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 3kf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.287 177.300 -0.022 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 0.899 120.685 119.800 -0.024 0.000 2.307 2 Q HA 0.658 4.997 4.340 -0.001 0.000 0.262 2 Q C -1.088 174.868 176.000 -0.072 0.000 0.961 2 Q CA -0.637 55.138 55.803 -0.046 0.000 0.882 2 Q CB 0.986 29.703 28.738 -0.036 0.000 1.264 2 Q HN 0.395 nan 8.270 nan 0.000 0.446 3 I N 4.226 124.736 120.570 -0.101 0.000 2.355 3 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 3 I C 0.433 176.412 176.117 -0.232 0.000 0.999 3 I CA -0.702 60.516 61.300 -0.137 0.000 1.163 3 I CB 1.703 39.641 38.000 -0.104 0.000 1.316 3 I HN 0.700 nan 8.210 nan 0.000 0.454 4 T N 3.622 117.947 114.554 -0.382 0.000 2.788 4 T HA 0.453 4.803 4.350 -0.001 0.000 0.287 4 T C 0.485 174.833 174.700 -0.586 0.000 1.007 4 T CA -0.523 61.155 62.100 -0.704 0.000 1.005 4 T CB 1.340 69.285 68.868 -1.539 0.000 1.012 4 T HN 0.485 nan 8.240 nan 0.000 0.530 5 L N -0.203 120.626 121.223 -0.658 0.000 3.014 5 L HA 0.257 4.597 4.340 -0.001 0.000 0.263 5 L C 1.475 178.233 176.870 -0.188 0.000 1.207 5 L CA -0.623 54.021 54.840 -0.327 0.000 1.017 5 L CB 0.009 41.937 42.059 -0.219 0.000 1.360 5 L HN 0.709 nan 8.230 nan 0.000 0.560 6 W N 1.359 122.651 121.300 -0.013 0.000 2.392 6 W HA -0.016 4.643 4.660 -0.002 0.000 0.279 6 W C 0.920 177.431 176.519 -0.013 0.000 1.225 6 W CA 0.393 57.730 57.345 -0.013 0.000 1.233 6 W CB -0.391 29.063 29.460 -0.009 0.000 1.122 6 W HN 0.120 nan 8.180 nan 0.000 0.561 7 K N -0.412 120.090 120.400 0.169 0.000 2.433 7 K HA 0.401 4.720 4.320 -0.001 0.000 0.252 7 K C 0.026 176.642 176.600 0.026 0.000 1.015 7 K CA -1.170 55.173 56.287 0.095 0.000 0.860 7 K CB 2.025 34.590 32.500 0.108 0.000 1.359 7 K HN -0.379 nan 8.250 nan 0.000 0.452 8 R N 2.144 122.654 120.500 0.017 0.000 2.538 8 R HA 0.032 4.372 4.340 -0.001 0.000 0.282 8 R C -1.975 174.315 176.300 -0.016 0.000 1.009 8 R CA -1.033 55.064 56.100 -0.006 0.000 1.063 8 R CB -0.130 30.168 30.300 -0.003 0.000 0.945 8 R HN 0.261 nan 8.270 nan 0.000 0.414 9 P HA 0.035 nan 4.420 nan 0.000 0.241 9 P C -0.732 176.551 177.300 -0.028 0.000 1.760 9 P CA 0.293 63.368 63.100 -0.041 0.000 1.081 9 P CB 0.061 31.726 31.700 -0.058 0.000 1.975 10 L N 2.940 124.153 121.223 -0.017 0.000 2.292 10 L HA 0.500 4.839 4.340 -0.001 0.000 0.284 10 L C 0.838 177.703 176.870 -0.009 0.000 1.065 10 L CA -0.813 54.021 54.840 -0.011 0.000 0.806 10 L CB 1.597 43.654 42.059 -0.004 0.000 1.175 10 L HN 0.101 nan 8.230 nan 0.000 0.431 11 V N -0.780 119.128 119.914 -0.010 0.000 3.130 11 V HA 0.607 4.726 4.120 -0.001 0.000 0.310 11 V C -0.098 175.995 176.094 -0.002 0.000 1.158 11 V CA -0.695 61.602 62.300 -0.005 0.000 1.029 11 V CB 1.892 33.710 31.823 -0.009 0.000 1.057 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 4.068 118.624 114.554 0.004 0.000 2.869 12 T HA 0.662 5.011 4.350 -0.001 0.000 0.295 12 T C 0.042 174.746 174.700 0.006 0.000 0.987 12 T CA 0.188 62.291 62.100 0.004 0.000 1.109 12 T CB 0.484 69.357 68.868 0.007 0.000 0.932 12 T HN 0.964 nan 8.240 nan 0.000 0.518 13 I N -0.488 120.083 120.570 0.002 0.000 2.846 13 I HA 0.798 4.967 4.170 -0.001 0.000 0.307 13 I C -0.641 175.476 176.117 0.000 0.000 1.053 13 I CA -1.352 59.950 61.300 0.003 0.000 1.050 13 I CB 2.198 40.197 38.000 -0.001 0.000 1.239 13 I HN 0.357 