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 1w5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.681 120.490 119.800 0.015 0.000 2.333 2 Q HA 0.651 4.993 4.340 0.003 0.000 0.268 2 Q C -1.084 174.926 176.000 0.016 0.000 1.007 2 Q CA -0.642 55.168 55.803 0.013 0.000 0.810 2 Q CB 1.059 29.809 28.738 0.021 0.000 1.264 2 Q HN 0.366 nan 8.270 nan 0.000 0.452 3 I N 3.937 124.509 120.570 0.004 0.000 2.339 3 I HA 0.273 4.445 4.170 0.003 0.000 0.290 3 I C 0.514 176.625 176.117 -0.011 0.000 0.994 3 I CA -0.720 60.583 61.300 0.005 0.000 1.191 3 I CB 1.671 39.667 38.000 -0.007 0.000 1.343 3 I HN 0.663 nan 8.210 nan 0.000 0.458 4 T N 3.683 118.243 114.554 0.010 0.000 2.849 4 T HA 0.451 4.803 4.350 0.003 0.000 0.284 4 T C 0.449 175.079 174.700 -0.116 0.000 1.004 4 T CA -0.630 61.436 62.100 -0.056 0.000 1.021 4 T CB 1.375 70.293 68.868 0.082 0.000 1.013 4 T HN 0.474 nan 8.240 nan 0.000 0.527 5 L N 0.210 121.246 121.223 -0.312 0.000 2.965 5 L HA 0.317 4.659 4.340 0.003 0.000 0.254 5 L C 1.042 177.773 176.870 -0.232 0.000 1.220 5 L CA -0.564 54.129 54.840 -0.246 0.000 1.023 5 L CB -0.313 41.592 42.059 -0.255 0.000 1.355 5 L HN 0.781 nan 8.230 nan 0.000 0.545 6 W N 0.481 121.775 121.300 -0.010 0.000 2.402 6 W HA -0.082 4.580 4.660 0.003 0.000 0.286 6 W C 1.039 177.552 176.519 -0.011 0.000 1.221 6 W CA 0.089 57.428 57.345 -0.010 0.000 1.257 6 W CB 0.065 29.521 29.460 -0.007 0.000 1.120 6 W HN 0.201 nan 8.180 nan 0.000 0.551 7 Q N -0.998 118.913 119.800 0.185 0.000 2.496 7 Q HA 0.375 4.717 4.340 0.003 0.000 0.286 7 Q C -0.293 175.734 176.000 0.045 0.000 1.103 7 Q CA -0.973 54.892 55.803 0.104 0.000 0.813 7 Q CB 1.025 29.821 28.738 0.097 0.000 1.444 7 Q HN -0.132 nan 8.270 nan 0.000 0.443 8 R N 2.070 122.586 120.500 0.027 0.000 2.585 8 R HA 0.094 4.436 4.340 0.003 0.000 0.275 8 R C -1.898 174.406 176.300 0.005 0.000 1.018 8 R CA -0.928 55.175 56.100 0.006 0.000 1.072 8 R CB -0.077 30.225 30.300 0.003 0.000 0.953 8 R HN 0.380 nan 8.270 nan 0.000 0.419 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.727 176.570 177.300 -0.006 0.000 1.769 9 P CA 0.215 63.311 63.100 -0.007 0.000 1.102 9 P CB 0.157 31.844 31.700 -0.021 0.000 1.937 10 L N 3.447 124.671 121.223 0.002 0.000 2.312 10 L HA 0.533 4.875 4.340 0.003 0.000 0.281 10 L C 0.846 177.718 176.870 0.003 0.000 1.070 10 L CA -0.821 54.020 54.840 0.001 0.000 0.805 10 L CB 1.667 43.729 42.059 0.004 0.000 1.174 10 L HN 0.140 nan 8.230 nan 0.000 0.434 11 V N -0.808 119.107 119.914 0.001 0.000 3.130 11 V HA 0.601 4.723 4.120 0.003 0.000 0.310 11 V C -0.243 175.854 176.094 0.005 0.000 1.158 11 V CA -0.651 61.651 62.300 0.004 0.000 1.029 11 V CB 1.953 33.777 31.823 0.001 0.000 1.057 11 V HN 0.630 nan 8.190 nan 0.000 0.436 12 T N 3.999 118.559 114.554 0.009 0.000 2.806 12 T HA 0.707 5.059 4.350 0.003 0.000 0.290 12 T C -0.042 174.664 174.700 0.011 0.000 0.966 12 T CA 0.028 62.133 62.100 0.008 0.000 1.060 12 T CB 0.559 69.433 68.868 0.010 0.000 0.927 12 T HN 0.944 nan 8.240 nan 0.000 0.485 13 I N -0.134 120.440 120.570 0.006 0.000 2.846 13 I HA 0.756 4.928 4.170 0.003 0.000 0.307 13 I C -0.660 175.458 176.117 0.003 0.000 1.053 13 I CA -1.247 60.057 61.300 0.007 0.000 1.050 13 I CB 2.211 40.213 38.000 0.002 0.000 1.239 13 I HN 0.363 nan 8.210 nan 0.000 0.439 14 K N 5.477 125.880 120.400 