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 1ytg_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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.924 120.737 119.800 0.022 0.000 2.307 2 Q HA 0.661 5.000 4.340 -0.002 0.000 0.262 2 Q C -1.038 174.976 176.000 0.023 0.000 0.961 2 Q CA -0.626 55.189 55.803 0.020 0.000 0.882 2 Q CB 0.971 29.724 28.738 0.025 0.000 1.264 2 Q HN 0.382 nan 8.270 nan 0.000 0.446 3 I N 3.835 124.414 120.570 0.016 0.000 2.378 3 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 3 I C 0.290 176.414 176.117 0.013 0.000 0.992 3 I CA -0.779 60.533 61.300 0.020 0.000 1.154 3 I CB 1.867 39.872 38.000 0.008 0.000 1.315 3 I HN 0.712 nan 8.210 nan 0.000 0.448 4 T N 3.373 117.948 114.554 0.035 0.000 2.881 4 T HA 0.542 4.891 4.350 -0.002 0.000 0.278 4 T C 0.373 175.056 174.700 -0.029 0.000 0.982 4 T CA -0.722 61.375 62.100 -0.005 0.000 0.989 4 T CB 1.688 70.606 68.868 0.084 0.000 1.058 4 T HN 0.470 nan 8.240 nan 0.000 0.529 5 L N -0.105 121.021 121.223 -0.161 0.000 2.910 5 L HA 0.327 4.666 4.340 -0.002 0.000 0.252 5 L C 1.156 177.979 176.870 -0.078 0.000 1.195 5 L CA -0.536 54.232 54.840 -0.120 0.000 1.003 5 L CB -0.247 41.715 42.059 -0.160 0.000 1.328 5 L HN 0.769 nan 8.230 nan 0.000 0.540 6 W N 1.625 122.919 121.300 -0.010 0.000 2.364 6 W HA -0.136 4.521 4.660 -0.005 0.000 0.281 6 W C 1.500 178.012 176.519 -0.011 0.000 1.219 6 W CA 0.888 58.227 57.345 -0.011 0.000 1.220 6 W CB 0.042 29.497 29.460 -0.007 0.000 1.127 6 W HN 0.090 nan 8.180 nan 0.000 0.556 7 K N 0.071 120.594 120.400 0.206 0.000 2.433 7 K HA 0.833 5.152 4.320 -0.002 0.000 0.252 7 K C -0.253 176.385 176.600 0.064 0.000 1.015 7 K CA -0.458 55.899 56.287 0.116 0.000 0.860 7 K CB -0.051 32.510 32.500 0.101 0.000 1.359 7 K HN -0.045 nan 8.250 nan 0.000 0.452 8 R N 2.353 122.876 120.500 0.039 0.000 2.484 8 R HA 0.335 4.673 4.340 -0.002 0.000 0.293 8 R C -1.852 174.458 176.300 0.017 0.000 1.023 8 R CA -0.615 55.496 56.100 0.018 0.000 1.037 8 R CB -0.800 29.506 30.300 0.011 0.000 0.951 8 R HN 0.664 nan 8.270 nan 0.000 0.418 9 P HA 0.098 nan 4.420 nan 0.000 0.241 9 P C -0.792 176.511 177.300 0.003 0.000 1.760 9 P CA -0.102 63.002 63.100 0.007 0.000 1.081 9 P CB -0.240 31.458 31.700 -0.003 0.000 1.975 10 L N 1.803 123.030 121.223 0.008 0.000 2.416 10 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 10 L C 0.696 177.569 176.870 0.005 0.000 1.161 10 L CA -0.095 54.747 54.840 0.005 0.000 0.845 10 L CB 0.849 42.911 42.059 0.007 0.000 1.119 10 L HN 0.044 nan 8.230 nan 0.000 0.464 11 V N 1.492 121.407 119.914 0.002 0.000 3.114 11 V HA 0.325 4.443 4.120 -0.002 0.000 0.308 11 V C -0.218 175.878 176.094 0.004 0.000 1.168 11 V CA -0.599 61.703 62.300 0.003 0.000 1.015 11 V CB 2.780 34.602 31.823 -0.002 0.000 1.050 11 V HN 0.710 nan 8.190 nan 0.000 0.433 12 T N 4.794 119.353 114.554 0.008 0.000 2.780 12 T HA 0.590 4.939 4.350 -0.002 0.000 0.294 12 T C -0.252 174.453 174.700 0.009 0.000 0.949 12 T CA 0.181 62.285 62.100 0.008 0.000 1.074 12 T CB -0.038 68.836 68.868 0.011 0.000 0.910 12 T HN 0.538 nan 8.240 nan 0.000 0.501 13 I N -0.444 120.128 120.570 0.004 0.000 2.910 13 I HA 0.992 5.161 4.170 -0.002 0.000 0.310 13 I C -0.085 176.032 176.117 0.000 0.000 1.043 13 I CA -1.541 59.761 61.300 0.004 0.000 1.053 13 I CB 1.836 39.834 38.000 -0.002 0.000 1.242 13 I HN 