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 1vql_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -0.837 114.860 115.700 -0.005 0.000 2.428 2 S HA 0.148 4.618 4.470 -0.000 0.000 0.230 2 S C 0.829 175.426 174.600 -0.005 0.000 1.014 2 S CA 1.197 59.394 58.200 -0.005 0.000 0.957 2 S CB -0.291 62.906 63.200 -0.006 0.000 0.784 2 S HN 0.760 nan 8.310 nan 0.000 0.499 3 S N 0.216 115.913 115.700 -0.006 0.000 2.704 3 S HA 0.650 5.120 4.470 -0.000 0.000 0.296 3 S C -0.531 174.067 174.600 -0.004 0.000 1.138 3 S CA -0.843 57.354 58.200 -0.005 0.000 0.875 3 S CB 1.374 64.569 63.200 -0.008 0.000 1.151 3 S HN 0.180 nan 8.310 nan 0.000 0.500 4 N N -0.552 118.147 118.700 -0.002 0.000 2.377 4 N HA 0.314 5.054 4.740 -0.000 0.000 0.259 4 N C 0.257 175.773 175.510 0.009 0.000 1.332 4 N CA 0.036 53.088 53.050 0.004 0.000 0.877 4 N CB 0.548 39.038 38.487 0.005 0.000 1.299 4 N HN 0.893 nan 8.380 nan 0.000 0.501 5 G N 0.449 109.248 108.800 -0.002 0.000 2.651 5 G HA2 0.162 4.122 3.960 -0.000 0.000 0.260 5 G HA3 0.162 4.122 3.960 -0.000 0.000 0.260 5 G C -1.312 173.580 174.900 -0.014 0.000 1.216 5 G CA -0.804 44.292 45.100 -0.007 0.000 0.913 5 G HN 0.082 nan 8.290 nan 0.000 0.535 6 P HA -0.046 nan 4.420 nan 0.000 0.216 6 P C 1.465 178.626 177.300 -0.230 0.000 1.150 6 P CA 0.874 63.882 63.100 -0.152 0.000 0.837 6 P CB 0.118 31.701 31.700 -0.195 0.000 0.786 7 L N -1.032 120.102 121.223 -0.149 0.000 2.653 7 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 7 L C 1.068 177.886 176.870 -0.087 0.000 1.169 7 L CA -0.195 54.564 54.840 -0.135 0.000 0.951 7 L CB -0.677 41.315 42.059 -0.110 0.000 1.181 7 L HN 0.034 nan 8.230 nan 0.000 0.460 8 E N 1.929 122.090 120.200 -0.065 0.000 2.417 8 E HA 0.016 4.366 4.350 -0.000 0.000 0.261 8 E C 1.003 177.581 176.600 -0.036 0.000 1.000 8 E CA 0.863 57.240 56.400 -0.039 0.000 0.919 8 E CB 0.832 30.520 29.700 -0.020 0.000 0.955 8 E HN 0.407 nan 8.360 nan 0.000 0.455 9 G N 3.962 112.744 108.800 -0.030 0.000 2.179 9 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 9 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 9 G C 0.622 175.503 174.900 -0.031 0.000 1.010 9 G CA 0.927 46.012 45.100 -0.025 0.000 0.736 9 G HN 0.688 nan 8.290 nan 0.000 0.513 10 T N -2.754 111.773 114.554 -0.045 0.000 3.223 10 T HA 0.378 4.728 4.350 -0.000 0.000 0.259 10 T C 1.693 176.367 174.700 -0.043 0.000 1.015 10 T CA 0.613 62.682 62.100 -0.052 0.000 0.908 10 T CB 0.453 69.270 68.868 -0.085 0.000 1.054 10 T HN 0.432 nan 8.240 nan 0.000 0.567 11 R N 1.241 121.722 120.500 -0.032 0.000 2.097 11 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 11 R C 2.431 178.718 176.300 -0.021 0.000 1.135 11 R CA 2.260 58.345 56.100 -0.025 0.000 0.934 11 R CB -1.116 29.173 30.300 -0.019 0.000 0.846 11 R HN 0.537 nan 8.270 nan 0.000 0.431 12 G N 1.556 110.346 108.800 -0.016 0.000 2.484 12 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 12 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 12 G C 1.287 176.181 174.900 -0.010 0.000 1.219 12 G CA 1.193 46.287 45.100 -0.010 0.000 0.791 12 G HN 0.536 nan 8.290 nan 0.000 0.550 13 K N 0.225 120.618 120.400 -0.011 0.000 2.360 13 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 13 K C 1.664 