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 3kfp_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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.029 0.000 0.726 2 Q N 1.351 121.161 119.800 0.017 0.000 2.314 2 Q HA 0.567 4.914 4.340 0.012 0.000 0.259 2 Q C -1.124 174.890 176.000 0.024 0.000 0.951 2 Q CA -0.549 55.265 55.803 0.018 0.000 0.909 2 Q CB 0.761 29.515 28.738 0.027 0.000 1.236 2 Q HN 0.429 nan 8.270 nan 0.000 0.444 3 I N 3.534 124.114 120.570 0.018 0.000 2.412 3 I HA 0.305 4.483 4.170 0.012 0.000 0.296 3 I C 0.307 176.440 176.117 0.027 0.000 0.987 3 I CA -0.634 60.679 61.300 0.023 0.000 1.180 3 I CB 2.087 40.091 38.000 0.007 0.000 1.340 3 I HN 0.686 nan 8.210 nan 0.000 0.455 4 T N 3.386 117.972 114.554 0.053 0.000 2.936 4 T HA 0.547 4.905 4.350 0.012 0.000 0.282 4 T C 0.420 175.119 174.700 -0.002 0.000 1.003 4 T CA -0.776 61.355 62.100 0.052 0.000 1.005 4 T CB 1.690 70.669 68.868 0.185 0.000 1.097 4 T HN 0.438 nan 8.240 nan 0.000 0.532 5 L N -0.717 120.414 121.223 -0.153 0.000 2.808 5 L HA 0.306 4.653 4.340 0.012 0.000 0.246 5 L C 1.241 177.936 176.870 -0.291 0.000 1.153 5 L CA -0.453 54.258 54.840 -0.215 0.000 0.956 5 L CB -0.193 41.712 42.059 -0.256 0.000 1.270 5 L HN 0.739 nan 8.230 nan 0.000 0.528 6 W N 1.229 122.522 121.300 -0.012 0.000 2.350 6 W HA -0.131 4.537 4.660 0.013 0.000 0.289 6 W C 1.057 177.569 176.519 -0.012 0.000 1.215 6 W CA 0.725 58.063 57.345 -0.012 0.000 1.236 6 W CB -0.027 29.428 29.460 -0.008 0.000 1.130 6 W HN -0.024 nan 8.180 nan 0.000 0.541 7 K N -0.447 120.049 120.400 0.161 0.000 2.328 7 K HA 0.366 4.693 4.320 0.012 0.000 0.246 7 K C -0.045 176.573 176.600 0.031 0.000 0.955 7 K CA -1.034 55.310 56.287 0.096 0.000 0.817 7 K CB 1.578 34.139 32.500 0.101 0.000 1.208 7 K HN -0.319 nan 8.250 nan 0.000 0.432 8 R N 2.050 122.559 120.500 0.015 0.000 2.566 8 R HA -0.020 4.327 4.340 0.012 0.000 0.273 8 R C -1.902 174.397 176.300 -0.002 0.000 0.981 8 R CA -0.696 55.401 56.100 -0.005 0.000 1.091 8 R CB -0.046 30.251 30.300 -0.005 0.000 0.924 8 R HN 0.320 nan 8.270 nan 0.000 0.411 9 P HA 0.088 nan 4.420 nan 0.000 0.214 9 P C -0.683 176.613 177.300 -0.007 0.000 1.826 9 P CA 0.081 63.175 63.100 -0.010 0.000 0.977 9 P CB 0.093 31.780 31.700 -0.022 0.000 1.930 10 L N 1.934 123.156 121.223 -0.001 0.000 2.331 10 L HA 0.344 4.691 4.340 0.012 0.000 0.278 10 L C 0.880 177.751 176.870 0.002 0.000 1.106 10 L CA -0.502 54.337 54.840 -0.001 0.000 0.824 10 L CB 1.270 43.330 42.059 0.002 0.000 1.142 10 L HN 0.086 nan 8.230 nan 0.000 0.443 11 V N -0.501 119.413 119.914 0.000 0.000 3.074 11 V HA 0.586 4.713 4.120 0.012 0.000 0.314 11 V C 0.015 176.113 176.094 0.006 0.000 1.117 11 V CA -0.716 61.587 62.300 0.005 0.000 1.014 11 V CB 1.886 33.711 31.823 0.003 0.000 1.057 11 V HN 0.620 nan 8.190 nan 0.000 0.438 12 T N 4.551 119.111 114.554 0.011 0.000 2.851 12 T HA 0.575 4.933 4.350 0.012 0.000 0.298 12 T C 0.071 174.778 174.700 0.012 0.000 0.977 12 T CA 0.344 62.450 62.100 0.010 0.000 1.126 12 T CB 0.063 68.939 68.868 0.013 0.000 0.916 12 T HN 0.942 nan 8.240 nan 0.000 0.529 13 I N -0.219 120.355 120.570 0.006 0.000 2.846 13 I HA 0.767 4.944 4.170 0.012 0.000 0.307 13 I C -0.617 175.501 176.117 0.002 0.000 1.053 13 I CA -1.246 60.058 61.300 0.006 0.000 1.050 13 I CB 2.214 40.215 38.000 0.001 0.000 