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 3el5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.006 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.626 120.436 119.800 0.016 0.000 2.322 2 Q HA 0.691 5.029 4.340 -0.002 0.000 0.265 2 Q C -1.119 174.892 176.000 0.018 0.000 0.985 2 Q CA -0.684 55.128 55.803 0.014 0.000 0.849 2 Q CB 1.102 29.855 28.738 0.025 0.000 1.274 2 Q HN 0.384 nan 8.270 nan 0.000 0.449 3 I N 3.719 124.293 120.570 0.006 0.000 2.418 3 I HA 0.280 4.449 4.170 -0.002 0.000 0.287 3 I C 0.391 176.504 176.117 -0.008 0.000 1.008 3 I CA -0.757 60.548 61.300 0.008 0.000 1.104 3 I CB 1.924 39.921 38.000 -0.005 0.000 1.264 3 I HN 0.698 nan 8.210 nan 0.000 0.438 4 T N 3.474 118.036 114.554 0.014 0.000 2.788 4 T HA 0.484 4.832 4.350 -0.002 0.000 0.280 4 T C 0.396 175.014 174.700 -0.136 0.000 0.984 4 T CA -0.574 61.492 62.100 -0.056 0.000 0.972 4 T CB 1.218 70.135 68.868 0.083 0.000 1.039 4 T HN 0.478 nan 8.240 nan 0.000 0.530 5 L N -0.165 120.841 121.223 -0.361 0.000 3.017 5 L HA 0.338 4.677 4.340 -0.002 0.000 0.255 5 L C 0.973 177.655 176.870 -0.314 0.000 1.247 5 L CA -0.592 54.068 54.840 -0.300 0.000 1.038 5 L CB -0.295 41.586 42.059 -0.297 0.000 1.380 5 L HN 0.762 nan 8.230 nan 0.000 0.548 6 W N 1.604 122.896 121.300 -0.013 0.000 2.402 6 W HA -0.072 4.586 4.660 -0.004 0.000 0.286 6 W C 1.319 177.830 176.519 -0.013 0.000 1.221 6 W CA 0.333 57.671 57.345 -0.012 0.000 1.257 6 W CB 0.175 29.630 29.460 -0.009 0.000 1.120 6 W HN 0.129 nan 8.180 nan 0.000 0.551 7 K N -0.347 120.154 120.400 0.167 0.000 2.409 7 K HA 0.535 4.853 4.320 -0.002 0.000 0.252 7 K C -0.311 176.310 176.600 0.036 0.000 1.036 7 K CA -1.062 55.281 56.287 0.094 0.000 0.871 7 K CB 0.935 33.491 32.500 0.093 0.000 1.374 7 K HN -0.289 nan 8.250 nan 0.000 0.459 8 R N 1.458 121.970 120.500 0.020 0.000 2.538 8 R HA 0.049 4.387 4.340 -0.002 0.000 0.282 8 R C -1.869 174.431 176.300 0.001 0.000 1.009 8 R CA -1.093 55.007 56.100 0.000 0.000 1.063 8 R CB -0.052 30.247 30.300 -0.001 0.000 0.945 8 R HN 0.478 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.237 9 P C -0.680 176.615 177.300 -0.007 0.000 1.788 9 P CA 0.258 63.352 63.100 -0.011 0.000 1.061 9 P CB 0.068 31.753 31.700 -0.026 0.000 1.967 10 L N 2.879 124.102 121.223 0.000 0.000 2.292 10 L HA 0.455 4.794 4.340 -0.002 0.000 0.284 10 L C 0.918 177.791 176.870 0.004 0.000 1.065 10 L CA -0.730 54.110 54.840 0.000 0.000 0.806 10 L CB 1.497 43.558 42.059 0.003 0.000 1.175 10 L HN 0.106 nan 8.230 nan 0.000 0.431 11 V N -0.604 119.312 119.914 0.003 0.000 3.141 11 V HA 0.605 4.723 4.120 -0.002 0.000 0.312 11 V C -0.107 175.991 176.094 0.007 0.000 1.157 11 V CA -0.683 61.622 62.300 0.007 0.000 1.041 11 V CB 1.948 33.776 31.823 0.008 0.000 1.071 11 V HN 0.621 nan 8.190 nan 0.000 0.441 12 T N 3.928 118.489 114.554 0.012 0.000 2.817 12 T HA 0.676 5.025 4.350 -0.002 0.000 0.293 12 T C -0.015 174.693 174.700 0.012 0.000 0.964 12 T CA 0.128 62.234 62.100 0.009 0.000 1.085 12 T CB 0.430 69.305 68.868 0.011 0.000 0.921 12 T HN 0.944 nan 8.240 nan 0.000 0.502 13 I N 0.239 120.813 120.570 0.006 0.000 2.740 13 I HA 0.775 4.943 4.170 -0.002 0.000 0.303 13 I C -0.460 175.658 176.117 0.001 0.000 1.044 13 I CA -1.456 59.848 61.300 0.007 0.000 1.064 13 I CB 2.221 40.222 38.000 0.002 0.000 1.249 13 I HN 0.397 nan 8.210 nan 0.000 0.433 14 R N 