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 2qhc_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMAGGI 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 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 0.972 120.790 119.800 0.029 0.000 2.256 2 Q HA 0.599 4.939 4.340 -0.001 0.000 0.254 2 Q C -0.782 175.242 176.000 0.039 0.000 0.916 2 Q CA -0.589 55.232 55.803 0.031 0.000 0.932 2 Q CB 0.842 29.602 28.738 0.037 0.000 1.207 2 Q HN 0.378 nan 8.270 nan 0.000 0.426 3 I N 3.608 124.200 120.570 0.036 0.000 2.389 3 I HA 0.235 4.405 4.170 -0.001 0.000 0.288 3 I C 0.417 176.565 176.117 0.051 0.000 0.999 3 I CA -0.644 60.682 61.300 0.044 0.000 1.129 3 I CB 1.844 39.861 38.000 0.028 0.000 1.288 3 I HN 0.674 nan 8.210 nan 0.000 0.444 4 T N 3.596 118.205 114.554 0.092 0.000 2.788 4 T HA 0.519 4.869 4.350 -0.001 0.000 0.280 4 T C 0.378 175.101 174.700 0.039 0.000 0.984 4 T CA -0.566 61.594 62.100 0.101 0.000 0.972 4 T CB 1.294 70.342 68.868 0.300 0.000 1.039 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.316 120.820 121.223 -0.145 0.000 3.168 5 L HA 0.343 4.683 4.340 -0.001 0.000 0.277 5 L C 0.866 177.594 176.870 -0.237 0.000 1.245 5 L CA -0.604 54.125 54.840 -0.185 0.000 1.035 5 L CB -0.144 41.781 42.059 -0.225 0.000 1.399 5 L HN 0.746 nan 8.230 nan 0.000 0.580 6 W N 0.356 121.655 121.300 -0.002 0.000 2.436 6 W HA 0.018 4.677 4.660 -0.001 0.000 0.284 6 W C 1.258 177.775 176.519 -0.004 0.000 1.225 6 W CA 0.171 57.514 57.345 -0.004 0.000 1.271 6 W CB -0.122 29.336 29.460 -0.002 0.000 1.114 6 W HN 0.172 nan 8.180 nan 0.000 0.559 7 Q N 0.057 119.972 119.800 0.191 0.000 2.240 7 Q HA 0.374 4.713 4.340 -0.001 0.000 0.260 7 Q C 0.024 176.052 176.000 0.047 0.000 1.018 7 Q CA -1.099 54.766 55.803 0.103 0.000 0.898 7 Q CB 1.146 29.941 28.738 0.095 0.000 1.301 7 Q HN -0.156 nan 8.270 nan 0.000 0.469 8 R N 2.357 122.875 120.500 0.030 0.000 2.502 8 R HA 0.039 4.378 4.340 -0.001 0.000 0.292 8 R C -1.939 174.370 176.300 0.016 0.000 0.998 8 R CA -0.929 55.178 56.100 0.012 0.000 1.056 8 R CB -0.061 30.244 30.300 0.009 0.000 0.939 8 R HN 0.319 nan 8.270 nan 0.000 0.411 9 P HA 0.022 nan 4.420 nan 0.000 0.241 9 P C -0.689 176.616 177.300 0.008 0.000 1.760 9 P CA 0.293 63.399 63.100 0.010 0.000 1.081 9 P CB 0.047 31.747 31.700 -0.001 0.000 1.975 10 L N 3.037 124.267 121.223 0.013 0.000 2.276 10 L HA 0.364 4.704 4.340 -0.001 0.000 0.286 10 L C 0.941 177.818 176.870 0.013 0.000 1.061 10 L CA -0.810 54.036 54.840 0.010 0.000 0.807 10 L CB 1.443 43.508 42.059 0.011 0.000 1.177 10 L HN 0.102 nan 8.230 nan 0.000 0.429 11 V N -0.325 119.595 119.914 0.011 0.000 3.103 11 V HA 0.612 4.732 4.120 -0.001 0.000 0.318 11 V C 0.055 176.157 176.094 0.014 0.000 1.114 11 V CA -0.670 61.639 62.300 0.016 0.000 1.020 11 V CB 1.829 33.663 31.823 0.018 0.000 1.085 11 V HN 0.627 nan 8.190 nan 0.000 0.446 12 T N 4.242 118.806 114.554 0.017 0.000 2.728 12 T HA 0.622 4.972 4.350 -0.001 0.000 0.296 12 T C 0.019 174.728 174.700 0.015 0.000 0.940 12 T CA 0.024 62.132 62.100 0.013 0.000 1.013 12 T CB 0.188 69.063 68.868 0.013 0.000 0.912 12 T HN 0.863 nan 8.240 nan 0.000 0.484 13 I N 0.130 120.705 120.570 0.008 0.000 2.607 13 I HA 0.694 4.864 4.170 -0.001 0.000 0.305 13 I C -0.331 175.786 176.117 0.000 0.000 0.995 13 I CA -1.094 60.210 61.300 0.007 0.000 1.148 13 I CB 1.755 39.756 38.000 0.001 0.000 1.323 