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_B 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 -0.015 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N 1.669 121.864 120.200 -0.010 0.000 2.383 2 E HA 0.580 4.930 4.350 0.000 0.000 0.264 2 E C 0.133 176.725 176.600 -0.013 0.000 1.050 2 E CA 0.096 56.489 56.400 -0.011 0.000 0.896 2 E CB 1.387 31.082 29.700 -0.008 0.000 0.982 2 E HN 0.733 nan 8.360 nan 0.000 0.424 3 A N 2.366 125.175 122.820 -0.020 0.000 2.346 3 A HA 0.278 4.598 4.320 0.000 0.000 0.252 3 A C -0.371 177.195 177.584 -0.031 0.000 1.089 3 A CA -0.315 51.704 52.037 -0.030 0.000 0.797 3 A CB 0.303 19.279 19.000 -0.040 0.000 1.047 3 A HN 0.394 nan 8.150 nan 0.000 0.494 4 L N 1.137 122.333 121.223 -0.044 0.000 2.349 4 L HA 0.721 5.061 4.340 0.000 0.000 0.278 4 L C 0.208 177.038 176.870 -0.066 0.000 0.996 4 L CA 0.100 54.915 54.840 -0.042 0.000 0.825 4 L CB 1.412 43.452 42.059 -0.031 0.000 1.243 4 L HN 0.747 nan 8.230 nan 0.000 0.412 5 G N 5.994 114.764 108.800 -0.050 0.000 2.388 5 G HA2 0.708 4.668 3.960 0.000 0.000 0.330 5 G HA3 0.708 4.668 3.960 0.000 0.000 0.330 5 G C -0.974 173.906 174.900 -0.034 0.000 1.142 5 G CA -0.701 44.368 45.100 -0.053 0.000 0.908 5 G HN 0.766 nan 8.290 nan 0.000 0.473 6 M N 0.761 120.348 119.600 -0.022 0.000 2.465 6 M HA 0.634 5.114 4.480 0.000 0.000 0.284 6 M C -1.751 174.552 176.300 0.005 0.000 1.212 6 M CA -0.831 54.463 55.300 -0.010 0.000 0.910 6 M CB 2.378 34.967 32.600 -0.020 0.000 1.725 6 M HN 0.259 nan 8.290 nan 0.000 0.477 7 I N 0.920 121.490 120.570 -0.000 0.000 2.608 7 I HA 0.502 4.672 4.170 0.000 0.000 0.295 7 I C -0.979 175.137 176.117 -0.002 0.000 1.049 7 I CA -0.367 60.935 61.300 0.003 0.000 1.063 7 I CB 2.555 40.557 38.000 0.002 0.000 1.248 7 I HN 0.821 nan 8.210 nan 0.000 0.424 8 E N 3.766 123.964 120.200 -0.002 0.000 2.210 8 E HA 0.577 4.927 4.350 0.000 0.000 0.266 8 E C -1.182 175.416 176.600 -0.003 0.000 0.883 8 E CA -0.517 55.880 56.400 -0.005 0.000 0.761 8 E CB 1.762 31.456 29.700 -0.010 0.000 1.156 8 E HN 0.673 nan 8.360 nan 0.000 0.412 9 T N 1.014 115.567 114.554 -0.001 0.000 2.924 9 T HA 0.455 4.805 4.350 0.000 0.000 0.291 9 T C -0.217 174.483 174.700 0.000 0.000 1.045 9 T CA -1.049 61.051 62.100 -0.000 0.000 1.015 9 T CB 1.472 70.341 68.868 0.001 0.000 1.103 9 T HN 0.411 nan 8.240 nan 0.000 0.496 10 R N 0.782 121.282 120.500 0.000 0.000 2.391 10 R HA 0.546 4.887 4.340 0.000 0.000 0.310 10 R C -0.118 176.183 176.300 0.001 0.000 1.174 10 R CA 0.149 56.250 56.100 0.001 0.000 1.118 10 R CB -0.302 29.998 30.300 0.000 0.000 1.134 10 R HN 1.223 nan 8.270 nan 0.000 0.524 11 G N 2.843 111.644 108.800 0.002 0.000 2.760 11 G HA2 -0.133 3.827 3.960 0.000 0.000 0.540 11 G HA3 -0.133 3.827 3.960 0.000 0.000 0.540 11 G C -0.482 174.420 174.900 0.003 0.000 1.476 11 G CA -0.795 44.307 45.100 0.002 0.000 0.949 11 G HN 0.475 nan 8.290 nan 0.000 0.633 12 L N 2.977 124.202 121.223 0.003 0.000 2.131 12 L HA 0.170 4.510 4.340 0.000 0.000 0.206 12 L C 2.707 179.579 176.870 0.003 0.000 1.087 12 L CA 2.256 57.098 