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 1ohr_1_B 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.766 120.575 119.800 0.015 0.000 2.327 2 Q HA 0.326 nan 4.340 nan 0.000 0.270 2 Q C -0.947 175.061 176.000 0.014 0.000 1.022 2 Q CA -0.057 55.752 55.803 0.011 0.000 0.773 2 Q CB 1.237 29.985 28.738 0.018 0.000 1.251 2 Q HN 0.073 8.356 8.270 0.022 0.000 0.457 3 I N 5.316 125.888 120.570 0.003 0.000 2.339 3 I HA 0.105 nan 4.170 nan 0.000 0.290 3 I C -0.099 176.013 176.117 -0.009 0.000 0.994 3 I CA -0.414 60.890 61.300 0.006 0.000 1.191 3 I CB 1.085 39.084 38.000 -0.003 0.000 1.343 3 I HN 0.104 8.310 8.210 -0.007 0.000 0.458 4 T N 3.944 118.503 114.554 0.008 0.000 2.816 4 T HA 0.231 nan 4.350 nan 0.000 0.282 4 T C 0.220 174.849 174.700 -0.118 0.000 0.993 4 T CA -1.235 60.827 62.100 -0.064 0.000 0.994 4 T CB 1.233 70.122 68.868 0.035 0.000 1.025 4 T HN 0.130 8.401 8.240 0.050 0.000 0.529 5 L N -1.011 120.031 121.223 -0.302 0.000 2.965 5 L HA 0.332 nan 4.340 nan 0.000 0.254 5 L C 0.355 177.114 176.870 -0.185 0.000 1.220 5 L CA 0.026 54.735 54.840 -0.219 0.000 1.023 5 L CB -0.488 41.433 42.059 -0.229 0.000 1.355 5 L HN 0.482 8.409 8.230 -0.504 0.000 0.545 6 W N -1.270 120.024 121.300 -0.011 0.000 2.342 6 W HA -0.275 nan 4.660 nan 0.000 0.297 6 W C 0.620 177.132 176.519 -0.011 0.000 1.213 6 W CA 0.828 58.167 57.345 -0.011 0.000 1.251 6 W CB -0.100 29.355 29.460 -0.008 0.000 1.136 6 W HN -0.063 7.955 8.180 -0.172 0.058 0.526 7 Q N -3.285 116.655 119.800 0.233 0.000 2.378 7 Q HA 0.353 nan 4.340 nan 0.000 0.276 7 Q C -1.072 174.965 176.000 0.061 0.000 1.083 7 Q CA -1.332 54.545 55.803 0.125 0.000 0.856 7 Q CB 2.083 30.888 28.738 0.110 0.000 1.383 7 Q HN -0.384 8.010 8.270 0.231 0.014 0.458 8 R N 0.556 121.079 120.500 0.038 0.000 2.522 8 R HA 0.074 nan 4.340 nan 0.000 0.284 8 R C -0.736 175.571 176.300 0.013 0.000 1.032 8 R CA -1.326 54.783 56.100 0.014 0.000 1.049 8 R CB -0.289 30.017 30.300 0.010 0.000 0.956 8 R HN 0.308 8.603 8.270 0.042 0.000 0.422 9 P HA 0.022 nan 4.420 nan 0.000 0.241 9 P C -1.787 175.513 177.300 0.001 0.000 1.760 9 P CA -0.262 62.838 63.100 -0.000 0.000 1.081 9 P CB -1.076 30.615 31.700 -0.014 0.000 1.975 10 L N 2.548 123.775 121.223 0.007 0.000 2.305 10 L HA 0.486 nan 4.340 nan 0.000 0.281 10 L C -0.354 176.520 176.870 0.007 0.000 1.085 10 L CA -0.174 54.669 54.840 0.005 0.000 0.813 10 L CB 0.466 42.529 42.059 0.007 0.000 1.157 10 L HN -0.287 7.918 8.230 0.014 0.034 0.436 11 V N -0.897 119.020 119.914 0.005 0.000 3.158 11 V HA 0.722 nan 4.120 nan 0.000 0.311 11 V C -1.389 174.711 176.094 0.009 0.000 1.181 11 V CA -2.996 59.309 62.300 0.009 0.000 1.054 11 V CB 4.336 36.164 31.823 0.008 0.000 1.085 11 V HN 0.877 8.968 8.190 0.002 0.100 0.446 12 T N 3.483 118.045 114.554 0.014 0.000 2.817 12 T HA 0.671 nan 4.350 nan 0.000 0.293 12 T C -0.824 173.885 174.700 0.015 0.000 0.964 12 T CA 0.947 63.054 62.100 0.012 0.000 1.085 12 T CB -0.559 68.317 68.868 0.013 0.000 0.921 12 T HN 0.397 8.648 8.240 0.017 0.000 0.502 13 I N -0.466 120.110 120.570 0.010 0.000 3.023 13 I HA 1.051 nan 4.170 nan 0.000 0.312 13 I C -2.487 173.633 176.117 0.006 0.000 1.056 13 I CA -2.564 58.742 61.300 0.011 0.000 1.033 13 I CB 3.034 41.037 38.000 0.005 0.000 1.233 13 I HN 0.836 8.938 8.210 0.005 0.111 0.462 14 K N 0.148 120.552 120.400 