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 2i4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLM TQIGMTLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.505 120.317 119.800 0.021 0.000 2.331 2 Q HA 0.658 4.998 4.340 -0.001 0.000 0.267 2 Q C -1.067 174.945 176.000 0.020 0.000 1.006 2 Q CA -0.655 55.158 55.803 0.017 0.000 0.818 2 Q CB 1.142 29.891 28.738 0.018 0.000 1.276 2 Q HN 0.356 nan 8.270 nan 0.000 0.450 3 I N 3.144 123.722 120.570 0.013 0.000 2.330 3 I HA 0.192 4.362 4.170 -0.001 0.000 0.289 3 I C 0.529 176.649 176.117 0.006 0.000 1.001 3 I CA -0.454 60.855 61.300 0.015 0.000 1.193 3 I CB 1.750 39.755 38.000 0.009 0.000 1.345 3 I HN 0.578 nan 8.210 nan 0.000 0.461 4 T N 5.869 120.438 114.554 0.025 0.000 2.856 4 T HA 0.290 4.640 4.350 -0.001 0.000 0.306 4 T C 0.835 175.522 174.700 -0.021 0.000 1.062 4 T CA 0.090 62.191 62.100 0.002 0.000 1.083 4 T CB 0.512 69.450 68.868 0.117 0.000 0.984 4 T HN 0.491 nan 8.240 nan 0.000 0.542 5 L N 2.434 123.583 121.223 -0.124 0.000 2.808 5 L HA 0.258 4.597 4.340 -0.001 0.000 0.246 5 L C 1.422 178.274 176.870 -0.030 0.000 1.153 5 L CA -0.312 54.472 54.840 -0.094 0.000 0.956 5 L CB -0.029 41.943 42.059 -0.145 0.000 1.270 5 L HN 0.794 nan 8.230 nan 0.000 0.528 6 W N 1.010 122.308 121.300 -0.003 0.000 2.350 6 W HA -0.156 4.504 4.660 -0.001 0.000 0.289 6 W C 1.136 177.652 176.519 -0.005 0.000 1.215 6 W CA 0.267 57.610 57.345 -0.003 0.000 1.236 6 W CB 0.133 29.593 29.460 -0.001 0.000 1.130 6 W HN 0.208 nan 8.180 nan 0.000 0.541 7 Q N -1.354 118.581 119.800 0.225 0.000 2.552 7 Q HA 0.357 4.696 4.340 -0.001 0.000 0.289 7 Q C -0.404 175.639 176.000 0.072 0.000 1.097 7 Q CA -0.931 54.947 55.803 0.125 0.000 0.812 7 Q CB 0.989 29.788 28.738 0.101 0.000 1.460 7 Q HN -0.136 nan 8.270 nan 0.000 0.452 8 R N 2.129 122.657 120.500 0.047 0.000 2.484 8 R HA 0.135 4.474 4.340 -0.001 0.000 0.293 8 R C -1.921 174.393 176.300 0.023 0.000 1.023 8 R CA -1.054 55.062 56.100 0.025 0.000 1.037 8 R CB -0.129 30.182 30.300 0.017 0.000 0.951 8 R HN 0.348 nan 8.270 nan 0.000 0.418 9 P HA 0.028 nan 4.420 nan 0.000 0.256 9 P C -0.649 176.655 177.300 0.007 0.000 1.688 9 P CA 0.261 63.367 63.100 0.011 0.000 1.162 9 P CB 0.201 31.901 31.700 0.000 0.000 1.870 10 L N 3.507 124.737 121.223 0.012 0.000 2.375 10 L HA 0.522 4.861 4.340 -0.001 0.000 0.271 10 L C 0.847 177.723 176.870 0.009 0.000 1.107 10 L CA -0.772 54.073 54.840 0.008 0.000 0.806 10 L CB 1.527 43.591 42.059 0.009 0.000 1.146 10 L HN 0.161 nan 8.230 nan 0.000 0.447 11 V N -1.034 118.883 119.914 0.006 0.000 3.159 11 V HA 0.624 4.743 4.120 -0.001 0.000 0.308 11 V C -0.463 175.635 176.094 0.006 0.000 1.190 11 V CA -0.607 61.698 62.300 0.008 0.000 1.037 11 V CB 1.995 33.822 31.823 0.006 0.000 1.060 11 V HN 0.651 nan 8.190 nan 0.000 0.437 12 T N 4.204 118.763 114.554 0.009 0.000 2.770 12 T HA 0.707 5.056 4.350 -0.001 0.000 0.283 12 T C -0.094 174.611 174.700 0.008 0.000 0.988 12 T CA -0.138 61.966 62.100 0.006 0.000 0.957 12 T CB 0.771 69.642 68.868 0.007 0.000 0.930 12 T HN 0.955 nan 8.240 nan 0.000 0.443 13 I N 0.014 120.586 120.570 0.004 0.000 2.707 13 I HA 0.874 5.044 4.170 -0.001 0.000 0.309 13 I C -0.510 175.607 176.117 0.001 0.000 1.001 13 I CA -1.302 60.000 61.300 0.005 0.000 1.129 13 I CB 1.703 39.704 38.000 0.001 0.000 1.308 13 I HN 0.252 nan 8.210 nan 0.000 0.466 14 K N 5.732 