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 1t3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.599 120.405 119.800 0.011 0.000 2.307 2 Q HA 0.668 5.006 4.340 -0.002 0.000 0.262 2 Q C -1.021 174.985 176.000 0.010 0.000 0.961 2 Q CA -0.654 55.153 55.803 0.007 0.000 0.882 2 Q CB 0.986 29.731 28.738 0.012 0.000 1.264 2 Q HN 0.380 nan 8.270 nan 0.000 0.446 3 I N 3.267 123.837 120.570 0.000 0.000 2.354 3 I HA 0.183 4.352 4.170 -0.002 0.000 0.286 3 I C 0.511 176.624 176.117 -0.007 0.000 1.007 3 I CA -0.590 60.712 61.300 0.004 0.000 1.167 3 I CB 1.774 39.772 38.000 -0.003 0.000 1.320 3 I HN 0.599 nan 8.210 nan 0.000 0.458 4 T N 5.858 120.418 114.554 0.011 0.000 2.855 4 T HA 0.172 4.521 4.350 -0.002 0.000 0.322 4 T C 0.754 175.430 174.700 -0.040 0.000 1.088 4 T CA 0.465 62.556 62.100 -0.014 0.000 1.104 4 T CB 0.369 69.319 68.868 0.137 0.000 0.996 4 T HN 0.484 nan 8.240 nan 0.000 0.549 5 L N 2.908 124.041 121.223 -0.150 0.000 3.014 5 L HA 0.275 4.614 4.340 -0.002 0.000 0.263 5 L C 1.268 178.103 176.870 -0.060 0.000 1.207 5 L CA -0.376 54.396 54.840 -0.114 0.000 1.017 5 L CB 0.018 41.982 42.059 -0.158 0.000 1.360 5 L HN 0.797 nan 8.230 nan 0.000 0.560 6 W N 1.916 123.208 121.300 -0.014 0.000 2.374 6 W HA -0.136 4.523 4.660 -0.002 0.000 0.288 6 W C 1.367 177.878 176.519 -0.013 0.000 1.218 6 W CA 0.470 57.807 57.345 -0.013 0.000 1.245 6 W CB 0.167 29.621 29.460 -0.010 0.000 1.126 6 W HN 0.126 nan 8.180 nan 0.000 0.545 7 K N -0.276 120.258 120.400 0.222 0.000 2.378 7 K HA 0.534 4.852 4.320 -0.002 0.000 0.244 7 K C -0.279 176.361 176.600 0.067 0.000 1.039 7 K CA -1.021 55.338 56.287 0.119 0.000 0.863 7 K CB 0.931 33.487 32.500 0.094 0.000 1.326 7 K HN -0.275 nan 8.250 nan 0.000 0.460 8 R N 1.163 121.689 120.500 0.042 0.000 2.585 8 R HA 0.063 4.402 4.340 -0.002 0.000 0.275 8 R C -1.892 174.419 176.300 0.018 0.000 1.018 8 R CA -1.163 54.950 56.100 0.021 0.000 1.072 8 R CB -0.002 30.306 30.300 0.014 0.000 0.953 8 R HN 0.489 nan 8.270 nan 0.000 0.419 9 P HA 0.094 nan 4.420 nan 0.000 0.231 9 P C -0.683 176.617 177.300 0.001 0.000 1.811 9 P CA 0.086 63.189 63.100 0.004 0.000 1.051 9 P CB 0.109 31.804 31.700 -0.007 0.000 1.951 10 L N 2.611 123.838 121.223 0.006 0.000 2.305 10 L HA 0.422 4.760 4.340 -0.002 0.000 0.281 10 L C 0.920 177.793 176.870 0.005 0.000 1.085 10 L CA -0.600 54.243 54.840 0.004 0.000 0.813 10 L CB 1.314 43.377 42.059 0.006 0.000 1.157 10 L HN 0.109 nan 8.230 nan 0.000 0.436 11 V N -0.581 119.334 119.914 0.003 0.000 3.160 11 V HA 0.600 4.719 4.120 -0.002 0.000 0.310 11 V C -0.113 175.984 176.094 0.006 0.000 1.181 11 V CA -0.699 61.605 62.300 0.005 0.000 1.047 11 V CB 1.945 33.770 31.823 0.003 0.000 1.068 11 V HN 0.612 nan 8.190 nan 0.000 0.441 12 T N 3.986 118.546 114.554 0.010 0.000 2.817 12 T HA 0.676 5.025 4.350 -0.002 0.000 0.293 12 T C 0.007 174.714 174.700 0.011 0.000 0.964 12 T CA 0.158 62.263 62.100 0.009 0.000 1.085 12 T CB 0.429 69.304 68.868 0.011 0.000 0.921 12 T HN 0.950 nan 8.240 nan 0.000 0.502 13 I N 0.205 120.778 120.570 0.006 0.000 2.957 13 I HA 0.796 4.965 4.170 -0.002 0.000 0.310 13 I C -0.486 175.632 176.117 0.002 0.000 1.063 13 I CA -1.517 59.786 61.300 0.006 0.000 1.033 13 I CB 2.261 40.262 38.000 0.001 0.000 1.230 13 I HN 0.398 nan 8.210 nan 0.000 0.447 14 R N 4.665 125.166 120.500 0.002 0.000 2.480 14 R HA 