1.239 13 I HN 0.347 nan 8.210 nan 0.000 0.439 14 K N 5.208 125.609 120.400 0.002 0.000 2.463 14 K HA 0.697 5.024 4.320 0.012 0.000 0.255 14 K C -1.884 174.710 176.600 -0.010 0.000 0.942 14 K CA -0.677 55.607 56.287 -0.004 0.000 0.814 14 K CB 2.295 34.794 32.500 -0.002 0.000 1.122 14 K HN 0.827 nan 8.250 nan 0.000 0.425 15 I N 1.955 122.513 120.570 -0.020 0.000 2.752 15 I HA 0.344 4.521 4.170 0.012 0.000 0.295 15 I C 0.341 176.433 176.117 -0.041 0.000 1.219 15 I CA -0.004 61.277 61.300 -0.031 0.000 1.030 15 I CB 1.965 39.941 38.000 -0.040 0.000 1.259 15 I HN 0.842 nan 8.210 nan 0.000 0.423 16 G N 4.613 113.385 108.800 -0.047 0.000 2.379 16 G HA2 -0.111 3.856 3.960 0.012 0.000 0.297 16 G HA3 -0.111 3.856 3.960 0.012 0.000 0.297 16 G C 1.056 175.936 174.900 -0.034 0.000 1.004 16 G CA 0.705 45.775 45.100 -0.049 0.000 0.921 16 G HN 2.141 nan 8.290 nan 0.000 0.511 17 G N -2.186 106.599 108.800 -0.024 0.000 2.184 17 G HA2 -0.265 3.702 3.960 0.012 0.000 0.264 17 G HA3 -0.265 3.702 3.960 0.012 0.000 0.264 17 G C 0.235 175.125 174.900 -0.017 0.000 0.975 17 G CA 1.181 46.270 45.100 -0.018 0.000 0.642 17 G HN 1.124 nan 8.290 nan 0.000 0.536 18 Q N -0.665 119.123 119.800 -0.021 0.000 2.306 18 Q HA 0.724 5.072 4.340 0.012 0.000 0.265 18 Q C 0.054 176.045 176.000 -0.015 0.000 1.022 18 Q CA -0.809 54.983 55.803 -0.019 0.000 0.853 18 Q CB 1.898 30.622 28.738 -0.024 0.000 1.327 18 Q HN 0.294 nan 8.270 nan 0.000 0.449 19 L N 2.214 123.430 121.223 -0.012 0.000 2.289 19 L HA 0.511 4.858 4.340 0.012 0.000 0.285 19 L C -0.274 176.591 176.870 -0.010 0.000 1.049 19 L CA -0.191 54.644 54.840 -0.008 0.000 0.804 19 L CB 0.942 42.998 42.059 -0.005 0.000 1.195 19 L HN 0.482 nan 8.230 nan 0.000 0.428 20 K N 1.944 122.339 120.400 -0.009 0.000 2.495 20 K HA 0.507 4.834 4.320 0.012 0.000 0.268 20 K C -1.255 175.341 176.600 -0.006 0.000 1.008 20 K CA -0.874 55.407 56.287 -0.009 0.000 0.882 20 K CB 2.526 35.017 32.500 -0.014 0.000 1.443 20 K HN 0.435 nan 8.250 nan 0.000 0.447 21 E N 0.358 120.555 120.200 -0.006 0.000 2.207 21 E HA 0.673 5.031 4.350 0.012 0.000 0.270 21 E C -1.354 175.242 176.600 -0.007 0.000 0.927 21 E CA -0.909 55.488 56.400 -0.004 0.000 0.799 21 E CB 2.064 31.762 29.700 -0.003 0.000 1.172 21 E HN 0.560 nan 8.360 nan 0.000 0.404 22 A N 2.141 124.957 122.820 -0.006 0.000 2.572 22 A HA 0.492 4.820 4.320 0.012 0.000 0.295 22 A C -1.714 175.864 177.584 -0.010 0.000 1.072 22 A CA -0.704 51.328 52.037 -0.009 0.000 0.691 22 A CB 1.218 20.212 19.000 -0.009 0.000 1.291 22 A HN 0.437 nan 8.150 nan 0.000 0.404 23 L N 1.677 122.892 121.223 -0.013 0.000 2.276 23 L HA 0.458 4.806 4.340 0.012 0.000 0.286 23 L C -0.447 176.412 176.870 -0.018 0.000 1.061 23 L CA -0.260 54.570 54.840 -0.016 0.000 0.807 23 L CB 0.562 42.610 42.059 -0.019 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.062 126.274 121.223 -0.020 0.000 2.433 24 L HA 0.190 4.537 4.340 0.012 0.000 0.284 24 L C -0.351 176.504 176.870 -0.026 0.000 1.120 24 L CA 0.008 54.834 54.840 -0.023 0.000 0.879 24 L CB 0.067 42.109 42.059 -0.027 0.000 1.232 24 L HN 0.585 nan 8.230 nan 0.000 0.454 25 D N 1.990 122.375 120.400 -0.025 0.000 2.462 25 D HA 0.096 4.743 4.640 0.012 0.000 0.249 25 D C 1.299 177.583 176.300 -0.026 0.000 1.117 25 D CA -0.385 53.599 54.000 -0.028 0.000 0.900 25 D CB 1.288 42.072 