13 I HN 0.329 nan 8.210 nan 0.000 0.461 14 K N 6.373 126.773 120.400 0.000 0.000 2.394 14 K HA 0.637 4.956 4.320 -0.001 0.000 0.260 14 K C -1.773 174.820 176.600 -0.012 0.000 0.967 14 K CA -0.669 55.614 56.287 -0.006 0.000 0.855 14 K CB 1.882 34.380 32.500 -0.004 0.000 1.101 14 K HN 0.852 nan 8.250 nan 0.000 0.433 15 I N 2.430 122.987 120.570 -0.023 0.000 2.607 15 I HA 0.341 4.511 4.170 -0.001 0.000 0.290 15 I C 0.277 176.367 176.117 -0.045 0.000 1.129 15 I CA 0.064 61.343 61.300 -0.035 0.000 1.042 15 I CB 1.771 39.743 38.000 -0.046 0.000 1.242 15 I HN 0.869 nan 8.210 nan 0.000 0.421 16 G N 4.724 113.496 108.800 -0.046 0.000 2.305 16 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.287 16 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.287 16 G C 1.020 175.901 174.900 -0.032 0.000 1.036 16 G CA 0.466 45.538 45.100 -0.047 0.000 0.887 16 G HN 2.103 nan 8.290 nan 0.000 0.505 17 G N -2.066 106.720 108.800 -0.022 0.000 2.166 17 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 17 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 17 G C 0.240 175.130 174.900 -0.017 0.000 0.986 17 G CA 1.388 46.479 45.100 -0.016 0.000 0.683 17 G HN 1.206 nan 8.290 nan 0.000 0.527 18 Q N -0.967 118.819 119.800 -0.022 0.000 2.348 18 Q HA 0.752 5.092 4.340 -0.001 0.000 0.271 18 Q C 0.028 176.017 176.000 -0.018 0.000 1.067 18 Q CA -0.906 54.884 55.803 -0.021 0.000 0.839 18 Q CB 1.882 30.603 28.738 -0.028 0.000 1.354 18 Q HN 0.298 nan 8.270 nan 0.000 0.447 19 L N 1.619 122.833 121.223 -0.015 0.000 2.295 19 L HA 0.579 4.919 4.340 -0.001 0.000 0.285 19 L C -0.272 176.591 176.870 -0.013 0.000 1.035 19 L CA -0.434 54.400 54.840 -0.011 0.000 0.806 19 L CB 0.856 42.911 42.059 -0.007 0.000 1.214 19 L HN 0.421 nan 8.230 nan 0.000 0.426 20 K N 1.927 122.321 120.400 -0.012 0.000 2.509 20 K HA 0.465 4.785 4.320 -0.001 0.000 0.266 20 K C -1.342 175.254 176.600 -0.007 0.000 0.987 20 K CA -0.904 55.376 56.287 -0.012 0.000 0.868 20 K CB 2.957 35.446 32.500 -0.019 0.000 1.421 20 K HN 0.447 nan 8.250 nan 0.000 0.444 21 E N 0.674 120.870 120.200 -0.006 0.000 2.166 21 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 21 E C -1.596 175.002 176.600 -0.004 0.000 0.941 21 E CA -0.543 55.856 56.400 -0.002 0.000 0.784 21 E CB 1.623 31.323 29.700 -0.000 0.000 1.115 21 E HN 0.609 nan 8.360 nan 0.000 0.399 22 A N 3.511 126.330 122.820 -0.002 0.000 2.469 22 A HA 0.601 4.920 4.320 -0.001 0.000 0.299 22 A C -1.736 175.847 177.584 -0.001 0.000 1.098 22 A CA -0.756 51.279 52.037 -0.003 0.000 0.737 22 A CB 1.235 20.233 19.000 -0.005 0.000 1.312 22 A HN 0.549 nan 8.150 nan 0.000 0.414 23 L N 1.207 122.428 121.223 -0.003 0.000 2.275 23 L HA 0.540 4.880 4.340 -0.001 0.000 0.288 23 L C -0.811 176.056 176.870 -0.004 0.000 1.046 23 L CA -0.251 54.587 54.840 -0.003 0.000 0.805 23 L CB 0.761 42.817 42.059 -0.005 0.000 1.193 23 L HN 0.583 nan 8.230 nan 0.000 0.426 24 L N 5.115 126.335 121.223 -0.005 0.000 2.385 24 L HA 0.261 4.600 4.340 -0.001 0.000 0.281 24 L C -0.452 176.412 176.870 -0.009 0.000 1.106 24 L CA 0.043 54.879 54.840 -0.008 0.000 0.856 24 L CB 0.184 42.238 42.059 -0.010 0.000 1.186 24 L HN 0.595 nan 8.230 nan 0.000 0.453 25 D N 1.891 122.286 120.400 -0.008 0.000 2.454 25 D HA 0.121 4.761 4.640 -0.001 0.000 0.247 25 D C 1.128 177.424 176.300 -0.007 0.000 1.129 25 D CA -0.424 53.571 54.000 -0.009 0.000 