nan 8.210 nan 0.000 0.439 14 K N 4.545 124.945 120.400 0.001 0.000 2.376 14 K HA 0.718 5.038 4.320 -0.001 0.000 0.257 14 K C -1.748 174.847 176.600 -0.009 0.000 0.939 14 K CA -0.679 55.606 56.287 -0.004 0.000 0.809 14 K CB 2.079 34.578 32.500 -0.002 0.000 1.121 14 K HN 0.811 nan 8.250 nan 0.000 0.425 15 I N 2.828 123.387 120.570 -0.018 0.000 2.586 15 I HA 0.355 4.525 4.170 -0.001 0.000 0.288 15 I C 0.104 176.198 176.117 -0.038 0.000 1.147 15 I CA 0.046 61.330 61.300 -0.027 0.000 1.047 15 I CB 1.690 39.670 38.000 -0.033 0.000 1.244 15 I HN 0.850 nan 8.210 nan 0.000 0.429 16 G N 4.852 113.628 108.800 -0.040 0.000 2.323 16 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.292 16 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.292 16 G C 1.038 175.918 174.900 -0.033 0.000 1.040 16 G CA 0.741 45.815 45.100 -0.045 0.000 0.942 16 G HN 2.083 nan 8.290 nan 0.000 0.506 17 G N -1.538 107.248 108.800 -0.023 0.000 2.498 17 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.229 17 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.229 17 G C 0.538 175.428 174.900 -0.017 0.000 1.156 17 G CA 0.946 46.036 45.100 -0.018 0.000 0.680 17 G HN 1.327 nan 8.290 nan 0.000 0.512 18 Q N 0.566 120.353 119.800 -0.021 0.000 2.327 18 Q HA 0.634 4.974 4.340 -0.001 0.000 0.254 18 Q C 0.095 176.086 176.000 -0.016 0.000 0.952 18 Q CA -0.159 55.632 55.803 -0.019 0.000 0.884 18 Q CB 1.395 30.119 28.738 -0.025 0.000 1.224 18 Q HN 0.451 nan 8.270 nan 0.000 0.422 19 L N 2.905 124.120 121.223 -0.012 0.000 2.275 19 L HA 0.399 4.739 4.340 -0.001 0.000 0.288 19 L C -0.099 176.765 176.870 -0.010 0.000 1.046 19 L CA -0.154 54.681 54.840 -0.009 0.000 0.805 19 L CB 0.745 42.801 42.059 -0.005 0.000 1.193 19 L HN 0.508 nan 8.230 nan 0.000 0.426 20 K N 2.145 122.539 120.400 -0.009 0.000 2.433 20 K HA 0.449 4.769 4.320 -0.001 0.000 0.252 20 K C -1.096 175.500 176.600 -0.007 0.000 1.015 20 K CA -0.848 55.432 56.287 -0.010 0.000 0.860 20 K CB 2.528 35.019 32.500 -0.015 0.000 1.359 20 K HN 0.419 nan 8.250 nan 0.000 0.452 21 E N 0.769 120.964 120.200 -0.007 0.000 2.175 21 E HA 0.587 4.936 4.350 -0.001 0.000 0.278 21 E C -1.646 174.949 176.600 -0.009 0.000 0.969 21 E CA -0.659 55.737 56.400 -0.006 0.000 0.796 21 E CB 1.443 31.141 29.700 -0.005 0.000 1.104 21 E HN 0.613 nan 8.360 nan 0.000 0.395 22 A N 3.859 126.674 122.820 -0.009 0.000 2.556 22 A HA 0.519 4.839 4.320 -0.001 0.000 0.294 22 A C -1.755 175.821 177.584 -0.014 0.000 1.091 22 A CA -0.790 51.240 52.037 -0.012 0.000 0.704 22 A CB 1.387 20.380 19.000 -0.012 0.000 1.300 22 A HN 0.568 nan 8.150 nan 0.000 0.406 23 L N 1.554 122.768 121.223 -0.016 0.000 2.265 23 L HA 0.497 4.836 4.340 -0.001 0.000 0.288 23 L C -0.633 176.222 176.870 -0.024 0.000 1.058 23 L CA -0.233 54.595 54.840 -0.020 0.000 0.809 23 L CB 0.553 42.600 42.059 -0.020 0.000 1.179 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.161 126.366 121.223 -0.030 0.000 2.407 24 L HA 0.221 4.561 4.340 -0.001 0.000 0.282 24 L C -0.369 176.480 176.870 -0.035 0.000 1.110 24 L CA 0.052 54.871 54.840 -0.034 0.000 0.863 24 L CB 0.096 42.129 42.059 -0.044 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 1.966 122.348 120.400 -0.030 0.000 2.446 25 D HA 0.095 4.735 4.640 -0.001 0.000 0.251 25 D C 1.256 177.541 176.300 -0.026 0.000 1.137 25 D CA -0.385 53.597 54.000 -0.029 0.000 0.890 25 D CB 1.343 42.128 