0.004 0.000 2.413 14 K HA 0.693 5.015 4.320 0.003 0.000 0.257 14 K C -1.826 174.771 176.600 -0.006 0.000 0.946 14 K CA -0.687 55.599 56.287 -0.001 0.000 0.823 14 K CB 2.099 34.600 32.500 0.002 0.000 1.109 14 K HN 0.845 nan 8.250 nan 0.000 0.427 15 I N 2.536 123.096 120.570 -0.016 0.000 2.644 15 I HA 0.337 4.509 4.170 0.003 0.000 0.291 15 I C 0.282 176.378 176.117 -0.035 0.000 1.180 15 I CA 0.056 61.342 61.300 -0.025 0.000 1.040 15 I CB 1.815 39.795 38.000 -0.032 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.577 113.354 108.800 -0.037 0.000 2.258 16 G HA2 -0.143 3.819 3.960 0.003 0.000 0.274 16 G HA3 -0.143 3.819 3.960 0.003 0.000 0.274 16 G C 1.057 175.939 174.900 -0.030 0.000 1.021 16 G CA 0.561 45.636 45.100 -0.042 0.000 0.798 16 G HN 2.166 nan 8.290 nan 0.000 0.507 17 G N -2.112 106.676 108.800 -0.021 0.000 2.162 17 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 17 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 17 G C 0.165 175.055 174.900 -0.016 0.000 0.976 17 G CA 1.159 46.250 45.100 -0.016 0.000 0.655 17 G HN 1.195 nan 8.290 nan 0.000 0.533 18 Q N -0.744 119.044 119.800 -0.020 0.000 2.309 18 Q HA 0.718 5.060 4.340 0.003 0.000 0.264 18 Q C -0.068 175.922 176.000 -0.015 0.000 1.008 18 Q CA -0.804 54.988 55.803 -0.019 0.000 0.853 18 Q CB 2.035 30.757 28.738 -0.026 0.000 1.314 18 Q HN 0.292 nan 8.270 nan 0.000 0.448 19 L N 2.491 123.707 121.223 -0.012 0.000 2.275 19 L HA 0.501 4.843 4.340 0.003 0.000 0.288 19 L C -0.289 176.575 176.870 -0.009 0.000 1.046 19 L CA -0.218 54.617 54.840 -0.008 0.000 0.805 19 L CB 0.790 42.846 42.059 -0.004 0.000 1.193 19 L HN 0.441 nan 8.230 nan 0.000 0.426 20 K N 2.263 122.658 120.400 -0.009 0.000 2.480 20 K HA 0.420 4.742 4.320 0.003 0.000 0.258 20 K C -1.178 175.418 176.600 -0.006 0.000 0.990 20 K CA -0.882 55.399 56.287 -0.010 0.000 0.857 20 K CB 2.824 35.315 32.500 -0.015 0.000 1.384 20 K HN 0.425 nan 8.250 nan 0.000 0.446 21 E N 0.932 121.128 120.200 -0.006 0.000 2.197 21 E HA 0.548 4.900 4.350 0.003 0.000 0.281 21 E C -1.566 175.030 176.600 -0.006 0.000 0.995 21 E CA -0.559 55.838 56.400 -0.004 0.000 0.808 21 E CB 1.351 31.050 29.700 -0.003 0.000 1.093 21 E HN 0.618 nan 8.360 nan 0.000 0.394 22 A N 3.886 126.702 122.820 -0.005 0.000 2.515 22 A HA 0.537 4.859 4.320 0.003 0.000 0.296 22 A C -1.755 175.824 177.584 -0.008 0.000 1.094 22 A CA -0.788 51.244 52.037 -0.008 0.000 0.718 22 A CB 1.350 20.346 19.000 -0.008 0.000 1.307 22 A HN 0.570 nan 8.150 nan 0.000 0.408 23 L N 1.299 122.515 121.223 -0.011 0.000 2.289 23 L HA 0.541 4.883 4.340 0.003 0.000 0.285 23 L C -0.724 176.136 176.870 -0.016 0.000 1.049 23 L CA -0.270 54.562 54.840 -0.013 0.000 0.804 23 L CB 0.783 42.833 42.059 -0.015 0.000 1.195 23 L HN 0.583 nan 8.230 nan 0.000 0.428 24 L N 5.077 126.289 121.223 -0.019 0.000 2.407 24 L HA 0.254 4.596 4.340 0.003 0.000 0.282 24 L C -0.417 176.438 176.870 -0.026 0.000 1.110 24 L CA -0.021 54.805 54.840 -0.023 0.000 0.863 24 L CB 0.210 42.253 42.059 -0.027 0.000 1.207 24 L HN 0.588 nan 8.230 nan 0.000 0.454 25 D N 2.105 122.491 120.400 -0.024 0.000 2.464 25 D HA 0.099 4.741 4.640 0.003 0.000 0.243 25 D C 1.238 177.523 176.300 -0.026 0.000 1.104 25 D CA -0.361 53.623 54.000 -0.027 0.000 0.883 25 D CB 1.471 42.255 40.800 -0.025 0.000 1.050 25 D HN 0.571 nan 