54.840 0.004 0.000 0.767 12 L CB -0.309 41.752 42.059 0.004 0.000 0.917 12 L HN 0.621 nan 8.230 nan 0.000 0.441 13 V N 0.192 120.107 119.914 0.002 0.000 2.295 13 V HA -0.289 3.831 4.120 0.000 0.000 0.246 13 V C 2.808 178.903 176.094 0.002 0.000 1.049 13 V CA 1.644 63.945 62.300 0.002 0.000 1.024 13 V CB -1.399 30.425 31.823 0.002 0.000 0.648 13 V HN 0.577 nan 8.190 nan 0.000 0.447 14 A N -0.391 122.430 122.820 0.002 0.000 1.940 14 A HA -0.212 4.108 4.320 0.000 0.000 0.219 14 A C 2.167 179.752 177.584 0.001 0.000 1.176 14 A CA 2.096 54.133 52.037 0.001 0.000 0.631 14 A CB -0.553 18.448 19.000 0.001 0.000 0.814 14 A HN 0.456 nan 8.150 nan 0.000 0.446 15 L N -0.237 120.987 121.223 0.002 0.000 2.093 15 L HA -0.043 4.297 4.340 0.000 0.000 0.208 15 L C 2.192 179.063 176.870 0.002 0.000 1.085 15 L CA 1.484 56.325 54.840 0.002 0.000 0.755 15 L CB -0.281 41.779 42.059 0.003 0.000 0.904 15 L HN 0.446 nan 8.230 nan 0.000 0.435 16 I N -0.856 119.715 120.570 0.002 0.000 2.286 16 I HA -0.215 3.955 4.170 0.000 0.000 0.245 16 I C 2.417 178.535 176.117 0.001 0.000 1.104 16 I CA 1.132 62.433 61.300 0.002 0.000 1.397 16 I CB -0.314 37.687 38.000 0.002 0.000 1.072 16 I HN 0.289 nan 8.210 nan 0.000 0.417 17 E N 1.887 122.087 120.200 0.001 0.000 2.077 17 E HA -0.211 4.140 4.350 0.000 0.000 0.193 17 E C 2.112 178.712 176.600 0.000 0.000 0.989 17 E CA 1.821 58.222 56.400 0.001 0.000 0.800 17 E CB -0.192 29.508 29.700 0.001 0.000 0.746 17 E HN 0.389 nan 8.360 nan 0.000 0.452 18 A N 0.034 122.854 122.820 0.000 0.000 1.908 18 A HA -0.178 4.142 4.320 0.000 0.000 0.218 18 A C 2.460 180.044 177.584 -0.000 0.000 1.181 18 A CA 2.030 54.067 52.037 0.000 0.000 0.627 18 A CB -0.808 18.192 19.000 0.000 0.000 0.818 18 A HN 0.324 nan 8.150 nan 0.000 0.445 19 S N -0.370 115.330 115.700 -0.000 0.000 2.368 19 S HA -0.153 4.317 4.470 0.000 0.000 0.224 19 S C 1.758 176.357 174.600 -0.001 0.000 1.029 19 S CA 1.430 59.630 58.200 -0.000 0.000 0.988 19 S CB -0.429 62.772 63.200 0.001 0.000 0.838 19 S HN 0.741 nan 8.310 nan 0.000 0.462 20 D N 1.595 121.995 120.400 -0.000 0.000 2.097 20 D HA -0.049 4.591 4.640 0.000 0.000 0.195 20 D C 1.977 178.277 176.300 -0.001 0.000 0.989 20 D CA 1.297 55.297 54.000 -0.000 0.000 0.827 20 D CB -0.294 40.507 40.800 0.000 0.000 0.966 20 D HN 0.316 nan 8.370 nan 0.000 0.456 21 A N -0.055 122.764 122.820 -0.001 0.000 1.933 21 A HA -0.142 4.178 4.320 0.000 0.000 0.218 21 A C 2.323 179.906 177.584 -0.003 0.000 1.175 21 A CA 1.367 53.403 52.037 -0.002 0.000 0.628 21 A CB -0.562 18.437 19.000 -0.001 0.000 0.814 21 A HN 0.289 nan 8.150 nan 0.000 0.444 22 M N -0.106 119.492 119.600 -0.003 0.000 2.065 22 M HA -0.164 4.316 4.480 0.000 0.000 0.259 22 M C 2.166 178.463 176.300 -0.004 0.000 1.071 22 M CA 2.195 57.492 55.300 -0.004 0.000 1.109 22 M CB -0.676 31.921 32.600 -0.005 0.000 1.313 22 M HN 0.441 nan 8.290 nan 0.000 0.408 23 V N -2.457 117.455 119.914 -0.003 0.000 3.141 23 V HA -0.117 4.003 4.120 0.000 0.000 0.265 23 V C 1.570 177.663 176.094 -0.003 0.000 1.126 23 V CA 1.411 63.709 