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 2pk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 1.036 120.847 119.800 0.018 0.000 2.322 2 Q HA 0.678 5.026 4.340 0.015 0.000 0.265 2 Q C -1.149 174.860 176.000 0.014 0.000 0.985 2 Q CA -0.666 55.145 55.803 0.013 0.000 0.849 2 Q CB 1.119 29.869 28.738 0.019 0.000 1.274 2 Q HN 0.414 nan 8.270 nan 0.000 0.449 3 I N 4.116 124.686 120.570 -0.000 0.000 2.382 3 I HA 0.268 4.447 4.170 0.015 0.000 0.286 3 I C 0.467 176.568 176.117 -0.026 0.000 1.002 3 I CA -0.748 60.551 61.300 -0.001 0.000 1.135 3 I CB 1.754 39.749 38.000 -0.008 0.000 1.288 3 I HN 0.716 nan 8.210 nan 0.000 0.448 4 T N 3.500 118.044 114.554 -0.017 0.000 2.788 4 T HA 0.473 4.832 4.350 0.015 0.000 0.280 4 T C 0.457 175.067 174.700 -0.150 0.000 0.984 4 T CA -0.505 61.526 62.100 -0.114 0.000 0.972 4 T CB 1.258 70.085 68.868 -0.068 0.000 1.039 4 T HN 0.493 nan 8.240 nan 0.000 0.530 5 L N -0.598 120.419 121.223 -0.343 0.000 3.066 5 L HA 0.340 4.689 4.340 0.015 0.000 0.265 5 L C 1.175 177.917 176.870 -0.214 0.000 1.232 5 L CA -0.585 54.107 54.840 -0.247 0.000 1.031 5 L CB -0.183 41.730 42.059 -0.242 0.000 1.379 5 L HN 0.761 nan 8.230 nan 0.000 0.563 6 W N 1.843 123.137 121.300 -0.010 0.000 2.374 6 W HA -0.104 4.566 4.660 0.015 0.000 0.288 6 W C 1.326 177.839 176.519 -0.011 0.000 1.218 6 W CA 0.419 57.758 57.345 -0.011 0.000 1.245 6 W CB 0.078 29.534 29.460 -0.007 0.000 1.126 6 W HN 0.121 nan 8.180 nan 0.000 0.545 7 K N -0.171 120.344 120.400 0.192 0.000 2.378 7 K HA 0.560 4.889 4.320 0.015 0.000 0.244 7 K C -0.378 176.251 176.600 0.048 0.000 1.039 7 K CA -1.089 55.261 56.287 0.105 0.000 0.863 7 K CB 0.914 33.470 32.500 0.094 0.000 1.326 7 K HN -0.270 nan 8.250 nan 0.000 0.460 8 R N 1.384 121.902 120.500 0.030 0.000 2.538 8 R HA 0.062 4.411 4.340 0.015 0.000 0.282 8 R C -1.907 174.398 176.300 0.008 0.000 1.009 8 R CA -1.130 54.976 56.100 0.009 0.000 1.063 8 R CB -0.110 30.194 30.300 0.006 0.000 0.945 8 R HN 0.464 nan 8.270 nan 0.000 0.414 9 P HA 0.054 nan 4.420 nan 0.000 0.244 9 P C -0.747 176.551 177.300 -0.003 0.000 1.769 9 P CA 0.200 63.297 63.100 -0.005 0.000 1.102 9 P CB 0.170 31.859 31.700 -0.019 0.000 1.937 10 L N 3.143 124.368 121.223 0.004 0.000 2.334 10 L HA 0.539 4.888 4.340 0.015 0.000 0.277 10 L C 0.833 177.707 176.870 0.006 0.000 1.075 10 L CA -0.813 54.029 54.840 0.004 0.000 0.804 10 L CB 1.625 43.687 42.059 0.006 0.000 1.174 10 L HN 0.128 nan 8.230 nan 0.000 0.438 11 V N -1.111 118.806 119.914 0.004 0.000 3.130 11 V HA 0.601 4.730 4.120 0.015 0.000 0.310 11 V C -0.222 175.877 176.094 0.008 0.000 1.158 11 V CA -0.673 61.632 62.300 0.008 0.000 1.029 11 V CB 1.866 33.694 31.823 0.008 0.000 1.057 11 V HN 0.644 nan 8.190 nan 0.000 0.436 12 T N 4.059 118.620 114.554 0.012 0.000 2.856 12 T HA 0.717 5.076 4.350 0.015 0.000 0.292 12 T C -0.021 174.686 174.700 0.012 0.000 0.980 12 T CA 0.090 62.196 62.100 0.009 0.000 1.091 12 T CB 0.678 69.552 68.868 0.010 0.000 0.936 12 T HN 0.987 nan 8.240 nan 0.000 0.503 13 I N -0.555 120.018 120.570 0.006 0.000 2.892 13 I HA 0.783 