5.257 125.758 120.500 0.002 0.000 2.393 14 R HA 0.736 5.075 4.340 -0.002 0.000 0.315 14 R C -1.774 174.521 176.300 -0.009 0.000 0.952 14 R CA -0.631 55.466 56.100 -0.004 0.000 0.842 14 R CB 1.710 32.009 30.300 -0.001 0.000 1.163 14 R HN 0.916 nan 8.270 nan 0.000 0.450 15 I N 3.602 124.161 120.570 -0.019 0.000 2.534 15 I HA 0.394 4.562 4.170 -0.002 0.000 0.288 15 I C 0.399 176.494 176.117 -0.035 0.000 1.077 15 I CA 0.096 61.379 61.300 -0.028 0.000 1.051 15 I CB 1.899 39.875 38.000 -0.040 0.000 1.234 15 I HN 0.910 nan 8.210 nan 0.000 0.425 16 G N 4.496 113.276 108.800 -0.034 0.000 2.179 16 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.257 16 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.257 16 G C 1.067 175.953 174.900 -0.023 0.000 1.010 16 G CA 0.424 45.503 45.100 -0.034 0.000 0.736 16 G HN 2.029 nan 8.290 nan 0.000 0.513 17 G N -2.178 106.612 108.800 -0.017 0.000 2.212 17 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.266 17 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.266 17 G C 0.382 175.274 174.900 -0.013 0.000 0.978 17 G CA 1.249 46.341 45.100 -0.013 0.000 0.632 17 G HN 1.121 nan 8.290 nan 0.000 0.537 18 Q N -0.232 119.557 119.800 -0.018 0.000 2.214 18 Q HA 0.686 5.024 4.340 -0.002 0.000 0.251 18 Q C 0.456 176.446 176.000 -0.016 0.000 0.936 18 Q CA -0.398 55.395 55.803 -0.018 0.000 0.894 18 Q CB 1.670 30.394 28.738 -0.024 0.000 1.252 18 Q HN 0.443 nan 8.270 nan 0.000 0.448 19 L N 1.528 122.743 121.223 -0.013 0.000 2.309 19 L HA 0.536 4.875 4.340 -0.002 0.000 0.282 19 L C 0.089 176.952 176.870 -0.012 0.000 1.036 19 L CA -0.427 54.407 54.840 -0.010 0.000 0.806 19 L CB 1.053 43.108 42.059 -0.006 0.000 1.220 19 L HN 0.364 nan 8.230 nan 0.000 0.429 20 K N 1.626 122.020 120.400 -0.010 0.000 2.509 20 K HA 0.475 4.794 4.320 -0.002 0.000 0.266 20 K C -1.318 175.278 176.600 -0.007 0.000 0.987 20 K CA -1.030 55.250 56.287 -0.012 0.000 0.868 20 K CB 2.401 34.890 32.500 -0.017 0.000 1.421 20 K HN 0.319 nan 8.250 nan 0.000 0.444 21 E N 0.982 121.177 120.200 -0.007 0.000 2.156 21 E HA 0.545 4.894 4.350 -0.002 0.000 0.279 21 E C -1.157 175.439 176.600 -0.007 0.000 0.965 21 E CA -0.479 55.918 56.400 -0.005 0.000 0.789 21 E CB 1.880 31.578 29.700 -0.003 0.000 1.098 21 E HN 0.656 nan 8.360 nan 0.000 0.397 22 A N 2.826 125.643 122.820 -0.006 0.000 2.498 22 A HA 0.563 4.881 4.320 -0.002 0.000 0.298 22 A C -1.275 176.304 177.584 -0.009 0.000 1.075 22 A CA -0.748 51.284 52.037 -0.008 0.000 0.714 22 A CB 1.188 20.183 19.000 -0.008 0.000 1.299 22 A HN 0.447 nan 8.150 nan 0.000 0.407 23 L N 1.882 123.098 121.223 -0.012 0.000 2.265 23 L HA 0.459 4.798 4.340 -0.002 0.000 0.288 23 L C -0.569 176.291 176.870 -0.017 0.000 1.058 23 L CA -0.147 54.684 54.840 -0.015 0.000 0.809 23 L CB 0.436 42.484 42.059 -0.017 0.000 1.179 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.142 126.353 121.223 -0.020 0.000 2.456 24 L HA 0.215 4.554 4.340 -0.002 0.000 0.277 24 L C -0.343 176.511 176.870 -0.027 0.000 1.124 24 L CA 0.051 54.877 54.840 -0.024 0.000 0.880 24 L CB 0.152 42.195 42.059 -0.027 0.000 1.192 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 1.990 122.375 120.400 -0.025 0.000 2.446 25 D HA 0.104 4.743 4.640 -0.002 0.000 0.251 25 D C 1.207 177.491 176.300 -0.027 0.000 1.137 25 D CA -0.387 53.596 54.000 -0.028 0.000 0.890 25 D CB 1.396 42.180 40.800 -0.027 0.000 1.071 25 D HN 0.570 nan 8.370 nan 0.000 0.528 26 T N -0.320 114.216 114.554 -0.029 0.000 3.007 26 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 26 T C 1.688 176.373 174.700 -0.024 0.000 1.107 26 T CA 0.706 62.791 62.100 -0.024 0.000 1.118 26 T CB 0.074 68.927 68.868 -0.024 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.574 109.355 108.800 -0.031 0.000 2.985 27 G HA2 0.507 4.466 3.960 -0.002 0.000 0.209 27 G HA3 0.507 4.466 3.960 -0.002 0.000 0.209 27 G C 0.423 175.304 174.900 -0.031 0.000 1.165 27 G CA 0.038 45.119 45.100 -0.032 0.000 0.776 27 G HN 0.819 nan 8.290 nan 0.000 0.541 28 A N 0.365 123.168 122.820 -0.027 0.000 2.304 28 A HA 0.551 4.869 4.320 -0.002 0.000 0.323 28 A C 0.579 178.153 177.584 -0.015 0.000 1.195 28 A CA -0.523 51.498 52.037 -0.025 0.000 0.826 28 A CB 0.975 19.960 19.000 -0.024 0.000 1.184 28 A HN 0.050 nan 8.150 nan 0.000 0.496 29 D N 0.856 121.248 120.400 -0.012 0.000 2.234 29 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 29 D C -0.057 176.246 176.300 0.004 0.000 0.962 29 D CA 1.287 55.286 54.000 -0.002 0.000 0.855 29 D CB 0.293 41.094 40.800 0.003 0.000 0.951 29 D HN 0.637 nan 8.370 nan 0.000 0.500 30 D N -0.103 120.299 120.400 0.003 0.000 2.414 30 D HA 0.262 4.900 4.640 -0.002 0.000 0.241 30 D C -0.319 175.986 176.300 0.008 0.000 1.008 30 D CA -0.331 53.676 54.000 0.012 0.000 1.001 30 D CB 1.670 42.482 40.800 0.020 0.000 1.277 30 D HN -0.276 nan 8.370 nan 0.000 0.538 31 T N 0.645 115.209 114.554 0.016 0.000 2.749 31 T HA 0.413 4.762 4.350 -0.002 0.000 0.287 31 T C -0.195 174.514 174.700 0.015 0.000 0.970 31 T CA -0.505 61.602 62.100 0.012 0.000 0.980 31 T CB 0.936 69.813 68.868 0.015 0.000 0.924 31 T HN 0.049 nan 8.240 nan 0.000 0.456 32 V N 5.696 125.613 119.914 0.005 0.000 2.444 32 V HA 0.483 4.602 4.120 -0.002 0.000 0.294 32 V C -0.244 175.847 176.094 -0.005 0.000 1.022 32 V CA -0.865 61.438 62.300 0.004 0.000 0.850 32 V CB 1.361 33.183 31.823 -0.002 0.000 0.992 32 V HN 0.735 nan 8.190 nan 0.000 0.426 33 L N 3.238 124.457 121.223 -0.007 0.000 2.331 33 L HA 0.577 4.916 4.340 -0.002 0.000 0.275 33 L C 0.543 177.397 176.870 -0.027 0.000 1.022 33 L CA -0.755 54.073 54.840 -0.021 0.000 0.812 33 L CB 1.740 43.780 42.059 -0.032 0.000 1.257 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 E N 0.745 120.928 120.200 -0.029 0.000 2.422 34 E HA -0.035 4.314 4.350 -0.002 0.000 0.260 34 E C -0.351 176.224 176.600 -0.041 0.000 1.108 34 E CA -0.292 56.090 56.400 -0.031 0.000 0.943 34 E CB 0.472 30.155 29.700 -0.027 0.000 0.961 34 E HN 0.343 nan 8.360 nan 0.000 0.443 35 E N 2.543 122.718 120.200 -0.042 0.000 2.765 35 E HA -0.091 4.257 4.350 -0.002 0.000 0.256 35 E C -0.838 175.726 176.600 -0.060 0.000 0.935 35 E CA 0.892 57.260 56.400 -0.054 0.000 0.954 35 E CB -0.002 29.670 29.700 -0.047 0.000 0.908 35 E HN 0.421 nan 8.360 nan 0.000 0.500 36 M N 2.336 121.887 119.600 -0.080 0.000 2.413 36 M HA 0.359 4.837 4.480 -0.002 0.000 0.287 36 M C -0.859 175.373 176.300 -0.112 0.000 1.186 36 M CA -0.569 54.678 55.300 -0.090 0.000 0.927 36 M CB 1.701 34.240 32.600 -0.101 0.000 1.715 36 M HN 0.270 nan 8.290 nan 0.000 0.478 37 N N 2.949 121.597 118.700 -0.086 0.000 3.193 37 N HA 0.281 5.019 4.740 -0.002 0.000 0.312 37 N C -1.023 174.430 175.510 -0.095 0.000 1.261 37 N CA -0.271 52.736 53.050 -0.071 0.000 1.208 37 N