126.134 120.400 0.002 0.000 2.394 14 K HA 0.674 4.994 4.320 -0.001 0.000 0.260 14 K C -1.553 175.043 176.600 -0.007 0.000 0.967 14 K CA -0.555 55.731 56.287 -0.002 0.000 0.855 14 K CB 1.075 33.576 32.500 0.002 0.000 1.101 14 K HN 0.816 nan 8.250 nan 0.000 0.433 15 I N 2.807 123.367 120.570 -0.016 0.000 2.610 15 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 15 I C 0.092 176.186 176.117 -0.037 0.000 1.163 15 I CA 0.004 61.288 61.300 -0.026 0.000 1.044 15 I CB 1.677 39.659 38.000 -0.031 0.000 1.251 15 I HN 0.805 nan 8.210 nan 0.000 0.424 16 G N 4.722 113.498 108.800 -0.039 0.000 2.283 16 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.280 16 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.280 16 G C 1.023 175.904 174.900 -0.033 0.000 1.029 16 G CA 0.499 45.571 45.100 -0.045 0.000 0.840 16 G HN 2.141 nan 8.290 nan 0.000 0.505 17 G N -2.110 106.677 108.800 -0.023 0.000 2.155 17 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 17 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 17 G C 0.169 175.059 174.900 -0.017 0.000 0.983 17 G CA 1.269 46.359 45.100 -0.017 0.000 0.676 17 G HN 1.204 nan 8.290 nan 0.000 0.528 18 Q N -1.114 118.673 119.800 -0.021 0.000 2.387 18 Q HA 0.747 5.087 4.340 -0.001 0.000 0.273 18 Q C -0.251 175.739 176.000 -0.015 0.000 1.089 18 Q CA -0.904 54.887 55.803 -0.019 0.000 0.824 18 Q CB 2.066 30.789 28.738 -0.026 0.000 1.367 18 Q HN 0.251 nan 8.270 nan 0.000 0.443 19 L N 1.973 123.189 121.223 -0.012 0.000 2.280 19 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 19 L C -0.538 176.326 176.870 -0.010 0.000 1.023 19 L CA -0.337 54.498 54.840 -0.009 0.000 0.819 19 L CB 0.971 43.027 42.059 -0.005 0.000 1.212 19 L HN 0.357 nan 8.230 nan 0.000 0.420 20 K N 2.835 123.229 120.400 -0.010 0.000 2.378 20 K HA 0.336 4.655 4.320 -0.001 0.000 0.252 20 K C -0.868 175.728 176.600 -0.007 0.000 0.931 20 K CA -0.710 55.571 56.287 -0.010 0.000 0.794 20 K CB 2.713 35.204 32.500 -0.015 0.000 1.181 20 K HN 0.450 nan 8.250 nan 0.000 0.425 21 E N 1.998 122.195 120.200 -0.006 0.000 2.259 21 E HA 0.455 4.804 4.350 -0.001 0.000 0.281 21 E C -1.371 175.227 176.600 -0.004 0.000 1.027 21 E CA -0.415 55.983 56.400 -0.003 0.000 0.838 21 E CB 1.097 30.796 29.700 -0.002 0.000 1.066 21 E HN 0.633 nan 8.360 nan 0.000 0.401 22 A N 3.954 126.772 122.820 -0.003 0.000 2.527 22 A HA 0.528 4.847 4.320 -0.001 0.000 0.293 22 A C -1.747 175.834 177.584 -0.004 0.000 1.117 22 A CA -0.807 51.227 52.037 -0.005 0.000 0.723 22 A CB 1.330 20.326 19.000 -0.006 0.000 1.313 22 A HN 0.559 nan 8.150 nan 0.000 0.411 23 L N 1.022 122.241 121.223 -0.006 0.000 2.257 23 L HA 0.486 4.825 4.340 -0.001 0.000 0.290 23 L C -0.625 176.239 176.870 -0.010 0.000 1.044 23 L CA -0.270 54.566 54.840 -0.007 0.000 0.810 23 L CB 0.577 42.630 42.059 -0.009 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.425 24 L N 5.227 126.444 121.223 -0.010 0.000 2.600 24 L HA 0.128 4.467 4.340 -0.001 0.000 0.278 24 L C -0.271 176.588 176.870 -0.018 0.000 1.139 24 L CA 0.257 55.088 54.840 -0.014 0.000 0.933 24 L CB -0.187 41.864 42.059 -0.014 0.000 1.266 24 L HN 0.591 nan 8.230 nan 0.000 0.471 25 D N 1.824 122.213 120.400 -0.019 0.000 2.453 25 D HA 0.113 4.752 4.640 -0.001 0.000 0.238 25 D C 1.215 177.500 176.300 -0.024 0.000 1.088 25 D CA -0.378 53.609 54.000 -0.022 0.000 0.854 25 D CB 1.482 42.269 40.800 -0.021 