0.719 5.058 4.340 -0.002 0.000 0.306 14 R C -1.802 174.492 176.300 -0.009 0.000 0.958 14 R CA -0.689 55.408 56.100 -0.004 0.000 0.861 14 R CB 1.744 32.044 30.300 -0.001 0.000 1.171 14 R HN 0.846 nan 8.270 nan 0.000 0.445 15 I N 3.390 123.948 120.570 -0.020 0.000 2.722 15 I HA 0.298 4.467 4.170 -0.002 0.000 0.292 15 I C 0.196 176.287 176.117 -0.043 0.000 1.267 15 I CA 0.424 61.706 61.300 -0.031 0.000 1.036 15 I CB 1.894 39.872 38.000 -0.038 0.000 1.281 15 I HN 0.906 nan 8.210 nan 0.000 0.423 16 G N 5.093 113.864 108.800 -0.048 0.000 2.258 16 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.274 16 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.274 16 G C 1.041 175.919 174.900 -0.037 0.000 1.021 16 G CA 0.680 45.748 45.100 -0.054 0.000 0.798 16 G HN 2.125 nan 8.290 nan 0.000 0.507 17 G N -1.562 107.223 108.800 -0.025 0.000 2.379 17 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.297 17 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.297 17 G C 0.207 175.096 174.900 -0.020 0.000 1.004 17 G CA 1.307 46.396 45.100 -0.018 0.000 0.921 17 G HN 1.146 nan 8.290 nan 0.000 0.511 18 Q N -1.225 118.561 119.800 -0.024 0.000 2.342 18 Q HA 0.686 5.024 4.340 -0.002 0.000 0.267 18 Q C 0.175 176.165 176.000 -0.017 0.000 1.038 18 Q CA -0.905 54.885 55.803 -0.021 0.000 0.832 18 Q CB 2.028 30.750 28.738 -0.027 0.000 1.323 18 Q HN 0.289 nan 8.270 nan 0.000 0.448 19 L N 2.272 123.487 121.223 -0.013 0.000 2.312 19 L HA 0.511 4.850 4.340 -0.002 0.000 0.281 19 L C -0.267 176.597 176.870 -0.010 0.000 1.070 19 L CA -0.235 54.600 54.840 -0.009 0.000 0.805 19 L CB 0.806 42.862 42.059 -0.005 0.000 1.174 19 L HN 0.491 nan 8.230 nan 0.000 0.434 20 K N 2.089 122.483 120.400 -0.009 0.000 2.509 20 K HA 0.470 4.789 4.320 -0.002 0.000 0.266 20 K C -1.325 175.272 176.600 -0.006 0.000 0.987 20 K CA -1.048 55.233 56.287 -0.010 0.000 0.868 20 K CB 2.275 34.766 32.500 -0.016 0.000 1.421 20 K HN 0.297 nan 8.250 nan 0.000 0.444 21 E N 0.935 121.131 120.200 -0.006 0.000 2.197 21 E HA 0.569 4.918 4.350 -0.002 0.000 0.281 21 E C -1.047 175.550 176.600 -0.006 0.000 0.995 21 E CA -0.489 55.909 56.400 -0.004 0.000 0.808 21 E CB 1.860 31.559 29.700 -0.002 0.000 1.093 21 E HN 0.664 nan 8.360 nan 0.000 0.394 22 A N 3.268 126.085 122.820 -0.005 0.000 2.539 22 A HA 0.584 4.903 4.320 -0.002 0.000 0.296 22 A C -0.919 176.661 177.584 -0.006 0.000 1.073 22 A CA -0.725 51.309 52.037 -0.007 0.000 0.700 22 A CB 1.011 20.007 19.000 -0.008 0.000 1.296 22 A HN 0.531 nan 8.150 nan 0.000 0.405 23 L N 1.599 122.817 121.223 -0.008 0.000 2.331 23 L HA 0.284 4.623 4.340 -0.002 0.000 0.278 23 L C -0.504 176.359 176.870 -0.012 0.000 1.106 23 L CA -0.305 54.529 54.840 -0.009 0.000 0.824 23 L CB 0.848 42.901 42.059 -0.011 0.000 1.142 23 L HN 0.587 nan 8.230 nan 0.000 0.443 24 L N 4.012 125.227 121.223 -0.014 0.000 2.342 24 L HA 0.165 4.504 4.340 -0.002 0.000 0.285 24 L C -0.243 176.616 176.870 -0.018 0.000 1.095 24 L CA 0.084 54.913 54.840 -0.018 0.000 0.843 24 L CB 0.134 42.180 42.059 -0.022 0.000 1.201 24 L HN 0.509 nan 8.230 nan 0.000 0.445 25 D N 1.847 122.237 120.400 -0.017 0.000 2.446 25 D HA 0.098 4.737 4.640 -0.002 0.000 0.251 25 D C 1.241 177.531 176.300 -0.016 0.000 1.137 25 D CA -0.362 53.627 54.000 -0.018 0.000 0.890 25 D CB 1.432 42.222 40.800 -0.017 0.000 1.071 25 D HN 0.554 nan 8.370 nan 