40.800 -0.027 0.000 1.039 25 D HN 0.548 nan 8.370 nan 0.000 0.516 26 T N -0.395 114.143 114.554 -0.027 0.000 3.007 26 T HA -0.019 4.339 4.350 0.012 0.000 0.270 26 T C 1.723 176.409 174.700 -0.023 0.000 1.107 26 T CA 0.692 62.779 62.100 -0.022 0.000 1.118 26 T CB 0.008 68.864 68.868 -0.020 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.584 109.366 108.800 -0.030 0.000 2.920 27 G HA2 0.486 4.453 3.960 0.012 0.000 0.208 27 G HA3 0.486 4.453 3.960 0.012 0.000 0.208 27 G C 0.394 175.275 174.900 -0.032 0.000 1.159 27 G CA 0.010 45.090 45.100 -0.033 0.000 0.784 27 G HN 0.818 nan 8.290 nan 0.000 0.535 28 A N 0.425 123.229 122.820 -0.027 0.000 2.273 28 A HA 0.527 4.855 4.320 0.012 0.000 0.315 28 A C 0.651 178.226 177.584 -0.015 0.000 1.256 28 A CA -0.515 51.507 52.037 -0.025 0.000 0.851 28 A CB 0.875 19.861 19.000 -0.023 0.000 1.172 28 A HN 0.037 nan 8.150 nan 0.000 0.508 29 D N 1.023 121.416 120.400 -0.012 0.000 2.144 29 D HA -0.070 4.577 4.640 0.012 0.000 0.199 29 D C -0.027 176.275 176.300 0.004 0.000 0.984 29 D CA 1.598 55.597 54.000 -0.002 0.000 0.834 29 D CB 0.271 41.072 40.800 0.003 0.000 0.955 29 D HN 0.608 nan 8.370 nan 0.000 0.465 30 D N -0.642 119.760 120.400 0.002 0.000 2.374 30 D HA 0.271 4.919 4.640 0.012 0.000 0.239 30 D C -0.333 175.970 176.300 0.006 0.000 0.991 30 D CA -0.319 53.688 54.000 0.010 0.000 0.960 30 D CB 1.562 42.371 40.800 0.016 0.000 1.284 30 D HN -0.283 nan 8.370 nan 0.000 0.512 31 T N 0.492 115.054 114.554 0.013 0.000 2.767 31 T HA 0.436 4.793 4.350 0.012 0.000 0.284 31 T C -0.568 174.139 174.700 0.012 0.000 0.973 31 T CA -0.471 61.635 62.100 0.009 0.000 0.996 31 T CB 1.012 69.888 68.868 0.013 0.000 0.927 31 T HN 0.098 nan 8.240 nan 0.000 0.456 32 V N 6.413 126.328 119.914 0.002 0.000 2.577 32 V HA 0.653 4.780 4.120 0.012 0.000 0.303 32 V C -1.340 174.751 176.094 -0.006 0.000 1.042 32 V CA -0.752 61.549 62.300 0.002 0.000 0.872 32 V CB 1.223 33.044 31.823 -0.004 0.000 0.998 32 V HN 0.763 nan 8.190 nan 0.000 0.423 33 L N 4.638 125.857 121.223 -0.006 0.000 2.333 33 L HA 0.634 4.981 4.340 0.012 0.000 0.269 33 L C 0.341 177.198 176.870 -0.021 0.000 1.010 33 L CA -0.918 53.912 54.840 -0.016 0.000 0.818 33 L CB 2.064 44.109 42.059 -0.024 0.000 1.306 33 L HN 0.593 nan 8.230 nan 0.000 0.430 34 E N 0.650 120.836 120.200 -0.024 0.000 2.485 34 E HA -0.097 4.260 4.350 0.012 0.000 0.266 34 E C -0.363 176.217 176.600 -0.033 0.000 1.090 34 E CA 0.054 56.438 56.400 -0.026 0.000 0.987 34 E CB 0.369 30.055 29.700 -0.023 0.000 0.974 34 E HN 0.337 nan 8.360 nan 0.000 0.455 35 E N 1.980 122.160 120.200 -0.034 0.000 2.765 35 E HA -0.062 4.295 4.350 0.012 0.000 0.256 35 E C -0.603 175.971 176.600 -0.043 0.000 0.935 35 E CA 1.052 57.427 56.400 -0.041 0.000 0.954 35 E CB 0.041 29.718 29.700 -0.038 0.000 0.908 35 E HN 0.422 nan 8.360 nan 0.000 0.500 36 M N 2.721 122.289 119.600 -0.054 0.000 2.484 36 M HA 0.369 4.856 4.480 0.012 0.000 0.292 36 M C -1.328 174.921 176.300 -0.085 0.000 1.123 36 M CA -0.974 54.286 55.300 -0.066 0.000 0.910 36 M CB 1.360 33.913 32.600 -0.078 0.000 1.782 36 M HN 0.204 nan 8.290 nan 0.000 0.512 37 N N 2.728 121.388 118.700 -0.067 0.000 2.520 37 N HA 0.671 5.418 4.740 0.012 0.000 0.273 37 N C -1.829 173.591 175.510 -0.149 0.000 1.155 37 N CA 0.130 53.148 53.050 -0.053 0.000 0.967 37 N CB 0.708 