0.006 0.000 2.427 14 K HA 0.835 nan 4.320 nan 0.000 0.252 14 K C -2.874 173.724 176.600 -0.003 0.000 0.931 14 K CA -1.373 54.914 56.287 0.001 0.000 0.793 14 K CB 3.314 35.816 32.500 0.003 0.000 1.211 14 K HN 0.180 8.436 8.250 0.011 0.000 0.426 15 I N 3.566 124.129 120.570 -0.011 0.000 2.649 15 I HA 0.382 nan 4.170 nan 0.000 0.289 15 I C -1.067 175.036 176.117 -0.023 0.000 1.222 15 I CA -1.318 59.971 61.300 -0.018 0.000 1.046 15 I CB 3.066 41.050 38.000 -0.027 0.000 1.272 15 I HN 0.620 8.822 8.210 -0.013 0.000 0.425 16 G N 9.407 118.194 108.800 -0.021 0.000 2.338 16 G HA2 -0.419 nan 3.960 nan 0.000 0.296 16 G HA3 -0.419 nan 3.960 nan 0.000 0.296 16 G C -0.032 174.859 174.900 -0.016 0.000 1.040 16 G CA 0.551 45.639 45.100 -0.021 0.000 1.004 16 G HN 0.940 9.219 8.290 -0.018 0.000 0.509 17 G N -2.258 106.536 108.800 -0.011 0.000 2.257 17 G HA2 -0.397 nan 3.960 nan 0.000 0.267 17 G HA3 -0.397 nan 3.960 nan 0.000 0.267 17 G C -0.459 174.435 174.900 -0.009 0.000 0.984 17 G CA -0.078 45.017 45.100 -0.009 0.000 0.626 17 G HN 0.132 8.416 8.290 -0.010 0.000 0.540 18 Q N 1.071 120.863 119.800 -0.013 0.000 2.267 18 Q HA 0.064 nan 4.340 nan 0.000 0.255 18 Q C -0.711 175.283 176.000 -0.010 0.000 0.923 18 Q CA -1.096 54.700 55.803 -0.013 0.000 0.925 18 Q CB 0.977 29.704 28.738 -0.018 0.000 1.195 18 Q HN -0.058 8.007 8.270 -0.016 0.195 0.417 19 L N 4.552 125.771 121.223 -0.007 0.000 2.371 19 L HA 0.294 nan 4.340 nan 0.000 0.272 19 L C -0.319 176.548 176.870 -0.006 0.000 1.124 19 L CA 0.635 55.472 54.840 -0.004 0.000 0.816 19 L CB 0.545 42.603 42.059 -0.001 0.000 1.129 19 L HN 0.330 8.557 8.230 -0.007 0.000 0.448 20 K N 1.369 121.766 120.400 -0.005 0.000 2.533 20 K HA 0.327 nan 4.320 nan 0.000 0.272 20 K C -2.408 174.190 176.600 -0.004 0.000 0.985 20 K CA -1.623 54.660 56.287 -0.007 0.000 0.876 20 K CB 4.577 37.070 32.500 -0.012 0.000 1.452 20 K HN 0.738 8.986 8.250 -0.002 0.000 0.439 21 E N 0.123 120.320 120.200 -0.004 0.000 2.204 21 E HA 0.666 nan 4.350 nan 0.000 0.276 21 E C -2.041 174.556 176.600 -0.004 0.000 0.974 21 E CA -1.623 54.776 56.400 -0.002 0.000 0.815 21 E CB 1.977 31.677 29.700 -0.001 0.000 1.119 21 E HN 0.234 8.590 8.360 -0.006 0.000 0.393 22 A N 3.588 126.407 122.820 -0.003 0.000 2.594 22 A HA 0.604 nan 4.320 nan 0.000 0.295 22 A C -2.816 174.765 177.584 -0.006 0.000 1.071 22 A CA -0.911 51.123 52.037 -0.006 0.000 0.685 22 A CB 3.795 22.791 19.000 -0.007 0.000 1.285 22 A HN 0.789 8.938 8.150 -0.001 0.000 0.405 23 L N 1.067 122.285 121.223 -0.008 0.000 2.281 23 L HA 0.594 nan 4.340 nan 0.000 0.285 23 L C -1.550 175.312 176.870 -0.013 0.000 1.074 23 L CA -1.137 53.697 54.840 -0.010 0.000 0.817 23 L CB 1.784 43.836 42.059 -0.012 0.000 1.168 23 L HN 0.528 8.752 8.230 -0.010 0.000 0.434 24 L N 7.155 128.369 121.223 -0.015 0.000 2.325 24 L HA 0.195 nan 4.340 nan 0.000 0.284 24 L C -0.878 175.980 176.870 -0.021 0.000 1.089 24 L CA 0.022 54.851 54.840 -0.019 0.000 0.836 24 L CB -0.496 41.549 42.059 -0.023 0.000 1.184 24 L HN 0.303 8.525 8.230 -0.013 0.000 0.444 25 D N 4.878 125.266 120.400 -0.021 0.000 2.454 25 D HA 0.287 nan 4.640 nan 0.000 0.247 25 D C 0.704 176.991 176.300 -0.021 0.000 1.129 25 D CA -1.120 52.866 54.000 -0.022 0.000 0.877 25 D CB 1.956 42.743 40.800 -0.022 0.000 1.082 25 D HN 0.306 8.665 8.370 -0.019 0.000 0.537 26 T N 