0.000 0.528 26 T N -0.299 114.245 114.554 -0.017 0.000 3.007 26 T HA -0.005 4.343 4.350 -0.002 0.000 0.270 26 T C 1.720 176.413 174.700 -0.013 0.000 1.107 26 T CA 0.761 62.853 62.100 -0.013 0.000 1.118 26 T CB 0.042 68.904 68.868 -0.010 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.665 109.454 108.800 -0.018 0.000 2.813 27 G HA2 0.474 4.433 3.960 -0.002 0.000 0.209 27 G HA3 0.474 4.433 3.960 -0.002 0.000 0.209 27 G C 0.469 175.357 174.900 -0.021 0.000 1.150 27 G CA 0.058 45.145 45.100 -0.021 0.000 0.785 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.426 123.235 122.820 -0.018 0.000 2.271 28 A HA 0.537 4.856 4.320 -0.002 0.000 0.317 28 A C 0.655 178.234 177.584 -0.008 0.000 1.245 28 A CA -0.492 51.535 52.037 -0.016 0.000 0.857 28 A CB 0.899 19.890 19.000 -0.015 0.000 1.175 28 A HN 0.036 nan 8.150 nan 0.000 0.512 29 D N 0.892 121.288 120.400 -0.005 0.000 2.117 29 D HA -0.036 4.603 4.640 -0.002 0.000 0.198 29 D C -0.151 176.153 176.300 0.008 0.000 0.982 29 D CA 1.587 55.588 54.000 0.003 0.000 0.828 29 D CB 0.287 41.091 40.800 0.007 0.000 0.967 29 D HN 0.594 nan 8.370 nan 0.000 0.464 30 D N -0.538 119.867 120.400 0.009 0.000 2.671 30 D HA 0.191 4.830 4.640 -0.002 0.000 0.232 30 D C -0.493 175.815 176.300 0.013 0.000 1.114 30 D CA -0.321 53.689 54.000 0.016 0.000 0.858 30 D CB 2.024 42.840 40.800 0.027 0.000 1.544 30 D HN -0.253 nan 8.370 nan 0.000 0.471 31 T N 0.631 115.195 114.554 0.017 0.000 2.888 31 T HA 0.264 4.613 4.350 -0.002 0.000 0.301 31 T C -0.122 174.588 174.700 0.017 0.000 1.001 31 T CA 0.013 62.120 62.100 0.013 0.000 1.147 31 T CB 0.620 69.497 68.868 0.015 0.000 0.931 31 T HN 0.114 nan 8.240 nan 0.000 0.541 32 V N 6.341 126.259 119.914 0.008 0.000 2.569 32 V HA 0.590 4.709 4.120 -0.002 0.000 0.301 32 V C -1.137 174.955 176.094 -0.003 0.000 1.044 32 V CA -0.783 61.522 62.300 0.008 0.000 0.874 32 V CB 1.171 32.998 31.823 0.006 0.000 1.002 32 V HN 0.759 nan 8.190 nan 0.000 0.424 33 L N 4.792 126.012 121.223 -0.006 0.000 2.330 33 L HA 0.638 4.977 4.340 -0.002 0.000 0.271 33 L C 0.372 177.228 176.870 -0.022 0.000 1.013 33 L CA -0.871 53.959 54.840 -0.018 0.000 0.816 33 L CB 1.982 44.023 42.059 -0.030 0.000 1.287 33 L HN 0.598 nan 8.230 nan 0.000 0.435 34 E N 0.650 120.835 120.200 -0.025 0.000 2.436 34 E HA -0.044 4.305 4.350 -0.002 0.000 0.262 34 E C -0.388 176.191 176.600 -0.036 0.000 1.063 34 E CA -0.166 56.218 56.400 -0.027 0.000 0.944 34 E CB 0.461 30.147 29.700 -0.024 0.000 0.950 34 E HN 0.338 nan 8.360 nan 0.000 0.444 35 E N 2.637 122.815 120.200 -0.036 0.000 2.652 35 E HA -0.051 4.298 4.350 -0.002 0.000 0.255 35 E C -0.815 175.754 176.600 -0.051 0.000 0.952 35 E CA 0.838 57.210 56.400 -0.046 0.000 0.947 35 E CB 0.050 29.725 29.700 -0.041 0.000 0.912 35 E HN 0.413 nan 8.360 nan 0.000 0.489 36 M N 2.249 121.808 119.600 -0.068 0.000 2.471 36 M HA 0.367 4.845 4.480 -0.002 0.000 0.284 36 M C -0.989 175.256 176.300 -0.092 0.000 1.203 36 M CA -0.677 54.577 55.300 -0.075 0.000 0.915 36 M CB 1.725 34.272 32.600 -0.087 0.000 1.734 36 M HN 0.277 nan 8.290 nan 0.000 0.485 37 N N 2.501 121.157 118.700 -0.073 0.000 3.083 37 N HA 0.389 5.128 4.740 -0.002 0.000 0.260 37 N C -1.273 174.191 175.510 -0.078 0.000 1.163 37 N CA -0.332 52.684 53.050 -0.056 0.000 1.060 37 N CB 0.480 38.954 38.487 -0.022 0.000 1.345 37 N HN 0.625 nan 8.380 nan 