0.000 1.076 25 D HN 0.530 nan 8.370 nan 0.000 0.533 26 T N -0.149 114.388 114.554 -0.028 0.000 3.035 26 T HA 0.021 4.371 4.350 -0.001 0.000 0.268 26 T C 1.694 176.376 174.700 -0.030 0.000 1.109 26 T CA 0.652 62.735 62.100 -0.028 0.000 1.119 26 T CB 0.078 68.926 68.868 -0.033 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 0.683 109.463 108.800 -0.033 0.000 2.985 27 G HA2 0.484 4.443 3.960 -0.001 0.000 0.209 27 G HA3 0.484 4.443 3.960 -0.001 0.000 0.209 27 G C 0.475 175.356 174.900 -0.033 0.000 1.165 27 G CA 0.029 45.108 45.100 -0.035 0.000 0.776 27 G HN 0.801 nan 8.290 nan 0.000 0.541 28 A N 0.604 123.407 122.820 -0.028 0.000 2.249 28 A HA 0.513 4.832 4.320 -0.001 0.000 0.314 28 A C 0.752 178.325 177.584 -0.017 0.000 1.290 28 A CA -0.474 51.548 52.037 -0.025 0.000 0.893 28 A CB 0.729 19.715 19.000 -0.022 0.000 1.165 28 A HN 0.052 nan 8.150 nan 0.000 0.530 29 D N 1.099 121.490 120.400 -0.015 0.000 2.097 29 D HA -0.074 4.566 4.640 -0.001 0.000 0.195 29 D C 0.081 176.382 176.300 0.000 0.000 0.989 29 D CA 1.627 55.623 54.000 -0.006 0.000 0.827 29 D CB 0.246 41.045 40.800 -0.002 0.000 0.966 29 D HN 0.611 nan 8.370 nan 0.000 0.456 30 D N -0.648 119.753 120.400 0.002 0.000 2.414 30 D HA 0.233 4.873 4.640 -0.001 0.000 0.241 30 D C -0.370 175.934 176.300 0.007 0.000 1.008 30 D CA -0.328 53.678 54.000 0.010 0.000 1.001 30 D CB 1.641 42.453 40.800 0.021 0.000 1.277 30 D HN -0.235 nan 8.370 nan 0.000 0.538 31 T N 0.584 115.145 114.554 0.012 0.000 2.832 31 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 31 T C -0.017 174.691 174.700 0.013 0.000 0.968 31 T CA -0.319 61.786 62.100 0.008 0.000 1.107 31 T CB 0.611 69.485 68.868 0.010 0.000 0.916 31 T HN 0.023 nan 8.240 nan 0.000 0.517 32 V N 5.546 125.462 119.914 0.004 0.000 2.483 32 V HA 0.535 4.654 4.120 -0.001 0.000 0.297 32 V C -0.298 175.794 176.094 -0.002 0.000 1.027 32 V CA -0.840 61.463 62.300 0.005 0.000 0.855 32 V CB 1.422 33.243 31.823 -0.002 0.000 0.995 32 V HN 0.714 nan 8.190 nan 0.000 0.424 33 L N 3.473 124.694 121.223 -0.003 0.000 2.341 33 L HA 0.614 4.953 4.340 -0.001 0.000 0.267 33 L C 0.504 177.364 176.870 -0.017 0.000 1.009 33 L CA -0.793 54.040 54.840 -0.013 0.000 0.819 33 L CB 2.268 44.315 42.059 -0.020 0.000 1.323 33 L HN 0.815 nan 8.230 nan 0.000 0.425 34 E N 0.958 121.146 120.200 -0.020 0.000 2.409 34 E HA 0.060 4.409 4.350 -0.001 0.000 0.257 34 E C -0.754 175.828 176.600 -0.031 0.000 1.150 34 E CA -0.767 55.620 56.400 -0.022 0.000 0.942 34 E CB 0.542 30.230 29.700 -0.020 0.000 0.979 34 E HN 0.325 nan 8.360 nan 0.000 0.447 35 E N 1.340 121.521 120.200 -0.033 0.000 2.765 35 E HA -0.070 4.280 4.350 -0.001 0.000 0.256 35 E C 0.111 176.683 176.600 -0.046 0.000 0.935 35 E CA 1.017 57.392 56.400 -0.042 0.000 0.954 35 E CB -0.073 29.604 29.700 -0.038 0.000 0.908 35 E HN 0.524 nan 8.360 nan 0.000 0.500 36 M N -0.592 118.971 119.600 -0.062 0.000 2.732 36 M HA 0.345 4.824 4.480 -0.001 0.000 0.272 36 M C -0.805 175.435 176.300 -0.100 0.000 1.203 36 M CA -0.850 54.406 55.300 -0.073 0.000 0.841 36 M CB 1.948 34.501 32.600 -0.079 0.000 1.685 36 M HN 0.075 nan 8.290 nan 0.000 0.492 37 S N 1.342 116.985 115.700 -0.094 0.000 2.499 37 S HA 0.827 5.297 4.470 -0.001 0.000 0.279 37 S C -0.999 173.494 174.600 -0.178 0.000 1.219 37 S CA -0.601 57.537 58.200 -0.103 0.000 1.062 37 S CB 0.384 63.556 63.200 -0.046 0.000 