62.300 -0.003 0.000 1.141 23 V CB -0.968 30.853 31.823 -0.002 0.000 0.743 23 V HN 0.408 nan 8.190 nan 0.000 0.492 24 K N 0.338 120.737 120.400 -0.003 0.000 2.361 24 K HA 0.454 4.774 4.320 0.000 0.000 0.194 24 K C 2.083 178.681 176.600 -0.003 0.000 1.032 24 K CA 0.770 57.055 56.287 -0.002 0.000 1.048 24 K CB 0.311 32.810 32.500 -0.002 0.000 0.842 24 K HN 0.540 nan 8.250 nan 0.000 0.526 25 A N 0.998 123.816 122.820 -0.004 0.000 1.997 25 A HA 0.398 4.718 4.320 0.000 0.000 0.212 25 A C 0.851 178.432 177.584 -0.005 0.000 1.178 25 A CA 0.786 52.820 52.037 -0.004 0.000 0.698 25 A CB 0.265 19.262 19.000 -0.005 0.000 0.842 25 A HN 0.218 nan 8.150 nan 0.000 0.458 26 A N -1.386 121.430 122.820 -0.006 0.000 2.568 26 A HA 0.671 4.991 4.320 0.000 0.000 0.291 26 A C -0.415 177.165 177.584 -0.006 0.000 1.159 26 A CA -0.686 51.347 52.037 -0.007 0.000 0.679 26 A CB 0.381 19.376 19.000 -0.009 0.000 1.285 26 A HN 0.133 nan 8.150 nan 0.000 0.428 27 R N 0.607 121.103 120.500 -0.007 0.000 2.878 27 R HA 0.383 4.723 4.340 0.000 0.000 0.239 27 R C -0.527 175.769 176.300 -0.007 0.000 1.515 27 R CA 0.225 56.322 56.100 -0.006 0.000 1.210 27 R CB -0.797 29.500 30.300 -0.006 0.000 1.209 27 R HN 0.720 nan 8.270 nan 0.000 0.610 28 V N -0.380 119.530 119.914 -0.007 0.000 3.001 28 V HA 0.622 4.742 4.120 0.000 0.000 0.314 28 V C -0.951 175.140 176.094 -0.005 0.000 1.099 28 V CA -1.285 61.010 62.300 -0.007 0.000 0.989 28 V CB 2.238 34.055 31.823 -0.010 0.000 1.040 28 V HN 0.246 nan 8.190 nan 0.000 0.434 29 K N 2.344 122.742 120.400 -0.004 0.000 2.274 29 K HA 0.638 4.958 4.320 0.000 0.000 0.262 29 K C -1.050 175.549 176.600 -0.001 0.000 0.961 29 K CA -0.792 55.494 56.287 -0.002 0.000 0.833 29 K CB 1.476 33.975 32.500 -0.000 0.000 1.102 29 K HN 0.862 nan 8.250 nan 0.000 0.436 30 L N 6.799 128.023 121.223 0.000 0.000 2.407 30 L HA 0.133 4.473 4.340 0.000 0.000 0.282 30 L C 0.507 177.380 176.870 0.005 0.000 1.110 30 L CA 0.404 55.245 54.840 0.002 0.000 0.863 30 L CB 0.567 42.627 42.059 0.002 0.000 1.207 30 L HN 0.684 nan 8.230 nan 0.000 0.454 31 V N 2.227 122.145 119.914 0.007 0.000 3.263 31 V HA 0.661 4.781 4.120 0.000 0.000 0.248 31 V C 0.759 176.862 176.094 0.016 0.000 1.145 31 V CA 0.737 63.044 62.300 0.011 0.000 1.107 31 V CB -0.209 31.622 31.823 0.013 0.000 0.797 31 V HN 0.751 nan 8.190 nan 0.000 0.467 32 G N -0.819 107.990 108.800 0.016 0.000 2.698 32 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 32 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 32 G C -1.975 172.936 174.900 0.018 0.000 1.437 32 G CA -0.378 44.735 45.100 0.021 0.000 0.852 32 G HN 0.251 nan 8.290 nan 0.000 0.499 33 V N 1.388 121.314 119.914 0.020 0.000 2.638 33 V HA 0.660 4.780 4.120 0.000 0.000 0.306 33 V C -0.636 175.472 176.094 0.024 0.000 1.052 33 V CA -0.909 61.402 62.300 0.018 0.000 0.885 33 V CB 1.997 33.827 31.823 0.013 0.000 0.999 33 V HN 0.634 nan 8.190 nan 0.000 0.424 34 K N 3.345 123.760 120.400 0.026 0.000 2.371 34 K HA 0.635 4.955 4.320 0.000 0.000 0.251 34 K C -1.129 175.487 176.600 0.027 0.000 0.934 34 