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 3i6p_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEALGMIETR GLVALIEASD AMVKAARVKL VGVKQIGGGL CTAMVRGDVA DATA SEQUENCE ACKAATDAGA AAAQRIGELV SVHVIPRPHG DLEEVFPIGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.517 121.711 120.200 -0.010 0.000 2.383 2 E HA 0.523 4.873 4.350 0.001 0.000 0.264 2 E C -0.323 176.269 176.600 -0.013 0.000 1.050 2 E CA 0.055 56.448 56.400 -0.011 0.000 0.896 2 E CB 1.031 30.726 29.700 -0.008 0.000 0.982 2 E HN 0.743 nan 8.360 nan 0.000 0.424 3 A N 2.321 125.129 122.820 -0.020 0.000 2.346 3 A HA 0.287 4.608 4.320 0.001 0.000 0.252 3 A C -0.368 177.198 177.584 -0.031 0.000 1.089 3 A CA -0.304 51.715 52.037 -0.030 0.000 0.797 3 A CB 0.319 19.295 19.000 -0.040 0.000 1.047 3 A HN 0.390 nan 8.150 nan 0.000 0.494 4 L N 0.803 122.000 121.223 -0.045 0.000 2.349 4 L HA 0.722 5.063 4.340 0.001 0.000 0.278 4 L C 0.176 177.005 176.870 -0.069 0.000 0.996 4 L CA 0.116 54.930 54.840 -0.043 0.000 0.825 4 L CB 1.475 43.515 42.059 -0.032 0.000 1.243 4 L HN 0.768 nan 8.230 nan 0.000 0.412 5 G N 5.874 114.643 108.800 -0.053 0.000 2.400 5 G HA2 0.716 4.676 3.960 0.001 0.000 0.333 5 G HA3 0.716 4.676 3.960 0.001 0.000 0.333 5 G C -1.007 173.871 174.900 -0.036 0.000 1.143 5 G CA -0.698 44.369 45.100 -0.055 0.000 0.914 5 G HN 0.767 nan 8.290 nan 0.000 0.480 6 M N 0.755 120.340 119.600 -0.026 0.000 2.465 6 M HA 0.622 5.103 4.480 0.001 0.000 0.284 6 M C -1.763 174.539 176.300 0.004 0.000 1.212 6 M CA -0.815 54.478 55.300 -0.012 0.000 0.910 6 M CB 2.372 34.959 32.600 -0.021 0.000 1.725 6 M HN 0.257 nan 8.290 nan 0.000 0.477 7 I N 1.030 121.600 120.570 -0.001 0.000 2.545 7 I HA 0.496 4.667 4.170 0.001 0.000 0.292 7 I C -0.982 175.134 176.117 -0.002 0.000 1.040 7 I CA -0.361 60.940 61.300 0.003 0.000 1.068 7 I CB 2.517 40.518 38.000 0.002 0.000 1.251 7 I HN 0.826 nan 8.210 nan 0.000 0.424 8 E N 4.071 124.270 120.200 -0.002 0.000 2.210 8 E HA 0.586 4.937 4.350 0.001 0.000 0.266 8 E C -1.156 175.442 176.600 -0.003 0.000 0.883 8 E CA -0.505 55.892 56.400 -0.005 0.000 0.761 8 E CB 1.809 31.503 29.700 -0.010 0.000 1.156 8 E HN 0.672 nan 8.360 nan 0.000 0.412 9 T N 1.029 115.582 114.554 -0.001 0.000 2.916 9 T HA 0.454 4.804 4.350 0.001 0.000 0.292 9 T C -0.269 174.431 174.700 -0.000 0.000 1.055 9 T CA -1.051 61.049 62.100 -0.001 0.000 1.009 9 T CB 1.478 70.346 68.868 0.000 0.000 1.118 9 T HN 0.416 nan 8.240 nan 0.000 0.497 10 R N 0.779 121.279 120.500 -0.000 0.000 2.369 10 R HA 0.548 4.888 4.340 0.001 0.000 0.310 10 R C -0.144 176.157 176.300 0.001 0.000 1.141 10 R CA 0.119 56.220 56.100 0.001 0.000 1.116 10 R CB -0.246 30.054 30.300 0.000 0.000 1.135 10 R HN 1.233 nan 8.270 nan 0.000 0.529 11 G N 2.934 111.735 108.800 0.002 0.000 2.873 11 G HA2 -0.138 3.823 3.960 0.001 0.000 0.507 11 G HA3 -0.138 3.823 3.960 0.001 0.000 0.507 11 G C -0.400 174.501 174.900 0.003 0.000 1.440 11 G CA -0.792 44.309 45.100 0.002 0.000 1.016 11 G HN 0.482 nan 8.290 nan 0.000 0.615 12 L N 3.038 124.263 121.223 0.003 0.000 2.156 12 L HA 0.126 4.467 4.340 