CB 0.213 38.679 38.487 -0.034 0.000 1.471 37 N HN 0.602 nan 8.380 nan 0.000 0.548 38 L N 2.380 123.480 121.223 -0.205 0.000 2.426 38 L HA 0.255 4.593 4.340 -0.002 0.000 0.271 38 L C -1.480 175.336 176.870 -0.090 0.000 1.169 38 L CA -1.365 53.303 54.840 -0.286 0.000 0.836 38 L CB 0.340 41.948 42.059 -0.752 0.000 1.112 38 L HN 0.293 nan 8.230 nan 0.000 0.465 39 P HA 0.430 nan 4.420 nan 0.000 0.278 39 P C -0.144 177.294 177.300 0.229 0.000 1.266 39 P CA 0.027 63.193 63.100 0.110 0.000 0.807 39 P CB 1.441 33.177 31.700 0.060 0.000 1.094 40 G N 0.242 109.188 108.800 0.243 0.000 2.661 40 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.685 40 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.685 40 G C -0.774 174.314 174.900 0.314 0.000 1.298 40 G CA -0.900 44.353 45.100 0.255 0.000 0.855 40 G HN 0.685 nan 8.290 nan 0.000 0.560 41 R N -0.283 120.317 120.500 0.168 0.000 2.615 41 R HA 0.582 4.920 4.340 -0.002 0.000 0.270 41 R C 0.390 176.688 176.300 -0.004 0.000 1.081 41 R CA 0.545 56.661 56.100 0.027 0.000 1.154 41 R CB 0.674 30.941 30.300 -0.056 0.000 1.063 41 R HN 0.778 nan 8.270 nan 0.000 0.519 42 W N -0.033 121.098 121.300 -0.282 0.000 3.074 42 W HA 0.497 5.157 4.660 -0.001 0.000 0.332 42 W C -1.561 174.805 176.519 -0.255 0.000 1.253 42 W CA -1.039 56.020 57.345 -0.478 0.000 1.180 42 W CB 0.730 29.625 29.460 -0.942 0.000 1.445 42 W HN 0.322 nan 8.180 nan 0.000 0.573 43 K N 2.321 122.752 120.400 0.051 0.000 2.324 43 K HA 0.439 4.758 4.320 -0.002 0.000 0.253 43 K C -2.441 174.300 176.600 0.234 0.000 0.932 43 K CA -1.745 54.534 56.287 -0.014 0.000 0.799 43 K CB 2.747 35.234 32.500 -0.022 0.000 1.154 43 K HN 0.011 nan 8.250 nan 0.000 0.425 44 P HA 0.096 nan 4.420 nan 0.000 0.271 44 P C -1.177 176.213 177.300 0.151 0.000 1.216 44 P CA -0.126 63.145 63.100 0.285 0.000 0.776 44 P CB 0.989 32.804 31.700 0.192 0.000 0.881 45 K N 2.431 122.917 120.400 0.143 0.000 2.551 45 K HA 0.539 4.858 4.320 -0.002 0.000 0.269 45 K C -1.284 175.383 176.600 0.111 0.000 0.949 45 K CA -0.763 55.587 56.287 0.105 0.000 0.849 45 K CB 1.807 34.366 32.500 0.099 0.000 1.411 45 K HN 0.404 nan 8.250 nan 0.000 0.432 46 M N 5.306 124.982 119.600 0.126 0.000 2.190 46 M HA 0.425 4.903 4.480 -0.002 0.000 0.312 46 M C -0.527 175.972 176.300 0.330 0.000 0.990 46 M CA -0.916 54.503 55.300 0.199 0.000 0.927 46 M CB 1.419 34.098 32.600 0.131 0.000 1.571 46 M HN 0.492 nan 8.290 nan 0.000 0.427 47 I N -0.277 120.457 120.570 0.274 0.000 2.474 47 I HA 0.912 5.081 4.170 -0.002 0.000 0.294 47 I C 0.045 176.076 176.117 -0.143 0.000 1.005 47 I CA -0.811 60.565 61.300 0.126 0.000 1.113 47 I CB 1.866 39.887 38.000 0.036 0.000 1.289 47 I HN 0.676 nan 8.210 nan 0.000 0.436 48 G N 3.331 111.766 108.800 -0.608 0.000 2.335 48 G HA2 0.649 4.608 3.960 -0.002 0.000 0.316 48 G HA3 0.649 4.608 3.960 -0.002 0.000 0.316 48 G C -0.276 174.314 174.900 -0.517 0.000 1.129 48 G CA -0.524 43.877 45.100 -1.166 0.000 0.899 48 G HN 1.026 nan 8.290 nan 0.000 0.448 49 G N 0.524 109.101 108.800 -0.372 0.000 3.075 49 G HA2 0.543 4.501 3.960 -0.002 0.000 0.253 49 G HA3 0.543 4.501 3.960 -0.002 0.000 0.253 49 G C -0.449 174.348 174.900 -0.171 0.000 1.353 49 G CA -1.016 43.961 45.100 -0.204 0.000 1.051 49 G HN 0.755 nan 8.290 nan 0.000 0.553 50 I N 0.334 120.840 120.570 -0.106 0.000 2.496 50 I HA 0.395 4.564 4.170 -0.002 0.000 0.285 