8.370 nan 0.000 0.524 26 T N -0.232 114.305 114.554 -0.028 0.000 3.007 26 T HA 0.004 4.356 4.350 0.003 0.000 0.270 26 T C 1.693 176.379 174.700 -0.025 0.000 1.107 26 T CA 0.717 62.803 62.100 -0.024 0.000 1.118 26 T CB 0.075 68.928 68.868 -0.024 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.666 109.448 108.800 -0.031 0.000 2.880 27 G HA2 0.482 4.444 3.960 0.003 0.000 0.209 27 G HA3 0.482 4.444 3.960 0.003 0.000 0.209 27 G C 0.488 175.369 174.900 -0.032 0.000 1.157 27 G CA 0.036 45.117 45.100 -0.033 0.000 0.779 27 G HN 0.812 nan 8.290 nan 0.000 0.539 28 A N 0.543 123.346 122.820 -0.028 0.000 2.260 28 A HA 0.514 4.836 4.320 0.003 0.000 0.308 28 A C 0.742 178.316 177.584 -0.016 0.000 1.254 28 A CA -0.474 51.548 52.037 -0.026 0.000 0.874 28 A CB 0.760 19.745 19.000 -0.024 0.000 1.153 28 A HN 0.068 nan 8.150 nan 0.000 0.527 29 D N 1.072 121.464 120.400 -0.014 0.000 2.117 29 D HA -0.053 4.589 4.640 0.003 0.000 0.198 29 D C 0.078 176.380 176.300 0.003 0.000 0.982 29 D CA 1.457 55.454 54.000 -0.004 0.000 0.828 29 D CB 0.262 41.062 40.800 -0.000 0.000 0.967 29 D HN 0.628 nan 8.370 nan 0.000 0.464 30 D N -0.405 119.997 120.400 0.004 0.000 2.525 30 D HA 0.283 4.925 4.640 0.003 0.000 0.249 30 D C -0.306 175.999 176.300 0.009 0.000 1.072 30 D CA -0.293 53.715 54.000 0.013 0.000 1.067 30 D CB 1.439 42.252 40.800 0.023 0.000 1.282 30 D HN -0.258 nan 8.370 nan 0.000 0.587 31 T N 0.462 115.027 114.554 0.017 0.000 2.771 31 T HA 0.445 4.797 4.350 0.003 0.000 0.281 31 T C -0.646 174.066 174.700 0.019 0.000 0.982 31 T CA -0.522 61.586 62.100 0.014 0.000 0.978 31 T CB 1.205 70.082 68.868 0.016 0.000 0.930 31 T HN 0.117 nan 8.240 nan 0.000 0.447 32 V N 6.129 126.048 119.914 0.009 0.000 2.638 32 V HA 0.682 4.804 4.120 0.003 0.000 0.306 32 V C -1.415 174.678 176.094 -0.000 0.000 1.052 32 V CA -0.774 61.533 62.300 0.011 0.000 0.885 32 V CB 1.319 33.146 31.823 0.007 0.000 0.999 32 V HN 0.777 nan 8.190 nan 0.000 0.424 33 L N 5.349 126.570 121.223 -0.003 0.000 2.319 33 L HA 0.628 4.970 4.340 0.003 0.000 0.267 33 L C 0.339 177.196 176.870 -0.021 0.000 1.011 33 L CA -0.861 53.969 54.840 -0.016 0.000 0.818 33 L CB 2.010 44.054 42.059 -0.026 0.000 1.316 33 L HN 0.807 nan 8.230 nan 0.000 0.432 34 E N 0.915 121.100 120.200 -0.024 0.000 2.425 34 E HA 0.025 4.377 4.350 0.003 0.000 0.258 34 E C -0.697 175.881 176.600 -0.038 0.000 1.151 34 E CA -0.720 55.664 56.400 -0.027 0.000 0.958 34 E CB 0.528 30.213 29.700 -0.024 0.000 0.968 34 E HN 0.326 nan 8.360 nan 0.000 0.451 35 E N 1.467 121.643 120.200 -0.040 0.000 2.765 35 E HA -0.060 4.292 4.350 0.003 0.000 0.256 35 E C 0.106 176.671 176.600 -0.059 0.000 0.935 35 E CA 0.999 57.367 56.400 -0.053 0.000 0.954 35 E CB 0.028 29.699 29.700 -0.048 0.000 0.908 35 E HN 0.539 nan 8.360 nan 0.000 0.500 36 M N -0.571 118.982 119.600 -0.080 0.000 2.790 36 M HA 0.309 4.791 4.480 0.003 0.000 0.272 36 M C -0.819 175.407 176.300 -0.124 0.000 1.168 36 M CA -0.868 54.379 55.300 -0.090 0.000 0.829 36 M CB 1.814 34.359 32.600 -0.092 0.000 1.675 36 M HN 0.097 nan 8.290 nan 0.000 0.505 37 S N 1.274 116.906 115.700 -0.113 0.000 2.475 37 S HA 0.787 5.259 4.470 0.003 0.000 0.281 37 S C -1.024 173.457 174.600 -0.199 0.000 1.198 37 S CA -0.595 57.532 58.200 -0.122 0.000 1.063 37 S CB 0.281 63.445 63.200 -0.060 0.000 0.972 37 S HN 