4.962 4.170 0.015 0.000 0.306 13 I C -0.757 175.361 176.117 0.002 0.000 1.078 13 I CA -1.363 59.941 61.300 0.007 0.000 1.032 13 I CB 2.298 40.300 38.000 0.003 0.000 1.229 13 I HN 0.361 nan 8.210 nan 0.000 0.435 14 K N 4.954 125.356 120.400 0.003 0.000 2.358 14 K HA 0.722 5.051 4.320 0.015 0.000 0.260 14 K C -1.716 174.879 176.600 -0.008 0.000 0.956 14 K CA -0.651 55.634 56.287 -0.003 0.000 0.834 14 K CB 1.868 34.367 32.500 -0.001 0.000 1.102 14 K HN 0.810 nan 8.250 nan 0.000 0.431 15 I N 2.807 123.366 120.570 -0.018 0.000 2.644 15 I HA 0.352 4.531 4.170 0.015 0.000 0.291 15 I C 0.262 176.354 176.117 -0.041 0.000 1.180 15 I CA -0.034 61.249 61.300 -0.028 0.000 1.040 15 I CB 1.819 39.800 38.000 -0.032 0.000 1.255 15 I HN 0.870 nan 8.210 nan 0.000 0.422 16 G N 4.612 113.383 108.800 -0.048 0.000 2.258 16 G HA2 -0.159 3.810 3.960 0.015 0.000 0.274 16 G HA3 -0.159 3.810 3.960 0.015 0.000 0.274 16 G C 1.048 175.923 174.900 -0.041 0.000 1.021 16 G CA 0.595 45.661 45.100 -0.057 0.000 0.798 16 G HN 2.120 nan 8.290 nan 0.000 0.507 17 G N -2.152 106.631 108.800 -0.028 0.000 2.162 17 G HA2 -0.244 3.725 3.960 0.015 0.000 0.260 17 G HA3 -0.244 3.725 3.960 0.015 0.000 0.260 17 G C 0.177 175.065 174.900 -0.020 0.000 0.976 17 G CA 1.175 46.262 45.100 -0.021 0.000 0.655 17 G HN 1.174 nan 8.290 nan 0.000 0.533 18 Q N -0.754 119.031 119.800 -0.024 0.000 2.345 18 Q HA 0.726 5.074 4.340 0.015 0.000 0.268 18 Q C -0.015 175.974 176.000 -0.017 0.000 1.054 18 Q CA -0.834 54.956 55.803 -0.022 0.000 0.835 18 Q CB 1.992 30.713 28.738 -0.029 0.000 1.339 18 Q HN 0.302 nan 8.270 nan 0.000 0.447 19 L N 2.123 123.338 121.223 -0.013 0.000 2.289 19 L HA 0.513 4.862 4.340 0.015 0.000 0.285 19 L C -0.239 176.625 176.870 -0.010 0.000 1.049 19 L CA -0.234 54.600 54.840 -0.009 0.000 0.804 19 L CB 0.811 42.867 42.059 -0.006 0.000 1.195 19 L HN 0.419 nan 8.230 nan 0.000 0.428 20 K N 1.799 122.194 120.400 -0.009 0.000 2.482 20 K HA 0.445 4.774 4.320 0.015 0.000 0.257 20 K C -1.292 175.305 176.600 -0.005 0.000 0.969 20 K CA -1.006 55.275 56.287 -0.010 0.000 0.842 20 K CB 2.607 35.099 32.500 -0.014 0.000 1.359 20 K HN 0.303 nan 8.250 nan 0.000 0.441 21 E N 0.810 121.007 120.200 -0.005 0.000 2.249 21 E HA 0.570 4.929 4.350 0.015 0.000 0.280 21 E C -1.479 175.118 176.600 -0.005 0.000 1.016 21 E CA -0.179 56.220 56.400 -0.003 0.000 0.830 21 E CB 1.527 31.227 29.700 -0.001 0.000 1.081 21 E HN 0.608 nan 8.360 nan 0.000 0.395 22 A N 3.108 125.926 122.820 -0.003 0.000 2.587 22 A HA 0.649 4.978 4.320 0.015 0.000 0.293 22 A C -1.851 175.729 177.584 -0.006 0.000 1.087 22 A CA -0.772 51.261 52.037 -0.006 0.000 0.692 22 A CB 1.073 20.069 19.000 -0.006 0.000 1.291 22 A HN 0.529 nan 8.150 nan 0.000 0.407 23 L N 1.058 122.276 121.223 -0.009 0.000 2.307 23 L HA 0.630 4.979 4.340 0.015 0.000 0.284 23 L C -0.955 175.907 176.870 -0.014 0.000 1.023 23 L CA -0.335 54.499 54.840 -0.011 0.000 0.810 23 L CB 1.012 43.063 42.059 -0.013 0.000 1.231 23 L HN 0.588 nan 8.230 nan 0.000 0.423 24 L N 4.945 126.159 121.223 -0.016 0.000 2.385 24 L HA 0.293 4.642 4.340 