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 3i8i_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.334 176.300 0.057 0.000 0.893 2 R CA 0.000 56.121 56.100 0.035 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 V N 3.385 123.347 119.914 0.079 0.000 5.406 3 V HA -0.316 3.804 4.120 0.000 0.000 0.323 3 V C 1.189 177.376 176.094 0.155 0.000 0.668 3 V CA 1.212 63.603 62.300 0.153 0.000 1.227 3 V CB -1.052 30.867 31.823 0.159 0.000 1.455 3 V HN 0.646 nan 8.190 nan 0.000 0.456 4 K N 2.574 123.073 120.400 0.165 0.000 2.009 4 K HA 0.051 4.371 4.320 0.000 0.000 0.210 4 K C 0.992 177.680 176.600 0.146 0.000 1.049 4 K CA 1.477 57.844 56.287 0.134 0.000 0.929 4 K CB -0.121 32.450 32.500 0.118 0.000 0.714 4 K HN 0.834 nan 8.250 nan 0.000 0.440 5 M N 1.624 121.371 119.600 0.245 0.000 4.047 5 M HA -0.158 4.322 4.480 0.000 0.000 0.157 5 M C 0.460 176.863 176.300 0.172 0.000 1.532 5 M CA 0.682 56.082 55.300 0.167 0.000 1.097 5 M CB -0.532 32.013 32.600 -0.092 0.000 1.346 5 M HN 0.493 nan 8.290 nan 0.000 0.190 6 H N 1.806 120.880 119.070 0.007 0.000 2.567 6 H HA 0.534 5.090 4.556 0.000 0.000 0.294 6 H C -0.191 175.127 175.328 -0.018 0.000 1.050 6 H CA 0.372 56.424 56.048 0.007 0.000 1.168 6 H CB -0.547 29.234 29.762 0.031 0.000 1.422 6 H HN 0.496 nan 8.280 nan 0.000 0.562 7 V N -2.064 117.708 119.914 -0.237 0.000 2.891 7 V HA 0.479 4.599 4.120 0.000 0.000 0.304 7 V C -0.568 175.437 176.094 -0.150 0.000 1.171 7 V CA -1.234 60.923 62.300 -0.238 0.000 0.943 7 V CB 2.607 34.206 31.823 -0.374 0.000 1.037 7 V HN 0.071 nan 8.190 nan 0.000 0.427 8 K N 1.619 121.957 120.400 -0.104 0.000 2.267 8 K HA 0.583 4.903 4.320 0.000 0.000 0.236 8 K C 0.547 177.102 176.600 -0.076 0.000 1.030 8 K CA -0.970 55.271 56.287 -0.076 0.000 0.930 8 K CB 1.796 34.266 32.500 -0.050 0.000 1.182 8 K HN 0.611 nan 8.250 nan 0.000 0.474 9 K N 0.638 121.002 120.400 -0.060 0.000 1.985 9 K HA -0.140 4.180 4.320 0.000 0.000 0.210 9 K C 2.080 178.651 176.600 -0.047 0.000 1.047 9 K CA 1.847 58.102 56.287 -0.054 0.000 0.932 9 K CB -0.612 31.863 32.500 -0.042 0.000 0.716 9 K HN 0.854 nan 8.250 nan 0.000 0.439 10 G N 2.015 110.792 108.800 -0.038 0.000 2.529 10 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 10 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 10 G C 0.144 175.021 174.900 -0.037 0.000 1.177 10 G CA 0.867 45.947 45.100 -0.032 0.000 0.773 10 G HN 0.327 nan 8.290 nan 0.000 0.573 11 D N 0.420 120.794 120.400 -0.043 0.000 2.949 11 D HA 0.057 4.697 4.640 0.000 0.000 0.208 11 D C 0.261 176.534 176.300 -0.046 0.000 1.104 11 D CA 0.912 54.883 54.000 -0.047 0.000 0.801 11 D CB 0.283 41.042 40.800 -0.067 0.000 1.182 11 D HN 0.133 nan 8.370 nan 0.000 0.517 12 T N 1.231 115.763 114.554 -0.037 0.000 2.772 12 T HA 0.549 4.899 4.350 0.000 0.000 0.288 12 T C 0.044 174.726 174.700 -0.031 0.000 0.994 12 T CA -0.865 61.217 62.100 -0.031 0.000 0.951 12 T CB 0.949 69.805 68.868 -0.020 0.000 0.933 12 T HN 0.274 nan 8.240 nan 0.000 0.447 13 V N 1.981 121.873 119.914 -0.035 0.000 3.113 13 V HA 0.843 4.963 4.120 0.000 0.000 0.316 13 V C -0.706 175.380 176.094 -0.013 0.000 1.125 13 V CA -1.364 60.919 62.300 -0.029 0.000 1.026 13 V CB 1.960 33.752 31.823 -0.052 0.000 1.080 13 V HN 0.859 nan 8.190 nan 0.000 0.444 14 L N 2.113 123.338 121.223 0.004 0.000 2.329 14 L HA 0.749 5.089 4.340 0.000 0.000 0.279 14 L C -0.672 176.215 176.870 0.029 0.000 1.014 14 L CA -0.722 54.128 