K CA -0.614 55.694 56.287 0.035 0.000 0.798 34 K CB 2.549 35.080 32.500 0.053 0.000 1.204 34 K HN 0.732 nan 8.250 nan 0.000 0.427 35 Q N 2.544 122.360 119.800 0.027 0.000 2.342 35 Q HA 0.463 4.803 4.340 0.000 0.000 0.267 35 Q C 0.722 176.737 176.000 0.027 0.000 1.038 35 Q CA -0.409 55.407 55.803 0.022 0.000 0.832 35 Q CB 2.004 30.752 28.738 0.017 0.000 1.323 35 Q HN 0.642 nan 8.270 nan 0.000 0.448 36 I N -2.041 118.543 120.570 0.024 0.000 4.102 36 I HA 0.553 4.723 4.170 0.000 0.000 0.325 36 I C 0.427 176.555 176.117 0.020 0.000 1.471 36 I CA -0.253 61.063 61.300 0.027 0.000 1.133 36 I CB 0.503 38.523 38.000 0.033 0.000 1.184 36 I HN 0.715 nan 8.210 nan 0.000 0.451 37 G N 1.111 109.920 108.800 0.015 0.000 2.756 37 G HA2 0.144 4.104 3.960 0.000 0.000 0.678 37 G HA3 0.144 4.104 3.960 0.000 0.000 0.678 37 G C 0.613 175.519 174.900 0.009 0.000 1.349 37 G CA -0.241 44.866 45.100 0.012 0.000 0.847 37 G HN 1.455 nan 8.290 nan 0.000 0.548 38 G N -1.203 107.601 108.800 0.007 0.000 2.187 38 G HA2 0.326 4.286 3.960 0.000 0.000 0.261 38 G HA3 0.326 4.286 3.960 0.000 0.000 0.261 38 G C 2.023 176.926 174.900 0.005 0.000 1.000 38 G CA 1.160 46.264 45.100 0.006 0.000 0.718 38 G HN 3.140 nan 8.290 nan 0.000 0.519 39 G N -1.827 106.976 108.800 0.006 0.000 2.159 39 G HA2 -0.228 3.733 3.960 0.000 0.000 0.256 39 G HA3 -0.228 3.733 3.960 0.000 0.000 0.256 39 G C 0.356 175.259 174.900 0.005 0.000 0.977 39 G CA 0.476 45.579 45.100 0.005 0.000 0.652 39 G HN 1.316 nan 8.290 nan 0.000 0.531 40 L N 0.977 122.204 121.223 0.006 0.000 2.276 40 L HA 0.579 4.919 4.340 0.000 0.000 0.286 40 L C 0.817 177.691 176.870 0.007 0.000 1.061 40 L CA -0.652 54.191 54.840 0.005 0.000 0.807 40 L CB 1.060 43.122 42.059 0.005 0.000 1.177 40 L HN 0.431 nan 8.230 nan 0.000 0.429 41 C N 0.255 119.558 119.300 0.005 0.000 2.797 41 C HA 0.817 5.277 4.460 0.000 0.000 0.306 41 C C -0.084 174.908 174.990 0.003 0.000 1.207 41 C CA -0.778 58.244 59.018 0.007 0.000 1.507 41 C CB 1.444 29.189 27.740 0.008 0.000 2.028 41 C HN 0.730 nan 8.230 nan 0.000 0.475 42 T N 1.618 116.175 114.554 0.004 0.000 2.848 42 T HA 0.767 5.117 4.350 0.000 0.000 0.285 42 T C -0.241 174.460 174.700 0.001 0.000 0.995 42 T CA -0.023 62.076 62.100 -0.002 0.000 0.970 42 T CB 1.602 70.464 68.868 -0.010 0.000 0.976 42 T HN 1.225 nan 8.240 nan 0.000 0.441 43 A N 3.692 126.511 122.820 -0.002 0.000 2.330 43 A HA 0.892 5.212 4.320 0.000 0.000 0.327 43 A C -0.633 176.948 177.584 -0.005 0.000 1.155 43 A CA -0.774 51.263 52.037 -0.000 0.000 0.803 43 A CB 0.794 19.794 19.000 0.000 0.000 1.208 43 A HN 0.817 nan 8.150 nan 0.000 0.477 44 M N 2.462 122.060 119.600 -0.003 0.000 2.253 44 M HA 0.504 4.984 4.480 0.000 0.000 0.314 44 M C -0.478 175.820 176.300 -0.004 0.000 1.019 44 M CA -0.668 54.628 55.300 -0.007 0.000 0.932 44 M CB 2.162 34.760 32.600 -0.003 0.000 1.606 44 M HN 0.664 nan 8.290 nan 0.000 0.430 45 V N 0.415 120.324 119.914 -0.009 0.000 2.960 45 V HA 0.812 4.932 4.120 0.000 0.000 0.315 45 V C -0.822 175.265 176.094 -0.011 0.000 1.087 45 V CA -0.875 61.420 