0.015 0.000 0.281 24 L C -0.507 176.349 176.870 -0.024 0.000 1.106 24 L CA 0.001 54.829 54.840 -0.021 0.000 0.856 24 L CB 0.281 42.326 42.059 -0.024 0.000 1.186 24 L HN 0.602 nan 8.230 nan 0.000 0.453 25 D N 1.956 122.342 120.400 -0.022 0.000 2.446 25 D HA 0.109 4.758 4.640 0.015 0.000 0.251 25 D C 1.132 177.418 176.300 -0.024 0.000 1.137 25 D CA -0.417 53.568 54.000 -0.024 0.000 0.890 25 D CB 1.423 42.209 40.800 -0.023 0.000 1.071 25 D HN 0.560 nan 8.370 nan 0.000 0.528 26 T N -0.279 114.259 114.554 -0.026 0.000 3.072 26 T HA 0.047 4.406 4.350 0.015 0.000 0.266 26 T C 1.715 176.402 174.700 -0.021 0.000 1.127 26 T CA 0.595 62.683 62.100 -0.021 0.000 1.107 26 T CB 0.079 68.934 68.868 -0.020 0.000 0.910 26 T HN 0.294 nan 8.240 nan 0.000 0.513 27 G N 0.689 109.473 108.800 -0.027 0.000 2.920 27 G HA2 0.477 4.446 3.960 0.015 0.000 0.208 27 G HA3 0.477 4.446 3.960 0.015 0.000 0.208 27 G C 0.438 175.321 174.900 -0.029 0.000 1.159 27 G CA 0.025 45.108 45.100 -0.029 0.000 0.784 27 G HN 0.811 nan 8.290 nan 0.000 0.535 28 A N 0.333 123.138 122.820 -0.024 0.000 2.288 28 A HA 0.530 4.859 4.320 0.015 0.000 0.320 28 A C 0.680 178.256 177.584 -0.014 0.000 1.217 28 A CA -0.499 51.524 52.037 -0.023 0.000 0.840 28 A CB 0.891 19.878 19.000 -0.021 0.000 1.179 28 A HN 0.039 nan 8.150 nan 0.000 0.504 29 D N 0.918 121.311 120.400 -0.011 0.000 2.178 29 D HA -0.045 4.604 4.640 0.015 0.000 0.202 29 D C 0.010 176.313 176.300 0.004 0.000 0.974 29 D CA 1.584 55.583 54.000 -0.001 0.000 0.841 29 D CB 0.291 41.093 40.800 0.003 0.000 0.953 29 D HN 0.625 nan 8.370 nan 0.000 0.478 30 D N -0.998 119.405 120.400 0.004 0.000 2.533 30 D HA 0.285 4.933 4.640 0.015 0.000 0.247 30 D C -0.450 175.855 176.300 0.009 0.000 1.056 30 D CA -0.377 53.631 54.000 0.013 0.000 1.054 30 D CB 1.614 42.427 40.800 0.021 0.000 1.400 30 D HN -0.292 nan 8.370 nan 0.000 0.533 31 T N 0.464 115.028 114.554 0.017 0.000 2.771 31 T HA 0.475 4.834 4.350 0.015 0.000 0.281 31 T C -0.636 174.075 174.700 0.019 0.000 0.982 31 T CA -0.521 61.588 62.100 0.014 0.000 0.978 31 T CB 1.235 70.113 68.868 0.016 0.000 0.930 31 T HN 0.117 nan 8.240 nan 0.000 0.447 32 V N 5.790 125.710 119.914 0.009 0.000 2.638 32 V HA 0.643 4.772 4.120 0.015 0.000 0.306 32 V C -1.596 174.499 176.094 0.001 0.000 1.052 32 V CA -0.870 61.437 62.300 0.011 0.000 0.885 32 V CB 1.373 33.200 31.823 0.006 0.000 0.999 32 V HN 0.712 nan 8.190 nan 0.000 0.424 33 I N 5.304 125.874 120.570 0.000 0.000 2.569 33 I HA 0.465 4.644 4.170 0.015 0.000 0.296 33 I C 0.445 176.552 176.117 -0.017 0.000 1.028 33 I CA -0.571 60.722 61.300 -0.012 0.000 1.082 33 I CB 2.029 40.016 38.000 -0.021 0.000 1.264 33 I HN 0.874 nan 8.210 nan 0.000 0.429 34 E N 4.578 124.765 120.200 -0.021 0.000 2.447 34 E HA 0.027 4.386 4.350 0.015 0.000 0.259 34 E C -0.548 176.032 176.600 -0.034 0.000 1.196 34 E CA -0.506 55.880 56.400 -0.024 0.000 0.995 34 E CB 0.585 30.272 29.700 -0.022 0.000 0.974 34 E HN 0.323 nan 8.360 nan 0.000 0.465 35 E N 1.242 121.421 120.200 -0.036 0.000 2.558 35 E HA 0.001 4.360 4.350 0.015 0.000 0.255 35 E C 0.140 