54.840 0.017 0.000 0.814 14 L CB 1.941 44.014 42.059 0.024 0.000 1.257 14 L HN 0.660 nan 8.230 nan 0.000 0.424 15 V N 5.873 125.809 119.914 0.035 0.000 2.405 15 V HA 0.186 4.306 4.120 0.000 0.000 0.264 15 V C 1.213 177.344 176.094 0.063 0.000 1.048 15 V CA 0.584 62.917 62.300 0.055 0.000 0.966 15 V CB 0.698 32.567 31.823 0.076 0.000 1.015 15 V HN 0.998 nan 8.190 nan 0.000 0.477 16 A N 4.456 127.314 122.820 0.062 0.000 2.178 16 A HA 0.312 4.632 4.320 0.000 0.000 0.211 16 A C 1.024 178.636 177.584 0.047 0.000 1.157 16 A CA 0.764 52.833 52.037 0.053 0.000 0.780 16 A CB 0.042 19.074 19.000 0.053 0.000 0.828 16 A HN 0.919 nan 8.150 nan 0.000 0.476 17 S N -2.768 112.966 115.700 0.056 0.000 2.579 17 S HA 0.670 5.140 4.470 0.000 0.000 0.272 17 S C -0.067 174.568 174.600 0.059 0.000 1.141 17 S CA 0.013 58.240 58.200 0.044 0.000 0.843 17 S CB 1.045 64.262 63.200 0.029 0.000 1.122 17 S HN 2.072 nan 8.310 nan 0.000 0.468 18 G N 1.379 110.201 108.800 0.037 0.000 2.746 18 G HA2 -0.005 3.955 3.960 0.000 0.000 0.685 18 G HA3 -0.005 3.955 3.960 0.000 0.000 0.685 18 G C -0.567 174.335 174.900 0.005 0.000 1.350 18 G CA -0.307 44.811 45.100 0.031 0.000 0.837 18 G HN 1.758 nan 8.290 nan 0.000 0.564 19 K N -0.051 120.302 120.400 -0.078 0.000 2.021 19 K HA 0.528 4.848 4.320 0.000 0.000 0.238 19 K C 0.157 176.494 176.600 -0.439 0.000 1.149 19 K CA 0.676 56.829 56.287 -0.225 0.000 1.105 19 K CB -0.330 31.995 32.500 -0.292 0.000 1.246 19 K HN 0.901 nan 8.250 nan 0.000 0.307 20 Y N -0.405 119.897 120.300 0.004 0.000 3.292 20 Y HA -0.051 4.499 4.550 0.000 0.000 0.361 20 Y C -0.083 175.821 175.900 0.006 0.000 0.968 20 Y CA -0.847 57.255 58.100 0.005 0.000 1.004 20 Y CB 0.070 38.534 38.460 0.007 0.000 1.333 20 Y HN 0.476 nan 8.280 nan 0.000 0.478 21 K N 1.425 121.898 120.400 0.123 0.000 2.524 21 K HA 0.286 4.606 4.320 0.000 0.000 0.279 21 K C 1.275 177.917 176.600 0.070 0.000 0.993 21 K CA 1.859 58.194 56.287 0.080 0.000 1.030 21 K CB 0.309 32.834 32.500 0.042 0.000 0.891 21 K HN 0.489 nan 8.250 nan 0.000 0.488 22 G N 3.433 112.269 108.800 0.061 0.000 2.345 22 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 22 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 22 G C -0.195 174.735 174.900 0.051 0.000 1.058 22 G CA -0.253 44.875 45.100 0.047 0.000 0.632 22 G HN 0.619 nan 8.290 nan 0.000 0.508 23 R N 0.604 121.149 120.500 0.075 0.000 2.638 23 R HA 0.387 4.727 4.340 0.000 0.000 0.268 23 R C 0.024 176.341 176.300 0.029 0.000 1.006 23 R CA 0.387 56.523 56.100 0.060 0.000 1.088 23 R CB 0.595 30.944 30.300 0.082 0.000 0.950 23 R HN 0.390 nan 8.270 nan 0.000 0.419 24 V N 1.275 121.197 119.914 0.013 0.000 2.604 24 V HA 0.755 4.875 4.120 0.000 0.000 0.305 24 V C 0.641 176.727 176.094 -0.014 0.000 1.043 24 V CA -0.513 61.787 62.300 0.001 0.000 0.888 24 V CB 2.070 33.895 31.823 0.003 0.000 0.995 24 V HN 0.976 nan 8.190 nan 0.000 0.429 25 G N 2.862 111.647 108.800 -0.024 0.000 2.687 25 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 25 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 25 G C -1.759 173.119 174.900 -0.038 0.000 1.420 25 G CA -0.850 44.229 45.100 -0.035 0.000 0.796 25 G HN 0.535 nan 8.290 nan 0.000 0.485 26 K N 0.693 121.069 120.400 -0.041 0.000 2.263 26 K HA 0.490 4.810 4.320 0.000 0.000 0.272 26 K C 0.295 176.864 176.600 -0.051 0.000 1.033 26 K CA -0.573 55.689 56.287 -0.041 0.000 0.884 26 K CB 1.348 33.828 32.500 -0.034 0.000 1.107 