0.001 0.000 0.208 12 L C 2.696 179.567 176.870 0.003 0.000 1.095 12 L CA 2.370 57.212 54.840 0.004 0.000 0.770 12 L CB -0.298 41.764 42.059 0.004 0.000 0.914 12 L HN 0.619 nan 8.230 nan 0.000 0.439 13 V N 0.035 119.951 119.914 0.002 0.000 2.343 13 V HA -0.264 3.856 4.120 0.001 0.000 0.247 13 V C 2.790 178.885 176.094 0.002 0.000 1.051 13 V CA 1.543 63.844 62.300 0.002 0.000 1.036 13 V CB -1.342 30.483 31.823 0.002 0.000 0.654 13 V HN 0.577 nan 8.190 nan 0.000 0.451 14 A N -0.330 122.491 122.820 0.002 0.000 1.978 14 A HA -0.203 4.117 4.320 0.001 0.000 0.220 14 A C 2.159 179.744 177.584 0.001 0.000 1.170 14 A CA 2.036 54.074 52.037 0.001 0.000 0.636 14 A CB -0.517 18.484 19.000 0.001 0.000 0.810 14 A HN 0.453 nan 8.150 nan 0.000 0.448 15 L N -0.171 121.053 121.223 0.002 0.000 2.056 15 L HA -0.039 4.301 4.340 0.001 0.000 0.207 15 L C 2.216 179.087 176.870 0.002 0.000 1.078 15 L CA 1.554 56.395 54.840 0.002 0.000 0.749 15 L CB -0.327 41.734 42.059 0.003 0.000 0.901 15 L HN 0.440 nan 8.230 nan 0.000 0.433 16 I N -0.683 119.888 120.570 0.002 0.000 2.252 16 I HA -0.235 3.935 4.170 0.001 0.000 0.245 16 I C 2.436 178.554 176.117 0.001 0.000 1.102 16 I CA 1.273 62.574 61.300 0.002 0.000 1.385 16 I CB -0.333 37.669 38.000 0.002 0.000 1.064 16 I HN 0.321 nan 8.210 nan 0.000 0.414 17 E N 1.840 122.041 120.200 0.001 0.000 2.077 17 E HA -0.208 4.142 4.350 0.001 0.000 0.193 17 E C 2.113 178.713 176.600 0.000 0.000 0.989 17 E CA 1.801 58.202 56.400 0.001 0.000 0.800 17 E CB -0.209 29.491 29.700 0.001 0.000 0.746 17 E HN 0.384 nan 8.360 nan 0.000 0.452 18 A N 0.114 122.934 122.820 0.000 0.000 1.883 18 A HA -0.202 4.119 4.320 0.001 0.000 0.217 18 A C 2.469 180.053 177.584 -0.000 0.000 1.186 18 A CA 2.147 54.184 52.037 0.000 0.000 0.624 18 A CB -0.877 18.123 19.000 0.000 0.000 0.822 18 A HN 0.335 nan 8.150 nan 0.000 0.444 19 S N -0.399 115.301 115.700 0.000 0.000 2.383 19 S HA -0.151 4.319 4.470 0.001 0.000 0.227 19 S C 1.746 176.345 174.600 -0.000 0.000 1.026 19 S CA 1.414 59.614 58.200 -0.000 0.000 0.981 19 S CB -0.422 62.778 63.200 0.001 0.000 0.818 19 S HN 0.746 nan 8.310 nan 0.000 0.472 20 D N 1.646 122.046 120.400 -0.000 0.000 2.117 20 D HA -0.033 4.608 4.640 0.001 0.000 0.197 20 D C 1.979 178.279 176.300 -0.001 0.000 0.987 20 D CA 1.266 55.266 54.000 -0.000 0.000 0.829 20 D CB -0.302 40.498 40.800 0.000 0.000 0.961 20 D HN 0.310 nan 8.370 nan 0.000 0.460 21 A N 0.009 122.829 122.820 -0.001 0.000 1.933 21 A HA -0.142 4.179 4.320 0.001 0.000 0.218 21 A C 2.334 179.917 177.584 -0.002 0.000 1.175 21 A CA 1.412 53.448 52.037 -0.001 0.000 0.628 21 A CB -0.573 18.426 19.000 -0.001 0.000 0.814 21 A HN 0.291 nan 8.150 nan 0.000 0.444 22 M N -0.084 119.514 119.600 -0.003 0.000 2.065 22 M HA -0.165 4.315 4.480 0.001 0.000 0.259 22 M C 2.166 178.464 176.300 -0.004 0.000 1.071 22 M CA 2.192 57.489 55.300 -0.004 0.000 1.109 22 M CB -0.708 31.889 32.600 -0.005 0.000 1.313 22 M HN 0.443 nan 8.290 nan 0.000 0.408 23 V N -2.413 117.499 119.914 -0.003 0.000 3.141 23 V HA -0.123 3.997 4.120 0.001 0.000 0.265 23 V C 