50 I C 1.342 177.421 176.117 -0.062 0.000 1.080 50 I CA 1.680 62.935 61.300 -0.076 0.000 1.404 50 I CB 0.874 38.842 38.000 -0.054 0.000 1.403 50 I HN 1.022 nan 8.210 nan 0.000 0.539 51 G N 4.115 112.888 108.800 -0.046 0.000 2.349 51 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.213 51 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.213 51 G C 0.389 175.284 174.900 -0.008 0.000 1.044 51 G CA -0.223 44.864 45.100 -0.022 0.000 0.633 51 G HN 1.593 nan 8.290 nan 0.000 0.506 52 G N -1.249 107.525 108.800 -0.043 0.000 2.352 52 G HA2 0.525 4.484 3.960 -0.002 0.000 0.283 52 G HA3 0.525 4.484 3.960 -0.002 0.000 0.283 52 G C -1.124 173.738 174.900 -0.064 0.000 1.308 52 G CA -0.197 44.914 45.100 0.019 0.000 0.892 52 G HN 0.857 nan 8.290 nan 0.000 0.504 53 F N 0.579 120.531 119.950 0.003 0.000 2.399 53 F HA 0.795 5.321 4.527 -0.002 0.000 0.328 53 F C 1.050 176.853 175.800 0.005 0.000 1.084 53 F CA -0.462 57.541 58.000 0.005 0.000 1.053 53 F CB 1.692 40.696 39.000 0.008 0.000 1.209 53 F HN 0.567 nan 8.300 nan 0.000 0.502 54 I N -1.467 119.211 120.570 0.180 0.000 2.828 54 I HA 0.810 4.978 4.170 -0.002 0.000 0.302 54 I C -0.655 175.530 176.117 0.114 0.000 1.101 54 I CA -1.275 60.089 61.300 0.108 0.000 1.031 54 I CB 1.513 39.540 38.000 0.046 0.000 1.231 54 I HN 0.498 nan 8.210 nan 0.000 0.427 55 K N 4.153 124.601 120.400 0.079 0.000 2.234 55 K HA 0.759 5.077 4.320 -0.002 0.000 0.282 55 K C -0.486 176.135 176.600 0.036 0.000 1.039 55 K CA -0.038 56.291 56.287 0.070 0.000 0.928 55 K CB 0.992 33.529 32.500 0.061 0.000 1.039 55 K HN 1.058 nan 8.250 nan 0.000 0.470 56 V N -1.513 118.426 119.914 0.041 0.000 3.141 56 V HA 0.734 4.852 4.120 -0.002 0.000 0.312 56 V C -0.575 175.507 176.094 -0.019 0.000 1.157 56 V CA -1.454 60.845 62.300 -0.000 0.000 1.041 56 V CB 2.078 33.917 31.823 0.027 0.000 1.071 56 V HN 0.829 nan 8.190 nan 0.000 0.441 57 R N 1.586 122.017 120.500 -0.115 0.000 2.338 57 R HA 0.466 4.804 4.340 -0.002 0.000 0.317 57 R C -0.696 175.598 176.300 -0.010 0.000 0.968 57 R CA -0.451 55.525 56.100 -0.208 0.000 0.849 57 R CB 1.834 31.649 30.300 -0.810 0.000 1.128 57 R HN 0.888 nan 8.270 nan 0.000 0.448 58 Q N 3.596 123.434 119.800 0.064 0.000 2.349 58 Q HA 0.181 4.520 4.340 -0.002 0.000 0.254 58 Q C -1.402 174.582 176.000 -0.027 0.000 0.980 58 Q CA -0.355 55.489 55.803 0.068 0.000 0.924 58 Q CB 0.636 29.424 28.738 0.083 0.000 1.209 58 Q HN 0.502 nan 8.270 nan 0.000 0.445 59 Y N 2.440 122.808 120.300 0.113 0.000 2.341 59 Y HA 0.296 4.844 4.550 -0.003 0.000 0.337 59 Y C -0.096 175.848 175.900 0.073 0.000 1.014 59 Y CA -0.719 57.446 58.100 0.109 0.000 1.111 59 Y CB 1.419 39.924 38.460 0.076 0.000 1.194 59 Y HN 0.568 nan 8.280 nan 0.000 0.462 60 D N 2.494 123.009 120.400 0.191 0.000 2.268 60 D HA 0.147 4.785 4.640 -0.002 0.000 0.249 60 D C -0.294 176.073 176.300 0.111 0.000 1.008 60 D CA -0.289 53.785 54.000 0.123 0.000 0.939 60 D CB 1.125 41.972 40.800 0.078 0.000 1.170 60 D HN 0.446 nan 8.370 nan 0.000 0.468 61 Q N 0.362 120.209 119.800 0.079 0.000 2.443 61 Q HA -0.168 4.170 4.340 -0.002 0.000 0.337 61 Q C -0.673 175.364 176.000 0.061 0.000 1.401 61 Q CA 0.669 56.509 55.803 0.061 0.000 0.943 61 Q CB -1.017 27.752 28.738 0.051 0.000 1.177 61 Q HN 0.398 nan 8.270 nan 0.000 0.394 62 I N 1.225 121.832 120.570 0.061 0.000 2.336 62 I HA 0.289 4.458 4.170 -0.002 0.000 