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 3kfs_1_B 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 Q N 0.930 120.736 119.800 0.010 0.000 2.333 2 Q HA 0.690 5.062 4.340 0.053 0.000 0.268 2 Q C -1.323 174.688 176.000 0.017 0.000 1.007 2 Q CA -0.659 55.150 55.803 0.011 0.000 0.810 2 Q CB 1.097 29.848 28.738 0.020 0.000 1.264 2 Q HN 0.441 nan 8.270 nan 0.000 0.452 3 I N 4.016 124.591 120.570 0.008 0.000 2.355 3 I HA 0.277 4.479 4.170 0.053 0.000 0.288 3 I C 0.521 176.641 176.117 0.005 0.000 0.999 3 I CA -0.761 60.546 61.300 0.012 0.000 1.163 3 I CB 1.717 39.716 38.000 -0.002 0.000 1.316 3 I HN 0.691 nan 8.210 nan 0.000 0.454 4 T N 3.402 117.974 114.554 0.030 0.000 2.788 4 T HA 0.461 4.842 4.350 0.053 0.000 0.287 4 T C 0.449 175.103 174.700 -0.077 0.000 1.007 4 T CA -0.527 61.565 62.100 -0.015 0.000 1.005 4 T CB 1.345 70.288 68.868 0.126 0.000 1.012 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.385 120.673 121.223 -0.276 0.000 3.014 5 L HA 0.333 4.705 4.340 0.053 0.000 0.263 5 L C 1.066 177.781 176.870 -0.259 0.000 1.207 5 L CA -0.543 54.150 54.840 -0.244 0.000 1.017 5 L CB -0.128 41.774 42.059 -0.262 0.000 1.360 5 L HN 0.765 nan 8.230 nan 0.000 0.560 6 W N 1.654 122.947 121.300 -0.011 0.000 2.402 6 W HA -0.087 4.568 4.660 -0.009 0.000 0.286 6 W C 1.301 177.813 176.519 -0.011 0.000 1.221 6 W CA 0.350 57.688 57.345 -0.012 0.000 1.257 6 W CB 0.091 29.546 29.460 -0.009 0.000 1.120 6 W HN 0.104 nan 8.180 nan 0.000 0.551 7 K N -0.161 120.349 120.400 0.184 0.000 2.352 7 K HA 0.545 4.897 4.320 0.053 0.000 0.240 7 K C -0.208 176.417 176.600 0.042 0.000 1.017 7 K CA -1.064 55.282 56.287 0.100 0.000 0.851 7 K CB 0.909 33.465 32.500 0.093 0.000 1.261 7 K HN -0.277 nan 8.250 nan 0.000 0.451 8 R N 1.248 121.763 120.500 0.025 0.000 2.538 8 R HA 0.043 4.415 4.340 0.053 0.000 0.282 8 R C -1.898 174.405 176.300 0.006 0.000 1.009 8 R CA -1.071 55.032 56.100 0.005 0.000 1.063 8 R CB -0.172 30.130 30.300 0.003 0.000 0.945 8 R HN 0.484 nan 8.270 nan 0.000 0.414 9 P HA 0.086 nan 4.420 nan 0.000 0.231 9 P C -0.609 176.689 177.300 -0.004 0.000 1.811 9 P CA 0.113 63.210 63.100 -0.006 0.000 1.051 9 P CB 0.120 31.809 31.700 -0.018 0.000 1.951 10 L N 2.758 123.982 121.223 0.002 0.000 2.331 10 L HA 0.428 4.799 4.340 0.053 0.000 0.278 10 L C 0.925 177.798 176.870 0.004 0.000 1.106 10 L CA -0.615 54.227 54.840 0.002 0.000 0.824 10 L CB 1.319 43.381 42.059 0.005 0.000 1.142 10 L HN 0.116 nan 8.230 nan 0.000 0.443 11 V N -0.535 119.380 119.914 0.003 0.000 3.130 11 V HA 0.564 4.715 4.120 0.053 0.000 0.310 11 V C -0.075 176.024 176.094 0.008 0.000 1.158 11 V CA -0.701 61.602 62.300 0.006 0.000 1.029 11 V CB 1.913 33.738 31.823 0.002 0.000 1.057 11 V HN 0.616 nan 8.190 nan 0.000 0.436 12 T N 3.969 118.531 114.554 0.013 0.000 2.832 12 T HA 0.632 5.014 4.350 0.053 0.000 0.296 12 T C 0.033 174.743 174.700 0.016 0.000 0.968 12 T CA 0.304 62.411 62.100 0.013 0.000 1.107 12 T CB 0.219 69.097 68.868 0.016 0.000 0.916 12 T HN 0.910 nan 8.240 nan 0.000 0.517 13 I N -0.110 120.466 120.570 0.011 0.000 2.957 13 I HA 0.798 4.999 4.170 0.053 0.000 0.310 13 I C -0.612 175.510 176.117 0.008 0.000 1.063 13 I CA -1.316 59.992 61.300 0.012 0.000 1.033 13 I CB 2.193 40.197 38.000 0.007 0.000 1.230 13 I HN 0.338 nan 8.210 nan 0.000 0.447 14 K N 3.911 124.316 