1.643 177.735 176.094 -0.003 0.000 1.126 23 V CA 1.422 63.720 62.300 -0.003 0.000 1.141 23 V CB -0.976 30.845 31.823 -0.002 0.000 0.743 23 V HN 0.412 nan 8.190 nan 0.000 0.492 24 K N 0.498 120.896 120.400 -0.003 0.000 2.323 24 K HA 0.415 4.736 4.320 0.001 0.000 0.197 24 K C 2.206 178.804 176.600 -0.003 0.000 1.043 24 K CA 0.890 57.175 56.287 -0.002 0.000 0.997 24 K CB 0.112 32.611 32.500 -0.002 0.000 0.807 24 K HN 0.529 nan 8.250 nan 0.000 0.497 25 A N 1.103 123.920 122.820 -0.004 0.000 1.943 25 A HA 0.338 4.658 4.320 0.001 0.000 0.213 25 A C 0.874 178.455 177.584 -0.005 0.000 1.181 25 A CA 0.894 52.929 52.037 -0.004 0.000 0.653 25 A CB 0.184 19.181 19.000 -0.005 0.000 0.833 25 A HN 0.233 nan 8.150 nan 0.000 0.451 26 A N -1.414 121.402 122.820 -0.006 0.000 2.593 26 A HA 0.673 4.993 4.320 0.001 0.000 0.290 26 A C -0.343 177.238 177.584 -0.006 0.000 1.126 26 A CA -0.698 51.335 52.037 -0.007 0.000 0.695 26 A CB 0.496 19.491 19.000 -0.009 0.000 1.290 26 A HN 0.176 nan 8.150 nan 0.000 0.414 27 R N 0.622 121.119 120.500 -0.006 0.000 2.609 27 R HA 0.414 4.755 4.340 0.001 0.000 0.271 27 R C -0.661 175.634 176.300 -0.007 0.000 1.403 27 R CA 0.197 56.294 56.100 -0.006 0.000 1.138 27 R CB -0.626 29.671 30.300 -0.005 0.000 1.142 27 R HN 0.811 nan 8.270 nan 0.000 0.559 28 V N 0.152 120.062 119.914 -0.007 0.000 2.876 28 V HA 0.585 4.705 4.120 0.001 0.000 0.312 28 V C -1.061 175.030 176.094 -0.005 0.000 1.085 28 V CA -1.303 60.992 62.300 -0.007 0.000 0.945 28 V CB 2.110 33.927 31.823 -0.010 0.000 1.017 28 V HN 0.319 nan 8.190 nan 0.000 0.428 29 K N 2.960 123.357 120.400 -0.004 0.000 2.213 29 K HA 0.636 4.956 4.320 0.001 0.000 0.270 29 K C -0.936 175.663 176.600 -0.001 0.000 1.002 29 K CA -0.760 55.526 56.287 -0.002 0.000 0.868 29 K CB 1.421 33.921 32.500 -0.000 0.000 1.093 29 K HN 0.871 nan 8.250 nan 0.000 0.454 30 L N 6.883 128.106 121.223 0.001 0.000 2.407 30 L HA 0.127 4.468 4.340 0.001 0.000 0.282 30 L C 0.527 177.400 176.870 0.005 0.000 1.110 30 L CA 0.382 55.223 54.840 0.002 0.000 0.863 30 L CB 0.594 42.655 42.059 0.002 0.000 1.207 30 L HN 0.693 nan 8.230 nan 0.000 0.454 31 V N 2.217 122.135 119.914 0.007 0.000 2.949 31 V HA 0.651 4.771 4.120 0.001 0.000 0.245 31 V C 0.768 176.872 176.094 0.017 0.000 1.086 31 V CA 0.746 63.053 62.300 0.012 0.000 1.097 31 V CB -0.251 31.581 31.823 0.014 0.000 0.762 31 V HN 0.750 nan 8.190 nan 0.000 0.470 32 G N -0.751 108.060 108.800 0.017 0.000 2.718 32 G HA2 0.601 4.562 3.960 0.001 0.000 0.295 32 G HA3 0.601 4.562 3.960 0.001 0.000 0.295 32 G C -1.948 172.963 174.900 0.019 0.000 1.421 32 G CA -0.377 44.737 45.100 0.023 0.000 0.902 32 G HN 0.238 nan 8.290 nan 0.000 0.501 33 V N 1.594 121.521 119.914 0.020 0.000 2.588 33 V HA 0.656 4.776 4.120 0.001 0.000 0.304 33 V C -0.583 175.525 176.094 0.025 0.000 1.042 33 V CA -0.909 61.402 62.300 0.018 0.000 0.877 33 V CB 1.974 33.805 31.823 0.013 0.000 0.996 33 V HN 0.627 nan 8.190 nan 0.000 0.425 34 K N 3.397 123.812 120.400 0.026 0.000 2.371 34 K HA 0.627 4.947 4.320 0.001 0.000 0.251 34 K C -1.116 175.500 176.600 0.027 