0.519 nan 8.210 nan 0.000 0.452 14 R N 3.694 124.195 120.500 0.001 0.000 2.514 14 R HA 0.816 5.155 4.340 -0.002 0.000 0.296 14 R C -1.675 174.619 176.300 -0.010 0.000 1.012 14 R CA -0.436 55.661 56.100 -0.005 0.000 0.897 14 R CB 0.978 31.277 30.300 -0.001 0.000 1.184 14 R HN 0.693 nan 8.270 nan 0.000 0.440 15 I N 2.149 122.707 120.570 -0.020 0.000 2.447 15 I HA 0.773 4.942 4.170 -0.002 0.000 0.287 15 I C 1.197 177.295 176.117 -0.032 0.000 1.023 15 I CA 0.094 61.376 61.300 -0.029 0.000 1.083 15 I CB 1.540 39.511 38.000 -0.047 0.000 1.245 15 I HN 1.244 nan 8.210 nan 0.000 0.434 16 G N 4.339 113.123 108.800 -0.027 0.000 2.566 16 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.280 16 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.280 16 G C 0.779 175.669 174.900 -0.018 0.000 1.225 16 G CA 0.137 45.222 45.100 -0.024 0.000 0.966 16 G HN 1.197 nan 8.290 nan 0.000 0.560 17 G N -0.153 108.636 108.800 -0.017 0.000 3.181 17 G HA2 0.392 4.351 3.960 -0.002 0.000 0.219 17 G HA3 0.392 4.351 3.960 -0.002 0.000 0.219 17 G C 0.554 175.445 174.900 -0.015 0.000 1.182 17 G CA 0.740 45.832 45.100 -0.013 0.000 0.791 17 G HN 0.566 nan 8.290 nan 0.000 0.537 18 Q N 0.193 119.981 119.800 -0.020 0.000 2.267 18 Q HA 0.404 4.743 4.340 -0.002 0.000 0.255 18 Q C -0.719 175.271 176.000 -0.017 0.000 0.923 18 Q CA -0.527 55.263 55.803 -0.021 0.000 0.925 18 Q CB 2.362 31.082 28.738 -0.031 0.000 1.195 18 Q HN 0.222 nan 8.270 nan 0.000 0.417 19 L N 2.535 123.750 121.223 -0.013 0.000 2.307 19 L HA 0.537 4.875 4.340 -0.002 0.000 0.284 19 L C -0.879 175.985 176.870 -0.011 0.000 1.023 19 L CA 0.053 54.888 54.840 -0.009 0.000 0.810 19 L CB 1.112 43.167 42.059 -0.006 0.000 1.231 19 L HN 0.476 nan 8.230 nan 0.000 0.423 20 K N 2.397 122.792 120.400 -0.009 0.000 2.551 20 K HA 0.398 4.717 4.320 -0.002 0.000 0.269 20 K C -1.526 175.070 176.600 -0.007 0.000 0.949 20 K CA -0.666 55.614 56.287 -0.011 0.000 0.849 20 K CB 1.837 34.327 32.500 -0.016 0.000 1.411 20 K HN 0.595 nan 8.250 nan 0.000 0.432 21 E N 0.886 121.082 120.200 -0.007 0.000 2.227 21 E HA 0.611 4.960 4.350 -0.002 0.000 0.282 21 E C -1.418 175.177 176.600 -0.007 0.000 1.015 21 E CA -0.552 55.845 56.400 -0.005 0.000 0.823 21 E CB 1.443 31.141 29.700 -0.004 0.000 1.081 21 E HN 0.540 nan 8.360 nan 0.000 0.396 22 A N 3.708 126.524 122.820 -0.006 0.000 2.449 22 A HA 0.417 4.736 4.320 -0.002 0.000 0.302 22 A C -1.483 176.096 177.584 -0.008 0.000 1.048 22 A CA -0.749 51.283 52.037 -0.009 0.000 0.708 22 A CB 1.127 20.121 19.000 -0.010 0.000 1.274 22 A HN 0.531 nan 8.150 nan 0.000 0.410 23 L N 2.540 123.757 121.223 -0.010 0.000 2.313 23 L HA 0.404 4.743 4.340 -0.002 0.000 0.282 23 L C -0.435 176.427 176.870 -0.013 0.000 1.092 23 L CA -0.019 54.815 54.840 -0.011 0.000 0.831 23 L CB 0.201 42.253 42.059 -0.012 0.000 1.159 23 L HN 0.588 nan 8.230 nan 0.000 0.442 24 L N 5.184 126.398 121.223 -0.014 0.000 2.369 24 L HA 0.230 4.568 4.340 -0.002 0.000 0.279 24 L C -0.300 176.559 176.870 -0.019 0.000 1.108 24 L CA -0.003 54.826 54.840 -0.018 0.000 0.852 24 L CB 0.336 42.382 42.059 -0.021 0.000 1.169 24 L HN 0.589 nan 8.230 nan 0.000 0.452 25 D N 1.935 122.324 120.400 -0.019 0.000 2.446 25 D HA 0.104 4.743 4.640 -0.002 0.000 0.251 25 D C 1.176 177.464 176.300 -0.019 0.000 1.137 25 D CA -0.391 53.597 54.000 -0.020 0.000 0.890 25 D CB 1.443 