26 K HN 0.713 nan 8.250 nan 0.000 0.460 27 V N 3.714 123.592 119.914 -0.060 0.000 2.540 27 V HA 0.074 4.194 4.120 0.000 0.000 0.297 27 V C 0.508 176.566 176.094 -0.059 0.000 1.024 27 V CA 0.410 62.669 62.300 -0.069 0.000 1.105 27 V CB 0.568 32.338 31.823 -0.087 0.000 0.938 27 V HN 0.951 nan 8.190 nan 0.000 0.482 28 K N 2.947 123.313 120.400 -0.057 0.000 2.353 28 K HA 0.470 4.790 4.320 0.000 0.000 0.195 28 K C 0.332 176.904 176.600 -0.046 0.000 1.031 28 K CA 0.020 56.279 56.287 -0.046 0.000 1.079 28 K CB 0.701 33.177 32.500 -0.041 0.000 0.857 28 K HN 0.789 nan 8.250 nan 0.000 0.535 29 E N 0.583 120.750 120.200 -0.056 0.000 2.431 29 E HA 0.206 4.556 4.350 0.000 0.000 0.287 29 E C -1.805 174.752 176.600 -0.073 0.000 1.032 29 E CA -0.634 55.733 56.400 -0.056 0.000 0.839 29 E CB 2.357 32.030 29.700 -0.045 0.000 1.218 29 E HN -0.026 nan 8.360 nan 0.000 0.424 30 V N 3.658 123.526 119.914 -0.077 0.000 2.769 30 V HA 0.551 4.671 4.120 0.000 0.000 0.312 30 V C -0.187 175.854 176.094 -0.088 0.000 1.058 30 V CA -0.749 61.490 62.300 -0.103 0.000 0.952 30 V CB 1.682 33.437 31.823 -0.114 0.000 1.019 30 V HN 0.587 nan 8.190 nan 0.000 0.445 31 L N 4.471 125.630 121.223 -0.107 0.000 2.502 31 L HA 0.306 4.646 4.340 0.000 0.000 0.249 31 L C -1.576 175.245 176.870 -0.081 0.000 1.446 31 L CA -1.169 53.625 54.840 -0.075 0.000 0.887 31 L CB 1.847 43.871 42.059 -0.059 0.000 1.126 31 L HN 0.465 nan 8.230 nan 0.000 0.509 32 P HA -0.288 nan 4.420 nan 0.000 0.217 32 P C 1.250 178.571 177.300 0.035 0.000 1.158 32 P CA 1.786 64.867 63.100 -0.032 0.000 0.887 32 P CB 0.140 31.836 31.700 -0.007 0.000 0.792 33 K N 0.001 120.412 120.400 0.018 0.000 2.015 33 K HA -0.183 4.137 4.320 0.000 0.000 0.216 33 K C 2.191 178.813 176.600 0.036 0.000 1.052 33 K CA 1.402 57.705 56.287 0.027 0.000 0.937 33 K CB -0.768 31.738 32.500 0.010 0.000 0.719 33 K HN -0.018 nan 8.250 nan 0.000 0.446 34 K N -0.212 120.198 120.400 0.016 0.000 2.296 34 K HA -0.083 4.237 4.320 0.000 0.000 0.200 34 K C -0.191 176.427 176.600 0.029 0.000 1.048 34 K CA 0.324 56.617 56.287 0.011 0.000 0.966 34 K CB -0.258 32.236 32.500 -0.011 0.000 0.754 34 K HN 0.403 nan 8.250 nan 0.000 0.466 35 Y N -0.391 119.841 120.300 -0.114 0.000 3.178 35 Y HA -0.344 4.206 4.550 0.000 0.000 0.200 35 Y C -0.742 175.023 175.900 -0.224 0.000 1.427 35 Y CA 0.345 58.349 58.100 -0.161 0.000 1.250 35 Y CB -1.181 37.149 38.460 -0.215 0.000 1.421 35 Y HN 0.125 nan 8.280 nan 0.000 0.506 36 A N 0.560 123.248 122.820 -0.219 0.000 2.574 36 A HA 0.841 5.161 4.320 0.000 0.000 0.297 36 A C -0.764 176.738 177.584 -0.137 0.000 1.062 36 A CA -0.271 51.677 52.037 -0.149 0.000 0.686 36 A CB 1.313 20.277 19.000 -0.061 0.000 1.285 36 A HN 1.273 nan 8.150 nan 0.000 0.403 37 V N -0.219 119.628 119.914 -0.111 0.000 2.960 37 V HA 0.898 5.018 4.120 0.000 0.000 0.315 37 V C -0.268 175.781 176.094 -0.075 0.000 1.087 37 V CA -0.834 61.402 62.300 -0.106 0.000 0.982 37 V CB 1.606 33.348 31.823 -0.135 0.000 1.039 37 V HN 1.195 nan 8.190 nan 0.000 0.437 38 I N 1.244 121.769 120.570 -0.074 0.000 2.404 38 I HA 0.856 5.026 4.170 0.000 0.000 0.293 38 I C -0.413 175.657 176.117 -0.078 0.000 0.992 38 I CA -0.583 60.675 61.300 -0.070 0.000 1.149 38 I CB 1.577 39.543 38.000 -0.057 0.000 1.315 38 I HN 0.473 nan 8.210 nan 0.000 0.446 39 V N 4.310 124.168 119.914 -0.093 0.000 6.976 39 V HA 0.401 4.521 4.120 0.000 0.000 0.265 39 V C 0.749 176.779 176.094 -0.108 0.000 