178.252 176.600 -0.020 0.000 1.046 13 K CA 1.128 57.411 56.287 -0.007 0.000 0.940 13 K CB -0.251 32.247 32.500 -0.004 0.000 0.748 13 K HN 0.388 nan 8.250 nan 0.000 0.465 14 L N 0.358 121.561 121.223 -0.034 0.000 2.857 14 L HA 0.259 4.599 4.340 -0.000 0.000 0.249 14 L C 0.270 177.123 176.870 -0.027 0.000 1.172 14 L CA -0.446 54.367 54.840 -0.045 0.000 0.980 14 L CB 0.356 42.370 42.059 -0.075 0.000 1.299 14 L HN 0.121 nan 8.230 nan 0.000 0.535 15 K N 1.051 121.442 120.400 -0.016 0.000 2.138 15 K HA 0.291 4.611 4.320 -0.000 0.000 0.263 15 K C -0.397 176.203 176.600 -0.001 0.000 0.965 15 K CA -0.480 55.801 56.287 -0.010 0.000 0.868 15 K CB 1.505 33.999 32.500 -0.010 0.000 1.083 15 K HN -0.002 nan 8.250 nan 0.000 0.443 16 N N 2.039 120.740 118.700 0.002 0.000 2.524 16 N HA 0.098 4.838 4.740 -0.000 0.000 0.283 16 N C -1.080 174.433 175.510 0.006 0.000 1.142 16 N CA -0.565 52.490 53.050 0.008 0.000 0.984 16 N CB 0.847 39.340 38.487 0.009 0.000 1.155 16 N HN 0.263 nan 8.380 nan 0.000 0.467 17 K N 2.637 123.043 120.400 0.009 0.000 2.412 17 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 17 K C -1.694 174.910 176.600 0.006 0.000 1.027 17 K CA -1.440 54.851 56.287 0.007 0.000 0.989 17 K CB 0.707 33.212 32.500 0.009 0.000 0.935 17 K HN 0.316 nan 8.250 nan 0.000 0.475 18 P HA -0.269 nan 4.420 nan 0.000 0.219 18 P C 0.402 177.705 177.300 0.005 0.000 1.158 18 P CA 1.658 64.760 63.100 0.004 0.000 0.895 18 P CB 0.203 31.904 31.700 0.003 0.000 0.792 19 R N -1.135 119.368 120.500 0.006 0.000 2.235 19 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 19 R C 0.894 177.199 176.300 0.008 0.000 1.059 19 R CA 0.852 56.956 56.100 0.006 0.000 0.997 19 R CB -0.317 29.987 30.300 0.006 0.000 0.884 19 R HN 0.300 nan 8.270 nan 0.000 0.462 20 D N 0.305 120.711 120.400 0.009 0.000 2.342 20 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 20 D C 0.336 176.643 176.300 0.011 0.000 1.101 20 D CA -0.000 54.007 54.000 0.012 0.000 0.837 20 D CB 0.296 41.106 40.800 0.015 0.000 0.938 20 D HN 0.059 nan 8.370 nan 0.000 0.508 21 R N 1.154 121.659 120.500 0.009 0.000 2.694 21 R HA 0.316 4.656 4.340 -0.000 0.000 0.268 21 R C 0.413 176.717 176.300 0.007 0.000 1.061 21 R CA 0.797 56.902 56.100 0.007 0.000 1.133 21 R CB 0.414 30.717 30.300 0.005 0.000 1.020 21 R HN 0.179 nan 8.270 nan 0.000 0.475 22 G N 1.377 110.181 108.800 0.007 0.000 2.690 22 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G C -0.700 174.204 174.900 0.008 0.000 1.277 22 G CA -0.408 44.696 45.100 0.007 0.000 0.799 22 G HN 0.672 nan 8.290 nan 0.000 0.613 23 T N 1.978 116.536 114.554 0.007 0.000 2.777 23 T HA 0.326 4.676 4.350 -0.000 0.000 0.273 23 T C 1.177 175.881 174.700 0.006 0.000 1.016 23 T CA 1.087 63.191 62.100 0.007 0.000 1.156 23 T CB 0.241 69.112 68.868 0.005 0.000 1.019 23 T HN 0.970 nan 8.240 nan 0.000 0.503 24 S N 4.368 120.071 115.700 0.005 0.000 2.617 24 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 24 S C -1.939 172.663 174.600 0.003 0.000 1.292 24 S CA -1.195 57.007 58.200 0.004 0.000 1.010 24 S CB 0.424 63.625 63.200 0.001 0.000 0.944 24 S HN 0.511 nan 8.310 nan 0.000 0.536 25 P HA 0.175 nan 4.420 nan 0.000 0.265 25 P C -2.012 175.289 177.300 0.002 0.000 1.193 25 P CA -0.941 