0.877 25 D CB 1.485 42.281 40.800 -0.007 0.000 1.082 25 D HN 0.555 nan 8.370 nan 0.000 0.537 26 T N -0.093 114.456 114.554 -0.008 0.000 2.951 26 T HA 0.019 4.368 4.350 -0.001 0.000 0.268 26 T C 1.748 176.446 174.700 -0.003 0.000 1.073 26 T CA 0.710 62.807 62.100 -0.004 0.000 1.134 26 T CB -0.045 68.822 68.868 -0.002 0.000 0.884 26 T HN 0.318 nan 8.240 nan 0.000 0.479 27 G N 0.799 109.595 108.800 -0.007 0.000 3.124 27 G HA2 0.492 4.452 3.960 -0.001 0.000 0.212 27 G HA3 0.492 4.452 3.960 -0.001 0.000 0.212 27 G C 0.321 175.221 174.900 -0.001 0.000 1.181 27 G CA 0.020 45.116 45.100 -0.006 0.000 0.803 27 G HN 0.842 nan 8.290 nan 0.000 0.529 28 A N 0.038 122.858 122.820 0.001 0.000 2.318 28 A HA 0.564 4.883 4.320 -0.001 0.000 0.317 28 A C 0.561 178.149 177.584 0.007 0.000 1.159 28 A CA -0.555 51.485 52.037 0.005 0.000 0.799 28 A CB 1.154 20.156 19.000 0.004 0.000 1.194 28 A HN 0.036 nan 8.150 nan 0.000 0.479 29 D N 0.818 121.224 120.400 0.011 0.000 2.123 29 D HA -0.026 4.614 4.640 -0.001 0.000 0.200 29 D C -0.114 176.195 176.300 0.015 0.000 0.976 29 D CA 1.492 55.500 54.000 0.012 0.000 0.831 29 D CB 0.308 41.117 40.800 0.014 0.000 0.974 29 D HN 0.625 nan 8.370 nan 0.000 0.469 30 D N -0.436 119.975 120.400 0.017 0.000 2.423 30 D HA 0.255 4.895 4.640 -0.001 0.000 0.235 30 D C -0.367 175.944 176.300 0.018 0.000 1.011 30 D CA -0.335 53.678 54.000 0.021 0.000 0.963 30 D CB 1.663 42.479 40.800 0.027 0.000 1.349 30 D HN -0.265 nan 8.370 nan 0.000 0.508 31 T N 0.512 115.078 114.554 0.020 0.000 2.771 31 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 31 T C -0.103 174.607 174.700 0.017 0.000 0.954 31 T CA -0.437 61.672 62.100 0.015 0.000 1.045 31 T CB 0.847 69.723 68.868 0.013 0.000 0.917 31 T HN 0.030 nan 8.240 nan 0.000 0.484 32 V N 5.397 125.316 119.914 0.009 0.000 2.525 32 V HA 0.474 4.594 4.120 -0.001 0.000 0.299 32 V C -0.406 175.685 176.094 -0.005 0.000 1.034 32 V CA -0.839 61.465 62.300 0.008 0.000 0.863 32 V CB 1.503 33.332 31.823 0.011 0.000 0.999 32 V HN 0.729 nan 8.190 nan 0.000 0.423 33 L N 3.148 124.362 121.223 -0.014 0.000 2.334 33 L HA 0.599 4.939 4.340 -0.001 0.000 0.273 33 L C 0.546 177.397 176.870 -0.033 0.000 1.013 33 L CA -0.755 54.068 54.840 -0.029 0.000 0.816 33 L CB 2.032 44.063 42.059 -0.046 0.000 1.278 33 L HN 0.594 nan 8.230 nan 0.000 0.431 34 E N 0.665 120.845 120.200 -0.032 0.000 2.447 34 E HA -0.059 4.291 4.350 -0.001 0.000 0.259 34 E C -0.359 176.214 176.600 -0.045 0.000 1.196 34 E CA -0.239 56.141 56.400 -0.033 0.000 0.995 34 E CB 0.446 30.129 29.700 -0.029 0.000 0.974 34 E HN 0.354 nan 8.360 nan 0.000 0.465 35 E N 1.717 121.891 120.200 -0.043 0.000 2.729 35 E HA -0.053 4.297 4.350 -0.001 0.000 0.246 35 E C -0.693 175.873 176.600 -0.057 0.000 0.984 35 E CA 0.825 57.194 56.400 -0.052 0.000 0.951 35 E CB -0.132 29.543 29.700 -0.043 0.000 0.914 35 E HN 0.397 nan 8.360 nan 0.000 0.509 36 M N 1.482 121.036 119.600 -0.077 0.000 2.644 36 M HA 0.407 4.887 4.480 -0.001 0.000 0.273 36 M C -0.715 175.527 176.300 -0.096 0.000 1.253 36 M CA -0.891 54.361 55.300 -0.080 0.000 0.852 36 M CB 1.885 34.431 32.600 -0.089 0.000 1.708 36 M HN 0.119 nan 8.290 nan 0.000 0.471 37 S N 1.967 117.621 115.700 -0.076 0.000 2.423 37 S HA 0.537 5.006 4.470 -0.001 0.000 0.302 37 S C -0.927 173.612 174.600 -0.102 0.000 1.143 37 S CA -0.473 57.688 58.200 -0.065 0.000 1.080 37 S CB -0.647 62.531 63.200 -0.037 0.000 1.081 37 S HN 0.571 nan 8.310 nan 0.000 0.522 38 L N 6.926 128.062 121.223 -0.146 0.000 2.386 38 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 38 L C -2.020 174.808 176.870 -0.070 0.000 0.993 38 L CA -1.954 52.749 54.840 -0.229 0.000 0.819 38 L CB 2.354 44.038 42.059 -0.625 0.000 1.294 38 L HN 0.506 nan 8.230 nan 0.000 0.414 39 P HA 0.667 nan 4.420 nan 0.000 0.286 39 P C -0.337 177.097 177.300 0.222 0.000 1.261 39 P CA -0.057 63.108 63.100 0.108 0.000 0.821 39 P CB 1.905 33.641 31.700 0.061 0.000 1.013 40 G N -0.952 108.011 108.800 0.272 0.000 2.354 40 G HA2 0.428 4.387 3.960 -0.001 0.000 0.582 40 G HA3 0.428 4.387 3.960 -0.001 0.000 0.582 40 G C -0.810 174.261 174.900 0.284 0.000 1.316 40 G CA -0.444 44.819 45.100 0.272 0.000 0.995 40 G HN 0.626 nan 8.290 nan 0.000 0.573 41 R N -0.607 119.984 120.500 0.153 0.000 2.531 41 R HA 0.786 5.126 4.340 -0.001 0.000 0.273 41 R C 0.380 176.681 176.300 0.001 0.000 1.070 41 R CA 0.613 56.727 56.100 0.023 0.000 1.112 41 R CB 0.449 30.720 30.300 -0.048 0.000 1.049 41 R HN 1.861 nan 8.270 nan 0.000 0.508 42 W N -2.175 118.961 121.300 -0.273 0.000 3.047 42 W HA 0.777 5.437 4.660 -0.000 0.000 0.341 42 W C -0.773 175.606 176.519 -0.234 0.000 1.225 42 W CA -0.662 56.429 57.345 -0.424 0.000 1.150 42 W CB 0.832 29.791 29.460 -0.834 0.000 1.470 42 W HN 0.881 nan 8.180 nan 0.000 0.578 43 K N 2.088 122.560 120.400 0.120 0.000 2.471 43 K HA 0.593 4.912 4.320 -0.001 0.000 0.252 43 K C -2.887 173.861 176.600 0.247 0.000 0.938 43 K CA -1.631 54.692 56.287 0.060 0.000 0.796 43 K CB 1.123 33.623 32.500 -0.000 0.000 1.161 43 K HN 0.321 nan 8.250 nan 0.000 0.425 44 P HA 0.271 nan 4.420 nan 0.000 0.268 44 P C -0.917 176.459 177.300 0.126 0.000 1.204 44 P CA 0.022 63.285 63.100 0.271 0.000 0.768 44 P CB 0.727 32.573 31.700 0.244 0.000 0.842 45 K N 1.896 122.357 120.400 0.101 0.000 2.495 45 K HA 0.597 4.917 4.320 -0.001 0.000 0.268 45 K C -0.529 176.103 176.600 0.053 0.000 1.008 45 K CA -0.911 55.411 56.287 0.059 0.000 0.882 45 K CB 1.681 34.215 32.500 0.056 0.000 1.443 45 K HN 0.405 nan 8.250 nan 0.000 0.447 46 M N 1.127 120.748 119.600 0.035 0.000 2.528 46 M HA 0.547 5.027 4.480 -0.001 0.000 0.321 46 M C -0.777 175.564 176.300 0.069 0.000 1.153 46 M CA -0.825 54.508 55.300 0.056 0.000 0.951 46 M CB 1.500 34.091 32.600 -0.015 0.000 1.705 46 M HN 0.681 nan 8.290 nan 0.000 0.451 47 A N 1.082 123.964 122.820 0.103 0.000 2.330 47 A HA 0.788 5.108 4.320 -0.001 0.000 0.313 47 A C 0.182 177.832 177.584 0.111 0.000 1.124 47 A CA -0.603 51.485 52.037 0.084 0.000 0.774 47 A CB 1.052 20.090 19.000 0.062 0.000 1.198 47 A HN 0.969 nan 8.150 nan 0.000 0.465 48 G N 1.836 110.691 108.800 0.091 0.000 2.571 48 G HA2 0.497 4.457 3.960 -0.001 0.000 0.327 48 G HA3 0.497 4.457 3.960 -0.001 0.000 0.327 48 G C 0.388 175.325 174.900 0.062 0.000 1.008 48 G CA 0.373 45.533 45.100 0.101 0.000 1.136 48 G HN 1.058 nan 8.290 nan 0.000 0.444 49 G N 1.333 110.163 108.800 0.050 0.000 2.531 49 G HA2 0.337 4.296 3.960 -0.001 0.000 0.253 49 G HA3 0.337 4.296 3.960 -0.001 0.000 0.253 49 G C 1.030 175.939 174.900 0.016 0.000 1.439 49 G CA -0.579 44.535 45.100 0.023 0.000 1.056 49 G HN 0.423 nan 8.290 nan 0.000 0.555 50 I N 0.005 120.576 120.570 0.002 0.000 2.353 50 I HA 0.069 4.239 4.170 -0.001 0.000 0.248 50 I C 2.518 178.630 176.117 -0.009 0.000 