40.800 -0.026 0.000 1.071 25 D HN 0.561 nan 8.370 nan 0.000 0.528 26 T N -0.332 114.206 114.554 -0.027 0.000 2.977 26 T HA -0.014 4.336 4.350 -0.001 0.000 0.271 26 T C 1.609 176.297 174.700 -0.019 0.000 1.105 26 T CA 0.744 62.831 62.100 -0.021 0.000 1.116 26 T CB 0.053 68.909 68.868 -0.020 0.000 0.878 26 T HN 0.295 nan 8.240 nan 0.000 0.509 27 G N 0.389 109.175 108.800 -0.024 0.000 3.141 27 G HA2 0.544 4.504 3.960 -0.001 0.000 0.218 27 G HA3 0.544 4.504 3.960 -0.001 0.000 0.218 27 G C 0.321 175.205 174.900 -0.026 0.000 1.170 27 G CA -0.021 45.064 45.100 -0.025 0.000 0.769 27 G HN 0.803 nan 8.290 nan 0.000 0.546 28 A N 0.326 123.132 122.820 -0.023 0.000 2.271 28 A HA 0.545 4.865 4.320 -0.001 0.000 0.317 28 A C 0.640 178.216 177.584 -0.013 0.000 1.245 28 A CA -0.501 51.523 52.037 -0.021 0.000 0.857 28 A CB 0.973 19.961 19.000 -0.020 0.000 1.175 28 A HN 0.035 nan 8.150 nan 0.000 0.512 29 D N 0.913 121.307 120.400 -0.010 0.000 2.144 29 D HA -0.049 4.591 4.640 -0.001 0.000 0.199 29 D C -0.055 176.248 176.300 0.005 0.000 0.984 29 D CA 1.612 55.611 54.000 -0.000 0.000 0.834 29 D CB 0.242 41.045 40.800 0.005 0.000 0.955 29 D HN 0.610 nan 8.370 nan 0.000 0.465 30 D N -0.756 119.647 120.400 0.005 0.000 2.423 30 D HA 0.274 4.913 4.640 -0.001 0.000 0.235 30 D C -0.371 175.934 176.300 0.008 0.000 1.011 30 D CA -0.353 53.655 54.000 0.013 0.000 0.963 30 D CB 1.583 42.395 40.800 0.020 0.000 1.349 30 D HN -0.274 nan 8.370 nan 0.000 0.508 31 T N 0.496 115.059 114.554 0.015 0.000 2.799 31 T HA 0.478 4.827 4.350 -0.001 0.000 0.286 31 T C -0.178 174.532 174.700 0.017 0.000 0.973 31 T CA -0.458 61.649 62.100 0.012 0.000 1.035 31 T CB 0.845 69.722 68.868 0.015 0.000 0.932 31 T HN 0.037 nan 8.240 nan 0.000 0.469 32 V N 5.326 125.245 119.914 0.008 0.000 2.525 32 V HA 0.499 4.618 4.120 -0.001 0.000 0.299 32 V C -0.416 175.678 176.094 0.000 0.000 1.034 32 V CA -0.867 61.438 62.300 0.008 0.000 0.863 32 V CB 1.482 33.306 31.823 0.001 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.731 123.954 121.223 0.001 0.000 2.330 33 L HA 0.608 4.948 4.340 -0.001 0.000 0.271 33 L C 0.502 177.363 176.870 -0.015 0.000 1.013 33 L CA -0.834 54.000 54.840 -0.010 0.000 0.816 33 L CB 1.978 44.026 42.059 -0.017 0.000 1.287 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 E N 1.083 121.272 120.200 -0.020 0.000 2.438 34 E HA -0.007 4.342 4.350 -0.001 0.000 0.261 34 E C -0.475 176.107 176.600 -0.030 0.000 1.103 34 E CA -0.374 56.012 56.400 -0.023 0.000 0.959 34 E CB 0.404 30.091 29.700 -0.022 0.000 0.958 34 E HN 0.337 nan 8.360 nan 0.000 0.447 35 E N 1.731 121.911 120.200 -0.034 0.000 2.765 35 E HA -0.084 4.266 4.350 -0.001 0.000 0.256 35 E C 0.045 176.616 176.600 -0.048 0.000 0.935 35 E CA 1.072 57.446 56.400 -0.043 0.000 0.954 35 E CB 0.030 29.704 29.700 -0.043 0.000 0.908 35 E HN 0.404 nan 8.360 nan 0.000 0.500 36 M N 0.891 120.454 119.600 -0.061 0.000 2.790 36 M HA 0.346 4.826 4.480 -0.001 0.000 0.272 36 M C -1.092 175.147 176.300 -0.102 0.000 1.168 36 M CA -1.082 54.174 55.300 -0.074 0.000 0.829 36 M CB 1.643 34.194 32.600 -0.081 0.000 1.675 36 M HN 0.093 nan 8.290 nan 0.000 0.505 37 N N 0.791 119.430 118.700 -0.103 0.000 2.498 37 N HA 0.782 5.522 4.740 -0.001 0.000 0.287 37 N C -1.932 173.433 175.510 -0.241 0.000 1.097 37 N CA -0.360 52.618 53.050 -0.120 0.000 0.973 37 N CB 1.209 39.669 38.487 -0.046 0.000 1.153 37 