0.292 62 I C -1.886 174.246 176.117 0.026 0.000 0.991 62 I CA -2.400 58.925 61.300 0.042 0.000 1.227 62 I CB 1.145 39.166 38.000 0.035 0.000 1.366 62 I HN -0.103 nan 8.210 nan 0.000 0.466 63 P HA 0.359 nan 4.420 nan 0.000 0.271 63 P C -0.609 176.696 177.300 0.008 0.000 1.216 63 P CA 0.079 63.188 63.100 0.014 0.000 0.771 63 P CB 0.708 32.414 31.700 0.010 0.000 0.864 64 I N 1.924 122.502 120.570 0.013 0.000 2.586 64 I HA 0.219 4.388 4.170 -0.002 0.000 0.288 64 I C -0.040 176.089 176.117 0.020 0.000 1.147 64 I CA -0.580 60.727 61.300 0.011 0.000 1.047 64 I CB 2.311 40.317 38.000 0.010 0.000 1.244 64 I HN 0.241 nan 8.210 nan 0.000 0.429 65 E N 7.053 127.264 120.200 0.019 0.000 2.146 65 E HA 0.505 4.854 4.350 -0.002 0.000 0.282 65 E C -1.106 175.518 176.600 0.039 0.000 0.989 65 E CA -0.574 55.844 56.400 0.031 0.000 0.799 65 E CB 1.259 30.971 29.700 0.020 0.000 1.088 65 E HN 0.455 nan 8.360 nan 0.000 0.397 66 I N 4.651 125.258 120.570 0.062 0.000 2.328 66 I HA 0.124 4.293 4.170 -0.002 0.000 0.287 66 I C 0.203 176.375 176.117 0.092 0.000 1.012 66 I CA -0.677 60.656 61.300 0.055 0.000 1.195 66 I CB 1.263 39.282 38.000 0.033 0.000 1.350 66 I HN 0.751 nan 8.210 nan 0.000 0.464 67 C N 5.865 125.207 119.300 0.071 0.000 4.114 67 C HA -0.201 4.257 4.460 -0.002 0.000 0.300 67 C C 1.592 176.679 174.990 0.162 0.000 1.423 67 C CA 0.737 59.810 59.018 0.091 0.000 2.034 67 C CB -2.267 25.516 27.740 0.071 0.000 1.299 67 C HN 1.323 nan 8.230 nan 0.000 0.727 68 G N -0.384 108.479 108.800 0.105 0.000 2.217 68 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.246 68 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.246 68 G C -0.286 174.598 174.900 -0.028 0.000 0.990 68 G CA 0.666 45.791 45.100 0.042 0.000 0.627 68 G HN 1.062 nan 8.290 nan 0.000 0.522 69 H N 1.135 120.206 119.070 0.002 0.000 2.488 69 H HA 0.594 5.149 4.556 -0.002 0.000 0.322 69 H C 0.415 175.745 175.328 0.002 0.000 1.078 69 H CA -0.253 55.796 56.048 0.003 0.000 1.260 69 H CB 1.007 30.771 29.762 0.003 0.000 1.425 69 H HN 0.228 nan 8.280 nan 0.000 0.471 70 K N 2.014 122.456 120.400 0.071 0.000 2.218 70 K HA 0.675 4.993 4.320 -0.002 0.000 0.276 70 K C -0.438 176.195 176.600 0.055 0.000 1.022 70 K CA -0.462 55.854 56.287 0.047 0.000 0.946 70 K CB 1.190 33.701 32.500 0.018 0.000 1.000 70 K HN 0.674 nan 8.250 nan 0.000 0.468 71 A N 2.865 125.710 122.820 0.042 0.000 2.593 71 A HA 0.798 5.117 4.320 -0.002 0.000 0.290 71 A C -1.603 175.998 177.584 0.028 0.000 1.126 71 A CA -0.786 51.272 52.037 0.036 0.000 0.695 71 A CB 1.412 20.434 19.000 0.036 0.000 1.290 71 A HN 0.752 nan 8.150 nan 0.000 0.414 72 I N -0.116 120.471 120.570 0.027 0.000 2.685 72 I HA 0.645 4.814 4.170 -0.002 0.000 0.289 72 I C -0.220 175.915 176.117 0.031 0.000 1.292 72 I CA 0.460 61.776 61.300 0.028 0.000 1.050 72 I CB 1.689 39.704 38.000 0.026 0.000 1.301 72 I HN 1.413 nan 8.210 nan 0.000 0.425 73 G N 3.802 112.624 108.800 0.036 0.000 2.435 73 G HA2 0.287 4.246 3.960 -0.002 0.000 0.296 73 G HA3 0.287 4.246 3.960 -0.002 0.000 0.296 73 G C -1.310 173.623 174.900 0.055 0.000 1.240 73 G CA -0.471 44.654 45.100 0.041 0.000 0.872 73 G HN 0.423 nan 8.290 nan 0.000 0.480 74 T N 0.502 115.090 114.554 0.057 0.000 2.851 74 T HA 0.514 4.863 4.350 -0.002 0.000 0.298 74 T C -0.244 174.503 174.700 0.078 0.000 0.977 74 T CA 0.074 62.220 62.100 0.076 0.000 1.126 