42.230 40.800 -0.020 0.000 1.071 25 D HN 0.581 nan 8.370 nan 0.000 0.528 26 T N -0.228 114.315 114.554 -0.018 0.000 3.007 26 T HA -0.005 4.344 4.350 -0.002 0.000 0.270 26 T C 1.692 176.383 174.700 -0.015 0.000 1.107 26 T CA 0.743 62.834 62.100 -0.014 0.000 1.118 26 T CB 0.039 68.901 68.868 -0.011 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.569 109.357 108.800 -0.021 0.000 2.985 27 G HA2 0.501 4.460 3.960 -0.002 0.000 0.209 27 G HA3 0.501 4.460 3.960 -0.002 0.000 0.209 27 G C 0.402 175.287 174.900 -0.025 0.000 1.165 27 G CA 0.035 45.121 45.100 -0.024 0.000 0.776 27 G HN 0.824 nan 8.290 nan 0.000 0.541 28 A N 0.362 123.169 122.820 -0.022 0.000 2.303 28 A HA 0.533 4.852 4.320 -0.002 0.000 0.320 28 A C 0.692 178.268 177.584 -0.013 0.000 1.192 28 A CA -0.510 51.514 52.037 -0.022 0.000 0.821 28 A CB 0.967 19.954 19.000 -0.022 0.000 1.188 28 A HN 0.038 nan 8.150 nan 0.000 0.492 29 D N 0.986 121.380 120.400 -0.011 0.000 2.144 29 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 29 D C 0.021 176.323 176.300 0.004 0.000 0.984 29 D CA 1.594 55.593 54.000 -0.002 0.000 0.834 29 D CB 0.299 41.101 40.800 0.003 0.000 0.955 29 D HN 0.617 nan 8.370 nan 0.000 0.465 30 D N -0.672 119.730 120.400 0.003 0.000 2.450 30 D HA 0.271 4.910 4.640 -0.002 0.000 0.238 30 D C -0.441 175.863 176.300 0.006 0.000 1.020 30 D CA -0.323 53.683 54.000 0.010 0.000 1.010 30 D CB 1.898 42.709 40.800 0.018 0.000 1.342 30 D HN -0.255 nan 8.370 nan 0.000 0.530 31 T N 0.532 115.094 114.554 0.012 0.000 2.767 31 T HA 0.465 4.814 4.350 -0.002 0.000 0.284 31 T C -0.086 174.621 174.700 0.011 0.000 0.973 31 T CA -0.624 61.481 62.100 0.007 0.000 0.996 31 T CB 0.977 69.850 68.868 0.010 0.000 0.927 31 T HN 0.259 nan 8.240 nan 0.000 0.456 32 V N 3.239 123.154 119.914 0.002 0.000 2.531 32 V HA 0.776 4.895 4.120 -0.002 0.000 0.301 32 V C -1.023 175.067 176.094 -0.008 0.000 1.034 32 V CA -0.963 61.338 62.300 0.002 0.000 0.865 32 V CB 1.154 32.976 31.823 -0.003 0.000 0.995 32 V HN 0.763 nan 8.190 nan 0.000 0.424 33 L N 4.113 125.329 121.223 -0.012 0.000 2.319 33 L HA 0.632 4.970 4.340 -0.002 0.000 0.267 33 L C 0.609 177.462 176.870 -0.028 0.000 1.011 33 L CA -0.801 54.025 54.840 -0.024 0.000 0.818 33 L CB 1.900 43.938 42.059 -0.035 0.000 1.316 33 L HN 0.937 nan 8.230 nan 0.000 0.432 34 E N 1.265 121.447 120.200 -0.030 0.000 2.435 34 E HA -0.083 4.266 4.350 -0.002 0.000 0.256 34 E C -0.431 176.144 176.600 -0.041 0.000 1.245 34 E CA -0.467 55.915 56.400 -0.031 0.000 0.989 34 E CB 0.630 30.314 29.700 -0.027 0.000 0.983 34 E HN 0.488 nan 8.360 nan 0.000 0.480 35 E N 1.283 121.459 120.200 -0.040 0.000 2.498 35 E HA 0.091 4.440 4.350 -0.002 0.000 0.252 35 E C -0.354 176.212 176.600 -0.056 0.000 1.025 35 E CA 0.451 56.822 56.400 -0.050 0.000 0.938 35 E CB -0.266 29.409 29.700 -0.042 0.000 0.947 35 E HN 0.509 nan 8.360 nan 0.000 0.478 36 M N 2.210 121.763 119.600 -0.078 0.000 2.622 36 M HA 0.449 4.927 4.480 -0.002 0.000 0.276 36 M C -1.086 175.143 176.300 -0.117 0.000 1.265 36 M CA -0.830 54.416 55.300 -0.090 0.000 0.850 36 M CB 1.830 34.368 32.600 -0.103 0.000 1.720 36 M HN 0.240 nan 8.290 nan 0.000 0.465 37 N N 1.596 120.236 118.700 -0.099 0.000 2.546 37 N HA 0.526 5.265 4.740 -0.002 0.000 0.238 37 N C -1.687 173.741 175.510 -0.136 0.000 0.984 37 N CA -0.404 52.595 53.050 -0.085 0.000 0.935 37 