1.119 50 I CA 1.856 63.154 61.300 -0.003 0.000 1.417 50 I CB -0.023 37.972 38.000 -0.008 0.000 1.078 50 I HN 0.436 nan 8.210 nan 0.000 0.421 51 G N -0.753 108.034 108.800 -0.022 0.000 3.042 51 G HA2 0.495 4.455 3.960 -0.001 0.000 0.212 51 G HA3 0.495 4.455 3.960 -0.001 0.000 0.212 51 G C 0.629 175.493 174.900 -0.060 0.000 1.166 51 G CA 0.475 45.551 45.100 -0.040 0.000 0.767 51 G HN 0.721 nan 8.290 nan 0.000 0.546 52 G N -0.378 108.397 108.800 -0.042 0.000 2.291 52 G HA2 0.370 4.330 3.960 -0.001 0.000 0.249 52 G HA3 0.370 4.330 3.960 -0.001 0.000 0.249 52 G C -0.912 173.987 174.900 -0.001 0.000 1.340 52 G CA -0.432 44.632 45.100 -0.061 0.000 1.017 52 G HN 0.833 nan 8.290 nan 0.000 0.470 53 F N 0.128 120.079 119.950 0.002 0.000 2.546 53 F HA 0.885 5.411 4.527 -0.000 0.000 0.320 53 F C -0.053 175.749 175.800 0.004 0.000 1.076 53 F CA -1.508 56.495 58.000 0.004 0.000 0.928 53 F CB 1.666 40.670 39.000 0.006 0.000 1.189 53 F HN 0.694 nan 8.300 nan 0.000 0.465 54 I N -0.362 120.352 120.570 0.240 0.000 2.608 54 I HA 0.814 4.984 4.170 -0.001 0.000 0.295 54 I C -0.477 175.763 176.117 0.206 0.000 1.049 54 I CA -1.305 60.091 61.300 0.160 0.000 1.063 54 I CB 1.571 39.599 38.000 0.047 0.000 1.248 54 I HN 0.907 nan 8.210 nan 0.000 0.424 55 K N 5.360 125.871 120.400 0.185 0.000 2.312 55 K HA 0.681 5.001 4.320 -0.001 0.000 0.287 55 K C -0.418 176.220 176.600 0.063 0.000 1.062 55 K CA -0.064 56.300 56.287 0.130 0.000 0.934 55 K CB 0.606 33.184 32.500 0.130 0.000 1.027 55 K HN 0.920 nan 8.250 nan 0.000 0.478 56 V N -1.131 118.813 119.914 0.050 0.000 3.046 56 V HA 0.716 4.836 4.120 -0.001 0.000 0.316 56 V C -0.369 175.715 176.094 -0.016 0.000 1.104 56 V CA -1.482 60.824 62.300 0.010 0.000 1.006 56 V CB 2.000 33.841 31.823 0.030 0.000 1.058 56 V HN 0.795 nan 8.190 nan 0.000 0.440 57 R N 1.788 122.234 120.500 -0.091 0.000 2.255 57 R HA 0.415 4.755 4.340 -0.001 0.000 0.326 57 R C -0.562 175.738 176.300 -0.001 0.000 0.986 57 R CA -0.387 55.599 56.100 -0.190 0.000 0.847 57 R CB 1.601 31.495 30.300 -0.677 0.000 1.111 57 R HN 0.874 nan 8.270 nan 0.000 0.452 58 Q N 3.690 123.520 119.800 0.051 0.000 2.314 58 Q HA 0.162 4.502 4.340 -0.001 0.000 0.257 58 Q C -1.316 174.698 176.000 0.024 0.000 0.975 58 Q CA -0.196 55.660 55.803 0.088 0.000 0.933 58 Q CB 0.594 29.383 28.738 0.084 0.000 1.195 58 Q HN 0.509 nan 8.270 nan 0.000 0.426 59 Y N 2.374 122.728 120.300 0.090 0.000 2.360 59 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 59 Y C -0.326 175.613 175.900 0.065 0.000 1.039 59 Y CA -0.964 57.194 58.100 0.096 0.000 1.109 59 Y CB 1.586 40.085 38.460 0.065 0.000 1.201 59 Y HN 0.600 nan 8.280 nan 0.000 0.458 60 D N 1.156 121.671 120.400 0.192 0.000 2.268 60 D HA 0.246 4.886 4.640 -0.001 0.000 0.249 60 D C -0.767 175.600 176.300 0.111 0.000 1.008 60 D CA -0.532 53.541 54.000 0.121 0.000 0.939 60 D CB 1.072 41.920 40.800 0.079 0.000 1.170 60 D HN 0.498 nan 8.370 nan 0.000 0.468 61 Q N -0.040 119.806 119.800 0.078 0.000 2.431 61 Q HA -0.172 4.168 4.340 -0.001 0.000 0.344 61 Q C -0.594 175.444 176.000 0.063 0.000 1.384 61 Q CA 0.413 56.253 55.803 0.061 0.000 0.984 61 Q CB -1.064 27.705 28.738 0.052 0.000 1.204 61 Q HN 0.343 nan 8.270 nan 0.000 0.392 62 I N 1.057 121.663 120.570 0.060 0.000 2.392 62 I HA 0.288 4.458 4.170 -0.001 0.000 0.295 62 I C 0.291 176.420 176.117 0.020 0.000 0.985 62 I CA -1.023 