0.000 0.515 38 L N 2.902 124.021 121.223 -0.173 0.000 2.439 38 L HA 0.292 4.631 4.340 -0.002 0.000 0.269 38 L C -1.562 175.265 176.870 -0.071 0.000 1.179 38 L CA -1.429 53.261 54.840 -0.251 0.000 0.828 38 L CB 0.338 41.983 42.059 -0.690 0.000 1.106 38 L HN 0.352 nan 8.230 nan 0.000 0.467 39 P HA 0.429 nan 4.420 nan 0.000 0.276 39 P C -0.154 177.262 177.300 0.193 0.000 1.244 39 P CA 0.010 63.164 63.100 0.091 0.000 0.801 39 P CB 1.333 33.063 31.700 0.051 0.000 1.006 40 G N -1.537 107.414 108.800 0.250 0.000 2.462 40 G HA2 0.351 4.310 3.960 -0.002 0.000 0.685 40 G HA3 0.351 4.310 3.960 -0.002 0.000 0.685 40 G C -0.572 174.528 174.900 0.332 0.000 1.295 40 G CA -0.316 44.945 45.100 0.268 0.000 0.941 40 G HN 0.636 nan 8.290 nan 0.000 0.554 41 K N -0.258 120.257 120.400 0.192 0.000 2.258 41 K HA 0.725 5.044 4.320 -0.002 0.000 0.264 41 K C 0.451 177.076 176.600 0.040 0.000 1.007 41 K CA 0.864 57.181 56.287 0.049 0.000 0.941 41 K CB 0.554 33.036 32.500 -0.030 0.000 0.966 41 K HN 1.997 nan 8.250 nan 0.000 0.480 42 W N -2.711 118.436 121.300 -0.256 0.000 3.025 42 W HA 0.719 5.378 4.660 -0.001 0.000 0.343 42 W C -0.655 175.721 176.519 -0.240 0.000 1.246 42 W CA -0.519 56.562 57.345 -0.440 0.000 1.178 42 W CB 0.471 29.367 29.460 -0.940 0.000 1.463 42 W HN 0.898 nan 8.180 nan 0.000 0.578 43 K N 1.756 122.216 120.400 0.100 0.000 2.422 43 K HA 0.698 5.016 4.320 -0.002 0.000 0.251 43 K C -3.028 173.735 176.600 0.272 0.000 0.933 43 K CA -1.566 54.734 56.287 0.021 0.000 0.798 43 K CB 1.333 33.831 32.500 -0.005 0.000 1.238 43 K HN 0.324 nan 8.250 nan 0.000 0.428 44 P HA 0.363 nan 4.420 nan 0.000 0.275 44 P C -0.966 176.419 177.300 0.141 0.000 1.228 44 P CA -0.172 63.091 63.100 0.271 0.000 0.786 44 P CB 0.945 32.782 31.700 0.228 0.000 0.927 45 K N 1.767 122.240 120.400 0.122 0.000 2.556 45 K HA 0.595 4.914 4.320 -0.002 0.000 0.274 45 K C -1.333 175.328 176.600 0.101 0.000 0.966 45 K CA -0.782 55.562 56.287 0.095 0.000 0.865 45 K CB 1.773 34.327 32.500 0.090 0.000 1.444 45 K HN 0.382 nan 8.250 nan 0.000 0.433 46 M N 4.499 124.171 119.600 0.120 0.000 2.321 46 M HA 0.461 4.940 4.480 -0.002 0.000 0.315 46 M C -0.602 175.881 176.300 0.305 0.000 1.052 46 M CA -0.914 54.502 55.300 0.194 0.000 0.936 46 M CB 1.694 34.381 32.600 0.144 0.000 1.639 46 M HN 0.525 nan 8.290 nan 0.000 0.433 47 I N -0.557 120.169 120.570 0.259 0.000 2.646 47 I HA 1.027 5.196 4.170 -0.002 0.000 0.299 47 I C -0.308 175.683 176.117 -0.210 0.000 1.036 47 I CA -0.750 60.610 61.300 0.099 0.000 1.074 47 I CB 2.117 40.131 38.000 0.022 0.000 1.258 47 I HN 0.669 nan 8.210 nan 0.000 0.430 48 G N 2.372 110.789 108.800 -0.639 0.000 2.495 48 G HA2 0.773 4.731 3.960 -0.002 0.000 0.318 48 G HA3 0.773 4.731 3.960 -0.002 0.000 0.318 48 G C -0.718 173.838 174.900 -0.572 0.000 1.257 48 G CA -0.571 43.771 45.100 -1.263 0.000 0.962 48 G HN 1.117 nan 8.290 nan 0.000 0.483 49 G N -0.184 108.360 108.800 -0.427 0.000 2.846 49 G HA2 0.492 4.451 3.960 -0.002 0.000 0.299 49 G HA3 0.492 4.451 3.960 -0.002 0.000 0.299 49 G C -0.726 174.080 174.900 -0.157 0.000 1.242 49 G CA -0.981 43.987 45.100 -0.220 0.000 0.800 49 G HN 0.710 nan 8.290 nan 0.000 0.538 50 I N 1.640 122.153 120.570 -0.096 0.000 2.668 50 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 50 I C 1.548 177.634 176.117 -0.052 0.000 1.168 50 I CA 2.043 63.307 61.300 -0.061 0.000 1.424 50 I CB 0.713 38.687 38.000 -0.043 0.000 1.377 50 I HN 1.156 nan 8.210 nan 0.000 0.560 51 G N 3.620 112.401 108.800 -0.033 0.000 2.213 51 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.236 51 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.236 51 G C 0.524 175.426 174.900 0.004 0.000 0.991 51 G CA -0.197 44.896 45.100 -0.012 0.000 0.629 51 G HN 1.537 nan 8.290 nan 0.000 0.517 52 G N -1.234 107.553 108.800 -0.023 0.000 2.337 52 G HA2 0.375 4.334 3.960 -0.002 0.000 0.197 52 G HA3 0.375 4.334 3.960 -0.002 0.000 0.197 52 G C -0.526 174.335 174.900 -0.064 0.000 1.238 52 G CA -0.126 45.001 45.100 0.045 0.000 1.119 52 G HN 1.094 nan 8.290 nan 0.000 0.514 53 F N 0.889 120.841 119.950 0.004 0.000 2.470 53 F HA 0.811 5.337 4.527 -0.002 0.000 0.329 53 F C 1.035 176.837 175.800 0.004 0.000 1.072 53 F CA -0.279 57.724 58.000 0.005 0.000 0.989 53 F CB 1.761 40.765 39.000 0.007 0.000 1.193 53 F HN 0.638 nan 8.300 nan 0.000 0.481 54 I N -1.049 119.616 120.570 0.158 0.000 2.785 54 I HA 0.594 4.763 4.170 -0.002 0.000 0.302 54 I C -1.373 174.813 176.117 0.114 0.000 1.069 54 I CA -1.167 60.194 61.300 0.102 0.000 1.045 54 I CB 2.224 40.248 38.000 0.041 0.000 1.236 54 I HN 0.407 nan 8.210 nan 0.000 0.429 55 K N 4.026 124.472 120.400 0.076 0.000 2.234 55 K HA 0.634 4.953 4.320 -0.002 0.000 0.282 55 K C -0.579 176.040 176.600 0.031 0.000 1.039 55 K CA -0.688 55.638 56.287 0.064 0.000 0.928 55 K CB 1.896 34.425 32.500 0.049 0.000 1.039 55 K HN 0.601 nan 8.250 nan 0.000 0.470 56 V N -0.442 119.493 119.914 0.034 0.000 3.130 56 V HA 0.566 4.685 4.120 -0.002 0.000 0.310 56 V C -0.892 175.190 176.094 -0.020 0.000 1.158 56 V CA -1.376 60.923 62.300 -0.001 0.000 1.029 56 V CB 1.962 33.800 31.823 0.025 0.000 1.057 56 V HN 0.686 nan 8.190 nan 0.000 0.436 57 R N 1.658 122.095 120.500 -0.104 0.000 2.295 57 R HA 0.470 4.809 4.340 -0.002 0.000 0.324 57 R C -0.652 175.629 176.300 -0.030 0.000 0.968 57 R CA -0.432 55.552 56.100 -0.192 0.000 0.837 57 R CB 1.795 31.631 30.300 -0.773 0.000 1.133 57 R HN 0.894 nan 8.270 nan 0.000 0.450 58 Q N 3.715 123.544 119.800 0.049 0.000 2.349 58 Q HA 0.178 4.517 4.340 -0.002 0.000 0.254 58 Q C -1.353 174.655 176.000 0.013 0.000 0.980 58 Q CA -0.358 55.490 55.803 0.075 0.000 0.924 58 Q CB 0.599 29.388 28.738 0.085 0.000 1.209 58 Q HN 0.484 nan 8.270 nan 0.000 0.445 59 Y N 2.052 122.423 120.300 0.119 0.000 2.361 59 Y HA 0.348 4.897 4.550 -0.001 0.000 0.332 59 Y C -0.138 175.808 175.900 0.077 0.000 1.101 59 Y CA -0.670 57.501 58.100 0.117 0.000 1.137 59 Y CB 1.454 39.965 38.460 0.086 0.000 1.207 59 Y HN 0.568 nan 8.280 nan 0.000 0.463 60 D N 2.075 122.603 120.400 0.213 0.000 2.252 60 D HA 0.203 4.842 4.640 -0.002 0.000 0.245 60 D C -0.514 175.855 176.300 0.115 0.000 1.009 60 D CA -0.347 53.733 54.000 0.133 0.000 0.870 60 D CB 1.543 42.398 40.800 0.090 0.000 1.251 60 D HN 0.459 nan 8.370 nan 0.000 0.460 61 Q N 0.464 120.313 119.800 0.082 0.000 2.463 61 Q HA -0.152 4.187 4.340 -0.002 0.000 0.299 61 Q C -0.648 175.388 176.000 0.059 0.000 1.353 61 Q CA 0.605 56.444 55.803 0.061 0.000 0.828 61 Q CB -1.050 27.720 28.738 0.053 0.000 1.157 61 Q HN 0.443 nan 8.270 nan 0.000 0.436 62 I N 1.785 122.390 120.570 0.058 0.000 2.331 62 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 62 I C -1.759 174.371 176.117 0.020 0.000 0.998 62 