62.300 -0.008 0.000 0.982 45 V CB 2.122 33.939 31.823 -0.010 0.000 1.039 45 V HN 0.794 nan 8.190 nan 0.000 0.437 46 R N 1.540 122.036 120.500 -0.008 0.000 2.740 46 R HA 0.948 5.288 4.340 0.000 0.000 0.282 46 R C 0.100 176.394 176.300 -0.010 0.000 0.969 46 R CA 0.024 56.119 56.100 -0.009 0.000 0.918 46 R CB 1.625 31.923 30.300 -0.003 0.000 1.175 46 R HN 1.482 nan 8.270 nan 0.000 0.464 47 G N 0.725 109.517 108.800 -0.013 0.000 2.325 47 G HA2 0.160 4.120 3.960 0.000 0.000 0.295 47 G HA3 0.160 4.120 3.960 0.000 0.000 0.295 47 G C -1.637 173.254 174.900 -0.016 0.000 1.274 47 G CA -0.686 44.406 45.100 -0.013 0.000 0.857 47 G HN 0.540 nan 8.290 nan 0.000 0.499 48 D N -0.686 119.705 120.400 -0.015 0.000 2.377 48 D HA 0.364 5.004 4.640 0.000 0.000 0.245 48 D C 1.803 178.090 176.300 -0.022 0.000 1.196 48 D CA 0.080 54.070 54.000 -0.017 0.000 0.962 48 D CB 0.803 41.595 40.800 -0.013 0.000 1.127 48 D HN 0.373 nan 8.370 nan 0.000 0.471 49 V N 0.830 120.730 119.914 -0.024 0.000 2.255 49 V HA -0.253 3.868 4.120 0.000 0.000 0.247 49 V C 2.591 178.668 176.094 -0.029 0.000 1.051 49 V CA 2.614 64.895 62.300 -0.031 0.000 1.018 49 V CB -1.404 30.401 31.823 -0.030 0.000 0.641 49 V HN 0.785 nan 8.190 nan 0.000 0.445 50 A N 0.079 122.886 122.820 -0.022 0.000 1.940 50 A HA -0.137 4.183 4.320 0.000 0.000 0.219 50 A C 2.423 179.996 177.584 -0.018 0.000 1.176 50 A CA 2.354 54.380 52.037 -0.018 0.000 0.631 50 A CB -0.817 18.175 19.000 -0.013 0.000 0.814 50 A HN 0.611 nan 8.150 nan 0.000 0.446 51 A N -0.951 121.858 122.820 -0.018 0.000 1.873 51 A HA -0.157 4.163 4.320 0.000 0.000 0.215 51 A C 2.299 179.872 177.584 -0.020 0.000 1.186 51 A CA 1.635 53.662 52.037 -0.016 0.000 0.616 51 A CB -1.315 17.676 19.000 -0.014 0.000 0.823 51 A HN 0.620 nan 8.150 nan 0.000 0.442 52 C N -0.464 118.821 119.300 -0.026 0.000 2.422 52 C HA -0.055 4.405 4.460 0.000 0.000 0.279 52 C C 2.690 177.658 174.990 -0.036 0.000 1.305 52 C CA 1.216 60.214 59.018 -0.033 0.000 1.757 52 C CB -0.848 26.865 27.740 -0.046 0.000 1.962 52 C HN 0.585 nan 8.230 nan 0.000 0.499 53 K N 1.406 121.785 120.400 -0.035 0.000 2.001 53 K HA -0.072 4.249 4.320 0.000 0.000 0.208 53 K C 2.257 178.845 176.600 -0.020 0.000 1.048 53 K CA 1.739 58.007 56.287 -0.032 0.000 0.932 53 K CB -0.491 31.991 32.500 -0.029 0.000 0.715 53 K HN 0.401 nan 8.250 nan 0.000 0.437 54 A N 1.315 124.125 122.820 -0.017 0.000 1.865 54 A HA -0.153 4.167 4.320 0.000 0.000 0.217 54 A C 2.399 179.976 177.584 -0.011 0.000 1.191 54 A CA 2.401 54.431 52.037 -0.012 0.000 0.623 54 A CB -0.906 18.088 19.000 -0.010 0.000 0.826 54 A HN 0.445 nan 8.150 nan 0.000 0.444 55 A N -0.290 122.523 122.820 -0.012 0.000 1.859 55 A HA -0.201 4.120 4.320 0.000 0.000 0.217 55 A C 2.501 180.079 177.584 -0.010 0.000 1.198 55 A CA 3.197 55.227 52.037 -0.011 0.000 0.629 55 A CB -1.638 17.354 19.000 -0.013 0.000 0.830 55 A HN 0.865 nan 8.150 nan 0.000 0.446 56 T N -2.532 112.014 114.554 -0.013 0.000 2.821 56 T HA -0.125 4.225 4.350 0.000 0.000 0.267 56 T C 1.388 176.085 174.700 -0.004 0.000 1.046 56 T