1.015 115.556 114.554 -0.022 0.000 3.007 26 T HA -0.048 nan 4.350 nan 0.000 0.270 26 T C 0.825 175.515 174.700 -0.017 0.000 1.107 26 T CA 1.754 63.844 62.100 -0.017 0.000 1.118 26 T CB -0.362 68.497 68.868 -0.015 0.000 0.889 26 T HN 0.516 8.741 8.240 -0.025 0.000 0.506 27 G N 0.921 109.708 108.800 -0.023 0.000 2.551 27 G HA2 -0.033 nan 3.960 nan 0.000 0.216 27 G HA3 -0.033 nan 3.960 nan 0.000 0.216 27 G C -1.198 173.686 174.900 -0.026 0.000 1.137 27 G CA -0.161 44.924 45.100 -0.025 0.000 0.798 27 G HN -0.217 8.228 8.290 -0.025 -0.170 0.536 28 A N 0.502 123.307 122.820 -0.024 0.000 2.309 28 A HA 0.191 nan 4.320 nan 0.000 0.290 28 A C -0.471 177.104 177.584 -0.016 0.000 1.206 28 A CA -0.777 51.246 52.037 -0.024 0.000 0.850 28 A CB 0.860 19.846 19.000 -0.023 0.000 1.118 28 A HN -0.601 7.459 8.150 -0.022 0.077 0.523 29 D N 3.625 124.016 120.400 -0.015 0.000 2.234 29 D HA -0.175 nan 4.640 nan 0.000 0.205 29 D C -0.104 176.196 176.300 -0.001 0.000 0.962 29 D CA 2.213 56.209 54.000 -0.006 0.000 0.855 29 D CB 0.335 41.133 40.800 -0.003 0.000 0.951 29 D HN 0.576 8.934 8.370 -0.020 0.000 0.500 30 D N -3.292 117.107 120.400 -0.002 0.000 2.392 30 D HA 0.211 nan 4.640 nan 0.000 0.246 30 D C -0.765 175.537 176.300 0.003 0.000 1.013 30 D CA -0.919 53.084 54.000 0.005 0.000 0.993 30 D CB 2.507 43.313 40.800 0.009 0.000 1.219 30 D HN -0.543 7.792 8.370 -0.010 0.029 0.538 31 T N 2.264 116.824 114.554 0.010 0.000 2.767 31 T HA 0.261 nan 4.350 nan 0.000 0.284 31 T C -1.167 173.539 174.700 0.010 0.000 0.973 31 T CA 0.002 62.106 62.100 0.007 0.000 0.996 31 T CB 0.914 69.789 68.868 0.011 0.000 0.927 31 T HN 0.400 8.651 8.240 0.018 0.000 0.456 32 V N 7.102 127.016 119.914 0.000 0.000 2.444 32 V HA 0.870 nan 4.120 nan 0.000 0.294 32 V C -1.631 174.458 176.094 -0.008 0.000 1.022 32 V CA -0.783 61.517 62.300 -0.001 0.000 0.850 32 V CB 1.351 33.168 31.823 -0.009 0.000 0.992 32 V HN 0.450 8.637 8.190 -0.005 0.000 0.426 33 L N 4.865 126.083 121.223 -0.009 0.000 2.330 33 L HA 0.703 nan 4.340 nan 0.000 0.271 33 L C -0.441 176.413 176.870 -0.026 0.000 1.013 33 L CA -1.875 52.952 54.840 -0.021 0.000 0.816 33 L CB 2.378 44.419 42.059 -0.031 0.000 1.287 33 L HN 1.028 9.257 8.230 -0.002 0.000 0.435 34 E N 0.902 121.085 120.200 -0.028 0.000 2.436 34 E HA -0.263 nan 4.350 nan 0.000 0.262 34 E C -0.788 175.789 176.600 -0.039 0.000 1.063 34 E CA 0.682 57.064 56.400 -0.030 0.000 0.944 34 E CB 0.534 30.218 29.700 -0.026 0.000 0.950 34 E HN 0.099 8.831 8.360 -0.027 -0.388 0.444 35 E N 3.047 123.224 120.200 -0.039 0.000 2.608 35 E HA -0.249 nan 4.350 nan 0.000 0.259 35 E C -1.909 174.659 176.600 -0.052 0.000 0.951 35 E CA 1.371 57.743 56.400 -0.047 0.000 0.945 35 E CB 0.320 29.995 29.700 -0.042 0.000 0.916 35 E HN 0.159 8.499 8.360 -0.033 0.000 0.477 36 M N 1.668 121.227 119.600 -0.069 0.000 2.426 36 M HA 0.147 nan 4.480 nan 0.000 0.289 36 M C -1.850 174.394 176.300 -0.093 0.000 1.168 36 M CA -0.954 54.301 55.300 -0.076 0.000 0.933 36 M CB 2.853 35.400 32.600 -0.088 0.000 1.750 36 M HN -0.584 7.660 8.290 -0.077 0.000 0.494 37 S N 2.462 118.124 115.700 -0.064 0.000 2.416 37 S HA 0.234 nan 4.470 nan 0.000 0.302 37 S C -1.193 173.356 174.600 -0.084 0.000 1.120 37 S CA 0.026 58.202 58.200 -0.040 0.000 1.067 37 S CB -0.330 62.870 63.200 0.000 0.000 1.057 37 S HN 0.304 8.584 8.310 -0.050 0.000 0.518 38 L N 5.920 127.032 121.223 -0.185 0.000 2.343 38 L HA 0.463 nan 4.340 nan 0.000 0.275 38 L C -1.225 175.640 176.870 -0.009 0.000 1.056 38 L CA -2.951 51.737 54.840 -0.254 0.000 0.804 38 L CB 0.403 42.013 42.059 -0.748 0.000 1.203 38 L HN -0.030 8.078 8.230 -0.203 0.000 0.440 39 P HA 0.095 nan 4.420 nan 0.000 0.273 39 P C -0.660 176.779 177.300 0.233 0.000 1.250 39 P CA -0.126 63.052 63.100 0.129 0.000 0.793 39 P CB 0.545 32.289 31.700 0.073 0.000 1.011 40 G N -2.309 106.630 108.800 0.232 0.000 2.629 40 G HA2 -0.270 nan 3.960 nan 0.000 0.686 40 G HA3 -0.270 nan 3.960 nan 0.000 0.686 40 G C -1.386 173.667 174.900 0.256 0.000 1.232 40 G CA -0.818 44.427 45.100 0.242 0.000 0.803 40 G HN -0.113 8.286 8.290 0.182 0.000 0.638 41 R N -0.884 119.663 120.500 0.078 0.000 2.583 41 R HA 0.443 nan 4.340 nan 0.000 0.268 41 R C -1.461 174.739 176.300 -0.168 0.000 1.101 41 R CA -0.604 55.410 56.100 -0.145 0.000 1.180 41 R CB 1.110 31.285 30.300 -0.210 0.000 1.128 41 R HN 0.295 8.604 8.270 0.066 0.000 0.568 42 W N -4.510 116.612 121.300 -0.296 0.000 3.042 42 W HA 0.412 nan 4.660 nan 0.000 0.342 42 W C -1.875 174.488 176.519 -0.259 0.000 1.240 42 W CA -1.934 55.119 57.345 -0.487 0.000 1.166 42 W CB 2.027 30.875 29.460 -1.020 0.000 1.469 42 W HN -0.302 7.193 8.180 -1.142 0.000 0.579 43 K N 0.097 120.595 120.400 0.164 0.000 2.270 43 K HA 0.550 nan 4.320 nan 0.000 0.255 43 K C -1.849 174.946 176.600 0.325 0.000 0.936 43 K CA -3.323 53.039 56.287 0.124 0.000 0.809 43 K CB 1.838 34.364 32.500 0.043 0.000 1.131 43 K HN -0.001 8.343 8.250 0.156 0.000 0.427 44 P HA 0.289 nan 4.420 nan 0.000 0.272 44 P C -1.465 175.916 177.300 0.135 0.000 1.223 44 P CA -0.261 63.000 63.100 0.268 0.000 0.784 44 P CB 0.640 32.495 31.700 0.257 0.000 0.923 45 K N 1.538 121.996 120.400 0.097 0.000 2.568 45 K HA 0.249 nan 4.320 nan 0.000 0.273 45 K C -2.174 174.479 176.600 0.088 0.000 0.951 45 K CA -0.498 55.839 56.287 0.083 0.000 0.854 45 K CB 3.748 36.294 32.500 0.076 0.000 1.424 45 K HN 0.427 8.725 8.250 0.080 0.000 0.427 46 M N 2.891 122.560 119.600 0.115 0.000 2.227 46 M HA 0.597 nan 4.480 nan 0.000 0.335 46 M C -0.863 175.603 176.300 0.276 0.000 1.053 46 M CA -0.959 54.454 55.300 0.188 0.000 0.973 46 M CB 1.588 34.292 32.600 0.173 0.000 1.623 46 M HN 0.186 8.541 8.290 0.108 0.000 0.434 47 I N -1.211 119.481 120.570 0.203 0.000 2.646 47 I HA 0.524 nan 4.170 nan 0.000 0.299 47 I C -1.841 174.112 176.117 -0.273 0.000 1.036 47 I CA -1.965 59.362 61.300 0.045 0.000 1.074 47 I CB 3.164 41.156 38.000 -0.013 0.000 1.258 47 I HN 0.827 9.133 8.210 0.161 0.000 0.430 48 G N 1.195 109.558 108.800 -0.728 0.000 2.416 48 G HA2 0.665 nan 3.960 nan 0.000 0.329 48 G HA3 0.665 nan 3.960 nan 0.000 0.329 48 G C -1.255 173.322 174.900 -0.539 0.000 1.173 48 G CA -1.201 43.164 45.100 -1.225 0.000 0.929 48 G HN 0.185 8.201 8.290 -0.458 0.000 0.475 49 G N 0.623 109.188 108.800 -0.392 0.000 3.251 49 G HA2 0.551 nan 3.960 nan 0.000 0.248 49 G HA3 0.551 nan 3.960 nan 0.000 0.248 49 G C 1.110 175.910 174.900 -0.167 0.000 1.320 49 G CA -1.368 43.606 45.100 -0.211 0.000 0.982 49 G HN 0.302 8.336 8.290 -0.427 0.000 0.575 50 I N 0.192 120.701 120.570 -0.101 0.000 2.091 50 I HA -0.225 nan 4.170 nan 0.000 0.239 50 I C 1.659 177.744 176.117 -0.052 0.000 1.061 50 I CA 2.780 64.040 61.300 -0.066 