120.400 0.008 0.000 2.471 14 K HA 0.699 5.051 4.320 0.053 0.000 0.252 14 K C -1.884 174.713 176.600 -0.004 0.000 0.938 14 K CA -0.647 55.640 56.287 0.001 0.000 0.796 14 K CB 2.244 34.745 32.500 0.003 0.000 1.161 14 K HN 0.810 nan 8.250 nan 0.000 0.425 15 I N 2.461 123.022 120.570 -0.014 0.000 2.692 15 I HA 0.363 4.564 4.170 0.053 0.000 0.293 15 I C 0.240 176.337 176.117 -0.034 0.000 1.200 15 I CA -0.009 61.276 61.300 -0.024 0.000 1.036 15 I CB 1.894 39.876 38.000 -0.031 0.000 1.258 15 I HN 0.864 nan 8.210 nan 0.000 0.421 16 G N 4.695 113.472 108.800 -0.038 0.000 2.305 16 G HA2 -0.162 3.830 3.960 0.053 0.000 0.287 16 G HA3 -0.162 3.830 3.960 0.053 0.000 0.287 16 G C 1.014 175.898 174.900 -0.027 0.000 1.036 16 G CA 0.527 45.603 45.100 -0.040 0.000 0.887 16 G HN 2.078 nan 8.290 nan 0.000 0.505 17 G N -1.949 106.840 108.800 -0.019 0.000 2.187 17 G HA2 -0.267 3.725 3.960 0.053 0.000 0.261 17 G HA3 -0.267 3.725 3.960 0.053 0.000 0.261 17 G C 0.209 175.102 174.900 -0.013 0.000 1.000 17 G CA 1.289 46.381 45.100 -0.013 0.000 0.718 17 G HN 1.202 nan 8.290 nan 0.000 0.519 18 Q N -0.891 118.900 119.800 -0.015 0.000 2.365 18 Q HA 0.669 5.041 4.340 0.053 0.000 0.269 18 Q C 0.030 176.024 176.000 -0.011 0.000 1.061 18 Q CA -0.891 54.904 55.803 -0.013 0.000 0.816 18 Q CB 2.007 30.735 28.738 -0.018 0.000 1.325 18 Q HN 0.300 nan 8.270 nan 0.000 0.446 19 L N 2.394 123.613 121.223 -0.007 0.000 2.326 19 L HA 0.452 4.824 4.340 0.053 0.000 0.278 19 L C 0.103 176.969 176.870 -0.005 0.000 1.092 19 L CA -0.018 54.819 54.840 -0.004 0.000 0.810 19 L CB 0.427 42.485 42.059 -0.001 0.000 1.153 19 L HN 0.444 nan 8.230 nan 0.000 0.439 20 K N 2.069 122.466 120.400 -0.004 0.000 2.283 20 K HA 0.551 4.903 4.320 0.053 0.000 0.257 20 K C -1.253 175.345 176.600 -0.002 0.000 1.066 20 K CA -0.946 55.338 56.287 -0.006 0.000 0.891 20 K CB 2.350 34.844 32.500 -0.010 0.000 1.438 20 K HN 0.422 nan 8.250 nan 0.000 0.464 21 E N 0.092 120.291 120.200 -0.003 0.000 2.238 21 E HA 0.635 5.016 4.350 0.053 0.000 0.267 21 E C -1.857 174.742 176.600 -0.003 0.000 0.887 21 E CA -0.724 55.676 56.400 -0.001 0.000 0.769 21 E CB 1.959 31.659 29.700 -0.000 0.000 1.187 21 E HN 0.640 nan 8.360 nan 0.000 0.416 22 A N 3.253 126.072 122.820 -0.002 0.000 2.572 22 A HA 0.530 4.882 4.320 0.053 0.000 0.295 22 A C -1.902 175.679 177.584 -0.005 0.000 1.072 22 A CA -0.748 51.287 52.037 -0.004 0.000 0.691 22 A CB 1.318 20.316 19.000 -0.003 0.000 1.291 22 A HN 0.530 nan 8.150 nan 0.000 0.404 23 L N 1.682 122.901 121.223 -0.007 0.000 2.265 23 L HA 0.526 4.897 4.340 0.053 0.000 0.288 23 L C -0.711 176.152 176.870 -0.012 0.000 1.058 23 L CA -0.205 54.629 54.840 -0.010 0.000 0.809 23 L CB 0.525 42.577 42.059 -0.012 0.000 1.179 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.093 126.308 121.223 -0.014 0.000 2.385 24 L HA 0.260 4.632 4.340 0.053 0.000 0.281 24 L C -0.463 176.395 176.870 -0.020 0.000 1.106 24 L CA -0.012 54.817 54.840 -0.018 0.000 0.856 24 L CB 0.335 42.381 42.059 -0.022 0.000 1.186 24 L HN 0.610 nan 8.230 nan 0.000 0.453 25 D N 1.878 122.267 120.400 -0.018 0.000 2.420 25 D HA 0.098 4.770 4.640 0.053 0.000 0.255 25 D C 1.177 177.467 176.300 -0.018 0.000 1.185 25 D CA -0.410 53.578 54.000 -0.020 0.000 0.904 25 D CB 1.405 42.194 40.800 -0.019 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.200 