62.162 63.100 0.004 0.000 0.765 25 P CB -0.031 31.673 31.700 0.006 0.000 0.823 26 P HA -0.150 nan 4.420 nan 0.000 0.221 26 P C 1.545 178.847 177.300 0.003 0.000 1.150 26 P CA 0.786 63.888 63.100 0.002 0.000 0.800 26 P CB 0.149 31.850 31.700 0.002 0.000 0.787 27 Q N 1.227 121.028 119.800 0.001 0.000 2.062 27 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 27 Q C 2.207 178.207 176.000 -0.000 0.000 0.996 27 Q CA 2.129 57.929 55.803 -0.004 0.000 0.859 27 Q CB -0.497 28.237 28.738 -0.006 0.000 0.920 27 Q HN 0.248 nan 8.270 nan 0.000 0.415 28 R N -0.813 119.695 120.500 0.012 0.000 2.316 28 R HA 0.121 4.461 4.340 -0.000 0.000 0.202 28 R C 1.548 177.880 176.300 0.052 0.000 1.029 28 R CA 0.922 57.042 56.100 0.034 0.000 1.018 28 R CB -0.158 30.171 30.300 0.049 0.000 0.888 28 R HN 0.215 nan 8.270 nan 0.000 0.471 29 A N 0.910 123.748 122.820 0.029 0.000 2.178 29 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 29 A C 1.645 179.266 177.584 0.061 0.000 1.157 29 A CA 0.199 52.256 52.037 0.034 0.000 0.780 29 A CB 0.470 19.473 19.000 0.004 0.000 0.828 29 A HN 0.171 nan 8.150 nan 0.000 0.476 30 V N -0.342 119.598 119.914 0.044 0.000 3.605 30 V HA 0.076 4.196 4.120 -0.000 0.000 0.284 30 V C 0.578 176.686 176.094 0.024 0.000 1.386 30 V CA 0.089 62.412 62.300 0.038 0.000 1.053 30 V CB -0.120 31.710 31.823 0.012 0.000 0.857 30 V HN 0.499 nan 8.190 nan 0.000 0.436 31 E N 2.194 122.390 120.200 -0.006 0.000 2.481 31 E HA -0.037 4.313 4.350 -0.000 0.000 0.263 31 E C 0.004 176.498 176.600 -0.178 0.000 0.992 31 E CA 0.642 56.944 56.400 -0.163 0.000 0.938 31 E CB 0.315 29.858 29.700 -0.262 0.000 0.933 31 E HN 0.337 nan 8.360 nan 0.000 0.453 32 E N 3.069 123.094 120.200 -0.292 0.000 2.179 32 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 32 E C -0.761 175.594 176.600 -0.408 0.000 0.945 32 E CA -0.518 55.826 56.400 -0.092 0.000 0.792 32 E CB 0.914 30.609 29.700 -0.007 0.000 1.125 32 E HN 0.357 nan 8.360 nan 0.000 0.397 33 F N 0.743 120.733 119.950 0.067 0.000 2.561 33 F HA 0.308 4.835 4.527 -0.000 0.000 0.321 33 F C 0.535 176.351 175.800 0.028 0.000 1.065 33 F CA -0.906 57.019 58.000 -0.125 0.000 0.934 33 F CB 1.595 40.288 39.000 -0.512 0.000 1.215 33 F HN 0.122 nan 8.300 nan 0.000 0.471 34 D N 0.528 121.033 120.400 0.175 0.000 2.217 34 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 34 D C -0.926 175.436 176.300 0.103 0.000 1.008 34 D CA -0.461 53.615 54.000 0.127 0.000 0.914 34 D CB 1.170 42.012 40.800 0.069 0.000 1.182 34 D HN 0.363 nan 8.370 nan 0.000 0.451 35 D N -0.292 120.163 120.400 0.092 0.000 2.506 35 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 35 D C 1.578 177.896 176.300 0.029 0.000 1.143 35 D CA 1.021 55.058 54.000 0.061 0.000 0.871 35 D CB 0.550 41.381 40.800 0.051 0.000 1.190 35 D HN 0.653 nan 8.370 nan 0.000 0.459 36 G N 1.632 110.435 108.800 0.006 0.000 2.253 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 36 G C 0.299 175.185 174.900 -0.023 0.000 0.998 36 G CA 0.044 45.138 45.100 -0.010 0.000 0.621 36 G HN 0.556 nan 8.290 nan 0.000 0.524 37 E N 1.188 121.377 120.200 -0.017 0.000 2.392 37 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 37 E C 0.080 176.622 176.600 -0.096 0.000 1.024 37 E CA -0.070 