1.690 39 V CA -0.202 62.041 62.300 -0.095 0.000 0.585 39 V CB 0.859 32.622 31.823 -0.100 0.000 1.621 39 V HN 0.821 nan 8.190 nan 0.000 0.353 40 E N 0.364 120.485 120.200 -0.131 0.000 2.601 40 E HA 0.259 4.609 4.350 0.000 0.000 0.219 40 E C 1.072 177.524 176.600 -0.248 0.000 0.964 40 E CA 0.621 56.938 56.400 -0.137 0.000 1.050 40 E CB 0.176 29.824 29.700 -0.087 0.000 1.068 40 E HN 0.595 nan 8.360 nan 0.000 0.496 41 G N 1.903 110.496 108.800 -0.346 0.000 2.609 41 G HA2 -0.048 3.912 3.960 0.000 0.000 0.167 41 G HA3 -0.048 3.912 3.960 0.000 0.000 0.167 41 G C 0.635 174.823 174.900 -1.186 0.000 1.668 41 G CA 0.049 44.700 45.100 -0.749 0.000 0.886 41 G HN 0.085 nan 8.290 nan 0.000 0.378 42 V N 2.544 121.860 119.914 -0.997 0.000 3.098 42 V HA 0.172 4.292 4.120 0.000 0.000 0.298 42 V C 0.158 176.115 176.094 -0.228 0.000 1.200 42 V CA 1.113 63.133 62.300 -0.466 0.000 1.321 42 V CB 0.112 31.900 31.823 -0.058 0.000 0.947 42 V HN 1.037 nan 8.190 nan 0.000 0.513 43 N N 2.997 121.684 118.700 -0.021 0.000 4.455 43 N HA 0.415 5.155 4.740 0.000 0.000 0.204 43 N C -1.520 174.033 175.510 0.072 0.000 1.182 43 N CA -0.672 52.382 53.050 0.008 0.000 0.916 43 N CB 1.548 40.022 38.487 -0.022 0.000 1.543 43 N HN 0.618 nan 8.380 nan 0.000 0.536 44 I N -0.648 119.951 120.570 0.048 0.000 2.836 44 I HA 0.296 4.466 4.170 0.000 0.000 0.298 44 I C -1.185 174.947 176.117 0.025 0.000 1.600 44 I CA -0.599 60.726 61.300 0.041 0.000 0.972 44 I CB 2.047 40.075 38.000 0.047 0.000 1.385 44 I HN 0.424 nan 8.210 nan 0.000 0.520 45 V N 4.777 124.684 119.914 -0.012 0.000 2.620 45 V HA -0.011 4.109 4.120 0.000 0.000 0.250 45 V C 0.587 176.717 176.094 0.059 0.000 0.990 45 V CA 0.164 62.447 62.300 -0.029 0.000 1.196 45 V CB -1.721 29.966 31.823 -0.227 0.000 1.075 45 V HN 0.512 nan 8.190 nan 0.000 0.473 46 K N 4.537 125.006 120.400 0.114 0.000 2.219 46 K HA 0.213 4.533 4.320 0.000 0.000 0.280 46 K C 0.341 177.077 176.600 0.227 0.000 1.104 46 K CA -0.370 55.997 56.287 0.134 0.000 0.925 46 K CB 0.418 32.973 32.500 0.091 0.000 1.261 46 K HN 0.591 nan 8.250 nan 0.000 0.445 47 K N 1.989 122.583 120.400 0.322 0.000 2.258 47 K HA -0.121 4.199 4.320 0.000 0.000 0.266 47 K C 0.928 177.590 176.600 0.103 0.000 1.204 47 K CA -0.197 56.310 56.287 0.367 0.000 1.206 47 K CB 0.098 32.786 32.500 0.314 0.000 0.854 47 K HN 0.579 nan 8.250 nan 0.000 0.453 48 A N 3.806 126.658 122.820 0.054 0.000 2.292 48 A HA -0.085 4.235 4.320 0.000 0.000 0.209 48 A C 1.592 179.156 177.584 -0.033 0.000 1.209 48 A CA 0.589 52.636 52.037 0.016 0.000 0.746 48 A CB -0.715 18.298 19.000 0.022 0.000 0.764 48 A HN 0.626 nan 8.150 nan 0.000 0.492 49 V N -0.201 119.669 119.914 -0.073 0.000 0.939 49 V HA -0.477 3.643 4.120 0.000 0.000 0.100 49 V C 1.344 177.398 176.094 -0.066 0.000 0.869 49 V CA 2.279 64.532 62.300 -0.078 0.000 2.988 49 V CB -1.316 30.490 31.823 -0.029 0.000 0.411 49 V HN 0.834 nan 8.190 nan 0.000 0.228 50 R N 0.189 120.669 120.500 -0.034 0.000 0.988 50 R HA -0.154 4.186 4.340 0.000 0.000 0.164 50 R C 0.936 177.222 176.300 -0.024 0.000 0.412 50 R CA 0.984 57.069 56.100 -0.024 0.000 0.235 50 R CB -1.825 28.467 30.300 -0.014 0.000 1.724 50 R HN 0.649 nan 8.270 nan 0.000 0.590 51 V N 0.482 120.373 119.914 -0.038 0.000 3.186 51 V HA -0.245 3.875 4.120 0.000 0.000 0.270 51 V C 1.818 177.903 176.094 -0.015 0.000 1.149 51 V CA 2.213 64.492 62.300 -0.035 0.000 1.160 51 V CB -0.080 31.715 31.823 -0.047 0.000 