114.343 114.554 -0.019 0.000 2.977 26 T HA -0.019 4.363 4.350 0.053 0.000 0.271 26 T C 1.680 176.371 174.700 -0.014 0.000 1.105 26 T CA 0.840 62.932 62.100 -0.014 0.000 1.116 26 T CB -0.015 68.847 68.868 -0.011 0.000 0.878 26 T HN 0.307 nan 8.240 nan 0.000 0.509 27 G N 0.531 109.319 108.800 -0.020 0.000 2.985 27 G HA2 0.513 4.505 3.960 0.053 0.000 0.209 27 G HA3 0.513 4.505 3.960 0.053 0.000 0.209 27 G C 0.374 175.261 174.900 -0.022 0.000 1.165 27 G CA 0.004 45.091 45.100 -0.022 0.000 0.776 27 G HN 0.825 nan 8.290 nan 0.000 0.541 28 A N 0.324 123.133 122.820 -0.018 0.000 2.271 28 A HA 0.547 4.899 4.320 0.053 0.000 0.317 28 A C 0.575 178.155 177.584 -0.007 0.000 1.245 28 A CA -0.514 51.514 52.037 -0.016 0.000 0.857 28 A CB 0.949 19.940 19.000 -0.014 0.000 1.175 28 A HN 0.037 nan 8.150 nan 0.000 0.512 29 D N 0.877 121.274 120.400 -0.005 0.000 2.183 29 D HA -0.019 4.652 4.640 0.053 0.000 0.203 29 D C -0.057 176.249 176.300 0.009 0.000 0.969 29 D CA 1.479 55.481 54.000 0.004 0.000 0.842 29 D CB 0.301 41.106 40.800 0.008 0.000 0.957 29 D HN 0.603 nan 8.370 nan 0.000 0.484 30 D N -0.719 119.686 120.400 0.009 0.000 2.450 30 D HA 0.289 4.960 4.640 0.053 0.000 0.238 30 D C -0.394 175.914 176.300 0.013 0.000 1.020 30 D CA -0.333 53.677 54.000 0.017 0.000 1.010 30 D CB 1.661 42.475 40.800 0.023 0.000 1.342 30 D HN -0.291 nan 8.370 nan 0.000 0.530 31 T N 0.505 115.071 114.554 0.021 0.000 2.767 31 T HA 0.488 4.870 4.350 0.053 0.000 0.284 31 T C -0.332 174.381 174.700 0.023 0.000 0.973 31 T CA -0.500 61.611 62.100 0.018 0.000 0.996 31 T CB 0.931 69.812 68.868 0.022 0.000 0.927 31 T HN 0.044 nan 8.240 nan 0.000 0.456 32 V N 5.538 125.460 119.914 0.013 0.000 2.525 32 V HA 0.533 4.685 4.120 0.053 0.000 0.299 32 V C -0.448 175.649 176.094 0.005 0.000 1.034 32 V CA -0.865 61.443 62.300 0.013 0.000 0.863 32 V CB 1.370 33.195 31.823 0.004 0.000 0.999 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 L N 3.228 124.455 121.223 0.006 0.000 2.333 33 L HA 0.609 4.981 4.340 0.053 0.000 0.269 33 L C 0.572 177.436 176.870 -0.011 0.000 1.010 33 L CA -0.899 53.938 54.840 -0.005 0.000 0.818 33 L CB 2.142 44.195 42.059 -0.011 0.000 1.306 33 L HN 0.838 nan 8.230 nan 0.000 0.430 34 E N 0.963 121.152 120.200 -0.017 0.000 2.492 34 E HA -0.026 4.356 4.350 0.053 0.000 0.266 34 E C -0.722 175.861 176.600 -0.029 0.000 1.047 34 E CA -0.566 55.821 56.400 -0.021 0.000 0.968 34 E CB 0.377 30.065 29.700 -0.021 0.000 0.960 34 E HN 0.312 nan 8.360 nan 0.000 0.452 35 E N 2.237 122.418 120.200 -0.032 0.000 2.765 35 E HA -0.090 4.292 4.350 0.053 0.000 0.256 35 E C 0.150 176.723 176.600 -0.044 0.000 0.935 35 E CA 1.063 57.438 56.400 -0.040 0.000 0.954 35 E CB -0.060 29.616 29.700 -0.040 0.000 0.908 35 E HN 0.521 nan 8.360 nan 0.000 0.500 36 M N 1.096 120.660 119.600 -0.059 0.000 2.949 36 M HA 0.425 4.937 4.480 0.053 0.000 0.270 36 M C -0.767 175.474 176.300 -0.098 0.000 1.221 36 M CA -1.120 54.136 55.300 -0.073 0.000 0.818 36 M CB 1.810 34.359 32.600 -0.085 0.000 1.635 36 M HN 0.048 nan 8.290 nan 0.000 0.492 37 N N 0.592 119.231 118.700 -0.102 0.000 2.466 37 N HA 0.839 5.611 4.740 0.053 0.000 0.294 37 N C -1.934 173.433 175.510 -0.239 0.000 1.129 37 N CA -0.296 52.690 53.050 -0.107 0.000 0.931 37 N CB 1.624 40.094 38.487 -0.028 0.000 1.193 37 N HN 0.779 nan 8.380 nan 