0.978 37 S HN 0.587 nan 8.310 nan 0.000 0.489 38 L N 5.399 126.445 121.223 -0.295 0.000 2.371 38 L HA 0.633 4.972 4.340 -0.001 0.000 0.262 38 L C -1.984 174.761 176.870 -0.209 0.000 1.006 38 L CA -1.990 52.605 54.840 -0.409 0.000 0.818 38 L CB 2.374 43.870 42.059 -0.938 0.000 1.354 38 L HN 0.532 nan 8.230 nan 0.000 0.415 39 P HA 0.476 nan 4.420 nan 0.000 0.278 39 P C -0.129 177.283 177.300 0.186 0.000 1.266 39 P CA 0.089 63.225 63.100 0.061 0.000 0.807 39 P CB 1.357 33.076 31.700 0.031 0.000 1.094 40 G N 0.317 109.235 108.800 0.196 0.000 2.796 40 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.571 40 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.571 40 G C -0.340 174.731 174.900 0.284 0.000 1.370 40 G CA -0.447 44.781 45.100 0.214 0.000 0.856 40 G HN 0.959 nan 8.290 nan 0.000 0.538 41 R N -0.119 120.471 120.500 0.151 0.000 2.577 41 R HA 0.686 5.025 4.340 -0.001 0.000 0.269 41 R C 0.243 176.543 176.300 0.000 0.000 1.084 41 R CA 0.094 56.195 56.100 0.002 0.000 1.163 41 R CB 1.065 31.305 30.300 -0.102 0.000 1.100 41 R HN 1.327 nan 8.270 nan 0.000 0.547 42 W N -0.378 120.779 121.300 -0.238 0.000 3.047 42 W HA 0.598 5.258 4.660 0.001 0.000 0.341 42 W C -1.625 174.746 176.519 -0.248 0.000 1.225 42 W CA -1.186 55.894 57.345 -0.441 0.000 1.150 42 W CB 0.999 29.848 29.460 -1.019 0.000 1.470 42 W HN 0.412 nan 8.180 nan 0.000 0.578 43 K N 2.190 122.686 120.400 0.159 0.000 2.378 43 K HA 0.432 4.752 4.320 -0.001 0.000 0.252 43 K C -2.544 174.230 176.600 0.290 0.000 0.931 43 K CA -1.714 54.639 56.287 0.111 0.000 0.794 43 K CB 2.731 35.245 32.500 0.024 0.000 1.181 43 K HN 0.014 nan 8.250 nan 0.000 0.425 44 P HA 0.108 nan 4.420 nan 0.000 0.275 44 P C -1.205 176.166 177.300 0.119 0.000 1.227 44 P CA -0.243 63.004 63.100 0.245 0.000 0.781 44 P CB 1.012 32.857 31.700 0.241 0.000 0.906 45 K N 2.192 122.645 120.400 0.088 0.000 2.551 45 K HA 0.528 4.848 4.320 -0.001 0.000 0.269 45 K C -1.238 175.410 176.600 0.079 0.000 0.949 45 K CA -0.785 55.545 56.287 0.073 0.000 0.849 45 K CB 1.695 34.237 32.500 0.069 0.000 1.411 45 K HN 0.323 nan 8.250 nan 0.000 0.432 46 M N 5.053 124.714 119.600 0.102 0.000 2.181 46 M HA 0.392 4.872 4.480 -0.001 0.000 0.323 46 M C -0.508 175.961 176.300 0.280 0.000 1.004 46 M CA -0.701 54.700 55.300 0.168 0.000 0.941 46 M CB 0.981 33.646 32.600 0.109 0.000 1.579 46 M HN 0.556 nan 8.290 nan 0.000 0.427 47 I N 0.113 120.828 120.570 0.241 0.000 2.493 47 I HA 0.964 5.134 4.170 -0.001 0.000 0.298 47 I C 0.134 176.189 176.117 -0.104 0.000 0.998 47 I CA -0.782 60.592 61.300 0.123 0.000 1.137 47 I CB 2.015 40.032 38.000 0.030 0.000 1.310 47 I HN 0.627 nan 8.210 nan 0.000 0.445 48 G N 2.581 111.051 108.800 -0.551 0.000 2.448 48 G HA2 0.792 4.752 3.960 -0.001 0.000 0.324 48 G HA3 0.792 4.752 3.960 -0.001 0.000 0.324 48 G C -0.626 173.926 174.900 -0.579 0.000 1.203 48 G CA -0.577 43.793 45.100 -1.216 0.000 0.954 48 G HN 1.101 nan 8.290 nan 0.000 0.480 49 G N -0.518 108.011 108.800 -0.451 0.000 2.753 49 G HA2 0.463 4.423 3.960 -0.001 0.000 0.303 49 G HA3 0.463 4.423 3.960 -0.001 0.000 0.303 49 G C -0.858 173.934 174.900 -0.179 0.000 1.242 49 G CA -0.950 44.005 45.100 -0.241 0.000 0.810 49 G HN 0.697 nan 8.290 nan 0.000 0.515 50 I N 1.724 122.228 120.570 -0.110 0.000 2.598 50 I HA 0.318 4.488 4.170 -0.001 0.000 0.284 50 I C 1.503 177.584 176.117 -0.060 0.000 1.140 50 I