CA 1.472 63.566 62.100 -0.009 0.000 1.139 56 T CB -0.506 68.353 68.868 -0.014 0.000 0.871 56 T HN 0.364 nan 8.240 nan 0.000 0.454 57 D N 2.236 122.633 120.400 -0.005 0.000 2.092 57 D HA -0.017 4.623 4.640 0.000 0.000 0.193 57 D C 2.534 178.833 176.300 -0.002 0.000 0.994 57 D CA 1.679 55.678 54.000 -0.002 0.000 0.828 57 D CB -0.813 39.985 40.800 -0.003 0.000 0.963 57 D HN 0.548 nan 8.370 nan 0.000 0.450 58 A N 0.761 123.579 122.820 -0.003 0.000 1.865 58 A HA -0.078 4.242 4.320 0.000 0.000 0.217 58 A C 2.425 180.008 177.584 -0.002 0.000 1.191 58 A CA 2.402 54.438 52.037 -0.002 0.000 0.623 58 A CB -1.259 17.739 19.000 -0.003 0.000 0.826 58 A HN 0.316 nan 8.150 nan 0.000 0.444 59 G N -0.662 108.137 108.800 -0.002 0.000 2.442 59 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 59 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 59 G C 1.709 176.610 174.900 0.000 0.000 1.141 59 G CA 1.596 46.695 45.100 -0.001 0.000 0.763 59 G HN 0.849 nan 8.290 nan 0.000 0.554 60 A N 1.049 123.870 122.820 0.001 0.000 1.898 60 A HA 0.348 4.668 4.320 0.000 0.000 0.216 60 A C 2.820 180.405 177.584 0.002 0.000 1.181 60 A CA 2.089 54.128 52.037 0.003 0.000 0.620 60 A CB -0.743 18.260 19.000 0.005 0.000 0.819 60 A HN 0.754 nan 8.150 nan 0.000 0.442 61 A N -0.018 122.803 122.820 0.001 0.000 1.877 61 A HA 0.152 4.472 4.320 0.000 0.000 0.216 61 A C 2.512 180.096 177.584 0.001 0.000 1.186 61 A CA 2.148 54.185 52.037 0.001 0.000 0.620 61 A CB -1.036 17.964 19.000 0.000 0.000 0.822 61 A HN 1.022 nan 8.150 nan 0.000 0.443 62 A N -0.127 122.693 122.820 0.000 0.000 1.877 62 A HA 0.167 4.487 4.320 0.000 0.000 0.216 62 A C 2.532 180.116 177.584 0.000 0.000 1.186 62 A CA 2.130 54.167 52.037 0.000 0.000 0.620 62 A CB -1.124 17.875 19.000 -0.000 0.000 0.822 62 A HN 1.114 nan 8.150 nan 0.000 0.443 63 A N -0.711 122.109 122.820 0.001 0.000 1.917 63 A HA -0.258 4.062 4.320 0.000 0.000 0.219 63 A C 2.063 179.648 177.584 0.001 0.000 1.182 63 A CA 1.818 53.855 52.037 0.001 0.000 0.633 63 A CB -0.559 18.442 19.000 0.001 0.000 0.819 63 A HN 0.666 nan 8.150 nan 0.000 0.448 64 Q N -1.398 118.402 119.800 0.001 0.000 2.425 64 Q HA 0.082 4.422 4.340 0.000 0.000 0.204 64 Q C 1.973 177.973 176.000 0.000 0.000 0.933 64 Q CA 0.062 55.865 55.803 0.001 0.000 0.939 64 Q CB 0.110 28.848 28.738 0.001 0.000 1.044 64 Q HN 0.594 nan 8.270 nan 0.000 0.513 65 R N 0.470 120.970 120.500 0.000 0.000 2.189 65 R HA -0.012 4.328 4.340 0.000 0.000 0.218 65 R C 2.004 178.304 176.300 0.000 0.000 1.074 65 R CA 1.097 57.197 56.100 0.000 0.000 0.991 65 R CB 0.145 30.446 30.300 0.000 0.000 0.883 65 R HN 0.367 nan 8.270 nan 0.000 0.457 66 I N -5.570 115.000 120.570 0.000 0.000 4.526 66 I HA 0.415 4.585 4.170 0.000 0.000 0.330 66 I C 0.577 176.694 176.117 0.001 0.000 1.323 66 I CA -0.192 61.108 61.300 0.001 0.000 1.218 66 I CB 1.218 39.218 38.000 0.001 0.000 1.233 66 I HN -0.024 nan 8.210 nan 0.000 0.430 67 G N 1.013 109.814 108.800 0.000 0.000 2.731 67 G HA2 0.331 4.291 3.960 0.000 0.000 0.309 67 G HA3 0.331 4.291 3.960 0.000 0.000 0.309 