39.189 38.487 -0.010 0.000 1.092 37 N HN 0.773 nan 8.380 nan 0.000 0.457 38 L N 3.134 124.213 121.223 -0.241 0.000 2.424 38 L HA 0.445 4.792 4.340 0.012 0.000 0.258 38 L C -2.209 174.571 176.870 -0.150 0.000 0.995 38 L CA -2.125 52.483 54.840 -0.388 0.000 0.821 38 L CB 2.361 43.842 42.059 -0.965 0.000 1.383 38 L HN 0.404 nan 8.230 nan 0.000 0.410 39 P HA -0.064 nan 4.420 nan 0.000 0.249 39 P C 0.724 178.147 177.300 0.205 0.000 1.140 39 P CA 1.524 64.662 63.100 0.063 0.000 0.803 39 P CB 0.124 31.848 31.700 0.040 0.000 0.745 40 G N 3.959 112.885 108.800 0.209 0.000 2.774 40 G HA2 -0.362 3.605 3.960 0.012 0.000 0.342 40 G HA3 -0.362 3.605 3.960 0.012 0.000 0.342 40 G C 0.229 175.334 174.900 0.342 0.000 1.185 40 G CA 0.394 45.628 45.100 0.222 0.000 0.956 40 G HN 0.701 nan 8.290 nan 0.000 0.561 41 R N 1.329 121.987 120.500 0.265 0.000 2.346 41 R HA 0.560 4.908 4.340 0.012 0.000 0.311 41 R C 0.152 176.481 176.300 0.049 0.000 0.983 41 R CA -0.464 55.699 56.100 0.105 0.000 0.880 41 R CB 0.579 30.889 30.300 0.017 0.000 1.100 41 R HN 0.698 nan 8.270 nan 0.000 0.453 42 W N 2.798 123.933 121.300 -0.274 0.000 2.929 42 W HA 0.573 5.226 4.660 -0.011 0.000 0.345 42 W C -1.484 174.903 176.519 -0.220 0.000 1.151 42 W CA -1.194 55.893 57.345 -0.430 0.000 1.111 42 W CB 0.635 29.605 29.460 -0.816 0.000 1.449 42 W HN 0.421 nan 8.180 nan 0.000 0.572 43 K N 1.266 121.735 120.400 0.115 0.000 2.435 43 K HA 0.548 4.876 4.320 0.012 0.000 0.251 43 K C -2.745 174.020 176.600 0.275 0.000 0.954 43 K CA -1.942 54.386 56.287 0.068 0.000 0.820 43 K CB 2.320 34.819 32.500 -0.001 0.000 1.292 43 K HN 0.020 nan 8.250 nan 0.000 0.436 44 P HA 0.070 nan 4.420 nan 0.000 0.271 44 P C -1.188 176.191 177.300 0.131 0.000 1.218 44 P CA -0.117 63.135 63.100 0.252 0.000 0.780 44 P CB 0.913 32.730 31.700 0.195 0.000 0.901 45 K N 1.763 122.225 120.400 0.103 0.000 2.556 45 K HA 0.580 4.907 4.320 0.012 0.000 0.274 45 K C -1.221 175.428 176.600 0.081 0.000 0.966 45 K CA -0.758 55.577 56.287 0.080 0.000 0.865 45 K CB 1.892 34.435 32.500 0.073 0.000 1.444 45 K HN 0.405 nan 8.250 nan 0.000 0.433 46 M N 3.872 123.533 119.600 0.103 0.000 2.535 46 M HA 0.531 5.018 4.480 0.012 0.000 0.314 46 M C -0.796 175.632 176.300 0.214 0.000 1.153 46 M CA -1.038 54.358 55.300 0.160 0.000 0.924 46 M CB 1.915 34.615 32.600 0.168 0.000 1.710 46 M HN 0.582 nan 8.290 nan 0.000 0.451 47 I N -1.006 119.687 120.570 0.204 0.000 2.730 47 I HA 0.989 5.167 4.170 0.012 0.000 0.298 47 I C -0.383 175.635 176.117 -0.166 0.000 1.089 47 I CA -0.738 60.607 61.300 0.075 0.000 1.041 47 I CB 2.175 40.173 38.000 -0.004 0.000 1.235 47 I HN 0.653 nan 8.210 nan 0.000 0.423 48 G N 1.733 110.151 108.800 -0.638 0.000 2.537 48 G HA2 0.851 4.818 3.960 0.012 0.000 0.308 48 G HA3 0.851 4.818 3.960 0.012 0.000 0.308 48 G C -0.741 173.818 174.900 -0.568 0.000 1.237 48 G CA -0.503 43.888 45.100 -1.181 0.000 0.968 48 G HN 1.107 nan 8.290 nan 0.000 0.481 49 G N -0.945 107.595 108.800 -0.435 0.000 2.793 49 G HA2 0.402 4.370 3.960 0.012 0.000 0.248 49 G HA3 0.402 4.370 3.960 0.012 0.000 0.248 49 G C -0.721 174.073 174.900 -0.177 0.000 1.198 49 G CA -0.768 44.186 45.100 -0.244 0.000 0.865 49 G HN 0.573 nan 8.290 nan 0.000 0.534 50 I N 2.334 122.837 120.570 -0.111 0.000 2.769 50 I HA 0.238 4.416 4.170 0.012 0.000 0.285 50 I C 1.619 177.698 