CA 1.953 63.210 61.300 -0.072 0.000 1.420 50 I CB 0.757 38.726 38.000 -0.050 0.000 1.387 50 I HN 1.187 nan 8.210 nan 0.000 0.553 51 G N 3.728 112.504 108.800 -0.041 0.000 2.232 51 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.226 51 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.226 51 G C 0.480 175.379 174.900 -0.003 0.000 0.996 51 G CA -0.198 44.892 45.100 -0.018 0.000 0.626 51 G HN 1.492 nan 8.290 nan 0.000 0.509 52 G N -1.258 107.519 108.800 -0.037 0.000 2.352 52 G HA2 0.404 4.364 3.960 -0.001 0.000 0.324 52 G HA3 0.404 4.364 3.960 -0.001 0.000 0.324 52 G C -0.531 174.326 174.900 -0.072 0.000 1.249 52 G CA -0.152 44.964 45.100 0.028 0.000 1.053 52 G HN 1.086 nan 8.290 nan 0.000 0.492 53 F N 0.695 120.644 119.950 -0.001 0.000 2.440 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.328 53 F C 1.073 176.872 175.800 -0.002 0.000 1.070 53 F CA -0.314 57.686 58.000 -0.000 0.000 1.011 53 F CB 1.703 40.704 39.000 0.001 0.000 1.226 53 F HN 0.648 nan 8.300 nan 0.000 0.491 54 I N -0.831 119.848 120.570 0.182 0.000 2.769 54 I HA 0.543 4.713 4.170 -0.001 0.000 0.298 54 I C -1.146 175.031 176.117 0.100 0.000 1.128 54 I CA -1.125 60.236 61.300 0.101 0.000 1.031 54 I CB 2.230 40.256 38.000 0.043 0.000 1.235 54 I HN 0.478 nan 8.210 nan 0.000 0.423 55 K N 4.564 125.002 120.400 0.063 0.000 2.172 55 K HA 0.703 5.022 4.320 -0.001 0.000 0.276 55 K C -0.827 175.782 176.600 0.015 0.000 1.013 55 K CA -0.556 55.759 56.287 0.046 0.000 0.913 55 K CB 1.536 34.056 32.500 0.032 0.000 1.055 55 K HN 0.702 nan 8.250 nan 0.000 0.461 56 V N 0.555 120.476 119.914 0.011 0.000 3.160 56 V HA 0.619 4.739 4.120 -0.001 0.000 0.310 56 V C -1.128 174.930 176.094 -0.060 0.000 1.181 56 V CA -1.265 61.020 62.300 -0.024 0.000 1.047 56 V CB 1.834 33.660 31.823 0.006 0.000 1.068 56 V HN 0.790 nan 8.190 nan 0.000 0.441 57 R N 1.619 122.034 120.500 -0.142 0.000 2.295 57 R HA 0.471 4.810 4.340 -0.001 0.000 0.324 57 R C -0.679 175.548 176.300 -0.122 0.000 0.968 57 R CA -0.434 55.500 56.100 -0.277 0.000 0.837 57 R CB 1.840 31.651 30.300 -0.815 0.000 1.133 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.596 123.372 119.800 -0.040 0.000 2.322 58 Q HA 0.178 4.517 4.340 -0.001 0.000 0.256 58 Q C -1.402 174.573 176.000 -0.042 0.000 0.960 58 Q CA -0.308 55.506 55.803 0.018 0.000 0.934 58 Q CB 0.626 29.396 28.738 0.053 0.000 1.200 58 Q HN 0.506 nan 8.270 nan 0.000 0.435 59 Y N 2.592 122.958 120.300 0.109 0.000 2.352 59 Y HA 0.331 4.880 4.550 -0.001 0.000 0.339 59 Y C -0.189 175.756 175.900 0.074 0.000 0.992 59 Y CA -0.743 57.425 58.100 0.114 0.000 1.100 59 Y CB 1.531 40.043 38.460 0.086 0.000 1.192 59 Y HN 0.599 nan 8.280 nan 0.000 0.458 60 D N 2.314 122.840 120.400 0.210 0.000 2.326 60 D HA 0.192 4.832 4.640 -0.001 0.000 0.248 60 D C -0.502 175.869 176.300 0.118 0.000 1.001 60 D CA -0.372 53.706 54.000 0.131 0.000 0.961 60 D CB 1.259 42.110 40.800 0.086 0.000 1.183 60 D HN 0.431 nan 8.370 nan 0.000 0.502 61 Q N 0.114 119.963 119.800 0.081 0.000 2.452 61 Q HA -0.154 4.186 4.340 -0.001 0.000 0.318 61 Q C -0.687 175.349 176.000 0.060 0.000 1.386 61 Q CA 0.647 56.487 55.803 0.062 0.000 0.872 61 Q CB -1.400 27.372 28.738 0.056 0.000 1.151 61 Q HN 0.408 nan 8.270 nan 0.000 0.417 62 I N 1.033 121.637 120.570 0.056 0.000 2.336 62 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 62 I C 0.668 176.798 