56.312 56.400 -0.030 0.000 0.903 37 E CB 0.469 30.188 29.700 0.032 0.000 0.963 37 E HN 0.054 nan 8.360 nan 0.000 0.432 38 K N 2.143 122.476 120.400 -0.111 0.000 2.258 38 K HA 0.245 4.565 4.320 -0.000 0.000 0.284 38 K C -0.445 175.991 176.600 -0.273 0.000 1.051 38 K CA -0.373 55.810 56.287 -0.173 0.000 0.923 38 K CB 1.068 33.479 32.500 -0.149 0.000 1.046 38 K HN 0.356 nan 8.250 nan 0.000 0.474 39 V N 0.052 119.764 119.914 -0.335 0.000 2.709 39 V HA 0.431 4.551 4.120 -0.000 0.000 0.308 39 V C -0.453 175.453 176.094 -0.313 0.000 1.062 39 V CA -1.068 60.976 62.300 -0.427 0.000 0.901 39 V CB 1.316 32.758 31.823 -0.635 0.000 1.003 39 V HN 0.745 nan 8.190 nan 0.000 0.425 40 H N 3.856 122.840 119.070 -0.142 0.000 2.610 40 H HA 0.609 5.165 4.556 -0.000 0.000 0.336 40 H C -0.804 174.463 175.328 -0.102 0.000 1.087 40 H CA -0.450 55.541 56.048 -0.095 0.000 1.405 40 H CB 1.554 31.296 29.762 -0.034 0.000 1.460 40 H HN 0.515 nan 8.280 nan 0.000 0.538 41 L N 3.542 124.770 121.223 0.008 0.000 2.282 41 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 41 L C -0.246 176.742 176.870 0.196 0.000 1.033 41 L CA -0.231 54.567 54.840 -0.070 0.000 0.807 41 L CB 0.951 42.666 42.059 -0.572 0.000 1.209 41 L HN 0.539 nan 8.230 nan 0.000 0.423 42 K N 3.939 124.587 120.400 0.413 0.000 2.651 42 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 42 K C -1.155 175.683 176.600 0.396 0.000 1.017 42 K CA -0.259 56.263 56.287 0.391 0.000 0.897 42 K CB 0.766 33.393 32.500 0.212 0.000 1.262 42 K HN 0.437 nan 8.250 nan 0.000 0.460 43 I N 2.558 123.266 120.570 0.230 0.000 2.692 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 43 I C 0.242 176.485 176.117 0.211 0.000 1.159 43 I CA 0.179 61.496 61.300 0.029 0.000 1.423 43 I CB 0.566 38.321 38.000 -0.407 0.000 1.380 43 I HN 0.632 nan 8.210 nan 0.000 0.580 44 D N 8.540 129.205 120.400 0.442 0.000 2.396 44 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 44 D C -1.717 174.669 176.300 0.143 0.000 1.121 44 D CA -2.265 51.858 54.000 0.204 0.000 0.853 44 D CB 1.725 42.582 40.800 0.096 0.000 1.043 44 D HN 0.143 nan 8.370 nan 0.000 0.500 45 P HA -0.172 nan 4.420 nan 0.000 0.218 45 P C 1.063 178.384 177.300 0.035 0.000 1.154 45 P CA 1.294 64.411 63.100 0.029 0.000 0.872 45 P CB 0.316 32.026 31.700 0.016 0.000 0.790 46 S N -1.639 114.086 115.700 0.041 0.000 2.481 46 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 46 S C 0.852 175.478 174.600 0.043 0.000 0.996 46 S CA 0.460 58.679 58.200 0.032 0.000 0.942 46 S CB -0.340 62.873 63.200 0.022 0.000 0.768 46 S HN -0.056 nan 8.310 nan 0.000 0.520 47 V N 3.561 123.525 119.914 0.083 0.000 2.318 47 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 47 V C -1.717 174.471 176.094 0.157 0.000 1.030 47 V CA -1.641 60.722 62.300 0.105 0.000 0.844 47 V CB 1.101 32.944 31.823 0.034 0.000 1.015 47 V HN 0.111 nan 8.190 nan 0.000 0.460 48 P HA -0.062 nan 4.420 nan 0.000 0.213 48 P C 0.403 177.734 177.300 0.052 0.000 1.170 48 P CA 1.100 64.226 63.100 0.044 0.000 0.893 48 P CB 0.204 31.919 31.700 0.025 0.000 0.784 49 N N -1.299 117.454 118.700 0.088 0.000 2.434 49 N HA 0.284 5.024 4.740 -0.000 0.000 0.266 49 N C 1.273 176.896 175.510 0.188 0.000 1.223 49 N CA 0.698 53.803 53.050 0.092 