67 G C -1.844 173.056 174.900 0.000 0.000 1.273 67 G CA -0.461 44.639 45.100 0.000 0.000 0.798 67 G HN 0.131 nan 8.290 nan 0.000 0.509 68 E N -0.096 120.104 120.200 0.000 0.000 2.134 68 E HA 0.455 4.805 4.350 0.000 0.000 0.278 68 E C -1.112 175.488 176.600 -0.001 0.000 0.959 68 E CA -0.653 55.747 56.400 -0.000 0.000 0.783 68 E CB 1.453 31.152 29.700 -0.001 0.000 1.095 68 E HN 0.307 nan 8.360 nan 0.000 0.399 69 L N 6.184 127.406 121.223 -0.001 0.000 2.290 69 L HA 0.129 4.469 4.340 0.000 0.000 0.284 69 L C 0.599 177.467 176.870 -0.002 0.000 1.078 69 L CA 0.247 55.087 54.840 -0.001 0.000 0.815 69 L CB 1.495 43.554 42.059 0.000 0.000 1.162 69 L HN 0.592 nan 8.230 nan 0.000 0.435 70 V N 1.489 121.401 119.914 -0.004 0.000 2.581 70 V HA 0.429 4.549 4.120 0.000 0.000 0.240 70 V C 0.627 176.715 176.094 -0.010 0.000 1.054 70 V CA 0.917 63.212 62.300 -0.007 0.000 1.076 70 V CB 0.314 32.132 31.823 -0.008 0.000 0.748 70 V HN 0.735 nan 8.190 nan 0.000 0.474 71 S N -0.787 114.908 115.700 -0.007 0.000 2.536 71 S HA 0.748 5.218 4.470 0.000 0.000 0.271 71 S C -1.297 173.309 174.600 0.010 0.000 1.134 71 S CA -0.040 58.156 58.200 -0.007 0.000 0.897 71 S CB 2.171 65.358 63.200 -0.021 0.000 1.094 71 S HN 0.721 nan 8.310 nan 0.000 0.473 72 V N 3.185 123.116 119.914 0.028 0.000 2.760 72 V HA 0.857 4.977 4.120 0.000 0.000 0.309 72 V C -1.818 174.354 176.094 0.130 0.000 1.077 72 V CA -0.176 62.156 62.300 0.053 0.000 0.910 72 V CB 2.065 33.907 31.823 0.032 0.000 1.008 72 V HN 1.051 nan 8.190 nan 0.000 0.424 73 H N 2.753 121.807 119.070 -0.026 0.000 3.094 73 H HA 0.693 5.249 4.556 0.000 0.000 0.346 73 H C -1.885 173.427 175.328 -0.026 0.000 1.238 73 H CA -0.209 55.823 56.048 -0.027 0.000 1.209 73 H CB 2.159 31.900 29.762 -0.035 0.000 1.911 73 H HN 0.557 nan 8.280 nan 0.000 0.540 74 V N 5.488 125.065 119.914 -0.561 0.000 2.495 74 V HA 0.389 4.510 4.120 0.000 0.000 0.298 74 V C 0.162 175.858 176.094 -0.664 0.000 1.031 74 V CA -0.637 61.388 62.300 -0.458 0.000 0.871 74 V CB 1.553 33.233 31.823 -0.237 0.000 0.988 74 V HN 0.609 nan 8.190 nan 0.000 0.432 75 I N 6.881 127.249 120.570 -0.338 0.000 2.337 75 I HA 0.273 4.443 4.170 0.000 0.000 0.285 75 I C -1.587 174.470 176.117 -0.099 0.000 1.041 75 I CA -1.772 59.423 61.300 -0.175 0.000 1.199 75 I CB 1.944 39.912 38.000 -0.053 0.000 1.370 75 I HN 0.457 nan 8.210 nan 0.000 0.470 76 P HA -0.089 nan 4.420 nan 0.000 0.216 76 P C 0.159 177.443 177.300 -0.026 0.000 1.150 76 P CA 1.316 64.386 63.100 -0.051 0.000 0.837 76 P CB 0.198 31.875 31.700 -0.037 0.000 0.786 77 R N -0.967 119.527 120.500 -0.010 0.000 2.718 77 R HA 0.255 4.595 4.340 0.000 0.000 0.266 77 R C -2.571 173.744 176.300 0.025 0.000 1.776 77 R CA -1.419 54.684 56.100 0.003 0.000 1.567 77 R CB 1.049 31.352 30.300 0.006 0.000 1.336 77 R HN 0.133 nan 8.270 nan 0.000 0.619 78 P HA -0.042 nan 4.420 nan 0.000 0.271 78 P C -0.577 176.774 177.300 0.084 0.000 1.216 78 P CA -0.060 63.078 63.100 0.063 0.000 0.776 78 P CB 0.735 32.466 31.700 0.051 0.000 0.881 79 H N 1.408 120.501 119.070 0.037 0.000 2.790 