N CB 0.923 39.395 38.487 -0.025 0.000 1.122 37 N HN 0.566 nan 8.380 nan 0.000 0.510 38 L N 3.633 124.686 121.223 -0.282 0.000 2.375 38 L HA 0.597 4.936 4.340 -0.002 0.000 0.268 38 L C -1.741 175.060 176.870 -0.114 0.000 1.058 38 L CA -1.743 52.891 54.840 -0.343 0.000 0.803 38 L CB 1.378 42.949 42.059 -0.813 0.000 1.212 38 L HN 0.427 nan 8.230 nan 0.000 0.451 39 P HA 0.493 nan 4.420 nan 0.000 0.281 39 P C -0.379 177.043 177.300 0.203 0.000 1.249 39 P CA 0.026 63.185 63.100 0.098 0.000 0.810 39 P CB 1.768 33.500 31.700 0.053 0.000 1.008 40 G N -1.026 107.920 108.800 0.244 0.000 2.408 40 G HA2 0.378 4.337 3.960 -0.002 0.000 0.682 40 G HA3 0.378 4.337 3.960 -0.002 0.000 0.682 40 G C -0.809 174.263 174.900 0.286 0.000 1.303 40 G CA -0.301 44.946 45.100 0.245 0.000 0.966 40 G HN 0.653 nan 8.290 nan 0.000 0.560 41 K N -0.264 120.232 120.400 0.160 0.000 2.118 41 K HA 0.758 5.077 4.320 -0.002 0.000 0.264 41 K C 0.167 176.789 176.600 0.036 0.000 1.000 41 K CA 0.400 56.707 56.287 0.033 0.000 0.929 41 K CB 0.833 33.305 32.500 -0.047 0.000 1.021 41 K HN 1.865 nan 8.250 nan 0.000 0.463 42 W N 0.814 121.960 121.300 -0.257 0.000 2.957 42 W HA 0.547 5.207 4.660 0.000 0.000 0.336 42 W C -1.086 175.281 176.519 -0.253 0.000 1.087 42 W CA -1.214 55.866 57.345 -0.442 0.000 1.235 42 W CB 0.668 29.586 29.460 -0.903 0.000 1.399 42 W HN 0.557 nan 8.180 nan 0.000 0.480 43 K N 4.661 125.115 120.400 0.091 0.000 2.218 43 K HA 0.290 4.608 4.320 -0.002 0.000 0.276 43 K C -1.999 174.749 176.600 0.246 0.000 1.022 43 K CA -1.442 54.893 56.287 0.080 0.000 0.946 43 K CB 1.094 33.615 32.500 0.034 0.000 1.000 43 K HN 0.127 nan 8.250 nan 0.000 0.468 44 P HA 0.093 nan 4.420 nan 0.000 0.275 44 P C -1.165 176.200 177.300 0.109 0.000 1.228 44 P CA -0.149 63.077 63.100 0.211 0.000 0.786 44 P CB 0.991 32.824 31.700 0.221 0.000 0.927 45 K N 2.078 122.533 120.400 0.091 0.000 2.532 45 K HA 0.529 4.848 4.320 -0.002 0.000 0.265 45 K C -0.853 175.803 176.600 0.092 0.000 0.948 45 K CA -0.764 55.570 56.287 0.079 0.000 0.842 45 K CB 1.548 34.092 32.500 0.074 0.000 1.392 45 K HN 0.312 nan 8.250 nan 0.000 0.436 46 M N 4.726 124.395 119.600 0.115 0.000 2.336 46 M HA 0.455 4.934 4.480 -0.002 0.000 0.342 46 M C -0.324 176.151 176.300 0.292 0.000 1.128 46 M CA -0.676 54.741 55.300 0.194 0.000 1.016 46 M CB 0.713 33.407 32.600 0.156 0.000 1.665 46 M HN 0.599 nan 8.290 nan 0.000 0.445 47 I N -0.608 120.121 120.570 0.266 0.000 2.828 47 I HA 1.027 5.195 4.170 -0.002 0.000 0.302 47 I C -0.104 175.885 176.117 -0.213 0.000 1.101 47 I CA -0.775 60.589 61.300 0.106 0.000 1.031 47 I CB 2.427 40.440 38.000 0.022 0.000 1.231 47 I HN 0.627 nan 8.210 nan 0.000 0.427 48 G N 1.451 109.864 108.800 -0.645 0.000 2.816 48 G HA2 0.889 4.848 3.960 -0.002 0.000 0.288 48 G HA3 0.889 4.848 3.960 -0.002 0.000 0.288 48 G C -0.797 173.794 174.900 -0.514 0.000 1.334 48 G CA -0.555 43.906 45.100 -1.066 0.000 0.978 48 G HN 1.154 nan 8.290 nan 0.000 0.493 49 G N -1.407 107.147 108.800 -0.410 0.000 2.529 49 G HA2 0.399 4.358 3.960 -0.002 0.000 0.238 49 G HA3 0.399 4.358 3.960 -0.002 0.000 0.238 49 G C -1.056 173.752 174.900 -0.153 0.000 1.207 49 G CA -0.753 44.215 45.100 -0.219 0.000 0.928 49 G HN 0.570 nan 8.290 nan 0.000 0.495 50 I N 2.218 122.731 120.570 -0.095 0.000 2.662 50 I HA 0.314 4.483 4.170 -0.002 0.000 0.285 50 I C 1.734 