0.000 1.317 50 I CB -0.270 37.703 38.000 -0.045 0.000 1.031 50 I HN 0.245 8.402 8.210 -0.089 0.000 0.401 51 G N -3.128 105.644 108.800 -0.046 0.000 3.141 51 G HA2 0.031 nan 3.960 nan 0.000 0.218 51 G HA3 0.031 nan 3.960 nan 0.000 0.218 51 G C -1.118 173.782 174.900 0.000 0.000 1.170 51 G CA -0.919 44.171 45.100 -0.017 0.000 0.769 51 G HN 0.083 8.342 8.290 -0.052 0.000 0.546 52 G N -0.542 108.239 108.800 -0.033 0.000 2.320 52 G HA2 -0.064 nan 3.960 nan 0.000 0.274 52 G HA3 -0.064 nan 3.960 nan 0.000 0.274 52 G C -2.731 172.117 174.900 -0.086 0.000 1.324 52 G CA -0.507 44.626 45.100 0.054 0.000 0.957 52 G HN -0.643 7.532 8.290 -0.100 0.055 0.481 53 F N 0.294 120.244 119.950 -0.000 0.000 2.470 53 F HA 0.864 nan 4.527 nan 0.000 0.329 53 F C -0.020 175.779 175.800 -0.001 0.000 1.072 53 F CA -1.718 56.282 58.000 0.000 0.000 0.989 53 F CB 2.747 41.749 39.000 0.002 0.000 1.193 53 F HN -0.184 8.356 8.300 0.401 0.000 0.481 54 I N -3.775 116.879 120.570 0.140 0.000 2.865 54 I HA 0.571 nan 4.170 nan 0.000 0.302 54 I C -2.382 173.789 176.117 0.091 0.000 1.140 54 I CA -1.691 59.660 61.300 0.085 0.000 1.021 54 I CB 4.109 42.123 38.000 0.025 0.000 1.233 54 I HN 0.856 9.132 8.210 0.110 0.000 0.427 55 K N 3.752 124.187 120.400 0.058 0.000 2.143 55 K HA 0.589 nan 4.320 nan 0.000 0.272 55 K C -1.562 175.042 176.600 0.007 0.000 1.001 55 K CA -0.794 55.519 56.287 0.043 0.000 0.915 55 K CB 1.194 33.713 32.500 0.032 0.000 1.047 55 K HN -0.126 8.150 8.250 0.044 0.000 0.458 56 V N -0.750 119.164 119.914 0.001 0.000 3.181 56 V HA 0.730 nan 4.120 nan 0.000 0.308 56 V C -2.239 173.812 176.094 -0.072 0.000 1.214 56 V CA -2.837 59.442 62.300 -0.035 0.000 1.053 56 V CB 4.453 36.276 31.823 0.000 0.000 1.069 56 V HN 0.943 9.147 8.190 0.024 0.000 0.441 57 R N -1.571 118.848 120.500 -0.136 0.000 2.387 57 R HA 0.558 nan 4.340 nan 0.000 0.314 57 R C -1.725 174.543 176.300 -0.055 0.000 0.958 57 R CA -1.517 54.435 56.100 -0.248 0.000 0.846 57 R CB 2.365 32.241 30.300 -0.707 0.000 1.147 57 R HN 0.378 8.589 8.270 -0.098 0.000 0.447 58 Q N 5.016 124.818 119.800 0.002 0.000 2.278 58 Q HA 0.471 nan 4.340 nan 0.000 0.257 58 Q C -1.501 174.504 176.000 0.009 0.000 0.928 58 Q CA -0.878 54.963 55.803 0.064 0.000 0.932 58 Q CB 2.290 31.072 28.738 0.073 0.000 1.221 58 Q HN 0.636 8.948 8.270 0.069 0.000 0.434 59 Y N 7.056 127.421 120.300 0.108 0.000 2.429 59 Y HA 0.221 nan 4.550 nan 0.000 0.342 59 Y C -1.590 174.355 175.900 0.075 0.000 1.004 59 Y CA -1.014 57.155 58.100 0.115 0.000 1.075 59 Y CB 2.917 41.432 38.460 0.092 0.000 1.214 59 Y HN 0.952 9.448 8.280 0.359 0.000 0.455 60 D N 0.977 121.507 120.400 0.216 0.000 2.326 60 D HA 0.111 nan 4.640 nan 0.000 0.248 60 D C -0.596 175.773 176.300 0.116 0.000 1.001 60 D CA -0.671 53.408 54.000 0.131 0.000 0.961 60 D CB 1.535 42.387 40.800 0.087 0.000 1.183 60 D HN 0.100 8.603 8.370 0.222 0.000 0.502 61 Q N -2.629 117.219 119.800 0.080 0.000 2.457 61 Q HA -0.298 nan 4.340 nan 0.000 0.283 61 Q C -0.055 175.980 176.000 0.057 0.000 1.234 61 Q CA 0.733 56.572 55.803 0.061 0.000 0.877 61 Q CB -1.911 26.859 28.738 0.054 0.000 1.250 61 Q HN 0.490 8.803 8.270 0.072 0.000 0.481 62 I N -0.181 120.424 120.570 0.059 0.000 2.428 62 I HA 0.046 nan 4.170 nan 0.000 0.289 62 I C -0.658 175.474 176.117 0.024 0.000 1.019 62 I CA -1.771 59.550 61.300 0.035 