79 H HA 0.034 4.590 4.556 0.000 0.000 0.358 79 H C 1.744 177.098 175.328 0.044 0.000 1.103 79 H CA 1.030 57.101 56.048 0.038 0.000 1.426 79 H CB 0.972 30.761 29.762 0.044 0.000 1.424 79 H HN 0.606 nan 8.280 nan 0.000 0.599 80 G N 3.377 112.003 108.800 -0.290 0.000 2.442 80 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 80 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 80 G C 1.166 176.126 174.900 0.100 0.000 1.141 80 G CA 0.792 45.837 45.100 -0.091 0.000 0.763 80 G HN 0.622 nan 8.290 nan 0.000 0.554 81 D N 0.036 120.637 120.400 0.336 0.000 2.221 81 D HA -0.082 4.558 4.640 0.000 0.000 0.204 81 D C 2.360 178.767 176.300 0.178 0.000 0.982 81 D CA 0.300 54.454 54.000 0.257 0.000 0.857 81 D CB -0.127 40.829 40.800 0.261 0.000 0.934 81 D HN 0.151 nan 8.370 nan 0.000 0.475 82 L N 0.729 122.094 121.223 0.236 0.000 2.083 82 L HA -0.119 4.221 4.340 0.000 0.000 0.209 82 L C 2.083 179.098 176.870 0.242 0.000 1.083 82 L CA 1.475 56.496 54.840 0.301 0.000 0.752 82 L CB -0.689 41.545 42.059 0.292 0.000 0.899 82 L HN 0.089 nan 8.230 nan 0.000 0.433 83 E N -0.559 119.730 120.200 0.148 0.000 2.204 83 E HA -0.212 4.138 4.350 0.000 0.000 0.194 83 E C 1.894 178.529 176.600 0.058 0.000 0.989 83 E CA 1.062 57.523 56.400 0.101 0.000 0.824 83 E CB 0.107 29.845 29.700 0.063 0.000 0.756 83 E HN 0.669 nan 8.360 nan 0.000 0.477 84 E N -0.321 119.899 120.200 0.033 0.000 2.299 84 E HA -0.056 4.294 4.350 0.000 0.000 0.193 84 E C 1.749 178.309 176.600 -0.066 0.000 0.998 84 E CA 0.634 57.029 56.400 -0.009 0.000 0.851 84 E CB 0.343 30.039 29.700 -0.006 0.000 0.795 84 E HN 0.070 nan 8.360 nan 0.000 0.492 85 V N -0.128 119.704 119.914 -0.137 0.000 3.570 85 V HA 0.208 4.328 4.120 0.000 0.000 0.257 85 V C -0.127 175.655 176.094 -0.521 0.000 1.272 85 V CA 0.310 62.394 62.300 -0.360 0.000 1.079 85 V CB 0.172 31.697 31.823 -0.496 0.000 0.829 85 V HN 0.084 nan 8.190 nan 0.000 0.454 86 F N 0.860 120.822 119.950 0.020 0.000 2.561 86 F HA 0.514 5.040 4.527 -0.000 0.000 0.321 86 F C -2.086 173.724 175.800 0.016 0.000 1.065 86 F CA -2.290 55.721 58.000 0.018 0.000 0.934 86 F CB 1.653 40.666 39.000 0.022 0.000 1.215 86 F HN -0.178 nan 8.300 nan 0.000 0.471 87 P HA 0.130 nan 4.420 nan 0.000 0.218 87 P C 0.339 177.697 177.300 0.097 0.000 1.793 87 P CA 0.435 63.608 63.100 0.122 0.000 0.941 87 P CB -0.598 31.159 31.700 0.095 0.000 1.919 88 I N -3.681 116.953 120.570 0.107 0.000 4.018 88 I HA 0.403 4.573 4.170 0.000 0.000 0.337 88 I C 0.690 176.836 176.117 0.048 0.000 1.327 88 I CA -0.374 60.967 61.300 0.068 0.000 1.100 88 I CB 0.417 38.459 38.000 0.070 0.000 1.025 88 I HN -0.137 nan 8.210 nan 0.000 0.396 89 G N 1.411 110.240 108.800 0.049 0.000 0.000 89 G HA2 0.642 4.602 3.960 0.000 0.000 0.000 89 G HA3 0.642 4.602 3.960 0.000 0.000 0.000 89 G C -0.689 174.225 174.900 0.024 0.000 0.000 89 G CA -0.557 44.563 45.100 0.033 0.000 0.000 89 G HN 0.119 nan 8.290 nan 0.000 0.000 90 L N 0.000 121.233 121.223 0.017 0.000 2.949 90 L HA 0.000 4.340 4.340 0.000 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