0.000 0.972 49 N CB -0.082 38.446 38.487 0.068 0.000 1.207 49 N HN 0.202 nan 8.380 nan 0.000 0.525 50 G N -0.089 108.792 108.800 0.136 0.000 2.155 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 50 G C 0.127 175.131 174.900 0.174 0.000 0.983 50 G CA 0.187 45.408 45.100 0.203 0.000 0.676 50 G HN 0.549 nan 8.290 nan 0.000 0.528 51 R N -0.608 119.828 120.500 -0.107 0.000 2.637 51 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 51 R C 0.774 176.968 176.300 -0.176 0.000 1.089 51 R CA 0.155 55.972 56.100 -0.471 0.000 1.177 51 R CB 0.300 30.228 30.300 -0.620 0.000 1.091 51 R HN 0.401 nan 8.270 nan 0.000 0.540 52 F N -2.250 117.670 119.950 -0.050 0.000 2.611 52 F HA 0.346 4.873 4.527 -0.000 0.000 0.374 52 F C 0.453 176.304 175.800 0.085 0.000 1.110 52 F CA -1.354 56.706 58.000 0.100 0.000 1.090 52 F CB 0.168 39.285 39.000 0.196 0.000 1.388 52 F HN 0.288 nan 8.300 nan 0.000 0.501 53 H N 2.103 121.371 119.070 0.330 0.000 2.899 53 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 53 H C -1.947 173.359 175.328 -0.037 0.000 1.042 53 H CA -1.701 54.346 56.048 -0.002 0.000 1.479 53 H CB 1.426 31.076 29.762 -0.187 0.000 1.493 53 H HN 0.266 nan 8.280 nan 0.000 0.534 54 P HA -0.230 nan 4.420 nan 0.000 0.218 54 P C 1.565 178.889 177.300 0.040 0.000 1.150 54 P CA 1.567 64.575 63.100 -0.154 0.000 0.841 54 P CB -0.005 31.530 31.700 -0.276 0.000 0.784 55 R N -1.127 119.431 120.500 0.096 0.000 2.159 55 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 55 R C 1.250 177.532 176.300 -0.029 0.000 1.131 55 R CA 1.282 57.364 56.100 -0.029 0.000 0.982 55 R CB -0.504 29.667 30.300 -0.215 0.000 0.868 55 R HN 0.144 nan 8.270 nan 0.000 0.453 56 F N 0.654 120.786 119.950 0.303 0.000 2.797 56 F HA 0.162 4.689 4.527 0.000 0.000 0.302 56 F C 0.287 176.187 175.800 0.167 0.000 1.130 56 F CA -0.770 57.331 58.000 0.169 0.000 1.387 56 F CB -0.522 38.517 39.000 0.064 0.000 1.107 56 F HN -0.157 nan 8.300 nan 0.000 0.577 57 D N 0.172 120.862 120.400 0.483 0.000 2.533 57 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 57 D C 1.373 177.789 176.300 0.194 0.000 1.137 57 D CA 1.724 55.960 54.000 0.393 0.000 0.867 57 D CB 0.517 41.469 40.800 0.254 0.000 1.170 57 D HN 0.421 nan 8.370 nan 0.000 0.474 58 G N 2.204 111.084 108.800 0.133 0.000 2.194 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G C 0.359 175.277 174.900 0.031 0.000 0.987 58 G CA -0.288 44.847 45.100 0.058 0.000 0.635 58 G HN 0.499 nan 8.290 nan 0.000 0.520 59 Q N 0.705 120.515 119.800 0.016 0.000 2.394 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.248 59 Q C -0.232 175.757 176.000 -0.018 0.000 0.992 59 Q CA 0.626 56.415 55.803 -0.024 0.000 0.888 59 Q CB 1.061 29.739 28.738 -0.099 0.000 1.257 59 Q HN 0.234 nan 8.270 nan 0.000 0.462 60 T N 1.793 116.347 114.554 0.000 0.000 2.977 60 T HA 0.499 4.849 4.350 -0.000 0.000 0.346 60 T C 0.122 174.779 174.700 -0.073 0.000 1.140 60 T CA -0.544 61.576 62.100 0.033 0.000 1.040 60 T CB 0.927 69.880 68.868 0.142 0.000 1.046 60 T HN 0.636 nan 8.240 nan 0.000 0.494 61 G N 1.475 110.191 108.800 -0.140 0.000 2.583 61 G HA2 0.645 4.605 3.960 -0.000 0.000 0.280 61 G HA3 0.645 4.605 3.960 -0.000 0.000 0.280 61 G C -0.747 174.059 174.900 -0.156 0.000 1.376 