176.117 -0.064 0.000 1.173 50 I CA 2.337 63.593 61.300 -0.074 0.000 1.389 50 I CB -0.328 37.639 38.000 -0.055 0.000 1.404 50 I HN 1.390 nan 8.210 nan 0.000 0.544 51 G N 4.104 112.876 108.800 -0.046 0.000 2.201 51 G HA2 -0.013 3.954 3.960 0.012 0.000 0.212 51 G HA3 -0.013 3.954 3.960 0.012 0.000 0.212 51 G C 0.600 175.495 174.900 -0.008 0.000 0.994 51 G CA -0.069 45.017 45.100 -0.024 0.000 0.644 51 G HN 1.499 nan 8.290 nan 0.000 0.508 52 G N -1.040 107.733 108.800 -0.045 0.000 2.418 52 G HA2 0.280 4.247 3.960 0.012 0.000 0.206 52 G HA3 0.280 4.247 3.960 0.012 0.000 0.206 52 G C -0.288 174.537 174.900 -0.125 0.000 1.202 52 G CA -0.143 44.975 45.100 0.030 0.000 1.061 52 G HN 1.126 nan 8.290 nan 0.000 0.563 53 F N 0.902 120.851 119.950 -0.002 0.000 2.523 53 F HA 0.805 5.343 4.527 0.018 0.000 0.329 53 F C 0.934 176.733 175.800 -0.003 0.000 1.061 53 F CA -0.409 57.590 58.000 -0.001 0.000 0.967 53 F CB 1.896 40.897 39.000 0.001 0.000 1.218 53 F HN 0.642 nan 8.300 nan 0.000 0.480 54 I N -0.867 119.796 120.570 0.155 0.000 2.730 54 I HA 0.529 4.706 4.170 0.012 0.000 0.298 54 I C -1.473 174.703 176.117 0.098 0.000 1.089 54 I CA -1.185 60.169 61.300 0.090 0.000 1.041 54 I CB 2.253 40.271 38.000 0.030 0.000 1.235 54 I HN 0.426 nan 8.210 nan 0.000 0.423 55 K N 4.721 125.158 120.400 0.062 0.000 2.234 55 K HA 0.646 4.973 4.320 0.012 0.000 0.282 55 K C -0.425 176.180 176.600 0.007 0.000 1.039 55 K CA -0.696 55.619 56.287 0.046 0.000 0.928 55 K CB 2.064 34.586 32.500 0.037 0.000 1.039 55 K HN 0.643 nan 8.250 nan 0.000 0.470 56 V N -0.524 119.392 119.914 0.004 0.000 3.141 56 V HA 0.576 4.704 4.120 0.012 0.000 0.312 56 V C -0.824 175.220 176.094 -0.084 0.000 1.157 56 V CA -1.458 60.818 62.300 -0.041 0.000 1.041 56 V CB 1.898 33.717 31.823 -0.007 0.000 1.071 56 V HN 0.728 nan 8.190 nan 0.000 0.441 57 R N 1.454 121.848 120.500 -0.177 0.000 2.338 57 R HA 0.499 4.846 4.340 0.012 0.000 0.317 57 R C -0.753 175.477 176.300 -0.117 0.000 0.968 57 R CA -0.466 55.459 56.100 -0.292 0.000 0.849 57 R CB 1.908 31.665 30.300 -0.906 0.000 1.128 57 R HN 0.895 nan 8.270 nan 0.000 0.448 58 Q N 3.325 123.116 119.800 -0.014 0.000 2.296 58 Q HA 0.209 4.557 4.340 0.012 0.000 0.257 58 Q C -1.444 174.549 176.000 -0.011 0.000 0.942 58 Q CA -0.369 55.459 55.803 0.041 0.000 0.939 58 Q CB 0.738 29.518 28.738 0.070 0.000 1.198 58 Q HN 0.537 nan 8.270 nan 0.000 0.429 59 Y N 2.563 122.926 120.300 0.106 0.000 2.350 59 Y HA 0.311 4.871 4.550 0.017 0.000 0.338 59 Y C -0.355 175.587 175.900 0.071 0.000 0.961 59 Y CA -0.888 57.277 58.100 0.108 0.000 1.100 59 Y CB 1.629 40.138 38.460 0.082 0.000 1.179 59 Y HN 0.601 nan 8.280 nan 0.000 0.454 60 D N 2.413 122.939 120.400 0.209 0.000 2.277 60 D HA 0.196 4.844 4.640 0.012 0.000 0.250 60 D C -0.353 176.014 176.300 0.113 0.000 1.032 60 D CA -0.466 53.612 54.000 0.130 0.000 0.947 60 D CB 1.307 42.160 40.800 0.087 0.000 1.159 60 D HN 0.589 nan 8.370 nan 0.000 0.460 61 Q N -0.344 119.503 119.800 0.078 0.000 2.435 61 Q HA -0.169 4.178 4.340 0.012 0.000 0.312 61 Q C -0.520 175.512 176.000 0.054 0.000 1.333 61 Q CA 0.436 56.275 55.803 0.059 0.000 0.883 61 Q CB -0.904 27.865 28.738 0.051 0.000 1.170 61 Q HN 0.355 nan 8.270 nan 0.000 0.443 62 I N 0.929 121.531 120.570 0.053 0.000 2.385 62 I HA 0.278 4.455 4.170 0.012 0.000 0.294 62 I C 0.289 