0.000 1.351 62 I CB 0.823 38.839 38.000 0.026 0.000 1.412 62 I HN -0.081 8.153 8.210 0.069 0.017 0.513 63 L N 7.387 128.619 121.223 0.015 0.000 2.275 63 L HA 0.617 nan 4.340 nan 0.000 0.288 63 L C -1.862 175.013 176.870 0.008 0.000 1.046 63 L CA -0.585 54.263 54.840 0.014 0.000 0.805 63 L CB 0.977 43.043 42.059 0.012 0.000 1.193 63 L HN 0.225 8.461 8.230 0.010 0.000 0.426 64 I N 5.256 125.834 120.570 0.013 0.000 2.647 64 I HA 0.416 nan 4.170 nan 0.000 0.295 64 I C -2.447 173.684 176.117 0.022 0.000 1.078 64 I CA -1.173 60.133 61.300 0.011 0.000 1.048 64 I CB 4.191 42.196 38.000 0.009 0.000 1.239 64 I HN 0.767 8.989 8.210 0.019 0.000 0.421 65 E N 5.344 125.558 120.200 0.023 0.000 2.129 65 E HA 0.549 nan 4.350 nan 0.000 0.268 65 E C -1.348 175.281 176.600 0.049 0.000 0.900 65 E CA -1.773 54.651 56.400 0.039 0.000 0.755 65 E CB 2.556 32.271 29.700 0.025 0.000 1.117 65 E HN 0.345 8.714 8.360 0.015 0.000 0.410 66 I N 6.318 126.933 120.570 0.076 0.000 2.337 66 I HA 0.175 nan 4.170 nan 0.000 0.285 66 I C -0.177 176.022 176.117 0.137 0.000 1.041 66 I CA -0.614 60.727 61.300 0.069 0.000 1.199 66 I CB 0.498 38.515 38.000 0.029 0.000 1.370 66 I HN 0.848 9.024 8.210 0.096 0.092 0.470 67 C N 8.858 128.225 119.300 0.112 0.000 4.056 67 C HA -0.315 nan 4.460 nan 0.000 0.302 67 C C 1.253 176.377 174.990 0.223 0.000 1.356 67 C CA 0.803 59.908 59.018 0.145 0.000 2.074 67 C CB -3.246 24.571 27.740 0.129 0.000 1.328 67 C HN 0.699 8.971 8.230 0.070 0.000 0.684 68 G N -1.582 107.280 108.800 0.103 0.000 2.184 68 G HA2 -0.420 nan 3.960 nan 0.000 0.264 68 G HA3 -0.420 nan 3.960 nan 0.000 0.264 68 G C -0.715 174.126 174.900 -0.099 0.000 0.975 68 G CA 0.763 45.851 45.100 -0.020 0.000 0.642 68 G HN 0.379 8.716 8.290 0.079 0.000 0.536 69 H N 2.036 121.107 119.070 0.002 0.000 2.519 69 H HA 0.163 nan 4.556 nan 0.000 0.316 69 H C -0.886 174.443 175.328 0.002 0.000 1.065 69 H CA -1.259 54.790 56.048 0.002 0.000 1.264 69 H CB 0.725 30.488 29.762 0.003 0.000 1.413 69 H HN -0.059 8.213 8.280 0.339 0.211 0.465 70 K N 5.573 126.031 120.400 0.097 0.000 2.237 70 K HA 0.313 nan 4.320 nan 0.000 0.270 70 K C -1.136 175.502 176.600 0.064 0.000 1.015 70 K CA 0.466 56.789 56.287 0.061 0.000 0.949 70 K CB 0.710 33.229 32.500 0.031 0.000 0.976 70 K HN 0.579 8.865 8.250 0.060 0.000 0.472 71 A N 2.620 125.467 122.820 0.045 0.000 2.539 71 A HA 0.675 nan 4.320 nan 0.000 0.296 71 A C -2.371 175.230 177.584 0.028 0.000 1.073 71 A CA -0.954 51.105 52.037 0.036 0.000 0.700 71 A CB 3.766 22.784 19.000 0.031 0.000 1.296 71 A HN 0.695 8.867 8.150 0.038 0.000 0.405 72 I N -0.455 120.131 120.570 0.027 0.000 2.571 72 I HA 0.517 nan 4.170 nan 0.000 0.289 72 I C -0.983 175.152 176.117 0.030 0.000 1.115 72 I CA -0.517 60.800 61.300 0.027 0.000 1.045 72 I CB 3.284 41.299 38.000 0.026 0.000 1.238 72 I HN 0.307 8.881 8.210 0.026 -0.348 0.424 73 G N 4.589 113.410 108.800 0.035 0.000 2.340 73 G HA2 0.013 nan 3.960 nan 0.000 0.299 73 G HA3 0.013 nan 3.960 nan 0.000 0.299 73 G C -2.917 172.015 174.900 0.053 0.000 1.291 73 G CA 0.596 45.719 45.100 0.039 0.000 0.841 73 G HN 0.445 8.757 8.290 0.036 0.000 0.500 74 T N 1.773 116.360 114.554 0.055 0.000 2.907 74 T HA 0.464 nan 4.350 nan 0.000 0.298 74 T C -0.558 174.185 174.700 0.072 0.000 1.017 74 T CA 1.120 63.265 62.100 0.075 0.000 1.118 74 T CB 0.085 68.994 