176.117 0.021 0.000 0.991 62 I CA -1.208 60.112 61.300 0.033 0.000 1.227 62 I CB 1.283 39.297 38.000 0.024 0.000 1.366 62 I HN 0.256 nan 8.210 nan 0.000 0.466 63 L N 8.600 129.831 121.223 0.013 0.000 2.319 63 L HA 0.466 4.805 4.340 -0.001 0.000 0.280 63 L C -0.545 176.330 176.870 0.007 0.000 1.099 63 L CA 0.547 55.395 54.840 0.013 0.000 0.828 63 L CB 0.149 42.215 42.059 0.012 0.000 1.150 63 L HN 0.367 nan 8.230 nan 0.000 0.442 64 I N 4.712 125.289 120.570 0.013 0.000 2.569 64 I HA 0.338 4.508 4.170 -0.001 0.000 0.290 64 I C -0.581 175.549 176.117 0.023 0.000 1.088 64 I CA -0.634 60.673 61.300 0.011 0.000 1.047 64 I CB 2.025 40.030 38.000 0.008 0.000 1.237 64 I HN 0.561 nan 8.210 nan 0.000 0.421 65 E N 6.959 127.172 120.200 0.022 0.000 2.109 65 E HA 0.617 4.967 4.350 -0.001 0.000 0.278 65 E C -1.045 175.578 176.600 0.039 0.000 0.954 65 E CA -0.379 56.042 56.400 0.035 0.000 0.779 65 E CB 2.041 31.756 29.700 0.025 0.000 1.093 65 E HN 0.399 nan 8.360 nan 0.000 0.401 66 I N 1.437 122.044 120.570 0.062 0.000 2.619 66 I HA 0.139 4.309 4.170 -0.001 0.000 0.292 66 I C 0.019 176.199 176.117 0.105 0.000 1.100 66 I CA -0.997 60.335 61.300 0.054 0.000 1.043 66 I CB 1.976 39.989 38.000 0.022 0.000 1.239 66 I HN 0.696 nan 8.210 nan 0.000 0.420 67 C N 4.625 123.980 119.300 0.091 0.000 4.274 67 C HA -0.162 4.297 4.460 -0.001 0.000 0.297 67 C C 1.603 176.720 174.990 0.213 0.000 1.446 67 C CA 0.824 59.923 59.018 0.135 0.000 2.016 67 C CB -2.542 25.269 27.740 0.119 0.000 1.273 67 C HN 1.377 nan 8.230 nan 0.000 0.782 68 G N -1.714 107.157 108.800 0.119 0.000 2.241 68 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 68 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 68 G C -0.042 174.840 174.900 -0.030 0.000 0.998 68 G CA 0.506 45.621 45.100 0.025 0.000 0.621 68 G HN 0.837 nan 8.290 nan 0.000 0.519 69 H N 0.444 119.516 119.070 0.003 0.000 2.505 69 H HA 0.519 5.074 4.556 -0.001 0.000 0.351 69 H C -0.295 175.035 175.328 0.003 0.000 1.151 69 H CA 0.047 56.097 56.048 0.003 0.000 1.339 69 H CB 1.081 30.846 29.762 0.004 0.000 1.483 69 H HN 0.046 nan 8.280 nan 0.000 0.558 70 K N 1.434 121.901 120.400 0.112 0.000 2.484 70 K HA 0.420 4.739 4.320 -0.001 0.000 0.226 70 K C -0.492 176.146 176.600 0.063 0.000 1.031 70 K CA -0.335 55.990 56.287 0.064 0.000 1.026 70 K CB 1.536 34.055 32.500 0.032 0.000 1.412 70 K HN 0.579 nan 8.250 nan 0.000 0.492 71 A N 2.863 125.718 122.820 0.059 0.000 2.256 71 A HA 0.771 5.090 4.320 -0.001 0.000 0.318 71 A C -0.533 177.069 177.584 0.030 0.000 1.103 71 A CA -0.672 51.391 52.037 0.042 0.000 0.860 71 A CB 0.603 19.621 19.000 0.031 0.000 1.182 71 A HN 0.610 nan 8.150 nan 0.000 0.501 72 I N 0.068 120.654 120.570 0.027 0.000 2.498 72 I HA 0.638 4.807 4.170 -0.001 0.000 0.290 72 I C 0.401 176.534 176.117 0.026 0.000 1.032 72 I CA -0.204 61.112 61.300 0.026 0.000 1.073 72 I CB 2.135 40.151 38.000 0.027 0.000 1.251 72 I HN 0.887 nan 8.210 nan 0.000 0.426 73 G N 3.164 111.983 108.800 0.031 0.000 2.548 73 G HA2 0.387 4.346 3.960 -0.001 0.000 0.301 73 G HA3 0.387 4.346 3.960 -0.001 0.000 0.301 73 G C -1.374 173.554 174.900 0.047 0.000 1.349 73 G CA -0.406 44.714 45.100 0.033 0.000 0.792 73 G HN 0.349 nan 8.290 nan 0.000 0.481 74 T N 0.221 114.806 114.554 0.051 0.000 2.869 74 T HA 0.523 4.872 4.350 -0.001 0.000 0.295 74 T C -0.239 174.504 174.700 0.072 0.000 0.987 74 T CA -0.025 62.118 62.100 0.072 0.000 1.109 74 T CB 1.345 70.251 68.868 0.064 0.000 0.932 74 T HN 0.494 nan 8.240 nan 0.000 0.518 75 V N 5.049 125.028 119.914 0.108 0.000 2.483 75 V HA 0.403 4.523 4.120 -0.001 0.000 0.297 75 V C -0.314 175.869 176.094 0.147 0.000 1.027 75 V CA -0.852 61.505 62.300 0.095 0.000 0.855 75 V CB 1.545 33.402 31.823 0.057 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.461 126.740 121.223 0.094 0.000 2.264 76 L HA 0.594 4.933 4.340 -0.001 0.000 0.289 76 L C -0.517 176.393 176.870 0.067 0.000 1.044 76 L CA -0.659 54.234 54.840 0.088 0.000 0.807 76 L CB 1.603 43.693 42.059 0.051 0.000 1.192 76 L HN 0.346 nan 8.230 nan 0.000 0.425 77 V N 2.829 122.792 119.914 0.083 0.000 2.370 77 V HA 0.893 5.013 4.120 -0.001 0.000 0.283 77 V C 0.511 176.594 176.094 -0.018 0.000 1.023 77 V CA -0.196 62.122 62.300 0.030 0.000 0.857 77 V CB 1.170 33.024 31.823 0.051 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.443 78 G N 5.111 113.897 108.800 -0.023 0.000 2.489 78 G HA2 0.476 4.435 3.960 -0.001 0.000 0.305 78 G HA3 0.476 4.435 3.960 -0.001 0.000 0.305 78 G C -3.038 171.849 174.900 -0.022 0.000 1.311 78 G CA -0.549 44.532 45.100 -0.031 0.000 0.813 78 G HN 0.381 nan 8.290 nan 0.000 0.480 79 P HA 0.153 nan 4.420 nan 0.000 0.228 79 P C 0.320 177.614 177.300 -0.009 0.000 1.748 79 P CA 0.290 63.383 63.100 -0.012 0.000 0.909 79 P CB -0.276 31.419 31.700 -0.008 0.000 1.882 80 T N 2.017 116.565 114.554 -0.011 0.000 2.884 80 T HA 0.207 4.557 4.350 -0.001 0.000 0.298 80 T C -0.806 173.886 174.700 -0.012 0.000 0.998 80 T CA -1.615 60.478 62.100 -0.012 0.000 1.124 80 T CB 0.539 69.399 68.868 -0.013 0.000 0.931 80 T HN 0.099 nan 8.240 nan 0.000 0.531 81 P HA 0.097 nan 4.420 nan 0.000 0.223 81 P C -0.132 177.161 177.300 -0.011 0.000 1.151 81 P CA 0.395 63.488 63.100 -0.011 0.000 0.787 81 P CB 0.275 31.969 31.700 -0.011 0.000 0.788 82 V N 0.656 120.562 119.914 -0.013 0.000 2.888 82 V HA 0.251 4.370 4.120 -0.001 0.000 0.309 82 V C -0.437 175.649 176.094 -0.013 0.000 1.114 82 V CA -0.952 61.341 62.300 -0.012 0.000 0.940 82 V CB 2.101 33.917 31.823 -0.012 0.000 1.021 82 V HN -0.102 nan 8.190 nan 0.000 0.426 83 N N 2.755 121.449 118.700 -0.011 0.000 2.497 83 N HA 0.500 5.240 4.740 -0.001 0.000 0.271 83 N C -0.481 175.022 175.510 -0.011 0.000 1.142 83 N CA -0.051 52.992 53.050 -0.011 0.000 0.965 83 N CB 1.697 40.178 38.487 -0.011 0.000 1.077 83 N HN 0.679 nan 8.380 nan 0.000 0.462 84 V N -0.280 119.628 119.914 -0.011 0.000 2.760 84 V HA 0.551 4.670 4.120 -0.001 0.000 0.309 84 V C -0.571 175.518 176.094 -0.009 0.000 1.077 84 V CA -1.011 61.282 62.300 -0.011 0.000 0.910 84 V CB 2.018 33.833 31.823 -0.015 0.000 1.008 84 V HN 0.274 nan 8.190 nan 0.000 0.424 85 I N 4.362 124.926 120.570 -0.010 0.000 2.304 85 I HA 0.601 4.771 4.170 -0.001 0.000 0.291 85 I C 1.125 177.235 176.117 -0.011 0.000 1.018 85 I CA 0.318 61.612 61.300 -0.009 0.000 1.260 85 I CB 0.705 38.699 38.000 -0.010 0.000 1.390 85 I HN 0.986 nan 8.210 nan 0.000 0.475 86 G N 5.760 114.555 108.800 -0.008 0.000 2.557 86 G HA2 0.318 4.278 3.960 -0.001 0.000 0.292 86 G HA3 0.318 4.278 3.960 -0.001 0.000 0.292 86 G C 0.927 175.821 174.900 -0.010 0.000 1.237 86 G CA -0.505 44.590 45.100 -0.009 0.000 0.978 86 G HN 0.602 nan 8.290 nan 0.000 0.498 87 R N -0.280 120.214 120.500 -0.010 0.000 2.127 87 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 