74 T CB 1.235 70.143 68.868 0.067 0.000 0.916 74 T HN 0.558 nan 8.240 nan 0.000 0.529 75 V N 5.158 125.139 119.914 0.112 0.000 2.588 75 V HA 0.447 4.566 4.120 -0.002 0.000 0.304 75 V C -0.270 175.913 176.094 0.149 0.000 1.042 75 V CA -0.908 61.450 62.300 0.098 0.000 0.877 75 V CB 1.713 33.574 31.823 0.064 0.000 0.996 75 V HN 0.717 nan 8.190 nan 0.000 0.425 76 L N 4.935 126.219 121.223 0.101 0.000 2.309 76 L HA 0.705 5.043 4.340 -0.002 0.000 0.282 76 L C -0.654 176.260 176.870 0.075 0.000 1.036 76 L CA -0.812 54.091 54.840 0.104 0.000 0.806 76 L CB 1.842 43.940 42.059 0.066 0.000 1.220 76 L HN 0.329 nan 8.230 nan 0.000 0.429 77 V N 1.957 121.921 119.914 0.084 0.000 2.448 77 V HA 0.928 5.047 4.120 -0.002 0.000 0.295 77 V C 0.350 176.427 176.094 -0.028 0.000 1.025 77 V CA -0.238 62.073 62.300 0.018 0.000 0.859 77 V CB 1.385 33.218 31.823 0.018 0.000 0.988 77 V HN 0.999 nan 8.190 nan 0.000 0.431 78 G N 4.714 113.494 108.800 -0.033 0.000 2.489 78 G HA2 0.488 4.447 3.960 -0.002 0.000 0.305 78 G HA3 0.488 4.447 3.960 -0.002 0.000 0.305 78 G C -3.097 171.786 174.900 -0.029 0.000 1.311 78 G CA -0.612 44.465 45.100 -0.038 0.000 0.813 78 G HN 0.395 nan 8.290 nan 0.000 0.480 79 P HA 0.160 nan 4.420 nan 0.000 0.232 79 P C 0.150 177.442 177.300 -0.013 0.000 1.738 79 P CA 0.434 63.524 63.100 -0.017 0.000 0.948 79 P CB -0.200 31.494 31.700 -0.011 0.000 1.943 80 T N 1.584 116.128 114.554 -0.016 0.000 2.875 80 T HA 0.337 4.685 4.350 -0.002 0.000 0.284 80 T C -1.214 173.476 174.700 -0.017 0.000 0.995 80 T CA -2.165 59.925 62.100 -0.017 0.000 1.060 80 T CB 0.997 69.854 68.868 -0.018 0.000 0.967 80 T HN 0.042 nan 8.240 nan 0.000 0.476 81 P HA 0.145 nan 4.420 nan 0.000 0.229 81 P C 0.036 177.327 177.300 -0.015 0.000 1.160 81 P CA 0.329 63.420 63.100 -0.014 0.000 0.777 81 P CB 0.245 31.937 31.700 -0.013 0.000 0.814 82 T N 0.569 115.113 114.554 -0.016 0.000 2.933 82 T HA 0.244 4.593 4.350 -0.002 0.000 0.305 82 T C -0.416 174.274 174.700 -0.017 0.000 1.092 82 T CA -0.642 61.448 62.100 -0.016 0.000 1.008 82 T CB 1.303 70.162 68.868 -0.016 0.000 1.102 82 T HN -0.139 nan 8.240 nan 0.000 0.469 83 N N 2.264 120.955 118.700 -0.016 0.000 2.497 83 N HA 0.365 5.104 4.740 -0.002 0.000 0.268 83 N C -0.209 175.293 175.510 -0.015 0.000 1.171 83 N CA -0.100 52.940 53.050 -0.016 0.000 0.948 83 N CB 1.245 39.723 38.487 -0.016 0.000 1.069 83 N HN 0.554 nan 8.380 nan 0.000 0.460 84 V N 0.228 120.133 119.914 -0.014 0.000 2.588 84 V HA 0.530 4.649 4.120 -0.002 0.000 0.304 84 V C -0.382 175.706 176.094 -0.011 0.000 1.042 84 V CA -0.968 61.323 62.300 -0.015 0.000 0.877 84 V CB 1.930 33.742 31.823 -0.018 0.000 0.996 84 V HN 0.277 nan 8.190 nan 0.000 0.425 85 I N 4.875 125.438 120.570 -0.011 0.000 2.307 85 I HA 0.627 4.795 4.170 -0.002 0.000 0.289 85 I C 1.036 177.147 176.117 -0.010 0.000 1.021 85 I CA 0.271 61.567 61.300 -0.008 0.000 1.224 85 I CB 0.784 38.779 38.000 -0.008 0.000 1.376 85 I HN 0.955 nan 8.210 nan 0.000 0.470 86 G N 5.644 114.441 108.800 -0.005 0.000 2.535 86 G HA2 0.365 4.324 3.960 -0.002 0.000 0.303 86 G HA3 0.365 4.324 3.960 -0.002 0.000 0.303 86 G C 0.895 175.793 174.900 -0.004 0.000 1.237 86 G CA -0.530 44.566 45.100 -0.006 0.000 0.986 86 G HN 0.583 nan 8.290 nan 0.000 0.494 87 R N 0.153 120.650 120.500 -0.004 0.000 2.159 87 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 87 R