0.591 nan 8.310 nan 0.000 0.486 38 L N 5.811 126.834 121.223 -0.333 0.000 2.354 38 L HA 0.631 4.973 4.340 0.003 0.000 0.264 38 L C -1.988 174.763 176.870 -0.198 0.000 1.008 38 L CA -2.180 52.391 54.840 -0.447 0.000 0.819 38 L CB 2.420 43.849 42.059 -1.049 0.000 1.339 38 L HN 0.545 nan 8.230 nan 0.000 0.420 39 P HA 0.424 nan 4.420 nan 0.000 0.276 39 P C -0.116 177.317 177.300 0.221 0.000 1.244 39 P CA 0.184 63.333 63.100 0.082 0.000 0.801 39 P CB 1.463 33.189 31.700 0.043 0.000 1.006 40 G N 0.190 109.122 108.800 0.220 0.000 2.757 40 G HA2 -0.148 3.814 3.960 0.003 0.000 0.638 40 G HA3 -0.148 3.814 3.960 0.003 0.000 0.638 40 G C -0.697 174.371 174.900 0.280 0.000 1.344 40 G CA -0.554 44.681 45.100 0.225 0.000 0.855 40 G HN 0.842 nan 8.290 nan 0.000 0.537 41 R N -0.411 120.169 120.500 0.133 0.000 2.546 41 R HA 0.664 5.006 4.340 0.003 0.000 0.266 41 R C 0.251 176.505 176.300 -0.077 0.000 1.086 41 R CA -0.264 55.830 56.100 -0.010 0.000 1.160 41 R CB 0.526 30.751 30.300 -0.125 0.000 1.138 41 R HN 0.924 nan 8.270 nan 0.000 0.567 42 W N 0.829 121.941 121.300 -0.314 0.000 3.062 42 W HA 0.501 5.163 4.660 0.003 0.000 0.336 42 W C -1.621 174.733 176.519 -0.275 0.000 1.224 42 W CA -1.058 55.968 57.345 -0.530 0.000 1.159 42 W CB 0.665 29.497 29.460 -1.046 0.000 1.454 42 W HN 0.367 nan 8.180 nan 0.000 0.569 43 K N 2.248 122.662 120.400 0.023 0.000 2.316 43 K HA 0.449 4.771 4.320 0.003 0.000 0.251 43 K C -2.480 174.261 176.600 0.234 0.000 0.934 43 K CA -1.731 54.549 56.287 -0.012 0.000 0.802 43 K CB 2.834 35.314 32.500 -0.033 0.000 1.171 43 K HN 0.031 nan 8.250 nan 0.000 0.426 44 P HA 0.155 nan 4.420 nan 0.000 0.278 44 P C -1.253 176.129 177.300 0.136 0.000 1.238 44 P CA -0.290 62.972 63.100 0.269 0.000 0.794 44 P CB 1.132 32.980 31.700 0.247 0.000 0.955 45 K N 1.809 122.281 120.400 0.120 0.000 2.556 45 K HA 0.592 4.914 4.320 0.003 0.000 0.274 45 K C -1.522 175.138 176.600 0.101 0.000 0.966 45 K CA -0.948 55.395 56.287 0.094 0.000 0.865 45 K CB 1.798 34.351 32.500 0.088 0.000 1.444 45 K HN 0.264 nan 8.250 nan 0.000 0.433 46 M N 4.521 124.191 119.600 0.117 0.000 2.243 46 M HA 0.490 4.972 4.480 0.003 0.000 0.324 46 M C -1.117 175.349 176.300 0.277 0.000 1.031 46 M CA -0.768 54.642 55.300 0.182 0.000 0.949 46 M CB 1.246 33.923 32.600 0.129 0.000 1.615 46 M HN 0.501 nan 8.290 nan 0.000 0.430 47 I N 1.120 121.843 120.570 0.254 0.000 2.509 47 I HA 0.989 5.161 4.170 0.003 0.000 0.293 47 I C -0.163 175.882 176.117 -0.120 0.000 1.020 47 I CA -0.846 60.526 61.300 0.121 0.000 1.088 47 I CB 2.030 40.048 38.000 0.030 0.000 1.267 47 I HN 0.689 nan 8.210 nan 0.000 0.430 48 G N 2.774 111.211 108.800 -0.605 0.000 2.452 48 G HA2 0.762 4.724 3.960 0.003 0.000 0.324 48 G HA3 0.762 4.724 3.960 0.003 0.000 0.324 48 G C -0.591 173.936 174.900 -0.621 0.000 1.214 48 G CA -0.570 43.719 45.100 -1.351 0.000 0.947 48 G HN 1.081 nan 8.290 nan 0.000 0.478 49 G N -0.037 108.491 108.800 -0.453 0.000 2.976 49 G HA2 0.488 4.450 3.960 0.003 0.000 0.276 49 G HA3 0.488 4.450 3.960 0.003 0.000 0.276 49 G C -1.006 173.784 174.900 -0.183 0.000 1.207 49 G CA -0.886 44.068 45.100 -0.243 0.000 0.803 49 G HN 0.617 nan 8.290 nan 0.000 0.572 50 I N 1.479 121.982 120.570 -0.111 0.000 2.618 50 I HA 0.376 4.548 4.170 0.003 0.000 0.284 50 I C 1.468 177.548 176.117 -0.062 0.000 1.146 