0.000 0.934 34 K CA -0.608 55.700 56.287 0.035 0.000 0.798 34 K CB 2.535 35.067 32.500 0.053 0.000 1.204 34 K HN 0.732 nan 8.250 nan 0.000 0.427 35 Q N 2.595 122.411 119.800 0.027 0.000 2.337 35 Q HA 0.461 4.802 4.340 0.001 0.000 0.266 35 Q C 0.739 176.755 176.000 0.027 0.000 1.023 35 Q CA -0.401 55.415 55.803 0.022 0.000 0.829 35 Q CB 2.004 30.753 28.738 0.017 0.000 1.306 35 Q HN 0.646 nan 8.270 nan 0.000 0.449 36 I N -2.046 118.539 120.570 0.024 0.000 4.102 36 I HA 0.561 4.732 4.170 0.001 0.000 0.325 36 I C 0.419 176.547 176.117 0.020 0.000 1.471 36 I CA -0.227 61.089 61.300 0.027 0.000 1.133 36 I CB 0.512 38.532 38.000 0.033 0.000 1.184 36 I HN 0.717 nan 8.210 nan 0.000 0.451 37 G N 1.084 109.893 108.800 0.015 0.000 2.757 37 G HA2 0.153 4.113 3.960 0.001 0.000 0.638 37 G HA3 0.153 4.113 3.960 0.001 0.000 0.638 37 G C 0.599 175.504 174.900 0.009 0.000 1.344 37 G CA -0.252 44.855 45.100 0.012 0.000 0.855 37 G HN 1.435 nan 8.290 nan 0.000 0.537 38 G N -1.234 107.571 108.800 0.007 0.000 2.187 38 G HA2 0.325 4.285 3.960 0.001 0.000 0.261 38 G HA3 0.325 4.285 3.960 0.001 0.000 0.261 38 G C 2.017 176.920 174.900 0.005 0.000 1.000 38 G CA 1.175 46.279 45.100 0.006 0.000 0.718 38 G HN 3.130 nan 8.290 nan 0.000 0.519 39 G N -1.856 106.948 108.800 0.005 0.000 2.179 39 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 39 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 39 G C 0.375 175.278 174.900 0.005 0.000 0.977 39 G CA 0.503 45.605 45.100 0.005 0.000 0.641 39 G HN 1.332 nan 8.290 nan 0.000 0.533 40 L N 1.092 122.319 121.223 0.006 0.000 2.276 40 L HA 0.584 4.925 4.340 0.001 0.000 0.286 40 L C 0.852 177.726 176.870 0.007 0.000 1.061 40 L CA -0.682 54.161 54.840 0.005 0.000 0.807 40 L CB 1.063 43.124 42.059 0.004 0.000 1.177 40 L HN 0.436 nan 8.230 nan 0.000 0.429 41 C N 0.173 119.476 119.300 0.005 0.000 2.797 41 C HA 0.830 5.290 4.460 0.001 0.000 0.306 41 C C -0.082 174.910 174.990 0.003 0.000 1.207 41 C CA -0.767 58.255 59.018 0.007 0.000 1.507 41 C CB 1.438 29.182 27.740 0.008 0.000 2.028 41 C HN 0.729 nan 8.230 nan 0.000 0.475 42 T N 1.596 116.153 114.554 0.004 0.000 2.848 42 T HA 0.771 5.121 4.350 0.001 0.000 0.285 42 T C -0.281 174.420 174.700 0.001 0.000 0.995 42 T CA -0.029 62.069 62.100 -0.002 0.000 0.970 42 T CB 1.608 70.469 68.868 -0.011 0.000 0.976 42 T HN 1.235 nan 8.240 nan 0.000 0.441 43 A N 3.706 126.525 122.820 -0.002 0.000 2.342 43 A HA 0.875 5.195 4.320 0.001 0.000 0.323 43 A C -0.633 176.948 177.584 -0.005 0.000 1.125 43 A CA -0.751 51.286 52.037 -0.000 0.000 0.785 43 A CB 0.752 19.752 19.000 0.001 0.000 1.221 43 A HN 0.813 nan 8.150 nan 0.000 0.463 44 M N 2.494 122.093 119.600 -0.002 0.000 2.311 44 M HA 0.530 5.010 4.480 0.001 0.000 0.325 44 M C -0.422 175.876 176.300 -0.003 0.000 1.061 44 M CA -0.688 54.608 55.300 -0.006 0.000 0.957 44 M CB 2.162 34.761 32.600 -0.001 0.000 1.646 44 M HN 0.662 nan 8.290 nan 0.000 0.434 45 V N 0.316 120.224 119.914 -0.009 0.000 2.864 45 V HA 0.813 4.933 4.120 0.001 0.000 0.314 45 V C -0.875 175.213 176.094 -0.011 0.000 1.073 45 V