60.298 61.300 0.036 0.000 1.221 62 I CB 1.254 39.265 38.000 0.017 0.000 1.366 62 I HN 0.246 nan 8.210 nan 0.000 0.467 63 L N 7.982 129.211 121.223 0.011 0.000 2.290 63 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 63 L C -0.726 176.144 176.870 0.001 0.000 1.078 63 L CA 0.314 55.160 54.840 0.009 0.000 0.815 63 L CB 0.417 42.482 42.059 0.009 0.000 1.162 63 L HN 0.343 nan 8.230 nan 0.000 0.435 64 I N 4.164 124.738 120.570 0.007 0.000 2.545 64 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 64 I C -0.415 175.713 176.117 0.017 0.000 1.040 64 I CA -0.370 60.933 61.300 0.005 0.000 1.068 64 I CB 1.974 39.976 38.000 0.003 0.000 1.251 64 I HN 0.573 nan 8.210 nan 0.000 0.424 65 E N 6.292 126.502 120.200 0.016 0.000 2.070 65 E HA 0.484 4.834 4.350 -0.001 0.000 0.261 65 E C -1.172 175.451 176.600 0.039 0.000 0.926 65 E CA -0.415 56.002 56.400 0.029 0.000 0.760 65 E CB 0.632 30.341 29.700 0.016 0.000 1.133 65 E HN 0.508 nan 8.360 nan 0.000 0.420 66 I N 4.298 124.904 120.570 0.061 0.000 2.301 66 I HA 0.093 4.263 4.170 -0.001 0.000 0.292 66 I C 0.506 176.689 176.117 0.111 0.000 1.046 66 I CA -0.615 60.722 61.300 0.061 0.000 1.282 66 I CB 1.015 39.038 38.000 0.039 0.000 1.409 66 I HN 0.720 nan 8.210 nan 0.000 0.484 67 C N 5.950 125.302 119.300 0.087 0.000 4.165 67 C HA -0.207 4.253 4.460 -0.001 0.000 0.299 67 C C 1.592 176.676 174.990 0.157 0.000 1.445 67 C CA 0.801 59.885 59.018 0.110 0.000 2.029 67 C CB -2.279 25.526 27.740 0.109 0.000 1.288 67 C HN 1.310 nan 8.230 nan 0.000 0.752 68 G N -0.827 108.020 108.800 0.077 0.000 2.213 68 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.236 68 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.236 68 G C -0.276 174.545 174.900 -0.132 0.000 0.991 68 G CA 0.602 45.679 45.100 -0.038 0.000 0.629 68 G HN 0.992 nan 8.290 nan 0.000 0.517 69 H N 0.673 119.745 119.070 0.002 0.000 2.479 69 H HA 0.699 5.255 4.556 -0.001 0.000 0.335 69 H C 0.237 175.566 175.328 0.002 0.000 1.142 69 H CA -0.164 55.885 56.048 0.003 0.000 1.234 69 H CB 1.129 30.893 29.762 0.004 0.000 1.503 69 H HN 0.189 nan 8.280 nan 0.000 0.510 70 K N 1.383 121.850 120.400 0.111 0.000 2.182 70 K HA 0.771 5.090 4.320 -0.001 0.000 0.262 70 K C -0.934 175.702 176.600 0.060 0.000 0.957 70 K CA -0.857 55.467 56.287 0.062 0.000 0.842 70 K CB 1.979 34.498 32.500 0.032 0.000 1.099 70 K HN 0.666 nan 8.250 nan 0.000 0.438 71 A N 3.406 126.251 122.820 0.043 0.000 2.498 71 A HA 0.707 5.027 4.320 -0.001 0.000 0.298 71 A C -1.072 176.528 177.584 0.026 0.000 1.075 71 A CA -0.777 51.280 52.037 0.033 0.000 0.714 71 A CB 0.973 19.991 19.000 0.029 0.000 1.299 71 A HN 0.699 nan 8.150 nan 0.000 0.407 72 I N 1.448 122.033 120.570 0.025 0.000 2.447 72 I HA 0.654 4.824 4.170 -0.001 0.000 0.287 72 I C 0.502 176.636 176.117 0.028 0.000 1.023 72 I CA -0.079 61.237 61.300 0.026 0.000 1.083 72 I CB 2.088 40.103 38.000 0.025 0.000 1.245 72 I HN 0.947 nan 8.210 nan 0.000 0.434 73 G N 3.247 112.067 108.800 0.032 0.000 2.489 73 G HA2 0.298 4.258 3.960 -0.001 0.000 0.305 73 G HA3 0.298 4.258 3.960 -0.001 0.000 0.305 73 G C -1.207 173.722 174.900 0.049 0.000 1.311 73 G CA -0.489 44.633 45.100 0.037 0.000 0.813 73 G HN 0.301 nan 8.290 nan 0.000 0.480 74 T N 0.492 115.078 114.554 0.053 0.000 2.834 74 T HA 0.461 4.811 4.350 -0.001 0.000 0.298 74 T C -0.095 174.645 174.700 0.067 0.000 0.966 74 T CA 0.142 