0.000 0.500 38 L N 1.302 122.279 121.223 -0.409 0.000 2.341 38 L HA 0.591 4.962 4.340 0.053 0.000 0.254 38 L C -2.236 174.519 176.870 -0.190 0.000 1.040 38 L CA -1.879 52.692 54.840 -0.449 0.000 0.837 38 L CB 2.452 43.974 42.059 -0.895 0.000 1.425 38 L HN 0.446 nan 8.230 nan 0.000 0.414 39 P HA 0.413 nan 4.420 nan 0.000 0.277 39 P C -0.048 177.358 177.300 0.177 0.000 1.240 39 P CA 0.212 63.348 63.100 0.059 0.000 0.798 39 P CB 1.049 32.769 31.700 0.033 0.000 0.979 40 G N 1.238 110.147 108.800 0.181 0.000 2.698 40 G HA2 -0.142 3.849 3.960 0.053 0.000 0.225 40 G HA3 -0.142 3.849 3.960 0.053 0.000 0.225 40 G C -0.986 174.056 174.900 0.237 0.000 1.345 40 G CA -0.856 44.355 45.100 0.185 0.000 0.871 40 G HN 0.666 nan 8.290 nan 0.000 0.540 41 R N -0.123 120.445 120.500 0.114 0.000 2.536 41 R HA 0.603 4.974 4.340 0.053 0.000 0.279 41 R C 0.352 176.593 176.300 -0.098 0.000 1.001 41 R CA -0.340 55.738 56.100 -0.037 0.000 1.027 41 R CB 1.191 31.410 30.300 -0.134 0.000 1.096 41 R HN 0.717 nan 8.270 nan 0.000 0.502 42 W N 1.443 122.555 121.300 -0.312 0.000 2.647 42 W HA 0.541 5.234 4.660 0.055 0.000 0.353 42 W C -0.965 175.380 176.519 -0.290 0.000 1.080 42 W CA -1.045 55.951 57.345 -0.582 0.000 1.208 42 W CB 0.651 29.443 29.460 -1.113 0.000 1.396 42 W HN 0.481 nan 8.180 nan 0.000 0.573 43 K N 1.349 121.791 120.400 0.070 0.000 2.385 43 K HA 0.592 4.944 4.320 0.053 0.000 0.248 43 K C -2.846 173.946 176.600 0.320 0.000 0.955 43 K CA -1.980 54.355 56.287 0.080 0.000 0.816 43 K CB 2.220 34.708 32.500 -0.020 0.000 1.250 43 K HN 0.037 nan 8.250 nan 0.000 0.434 44 P HA 0.170 nan 4.420 nan 0.000 0.275 44 P C -1.255 176.120 177.300 0.125 0.000 1.227 44 P CA -0.231 63.028 63.100 0.265 0.000 0.781 44 P CB 1.045 32.897 31.700 0.253 0.000 0.906 45 K N 2.405 122.860 120.400 0.092 0.000 2.532 45 K HA 0.538 4.889 4.320 0.053 0.000 0.265 45 K C -1.057 175.587 176.600 0.074 0.000 0.948 45 K CA -0.775 55.555 56.287 0.072 0.000 0.842 45 K CB 1.838 34.379 32.500 0.069 0.000 1.392 45 K HN 0.419 nan 8.250 nan 0.000 0.436 46 M N 4.689 124.343 119.600 0.090 0.000 2.456 46 M HA 0.484 4.995 4.480 0.053 0.000 0.324 46 M C -0.372 176.064 176.300 0.226 0.000 1.124 46 M CA -1.011 54.379 55.300 0.149 0.000 0.959 46 M CB 1.478 34.148 32.600 0.117 0.000 1.692 46 M HN 0.531 nan 8.290 nan 0.000 0.444 47 I N -0.813 119.903 120.570 0.243 0.000 2.647 47 I HA 0.914 5.116 4.170 0.053 0.000 0.295 47 I C -0.153 175.951 176.117 -0.022 0.000 1.078 47 I CA -0.860 60.534 61.300 0.156 0.000 1.048 47 I CB 2.120 40.150 38.000 0.050 0.000 1.239 47 I HN 0.663 nan 8.210 nan 0.000 0.421 48 G N 2.295 110.890 108.800 -0.341 0.000 2.389 48 G HA2 0.750 4.742 3.960 0.053 0.000 0.328 48 G HA3 0.750 4.742 3.960 0.053 0.000 0.328 48 G C -0.479 174.132 174.900 -0.483 0.000 1.133 48 G CA -0.472 43.995 45.100 -1.054 0.000 0.891 48 G HN 1.085 nan 8.290 nan 0.000 0.485 49 G N -0.142 108.399 108.800 -0.432 0.000 3.021 49 G HA2 0.472 4.464 3.960 0.053 0.000 0.290 49 G HA3 0.472 4.464 3.960 0.053 0.000 0.290 49 G C -0.718 174.065 174.900 -0.196 0.000 1.291 49 G CA -0.882 44.077 45.100 -0.235 0.000 0.834 49 G HN 0.522 nan 8.290 nan 0.000 0.564 50 I N 1.590 122.088 120.570 -0.121 0.000 2.683 50 I HA 0.305 4.507 4.170 0.053 0.000 0.286 50 I C 1.656 177.725 176.117 -0.080 0.000 1.175 50 I CA 1.909 63.158 61.300 -0.085 0.000 1.429 50 I CB 0.107 38.071 38.000 -0.059 0.000 1.371 50 I HN 1.332 nan 8.210 nan 0.000 0.569 51 G N 4.007 112.770 108.800 -0.062 0.000 2.213 51 G HA2 -0.010 3.982 3.960 0.053 0.000 0.236 51 G HA3 -0.010 3.982 3.960 0.053 0.000 0.236 51 G C 0.594 175.473 174.900 -0.035 0.000 0.991 51 G CA 0.037 45.113 45.100 -0.040 0.000 0.629 51 G HN 1.621 nan 8.290 nan 0.000 0.517 52 G N -1.240 107.508 108.800 -0.087 0.000 2.297 52 G HA2 0.391 4.383 3.960 0.053 0.000 0.209 52 G HA3 0.391 4.383 3.960 0.053 0.000 0.209 52 G C -0.591 174.170 174.900 -0.231 0.000 1.267 52 G CA -0.153 44.907 45.100 -0.067 0.000 1.127 52 G HN 1.073 nan 8.290 nan 0.000 0.498 53 F N 0.934 120.883 119.950 -0.001 0.000 2.470 53 F HA 0.812 5.372 4.527 0.056 0.000 0.329 53 F C 1.008 176.807 175.800 -0.003 0.000 1.072 53 F CA -0.288 57.712 58.000 -0.001 0.000 0.989 53 F CB 1.813 40.814 39.000 0.001 0.000 1.193 53 F HN 0.639 nan 8.300 nan 0.000 0.481 54 I N -1.047 119.609 120.570 0.143 0.000 2.828 54 I HA 0.579 4.780 4.170 0.053 0.000 0.302 54 I C -1.348 174.826 176.117 0.095 0.000 1.101 54 I CA -1.174 60.178 61.300 0.088 0.000 1.031 54 I CB 2.263 40.281 38.000 0.029 0.000 1.231 54 I HN 0.400 nan 8.210 nan 0.000 0.427 55 K N 3.936 124.370 120.400 0.057 0.000 2.234 55 K HA 0.619 4.971 4.320 0.053 0.000 0.282 55 K C -0.639 175.962 176.600 0.002 0.000 1.039 55 K CA -0.613 55.695 56.287 0.035 0.000 0.928 55 K CB 1.805 34.316 32.500 0.019 0.000 1.039 55 K HN 0.592 nan 8.250 nan 0.000 0.470 56 V N -0.300 119.613 119.914 -0.001 0.000 3.078 56 V HA 0.545 4.697 4.120 0.053 0.000 0.311 56 V C -0.859 175.196 176.094 -0.065 0.000 1.138 56 V CA -1.391 60.889 62.300 -0.033 0.000 1.007 56 V CB 1.937 33.763 31.823 0.005 0.000 1.045 56 V HN 0.677 nan 8.190 nan 0.000 0.432 57 R N 1.738 122.153 120.500 -0.143 0.000 2.265 57 R HA 0.481 4.853 4.340 0.053 0.000 0.319 57 R C -0.511 175.749 176.300 -0.066 0.000 1.006 57 R CA -0.410 55.555 56.100 -0.225 0.000 0.880 57 R CB 1.640 31.528 30.300 -0.686 0.000 1.077 57 R HN 0.888 nan 8.270 nan 0.000 0.454 58 Q N 3.424 123.220 119.800 -0.007 0.000 2.303 58 Q HA 0.187 4.558 4.340 0.053 0.000 0.257 58 Q C -1.412 174.562 176.000 -0.043 0.000 0.941 58 Q CA -0.440 55.386 55.803 0.038 0.000 0.931 58 Q CB 0.716 29.489 28.738 0.058 0.000 1.215 58 Q HN 0.505 nan 8.270 nan 0.000 0.437 59 Y N 2.408 122.780 120.300 0.120 0.000 2.341 59 Y HA 0.303 4.884 4.550 0.053 0.000 0.337 59 Y C -0.163 175.783 175.900 0.076 0.000 1.014 59 Y CA -0.766 57.404 58.100 0.116 0.000 1.111 59 Y CB 1.423 39.943 38.460 0.100 0.000 1.194 59 Y HN 0.594 nan 8.280 nan 0.000 0.462 60 D N 2.458 122.977 120.400 0.198 0.000 2.277 60 D HA 0.171 4.843 4.640 0.053 0.000 0.250 60 D C -0.300 176.069 176.300 0.115 0.000 1.032 60 D CA -0.184 53.892 54.000 0.126 0.000 0.947 60 D CB 1.034 41.882 40.800 0.079 0.000 1.159 60 D HN 0.453 nan 8.370 nan 0.000 0.460 61 Q N 0.062 119.911 119.800 0.081 0.000 2.463 61 Q HA -0.162 4.209 4.340 0.053 0.000 0.299 61 Q C -0.659 175.377 176.000 0.060 0.000 1.353 61 Q CA 0.659 56.499 55.803 0.062 0.000 0.828 61 Q CB -1.310 27.460 28.738 0.052 0.000 1.157 61 Q HN 0.423 nan 8.270 nan 0.000 0.436 62 I N 1.000 121.606 120.570 0.059 0.000 2.392 62 I HA 0.299 4.501 4.170 0.053 0.000 0.295 62 I C 0.653 176.785 176.117 0.025 0.000 0.985 62 I CA -1.154 60.170 61.300 