61 G CA -0.573 44.433 45.100 -0.156 0.000 1.043 61 G HN 0.494 nan 8.290 nan 0.000 0.538 62 T N 0.241 114.712 114.554 -0.139 0.000 2.890 62 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 62 T C -0.127 174.510 174.700 -0.105 0.000 0.993 62 T CA -0.252 61.778 62.100 -0.117 0.000 0.979 62 T CB 1.565 70.385 68.868 -0.080 0.000 0.967 62 T HN 0.338 nan 8.240 nan 0.000 0.441 63 V N 4.015 123.860 119.914 -0.114 0.000 2.599 63 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 63 V C 0.946 177.039 176.094 -0.001 0.000 1.034 63 V CA 0.442 62.706 62.300 -0.061 0.000 1.115 63 V CB 0.541 32.323 31.823 -0.069 0.000 0.934 63 V HN 0.859 nan 8.190 nan 0.000 0.485 64 E N 2.881 123.097 120.200 0.027 0.000 2.714 64 E HA 0.380 4.730 4.350 -0.000 0.000 0.219 64 E C 0.528 177.158 176.600 0.049 0.000 0.979 64 E CA 0.643 57.059 56.400 0.026 0.000 1.092 64 E CB 1.373 31.073 29.700 0.001 0.000 1.049 64 E HN 0.957 nan 8.360 nan 0.000 0.487 65 G N 1.400 110.256 108.800 0.093 0.000 2.362 65 G HA2 0.131 4.091 3.960 -0.000 0.000 0.288 65 G HA3 0.131 4.091 3.960 -0.000 0.000 0.288 65 G C -1.473 173.490 174.900 0.104 0.000 1.305 65 G CA -0.647 44.506 45.100 0.087 0.000 0.910 65 G HN 0.029 nan 8.290 nan 0.000 0.518 66 K N -1.305 119.111 120.400 0.026 0.000 2.495 66 K HA 0.803 5.123 4.320 -0.000 0.000 0.268 66 K C -0.999 175.573 176.600 -0.046 0.000 1.008 66 K CA -1.054 55.202 56.287 -0.051 0.000 0.882 66 K CB 2.443 34.808 32.500 -0.225 0.000 1.443 66 K HN 0.597 nan 8.250 nan 0.000 0.447 67 Q N 0.443 120.207 119.800 -0.060 0.000 2.397 67 Q HA 0.378 4.718 4.340 -0.000 0.000 0.260 67 Q C -0.006 175.964 176.000 -0.050 0.000 1.002 67 Q CA 0.357 56.140 55.803 -0.034 0.000 0.716 67 Q CB 1.356 30.090 28.738 -0.005 0.000 1.258 67 Q HN 0.959 nan 8.270 nan 0.000 0.477 68 G N 3.300 112.070 108.800 -0.050 0.000 2.556 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.283 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.283 68 G C 0.179 175.024 174.900 -0.092 0.000 1.177 68 G CA 0.347 45.417 45.100 -0.050 0.000 0.978 68 G HN 0.706 nan 8.290 nan 0.000 0.554 69 D N 1.828 122.177 120.400 -0.084 0.000 2.350 69 D HA 0.425 5.065 4.640 -0.000 0.000 0.213 69 D C 1.461 177.649 176.300 -0.186 0.000 1.031 69 D CA 0.953 54.878 54.000 -0.125 0.000 0.861 69 D CB 0.142 40.909 40.800 -0.054 0.000 0.926 69 D HN 0.779 nan 8.370 nan 0.000 0.520 70 A N 0.136 122.884 122.820 -0.120 0.000 2.287 70 A HA 0.466 4.786 4.320 -0.000 0.000 0.273 70 A C -0.722 176.760 177.584 -0.170 0.000 1.091 70 A CA -0.265 51.740 52.037 -0.053 0.000 0.817 70 A CB 0.432 19.460 19.000 0.046 0.000 1.069 70 A HN -0.014 nan 8.150 nan 0.000 0.492 71 Y N -0.052 120.288 120.300 0.067 0.000 2.457 71 Y HA 0.426 4.976 4.550 -0.000 0.000 0.333 71 Y C 0.449 176.358 175.900 0.014 0.000 1.119 71 Y CA -0.349 57.775 58.100 0.040 0.000 1.143 71 Y CB 1.828 40.300 38.460 0.022 0.000 1.230 71 Y HN 0.491 nan 8.280 nan 0.000 0.469 72 K N 2.366 122.866 120.400 0.166 0.000 2.263 72 K HA 0.541 4.861 4.320 -0.000 0.000 0.272 72 K C -1.425 175.199 176.600 0.041 0.000 1.033 72 K CA -0.549 55.783 56.287 0.074 0.000 0.884 72 K CB 1.467 33.994 32.500 0.044 0.000 1.107 72 K HN 0.318 nan 8.250 nan 0.000 0.460 73 V N 2.896 122.798 119.914 -0.019 0.000 2.459 73 V HA 0.159 4.279 4.120 -0.000 0.000 0.295 73 V C -0.514 175.507 176.094 -0.121 0.000 1.029 73 V CA -0.973 61.273 62.300 -0.090 0.000 0.874 73 V CB 1.807 33.537 31.823 -0.155 0.000 0.985 73 V HN 0.645 nan 8.190 nan 0.000 0.438 74 D N 4.604 124.936 120.400 -0.114 0.000 2.225 74 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 74 D C -0.089 176.119 176.300 -0.152 0.000 1.096 74 D CA 0.171 54.099 54.000 -0.120 0.000 0.863 74 D CB 1.350 42.100 40.800 -0.084 0.000 1.156 74 D HN 0.613 nan 8.370 nan 0.000 0.450 75 I N -2.059 118.399 120.570 -0.185 0.000 3.264 75 I HA 0.680 4.850 4.170 -0.000 0.000 0.315 75 I C -1.245 174.773 176.117 -0.164 0.000 1.154 75 I CA -1.196 59.986 61.300 -0.197 0.000 0.962 75 I CB 2.150 39.970 38.000 -0.301 0.000 1.265 75 I HN -0.041 nan 8.210 nan 0.000 0.463 76 V N 2.160 121.997 119.914 -0.128 0.000 2.357 76 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 76 V C -0.940 175.117 176.094 -0.063 0.000 1.015 76 V CA -0.164 62.084 62.300 -0.086 0.000 0.827 76 V CB 0.906 32.696 31.823 -0.055 0.000 1.018 76 V HN 0.732 nan 8.190 nan 0.000 0.432 77 D N 4.062 124.427 120.400 -0.058 0.000 2.374 77 D HA 0.474 5.114 4.640 -0.000 0.000 0.240 77 D C 1.150 177.467 176.300 0.029 0.000 1.229 77 D CA 1.779 55.794 54.000 0.025 0.000 0.895 77 D CB 0.949 41.807 40.800 0.097 0.000 1.046 77 D HN 0.758 nan 8.370 nan 0.000 0.498 78 G N 3.898 112.716 108.800 0.029 0.000 3.181 78 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.322 78 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.322 78 G C 0.946 175.849 174.900 0.005 0.000 1.246 78 G CA 0.478 45.590 45.100 0.020 0.000 0.989 78 G HN 0.933 nan 8.290 nan 0.000 0.607 79 G N 0.011 108.812 108.800 0.003 0.000 3.274 79 G HA2 0.494 4.454 3.960 -0.000 0.000 0.250 79 G HA3 0.494 4.454 3.960 -0.000 0.000 0.250 79 G C 0.360 175.255 174.900 -0.009 0.000 1.024 79 G CA 1.163 46.261 45.100 -0.004 0.000 0.840 79 G HN 0.748 nan 8.290 nan 0.000 0.522 80 K N 1.789 122.184 120.400 -0.008 0.000 2.211 80 K HA 0.401 4.721 4.320 -0.000 0.000 0.275 80 K C -0.174 176.405 176.600 -0.035 0.000 1.024 80 K CA -0.404 55.875 56.287 -0.014 0.000 0.887 80 K CB 0.691 33.191 32.500 -0.000 0.000 1.084 80 K HN 0.061 nan 8.250 nan 0.000 0.463 81 E N 3.744 123.920 120.200 -0.040 0.000 2.259 81 E HA 0.156 4.506 4.350 -0.000 0.000 0.281 81 E C -0.719 175.837 176.600 -0.074 0.000 1.037 81 E CA -0.108 56.255 56.400 -0.061 0.000 0.854 81 E CB 1.033 30.704 29.700 -0.048 0.000 1.051 81 E HN 0.413 nan 8.360 nan 0.000 0.409 82 K N 1.583 121.910 120.400 -0.123 0.000 2.435 82 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 82 K C -0.885 175.620 176.600 -0.159 0.000 0.954 82 K CA -0.789 55.413 56.287 -0.141 0.000 0.820 82 K CB 2.282 34.654 32.500 -0.213 0.000 1.292 82 K HN 0.266 nan 8.250 nan 0.000 0.436 83 T N 2.039 116.525 114.554 -0.114 0.000 2.771 83 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 83 T C -0.227 174.420 174.700 -0.089 0.000 0.982 83 T CA -0.538 61.506 62.100 -0.093 0.000 0.978 83 T CB 0.416 69.258 68.868 -0.043 0.000 0.930 83 T HN 0.312 nan 8.240 nan 0.000 0.447 84 I N 4.070 124.578 120.570 -0.103 0.000 2.406 84 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 84 I