176.416 176.117 0.016 0.000 0.988 62 I CA -0.911 60.406 61.300 0.028 0.000 1.265 62 I CB 1.215 39.225 38.000 0.017 0.000 1.388 62 I HN 0.218 nan 8.210 nan 0.000 0.480 63 L N 8.181 129.407 121.223 0.005 0.000 2.276 63 L HA 0.556 4.903 4.340 0.012 0.000 0.286 63 L C -0.585 176.284 176.870 -0.001 0.000 1.061 63 L CA 0.213 55.057 54.840 0.006 0.000 0.807 63 L CB 0.784 42.845 42.059 0.004 0.000 1.177 63 L HN 0.537 nan 8.230 nan 0.000 0.429 64 I N 3.647 124.221 120.570 0.007 0.000 2.619 64 I HA 0.431 4.608 4.170 0.012 0.000 0.292 64 I C -1.053 175.074 176.117 0.017 0.000 1.100 64 I CA -0.562 60.741 61.300 0.005 0.000 1.043 64 I CB 1.960 39.962 38.000 0.003 0.000 1.239 64 I HN 0.721 nan 8.210 nan 0.000 0.420 65 E N 6.847 127.056 120.200 0.016 0.000 2.174 65 E HA 0.516 4.873 4.350 0.012 0.000 0.282 65 E C -1.298 175.325 176.600 0.038 0.000 0.992 65 E CA -0.461 55.958 56.400 0.030 0.000 0.803 65 E CB 1.256 30.968 29.700 0.021 0.000 1.090 65 E HN 0.501 nan 8.360 nan 0.000 0.396 66 I N 4.906 125.515 120.570 0.064 0.000 2.390 66 I HA 0.161 4.338 4.170 0.012 0.000 0.283 66 I C -0.247 175.926 176.117 0.092 0.000 1.016 66 I CA -0.798 60.534 61.300 0.054 0.000 1.151 66 I CB 1.406 39.425 38.000 0.032 0.000 1.293 66 I HN 0.788 nan 8.210 nan 0.000 0.458 67 C N 5.541 124.884 119.300 0.072 0.000 4.028 67 C HA -0.190 4.278 4.460 0.012 0.000 0.300 67 C C 1.542 176.638 174.990 0.176 0.000 1.399 67 C CA 0.503 59.577 59.018 0.094 0.000 2.051 67 C CB -2.270 25.507 27.740 0.062 0.000 1.318 67 C HN 1.428 nan 8.230 nan 0.000 0.696 68 G N -0.202 108.665 108.800 0.110 0.000 2.217 68 G HA2 -0.213 3.754 3.960 0.012 0.000 0.246 68 G HA3 -0.213 3.754 3.960 0.012 0.000 0.246 68 G C -0.057 174.832 174.900 -0.019 0.000 0.990 68 G CA 0.565 45.690 45.100 0.041 0.000 0.627 68 G HN 1.146 nan 8.290 nan 0.000 0.522 69 H N 1.405 120.476 119.070 0.002 0.000 2.552 69 H HA 0.364 4.927 4.556 0.012 0.000 0.311 69 H C 0.183 175.512 175.328 0.002 0.000 1.071 69 H CA -0.337 55.712 56.048 0.002 0.000 1.307 69 H CB 0.902 30.666 29.762 0.003 0.000 1.416 69 H HN 0.243 nan 8.280 nan 0.000 0.464 70 K N 1.921 122.358 120.400 0.062 0.000 2.270 70 K HA 0.540 4.867 4.320 0.012 0.000 0.276 70 K C -0.410 176.222 176.600 0.054 0.000 1.023 70 K CA -0.365 55.948 56.287 0.043 0.000 0.955 70 K CB 1.150 33.659 32.500 0.014 0.000 0.975 70 K HN 0.597 nan 8.250 nan 0.000 0.471 71 A N 3.116 125.961 122.820 0.042 0.000 2.572 71 A HA 0.696 5.023 4.320 0.012 0.000 0.295 71 A C -1.231 176.370 177.584 0.027 0.000 1.072 71 A CA -0.785 51.273 52.037 0.036 0.000 0.691 71 A CB 1.054 20.076 19.000 0.038 0.000 1.291 71 A HN 0.654 nan 8.150 nan 0.000 0.404 72 I N 0.936 121.521 120.570 0.026 0.000 2.466 72 I HA 0.691 4.868 4.170 0.012 0.000 0.289 72 I C 0.487 176.621 176.117 0.029 0.000 1.026 72 I CA -0.146 61.169 61.300 0.026 0.000 1.078 72 I CB 2.344 40.358 38.000 0.024 0.000 1.249 72 I HN 1.015 nan 8.210 nan 0.000 0.429 73 G N 3.117 111.937 108.800 0.034 0.000 2.428 73 G HA2 0.324 4.291 3.960 0.012 0.000 0.304 73 G HA3 0.324 4.291 3.960 0.012 0.000 0.304 73 G C -1.362 173.569 174.900 0.051 0.000 1.303 73 G CA -0.476 44.648 45.100 0.039 0.000 0.825 73 G HN 0.320 nan 8.290 nan 0.000 0.484 74 T N 0.291 114.878 114.554 0.055 0.000 2.832 74 T HA 0.529 4.886 4.350 0.012 0.000 0.296 74 T C -0.283 174.462 174.700 