176.707 176.600 -0.054 0.000 0.968 35 E CA 0.840 57.212 56.400 -0.047 0.000 0.939 35 E CB 0.133 29.807 29.700 -0.043 0.000 0.921 35 E HN 0.512 nan 8.360 nan 0.000 0.477 36 M N -0.871 118.684 119.600 -0.074 0.000 2.790 36 M HA 0.363 4.852 4.480 0.015 0.000 0.272 36 M C -0.970 175.255 176.300 -0.125 0.000 1.168 36 M CA -0.860 54.389 55.300 -0.086 0.000 0.829 36 M CB 1.547 34.094 32.600 -0.089 0.000 1.675 36 M HN -0.028 nan 8.290 nan 0.000 0.505 37 S N 1.668 117.298 115.700 -0.118 0.000 2.545 37 S HA 0.768 5.247 4.470 0.015 0.000 0.275 37 S C -0.632 173.825 174.600 -0.238 0.000 1.299 37 S CA -0.597 57.520 58.200 -0.140 0.000 1.048 37 S CB 0.454 63.609 63.200 -0.075 0.000 0.938 37 S HN 0.486 nan 8.310 nan 0.000 0.496 38 L N 3.700 124.683 121.223 -0.400 0.000 2.393 38 L HA 0.567 4.916 4.340 0.015 0.000 0.260 38 L C -2.198 174.513 176.870 -0.265 0.000 1.002 38 L CA -2.140 52.404 54.840 -0.494 0.000 0.818 38 L CB 2.263 43.712 42.059 -1.017 0.000 1.369 38 L HN 0.435 nan 8.230 nan 0.000 0.412 39 P HA 0.477 nan 4.420 nan 0.000 0.277 39 P C -0.103 177.308 177.300 0.185 0.000 1.240 39 P CA 0.188 63.318 63.100 0.051 0.000 0.798 39 P CB 1.541 33.258 31.700 0.029 0.000 0.979 40 G N 1.164 110.093 108.800 0.216 0.000 2.631 40 G HA2 -0.085 3.884 3.960 0.015 0.000 0.504 40 G HA3 -0.085 3.884 3.960 0.015 0.000 0.504 40 G C -0.587 174.483 174.900 0.284 0.000 1.306 40 G CA -0.697 44.537 45.100 0.223 0.000 0.897 40 G HN 0.898 nan 8.290 nan 0.000 0.520 41 R N -0.186 120.408 120.500 0.156 0.000 2.615 41 R HA 0.630 4.979 4.340 0.015 0.000 0.270 41 R C 0.267 176.583 176.300 0.027 0.000 1.081 41 R CA 0.178 56.297 56.100 0.032 0.000 1.154 41 R CB 0.904 31.165 30.300 -0.066 0.000 1.063 41 R HN 1.203 nan 8.270 nan 0.000 0.519 42 W N 0.113 121.266 121.300 -0.245 0.000 3.062 42 W HA 0.554 5.224 4.660 0.015 0.000 0.336 42 W C -1.559 174.811 176.519 -0.249 0.000 1.224 42 W CA -1.245 55.830 57.345 -0.452 0.000 1.159 42 W CB 1.038 29.892 29.460 -1.009 0.000 1.454 42 W HN 0.708 nan 8.180 nan 0.000 0.569 43 K N 1.148 121.591 120.400 0.071 0.000 2.477 43 K HA 0.609 4.937 4.320 0.015 0.000 0.255 43 K C -2.914 173.855 176.600 0.281 0.000 0.952 43 K CA -1.857 54.438 56.287 0.014 0.000 0.826 43 K CB 2.631 35.094 32.500 -0.062 0.000 1.331 43 K HN 0.012 nan 8.250 nan 0.000 0.437 44 P HA 0.135 nan 4.420 nan 0.000 0.274 44 P C -1.304 176.070 177.300 0.124 0.000 1.231 44 P CA -0.245 63.003 63.100 0.246 0.000 0.790 44 P CB 0.966 32.801 31.700 0.226 0.000 0.951 45 K N 1.700 122.162 120.400 0.104 0.000 2.546 45 K HA 0.489 4.817 4.320 0.015 0.000 0.264 45 K C -1.040 175.616 176.600 0.093 0.000 0.937 45 K CA -0.753 55.585 56.287 0.084 0.000 0.833 45 K CB 1.474 34.022 32.500 0.080 0.000 1.378 45 K HN 0.305 nan 8.250 nan 0.000 0.432 46 M N 5.044 124.711 119.600 0.110 0.000 2.268 46 M HA 0.447 4.936 4.480 0.015 0.000 0.344 46 M C -0.182 176.275 176.300 0.261 0.000 1.106 46 M CA -0.726 54.683 55.300 0.182 0.000 1.010 46 M CB 0.696 33.386 32.600 0.150 0.000 1.649 46 M HN 0.569 nan 8.290 nan 0.000 0.443 47 I N -0.458 120.256 120.570 0.241 0.000 