0.758 51 V HN 0.701 nan 8.190 nan 0.000 0.516 52 S N -1.026 114.664 115.700 -0.016 0.000 2.527 52 S HA 0.261 4.731 4.470 0.000 0.000 0.225 52 S C -1.415 173.175 174.600 -0.018 0.000 1.046 52 S CA -0.306 57.885 58.200 -0.014 0.000 0.929 52 S CB -1.123 62.066 63.200 -0.018 0.000 0.851 52 S HN 0.439 nan 8.310 nan 0.000 0.565 53 P HA -0.000 nan 4.420 nan 0.000 0.268 53 P C -0.532 176.721 177.300 -0.079 0.000 1.189 53 P CA 0.341 63.407 63.100 -0.057 0.000 0.771 53 P CB 0.219 31.884 31.700 -0.058 0.000 0.822 54 K N 3.060 123.365 120.400 -0.158 0.000 2.464 54 K HA -0.174 4.146 4.320 0.000 0.000 0.265 54 K C -0.031 176.409 176.600 -0.267 0.000 1.055 54 K CA 1.337 57.461 56.287 -0.271 0.000 1.161 54 K CB -1.088 31.116 32.500 -0.493 0.000 0.804 54 K HN 0.655 nan 8.250 nan 0.000 0.486 55 Y N -1.416 118.877 120.300 -0.012 0.000 3.001 55 Y HA -0.163 4.387 4.550 0.000 0.000 0.103 55 Y C -1.601 174.288 175.900 -0.019 0.000 2.298 55 Y CA -0.913 57.180 58.100 -0.013 0.000 1.132 55 Y CB -1.379 37.074 38.460 -0.011 0.000 1.766 55 Y HN 0.534 nan 8.280 nan 0.000 0.315 56 P HA -0.011 nan 4.420 nan 0.000 0.285 56 P C -0.005 177.314 177.300 0.032 0.000 1.282 56 P CA 0.600 63.732 63.100 0.053 0.000 0.778 56 P CB 0.561 32.283 31.700 0.037 0.000 1.222 57 Q N -2.334 117.467 119.800 0.002 0.000 0.991 57 Q HA -0.145 4.195 4.340 0.000 0.000 0.423 57 Q C 0.533 176.513 176.000 -0.034 0.000 1.037 57 Q CA 1.356 57.147 55.803 -0.020 0.000 0.435 57 Q CB -2.741 25.989 28.738 -0.013 0.000 5.269 57 Q HN 1.007 nan 8.270 nan 0.000 0.476 58 G N -1.034 107.735 108.800 -0.052 0.000 3.347 58 G HA2 0.244 4.204 3.960 0.000 0.000 0.597 58 G HA3 0.244 4.204 3.960 0.000 0.000 0.597 58 G C 0.483 175.286 174.900 -0.162 0.000 0.831 58 G CA 0.268 45.326 45.100 -0.070 0.000 0.778 58 G HN 1.551 nan 8.290 nan 0.000 0.459 59 G N 0.903 109.508 108.800 -0.326 0.000 2.921 59 G HA2 0.524 4.484 3.960 0.000 0.000 0.213 59 G HA3 0.524 4.484 3.960 0.000 0.000 0.213 59 G C 0.210 174.542 174.900 -0.947 0.000 1.143 59 G CA 0.232 44.908 45.100 -0.706 0.000 0.764 59 G HN 0.683 nan 8.290 nan 0.000 0.542 60 F N -0.925 119.035 119.950 0.017 0.000 2.613 60 F HA 0.707 5.234 4.527 0.000 0.000 0.310 60 F C -0.547 175.263 175.800 0.017 0.000 1.085 60 F CA -1.381 56.629 58.000 0.017 0.000 0.945 60 F CB 1.813 40.822 39.000 0.015 0.000 1.298 60 F HN -0.247 nan 8.300 nan 0.000 0.455 61 I N 0.753 121.453 120.570 0.218 0.000 2.957 61 I HA 0.384 4.554 4.170 0.000 0.000 0.310 61 I C 0.705 176.886 176.117 0.106 0.000 1.063 61 I CA -0.278 61.095 61.300 0.123 0.000 1.033 61 I CB 2.021 40.075 38.000 0.089 0.000 1.230 61 I HN 0.706 nan 8.210 nan 0.000 0.447 62 E N 1.268 121.508 120.200 0.066 0.000 2.022 62 E HA 0.032 4.382 4.350 0.000 0.000 0.193 62 E C -0.400 176.223 176.600 0.038 0.000 0.969 62 E CA 0.192 56.619 56.400 0.046 0.000 0.834 62 E CB 0.103 29.820 29.700 0.030 0.000 0.798 62 E HN 0.394 nan 8.360 nan 0.000 0.467 63 K N 1.865 122.281 120.400 0.026 0.000 7.156 63 K HA -0.192 4.128 4.320 0.000 0.000 0.723 63 K C -1.687 174.915 176.600 0.003 0.000 2.501 63 K CA 0.651 56.947 56.287 0.016 0.000 1.807 63 K CB -0.507 32.009 32.500 0.027 0.000 1.947 63 K HN 0.161 nan 8.250 nan 0.000 0.300 64 E N 2.766 122.956 120.200 -0.017 0.000 2.194 64 E HA 0.480 4.830 4.350 0.000 0.000 0.284 64 E C -0.124 176.456 176.600 -0.033 0.000 1.035 64 E CA -0.275 56.098 56.400 -0.044 0.000 0.836 64 E CB 1.192 30.851 29.700 -0.069 0.000 1.070 