N HN 0.719 nan 8.380 nan 0.000 0.472 38 L N 2.667 123.616 121.223 -0.458 0.000 2.350 38 L HA 0.644 4.984 4.340 -0.001 0.000 0.260 38 L C -2.081 174.610 176.870 -0.298 0.000 1.015 38 L CA -2.141 52.360 54.840 -0.564 0.000 0.821 38 L CB 2.286 43.698 42.059 -1.079 0.000 1.370 38 L HN 0.558 nan 8.230 nan 0.000 0.416 39 P HA 0.301 nan 4.420 nan 0.000 0.272 39 P C 0.011 177.410 177.300 0.165 0.000 1.223 39 P CA 0.370 63.489 63.100 0.032 0.000 0.784 39 P CB 1.072 32.780 31.700 0.014 0.000 0.923 40 G N 1.614 110.530 108.800 0.193 0.000 2.685 40 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.387 40 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.387 40 G C -0.589 174.480 174.900 0.282 0.000 1.324 40 G CA -0.696 44.530 45.100 0.211 0.000 0.878 40 G HN 0.868 nan 8.290 nan 0.000 0.527 41 R N -0.274 120.319 120.500 0.154 0.000 2.577 41 R HA 0.692 5.032 4.340 -0.001 0.000 0.269 41 R C 0.319 176.615 176.300 -0.007 0.000 1.084 41 R CA -0.107 56.011 56.100 0.030 0.000 1.163 41 R CB 1.060 31.310 30.300 -0.084 0.000 1.100 41 R HN 1.114 nan 8.270 nan 0.000 0.547 42 W N 0.107 121.248 121.300 -0.265 0.000 2.975 42 W HA 0.580 5.241 4.660 0.001 0.000 0.342 42 W C -1.439 174.928 176.519 -0.255 0.000 1.168 42 W CA -1.261 55.793 57.345 -0.485 0.000 1.141 42 W CB 1.025 29.885 29.460 -1.000 0.000 1.445 42 W HN 0.697 nan 8.180 nan 0.000 0.560 43 K N 1.033 121.486 120.400 0.088 0.000 2.469 43 K HA 0.583 4.903 4.320 -0.001 0.000 0.254 43 K C -2.945 173.820 176.600 0.276 0.000 0.939 43 K CA -1.844 54.468 56.287 0.041 0.000 0.812 43 K CB 2.514 34.984 32.500 -0.050 0.000 1.301 43 K HN 0.002 nan 8.250 nan 0.000 0.433 44 P HA 0.128 nan 4.420 nan 0.000 0.274 44 P C -1.315 176.057 177.300 0.120 0.000 1.231 44 P CA -0.251 62.990 63.100 0.236 0.000 0.790 44 P CB 0.891 32.721 31.700 0.216 0.000 0.951 45 K N 1.692 122.151 120.400 0.097 0.000 2.546 45 K HA 0.470 4.790 4.320 -0.001 0.000 0.264 45 K C -1.071 175.581 176.600 0.086 0.000 0.937 45 K CA -0.745 55.590 56.287 0.079 0.000 0.833 45 K CB 1.427 33.971 32.500 0.074 0.000 1.378 45 K HN 0.278 nan 8.250 nan 0.000 0.432 46 M N 5.087 124.748 119.600 0.101 0.000 2.300 46 M HA 0.439 4.919 4.480 -0.001 0.000 0.348 46 M C -0.132 176.313 176.300 0.241 0.000 1.151 46 M CA -0.742 54.658 55.300 0.166 0.000 1.046 46 M CB 0.660 33.336 32.600 0.127 0.000 1.647 46 M HN 0.594 nan 8.290 nan 0.000 0.451 47 I N -0.477 120.237 120.570 0.240 0.000 2.608 47 I HA 0.984 5.154 4.170 -0.001 0.000 0.295 47 I C -0.110 175.962 176.117 -0.075 0.000 1.049 47 I CA -0.775 60.600 61.300 0.125 0.000 1.063 47 I CB 2.328 40.348 38.000 0.033 0.000 1.248 47 I HN 0.623 nan 8.210 nan 0.000 0.424 48 G N 2.194 110.720 108.800 -0.456 0.000 2.473 48 G HA2 0.843 4.802 3.960 -0.001 0.000 0.321 48 G HA3 0.843 4.802 3.960 -0.001 0.000 0.321 48 G C -0.689 173.884 174.900 -0.546 0.000 1.200 48 G CA -0.559 43.851 45.100 -1.151 0.000 0.963 48 G HN 1.161 nan 8.290 nan 0.000 0.483 49 G N -0.750 107.769 108.800 -0.468 0.000 2.578 49 G HA2 0.403 4.363 3.960 -0.001 0.000 0.302 49 G HA3 0.403 4.363 3.960 -0.001 0.000 0.302 49 G C -0.982 173.807 174.900 -0.185 0.000 1.243 49 G CA -0.841 44.112 45.100 -0.245 0.000 0.843 49 G HN 0.564 nan 8.290 nan 0.000 0.486 50 I N 2.042 122.545 120.570 -0.112 0.000 2.742 50 I HA 0.300 4.470 4.170 -0.001 0.000 0.287 50 I C 1.664 177.742 176.117 -0.066 0.000 1.186 50 I CA 2.174 63.430 