2.608 47 I HA 1.009 5.188 4.170 0.015 0.000 0.295 47 I C -0.119 175.916 176.117 -0.136 0.000 1.049 47 I CA -0.807 60.559 61.300 0.111 0.000 1.063 47 I CB 2.369 40.386 38.000 0.027 0.000 1.248 47 I HN 0.640 nan 8.210 nan 0.000 0.424 48 G N 2.161 110.648 108.800 -0.521 0.000 2.524 48 G HA2 0.814 4.783 3.960 0.015 0.000 0.310 48 G HA3 0.814 4.783 3.960 0.015 0.000 0.310 48 G C -0.717 173.835 174.900 -0.581 0.000 1.279 48 G CA -0.473 43.907 45.100 -1.200 0.000 0.974 48 G HN 1.146 nan 8.290 nan 0.000 0.484 49 G N -0.344 108.178 108.800 -0.463 0.000 2.604 49 G HA2 0.422 4.391 3.960 0.015 0.000 0.242 49 G HA3 0.422 4.391 3.960 0.015 0.000 0.242 49 G C -0.895 173.898 174.900 -0.178 0.000 1.208 49 G CA -0.860 44.092 45.100 -0.247 0.000 0.912 49 G HN 0.712 nan 8.290 nan 0.000 0.502 50 I N 1.886 122.391 120.570 -0.110 0.000 2.618 50 I HA 0.319 4.498 4.170 0.015 0.000 0.284 50 I C 1.526 177.604 176.117 -0.065 0.000 1.146 50 I CA 2.069 63.325 61.300 -0.073 0.000 1.425 50 I CB 0.883 38.852 38.000 -0.050 0.000 1.383 50 I HN 1.296 nan 8.210 nan 0.000 0.562 51 G N 3.622 112.396 108.800 -0.043 0.000 2.213 51 G HA2 -0.054 3.915 3.960 0.015 0.000 0.236 51 G HA3 -0.054 3.915 3.960 0.015 0.000 0.236 51 G C 0.529 175.423 174.900 -0.010 0.000 0.991 51 G CA -0.202 44.885 45.100 -0.021 0.000 0.629 51 G HN 1.526 nan 8.290 nan 0.000 0.517 52 G N -1.213 107.557 108.800 -0.050 0.000 2.378 52 G HA2 0.349 4.318 3.960 0.015 0.000 0.198 52 G HA3 0.349 4.318 3.960 0.015 0.000 0.198 52 G C -0.485 174.336 174.900 -0.132 0.000 1.223 52 G CA -0.113 44.990 45.100 0.006 0.000 1.088 52 G HN 1.144 nan 8.290 nan 0.000 0.530 53 F N 0.922 120.874 119.950 0.003 0.000 2.507 53 F HA 0.821 5.356 4.527 0.013 0.000 0.327 53 F C 1.015 176.817 175.800 0.003 0.000 1.068 53 F CA -0.345 57.658 58.000 0.004 0.000 0.965 53 F CB 1.808 40.812 39.000 0.006 0.000 1.192 53 F HN 0.659 nan 8.300 nan 0.000 0.476 54 I N -0.861 119.809 120.570 0.167 0.000 2.892 54 I HA 0.581 4.760 4.170 0.015 0.000 0.306 54 I C -1.160 175.025 176.117 0.114 0.000 1.078 54 I CA -1.155 60.210 61.300 0.109 0.000 1.032 54 I CB 2.246 40.275 38.000 0.047 0.000 1.229 54 I HN 0.444 nan 8.210 nan 0.000 0.435 55 K N 3.528 123.974 120.400 0.077 0.000 2.156 55 K HA 0.702 5.031 4.320 0.015 0.000 0.271 55 K C -0.914 175.707 176.600 0.035 0.000 0.995 55 K CA -0.585 55.741 56.287 0.064 0.000 0.890 55 K CB 1.622 34.153 32.500 0.051 0.000 1.073 55 K HN 0.686 nan 8.250 nan 0.000 0.454 56 V N 0.536 120.472 119.914 0.036 0.000 3.160 56 V HA 0.618 4.747 4.120 0.015 0.000 0.310 56 V C -1.051 175.039 176.094 -0.008 0.000 1.181 56 V CA -1.299 61.004 62.300 0.006 0.000 1.047 56 V CB 1.784 33.623 31.823 0.026 0.000 1.068 56 V HN 0.770 nan 8.190 nan 0.000 0.441 57 R N 1.508 121.959 120.500 -0.082 0.000 2.346 57 R HA 0.502 4.851 4.340 0.015 0.000 0.311 57 R C -0.671 175.607 176.300 -0.035 0.000 0.983 57 R CA -0.452 55.554 56.100 -0.157 0.000 0.880 57 R CB 1.764 31.692 30.300 -0.620 0.000 1.100 57 R HN 0.892 nan 8.270 nan 0.000 0.453 58 Q N 3.404 123.210 119.800 0.011 0.000 2.340 58 Q HA 0.216 4.565 