177.819 176.117 -0.053 0.000 1.161 50 I CA 2.109 63.373 61.300 -0.060 0.000 1.415 50 I CB -0.220 37.753 38.000 -0.044 0.000 1.385 50 I HN 1.607 nan 8.210 nan 0.000 0.552 51 G N 4.362 113.141 108.800 -0.033 0.000 2.317 51 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.227 51 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.227 51 G C 0.508 175.411 174.900 0.005 0.000 1.042 51 G CA 0.054 45.146 45.100 -0.013 0.000 0.623 51 G HN 1.486 nan 8.290 nan 0.000 0.509 52 G N -1.263 107.523 108.800 -0.023 0.000 2.334 52 G HA2 0.507 4.465 3.960 -0.002 0.000 0.249 52 G HA3 0.507 4.465 3.960 -0.002 0.000 0.249 52 G C -1.327 173.537 174.900 -0.061 0.000 1.327 52 G CA -0.115 45.026 45.100 0.067 0.000 0.979 52 G HN 0.939 nan 8.290 nan 0.000 0.471 53 F N 0.822 120.774 119.950 0.002 0.000 2.522 53 F HA 0.804 5.330 4.527 -0.001 0.000 0.324 53 F C 0.742 176.543 175.800 0.003 0.000 1.077 53 F CA -0.691 57.311 58.000 0.003 0.000 0.944 53 F CB 2.044 41.047 39.000 0.005 0.000 1.175 53 F HN 0.597 nan 8.300 nan 0.000 0.468 54 I N -1.037 119.621 120.570 0.146 0.000 2.740 54 I HA 0.855 5.024 4.170 -0.002 0.000 0.303 54 I C -0.607 175.573 176.117 0.105 0.000 1.044 54 I CA -1.201 60.156 61.300 0.095 0.000 1.064 54 I CB 1.458 39.480 38.000 0.037 0.000 1.249 54 I HN 0.518 nan 8.210 nan 0.000 0.433 55 K N 4.008 124.453 120.400 0.075 0.000 2.172 55 K HA 0.767 5.086 4.320 -0.002 0.000 0.276 55 K C -0.469 176.151 176.600 0.033 0.000 1.013 55 K CA -0.124 56.203 56.287 0.067 0.000 0.913 55 K CB 1.097 33.632 32.500 0.058 0.000 1.055 55 K HN 0.913 nan 8.250 nan 0.000 0.461 56 V N -1.526 118.406 119.914 0.030 0.000 3.164 56 V HA 0.762 4.881 4.120 -0.002 0.000 0.313 56 V C -0.424 175.650 176.094 -0.034 0.000 1.188 56 V CA -1.447 60.847 62.300 -0.008 0.000 1.058 56 V CB 1.899 33.730 31.823 0.012 0.000 1.110 56 V HN 0.865 nan 8.190 nan 0.000 0.453 57 R N 0.737 121.171 120.500 -0.110 0.000 2.589 57 R HA 0.576 4.914 4.340 -0.002 0.000 0.293 57 R C -0.952 175.297 176.300 -0.086 0.000 0.963 57 R CA -0.572 55.408 56.100 -0.200 0.000 0.905 57 R CB 2.047 31.882 30.300 -0.775 0.000 1.144 57 R HN 0.882 nan 8.270 nan 0.000 0.459 58 Q N 2.772 122.544 119.800 -0.046 0.000 2.325 58 Q HA 0.292 4.631 4.340 -0.002 0.000 0.262 58 Q C -1.587 174.402 176.000 -0.018 0.000 0.968 58 Q CA -0.519 55.300 55.803 0.026 0.000 0.877 58 Q CB 0.949 29.720 28.738 0.054 0.000 1.253 58 Q HN 0.539 nan 8.270 nan 0.000 0.448 59 Y N 1.689 122.038 120.300 0.083 0.000 2.446 59 Y HA 0.393 4.941 4.550 -0.003 0.000 0.345 59 Y C -0.260 175.677 175.900 0.061 0.000 0.984 59 Y CA -0.830 57.324 58.100 0.090 0.000 1.058 59 Y CB 1.847 40.346 38.460 0.065 0.000 1.220 59 Y HN 0.565 nan 8.280 nan 0.000 0.455 60 D N 2.093 122.623 120.400 0.217 0.000 2.272 60 D HA 0.177 4.815 4.640 -0.002 0.000 0.247 60 D C -0.427 175.940 176.300 0.111 0.000 0.990 60 D CA -0.329 53.749 54.000 0.130 0.000 0.931 60 D CB 1.536 42.391 40.800 0.092 0.000 1.195 60 D HN 0.531 nan 8.370 nan 0.000 0.477 61 Q N 0.192 120.038 119.800 0.076 0.000 2.453 61 Q HA -0.173 4.166 4.340 -0.002 0.000 0.294 61 Q C -0.442 175.588 176.000 0.050 0.000 1.295 61 Q CA 0.646 56.483 55.803 0.056 0.000 0.853 61 Q CB -1.077 27.692 28.738 0.051 0.000 1.193 61 Q HN 0.416 nan 8.270 nan 0.000 0.461 62 I N 1.444 122.043 120.570 0.048 0.000 2.342 62 I HA 0.267 4.435 4.170 -0.002 0.000 