61.300 -0.073 0.000 1.417 50 I CB -0.154 37.816 38.000 -0.051 0.000 1.377 50 I HN 1.603 nan 8.210 nan 0.000 0.556 51 G N 4.083 112.855 108.800 -0.047 0.000 2.195 51 G HA2 0.003 3.963 3.960 -0.001 0.000 0.224 51 G HA3 0.003 3.963 3.960 -0.001 0.000 0.224 51 G C 0.581 175.476 174.900 -0.008 0.000 0.990 51 G CA -0.019 45.067 45.100 -0.023 0.000 0.639 51 G HN 1.564 nan 8.290 nan 0.000 0.514 52 G N -1.202 107.571 108.800 -0.045 0.000 2.337 52 G HA2 0.367 4.326 3.960 -0.001 0.000 0.197 52 G HA3 0.367 4.326 3.960 -0.001 0.000 0.197 52 G C -0.578 174.261 174.900 -0.103 0.000 1.238 52 G CA -0.126 44.989 45.100 0.026 0.000 1.119 52 G HN 1.123 nan 8.290 nan 0.000 0.514 53 F N 0.932 120.883 119.950 0.002 0.000 2.492 53 F HA 0.809 5.335 4.527 -0.001 0.000 0.327 53 F C 0.940 176.741 175.800 0.002 0.000 1.079 53 F CA -0.427 57.575 58.000 0.002 0.000 0.967 53 F CB 1.882 40.885 39.000 0.004 0.000 1.169 53 F HN 0.647 nan 8.300 nan 0.000 0.472 54 I N -0.640 120.033 120.570 0.171 0.000 2.785 54 I HA 0.580 4.749 4.170 -0.001 0.000 0.302 54 I C -1.055 175.127 176.117 0.108 0.000 1.069 54 I CA -1.155 60.209 61.300 0.105 0.000 1.045 54 I CB 2.154 40.181 38.000 0.044 0.000 1.236 54 I HN 0.459 nan 8.210 nan 0.000 0.429 55 K N 4.081 124.524 120.400 0.071 0.000 2.234 55 K HA 0.631 4.951 4.320 -0.001 0.000 0.282 55 K C -0.724 175.891 176.600 0.026 0.000 1.039 55 K CA -0.571 55.750 56.287 0.057 0.000 0.928 55 K CB 1.321 33.848 32.500 0.045 0.000 1.039 55 K HN 0.672 nan 8.250 nan 0.000 0.470 56 V N 0.785 120.714 119.914 0.026 0.000 3.155 56 V HA 0.638 4.758 4.120 -0.001 0.000 0.313 56 V C -0.896 175.181 176.094 -0.028 0.000 1.162 56 V CA -1.261 61.034 62.300 -0.008 0.000 1.048 56 V CB 1.779 33.611 31.823 0.015 0.000 1.092 56 V HN 0.754 nan 8.190 nan 0.000 0.447 57 R N 1.295 121.736 120.500 -0.099 0.000 2.393 57 R HA 0.497 4.836 4.340 -0.001 0.000 0.310 57 R C -0.773 175.499 176.300 -0.046 0.000 0.968 57 R CA -0.466 55.535 56.100 -0.165 0.000 0.867 57 R CB 1.892 31.808 30.300 -0.639 0.000 1.124 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.415 123.220 119.800 0.007 0.000 2.331 58 Q HA 0.223 4.563 4.340 -0.001 0.000 0.257 58 Q C -1.461 174.515 176.000 -0.042 0.000 0.957 58 Q CA -0.448 55.378 55.803 0.038 0.000 0.923 58 Q CB 0.754 29.529 28.738 0.061 0.000 1.212 58 Q HN 0.512 nan 8.270 nan 0.000 0.443 59 Y N 2.174 122.542 120.300 0.114 0.000 2.377 59 Y HA 0.339 4.888 4.550 -0.001 0.000 0.339 59 Y C -0.158 175.785 175.900 0.072 0.000 1.011 59 Y CA -0.755 57.411 58.100 0.111 0.000 1.093 59 Y CB 1.563 40.076 38.460 0.088 0.000 1.201 59 Y HN 0.600 nan 8.280 nan 0.000 0.455 60 D N 1.406 121.931 120.400 0.208 0.000 2.326 60 D HA 0.213 4.852 4.640 -0.001 0.000 0.251 60 D C -0.433 175.934 176.300 0.112 0.000 1.023 60 D CA -0.428 53.648 54.000 0.127 0.000 0.966 60 D CB 1.213 42.064 40.800 0.084 0.000 1.156 60 D HN 0.582 nan 8.370 nan 0.000 0.494 61 Q N -0.290 119.556 119.800 0.077 0.000 2.453 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.294 61 Q C -0.424 175.609 176.000 0.055 0.000 1.295 61 Q CA 0.373 56.210 55.803 0.058 0.000 0.853 61 Q CB -0.972 27.796 28.738 0.050 0.000 1.193 61 Q HN 0.350 nan 8.270 nan 0.000 0.461 62 I N 1.322 121.926 120.570 0.056 0.000 2.365 62 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 62 I C 0.769 176.898 176.117 0.021 0.000 1.004 62 I CA -0.397 60.924 61.300 0.034 