CA -0.905 61.390 62.300 -0.008 0.000 0.956 45 V CB 2.158 33.975 31.823 -0.010 0.000 1.023 45 V HN 0.791 nan 8.190 nan 0.000 0.435 46 R N 1.476 121.972 120.500 -0.008 0.000 2.740 46 R HA 0.952 5.293 4.340 0.001 0.000 0.282 46 R C 0.113 176.407 176.300 -0.010 0.000 0.969 46 R CA 0.023 56.118 56.100 -0.009 0.000 0.918 46 R CB 1.628 31.926 30.300 -0.003 0.000 1.175 46 R HN 1.497 nan 8.270 nan 0.000 0.464 47 G N 0.703 109.495 108.800 -0.013 0.000 2.325 47 G HA2 0.153 4.114 3.960 0.001 0.000 0.295 47 G HA3 0.153 4.114 3.960 0.001 0.000 0.295 47 G C -1.653 173.237 174.900 -0.016 0.000 1.274 47 G CA -0.675 44.417 45.100 -0.013 0.000 0.857 47 G HN 0.542 nan 8.290 nan 0.000 0.499 48 D N -0.620 119.771 120.400 -0.015 0.000 2.377 48 D HA 0.368 5.008 4.640 0.001 0.000 0.245 48 D C 1.818 178.105 176.300 -0.022 0.000 1.196 48 D CA 0.087 54.077 54.000 -0.016 0.000 0.962 48 D CB 0.880 41.672 40.800 -0.013 0.000 1.127 48 D HN 0.381 nan 8.370 nan 0.000 0.471 49 V N 1.044 120.944 119.914 -0.024 0.000 2.252 49 V HA -0.276 3.844 4.120 0.001 0.000 0.249 49 V C 2.605 178.681 176.094 -0.029 0.000 1.056 49 V CA 2.722 65.004 62.300 -0.031 0.000 1.022 49 V CB -1.419 30.387 31.823 -0.028 0.000 0.641 49 V HN 0.793 nan 8.190 nan 0.000 0.445 50 A N 0.075 122.882 122.820 -0.021 0.000 1.908 50 A HA -0.159 4.161 4.320 0.001 0.000 0.218 50 A C 2.431 180.004 177.584 -0.017 0.000 1.181 50 A CA 2.461 54.487 52.037 -0.017 0.000 0.627 50 A CB -0.872 18.121 19.000 -0.013 0.000 0.818 50 A HN 0.630 nan 8.150 nan 0.000 0.445 51 A N -1.045 121.765 122.820 -0.017 0.000 1.873 51 A HA -0.166 4.155 4.320 0.001 0.000 0.215 51 A C 2.307 179.879 177.584 -0.019 0.000 1.186 51 A CA 1.671 53.699 52.037 -0.016 0.000 0.616 51 A CB -1.299 17.693 19.000 -0.014 0.000 0.823 51 A HN 0.618 nan 8.150 nan 0.000 0.442 52 C N -0.590 118.695 119.300 -0.026 0.000 2.422 52 C HA -0.039 4.422 4.460 0.001 0.000 0.279 52 C C 2.697 177.666 174.990 -0.035 0.000 1.305 52 C CA 1.188 60.187 59.018 -0.033 0.000 1.757 52 C CB -0.801 26.912 27.740 -0.045 0.000 1.962 52 C HN 0.586 nan 8.230 nan 0.000 0.499 53 K N 1.430 121.810 120.400 -0.034 0.000 2.007 53 K HA -0.070 4.250 4.320 0.001 0.000 0.206 53 K C 2.247 178.836 176.600 -0.019 0.000 1.047 53 K CA 1.731 58.000 56.287 -0.030 0.000 0.937 53 K CB -0.505 31.979 32.500 -0.027 0.000 0.718 53 K HN 0.393 nan 8.250 nan 0.000 0.438 54 A N 1.321 124.132 122.820 -0.016 0.000 1.865 54 A HA -0.167 4.154 4.320 0.001 0.000 0.217 54 A C 2.401 179.979 177.584 -0.010 0.000 1.191 54 A CA 2.466 54.497 52.037 -0.011 0.000 0.623 54 A CB -0.906 18.088 19.000 -0.010 0.000 0.826 54 A HN 0.451 nan 8.150 nan 0.000 0.444 55 A N -0.344 122.469 122.820 -0.012 0.000 1.865 55 A HA -0.177 4.143 4.320 0.001 0.000 0.217 55 A C 2.493 180.072 177.584 -0.009 0.000 1.191 55 A CA 3.076 55.107 52.037 -0.010 0.000 0.623 55 A CB -1.612 17.381 19.000 -0.012 0.000 0.826 55 A HN 0.862 nan 8.150 nan 0.000 0.444 56 T N -2.470 112.077 114.554 -0.013 0.000 2.867 56 T HA -0.130 4.220 4.350 0.001 0.000 0.268 56 T C 1.375 176.073 174.700 -0.004 0.000 1.057 56 T CA 