0.291 62 I C -1.897 174.228 176.117 0.012 0.000 1.010 62 I CA -2.427 58.885 61.300 0.020 0.000 1.308 62 I CB 0.754 38.755 38.000 0.002 0.000 1.400 62 I HN -0.116 nan 8.210 nan 0.000 0.488 63 P HA 0.342 nan 4.420 nan 0.000 0.286 63 P C -0.847 176.453 177.300 0.001 0.000 1.269 63 P CA -0.304 62.801 63.100 0.007 0.000 0.787 63 P CB 1.179 32.884 31.700 0.007 0.000 0.920 64 V N 2.867 122.785 119.914 0.007 0.000 2.638 64 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 64 V C 0.018 176.123 176.094 0.017 0.000 1.052 64 V CA -0.647 61.656 62.300 0.005 0.000 0.885 64 V CB 2.197 34.021 31.823 0.002 0.000 0.999 64 V HN 0.463 nan 8.190 nan 0.000 0.424 65 E N 3.829 124.039 120.200 0.017 0.000 2.115 65 E HA 0.485 4.834 4.350 -0.002 0.000 0.282 65 E C -1.127 175.495 176.600 0.037 0.000 0.987 65 E CA -0.414 56.006 56.400 0.033 0.000 0.797 65 E CB 1.295 31.010 29.700 0.025 0.000 1.086 65 E HN 0.556 nan 8.360 nan 0.000 0.397 66 I N 3.668 124.273 120.570 0.058 0.000 2.307 66 I HA 0.102 4.271 4.170 -0.002 0.000 0.287 66 I C 0.137 176.311 176.117 0.095 0.000 1.054 66 I CA -0.567 60.759 61.300 0.044 0.000 1.218 66 I CB 0.764 38.767 38.000 0.006 0.000 1.398 66 I HN 0.682 nan 8.210 nan 0.000 0.475 67 C N 5.645 124.994 119.300 0.081 0.000 3.899 67 C HA -0.161 4.298 4.460 -0.002 0.000 0.297 67 C C 1.564 176.682 174.990 0.213 0.000 1.371 67 C CA 0.660 59.748 59.018 0.117 0.000 2.088 67 C CB -2.621 25.174 27.740 0.093 0.000 1.346 67 C HN 1.283 nan 8.230 nan 0.000 0.658 68 G N -0.526 108.348 108.800 0.123 0.000 2.143 68 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.249 68 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.249 68 G C -0.187 174.674 174.900 -0.065 0.000 0.981 68 G CA 0.506 45.622 45.100 0.026 0.000 0.665 68 G HN 0.929 nan 8.290 nan 0.000 0.528 69 H N 0.086 119.156 119.070 0.001 0.000 2.589 69 H HA 0.633 5.188 4.556 -0.001 0.000 0.351 69 H C 0.278 175.607 175.328 0.001 0.000 1.074 69 H CA -0.092 55.957 56.048 0.002 0.000 1.203 69 H CB 1.689 31.453 29.762 0.002 0.000 1.558 69 H HN 0.484 nan 8.280 nan 0.000 0.522 70 K N 1.629 122.086 120.400 0.096 0.000 2.248 70 K HA 0.683 5.001 4.320 -0.002 0.000 0.281 70 K C -0.469 176.168 176.600 0.063 0.000 1.054 70 K CA -0.307 56.014 56.287 0.057 0.000 0.903 70 K CB 0.941 33.458 32.500 0.028 0.000 1.077 70 K HN 0.729 nan 8.250 nan 0.000 0.474 71 A N 2.017 124.866 122.820 0.048 0.000 2.413 71 A HA 0.901 5.220 4.320 -0.002 0.000 0.307 71 A C -0.922 176.678 177.584 0.027 0.000 1.087 71 A CA -0.735 51.324 52.037 0.037 0.000 0.750 71 A CB 1.107 20.124 19.000 0.029 0.000 1.296 71 A HN 1.105 nan 8.150 nan 0.000 0.423 72 I N 1.190 121.775 120.570 0.025 0.000 2.534 72 I HA 0.707 4.876 4.170 -0.002 0.000 0.288 72 I C 0.046 176.179 176.117 0.027 0.000 1.077 72 I CA 0.204 61.518 61.300 0.024 0.000 1.051 72 I CB 1.860 39.874 38.000 0.023 0.000 1.234 72 I HN 1.046 nan 8.210 nan 0.000 0.425 73 G N 3.969 112.788 108.800 0.032 0.000 2.510 73 G HA2 0.272 4.231 3.960 -0.002 0.000 0.277 73 G HA3 0.272 4.231 3.960 -0.002 0.000 0.277 73 G C -1.316 173.614 174.900 0.050 0.000 1.223 73 G CA -0.417 44.705 45.100 0.037 0.000 0.887 73 G HN 0.408 nan 8.290 nan 0.000 0.485 74 T N 0.257 114.843 114.554 0.053 0.000 2.856 74 T HA 0.580 4.929 4.350 -0.002 0.000 0.292 74 T C -0.487 174.254 174.700 0.069 0.000 0.980 74 T CA -0.035 62.109 