I CA -2.321 59.000 61.300 0.034 0.000 1.267 62 I CB 0.873 38.883 38.000 0.018 0.000 1.386 62 I HN -0.100 nan 8.210 nan 0.000 0.476 63 P HA 0.231 nan 4.420 nan 0.000 0.276 63 P C -0.719 176.583 177.300 0.003 0.000 1.235 63 P CA -0.120 62.986 63.100 0.010 0.000 0.772 63 P CB 1.049 32.754 31.700 0.008 0.000 0.871 64 V N 3.753 123.673 119.914 0.009 0.000 2.569 64 V HA 0.234 4.353 4.120 -0.002 0.000 0.301 64 V C -0.252 175.853 176.094 0.018 0.000 1.044 64 V CA -0.659 61.645 62.300 0.007 0.000 0.874 64 V CB 1.863 33.689 31.823 0.006 0.000 1.002 64 V HN 0.353 nan 8.190 nan 0.000 0.424 65 E N 4.748 124.958 120.200 0.018 0.000 2.115 65 E HA 0.625 4.974 4.350 -0.002 0.000 0.282 65 E C -0.832 175.790 176.600 0.037 0.000 0.987 65 E CA -0.032 56.386 56.400 0.030 0.000 0.797 65 E CB 1.539 31.251 29.700 0.020 0.000 1.086 65 E HN 0.574 nan 8.360 nan 0.000 0.397 66 I N 2.575 123.182 120.570 0.062 0.000 2.382 66 I HA 0.167 4.336 4.170 -0.002 0.000 0.285 66 I C -0.241 175.932 176.117 0.093 0.000 1.007 66 I CA -0.833 60.498 61.300 0.051 0.000 1.142 66 I CB 1.168 39.183 38.000 0.026 0.000 1.289 66 I HN 0.617 nan 8.210 nan 0.000 0.453 67 C N 5.091 124.437 119.300 0.076 0.000 4.165 67 C HA -0.169 4.290 4.460 -0.002 0.000 0.299 67 C C 1.606 176.697 174.990 0.168 0.000 1.445 67 C CA 0.660 59.742 59.018 0.107 0.000 2.029 67 C CB -2.608 25.191 27.740 0.100 0.000 1.288 67 C HN 1.318 nan 8.230 nan 0.000 0.752 68 G N -1.201 107.662 108.800 0.105 0.000 2.159 68 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.256 68 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.256 68 G C -0.143 174.749 174.900 -0.014 0.000 0.977 68 G CA 0.529 45.651 45.100 0.037 0.000 0.652 68 G HN 0.887 nan 8.290 nan 0.000 0.531 69 H N 0.662 119.733 119.070 0.002 0.000 2.467 69 H HA 0.372 4.926 4.556 -0.002 0.000 0.326 69 H C 0.173 175.502 175.328 0.002 0.000 1.094 69 H CA -0.525 55.524 56.048 0.002 0.000 1.253 69 H CB 1.151 30.915 29.762 0.003 0.000 1.439 69 H HN 0.175 nan 8.280 nan 0.000 0.479 70 K N 1.675 122.124 120.400 0.081 0.000 2.218 70 K HA 0.569 4.888 4.320 -0.002 0.000 0.276 70 K C -0.469 176.166 176.600 0.059 0.000 1.022 70 K CA -0.422 55.896 56.287 0.052 0.000 0.946 70 K CB 1.324 33.838 32.500 0.023 0.000 1.000 70 K HN 0.603 nan 8.250 nan 0.000 0.468 71 A N 2.778 125.623 122.820 0.043 0.000 2.569 71 A HA 0.807 5.125 4.320 -0.002 0.000 0.290 71 A C -1.540 176.061 177.584 0.027 0.000 1.136 71 A CA -0.789 51.269 52.037 0.036 0.000 0.710 71 A CB 1.377 20.397 19.000 0.033 0.000 1.303 71 A HN 0.760 nan 8.150 nan 0.000 0.413 72 I N 0.047 120.633 120.570 0.027 0.000 2.667 72 I HA 0.633 4.802 4.170 -0.002 0.000 0.288 72 I C -0.207 175.928 176.117 0.030 0.000 1.267 72 I CA 0.535 61.851 61.300 0.027 0.000 1.055 72 I CB 1.623 39.638 38.000 0.025 0.000 1.294 72 I HN 1.427 nan 8.210 nan 0.000 0.429 73 G N 3.847 112.668 108.800 0.035 0.000 2.364 73 G HA2 0.234 4.193 3.960 -0.002 0.000 0.286 73 G HA3 0.234 4.193 3.960 -0.002 0.000 0.286 73 G C -1.231 173.702 174.900 0.055 0.000 1.241 73 G CA -0.484 44.641 45.100 0.041 0.000 0.887 73 G HN 0.429 nan 8.290 nan 0.000 0.484 74 T N 0.375 114.964 114.554 0.058 0.000 2.901 74 T HA 0.501 4.849 4.350 -0.002 0.000 0.301 74 T C -0.262 174.484 174.700 0.076 0.000 1.012 74 T CA 0.168 62.315 62.100 0.078 0.000 1.135 74 T CB 1.195 70.104 68.868 0.068 0.000 0.936 74 