64 E HN 0.584 nan 8.360 nan 0.000 0.401 65 A N 4.982 127.786 122.820 -0.026 0.000 2.310 65 A HA 0.446 4.766 4.320 0.000 0.000 0.299 65 A C -2.278 175.295 177.584 -0.018 0.000 1.147 65 A CA -1.663 50.369 52.037 -0.008 0.000 0.818 65 A CB 0.249 19.260 19.000 0.019 0.000 1.096 65 A HN 0.371 nan 8.150 nan 0.000 0.495 66 P HA 0.259 nan 4.420 nan 0.000 0.267 66 P C -1.045 176.261 177.300 0.010 0.000 1.201 66 P CA 0.256 63.348 63.100 -0.014 0.000 0.775 66 P CB 0.295 31.987 31.700 -0.014 0.000 0.854 67 L N 1.822 123.052 121.223 0.011 0.000 2.362 67 L HA 0.337 4.677 4.340 0.000 0.000 0.271 67 L C 0.370 177.301 176.870 0.101 0.000 1.002 67 L CA -0.720 54.157 54.840 0.063 0.000 0.818 67 L CB 0.797 42.886 42.059 0.051 0.000 1.298 67 L HN 0.450 nan 8.230 nan 0.000 0.420 68 H N 2.139 121.248 119.070 0.065 0.000 3.070 68 H HA 0.022 4.578 4.556 0.000 0.000 0.313 68 H C 0.997 176.392 175.328 0.113 0.000 0.997 68 H CA 0.663 56.781 56.048 0.117 0.000 1.438 68 H CB 1.248 31.091 29.762 0.133 0.000 1.455 68 H HN 0.817 nan 8.280 nan 0.000 0.575 69 A N 3.990 126.923 122.820 0.188 0.000 2.032 69 A HA -0.216 4.104 4.320 0.000 0.000 0.221 69 A C 2.587 180.443 177.584 0.453 0.000 1.165 69 A CA 1.830 53.935 52.037 0.113 0.000 0.645 69 A CB -0.530 18.199 19.000 -0.451 0.000 0.807 69 A HN 0.714 nan 8.150 nan 0.000 0.453 70 S N -0.754 115.381 115.700 0.725 0.000 2.447 70 S HA -0.119 4.351 4.470 0.000 0.000 0.233 70 S C 1.884 176.618 174.600 0.223 0.000 1.006 70 S CA 1.300 59.737 58.200 0.395 0.000 0.957 70 S CB -0.258 63.026 63.200 0.139 0.000 0.773 70 S HN 0.536 nan 8.310 nan 0.000 0.507 71 K N 1.311 121.837 120.400 0.210 0.000 2.148 71 K HA 0.035 4.355 4.320 0.000 0.000 0.204 71 K C 1.203 177.877 176.600 0.124 0.000 1.050 71 K CA 0.751 57.115 56.287 0.129 0.000 0.942 71 K CB -1.004 31.569 32.500 0.122 0.000 0.724 71 K HN 0.550 nan 8.250 nan 0.000 0.446 72 V N -0.560 119.437 119.914 0.139 0.000 2.837 72 V HA 0.492 4.612 4.120 0.000 0.000 0.310 72 V C -0.221 175.972 176.094 0.165 0.000 1.059 72 V CA -1.003 61.351 62.300 0.090 0.000 1.004 72 V CB 1.477 33.295 31.823 -0.007 0.000 1.045 72 V HN 0.072 nan 8.190 nan 0.000 0.465 73 R N 2.696 123.255 120.500 0.097 0.000 2.574 73 R HA 0.511 4.851 4.340 0.000 0.000 0.288 73 R C -2.935 173.397 176.300 0.053 0.000 1.004 73 R CA -1.789 54.388 56.100 0.129 0.000 0.895 73 R CB 2.614 32.978 30.300 0.107 0.000 1.191 73 R HN 0.627 nan 8.270 nan 0.000 0.444 74 P HA 0.141 nan 4.420 nan 0.000 0.272 74 P C -0.666 176.648 177.300 0.023 0.000 1.223 74 P CA -0.071 63.037 63.100 0.013 0.000 0.784 74 P CB 1.278 32.992 31.700 0.023 0.000 0.923 75 I N 1.544 122.119 120.570 0.008 0.000 2.913 75 I HA 0.483 4.653 4.170 0.000 0.000 0.302 75 I C -1.910 174.210 176.117 0.005 0.000 1.246 75 I CA -0.869 60.437 61.300 0.010 0.000 1.010 75 I CB 1.973 39.979 38.000 0.009 0.000 1.259 75 I HN 0.541 nan 8.210 nan 0.000 0.434 76 C N 7.471 126.775 119.300 0.007 0.000 3.113 76 C HA 0.533 4.993 4.460 0.000 0.000 0.376 76 C C -2.593 172.400 174.990 0.005 0.000 1.077 76 C CA -0.330 58.691 59.018 0.004 0.000 1.253 76 C CB 1.478 29.220 27.740 0.004 0.000 1.637 76 C HN 0.795 nan 8.230 nan 0.000 0.535 77 P HA -0.121 nan 4.420 nan 0.000 0.014 77 P C 0.061 177.364 177.300 0.006 0.000 0.555 77 P CA 2.235 65.338 63.100 0.004 0.000 1.034 77 P CB -0.646 31.056 31.700 0.004 0.000 1.907 78 A N -1.854 120.970 122.820 0.006 0.000 4.089 78 A HA 0.308 4.628 4.320 0.000 