50 I CA 2.145 63.401 61.300 -0.074 0.000 1.425 50 I CB 0.919 38.889 38.000 -0.051 0.000 1.383 50 I HN 1.213 nan 8.210 nan 0.000 0.562 51 G N 3.155 111.930 108.800 -0.040 0.000 2.258 51 G HA2 0.085 4.047 3.960 0.003 0.000 0.233 51 G HA3 0.085 4.047 3.960 0.003 0.000 0.233 51 G C 0.563 175.464 174.900 0.003 0.000 1.006 51 G CA -0.254 44.836 45.100 -0.017 0.000 0.620 51 G HN 1.628 nan 8.290 nan 0.000 0.511 52 G N -1.251 107.530 108.800 -0.031 0.000 2.280 52 G HA2 0.444 4.406 3.960 0.003 0.000 0.277 52 G HA3 0.444 4.406 3.960 0.003 0.000 0.277 52 G C -0.699 174.166 174.900 -0.059 0.000 1.288 52 G CA -0.126 45.005 45.100 0.051 0.000 1.075 52 G HN 1.059 nan 8.290 nan 0.000 0.480 53 F N 0.760 120.711 119.950 0.003 0.000 2.483 53 F HA 0.840 5.367 4.527 -0.000 0.000 0.329 53 F C 0.988 176.791 175.800 0.004 0.000 1.064 53 F CA -0.557 57.446 58.000 0.005 0.000 0.986 53 F CB 1.802 40.806 39.000 0.007 0.000 1.218 53 F HN 0.633 nan 8.300 nan 0.000 0.484 54 I N -0.872 119.810 120.570 0.188 0.000 2.828 54 I HA 0.556 4.728 4.170 0.003 0.000 0.302 54 I C -1.144 175.040 176.117 0.112 0.000 1.101 54 I CA -1.165 60.200 61.300 0.109 0.000 1.031 54 I CB 2.261 40.291 38.000 0.049 0.000 1.231 54 I HN 0.462 nan 8.210 nan 0.000 0.427 55 K N 4.248 124.694 120.400 0.077 0.000 2.201 55 K HA 0.676 4.997 4.320 0.003 0.000 0.278 55 K C -0.816 175.808 176.600 0.039 0.000 1.027 55 K CA -0.556 55.771 56.287 0.067 0.000 0.909 55 K CB 1.482 34.014 32.500 0.054 0.000 1.062 55 K HN 0.687 nan 8.250 nan 0.000 0.465 56 V N 0.728 120.670 119.914 0.045 0.000 3.141 56 V HA 0.634 4.756 4.120 0.003 0.000 0.312 56 V C -0.926 175.176 176.094 0.013 0.000 1.157 56 V CA -1.282 61.028 62.300 0.017 0.000 1.041 56 V CB 1.776 33.621 31.823 0.036 0.000 1.071 56 V HN 0.768 nan 8.190 nan 0.000 0.441 57 R N 1.325 121.800 120.500 -0.042 0.000 2.338 57 R HA 0.479 4.821 4.340 0.003 0.000 0.317 57 R C -0.683 175.645 176.300 0.045 0.000 0.968 57 R CA -0.444 55.607 56.100 -0.081 0.000 0.849 57 R CB 1.796 31.782 30.300 -0.522 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.471 123.317 119.800 0.077 0.000 2.303 58 Q HA 0.203 4.545 4.340 0.003 0.000 0.257 58 Q C -1.444 174.544 176.000 -0.021 0.000 0.941 58 Q CA -0.383 55.465 55.803 0.076 0.000 0.931 58 Q CB 0.723 29.507 28.738 0.077 0.000 1.215 58 Q HN 0.512 nan 8.270 nan 0.000 0.437 59 Y N 2.296 122.669 120.300 0.122 0.000 2.377 59 Y HA 0.341 4.893 4.550 0.003 0.000 0.339 59 Y C -0.112 175.834 175.900 0.076 0.000 1.011 59 Y CA -0.701 57.469 58.100 0.117 0.000 1.093 59 Y CB 1.620 40.134 38.460 0.091 0.000 1.201 59 Y HN 0.597 nan 8.280 nan 0.000 0.455 60 D N 1.477 121.995 120.400 0.196 0.000 2.326 60 D HA 0.213 4.855 4.640 0.003 0.000 0.248 60 D C -0.331 176.037 176.300 0.115 0.000 1.001 60 D CA -0.521 53.553 54.000 0.124 0.000 0.961 60 D CB 1.495 42.342 40.800 0.077 0.000 1.183 60 D HN 0.489 nan 8.370 nan 0.000 0.502 61 Q N -0.320 119.527 119.800 0.079 0.000 2.453 61 Q HA -0.153 4.189 4.340 0.003 0.000 0.294 61 Q C -0.796 175.242 176.000 0.063 0.000 1.295 61 Q CA 0.483 56.324 55.803 0.063 0.000 0.853 61 Q CB -0.890 27.881 28.738 0.056 0.000 1.193 61 Q HN 0.339 nan 8.270 nan 0.000 0.461 62 I N 0.719 121.329 120.570 0.066 0.000 2.396 62 I HA 0.244 4.416 4.170 0.003 0.000 0.292 62 I C 0.438 176.572 176.117 0.029 0.000 0.999 62 I CA -0.863 60.464 61.300 0.045 0.000 1.310 62 I CB 0.908 38.932 38.000 0.041 0.000 1.404 62 I HN 0.189 nan 8.210 nan 0.000 0.496 63 L N 8.288 129.521 121.223 0.018 0.000 2.292 63 L HA 0.562 4.904 4.340 0.003 0.000 0.284 63 L C -0.554 176.321 176.870 0.009 0.000 1.065 63 L CA 0.322 55.171 54.840 0.015 0.000 0.806 63 L CB 0.493 42.559 42.059 0.013 0.000 1.175 63 L HN 0.381 nan 8.230 nan 0.000 0.431 64 I N 3.961 124.540 120.570 0.014 0.000 2.769 64 I HA 0.389 4.561 4.170 0.003 0.000 0.298 64 I C -0.715 175.416 176.117 0.022 0.000 1.128 64 I CA -0.704 60.603 61.300 0.012 0.000 1.031 64 I CB 2.348 40.354 38.000 0.011 0.000 1.235 64 I HN 0.565 nan 8.210 nan 0.000 0.423 65 E N 5.860 126.073 120.200 0.022 0.000 2.145 65 E HA 0.544 4.896 4.350 0.003 0.000 0.270 65 E C -1.144 175.482 176.600 0.043 0.000 0.906 65 E CA -0.492 55.930 56.400 0.036 0.000 0.761 65 E CB 2.455 32.170 29.700 0.025 0.000 1.116 65 E HN 0.378 nan 8.360 nan 0.000 0.408 66 I N 2.587 123.198 120.570 0.068 0.000 2.390 66 I HA 0.156 4.328 4.170 0.003 0.000 0.283 66 I C -0.128 176.052 176.117 0.105 0.000 1.016 66 I CA -0.755 60.578 61.300 0.055 0.000 1.151 66 I CB 1.156 39.169 38.000 0.022 0.000 1.293 66 I HN 0.723 nan 8.210 nan 0.000 0.458 67 C N 5.248 124.601 119.300 0.088 0.000 4.235 67 C HA -0.160 4.302 4.460 0.003 0.000 0.301 67 C C 1.650 176.768 174.990 0.214 0.000 1.409 67 C CA 0.643 59.736 59.018 0.124 0.000 2.024 67 C CB -2.526 25.275 27.740 0.101 0.000 1.286 67 C HN 1.298 nan 8.230 nan 0.000 0.746 68 G N -1.265 107.607 108.800 0.120 0.000 2.234 68 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 68 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 68 G C -0.283 174.602 174.900 -0.025 0.000 0.987 68 G CA 0.702 45.823 45.100 0.035 0.000 0.625 68 G HN 0.884 nan 8.290 nan 0.000 0.532 69 H N 1.272 120.343 119.070 0.002 0.000 2.604 69 H HA 0.558 5.117 4.556 0.004 0.000 0.306 69 H C 0.477 175.807 175.328 0.003 0.000 1.075 69 H CA -0.104 55.946 56.048 0.003 0.000 1.357 69 H CB 0.860 30.624 29.762 0.003 0.000 1.426 69 H HN 0.250 nan 8.280 nan 0.000 0.470 70 K N 2.281 122.727 120.400 0.076 0.000 2.276 70 K HA 0.636 4.958 4.320 0.003 0.000 0.283 70 K C -0.431 176.204 176.600 0.059 0.000 1.044 70 K CA -0.482 55.835 56.287 0.051 0.000 0.944 70 K CB 1.154 33.667 32.500 0.021 0.000 1.012 70 K HN 0.653 nan 8.250 nan 0.000 0.472 71 A N 3.707 126.555 122.820 0.047 0.000 2.498 71 A HA 0.727 5.049 4.320 0.003 0.000 0.298 71 A C -0.980 176.622 177.584 0.030 0.000 1.075 71 A CA -0.839 51.222 52.037 0.040 0.000 0.714 71 A CB 0.987 20.010 19.000 0.038 0.000 1.299 71 A HN 0.678 nan 8.150 nan 0.000 0.407 72 I N 0.754 121.341 120.570 0.029 0.000 2.545 72 I HA 0.745 4.917 4.170 0.003 0.000 0.292 72 I C 0.498 176.633 176.117 0.031 0.000 1.040 72 I CA -0.297 61.021 61.300 0.029 0.000 1.068 72 I CB 2.463 40.480 38.000 0.027 0.000 1.251 72 I HN 1.002 nan 8.210 nan 0.000 0.424 73 G N 2.743 111.565 108.800 0.036 0.000 2.342 73 G HA2 0.297 4.259 3.960 0.003 0.000 0.297 73 G HA3 0.297 4.259 3.960 0.003 0.000 0.297 73 G C -1.356 173.576 174.900 0.054 0.000 1.313 73 G CA -0.589 44.535 45.100 0.040 0.000 0.830 73 G HN 0.366 nan 8.290 nan 0.000 0.506 74 T N 0.158 114.747 114.554 0.057 0.000 2.884 74 T HA 0.513 4.865 4.350 0.003 0.000 0.298 74 T C -0.173 174.575 174.700 0.080 0.000 0.998 