62.100 0.073 0.000 1.091 74 T CB 1.474 70.381 68.868 0.064 0.000 0.936 74 T HN 0.504 nan 8.240 nan 0.000 0.503 75 V N 4.492 124.465 119.914 0.098 0.000 2.709 75 V HA 0.532 4.650 4.120 -0.002 0.000 0.308 75 V C -0.561 175.614 176.094 0.135 0.000 1.062 75 V CA -0.868 61.481 62.300 0.082 0.000 0.901 75 V CB 1.913 33.764 31.823 0.046 0.000 1.003 75 V HN 0.694 nan 8.190 nan 0.000 0.425 76 L N 4.498 125.777 121.223 0.093 0.000 2.334 76 L HA 0.816 5.155 4.340 -0.002 0.000 0.273 76 L C -0.908 176.006 176.870 0.073 0.000 1.013 76 L CA -0.962 53.936 54.840 0.098 0.000 0.816 76 L CB 2.081 44.174 42.059 0.056 0.000 1.278 76 L HN 0.301 nan 8.230 nan 0.000 0.431 77 V N 0.804 120.762 119.914 0.072 0.000 2.709 77 V HA 0.963 5.081 4.120 -0.002 0.000 0.308 77 V C 0.144 176.227 176.094 -0.019 0.000 1.062 77 V CA -0.237 62.077 62.300 0.023 0.000 0.901 77 V CB 1.678 33.531 31.823 0.050 0.000 1.003 77 V HN 1.014 nan 8.190 nan 0.000 0.425 78 G N 4.380 113.163 108.800 -0.029 0.000 2.340 78 G HA2 0.460 4.419 3.960 -0.002 0.000 0.299 78 G HA3 0.460 4.419 3.960 -0.002 0.000 0.299 78 G C -3.088 171.796 174.900 -0.026 0.000 1.291 78 G CA -0.425 44.654 45.100 -0.034 0.000 0.841 78 G HN 0.412 nan 8.290 nan 0.000 0.500 79 P HA 0.185 nan 4.420 nan 0.000 0.226 79 P C 0.267 177.558 177.300 -0.014 0.000 1.758 79 P CA 0.220 63.310 63.100 -0.017 0.000 0.896 79 P CB -0.051 31.642 31.700 -0.011 0.000 1.784 80 T N 2.090 116.634 114.554 -0.017 0.000 2.869 80 T HA 0.224 4.572 4.350 -0.002 0.000 0.295 80 T C -0.872 173.819 174.700 -0.016 0.000 0.987 80 T CA -1.755 60.334 62.100 -0.017 0.000 1.109 80 T CB 0.644 69.501 68.868 -0.018 0.000 0.932 80 T HN 0.049 nan 8.240 nan 0.000 0.518 81 P HA -0.003 nan 4.420 nan 0.000 0.217 81 P C 0.017 177.309 177.300 -0.013 0.000 1.150 81 P CA 0.728 63.821 63.100 -0.013 0.000 0.832 81 P CB 0.085 31.778 31.700 -0.011 0.000 0.787 82 V N 0.990 120.895 119.914 -0.015 0.000 2.555 82 V HA 0.288 4.406 4.120 -0.002 0.000 0.302 82 V C 0.137 176.222 176.094 -0.016 0.000 1.038 82 V CA -1.094 61.197 62.300 -0.014 0.000 0.887 82 V CB 1.532 33.347 31.823 -0.014 0.000 0.991 82 V HN -0.056 nan 8.190 nan 0.000 0.434 83 N N 3.868 122.559 118.700 -0.015 0.000 2.497 83 N HA 0.338 5.077 4.740 -0.002 0.000 0.268 83 N C -0.813 174.688 175.510 -0.015 0.000 1.171 83 N CA -0.089 52.951 53.050 -0.016 0.000 0.948 83 N CB 1.081 39.558 38.487 -0.016 0.000 1.069 83 N HN 0.443 nan 8.380 nan 0.000 0.460 84 I N 3.710 124.271 120.570 -0.015 0.000 2.436 84 I HA 0.340 4.509 4.170 -0.002 0.000 0.289 84 I C -0.105 176.004 176.117 -0.012 0.000 1.010 84 I CA -0.532 60.759 61.300 -0.015 0.000 1.098 84 I CB 1.573 39.563 38.000 -0.017 0.000 1.266 84 I HN 0.208 nan 8.210 nan 0.000 0.434 85 I N 5.528 126.091 120.570 -0.013 0.000 2.312 85 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 85 I C 0.787 176.897 176.117 -0.012 0.000 1.008 85 I CA -0.004 61.290 61.300 -0.011 0.000 1.226 85 I CB 1.111 39.102 38.000 -0.014 0.000 1.371 85 I HN 0.600 nan 8.210 nan 0.000 0.468 86 G N 5.481 114.277 108.800 -0.008 0.000 2.753 86 G HA2 0.420 4.378 3.960 -0.002 0.000 0.285 86 G HA3 0.420 4.378 3.960 -0.002 0.000 0.285 86 G C 0.779 175.675 174.900 -0.006 0.000 1.344 86 G CA -0.520 44.575 45.100 -0.008 0.000 1.050 86 G HN 0.553 nan 8.290 nan 0.000 0.532 87 R N 0.198 120.695 120.500 -0.005 0.000 2.200 87 