68.868 0.067 0.000 0.948 74 T HN -0.158 8.110 8.240 0.047 0.000 0.531 75 V N -0.469 119.506 119.914 0.102 0.000 2.789 75 V HA 0.986 nan 4.120 nan 0.000 0.311 75 V C -1.805 174.367 176.094 0.131 0.000 1.073 75 V CA -2.264 60.087 62.300 0.084 0.000 0.921 75 V CB 2.715 34.569 31.823 0.052 0.000 1.009 75 V HN 0.528 8.805 8.190 0.145 0.000 0.426 76 L N 4.006 125.282 121.223 0.089 0.000 2.309 76 L HA 0.777 nan 4.340 nan 0.000 0.282 76 L C -1.174 175.735 176.870 0.066 0.000 1.036 76 L CA -1.180 53.713 54.840 0.087 0.000 0.806 76 L CB 1.692 43.780 42.059 0.048 0.000 1.220 76 L HN 0.446 8.710 8.230 0.057 0.000 0.429 77 V N 1.915 121.873 119.914 0.074 0.000 2.495 77 V HA 0.784 nan 4.120 nan 0.000 0.298 77 V C -1.053 175.028 176.094 -0.021 0.000 1.031 77 V CA -1.594 60.719 62.300 0.021 0.000 0.871 77 V CB 2.038 33.886 31.823 0.043 0.000 0.988 77 V HN 0.587 8.836 8.190 0.098 0.000 0.432 78 G N 3.749 112.530 108.800 -0.031 0.000 2.554 78 G HA2 0.533 nan 3.960 nan 0.000 0.306 78 G HA3 0.533 nan 3.960 nan 0.000 0.306 78 G C -3.234 171.646 174.900 -0.032 0.000 1.320 78 G CA 0.427 45.503 45.100 -0.039 0.000 0.800 78 G HN 0.326 8.601 8.290 -0.026 0.000 0.481 79 P HA 0.096 nan 4.420 nan 0.000 0.226 79 P C -1.246 176.043 177.300 -0.019 0.000 1.758 79 P CA -0.799 62.288 63.100 -0.022 0.000 0.896 79 P CB -1.483 30.206 31.700 -0.018 0.000 1.784 80 T N 3.207 117.749 114.554 -0.020 0.000 2.919 80 T HA 0.201 nan 4.350 nan 0.000 0.302 80 T C -0.011 174.679 174.700 -0.018 0.000 1.031 80 T CA -2.636 59.452 62.100 -0.019 0.000 1.127 80 T CB 0.592 69.448 68.868 -0.020 0.000 0.952 80 T HN -0.274 7.872 8.240 -0.022 0.080 0.540 81 P HA 0.007 nan 4.420 nan 0.000 0.221 81 P C -1.743 175.549 177.300 -0.014 0.000 1.150 81 P CA 1.164 64.255 63.100 -0.014 0.000 0.800 81 P CB 0.385 32.077 31.700 -0.013 0.000 0.787 82 V N -1.974 117.931 119.914 -0.015 0.000 2.971 82 V HA 0.170 nan 4.120 nan 0.000 0.309 82 V C -2.271 173.814 176.094 -0.015 0.000 1.130 82 V CA -2.184 60.108 62.300 -0.014 0.000 0.964 82 V CB 3.725 35.541 31.823 -0.012 0.000 1.029 82 V HN -0.642 7.505 8.190 -0.017 0.033 0.427 83 N N 3.726 122.418 118.700 -0.014 0.000 2.513 83 N HA 0.177 nan 4.740 nan 0.000 0.268 83 N C -1.046 174.456 175.510 -0.013 0.000 1.180 83 N CA 0.705 53.747 53.050 -0.015 0.000 0.948 83 N CB 0.976 39.455 38.487 -0.014 0.000 1.083 83 N HN 0.113 8.507 8.380 -0.013 -0.022 0.455 84 I N 4.326 124.888 120.570 -0.013 0.000 2.389 84 I HA 0.425 nan 4.170 nan 0.000 0.288 84 I C -1.099 175.011 176.117 -0.011 0.000 0.999 84 I CA -0.798 60.494 61.300 -0.014 0.000 1.129 84 I CB 2.363 40.353 38.000 -0.017 0.000 1.288 84 I HN 0.880 8.975 8.210 -0.013 0.107 0.444 85 I N 8.413 128.977 120.570 -0.011 0.000 2.297 85 I HA 0.331 nan 4.170 nan 0.000 0.291 85 I C -0.540 175.570 176.117 -0.011 0.000 1.033 85 I CA -2.806 58.489 61.300 -0.009 0.000 1.253 85 I CB -1.448 36.547 38.000 -0.009 0.000 1.396 85 I HN 0.846 9.049 8.210 -0.012 0.000 0.476 86 G N 5.180 113.975 108.800 -0.008 0.000 2.543 86 G HA2 0.440 nan 3.960 nan 0.000 0.290 86 G HA3 0.440 nan 3.960 nan 0.000 0.290 86 G C 0.517 175.413 174.900 -0.007 0.000 1.310 86 G CA -1.440 43.655 45.100 -0.008 0.000 1.025 86 G HN -0.174 8.114 8.290 -0.004 0.000 0.502 87 R N 0.066 120.562 120.500 -0.006 0.000 2.120 87 R HA -0.465 nan 4.340 nan 0.000 0.234 87 R C 2.477 