74 T CA 0.070 62.216 62.100 0.078 0.000 1.124 74 T CB 1.260 70.169 68.868 0.069 0.000 0.931 74 T HN 0.605 nan 8.240 nan 0.000 0.531 75 V N 4.935 124.918 119.914 0.115 0.000 2.531 75 V HA 0.441 4.563 4.120 0.003 0.000 0.301 75 V C -0.276 175.909 176.094 0.153 0.000 1.034 75 V CA -0.876 61.483 62.300 0.099 0.000 0.865 75 V CB 1.690 33.550 31.823 0.063 0.000 0.995 75 V HN 0.701 nan 8.190 nan 0.000 0.424 76 L N 4.835 126.121 121.223 0.106 0.000 2.343 76 L HA 0.751 5.093 4.340 0.003 0.000 0.275 76 L C -0.677 176.245 176.870 0.087 0.000 1.056 76 L CA -0.854 54.055 54.840 0.114 0.000 0.804 76 L CB 1.851 43.953 42.059 0.072 0.000 1.203 76 L HN 0.325 nan 8.230 nan 0.000 0.440 77 V N 1.369 121.340 119.914 0.094 0.000 2.531 77 V HA 0.932 5.054 4.120 0.003 0.000 0.301 77 V C 0.241 176.330 176.094 -0.008 0.000 1.034 77 V CA -0.252 62.068 62.300 0.033 0.000 0.865 77 V CB 1.415 33.260 31.823 0.037 0.000 0.995 77 V HN 1.010 nan 8.190 nan 0.000 0.424 78 G N 4.614 113.402 108.800 -0.019 0.000 2.428 78 G HA2 0.471 4.433 3.960 0.003 0.000 0.304 78 G HA3 0.471 4.433 3.960 0.003 0.000 0.304 78 G C -3.047 171.841 174.900 -0.021 0.000 1.303 78 G CA -0.519 44.565 45.100 -0.026 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.142 nan 4.420 nan 0.000 0.238 79 P C 0.288 177.583 177.300 -0.009 0.000 1.714 79 P CA 0.414 63.507 63.100 -0.011 0.000 0.908 79 P CB -0.364 31.332 31.700 -0.006 0.000 1.893 80 T N 2.112 116.659 114.554 -0.011 0.000 2.869 80 T HA 0.227 4.579 4.350 0.003 0.000 0.295 80 T C -0.817 173.875 174.700 -0.013 0.000 0.987 80 T CA -1.784 60.309 62.100 -0.012 0.000 1.109 80 T CB 0.618 69.478 68.868 -0.013 0.000 0.932 80 T HN 0.096 nan 8.240 nan 0.000 0.518 81 P HA 0.074 nan 4.420 nan 0.000 0.223 81 P C 0.255 177.547 177.300 -0.013 0.000 1.151 81 P CA 0.509 63.602 63.100 -0.013 0.000 0.787 81 P CB 0.274 31.966 31.700 -0.013 0.000 0.788 82 V N -0.186 119.719 119.914 -0.014 0.000 3.087 82 V HA 0.345 4.467 4.120 0.003 0.000 0.306 82 V C -1.338 174.747 176.094 -0.014 0.000 1.187 82 V CA -1.129 61.163 62.300 -0.014 0.000 0.999 82 V CB 2.252 34.067 31.823 -0.013 0.000 1.049 82 V HN -0.160 nan 8.190 nan 0.000 0.431 83 N N 4.547 123.239 118.700 -0.013 0.000 2.497 83 N HA 0.425 5.167 4.740 0.003 0.000 0.268 83 N C -0.736 174.767 175.510 -0.013 0.000 1.171 83 N CA 0.348 53.390 53.050 -0.013 0.000 0.948 83 N CB 0.929 39.408 38.487 -0.013 0.000 1.069 83 N HN 0.577 nan 8.380 nan 0.000 0.460 84 I N 3.057 123.620 120.570 -0.012 0.000 2.436 84 I HA 0.286 4.458 4.170 0.003 0.000 0.289 84 I C -0.273 175.839 176.117 -0.009 0.000 1.010 84 I CA -0.733 60.560 61.300 -0.012 0.000 1.098 84 I CB 1.738 39.729 38.000 -0.015 0.000 1.266 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.568 126.131 120.570 -0.011 0.000 2.306 85 I HA 0.343 4.515 4.170 0.003 0.000 0.288 85 I C 0.860 176.971 176.117 -0.010 0.000 1.036 85 I CA 0.071 61.366 61.300 -0.008 0.000 1.221 85 I CB 0.601 38.595 38.000 -0.011 0.000 1.385 85 I HN 0.621 nan 8.210 nan 0.000 0.472 86 G N 5.750 114.547 108.800 -0.006 0.000 2.537 86 G HA2 0.354 4.316 3.960 0.003 0.000 0.297 86 G HA3 0.354 4.316 3.960 0.003 0.000 0.297 86 G C 0.951 175.848 174.900 -0.005 0.000 1.310 86 G CA -0.503 44.593 45.100 -0.007 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.165 120.662 120.500 -0.005 0.000 