1.487 63.581 62.100 -0.009 0.000 1.136 56 T CB -0.489 68.371 68.868 -0.014 0.000 0.874 56 T HN 0.360 nan 8.240 nan 0.000 0.466 57 D N 2.183 122.580 120.400 -0.005 0.000 2.092 57 D HA 0.001 4.641 4.640 0.001 0.000 0.193 57 D C 2.533 178.832 176.300 -0.001 0.000 0.994 57 D CA 1.664 55.663 54.000 -0.001 0.000 0.828 57 D CB -0.785 40.013 40.800 -0.003 0.000 0.963 57 D HN 0.548 nan 8.370 nan 0.000 0.450 58 A N 0.769 123.587 122.820 -0.003 0.000 1.877 58 A HA -0.056 4.265 4.320 0.001 0.000 0.216 58 A C 2.415 179.999 177.584 -0.001 0.000 1.186 58 A CA 2.342 54.378 52.037 -0.002 0.000 0.620 58 A CB -1.245 17.753 19.000 -0.003 0.000 0.822 58 A HN 0.309 nan 8.150 nan 0.000 0.443 59 G N -0.504 108.294 108.800 -0.002 0.000 2.469 59 G HA2 -0.067 3.894 3.960 0.001 0.000 0.219 59 G HA3 -0.067 3.894 3.960 0.001 0.000 0.219 59 G C 1.750 176.650 174.900 0.000 0.000 1.150 59 G CA 1.731 46.830 45.100 -0.001 0.000 0.763 59 G HN 0.853 nan 8.290 nan 0.000 0.561 60 A N 1.127 123.948 122.820 0.001 0.000 1.877 60 A HA 0.285 4.605 4.320 0.001 0.000 0.216 60 A C 2.854 180.439 177.584 0.002 0.000 1.186 60 A CA 2.307 54.346 52.037 0.003 0.000 0.620 60 A CB -0.875 18.128 19.000 0.005 0.000 0.822 60 A HN 0.839 nan 8.150 nan 0.000 0.443 61 A N -0.006 122.815 122.820 0.001 0.000 1.883 61 A HA 0.102 4.423 4.320 0.001 0.000 0.217 61 A C 2.540 180.124 177.584 0.001 0.000 1.186 61 A CA 2.363 54.401 52.037 0.001 0.000 0.624 61 A CB -1.161 17.840 19.000 0.001 0.000 0.822 61 A HN 1.131 nan 8.150 nan 0.000 0.444 62 A N -0.264 122.557 122.820 0.000 0.000 1.908 62 A HA 0.106 4.427 4.320 0.001 0.000 0.218 62 A C 2.509 180.093 177.584 0.000 0.000 1.181 62 A CA 2.347 54.384 52.037 0.000 0.000 0.627 62 A CB -1.023 17.977 19.000 -0.000 0.000 0.818 62 A HN 1.087 nan 8.150 nan 0.000 0.445 63 A N -1.192 121.628 122.820 0.001 0.000 1.873 63 A HA -0.161 4.160 4.320 0.001 0.000 0.215 63 A C 2.143 179.728 177.584 0.001 0.000 1.186 63 A CA 2.012 54.050 52.037 0.001 0.000 0.616 63 A CB -0.500 18.500 19.000 0.001 0.000 0.823 63 A HN 0.499 nan 8.150 nan 0.000 0.442 64 Q N -0.180 119.621 119.800 0.001 0.000 2.369 64 Q HA -0.000 4.340 4.340 0.001 0.000 0.206 64 Q C 2.006 178.006 176.000 0.000 0.000 0.963 64 Q CA 1.070 56.873 55.803 0.000 0.000 0.894 64 Q CB -0.311 28.427 28.738 0.001 0.000 0.965 64 Q HN 0.643 nan 8.270 nan 0.000 0.475 65 R N -0.158 120.342 120.500 0.000 0.000 2.081 65 R HA -0.085 4.255 4.340 0.001 0.000 0.235 65 R C 1.976 178.276 176.300 0.000 0.000 1.131 65 R CA 1.790 57.890 56.100 0.000 0.000 0.960 65 R CB -0.276 30.024 30.300 0.000 0.000 0.856 65 R HN 0.541 nan 8.270 nan 0.000 0.436 66 I N -4.682 115.888 120.570 0.000 0.000 4.181 66 I HA 0.384 4.554 4.170 0.001 0.000 0.331 66 I C 0.701 176.819 176.117 0.000 0.000 1.312 66 I CA 0.009 61.310 61.300 0.000 0.000 1.146 66 I CB 1.033 39.034 38.000 0.001 0.000 1.074 66 I HN 0.020 nan 8.210 nan 0.000 0.402 67 G N 0.949 109.749 108.800 0.000 0.000 2.650 67 G HA2 0.305 4.265 3.960 0.001 0.000 0.310 67 G HA3 0.305 4.265 3.960 0.001 0.000 0.310 67 G C -1.804 173.096 174.900 0.000 0.000 1.270 