0.000 0.106 78 A C -0.955 176.634 177.584 0.009 0.000 1.267 78 A CA 0.240 52.282 52.037 0.007 0.000 1.347 78 A CB -0.180 18.825 19.000 0.008 0.000 1.425 78 A HN 0.429 nan 8.150 nan 0.000 0.665 79 C N 1.804 121.110 119.300 0.011 0.000 2.653 79 C HA 0.649 5.109 4.460 0.000 0.000 0.291 79 C C 0.802 175.802 174.990 0.017 0.000 1.064 79 C CA 0.801 59.827 59.018 0.013 0.000 1.469 79 C CB -0.854 26.894 27.740 0.013 0.000 1.861 79 C HN 2.690 nan 8.230 nan 0.000 0.434 80 G N 5.388 114.199 108.800 0.019 0.000 3.016 80 G HA2 -0.120 3.840 3.960 0.000 0.000 0.299 80 G HA3 -0.120 3.840 3.960 0.000 0.000 0.299 80 G C -0.825 174.093 174.900 0.030 0.000 0.290 80 G CA 0.132 45.249 45.100 0.028 0.000 1.161 80 G HN 0.954 nan 8.290 nan 0.000 0.551 81 K N 3.737 124.158 120.400 0.034 0.000 2.498 81 K HA 0.474 4.794 4.320 0.000 0.000 0.254 81 K C -2.596 174.029 176.600 0.041 0.000 0.933 81 K CA -1.960 54.346 56.287 0.031 0.000 0.806 81 K CB 2.738 35.251 32.500 0.022 0.000 1.301 81 K HN 0.282 nan 8.250 nan 0.000 0.432 82 P HA -0.012 nan 4.420 nan 0.000 0.268 82 P C -0.782 176.538 177.300 0.034 0.000 1.208 82 P CA 0.017 63.136 63.100 0.033 0.000 0.777 82 P CB 0.462 32.169 31.700 0.013 0.000 0.875 83 T N 2.718 117.297 114.554 0.043 0.000 2.882 83 T HA 0.421 4.771 4.350 0.000 0.000 0.287 83 T C 0.096 174.809 174.700 0.022 0.000 0.992 83 T CA -0.382 61.740 62.100 0.038 0.000 1.076 83 T CB 0.705 69.607 68.868 0.056 0.000 0.961 83 T HN 0.318 nan 8.240 nan 0.000 0.490 84 R N 1.307 121.816 120.500 0.014 0.000 2.803 84 R HA 0.702 5.042 4.340 0.000 0.000 0.276 84 R C -1.124 175.177 176.300 0.001 0.000 0.978 84 R CA -0.829 55.275 56.100 0.005 0.000 0.939 84 R CB 1.363 31.664 30.300 0.002 0.000 1.179 84 R HN 0.560 nan 8.270 nan 0.000 0.472 85 V N 1.044 120.955 119.914 -0.005 0.000 2.513 85 V HA 0.701 4.821 4.120 0.000 0.000 0.299 85 V C -0.700 175.378 176.094 -0.026 0.000 1.035 85 V CA -0.973 61.320 62.300 -0.013 0.000 0.889 85 V CB 1.577 33.394 31.823 -0.011 0.000 0.988 85 V HN 0.640 nan 8.190 nan 0.000 0.440 86 R N 2.675 123.153 120.500 -0.036 0.000 2.393 86 R HA 0.582 4.922 4.340 0.000 0.000 0.315 86 R C -0.460 175.785 176.300 -0.092 0.000 0.952 86 R CA -0.769 55.297 56.100 -0.057 0.000 0.842 86 R CB 1.161 31.432 30.300 -0.050 0.000 1.163 86 R HN 0.767 nan 8.270 nan 0.000 0.450 87 K N 2.523 122.853 120.400 -0.117 0.000 2.448 87 K HA 0.171 4.491 4.320 0.000 0.000 0.278 87 K C -0.409 176.002 176.600 -0.316 0.000 1.009 87 K CA 0.507 56.689 56.287 -0.176 0.000 0.995 87 K CB 0.460 32.863 32.500 -0.161 0.000 0.917 87 K HN 0.235 nan 8.250 nan 0.000 0.481 88 K N 2.713 122.902 120.400 -0.352 0.000 2.469 88 K HA 0.255 4.575 4.320 0.000 0.000 0.254 88 K C -0.006 176.314 176.600 -0.466 0.000 0.939 88 K CA -0.591 55.369 56.287 -0.546 0.000 0.812 88 K CB 1.018 33.381 32.500 -0.229 0.000 1.301 88 K HN 0.347 nan 8.250 nan 0.000 0.433 89 F N 1.429 121.381 119.950 0.003 0.000 2.802 89 F HA -0.008 4.519 4.527 0.000 0.000 0.302 89 F C 1.196 176.998 175.800 0.003 0.000 1.211 89 F CA 0.057 58.059 58.000 0.003 0.000 1.431 89 F CB -0.369 38.633 39.000 0.003 0.000 1.114 89 F HN 0.153 nan 8.300 nan 0.000 0.567 90 L N -1.222 120.064 121.223 0.105 0.000 2.588 90 L HA 0.331 4.671 4.340 0.000 0.000 0.194 90 L C 1.324 178.206 176.870 0.021 0.000 1.070 90 L CA 0.695 55.583 54.840 0.079 0.000 0.852 90 L CB -1.002 41.105 42.059 0.080 0.000 1.199 90 L HN 0.191 nan 8.230 nan 0.000 0.486 91 E N 