0.040 0.000 1.221 62 I CB 1.375 39.396 38.000 0.035 0.000 1.366 62 I HN 0.204 nan 8.210 nan 0.000 0.467 63 L N 8.028 129.259 121.223 0.014 0.000 2.371 63 L HA 0.577 4.949 4.340 0.053 0.000 0.272 63 L C -0.582 176.292 176.870 0.007 0.000 1.124 63 L CA 0.196 55.043 54.840 0.013 0.000 0.816 63 L CB 0.936 43.001 42.059 0.009 0.000 1.129 63 L HN 0.560 nan 8.230 nan 0.000 0.448 64 I N 2.943 123.521 120.570 0.013 0.000 2.841 64 I HA 0.395 4.597 4.170 0.053 0.000 0.298 64 I C -1.312 174.819 176.117 0.023 0.000 1.304 64 I CA -0.428 60.880 61.300 0.012 0.000 1.019 64 I CB 2.059 40.066 38.000 0.012 0.000 1.282 64 I HN 0.687 nan 8.210 nan 0.000 0.432 65 E N 6.827 127.041 120.200 0.024 0.000 2.171 65 E HA 0.542 4.924 4.350 0.053 0.000 0.271 65 E C -1.319 175.311 176.600 0.049 0.000 0.916 65 E CA -0.638 55.786 56.400 0.040 0.000 0.774 65 E CB 2.523 32.239 29.700 0.027 0.000 1.128 65 E HN 0.404 nan 8.360 nan 0.000 0.403 66 I N 2.448 123.065 120.570 0.079 0.000 2.382 66 I HA 0.144 4.345 4.170 0.053 0.000 0.286 66 I C -0.012 176.172 176.117 0.112 0.000 1.002 66 I CA -0.704 60.634 61.300 0.063 0.000 1.135 66 I CB 1.283 39.302 38.000 0.031 0.000 1.288 66 I HN 0.740 nan 8.210 nan 0.000 0.448 67 C N 5.384 124.737 119.300 0.087 0.000 4.056 67 C HA -0.176 4.316 4.460 0.053 0.000 0.298 67 C C 1.611 176.726 174.990 0.209 0.000 1.456 67 C CA 0.768 59.860 59.018 0.124 0.000 2.037 67 C CB -2.666 25.137 27.740 0.105 0.000 1.295 67 C HN 1.316 nan 8.230 nan 0.000 0.733 68 G N -1.588 107.290 108.800 0.130 0.000 2.175 68 G HA2 -0.224 3.768 3.960 0.053 0.000 0.244 68 G HA3 -0.224 3.768 3.960 0.053 0.000 0.244 68 G C -0.332 174.554 174.900 -0.024 0.000 0.982 68 G CA 0.490 45.615 45.100 0.042 0.000 0.641 68 G HN 0.829 nan 8.290 nan 0.000 0.527 69 H N 1.193 120.264 119.070 0.003 0.000 2.552 69 H HA 0.542 5.130 4.556 0.054 0.000 0.311 69 H C 0.507 175.836 175.328 0.003 0.000 1.071 69 H CA -0.229 55.821 56.048 0.003 0.000 1.307 69 H CB 0.867 30.631 29.762 0.004 0.000 1.416 69 H HN 0.253 nan 8.280 nan 0.000 0.464 70 K N 2.166 122.610 120.400 0.073 0.000 2.350 70 K HA 0.606 4.958 4.320 0.053 0.000 0.279 70 K C -0.410 176.223 176.600 0.056 0.000 1.027 70 K CA -0.376 55.939 56.287 0.047 0.000 0.969 70 K CB 0.986 33.497 32.500 0.017 0.000 0.954 70 K HN 0.639 nan 8.250 nan 0.000 0.474 71 A N 3.585 126.431 122.820 0.043 0.000 2.515 71 A HA 0.685 5.036 4.320 0.053 0.000 0.298 71 A C -1.063 176.539 177.584 0.029 0.000 1.059 71 A CA -0.814 51.245 52.037 0.037 0.000 0.698 71 A CB 1.065 20.087 19.000 0.037 0.000 1.289 71 A HN 0.669 nan 8.150 nan 0.000 0.404 72 I N 1.202 121.789 120.570 0.028 0.000 2.533 72 I HA 0.716 4.917 4.170 0.053 0.000 0.290 72 I C 0.502 176.638 176.117 0.032 0.000 1.056 72 I CA -0.207 61.111 61.300 0.029 0.000 1.057 72 I CB 2.361 40.376 38.000 0.026 0.000 1.240 72 I HN 1.024 nan 8.210 nan 0.000 0.423 73 G N 3.147 111.970 108.800 0.038 0.000 2.341 73 G HA2 0.281 4.273 3.960 0.053 0.000 0.299 73 G HA3 0.281 4.273 3.960 0.053 0.000 0.299 73 G C -1.351 173.583 174.900 0.058 0.000 1.274 73 G CA -0.517 44.609 45.100 0.043 0.000 0.853 73 G HN 0.335 nan 8.290 nan 0.000 0.493 74 T N 0.287 114.878 114.554 0.061 0.000 2.832 74 T HA 0.536 4.918 4.350 0.053 0.000 0.296 74 T C -0.241 174.509 174.700 0.084 0.000 0.968 74 T CA -0.005 62.144 62.100 0.082 0.000 1.107 74 