0.075 0.000 0.968 74 T CA 0.022 62.167 62.100 0.076 0.000 1.107 74 T CB 1.273 70.181 68.868 0.066 0.000 0.916 74 T HN 0.539 nan 8.240 nan 0.000 0.517 75 V N 5.143 125.122 119.914 0.108 0.000 2.531 75 V HA 0.433 4.560 4.120 0.012 0.000 0.301 75 V C -0.227 175.953 176.094 0.143 0.000 1.034 75 V CA -0.906 61.448 62.300 0.090 0.000 0.865 75 V CB 1.681 33.532 31.823 0.047 0.000 0.995 75 V HN 0.714 nan 8.190 nan 0.000 0.424 76 L N 4.918 126.199 121.223 0.097 0.000 2.325 76 L HA 0.753 5.100 4.340 0.012 0.000 0.279 76 L C -0.642 176.272 176.870 0.073 0.000 1.054 76 L CA -0.787 54.111 54.840 0.096 0.000 0.804 76 L CB 1.694 43.784 42.059 0.052 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.183 121.141 119.914 0.074 0.000 2.638 77 V HA 0.951 5.078 4.120 0.012 0.000 0.306 77 V C 0.232 176.306 176.094 -0.034 0.000 1.052 77 V CA -0.291 62.024 62.300 0.025 0.000 0.885 77 V CB 1.503 33.360 31.823 0.057 0.000 0.999 77 V HN 1.027 nan 8.190 nan 0.000 0.424 78 G N 4.333 113.110 108.800 -0.038 0.000 2.340 78 G HA2 0.468 4.436 3.960 0.012 0.000 0.299 78 G HA3 0.468 4.436 3.960 0.012 0.000 0.299 78 G C -3.069 171.811 174.900 -0.035 0.000 1.291 78 G CA -0.463 44.608 45.100 -0.049 0.000 0.841 78 G HN 0.401 nan 8.290 nan 0.000 0.500 79 P HA 0.172 nan 4.420 nan 0.000 0.246 79 P C 0.434 177.723 177.300 -0.018 0.000 1.686 79 P CA 0.268 63.356 63.100 -0.021 0.000 0.867 79 P CB -0.273 31.418 31.700 -0.016 0.000 1.733 80 T N 2.183 116.725 114.554 -0.020 0.000 2.919 80 T HA 0.201 4.558 4.350 0.012 0.000 0.302 80 T C -1.096 173.592 174.700 -0.020 0.000 1.031 80 T CA -1.513 60.575 62.100 -0.021 0.000 1.127 80 T CB 0.525 69.379 68.868 -0.022 0.000 0.952 80 T HN 0.089 nan 8.240 nan 0.000 0.540 81 P HA 0.149 nan 4.420 nan 0.000 0.240 81 P C -0.253 177.037 177.300 -0.017 0.000 1.190 81 P CA 0.244 63.333 63.100 -0.017 0.000 0.781 81 P CB 0.012 31.702 31.700 -0.017 0.000 0.931 82 V N -3.139 116.764 119.914 -0.019 0.000 2.888 82 V HA 0.503 4.630 4.120 0.012 0.000 0.309 82 V C -0.685 175.398 176.094 -0.018 0.000 1.114 82 V CA -1.363 60.926 62.300 -0.017 0.000 0.940 82 V CB 1.653 33.465 31.823 -0.018 0.000 1.021 82 V HN -0.220 nan 8.190 nan 0.000 0.426 83 N N 2.745 121.435 118.700 -0.016 0.000 2.497 83 N HA 0.562 5.309 4.740 0.012 0.000 0.268 83 N C -0.786 174.715 175.510 -0.016 0.000 1.171 83 N CA 0.205 53.245 53.050 -0.016 0.000 0.948 83 N CB 1.273 39.751 38.487 -0.015 0.000 1.069 83 N HN 0.753 nan 8.380 nan 0.000 0.460 84 I N 2.948 123.509 120.570 -0.015 0.000 2.498 84 I HA 0.294 4.471 4.170 0.012 0.000 0.290 84 I C -0.438 175.671 176.117 -0.012 0.000 1.032 84 I CA -0.740 60.550 61.300 -0.016 0.000 1.073 84 I CB 1.868 39.856 38.000 -0.019 0.000 1.251 84 I HN 0.161 nan 8.210 nan 0.000 0.426 85 I N 5.485 126.047 120.570 -0.012 0.000 2.306 85 I HA 0.367 4.544 4.170 0.012 0.000 0.288 85 I C 0.819 176.929 176.117 -0.011 0.000 1.036 85 I CA -0.062 61.233 61.300 -0.009 0.000 1.221 85 I CB 0.478 38.472 38.000 -0.010 0.000 1.385 85 I HN 0.603 nan 8.210 nan 0.000 0.472 86 G N 5.641 114.437 108.800 -0.007 0.000 2.537 86 G HA2 0.359 4.326 3.960 0.012 0.000 0.297 86 G HA3 0.359 4.326 3.960 0.012 0.000 0.297 86 G C 0.879 175.777 174.900 -0.004 0.000 1.310 86 G CA -0.517 44.578 45.100 -0.007 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N -0.426 120.071 120.500 -0.004 