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 87 R C 2.283 178.584 176.300 0.001 0.000 1.127 87 R CA 1.477 57.575 56.100 -0.003 0.000 0.989 87 R CB -0.046 30.253 30.300 -0.001 0.000 0.869 87 R HN 0.639 nan 8.270 nan 0.000 0.459 88 N N 0.770 119.473 118.700 0.005 0.000 2.244 88 N HA -0.160 4.579 4.740 -0.002 0.000 0.183 88 N C 1.517 177.032 175.510 0.009 0.000 1.016 88 N CA 1.280 54.336 53.050 0.010 0.000 0.866 88 N CB -0.202 38.295 38.487 0.016 0.000 0.980 88 N HN 0.286 nan 8.380 nan 0.000 0.430 89 L N 0.050 121.276 121.223 0.005 0.000 2.253 89 L HA 0.183 4.522 4.340 -0.002 0.000 0.205 89 L C 2.469 179.334 176.870 -0.008 0.000 1.078 89 L CA 0.187 55.028 54.840 0.003 0.000 0.805 89 L CB -0.311 41.749 42.059 0.002 0.000 0.963 89 L HN -0.001 nan 8.230 nan 0.000 0.459 90 L N 0.264 121.479 121.223 -0.014 0.000 2.079 90 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 90 L C 2.794 179.651 176.870 -0.023 0.000 1.081 90 L CA 1.923 56.747 54.840 -0.027 0.000 0.752 90 L CB -1.045 40.999 42.059 -0.024 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.435 111.113 114.554 -0.010 0.000 2.881 91 T HA -0.217 4.132 4.350 -0.002 0.000 0.270 91 T C 1.740 176.440 174.700 -0.001 0.000 1.068 91 T CA 0.961 63.058 62.100 -0.005 0.000 1.131 91 T CB -0.233 68.636 68.868 0.001 0.000 0.871 91 T HN 0.400 nan 8.240 nan 0.000 0.479 92 Q N 0.914 120.716 119.800 0.003 0.000 2.123 92 Q HA 0.108 4.447 4.340 -0.002 0.000 0.199 92 Q C 2.307 178.320 176.000 0.022 0.000 0.966 92 Q CA 1.302 57.114 55.803 0.015 0.000 0.845 92 Q CB -0.361 28.388 28.738 0.019 0.000 0.907 92 Q HN 0.836 nan 8.270 nan 0.000 0.439 93 I N -3.931 116.634 120.570 -0.008 0.000 3.810 93 I HA 0.365 4.534 4.170 -0.002 0.000 0.322 93 I C 0.844 176.926 176.117 -0.059 0.000 1.288 93 I CA 0.546 61.824 61.300 -0.037 0.000 1.143 93 I CB -0.056 37.834 38.000 -0.184 0.000 1.012 93 I HN 0.187 nan 8.210 nan 0.000 0.423 94 G N 1.139 109.925 108.800 -0.023 0.000 2.162 94 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 94 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 94 G C 0.421 175.301 174.900 -0.033 0.000 0.976 94 G CA 0.096 45.187 45.100 -0.016 0.000 0.655 94 G HN 0.584 nan 8.290 nan 0.000 0.533 95 C N 0.897 120.166 119.300 -0.052 0.000 2.642 95 C HA 0.634 5.093 4.460 -0.002 0.000 0.420 95 C C 1.081 176.057 174.990 -0.023 0.000 1.349 95 C CA 1.380 60.370 59.018 -0.046 0.000 1.821 95 C CB 0.240 27.947 27.740 -0.055 0.000 2.637 95 C HN 0.590 nan 8.230 nan 0.000 0.605 96 T N 5.352 119.896 114.554 -0.016 0.000 2.916 96 T HA 0.490 4.839 4.350 -0.002 0.000 0.305 96 T C -1.101 173.603 174.700 0.007 0.000 1.119 96 T CA -0.431 61.666 62.100 -0.005 0.000 1.008 96 T CB 0.877 69.739 68.868 -0.009 0.000 1.129 96 T HN 0.605 nan 8.240 nan 0.000 0.480 97 L N 3.920 125.159 121.223 0.026 0.000 2.275 97 L HA 0.581 4.920 4.340 -0.002 0.000 0.288 97 L C -0.434 176.485 176.870 0.082 0.000 1.046 97 L CA -0.655 54.224 54.840 0.066 0.000 0.805 97 L CB 1.128 43.248 42.059 0.101 0.000 1.193 97 L HN 0.652 nan 8.230 nan 0.000 0.426 98 N N 3.458 122.223 118.700 0.107 0.000 2.229 98 N HA 0.817 5.556 4.740 -0.002 0.000 0.298 98 N C -1.108 174.511 175.510 0.182 0.000 1.114 98 N CA -0.477 52.602 53.050 0.048 0.000 0.776 98 N CB 2.336 40.824 38.487 0.002 0.000 1.501 98 N HN 0.436 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574