T HN 0.631 nan 8.240 nan 0.000 0.539 75 V N 5.181 125.161 119.914 0.110 0.000 2.525 75 V HA 0.403 4.522 4.120 -0.002 0.000 0.299 75 V C -0.205 175.979 176.094 0.149 0.000 1.034 75 V CA -0.876 61.480 62.300 0.093 0.000 0.863 75 V CB 1.634 33.485 31.823 0.046 0.000 0.999 75 V HN 0.713 nan 8.190 nan 0.000 0.423 76 L N 5.045 126.329 121.223 0.101 0.000 2.334 76 L HA 0.714 5.052 4.340 -0.002 0.000 0.277 76 L C -0.596 176.322 176.870 0.080 0.000 1.075 76 L CA -0.729 54.173 54.840 0.104 0.000 0.804 76 L CB 1.707 43.804 42.059 0.063 0.000 1.174 76 L HN 0.332 nan 8.230 nan 0.000 0.438 77 V N 1.711 121.676 119.914 0.085 0.000 2.531 77 V HA 0.937 5.056 4.120 -0.002 0.000 0.301 77 V C 0.269 176.352 176.094 -0.019 0.000 1.034 77 V CA -0.240 62.077 62.300 0.028 0.000 0.865 77 V CB 1.440 33.289 31.823 0.043 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.912 113.697 108.800 -0.026 0.000 2.341 78 G HA2 0.449 4.408 3.960 -0.002 0.000 0.299 78 G HA3 0.449 4.408 3.960 -0.002 0.000 0.299 78 G C -3.164 171.721 174.900 -0.024 0.000 1.274 78 G CA -0.449 44.631 45.100 -0.034 0.000 0.853 78 G HN 0.391 nan 8.290 nan 0.000 0.493 79 P HA 0.210 nan 4.420 nan 0.000 0.212 79 P C 0.214 177.508 177.300 -0.010 0.000 1.816 79 P CA 0.188 63.279 63.100 -0.014 0.000 0.944 79 P CB 0.052 31.747 31.700 -0.009 0.000 1.896 80 T N 2.000 116.546 114.554 -0.013 0.000 2.913 80 T HA 0.230 4.579 4.350 -0.002 0.000 0.297 80 T C -1.288 173.404 174.700 -0.014 0.000 1.029 80 T CA -1.844 60.248 62.100 -0.013 0.000 1.104 80 T CB 0.617 69.476 68.868 -0.014 0.000 0.964 80 T HN 0.055 nan 8.240 nan 0.000 0.532 81 P HA 0.150 nan 4.420 nan 0.000 0.236 81 P C -0.289 177.004 177.300 -0.012 0.000 1.177 81 P CA 0.290 63.383 63.100 -0.012 0.000 0.773 81 P CB 0.222 31.915 31.700 -0.011 0.000 0.878 82 V N 0.195 120.101 119.914 -0.013 0.000 2.971 82 V HA 0.259 4.378 4.120 -0.002 0.000 0.309 82 V C -0.269 175.817 176.094 -0.013 0.000 1.130 82 V CA -1.034 61.258 62.300 -0.012 0.000 0.964 82 V CB 2.189 34.005 31.823 -0.012 0.000 1.029 82 V HN -0.112 nan 8.190 nan 0.000 0.427 83 N N 3.094 121.786 118.700 -0.013 0.000 2.497 83 N HA 0.489 5.228 4.740 -0.002 0.000 0.271 83 N C -0.859 174.645 175.510 -0.012 0.000 1.142 83 N CA 0.130 53.172 53.050 -0.013 0.000 0.965 83 N CB 1.439 39.918 38.487 -0.014 0.000 1.077 83 N HN 0.546 nan 8.380 nan 0.000 0.462 84 I N 3.276 123.839 120.570 -0.011 0.000 2.418 84 I HA 0.276 4.445 4.170 -0.002 0.000 0.287 84 I C -0.267 175.846 176.117 -0.008 0.000 1.008 84 I CA -0.711 60.583 61.300 -0.011 0.000 1.104 84 I CB 1.679 39.672 38.000 -0.013 0.000 1.264 84 I HN 0.170 nan 8.210 nan 0.000 0.438 85 I N 5.610 126.175 120.570 -0.008 0.000 2.312 85 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 85 I C 0.892 177.005 176.117 -0.007 0.000 1.031 85 I CA 0.130 61.426 61.300 -0.007 0.000 1.293 85 I CB 0.632 38.627 38.000 -0.009 0.000 1.403 85 I HN 0.598 nan 8.210 nan 0.000 0.484 86 G N 5.760 114.558 108.800 -0.003 0.000 2.531 86 G HA2 0.387 4.346 3.960 -0.002 0.000 0.313 86 G HA3 0.387 4.346 3.960 -0.002 0.000 0.313 86 G C 0.869 175.768 174.900 -0.002 0.000 1.238 86 G CA -0.553 44.545 45.100 -0.003 0.000 0.994 86 G HN 0.577 nan 8.290 nan 0.000 0.493 87 R N 0.117 120.617 120.500 -0.001 0.000 2.159 87 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 87 R C 2.391 178.693 176.300 0.004 0.000 