4.340 0.015 0.000 0.259 58 Q C -1.485 174.491 176.000 -0.040 0.000 0.964 58 Q CA -0.462 55.368 55.803 0.044 0.000 0.900 58 Q CB 0.754 29.532 28.738 0.066 0.000 1.228 58 Q HN 0.520 nan 8.270 nan 0.000 0.449 59 Y N 2.325 122.696 120.300 0.119 0.000 2.352 59 Y HA 0.328 4.880 4.550 0.003 0.000 0.339 59 Y C -0.183 175.763 175.900 0.078 0.000 0.992 59 Y CA -0.755 57.416 58.100 0.119 0.000 1.100 59 Y CB 1.557 40.069 38.460 0.087 0.000 1.192 59 Y HN 0.590 nan 8.280 nan 0.000 0.458 60 D N 2.101 122.623 120.400 0.203 0.000 2.268 60 D HA 0.200 4.849 4.640 0.015 0.000 0.249 60 D C -0.435 175.936 176.300 0.118 0.000 1.008 60 D CA -0.413 53.665 54.000 0.129 0.000 0.939 60 D CB 1.307 42.157 40.800 0.083 0.000 1.170 60 D HN 0.587 nan 8.370 nan 0.000 0.468 61 Q N -0.148 119.701 119.800 0.082 0.000 2.463 61 Q HA -0.161 4.188 4.340 0.015 0.000 0.299 61 Q C -0.582 175.455 176.000 0.061 0.000 1.353 61 Q CA 0.368 56.209 55.803 0.062 0.000 0.828 61 Q CB -0.900 27.871 28.738 0.055 0.000 1.157 61 Q HN 0.357 nan 8.270 nan 0.000 0.436 62 I N 1.148 121.754 120.570 0.061 0.000 2.353 62 I HA 0.344 4.523 4.170 0.015 0.000 0.293 62 I C 0.853 176.985 176.117 0.025 0.000 0.992 62 I CA -0.630 60.693 61.300 0.039 0.000 1.268 62 I CB 1.132 39.153 38.000 0.034 0.000 1.387 62 I HN 0.181 nan 8.210 nan 0.000 0.478 63 I N 6.810 127.389 120.570 0.015 0.000 2.395 63 I HA 0.347 4.526 4.170 0.015 0.000 0.289 63 I C 0.180 176.301 176.117 0.007 0.000 1.023 63 I CA -0.056 61.252 61.300 0.013 0.000 1.350 63 I CB 0.873 38.880 38.000 0.011 0.000 1.409 63 I HN 0.312 nan 8.210 nan 0.000 0.507 64 I N 5.215 125.793 120.570 0.013 0.000 2.828 64 I HA 0.386 4.565 4.170 0.015 0.000 0.302 64 I C -0.544 175.585 176.117 0.020 0.000 1.101 64 I CA -0.719 60.587 61.300 0.011 0.000 1.031 64 I CB 2.486 40.492 38.000 0.011 0.000 1.231 64 I HN 0.561 nan 8.210 nan 0.000 0.427 65 E N 4.914 125.126 120.200 0.020 0.000 2.191 65 E HA 0.601 4.960 4.350 0.015 0.000 0.263 65 E C -1.577 175.046 176.600 0.039 0.000 0.881 65 E CA -0.539 55.881 56.400 0.033 0.000 0.757 65 E CB 1.834 31.547 29.700 0.021 0.000 1.147 65 E HN 0.425 nan 8.360 nan 0.000 0.414 66 I N 4.083 124.692 120.570 0.065 0.000 2.439 66 I HA 0.196 4.375 4.170 0.015 0.000 0.283 66 I C -0.158 176.019 176.117 0.100 0.000 1.023 66 I CA -0.800 60.533 61.300 0.056 0.000 1.100 66 I CB 1.609 39.627 38.000 0.029 0.000 1.238 66 I HN 0.730 nan 8.210 nan 0.000 0.445 67 C N 5.734 125.084 119.300 0.083 0.000 4.114 67 C HA -0.175 4.294 4.460 0.015 0.000 0.300 67 C C 1.678 176.778 174.990 0.184 0.000 1.423 67 C CA 0.989 60.077 59.018 0.117 0.000 2.034 67 C CB -2.294 25.512 27.740 0.109 0.000 1.299 67 C HN 1.321 nan 8.230 nan 0.000 0.727 68 G N -0.587 108.271 108.800 0.098 0.000 2.184 68 G HA2 -0.263 3.706 3.960 0.015 0.000 0.264 68 G HA3 -0.263 3.706 3.960 0.015 0.000 0.264 68 G C -0.294 174.570 174.900 -0.061 0.000 0.975 68 G CA 0.819 45.926 45.100 0.013 0.000 0.642 68 G HN 0.931 nan 8.290 nan 0.000 0.536 69 H N 0.723 119.794 119.070 0.001 0.000 2.519 69 H HA 0.563 5.127 4.556 0.014 0.000 0.316 69 H C 0.433 175.762 