0.000 1.311 62 I CB 0.890 38.907 38.000 0.028 0.000 1.401 62 I HN 0.186 nan 8.210 nan 0.000 0.491 63 L N 7.100 128.330 121.223 0.010 0.000 2.349 63 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 63 L C -0.062 176.810 176.870 0.003 0.000 1.115 63 L CA -0.142 54.703 54.840 0.009 0.000 0.820 63 L CB 1.184 43.247 42.059 0.006 0.000 1.135 63 L HN 0.484 nan 8.230 nan 0.000 0.445 64 I N 1.394 121.969 120.570 0.009 0.000 2.802 64 I HA 0.351 4.521 4.170 -0.001 0.000 0.298 64 I C -1.155 174.972 176.117 0.017 0.000 1.176 64 I CA -0.292 61.013 61.300 0.008 0.000 1.025 64 I CB 2.737 40.742 38.000 0.007 0.000 1.243 64 I HN 0.661 nan 8.210 nan 0.000 0.424 65 E N 6.909 127.119 120.200 0.017 0.000 2.176 65 E HA 0.541 4.891 4.350 -0.001 0.000 0.267 65 E C -1.379 175.243 176.600 0.036 0.000 0.893 65 E CA -0.571 55.847 56.400 0.031 0.000 0.761 65 E CB 2.488 32.201 29.700 0.021 0.000 1.133 65 E HN 0.388 nan 8.360 nan 0.000 0.409 66 I N 2.368 122.974 120.570 0.060 0.000 2.411 66 I HA 0.167 4.337 4.170 -0.001 0.000 0.284 66 I C -0.183 175.989 176.117 0.092 0.000 1.012 66 I CA -0.668 60.660 61.300 0.047 0.000 1.119 66 I CB 1.311 39.321 38.000 0.015 0.000 1.261 66 I HN 0.725 nan 8.210 nan 0.000 0.448 67 C N 4.997 124.344 119.300 0.078 0.000 4.268 67 C HA -0.162 4.297 4.460 -0.001 0.000 0.299 67 C C 1.664 176.767 174.990 0.188 0.000 1.429 67 C CA 0.718 59.806 59.018 0.117 0.000 2.018 67 C CB -2.470 25.331 27.740 0.103 0.000 1.277 67 C HN 1.330 nan 8.230 nan 0.000 0.767 68 G N -1.431 107.434 108.800 0.108 0.000 2.179 68 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 68 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 68 G C -0.309 174.576 174.900 -0.026 0.000 0.977 68 G CA 0.668 45.785 45.100 0.028 0.000 0.641 68 G HN 0.873 nan 8.290 nan 0.000 0.533 69 H N 1.577 120.644 119.070 -0.004 0.000 2.604 69 H HA 0.507 5.063 4.556 -0.001 0.000 0.306 69 H C 0.799 176.125 175.328 -0.003 0.000 1.075 69 H CA 0.081 56.127 56.048 -0.003 0.000 1.357 69 H CB 0.814 30.574 29.762 -0.004 0.000 1.426 69 H HN 0.553 nan 8.280 nan 0.000 0.470 70 K N 1.953 122.398 120.400 0.074 0.000 2.185 70 K HA 0.779 5.099 4.320 -0.001 0.000 0.271 70 K C -0.610 176.022 176.600 0.054 0.000 1.013 70 K CA -0.932 55.385 56.287 0.049 0.000 0.943 70 K CB 1.614 34.126 32.500 0.020 0.000 0.998 70 K HN 0.513 nan 8.250 nan 0.000 0.468 71 A N 2.657 125.501 122.820 0.039 0.000 2.602 71 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 71 A C -1.618 175.981 177.584 0.025 0.000 1.114 71 A CA -1.005 51.051 52.037 0.033 0.000 0.683 71 A CB 1.516 20.536 19.000 0.032 0.000 1.281 71 A HN 0.855 nan 8.150 nan 0.000 0.416 72 I N -0.238 120.347 120.570 0.024 0.000 2.686 72 I HA 0.762 4.932 4.170 -0.001 0.000 0.295 72 I C -0.021 176.113 176.117 0.027 0.000 1.114 72 I CA 0.307 61.622 61.300 0.024 0.000 1.038 72 I CB 2.164 40.178 38.000 0.024 0.000 1.238 72 I HN 1.411 nan 8.210 nan 0.000 0.420 73 G N 3.489 112.308 108.800 0.032 0.000 2.325 73 G HA2 0.234 4.194 3.960 -0.001 0.000 0.295 73 G HA3 0.234 4.194 3.960 -0.001 0.000 0.295 73 G C -1.376 173.555 174.900 0.051 0.000 1.274 73 G CA -0.581 44.541 45.100 0.037 0.000 0.857 73 G HN 0.485 nan 8.290 nan 0.000 0.499 74 T N 0.233 114.820 114.554 0.054 0.000 2.869 74 T HA 0.531 4.880 4.350 -0.001 0.000 0.295 74 T C -0.217 174.528 174.700 0.075 0.000 0.987 74 T CA 0.030 62.174 62.100 0.074 0.000 1.109 74 