87 R C 2.316 178.612 176.300 -0.006 0.000 1.134 87 R CA 1.131 57.225 56.100 -0.010 0.000 0.975 87 R CB -0.262 30.032 30.300 -0.009 0.000 0.865 87 R HN 0.682 nan 8.270 nan 0.000 0.447 88 N N 1.061 119.761 118.700 -0.000 0.000 2.132 88 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 88 N C 1.539 177.051 175.510 0.003 0.000 1.015 88 N CA 1.388 54.442 53.050 0.005 0.000 0.864 88 N CB 0.083 38.578 38.487 0.013 0.000 1.006 88 N HN 0.162 nan 8.380 nan 0.000 0.430 89 L N 0.542 121.764 121.223 -0.002 0.000 2.357 89 L HA 0.247 4.587 4.340 -0.001 0.000 0.211 89 L C 2.437 179.294 176.870 -0.022 0.000 1.075 89 L CA 0.578 55.414 54.840 -0.006 0.000 0.830 89 L CB -0.367 41.690 42.059 -0.003 0.000 0.996 89 L HN 0.087 nan 8.230 nan 0.000 0.467 90 M N -0.722 118.863 119.600 -0.025 0.000 2.159 90 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 90 M C 2.112 178.385 176.300 -0.044 0.000 1.063 90 M CA 2.143 57.419 55.300 -0.040 0.000 1.110 90 M CB -0.719 31.861 32.600 -0.033 0.000 1.374 90 M HN 0.503 nan 8.290 nan 0.000 0.411 91 T N -1.619 112.918 114.554 -0.028 0.000 2.788 91 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 91 T C 1.729 176.413 174.700 -0.027 0.000 1.044 91 T CA 0.965 63.051 62.100 -0.023 0.000 1.139 91 T CB -0.382 68.480 68.868 -0.010 0.000 0.867 91 T HN 0.317 nan 8.240 nan 0.000 0.454 92 Q N 1.537 121.322 119.800 -0.025 0.000 2.170 92 Q HA 0.038 4.378 4.340 -0.001 0.000 0.203 92 Q C 2.396 178.370 176.000 -0.043 0.000 0.976 92 Q CA 1.282 57.074 55.803 -0.018 0.000 0.858 92 Q CB -0.578 28.157 28.738 -0.004 0.000 0.907 92 Q HN 0.925 nan 8.270 nan 0.000 0.433 93 I N -4.215 116.290 120.570 -0.107 0.000 3.875 93 I HA 0.392 4.561 4.170 -0.001 0.000 0.329 93 I C 0.791 176.770 176.117 -0.230 0.000 1.295 93 I CA 0.460 61.600 61.300 -0.266 0.000 1.129 93 I CB -0.122 37.621 38.000 -0.428 0.000 1.008 93 I HN 0.109 nan 8.210 nan 0.000 0.413 94 G N 2.233 110.970 108.800 -0.104 0.000 2.176 94 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.252 94 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.252 94 G C 0.067 174.931 174.900 -0.059 0.000 1.024 94 G CA 0.461 45.524 45.100 -0.062 0.000 0.755 94 G HN 0.577 nan 8.290 nan 0.000 0.507 95 M N 1.712 121.271 119.600 -0.068 0.000 2.211 95 M HA 0.573 5.052 4.480 -0.001 0.000 0.356 95 M C 0.793 177.077 176.300 -0.026 0.000 1.216 95 M CA 0.706 55.976 55.300 -0.049 0.000 1.134 95 M CB 0.802 33.368 32.600 -0.057 0.000 1.564 95 M HN 0.599 nan 8.290 nan 0.000 0.463 96 T N 2.386 116.932 114.554 -0.013 0.000 2.841 96 T HA 0.590 4.940 4.350 -0.001 0.000 0.296 96 T C -0.748 173.959 174.700 0.012 0.000 1.166 96 T CA -1.090 61.011 62.100 0.001 0.000 1.007 96 T CB 1.092 69.965 68.868 0.009 0.000 1.253 96 T HN 0.635 nan 8.240 nan 0.000 0.511 97 L N 1.875 123.116 121.223 0.029 0.000 2.334 97 L HA 0.574 4.913 4.340 -0.001 0.000 0.277 97 L C 0.050 176.987 176.870 0.112 0.000 1.075 97 L CA -0.823 54.046 54.840 0.047 0.000 0.804 97 L CB 0.919 42.995 42.059 0.029 0.000 1.174 97 L HN 0.682 nan 8.230 nan 0.000 0.438 98 N N 3.202 121.983 118.700 0.136 0.000 2.264 98 N HA 0.629 5.369 4.740 -0.001 0.000 0.288 98 N C -1.270 174.407 175.510 0.279 0.000 1.094 98 N CA -0.356 52.797 53.050 0.171 0.000 0.817 98 N CB 2.940 41.461 38.487 0.056 0.000 1.604 98 N HN 0.373 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574