2.105 87 R HA -0.155 4.187 4.340 0.003 0.000 0.239 87 R C 2.401 178.703 176.300 0.002 0.000 1.135 87 R CA 1.549 57.647 56.100 -0.003 0.000 0.967 87 R CB -0.235 30.064 30.300 -0.002 0.000 0.861 87 R HN 0.724 nan 8.270 nan 0.000 0.442 88 N N 1.168 119.872 118.700 0.007 0.000 2.272 88 N HA -0.195 4.547 4.740 0.003 0.000 0.185 88 N C 1.492 177.010 175.510 0.012 0.000 1.014 88 N CA 1.453 54.510 53.050 0.012 0.000 0.870 88 N CB -0.171 38.327 38.487 0.019 0.000 0.975 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 L N -0.325 120.903 121.223 0.009 0.000 2.537 89 L HA 0.231 4.573 4.340 0.003 0.000 0.224 89 L C 2.391 179.260 176.870 -0.001 0.000 1.065 89 L CA -0.036 54.809 54.840 0.008 0.000 0.860 89 L CB -0.072 41.993 42.059 0.009 0.000 1.086 89 L HN -0.020 nan 8.230 nan 0.000 0.482 90 L N 0.272 121.490 121.223 -0.008 0.000 2.083 90 L HA -0.192 4.150 4.340 0.003 0.000 0.209 90 L C 2.802 179.662 176.870 -0.018 0.000 1.083 90 L CA 1.975 56.804 54.840 -0.019 0.000 0.752 90 L CB -0.914 41.133 42.059 -0.020 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.724 110.826 114.554 -0.007 0.000 2.788 91 T HA -0.197 4.155 4.350 0.003 0.000 0.268 91 T C 1.823 176.524 174.700 0.002 0.000 1.044 91 T CA 0.740 62.838 62.100 -0.003 0.000 1.139 91 T CB -0.230 68.639 68.868 0.003 0.000 0.867 91 T HN 0.229 nan 8.240 nan 0.000 0.454 92 Q N 1.443 121.247 119.800 0.007 0.000 2.224 92 Q HA 0.085 4.427 4.340 0.003 0.000 0.203 92 Q C 2.389 178.403 176.000 0.024 0.000 0.970 92 Q CA 1.106 56.919 55.803 0.018 0.000 0.865 92 Q CB -0.532 28.220 28.738 0.023 0.000 0.922 92 Q HN 0.913 nan 8.270 nan 0.000 0.445 93 I N -4.205 116.365 120.570 0.001 0.000 3.883 93 I HA 0.373 4.545 4.170 0.003 0.000 0.326 93 I C 0.791 176.877 176.117 -0.052 0.000 1.283 93 I CA 0.493 61.780 61.300 -0.022 0.000 1.161 93 I CB -0.119 37.811 38.000 -0.116 0.000 1.012 93 I HN 0.098 nan 8.210 nan 0.000 0.421 94 G N 1.675 110.462 108.800 -0.022 0.000 2.198 94 G HA2 -0.308 3.654 3.960 0.003 0.000 0.257 94 G HA3 -0.308 3.654 3.960 0.003 0.000 0.257 94 G C 0.181 175.057 174.900 -0.040 0.000 1.042 94 G CA 0.120 45.208 45.100 -0.019 0.000 0.791 94 G HN 0.621 nan 8.290 nan 0.000 0.502 95 C N 1.841 121.111 119.300 -0.050 0.000 2.514 95 C HA 0.834 5.296 4.460 0.003 0.000 0.392 95 C C 1.138 176.113 174.990 -0.026 0.000 1.294 95 C CA 0.758 59.746 59.018 -0.050 0.000 1.957 95 C CB -0.266 27.440 27.740 -0.057 0.000 2.541 95 C HN 1.147 nan 8.230 nan 0.000 0.569 96 T N 4.306 118.848 114.554 -0.019 0.000 2.901 96 T HA 0.693 5.045 4.350 0.003 0.000 0.293 96 T C -1.086 173.620 174.700 0.009 0.000 1.084 96 T CA -0.856 61.242 62.100 -0.004 0.000 1.008 96 T CB 1.150 70.015 68.868 -0.005 0.000 1.170 96 T HN 0.389 nan 8.240 nan 0.000 0.509 97 L N 2.361 123.604 121.223 0.034 0.000 2.295 97 L HA 0.619 4.961 4.340 0.003 0.000 0.285 97 L C -0.393 176.546 176.870 0.114 0.000 1.035 97 L CA -0.313 54.572 54.840 0.075 0.000 0.806 97 L CB 1.014 43.132 42.059 0.100 0.000 1.214 97 L HN 0.749 nan 8.230 nan 0.000 0.426 98 N N 3.115 121.896 118.700 0.135 0.000 2.260 98 N HA 0.812 5.554 4.740 0.003 0.000 0.293 98 N C -1.108 174.540 175.510 0.230 0.000 1.058 98 N CA -0.536 52.572 53.050 0.096 0.000 0.824 98 N CB 2.250 40.747 38.487 0.016 0.000 1.551 98 N HN 0.412 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574