T CB 1.329 70.238 68.868 0.069 0.000 0.916 74 T HN 0.569 nan 8.240 nan 0.000 0.517 75 V N 5.048 125.035 119.914 0.121 0.000 2.588 75 V HA 0.464 4.616 4.120 0.053 0.000 0.304 75 V C -0.280 175.911 176.094 0.161 0.000 1.042 75 V CA -0.908 61.456 62.300 0.106 0.000 0.877 75 V CB 1.678 33.545 31.823 0.074 0.000 0.996 75 V HN 0.701 nan 8.190 nan 0.000 0.425 76 L N 4.868 126.158 121.223 0.111 0.000 2.322 76 L HA 0.793 5.165 4.340 0.053 0.000 0.279 76 L C -0.689 176.235 176.870 0.089 0.000 1.036 76 L CA -0.867 54.038 54.840 0.108 0.000 0.807 76 L CB 1.775 43.872 42.059 0.063 0.000 1.226 76 L HN 0.309 nan 8.230 nan 0.000 0.433 77 V N 1.110 121.077 119.914 0.089 0.000 2.709 77 V HA 0.966 5.118 4.120 0.053 0.000 0.308 77 V C 0.261 176.347 176.094 -0.012 0.000 1.062 77 V CA -0.176 62.152 62.300 0.047 0.000 0.901 77 V CB 1.493 33.373 31.823 0.096 0.000 1.003 77 V HN 1.050 nan 8.190 nan 0.000 0.425 78 G N 4.776 113.562 108.800 -0.022 0.000 2.336 78 G HA2 0.363 4.355 3.960 0.053 0.000 0.286 78 G HA3 0.363 4.355 3.960 0.053 0.000 0.286 78 G C -3.132 171.752 174.900 -0.027 0.000 1.269 78 G CA -0.426 44.651 45.100 -0.038 0.000 0.873 78 G HN 0.409 nan 8.290 nan 0.000 0.494 79 P HA 0.216 nan 4.420 nan 0.000 0.228 79 P C 0.287 177.578 177.300 -0.015 0.000 1.748 79 P CA 0.297 63.386 63.100 -0.019 0.000 0.909 79 P CB -0.130 31.560 31.700 -0.016 0.000 1.882 80 T N 1.748 116.293 114.554 -0.015 0.000 2.910 80 T HA 0.284 4.666 4.350 0.053 0.000 0.293 80 T C -1.083 173.608 174.700 -0.014 0.000 1.015 80 T CA -1.672 60.419 62.100 -0.015 0.000 1.094 80 T CB 0.536 69.396 68.868 -0.014 0.000 0.968 80 T HN 0.057 nan 8.240 nan 0.000 0.521 81 P HA 0.197 nan 4.420 nan 0.000 0.235 81 P C -0.026 177.267 177.300 -0.012 0.000 1.177 81 P CA 0.249 63.342 63.100 -0.013 0.000 0.785 81 P CB 0.254 31.946 31.700 -0.013 0.000 0.885 82 V N 0.230 120.136 119.914 -0.013 0.000 2.888 82 V HA 0.395 4.546 4.120 0.053 0.000 0.309 82 V C -1.343 174.744 176.094 -0.011 0.000 1.114 82 V CA -1.101 61.192 62.300 -0.012 0.000 0.940 82 V CB 2.142 33.958 31.823 -0.012 0.000 1.021 82 V HN -0.179 nan 8.190 nan 0.000 0.426 83 N N 5.313 124.007 118.700 -0.010 0.000 2.483 83 N HA 0.409 5.181 4.740 0.053 0.000 0.264 83 N C -0.711 174.794 175.510 -0.008 0.000 1.197 83 N CA 0.415 53.460 53.050 -0.009 0.000 0.927 83 N CB 0.841 39.323 38.487 -0.009 0.000 1.065 83 N HN 0.622 nan 8.380 nan 0.000 0.461 84 I N 3.343 123.909 120.570 -0.007 0.000 2.447 84 I HA 0.264 4.466 4.170 0.053 0.000 0.287 84 I C -0.382 175.732 176.117 -0.004 0.000 1.023 84 I CA -0.745 60.550 61.300 -0.008 0.000 1.083 84 I CB 1.568 39.562 38.000 -0.011 0.000 1.245 84 I HN 0.148 nan 8.210 nan 0.000 0.434 85 I N 5.588 126.155 120.570 -0.005 0.000 2.312 85 I HA 0.384 4.586 4.170 0.053 0.000 0.291 85 I C 0.893 177.008 176.117 -0.004 0.000 1.031 85 I CA 0.054 61.352 61.300 -0.002 0.000 1.293 85 I CB 0.505 38.503 38.000 -0.004 0.000 1.403 85 I HN 0.612 nan 8.210 nan 0.000 0.484 86 G N 5.904 114.705 108.800 0.001 0.000 2.642 86 G HA2 0.414 4.406 3.960 0.053 0.000 0.291 86 G HA3 0.414 4.406 3.960 0.053 0.000 0.291 86 G C 0.882 175.783 174.900 0.001 0.000 1.345 86 G CA -0.542 44.558 45.100 -0.001 0.000 1.043 86 G HN 0.555 nan 8.290 nan 0.000 0.528 87 R N 0.226 120.727 120.500 0.001 0.000 2.096 87 R HA -0.136 4.235 4.340 0.053 0.000 0.235 87 R