T CB 1.311 70.218 68.868 0.065 0.000 0.932 74 T HN 0.605 nan 8.240 nan 0.000 0.518 75 V N 4.977 124.956 119.914 0.109 0.000 2.588 75 V HA 0.456 4.575 4.120 -0.001 0.000 0.304 75 V C -0.271 175.912 176.094 0.147 0.000 1.042 75 V CA -0.885 61.474 62.300 0.098 0.000 0.877 75 V CB 1.681 33.543 31.823 0.066 0.000 0.996 75 V HN 0.700 nan 8.190 nan 0.000 0.425 76 L N 4.857 126.140 121.223 0.100 0.000 2.322 76 L HA 0.769 5.109 4.340 -0.001 0.000 0.279 76 L C -0.693 176.225 176.870 0.080 0.000 1.036 76 L CA -0.852 54.047 54.840 0.099 0.000 0.807 76 L CB 1.846 43.941 42.059 0.059 0.000 1.226 76 L HN 0.316 nan 8.230 nan 0.000 0.433 77 V N 1.244 121.206 119.914 0.080 0.000 2.638 77 V HA 0.949 5.069 4.120 -0.001 0.000 0.306 77 V C 0.227 176.312 176.094 -0.015 0.000 1.052 77 V CA -0.221 62.099 62.300 0.034 0.000 0.885 77 V CB 1.562 33.425 31.823 0.066 0.000 0.999 77 V HN 1.028 nan 8.190 nan 0.000 0.424 78 G N 4.657 113.443 108.800 -0.024 0.000 2.341 78 G HA2 0.429 4.389 3.960 -0.001 0.000 0.299 78 G HA3 0.429 4.389 3.960 -0.001 0.000 0.299 78 G C -3.139 171.746 174.900 -0.025 0.000 1.274 78 G CA -0.472 44.608 45.100 -0.034 0.000 0.853 78 G HN 0.403 nan 8.290 nan 0.000 0.493 79 P HA 0.198 nan 4.420 nan 0.000 0.225 79 P C 0.058 177.350 177.300 -0.012 0.000 1.768 79 P CA 0.358 63.449 63.100 -0.015 0.000 0.943 79 P CB -0.076 31.618 31.700 -0.011 0.000 1.936 80 T N 2.004 116.549 114.554 -0.014 0.000 2.845 80 T HA 0.315 4.665 4.350 -0.001 0.000 0.288 80 T C -1.186 173.505 174.700 -0.015 0.000 0.980 80 T CA -2.095 59.996 62.100 -0.015 0.000 1.071 80 T CB 0.833 69.692 68.868 -0.015 0.000 0.941 80 T HN 0.037 nan 8.240 nan 0.000 0.487 81 P HA 0.092 nan 4.420 nan 0.000 0.223 81 P C 0.211 177.503 177.300 -0.013 0.000 1.151 81 P CA 0.420 63.513 63.100 -0.013 0.000 0.787 81 P CB 0.237 31.930 31.700 -0.013 0.000 0.788 82 V N 0.125 120.030 119.914 -0.014 0.000 2.841 82 V HA 0.385 4.505 4.120 -0.001 0.000 0.310 82 V C -1.177 174.909 176.094 -0.015 0.000 1.090 82 V CA -1.141 61.151 62.300 -0.014 0.000 0.930 82 V CB 2.105 33.919 31.823 -0.014 0.000 1.014 82 V HN -0.176 nan 8.190 nan 0.000 0.425 83 N N 5.788 124.480 118.700 -0.014 0.000 2.497 83 N HA 0.354 5.093 4.740 -0.001 0.000 0.268 83 N C -0.777 174.725 175.510 -0.014 0.000 1.171 83 N CA -0.009 53.033 53.050 -0.014 0.000 0.948 83 N CB 0.949 39.428 38.487 -0.014 0.000 1.069 83 N HN 0.479 nan 8.380 nan 0.000 0.460 84 I N 3.721 124.283 120.570 -0.013 0.000 2.418 84 I HA 0.304 4.473 4.170 -0.001 0.000 0.287 84 I C -0.177 175.933 176.117 -0.011 0.000 1.008 84 I CA -0.671 60.621 61.300 -0.014 0.000 1.104 84 I CB 1.434 39.425 38.000 -0.016 0.000 1.264 84 I HN 0.216 nan 8.210 nan 0.000 0.438 85 I N 5.831 126.393 120.570 -0.014 0.000 2.291 85 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 85 I C 0.970 177.079 176.117 -0.013 0.000 1.050 85 I CA -0.112 61.181 61.300 -0.012 0.000 1.245 85 I CB 0.549 38.540 38.000 -0.015 0.000 1.405 85 I HN 0.560 nan 8.210 nan 0.000 0.478 86 G N 5.660 114.456 108.800 -0.008 0.000 2.535 86 G HA2 0.350 4.309 3.960 -0.001 0.000 0.303 86 G HA3 0.350 4.309 3.960 -0.001 0.000 0.303 86 G C 0.907 175.803 174.900 -0.007 0.000 1.237 86 G CA -0.534 44.562 45.100 -0.008 0.000 0.986 86 G HN 0.569 nan 8.290 nan 0.000 0.494 87 R N 0.114 120.610 120.500 -0.006 0.000 2.159 87 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 87 R C 2.373 178.672 