175.328 0.002 0.000 1.065 69 H CA -0.363 55.686 56.048 0.002 0.000 1.264 69 H CB 0.986 30.749 29.762 0.002 0.000 1.413 69 H HN 0.218 nan 8.280 nan 0.000 0.465 70 K N 2.105 122.555 120.400 0.084 0.000 2.218 70 K HA 0.734 5.063 4.320 0.015 0.000 0.276 70 K C -0.474 176.161 176.600 0.059 0.000 1.022 70 K CA -0.585 55.734 56.287 0.054 0.000 0.946 70 K CB 1.450 33.965 32.500 0.024 0.000 1.000 70 K HN 0.664 nan 8.250 nan 0.000 0.468 71 A N 2.655 125.501 122.820 0.044 0.000 2.602 71 A HA 0.716 5.045 4.320 0.015 0.000 0.290 71 A C -1.688 175.913 177.584 0.029 0.000 1.114 71 A CA -0.766 51.293 52.037 0.037 0.000 0.683 71 A CB 1.279 20.301 19.000 0.036 0.000 1.281 71 A HN 0.736 nan 8.150 nan 0.000 0.416 72 I N -0.369 120.217 120.570 0.027 0.000 2.686 72 I HA 0.767 4.946 4.170 0.015 0.000 0.295 72 I C 0.029 176.163 176.117 0.030 0.000 1.114 72 I CA 0.202 61.519 61.300 0.027 0.000 1.038 72 I CB 2.228 40.244 38.000 0.027 0.000 1.238 72 I HN 1.363 nan 8.210 nan 0.000 0.420 73 G N 3.327 112.148 108.800 0.035 0.000 2.340 73 G HA2 0.241 4.210 3.960 0.015 0.000 0.299 73 G HA3 0.241 4.210 3.960 0.015 0.000 0.299 73 G C -1.375 173.557 174.900 0.053 0.000 1.291 73 G CA -0.601 44.523 45.100 0.039 0.000 0.841 73 G HN 0.472 nan 8.290 nan 0.000 0.500 74 T N 0.172 114.760 114.554 0.057 0.000 2.884 74 T HA 0.505 4.864 4.350 0.015 0.000 0.298 74 T C -0.124 174.623 174.700 0.079 0.000 0.998 74 T CA 0.100 62.247 62.100 0.078 0.000 1.124 74 T CB 1.213 70.122 68.868 0.068 0.000 0.931 74 T HN 0.600 nan 8.240 nan 0.000 0.531 75 V N 4.989 124.970 119.914 0.113 0.000 2.588 75 V HA 0.447 4.575 4.120 0.015 0.000 0.304 75 V C -0.222 175.962 176.094 0.151 0.000 1.042 75 V CA -0.900 61.459 62.300 0.098 0.000 0.877 75 V CB 1.690 33.550 31.823 0.063 0.000 0.996 75 V HN 0.695 nan 8.190 nan 0.000 0.425 76 L N 4.774 126.060 121.223 0.104 0.000 2.325 76 L HA 0.747 5.096 4.340 0.015 0.000 0.279 76 L C -0.649 176.273 176.870 0.087 0.000 1.054 76 L CA -0.825 54.080 54.840 0.108 0.000 0.804 76 L CB 1.750 43.848 42.059 0.065 0.000 1.200 76 L HN 0.317 nan 8.230 nan 0.000 0.436 77 V N 1.389 121.360 119.914 0.096 0.000 2.588 77 V HA 0.947 5.076 4.120 0.015 0.000 0.304 77 V C 0.267 176.359 176.094 -0.004 0.000 1.042 77 V CA -0.211 62.114 62.300 0.041 0.000 0.877 77 V CB 1.441 33.300 31.823 0.060 0.000 0.996 77 V HN 1.029 nan 8.190 nan 0.000 0.425 78 G N 4.904 113.694 108.800 -0.016 0.000 2.321 78 G HA2 0.417 4.386 3.960 0.015 0.000 0.296 78 G HA3 0.417 4.386 3.960 0.015 0.000 0.296 78 G C -3.138 171.752 174.900 -0.018 0.000 1.287 78 G CA -0.458 44.627 45.100 -0.024 0.000 0.846 78 G HN 0.403 nan 8.290 nan 0.000 0.508 79 P HA 0.194 nan 4.420 nan 0.000 0.225 79 P C 0.258 177.553 177.300 -0.008 0.000 1.768 79 P CA 0.265 63.359 63.100 -0.010 0.000 0.943 79 P CB -0.125 31.572 31.700 -0.006 0.000 1.936 80 T N 2.021 116.569 114.554 -0.010 0.000 2.907 80 T HA 0.240 4.599 4.350 0.015 0.000 0.298 80 T C -1.074 173.619 174.700 -0.012 0.000 1.017 80 T CA -1.575 60.518 62.100 -0.012 0.000 1.118 80 T CB 0.516 69.377 68.868 -0.012 0.000 0.948 