62.285 62.100 0.071 0.000 1.141 74 T CB 1.082 69.987 68.868 0.063 0.000 0.905 74 T HN 0.514 nan 8.240 nan 0.000 0.535 75 V N 5.277 125.247 119.914 0.094 0.000 2.540 75 V HA 0.437 4.556 4.120 -0.001 0.000 0.302 75 V C -0.087 176.082 176.094 0.125 0.000 1.035 75 V CA -0.925 61.418 62.300 0.071 0.000 0.873 75 V CB 1.704 33.537 31.823 0.017 0.000 0.992 75 V HN 0.720 nan 8.190 nan 0.000 0.428 76 L N 4.874 126.149 121.223 0.086 0.000 2.325 76 L HA 0.712 5.052 4.340 -0.001 0.000 0.279 76 L C -0.681 176.223 176.870 0.057 0.000 1.054 76 L CA -0.798 54.099 54.840 0.095 0.000 0.804 76 L CB 1.746 43.842 42.059 0.061 0.000 1.200 76 L HN 0.337 nan 8.230 nan 0.000 0.436 77 V N 1.539 121.491 119.914 0.062 0.000 2.444 77 V HA 0.921 5.041 4.120 -0.001 0.000 0.294 77 V C 0.279 176.356 176.094 -0.027 0.000 1.022 77 V CA -0.308 61.991 62.300 -0.002 0.000 0.850 77 V CB 1.249 33.056 31.823 -0.027 0.000 0.992 77 V HN 0.999 nan 8.190 nan 0.000 0.426 78 G N 4.544 113.327 108.800 -0.028 0.000 2.554 78 G HA2 0.568 4.528 3.960 -0.001 0.000 0.306 78 G HA3 0.568 4.528 3.960 -0.001 0.000 0.306 78 G C -3.113 171.773 174.900 -0.022 0.000 1.320 78 G CA -0.679 44.406 45.100 -0.026 0.000 0.800 78 G HN 0.393 nan 8.290 nan 0.000 0.481 79 P HA 0.182 nan 4.420 nan 0.000 0.225 79 P C 0.200 177.490 177.300 -0.017 0.000 1.768 79 P CA 0.230 63.319 63.100 -0.018 0.000 0.943 79 P CB -0.113 31.577 31.700 -0.017 0.000 1.936 80 T N 1.905 116.450 114.554 -0.015 0.000 2.897 80 T HA 0.273 4.623 4.350 -0.001 0.000 0.294 80 T C -1.108 173.582 174.700 -0.016 0.000 1.004 80 T CA -1.880 60.212 62.100 -0.014 0.000 1.106 80 T CB 0.690 69.553 68.868 -0.009 0.000 0.949 80 T HN 0.049 nan 8.240 nan 0.000 0.520 81 P HA 0.102 nan 4.420 nan 0.000 0.225 81 P C -0.146 177.146 177.300 -0.013 0.000 1.156 81 P CA 0.414 63.505 63.100 -0.016 0.000 0.787 81 P CB 0.207 31.898 31.700 -0.016 0.000 0.802 82 V N 0.730 120.636 119.914 -0.012 0.000 2.789 82 V HA 0.264 4.384 4.120 -0.001 0.000 0.311 82 V C -0.101 175.986 176.094 -0.011 0.000 1.073 82 V CA -1.052 61.242 62.300 -0.011 0.000 0.921 82 V CB 1.942 33.759 31.823 -0.009 0.000 1.009 82 V HN -0.094 nan 8.190 nan 0.000 0.426 83 N N 4.081 122.774 118.700 -0.011 0.000 2.452 83 N HA 0.275 5.014 4.740 -0.001 0.000 0.266 83 N C -0.781 174.724 175.510 -0.008 0.000 1.175 83 N CA -0.093 52.950 53.050 -0.012 0.000 0.945 83 N CB 0.892 39.370 38.487 -0.014 0.000 1.063 83 N HN 0.411 nan 8.380 nan 0.000 0.472 84 I N 3.986 124.552 120.570 -0.007 0.000 2.362 84 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 84 I C 0.197 176.312 176.117 -0.002 0.000 0.994 84 I CA -0.661 60.637 61.300 -0.004 0.000 1.158 84 I CB 1.172 39.172 38.000 -0.001 0.000 1.315 84 I HN 0.188 nan 8.210 nan 0.000 0.451 85 I N 5.877 126.445 120.570 -0.003 0.000 2.301 85 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 85 I C 0.981 177.098 176.117 -0.001 0.000 1.046 85 I CA 0.032 61.331 61.300 -0.001 0.000 1.282 85 I CB 0.538 38.536 38.000 -0.003 0.000 1.409 85 I HN 0.582 nan 8.210 nan 0.000 0.484 86 G N 5.810 114.612 108.800 0.003 0.000 2.537 86 G HA2 0.358 4.317 3.960 -0.001 0.000 0.297 86 G HA3 0.358 4.317 3.960 -0.001 0.000 0.297 86 G C 0.842 175.744 174.900 0.003 0.000 1.310 86 G CA -0.537 44.566 45.100 0.004 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.124 120.627 120.500 0.004 0.000 2.189 87 R HA -0.095 4.244 4.340 -0.001 0.000 0.223 87 R C 2.264 178.567 176.300 0.005 0.000 1.092 87 R CA 1.099 57.201 56.100 0.003 0.000 0.989 87 R CB -0.076 30.226 30.300 0.004 0.000 0.876 87 R HN 0.691 nan 8.270 nan 0.000 0.457 88 N N 1.135 119.840 118.700 0.009 0.000 2.364 88 N HA -0.169 4.571 4.740 -0.001 0.000 0.183 88 N C 1.415 176.932 175.510 0.011 0.000 1.022 88 N CA 1.275 54.332 53.050 0.012 0.000 0.883 88 N CB -0.033 38.465 38.487 0.018 0.000 0.965 88 N HN 0.297 nan 8.380 nan 0.000 0.438 89 L N -0.242 120.986 121.223 0.008 0.000 2.425 89 L HA 0.226 4.566 4.340 -0.001 0.000 0.215 89 L C 2.381 179.249 176.870 -0.002 0.000 1.065 89 L CA -0.010 54.834 54.840 0.007 0.000 0.842 89 L CB -0.135 41.928 42.059 0.008 0.000 1.033 89 L HN -0.035 nan 8.230 nan 0.000 0.474 90 L N 0.375 121.594 121.223 -0.007 0.000 2.131 90 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 90 L C 2.758 179.615 176.870 -0.022 0.000 1.092 90 L CA 1.857 56.686 54.840 -0.019 0.000 0.759 90 L CB -0.784 41.266 42.059 -0.016 0.000 0.903 90 L HN 0.458 nan 8.230 nan 0.000 0.435 91 T N -3.946 110.602 114.554 -0.011 0.000 2.904 91 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 91 T C 1.749 176.444 174.700 -0.009 0.000 1.059 91 T CA 0.794 62.889 62.100 -0.010 0.000 1.137 91 T CB -0.183 68.683 68.868 -0.002 0.000 0.879 91 T HN 0.361 nan 8.240 nan 0.000 0.467 92 Q N 0.772 120.570 119.800 -0.004 0.000 2.230 92 Q HA 0.150 4.490 4.340 -0.001 0.000 0.202 92 Q C 2.240 178.242 176.000 0.003 0.000 0.963 92 Q CA 1.091 56.897 55.803 0.005 0.000 0.866 92 Q CB -0.306 28.440 28.738 0.014 0.000 0.931 92 Q HN 0.847 nan 8.270 nan 0.000 0.452 93 I N -4.151 116.404 120.570 -0.025 0.000 3.883 93 I HA 0.364 4.534 4.170 -0.001 0.000 0.326 93 I C 0.725 176.768 176.117 -0.122 0.000 1.283 93 I CA 0.400 61.654 61.300 -0.075 0.000 1.161 93 I CB 0.064 37.984 38.000 -0.132 0.000 1.012 93 I HN 0.089 nan 8.210 nan 0.000 0.421 94 G N 1.693 110.455 108.800 -0.063 0.000 2.256 94 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.272 94 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.272 94 G C 0.058 174.918 174.900 -0.066 0.000 1.076 94 G CA 0.100 45.168 45.100 -0.053 0.000 0.882 94 G HN 0.588 nan 8.290 nan 0.000 0.497 95 C N 1.865 121.127 119.300 -0.064 0.000 2.415 95 C HA 0.860 5.319 4.460 -0.001 0.000 0.369 95 C C 1.068 176.040 174.990 -0.031 0.000 1.279 95 C CA 0.569 59.553 59.018 -0.056 0.000 1.886 95 C CB -0.229 27.477 27.740 -0.056 0.000 2.468 95 C HN 1.091 nan 8.230 nan 0.000 0.553 96 T N 4.664 119.204 114.554 -0.024 0.000 2.907 96 T HA 0.624 4.974 4.350 -0.001 0.000 0.292 96 T C -0.722 173.979 174.700 0.003 0.000 1.043 96 T CA -0.753 61.340 62.100 -0.012 0.000 1.003 96 T CB 1.008 69.865 68.868 -0.018 0.000 1.084 96 T HN 0.594 nan 8.240 nan 0.000 0.483 97 L N 2.423 123.658 121.223 0.020 0.000 2.375 97 L HA 0.541 4.880 4.340 -0.001 0.000 0.271 97 L C 0.432 177.330 176.870 0.047 0.000 1.107 97 L CA -0.743 54.133 54.840 0.059 0.000 0.806 97 L CB 0.746 42.871 42.059 0.110 0.000 1.146 97 L HN 0.687 nan 8.230 nan 0.000 0.447 98 N N 2.803 121.554 118.700 0.084 0.000 2.454 98 N HA 0.532 5.272 4.740 -0.001 0.000 0.291 98 N C -1.339 174.255 175.510 0.139 0.000 1.079 98 N CA -0.273 52.789 53.050 0.019 0.000 0.893 98 N CB 2.555 41.043 38.487 0.001 0.000 1.512 98 N HN 0.423 nan 8.380 nan 0.000 0.497 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574