0.000 2.152 87 R HA -0.144 4.203 4.340 0.012 0.000 0.232 87 R C 2.383 178.685 176.300 0.003 0.000 1.117 87 R CA 1.504 57.603 56.100 -0.002 0.000 0.981 87 R CB -0.384 29.915 30.300 -0.001 0.000 0.870 87 R HN 0.805 nan 8.270 nan 0.000 0.451 88 N N 0.783 119.488 118.700 0.007 0.000 2.091 88 N HA -0.216 4.531 4.740 0.012 0.000 0.193 88 N C 1.542 177.060 175.510 0.013 0.000 1.021 88 N CA 1.465 54.523 53.050 0.013 0.000 0.862 88 N CB -0.294 38.204 38.487 0.019 0.000 1.018 88 N HN 0.201 nan 8.380 nan 0.000 0.429 89 L N -0.595 120.634 121.223 0.010 0.000 2.408 89 L HA 0.186 4.534 4.340 0.012 0.000 0.215 89 L C 2.222 179.093 176.870 0.001 0.000 1.081 89 L CA 0.058 54.904 54.840 0.010 0.000 0.840 89 L CB -0.207 41.858 42.059 0.010 0.000 1.002 89 L HN 0.216 nan 8.230 nan 0.000 0.468 90 L N 0.151 121.370 121.223 -0.006 0.000 2.083 90 L HA -0.199 4.149 4.340 0.012 0.000 0.209 90 L C 2.863 179.724 176.870 -0.015 0.000 1.083 90 L CA 1.969 56.798 54.840 -0.018 0.000 0.752 90 L CB -0.939 41.109 42.059 -0.018 0.000 0.899 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.104 111.447 114.554 -0.004 0.000 2.684 91 T HA -0.293 4.064 4.350 0.012 0.000 0.267 91 T C 1.784 176.487 174.700 0.005 0.000 1.036 91 T CA 1.264 63.364 62.100 0.001 0.000 1.148 91 T CB -0.439 68.432 68.868 0.005 0.000 0.863 91 T HN 0.351 nan 8.240 nan 0.000 0.436 92 Q N 0.912 120.719 119.800 0.011 0.000 2.226 92 Q HA 0.014 4.361 4.340 0.012 0.000 0.204 92 Q C 2.414 178.433 176.000 0.031 0.000 0.975 92 Q CA 1.501 57.317 55.803 0.022 0.000 0.866 92 Q CB -0.453 28.300 28.738 0.026 0.000 0.915 92 Q HN 0.882 nan 8.270 nan 0.000 0.440 93 I N -4.654 115.924 120.570 0.014 0.000 3.793 93 I HA 0.318 4.495 4.170 0.012 0.000 0.315 93 I C 0.970 177.069 176.117 -0.030 0.000 1.275 93 I CA 0.631 61.933 61.300 0.004 0.000 1.214 93 I CB 0.136 38.097 38.000 -0.066 0.000 1.018 93 I HN 0.127 nan 8.210 nan 0.000 0.439 94 G N 1.339 110.130 108.800 -0.014 0.000 2.137 94 G HA2 -0.291 3.676 3.960 0.012 0.000 0.237 94 G HA3 -0.291 3.676 3.960 0.012 0.000 0.237 94 G C 0.258 175.138 174.900 -0.033 0.000 1.002 94 G CA 0.031 45.124 45.100 -0.012 0.000 0.702 94 G HN 0.555 nan 8.290 nan 0.000 0.515 95 C N 2.338 121.610 119.300 -0.046 0.000 2.629 95 C HA 0.693 5.160 4.460 0.012 0.000 0.410 95 C C 1.271 176.247 174.990 -0.023 0.000 1.339 95 C CA 0.871 59.860 59.018 -0.047 0.000 1.810 95 C CB -0.758 26.949 27.740 -0.056 0.000 2.549 95 C HN 0.993 nan 8.230 nan 0.000 0.589 96 T N 4.665 119.209 114.554 -0.016 0.000 2.916 96 T HA 0.615 4.972 4.350 0.012 0.000 0.292 96 T C -0.791 173.916 174.700 0.012 0.000 1.055 96 T CA -0.821 61.278 62.100 -0.001 0.000 1.009 96 T CB 1.054 69.921 68.868 -0.002 0.000 1.118 96 T HN 0.557 nan 8.240 nan 0.000 0.497 97 L N 2.420 123.663 121.223 0.034 0.000 2.289 97 L HA 0.516 4.863 4.340 0.012 0.000 0.285 97 L C 0.060 176.990 176.870 0.100 0.000 1.049 97 L CA -0.759 54.125 54.840 0.073 0.000 0.804 97 L CB 0.827 42.946 42.059 0.100 0.000 1.195 97 L HN 0.668 nan 8.230 nan 0.000 0.428 98 N N 4.353 123.126 118.700 0.122 0.000 2.295 98 N HA 0.627 5.375 4.740 0.012 0.000 0.293 98 N C -1.122 174.510 175.510 0.203 0.000 1.040 98 N CA -0.318 52.781 53.050 0.082 0.000 0.840 98 N CB 2.691 41.194 38.487 0.026 0.000 1.468 98 N HN 0.415 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574