0.056 120.244 120.200 -0.020 0.000 4.160 91 E HA 0.191 4.541 4.350 0.000 0.000 0.166 91 E C -1.462 175.098 176.600 -0.066 0.000 1.288 91 E CA 0.108 56.490 56.400 -0.031 0.000 0.831 91 E CB 0.470 30.161 29.700 -0.014 0.000 2.706 91 E HN 0.307 nan 8.360 nan 0.000 0.730 92 N N 0.043 118.710 118.700 -0.055 0.000 4.711 92 N HA 0.344 5.084 4.740 0.000 0.000 0.175 92 N C -0.916 174.570 175.510 -0.039 0.000 1.031 92 N CA -0.039 52.972 53.050 -0.066 0.000 1.143 92 N CB 0.506 38.955 38.487 -0.064 0.000 1.585 92 N HN 0.476 nan 8.380 nan 0.000 0.817 93 G N 0.829 109.607 108.800 -0.037 0.000 2.441 93 G HA2 0.587 4.547 3.960 0.000 0.000 0.334 93 G HA3 0.587 4.547 3.960 0.000 0.000 0.334 93 G C -0.714 174.178 174.900 -0.015 0.000 1.161 93 G CA -0.778 44.310 45.100 -0.021 0.000 0.935 93 G HN 0.568 nan 8.290 nan 0.000 0.488 94 K N 0.538 120.934 120.400 -0.006 0.000 2.205 94 K HA 0.433 4.753 4.320 0.000 0.000 0.279 94 K C -0.871 175.729 176.600 0.001 0.000 1.027 94 K CA -0.312 55.975 56.287 0.001 0.000 0.932 94 K CB 1.155 33.660 32.500 0.008 0.000 1.032 94 K HN 0.427 nan 8.250 nan 0.000 0.466 95 K N 2.409 122.811 120.400 0.003 0.000 2.565 95 K HA 0.294 4.614 4.320 0.000 0.000 0.251 95 K C -0.059 176.546 176.600 0.008 0.000 0.956 95 K CA -0.637 55.652 56.287 0.004 0.000 0.809 95 K CB 0.368 32.867 32.500 -0.001 0.000 1.267 95 K HN 0.525 nan 8.250 nan 0.000 0.438 96 I N -0.623 119.953 120.570 0.011 0.000 3.245 96 I HA -0.007 4.163 4.170 0.000 0.000 0.290 96 I C 0.702 176.825 176.117 0.010 0.000 1.269 96 I CA -0.459 60.849 61.300 0.014 0.000 1.383 96 I CB 0.366 38.374 38.000 0.014 0.000 1.337 96 I HN 0.619 nan 8.210 nan 0.000 0.599 97 R N 3.858 124.364 120.500 0.010 0.000 4.860 97 R HA 0.247 4.587 4.340 0.000 0.000 0.191 97 R C -0.274 176.030 176.300 0.006 0.000 1.936 97 R CA -0.255 55.849 56.100 0.007 0.000 1.609 97 R CB -0.780 29.524 30.300 0.007 0.000 1.392 97 R HN 0.745 nan 8.270 nan 0.000 0.844 98 V N -1.593 118.325 119.914 0.006 0.000 3.668 98 V HA 0.086 4.206 4.120 0.000 0.000 0.261 98 V C -0.779 175.318 176.094 0.005 0.000 1.790 98 V CA 0.761 63.064 62.300 0.005 0.000 1.119 98 V CB 0.025 31.852 31.823 0.006 0.000 0.967 98 V HN 0.849 nan 8.190 nan 0.000 0.344 99 C N -0.447 118.855 119.300 0.005 0.000 3.165 99 C HA 0.822 5.282 4.460 0.000 0.000 0.345 99 C C 0.165 175.157 174.990 0.003 0.000 1.367 99 C CA -0.589 58.432 59.018 0.004 0.000 1.205 99 C CB 0.777 28.520 27.740 0.005 0.000 1.447 99 C HN 1.442 nan 8.230 nan 0.000 0.451 100 A N 1.035 123.856 122.820 0.003 0.000 2.498 100 A HA 0.440 4.760 4.320 0.000 0.000 0.239 100 A C 0.551 178.136 177.584 0.002 0.000 1.068 100 A CA 0.158 52.196 52.037 0.001 0.000 0.766 100 A CB 0.102 19.103 19.000 0.002 0.000 1.003 100 A HN 0.988 nan 8.150 nan 0.000 0.497 101 K N 2.240 122.641 120.400 0.001 0.000 3.165 101 K HA 0.363 4.683 4.320 0.000 0.000 0.259 101 K C -0.304 176.295 176.600 -0.002 0.000 1.282 101 K CA -0.269 56.018 56.287 0.001 0.000 1.259 101 K CB -1.181 31.321 32.500 0.004 0.000 1.546 101 K HN 0.852 nan 8.250 nan 0.000 0.384 102 C N -1.309 117.991 119.300 -0.001 0.000 0.168 102 C HA -0.227 4.233 4.460 0.000 0.000 0.017 102 C C 1.084 176.072 174.990 -0.004 0.000 0.171 102 C CA 0.265 59.281 59.018 -0.003 0.000 0.499 102 C CB -1.111 26.627 27.740 -0.005 0.000 3.212 102 C HN 0.889 nan 8.230 nan 0.000 1.118 103 G N 0.000 108.797 108.800 -0.005 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925