C 2.362 178.663 176.300 0.003 0.000 1.131 87 R CA 1.450 57.548 56.100 -0.003 0.000 0.982 87 R CB -0.173 30.126 30.300 -0.002 0.000 0.868 87 R HN 0.714 nan 8.270 nan 0.000 0.453 88 N N 1.185 119.890 118.700 0.007 0.000 2.272 88 N HA -0.193 4.546 4.740 -0.002 0.000 0.185 88 N C 1.483 177.001 175.510 0.013 0.000 1.014 88 N CA 1.454 54.512 53.050 0.013 0.000 0.870 88 N CB -0.188 38.310 38.487 0.019 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.334 120.895 121.223 0.010 0.000 2.500 89 L HA 0.233 4.571 4.340 -0.002 0.000 0.219 89 L C 2.398 179.269 176.870 0.002 0.000 1.057 89 L CA -0.028 54.818 54.840 0.010 0.000 0.854 89 L CB -0.114 41.952 42.059 0.012 0.000 1.078 89 L HN -0.030 nan 8.230 nan 0.000 0.480 90 L N 0.326 121.546 121.223 -0.005 0.000 2.079 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 90 L C 2.801 179.661 176.870 -0.016 0.000 1.081 90 L CA 1.978 56.808 54.840 -0.017 0.000 0.752 90 L CB -0.983 41.065 42.059 -0.019 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.462 111.089 114.554 -0.006 0.000 2.821 91 T HA -0.223 4.125 4.350 -0.002 0.000 0.267 91 T C 1.752 176.454 174.700 0.002 0.000 1.046 91 T CA 0.956 63.055 62.100 -0.003 0.000 1.139 91 T CB -0.294 68.575 68.868 0.003 0.000 0.871 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 0.992 120.797 119.800 0.008 0.000 2.224 92 Q HA 0.085 4.423 4.340 -0.002 0.000 0.203 92 Q C 2.203 178.219 176.000 0.027 0.000 0.970 92 Q CA 1.251 57.065 55.803 0.019 0.000 0.865 92 Q CB -0.445 28.307 28.738 0.024 0.000 0.922 92 Q HN 0.849 nan 8.270 nan 0.000 0.445 93 I N -4.067 116.508 120.570 0.009 0.000 3.861 93 I HA 0.389 4.558 4.170 -0.002 0.000 0.329 93 I C 0.685 176.773 176.117 -0.049 0.000 1.321 93 I CA 0.250 61.549 61.300 -0.001 0.000 1.126 93 I CB -0.125 37.843 38.000 -0.053 0.000 1.018 93 I HN 0.097 nan 8.210 nan 0.000 0.407 94 G N 1.716 110.503 108.800 -0.021 0.000 2.273 94 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.280 94 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.280 94 G C 0.175 175.046 174.900 -0.048 0.000 1.047 94 G CA 0.198 45.284 45.100 -0.023 0.000 0.869 94 G HN 0.631 nan 8.290 nan 0.000 0.502 95 C N 1.641 120.908 119.300 -0.056 0.000 2.527 95 C HA 0.843 5.301 4.460 -0.002 0.000 0.396 95 C C 1.151 176.123 174.990 -0.030 0.000 1.289 95 C CA 0.684 59.667 59.018 -0.057 0.000 2.047 95 C CB -0.170 27.533 27.740 -0.062 0.000 2.568 95 C HN 1.080 nan 8.230 nan 0.000 0.573 96 T N 4.421 118.960 114.554 -0.024 0.000 2.901 96 T HA 0.625 4.974 4.350 -0.002 0.000 0.293 96 T C -0.894 173.809 174.700 0.006 0.000 1.084 96 T CA -0.807 61.288 62.100 -0.007 0.000 1.008 96 T CB 1.041 69.904 68.868 -0.008 0.000 1.170 96 T HN 0.612 nan 8.240 nan 0.000 0.509 97 L N 1.701 122.942 121.223 0.030 0.000 2.309 97 L HA 0.608 4.947 4.340 -0.002 0.000 0.282 97 L C -0.690 176.243 176.870 0.106 0.000 1.036 97 L CA -0.858 54.024 54.840 0.071 0.000 0.806 97 L CB 1.366 43.485 42.059 0.099 0.000 1.220 97 L HN 0.747 nan 8.230 nan 0.000 0.429 98 N N 3.220 122.003 118.700 0.138 0.000 2.260 98 N HA 0.753 5.492 4.740 -0.002 0.000 0.293 98 N C -1.201 174.459 175.510 0.250 0.000 1.058 98 N CA -0.468 52.648 53.050 0.110 0.000 0.824 98 N CB 2.123 40.630 38.487 0.032 0.000 1.551 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.934 119.950 -0.027 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574