67 G CA -0.486 44.614 45.100 0.000 0.000 0.810 67 G HN 0.130 nan 8.290 nan 0.000 0.493 68 E N 0.020 120.220 120.200 0.000 0.000 2.109 68 E HA 0.446 4.797 4.350 0.001 0.000 0.278 68 E C -1.060 175.540 176.600 -0.001 0.000 0.954 68 E CA -0.659 55.741 56.400 -0.001 0.000 0.779 68 E CB 1.419 31.119 29.700 -0.001 0.000 1.093 68 E HN 0.311 nan 8.360 nan 0.000 0.401 69 L N 5.583 126.806 121.223 -0.001 0.000 2.319 69 L HA 0.100 4.441 4.340 0.001 0.000 0.280 69 L C 0.233 177.101 176.870 -0.003 0.000 1.099 69 L CA 0.359 55.199 54.840 -0.001 0.000 0.828 69 L CB 1.416 43.475 42.059 0.000 0.000 1.150 69 L HN 0.557 nan 8.230 nan 0.000 0.442 70 V N 2.404 122.316 119.914 -0.004 0.000 2.521 70 V HA 0.277 4.397 4.120 0.001 0.000 0.239 70 V C 0.625 176.713 176.094 -0.010 0.000 1.053 70 V CA 0.680 62.975 62.300 -0.007 0.000 1.073 70 V CB 0.189 32.008 31.823 -0.008 0.000 0.746 70 V HN 0.800 nan 8.190 nan 0.000 0.476 71 S N -1.116 114.580 115.700 -0.007 0.000 2.533 71 S HA 0.673 5.143 4.470 0.001 0.000 0.271 71 S C -1.429 173.178 174.600 0.012 0.000 1.143 71 S CA -0.296 57.901 58.200 -0.006 0.000 0.891 71 S CB 2.606 65.795 63.200 -0.019 0.000 1.105 71 S HN 0.134 nan 8.310 nan 0.000 0.468 72 V N 3.343 123.275 119.914 0.029 0.000 2.760 72 V HA 0.858 4.978 4.120 0.001 0.000 0.309 72 V C -1.839 174.331 176.094 0.126 0.000 1.077 72 V CA -0.159 62.172 62.300 0.052 0.000 0.910 72 V CB 2.012 33.855 31.823 0.032 0.000 1.008 72 V HN 1.051 nan 8.190 nan 0.000 0.424 73 H N 2.914 121.969 119.070 -0.026 0.000 3.094 73 H HA 0.693 5.249 4.556 -0.000 0.000 0.346 73 H C -1.879 173.433 175.328 -0.026 0.000 1.238 73 H CA -0.199 55.833 56.048 -0.027 0.000 1.209 73 H CB 2.141 31.882 29.762 -0.035 0.000 1.911 73 H HN 0.568 nan 8.280 nan 0.000 0.540 74 V N 5.596 125.163 119.914 -0.578 0.000 2.513 74 V HA 0.407 4.528 4.120 0.001 0.000 0.299 74 V C 0.180 175.856 176.094 -0.696 0.000 1.035 74 V CA -0.657 61.362 62.300 -0.467 0.000 0.889 74 V CB 1.618 33.300 31.823 -0.236 0.000 0.988 74 V HN 0.617 nan 8.190 nan 0.000 0.440 75 I N 6.425 126.782 120.570 -0.354 0.000 2.330 75 I HA 0.284 4.454 4.170 0.001 0.000 0.286 75 I C -1.650 174.405 176.117 -0.103 0.000 1.025 75 I CA -1.762 59.426 61.300 -0.187 0.000 1.197 75 I CB 2.039 40.001 38.000 -0.064 0.000 1.358 75 I HN 0.457 nan 8.210 nan 0.000 0.467 76 P HA -0.083 nan 4.420 nan 0.000 0.216 76 P C 0.089 177.373 177.300 -0.026 0.000 1.150 76 P CA 1.344 64.414 63.100 -0.050 0.000 0.837 76 P CB 0.198 31.877 31.700 -0.035 0.000 0.786 77 R N -1.014 119.480 120.500 -0.010 0.000 2.687 77 R HA 0.253 4.594 4.340 0.001 0.000 0.264 77 R C -2.580 173.735 176.300 0.025 0.000 1.715 77 R CA -1.421 54.681 56.100 0.004 0.000 1.633 77 R CB 0.915 31.219 30.300 0.007 0.000 1.353 77 R HN 0.154 nan 8.270 nan 0.000 0.653 78 P HA -0.059 nan 4.420 nan 0.000 0.271 78 P C -0.433 176.919 177.300 0.085 0.000 1.216 78 P CA 0.083 63.220 63.100 0.062 0.000 0.771 78 P CB 0.666 32.394 31.700 0.047 0.000 0.864 79 H N 1.933 121.025 119.070 0.037 0.000 2.871 79 H HA 0.012 4.568 4.556 -0.000 0.000 0.355 79 H C 1.767 177.121 