C -0.435 175.699 176.117 0.028 0.000 0.999 84 I CA -1.065 60.203 61.300 -0.052 0.000 1.124 84 I CB 1.598 39.501 38.000 -0.162 0.000 1.289 84 I HN 0.339 nan 8.210 nan 0.000 0.441 85 I N 7.099 127.725 120.570 0.094 0.000 2.325 85 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 85 I C -0.097 176.131 176.117 0.184 0.000 1.019 85 I CA -0.280 61.090 61.300 0.116 0.000 1.302 85 I CB 1.160 39.220 38.000 0.101 0.000 1.401 85 I HN 0.243 nan 8.210 nan 0.000 0.485 86 V N 6.603 126.642 119.914 0.208 0.000 2.891 86 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 86 V C -0.027 176.259 176.094 0.320 0.000 1.171 86 V CA -0.413 62.067 62.300 0.299 0.000 0.943 86 V CB 2.519 34.548 31.823 0.344 0.000 1.037 86 V HN 0.922 nan 8.190 nan 0.000 0.427 87 T N 3.599 118.358 114.554 0.343 0.000 2.882 87 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 87 T C 1.443 176.338 174.700 0.325 0.000 1.014 87 T CA 0.198 62.485 62.100 0.311 0.000 1.049 87 T CB 1.577 70.577 68.868 0.220 0.000 1.001 87 T HN 1.573 nan 8.240 nan 0.000 0.525 88 A N 1.659 124.706 122.820 0.379 0.000 1.948 88 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 88 A C 2.658 180.355 177.584 0.188 0.000 1.177 88 A CA 2.134 54.400 52.037 0.383 0.000 0.636 88 A CB -1.624 17.647 19.000 0.453 0.000 0.815 88 A HN 1.365 nan 8.150 nan 0.000 0.449 89 A N -1.368 121.469 122.820 0.028 0.000 2.032 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 89 A C 1.674 179.093 177.584 -0.276 0.000 1.165 89 A CA 1.655 53.585 52.037 -0.179 0.000 0.645 89 A CB -0.749 18.036 19.000 -0.358 0.000 0.807 89 A HN 0.711 nan 8.150 nan 0.000 0.453 90 H N -1.704 117.468 119.070 0.170 0.000 2.505 90 H HA 0.471 5.027 4.556 -0.000 0.000 0.286 90 H C -0.274 175.177 175.328 0.206 0.000 1.072 90 H CA -0.061 56.111 56.048 0.206 0.000 1.141 90 H CB -0.073 29.852 29.762 0.271 0.000 1.550 90 H HN 0.324 nan 8.280 nan 0.000 0.547 91 L N 0.927 122.250 121.223 0.167 0.000 2.323 91 L HA 0.582 4.922 4.340 -0.000 0.000 0.265 91 L C -0.062 176.853 176.870 0.075 0.000 1.012 91 L CA -0.989 53.856 54.840 0.009 0.000 0.820 91 L CB 2.063 43.938 42.059 -0.307 0.000 1.334 91 L HN -0.101 nan 8.230 nan 0.000 0.427 92 R N 1.380 121.888 120.500 0.014 0.000 2.566 92 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 92 R C -1.096 175.220 176.300 0.026 0.000 1.071 92 R CA -0.929 55.249 56.100 0.131 0.000 0.915 92 R CB 2.373 32.777 30.300 0.173 0.000 1.228 92 R HN 0.613 nan 8.270 nan 0.000 0.449 93 R N 1.309 121.906 120.500 0.163 0.000 2.679 93 R HA 0.002 4.342 4.340 -0.000 0.000 0.268 93 R C 0.349 176.565 176.300 -0.141 0.000 1.044 93 R CA 0.187 56.320 56.100 0.054 0.000 1.105 93 R CB 0.681 31.064 30.300 0.139 0.000 0.989 93 R HN 0.480 nan 8.270 nan 0.000 0.447 94 Q N 2.536 122.158 119.800 -0.297 0.000 2.261 94 Q HA 0.085 4.425 4.340 -0.000 0.000 0.252 94 Q C -0.804 175.153 176.000 -0.072 0.000 0.915 94 Q CA -0.143 55.439 55.803 -0.369 0.000 0.915 94 Q CB 0.849 29.321 28.738 -0.444 0.000 1.204 94 Q HN 0.564 nan 8.270 nan 0.000 0.421 95 E N 0.000 120.226 120.200 0.043 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.429 56.400 0.048 0.000 0.976 95 E CB 0.000 29.712 29.700 0.020 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440