1.131 87 R CA 1.407 57.507 56.100 -0.000 0.000 0.982 87 R CB -0.160 30.141 30.300 0.001 0.000 0.868 87 R HN 0.712 nan 8.270 nan 0.000 0.453 88 N N 1.345 120.050 118.700 0.009 0.000 2.205 88 N HA -0.197 4.542 4.740 -0.002 0.000 0.186 88 N C 1.514 177.032 175.510 0.013 0.000 1.015 88 N CA 1.504 54.562 53.050 0.013 0.000 0.862 88 N CB -0.245 38.254 38.487 0.020 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.246 120.983 121.223 0.010 0.000 2.408 89 L HA 0.210 4.549 4.340 -0.002 0.000 0.215 89 L C 2.454 179.324 176.870 -0.001 0.000 1.081 89 L CA -0.011 54.834 54.840 0.008 0.000 0.840 89 L CB -0.181 41.884 42.059 0.010 0.000 1.002 89 L HN -0.016 nan 8.230 nan 0.000 0.468 90 L N 0.323 121.542 121.223 -0.008 0.000 2.042 90 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 90 L C 2.872 179.731 176.870 -0.018 0.000 1.076 90 L CA 2.063 56.891 54.840 -0.020 0.000 0.749 90 L CB -1.096 40.951 42.059 -0.019 0.000 0.893 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 T N -3.177 111.373 114.554 -0.007 0.000 2.788 91 T HA -0.256 4.092 4.350 -0.002 0.000 0.268 91 T C 1.751 176.453 174.700 0.003 0.000 1.044 91 T CA 1.195 63.293 62.100 -0.002 0.000 1.139 91 T CB -0.350 68.520 68.868 0.003 0.000 0.867 91 T HN 0.401 nan 8.240 nan 0.000 0.454 92 Q N 0.890 120.696 119.800 0.009 0.000 2.230 92 Q HA 0.127 4.466 4.340 -0.002 0.000 0.202 92 Q C 2.262 178.282 176.000 0.034 0.000 0.963 92 Q CA 1.195 57.011 55.803 0.021 0.000 0.866 92 Q CB -0.378 28.375 28.738 0.025 0.000 0.931 92 Q HN 0.863 nan 8.270 nan 0.000 0.452 93 I N -4.514 116.062 120.570 0.010 0.000 3.875 93 I HA 0.404 4.573 4.170 -0.002 0.000 0.329 93 I C 0.786 176.863 176.117 -0.067 0.000 1.295 93 I CA 0.432 61.728 61.300 -0.007 0.000 1.129 93 I CB 0.241 38.181 38.000 -0.099 0.000 1.008 93 I HN 0.121 nan 8.210 nan 0.000 0.413 94 G N 1.244 110.027 108.800 -0.028 0.000 2.132 94 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.234 94 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.234 94 G C 0.203 175.074 174.900 -0.047 0.000 0.989 94 G CA 0.007 45.093 45.100 -0.024 0.000 0.676 94 G HN 0.561 nan 8.290 nan 0.000 0.522 95 C N 2.309 121.574 119.300 -0.058 0.000 2.514 95 C HA 0.802 5.261 4.460 -0.002 0.000 0.392 95 C C 1.177 176.150 174.990 -0.029 0.000 1.294 95 C CA 0.829 59.813 59.018 -0.056 0.000 1.957 95 C CB -0.331 27.372 27.740 -0.061 0.000 2.541 95 C HN 0.988 nan 8.230 nan 0.000 0.569 96 T N 4.512 119.053 114.554 -0.022 0.000 2.916 96 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 96 T C -0.765 173.936 174.700 0.003 0.000 1.064 96 T CA -0.815 61.280 62.100 -0.009 0.000 1.011 96 T CB 1.013 69.874 68.868 -0.010 0.000 1.152 96 T HN 0.597 nan 8.240 nan 0.000 0.510 97 L N 1.591 122.828 121.223 0.023 0.000 2.325 97 L HA 0.607 4.945 4.340 -0.002 0.000 0.279 97 L C -0.481 176.435 176.870 0.077 0.000 1.054 97 L CA -0.814 54.063 54.840 0.061 0.000 0.804 97 L CB 1.152 43.271 42.059 0.100 0.000 1.200 97 L HN 0.752 nan 8.230 nan 0.000 0.436 98 N N 2.613 121.382 118.700 0.115 0.000 2.336 98 N HA 0.702 5.441 4.740 -0.002 0.000 0.290 98 N C -1.276 174.364 175.510 0.216 0.000 1.058 98 N CA -0.508 52.588 53.050 0.076 0.000 0.865 98 N CB 2.006 40.505 38.487 0.021 0.000 1.581 98 N HN 0.419 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.926 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574