175.328 0.043 0.000 1.092 79 H CA 1.139 57.210 56.048 0.038 0.000 1.420 79 H CB 0.904 30.692 29.762 0.044 0.000 1.400 79 H HN 0.603 nan 8.280 nan 0.000 0.604 80 G N 3.419 112.057 108.800 -0.270 0.000 2.442 80 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 80 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 80 G C 1.192 176.161 174.900 0.115 0.000 1.141 80 G CA 0.819 45.872 45.100 -0.078 0.000 0.763 80 G HN 0.625 nan 8.290 nan 0.000 0.554 81 D N 0.032 120.650 120.400 0.363 0.000 2.221 81 D HA -0.086 4.554 4.640 0.001 0.000 0.204 81 D C 2.371 178.774 176.300 0.171 0.000 0.982 81 D CA 0.326 54.479 54.000 0.254 0.000 0.857 81 D CB -0.136 40.803 40.800 0.231 0.000 0.934 81 D HN 0.152 nan 8.370 nan 0.000 0.475 82 L N 0.720 122.083 121.223 0.232 0.000 2.083 82 L HA -0.113 4.227 4.340 0.001 0.000 0.209 82 L C 2.073 179.083 176.870 0.234 0.000 1.083 82 L CA 1.463 56.481 54.840 0.296 0.000 0.752 82 L CB -0.694 41.541 42.059 0.293 0.000 0.899 82 L HN 0.093 nan 8.230 nan 0.000 0.433 83 E N -0.554 119.733 120.200 0.145 0.000 2.268 83 E HA -0.205 4.145 4.350 0.001 0.000 0.195 83 E C 1.862 178.493 176.600 0.052 0.000 0.995 83 E CA 0.982 57.440 56.400 0.097 0.000 0.836 83 E CB 0.125 29.863 29.700 0.062 0.000 0.763 83 E HN 0.670 nan 8.360 nan 0.000 0.491 84 E N -0.352 119.865 120.200 0.027 0.000 2.299 84 E HA -0.048 4.302 4.350 0.001 0.000 0.193 84 E C 1.743 178.298 176.600 -0.075 0.000 0.998 84 E CA 0.588 56.980 56.400 -0.014 0.000 0.851 84 E CB 0.364 30.059 29.700 -0.009 0.000 0.795 84 E HN 0.062 nan 8.360 nan 0.000 0.492 85 V N -0.097 119.725 119.914 -0.153 0.000 3.570 85 V HA 0.206 4.326 4.120 0.001 0.000 0.257 85 V C -0.086 175.674 176.094 -0.558 0.000 1.272 85 V CA 0.328 62.397 62.300 -0.384 0.000 1.079 85 V CB 0.166 31.678 31.823 -0.517 0.000 0.829 85 V HN 0.083 nan 8.190 nan 0.000 0.454 86 F N 0.866 120.827 119.950 0.020 0.000 2.579 86 F HA 0.520 5.048 4.527 0.002 0.000 0.324 86 F C -2.077 173.732 175.800 0.016 0.000 1.058 86 F CA -2.302 55.709 58.000 0.018 0.000 0.944 86 F CB 1.567 40.580 39.000 0.022 0.000 1.245 86 F HN -0.176 nan 8.300 nan 0.000 0.477 87 P HA 0.150 nan 4.420 nan 0.000 0.218 87 P C 0.305 177.664 177.300 0.099 0.000 1.793 87 P CA 0.405 63.579 63.100 0.123 0.000 0.941 87 P CB -0.554 31.204 31.700 0.097 0.000 1.919 88 I N -3.661 116.975 120.570 0.109 0.000 4.018 88 I HA 0.409 4.580 4.170 0.001 0.000 0.337 88 I C 0.678 176.825 176.117 0.050 0.000 1.327 88 I CA -0.365 60.978 61.300 0.072 0.000 1.100 88 I CB 0.453 38.498 38.000 0.076 0.000 1.025 88 I HN -0.138 nan 8.210 nan 0.000 0.396 89 G N 1.426 110.256 108.800 0.050 0.000 2.535 89 G HA2 0.643 4.603 3.960 0.001 0.000 0.303 89 G HA3 0.643 4.603 3.960 0.001 0.000 0.303 89 G C -0.690 174.224 174.900 0.024 0.000 1.237 89 G CA -0.556 44.564 45.100 0.034 0.000 0.986 89 G HN 0.117 nan 8.290 nan 0.000 0.494 90 L N 0.000 121.233 121.223 0.017 0.000 2.949 90 L HA 0.000 4.340 4.340 0.001 0.000 0.249 90 L CA 0.000 54.847 54.840 0.012 0.000 0.813 90 L CB 0.000 42.064 42.059 0.008 0.000 0.961 90 L HN 0.000 nan 8.230 nan 0.000 0.502