178.776 176.300 -0.001 0.000 1.123 87 R CA 4.101 60.198 56.100 -0.005 0.000 0.975 87 R CB -0.157 30.140 30.300 -0.004 0.000 0.866 87 R HN 0.557 8.822 8.270 -0.007 0.000 0.446 88 N N -0.638 118.065 118.700 0.004 0.000 2.223 88 N HA -0.255 nan 4.740 nan 0.000 0.185 88 N C 1.461 176.976 175.510 0.009 0.000 1.016 88 N CA 2.898 55.954 53.050 0.009 0.000 0.863 88 N CB -0.709 37.787 38.487 0.015 0.000 0.983 88 N HN -0.468 7.895 8.380 0.004 0.019 0.429 89 L N -1.527 119.699 121.223 0.006 0.000 2.316 89 L HA -0.059 nan 4.340 nan 0.000 0.207 89 L C 1.643 178.510 176.870 -0.004 0.000 1.070 89 L CA 1.339 56.182 54.840 0.005 0.000 0.820 89 L CB 0.170 42.233 42.059 0.006 0.000 0.992 89 L HN -0.699 7.515 8.230 0.004 0.018 0.466 90 L N -1.151 120.065 121.223 -0.011 0.000 2.043 90 L HA -0.516 nan 4.340 nan 0.000 0.212 90 L C 2.066 178.922 176.870 -0.024 0.000 1.075 90 L CA 3.758 58.583 54.840 -0.024 0.000 0.752 90 L CB -0.587 41.459 42.059 -0.023 0.000 0.891 90 L HN 0.006 8.231 8.230 -0.009 0.000 0.432 91 T N -3.626 110.921 114.554 -0.012 0.000 2.746 91 T HA -0.365 nan 4.350 nan 0.000 0.267 91 T C 2.630 177.327 174.700 -0.005 0.000 1.039 91 T CA 3.680 65.775 62.100 -0.009 0.000 1.142 91 T CB -0.768 68.099 68.868 -0.002 0.000 0.866 91 T HN -0.013 8.222 8.240 -0.008 0.000 0.444 92 Q N 1.667 121.467 119.800 0.001 0.000 2.181 92 Q HA -0.200 nan 4.340 nan 0.000 0.205 92 Q C 1.496 177.503 176.000 0.013 0.000 0.980 92 Q CA 2.410 58.220 55.803 0.011 0.000 0.862 92 Q CB -0.404 28.345 28.738 0.018 0.000 0.905 92 Q HN -0.124 8.036 8.270 0.001 0.110 0.429 93 I N -8.478 112.083 120.570 -0.014 0.000 3.810 93 I HA 0.225 nan 4.170 nan 0.000 0.322 93 I C 0.449 176.520 176.117 -0.077 0.000 1.288 93 I CA -0.801 60.471 61.300 -0.046 0.000 1.143 93 I CB -0.318 37.602 38.000 -0.134 0.000 1.012 93 I HN -0.795 7.283 8.210 -0.024 0.118 0.423 94 G N 0.564 109.340 108.800 -0.039 0.000 2.221 94 G HA2 -0.371 nan 3.960 nan 0.000 0.265 94 G HA3 -0.371 nan 3.960 nan 0.000 0.265 94 G C -0.478 174.391 174.900 -0.050 0.000 1.041 94 G CA 0.433 45.513 45.100 -0.032 0.000 0.807 94 G HN -0.249 7.830 8.290 -0.022 0.198 0.502 95 C N -1.025 118.238 119.300 -0.061 0.000 2.576 95 C HA 0.206 nan 4.460 nan 0.000 0.401 95 C C 0.083 175.053 174.990 -0.034 0.000 1.314 95 C CA 0.504 59.486 59.018 -0.059 0.000 1.855 95 C CB -0.882 26.819 27.740 -0.065 0.000 2.537 95 C HN -0.416 7.758 8.230 -0.058 0.021 0.578 96 T N 5.952 120.490 114.554 -0.027 0.000 2.924 96 T HA 0.227 nan 4.350 nan 0.000 0.291 96 T C -1.295 173.405 174.700 -0.001 0.000 1.045 96 T CA -1.131 60.961 62.100 -0.014 0.000 1.015 96 T CB 1.583 70.441 68.868 -0.016 0.000 1.103 96 T HN 0.181 8.402 8.240 -0.032 0.000 0.496 97 L N 1.276 122.511 121.223 0.020 0.000 2.289 97 L HA 0.236 nan 4.340 nan 0.000 0.285 97 L C -0.427 176.490 176.870 0.077 0.000 1.049 97 L CA -0.440 54.435 54.840 0.058 0.000 0.804 97 L CB 0.664 42.782 42.059 0.099 0.000 1.195 97 L HN 0.146 8.387 8.230 0.018 0.000 0.428 98 N N 3.349 122.107 118.700 0.097 0.000 2.249 98 N HA 0.363 nan 4.740 nan 0.000 0.296 98 N C -1.661 173.961 175.510 0.186 0.000 1.051 98 N CA -0.245 52.842 53.050 0.061 0.000 0.815 98 N CB 2.160 40.652 38.487 0.009 0.000 1.487 98 N HN 0.270 8.706 8.380 0.093 0.000 0.475 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 8.178 8.300 -0.204 0.000 0.574