 0.000 1.028 101 S CB 1.677 64.880 63.200 0.006 0.000 0.988 101 S HN 0.493 nan 8.310 nan 0.000 0.522 102 L N 0.000 121.225 121.223 0.004 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502