176.300 -0.001 0.000 1.131 87 R CA 1.421 57.518 56.100 -0.005 0.000 0.982 87 R CB -0.147 30.151 30.300 -0.003 0.000 0.868 87 R HN 0.718 nan 8.270 nan 0.000 0.453 88 N N 1.119 119.821 118.700 0.004 0.000 2.289 88 N HA -0.187 4.553 4.740 -0.001 0.000 0.184 88 N C 1.451 176.966 175.510 0.009 0.000 1.016 88 N CA 1.399 54.455 53.050 0.010 0.000 0.872 88 N CB -0.136 38.360 38.487 0.016 0.000 0.973 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.318 120.907 121.223 0.005 0.000 2.537 89 L HA 0.239 4.578 4.340 -0.001 0.000 0.224 89 L C 2.362 179.228 176.870 -0.007 0.000 1.065 89 L CA -0.058 54.784 54.840 0.003 0.000 0.860 89 L CB -0.069 41.993 42.059 0.005 0.000 1.086 89 L HN -0.037 nan 8.230 nan 0.000 0.482 90 L N 0.281 121.496 121.223 -0.014 0.000 2.079 90 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 90 L C 2.824 179.678 176.870 -0.026 0.000 1.081 90 L CA 2.001 56.825 54.840 -0.027 0.000 0.752 90 L CB -0.997 41.046 42.059 -0.027 0.000 0.896 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.590 110.956 114.554 -0.013 0.000 2.788 91 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 91 T C 1.821 176.518 174.700 -0.005 0.000 1.044 91 T CA 0.806 62.900 62.100 -0.009 0.000 1.139 91 T CB -0.224 68.643 68.868 -0.001 0.000 0.867 91 T HN 0.252 nan 8.240 nan 0.000 0.454 92 Q N 1.334 121.134 119.800 0.000 0.000 2.224 92 Q HA 0.123 4.463 4.340 -0.001 0.000 0.203 92 Q C 2.432 178.443 176.000 0.019 0.000 0.970 92 Q CA 1.087 56.897 55.803 0.012 0.000 0.865 92 Q CB -0.457 28.292 28.738 0.018 0.000 0.922 92 Q HN 0.908 nan 8.270 nan 0.000 0.445 93 I N -3.987 116.579 120.570 -0.007 0.000 3.793 93 I HA 0.359 4.529 4.170 -0.001 0.000 0.315 93 I C 0.809 176.881 176.117 -0.075 0.000 1.275 93 I CA 0.613 61.892 61.300 -0.035 0.000 1.214 93 I CB -0.020 37.907 38.000 -0.120 0.000 1.018 93 I HN 0.115 nan 8.210 nan 0.000 0.439 94 G N 1.382 110.159 108.800 -0.038 0.000 2.149 94 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.235 94 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.235 94 G C 0.172 175.040 174.900 -0.053 0.000 1.018 94 G CA 0.038 45.120 45.100 -0.031 0.000 0.728 94 G HN 0.579 nan 8.290 nan 0.000 0.508 95 C N 2.104 121.365 119.300 -0.064 0.000 2.514 95 C HA 0.812 5.271 4.460 -0.001 0.000 0.392 95 C C 1.144 176.112 174.990 -0.037 0.000 1.294 95 C CA 0.782 59.761 59.018 -0.064 0.000 1.957 95 C CB -0.460 27.236 27.740 -0.073 0.000 2.541 95 C HN 1.044 nan 8.230 nan 0.000 0.569 96 T N 4.452 118.987 114.554 -0.031 0.000 2.901 96 T HA 0.622 4.972 4.350 -0.001 0.000 0.293 96 T C -0.833 173.865 174.700 -0.003 0.000 1.084 96 T CA -0.818 61.273 62.100 -0.015 0.000 1.008 96 T CB 1.000 69.860 68.868 -0.014 0.000 1.170 96 T HN 0.569 nan 8.240 nan 0.000 0.509 97 L N 1.868 123.105 121.223 0.023 0.000 2.307 97 L HA 0.561 4.900 4.340 -0.001 0.000 0.282 97 L C -0.400 176.526 176.870 0.092 0.000 1.051 97 L CA -0.749 54.130 54.840 0.065 0.000 0.804 97 L CB 0.882 43.005 42.059 0.107 0.000 1.197 97 L HN 0.720 nan 8.230 nan 0.000 0.431 98 N N 3.255 122.025 118.700 0.116 0.000 2.352 98 N HA 0.719 5.459 4.740 -0.001 0.000 0.291 98 N C -1.151 174.488 175.510 0.214 0.000 1.040 98 N CA -0.506 52.595 53.050 0.084 0.000 0.864 98 N CB 1.931 40.428 38.487 0.016 0.000 1.440 98 N HN 0.414 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.935 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574