C 2.395 178.699 176.300 0.007 0.000 1.127 87 R CA 1.466 57.568 56.100 0.003 0.000 0.968 87 R CB -0.286 30.016 30.300 0.003 0.000 0.861 87 R HN 0.710 nan 8.270 nan 0.000 0.440 88 N N 1.514 120.221 118.700 0.011 0.000 2.192 88 N HA -0.208 4.564 4.740 0.053 0.000 0.188 88 N C 1.536 177.056 175.510 0.016 0.000 1.013 88 N CA 1.535 54.595 53.050 0.016 0.000 0.863 88 N CB -0.212 38.288 38.487 0.022 0.000 0.990 88 N HN 0.314 nan 8.380 nan 0.000 0.430 89 L N -0.150 121.082 121.223 0.014 0.000 2.357 89 L HA 0.188 4.559 4.340 0.053 0.000 0.211 89 L C 2.517 179.392 176.870 0.007 0.000 1.075 89 L CA 0.008 54.856 54.840 0.014 0.000 0.830 89 L CB -0.230 41.839 42.059 0.016 0.000 0.996 89 L HN -0.026 nan 8.230 nan 0.000 0.467 90 L N 0.285 121.508 121.223 -0.000 0.000 2.081 90 L HA -0.218 4.153 4.340 0.053 0.000 0.212 90 L C 2.809 179.675 176.870 -0.008 0.000 1.080 90 L CA 2.053 56.887 54.840 -0.010 0.000 0.754 90 L CB -1.154 40.898 42.059 -0.012 0.000 0.893 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.473 111.082 114.554 0.000 0.000 2.867 91 T HA -0.195 4.186 4.350 0.053 0.000 0.268 91 T C 1.735 176.440 174.700 0.008 0.000 1.057 91 T CA 0.877 62.979 62.100 0.003 0.000 1.136 91 T CB -0.287 68.585 68.868 0.006 0.000 0.874 91 T HN 0.407 nan 8.240 nan 0.000 0.466 92 Q N 0.999 120.807 119.800 0.013 0.000 2.291 92 Q HA 0.115 4.486 4.340 0.053 0.000 0.205 92 Q C 2.259 178.277 176.000 0.030 0.000 0.970 92 Q CA 1.164 56.980 55.803 0.022 0.000 0.876 92 Q CB -0.463 28.291 28.738 0.026 0.000 0.935 92 Q HN 0.844 nan 8.270 nan 0.000 0.455 93 I N -4.365 116.217 120.570 0.020 0.000 3.883 93 I HA 0.397 4.599 4.170 0.053 0.000 0.326 93 I C 0.826 176.940 176.117 -0.006 0.000 1.283 93 I CA 0.341 61.655 61.300 0.023 0.000 1.161 93 I CB 0.129 38.119 38.000 -0.017 0.000 1.012 93 I HN 0.095 nan 8.210 nan 0.000 0.421 94 G N 1.645 110.444 108.800 -0.003 0.000 2.198 94 G HA2 -0.314 3.678 3.960 0.053 0.000 0.257 94 G HA3 -0.314 3.678 3.960 0.053 0.000 0.257 94 G C 0.252 175.135 174.900 -0.028 0.000 1.042 94 G CA 0.132 45.228 45.100 -0.007 0.000 0.791 94 G HN 0.608 nan 8.290 nan 0.000 0.502 95 C N 2.014 121.291 119.300 -0.039 0.000 2.632 95 C HA 0.718 5.209 4.460 0.053 0.000 0.415 95 C C 1.227 176.202 174.990 -0.024 0.000 1.332 95 C CA 0.767 59.758 59.018 -0.044 0.000 1.874 95 C CB -0.685 27.026 27.740 -0.049 0.000 2.596 95 C HN 1.092 nan 8.230 nan 0.000 0.590 96 T N 4.940 119.481 114.554 -0.021 0.000 2.906 96 T HA 0.593 4.974 4.350 0.053 0.000 0.295 96 T C -0.737 173.963 174.700 0.001 0.000 1.061 96 T CA -0.817 61.277 62.100 -0.011 0.000 1.000 96 T CB 0.971 69.830 68.868 -0.016 0.000 1.103 96 T HN 0.598 nan 8.240 nan 0.000 0.486 97 L N 2.572 123.807 121.223 0.019 0.000 2.350 97 L HA 0.521 4.892 4.340 0.053 0.000 0.275 97 L C 0.302 177.208 176.870 0.060 0.000 1.099 97 L CA -0.705 54.172 54.840 0.061 0.000 0.808 97 L CB 0.606 42.730 42.059 0.108 0.000 1.149 97 L HN 0.679 nan 8.230 nan 0.000 0.442 98 N N 3.583 122.343 118.700 0.100 0.000 2.397 98 N HA 0.618 5.390 4.740 0.053 0.000 0.291 98 N C -1.220 174.396 175.510 0.177 0.000 1.065 98 N CA -0.314 52.758 53.050 0.036 0.000 0.884 98 N CB 2.691 41.183 38.487 0.008 0.000 1.551 98 N HN 0.423 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.561 4.527 0.056 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574