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 P HA 0.134 nan 4.420 nan 0.000 0.223 81 P C -0.313 176.980 177.300 -0.012 0.000 1.151 81 P CA 0.400 63.493 63.100 -0.012 0.000 0.787 81 P CB 0.224 31.917 31.700 -0.012 0.000 0.788 82 V N 0.485 120.392 119.914 -0.013 0.000 2.760 82 V HA 0.233 4.362 4.120 0.015 0.000 0.309 82 V C -0.370 175.717 176.094 -0.013 0.000 1.077 82 V CA -1.070 61.223 62.300 -0.012 0.000 0.910 82 V CB 2.102 33.917 31.823 -0.013 0.000 1.008 82 V HN -0.111 nan 8.190 nan 0.000 0.424 83 N N 3.767 122.461 118.700 -0.012 0.000 2.468 83 N HA 0.419 5.168 4.740 0.015 0.000 0.265 83 N C -0.751 174.753 175.510 -0.011 0.000 1.199 83 N CA 0.274 53.317 53.050 -0.011 0.000 0.928 83 N CB 1.105 39.585 38.487 -0.011 0.000 1.059 83 N HN 0.545 nan 8.380 nan 0.000 0.467 84 I N 3.042 123.606 120.570 -0.010 0.000 2.466 84 I HA 0.275 4.454 4.170 0.015 0.000 0.289 84 I C -0.362 175.751 176.117 -0.008 0.000 1.026 84 I CA -0.755 60.538 61.300 -0.011 0.000 1.078 84 I CB 1.757 39.749 38.000 -0.014 0.000 1.249 84 I HN 0.164 nan 8.210 nan 0.000 0.429 85 I N 5.539 126.103 120.570 -0.009 0.000 2.304 85 I HA 0.370 4.549 4.170 0.015 0.000 0.291 85 I C 0.830 176.941 176.117 -0.010 0.000 1.018 85 I CA 0.013 61.309 61.300 -0.007 0.000 1.260 85 I CB 0.514 38.509 38.000 -0.009 0.000 1.390 85 I HN 0.597 nan 8.210 nan 0.000 0.475 86 G N 5.630 114.427 108.800 -0.005 0.000 2.531 86 G HA2 0.404 4.372 3.960 0.015 0.000 0.313 86 G HA3 0.404 4.372 3.960 0.015 0.000 0.313 86 G C 0.873 175.770 174.900 -0.005 0.000 1.238 86 G CA -0.556 44.540 45.100 -0.006 0.000 0.994 86 G HN 0.566 nan 8.290 nan 0.000 0.493 87 R N 0.111 120.607 120.500 -0.005 0.000 2.127 87 R HA -0.150 4.199 4.340 0.015 0.000 0.238 87 R C 2.382 178.682 176.300 -0.000 0.000 1.134 87 R CA 1.530 57.627 56.100 -0.004 0.000 0.975 87 R CB -0.161 30.137 30.300 -0.003 0.000 0.865 87 R HN 0.710 nan 8.270 nan 0.000 0.447 88 N N 1.116 119.819 118.700 0.005 0.000 2.272 88 N HA -0.191 4.558 4.740 0.015 0.000 0.185 88 N C 1.467 176.983 175.510 0.010 0.000 1.014 88 N CA 1.434 54.490 53.050 0.010 0.000 0.870 88 N CB -0.166 38.332 38.487 0.017 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.323 120.904 121.223 0.006 0.000 2.537 89 L HA 0.237 4.586 4.340 0.015 0.000 0.224 89 L C 2.366 179.231 176.870 -0.007 0.000 1.065 89 L CA -0.055 54.788 54.840 0.004 0.000 0.860 89 L CB -0.082 41.982 42.059 0.008 0.000 1.086 89 L HN -0.040 nan 8.230 nan 0.000 0.482 90 L N 0.221 121.436 121.223 -0.013 0.000 2.079 90 L HA -0.205 4.144 4.340 0.015 0.000 0.210 90 L C 2.816 179.670 176.870 -0.027 0.000 1.081 90 L CA 1.997 56.821 54.840 -0.027 0.000 0.752 90 L CB -1.077 40.967 42.059 -0.025 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.569 110.976 114.554 -0.014 0.000 2.788 91 T HA -0.210 4.149 4.350 0.015 0.000 0.268 91 T C 1.836 176.530 174.700 -0.009 0.000 1.044 91 T CA 0.861 62.955 62.100 -0.011 0.000 1.139 91 T CB -0.242 68.624 68.868 -0.003 0.000 0.867 91 T HN 0.250 nan 8.240 nan 0.000 0.454 92 Q N 1.342 121.140 119.800 -0.003 0.000 2.224 92 Q HA 0.124 4.473 4.340 0.015 0.000 0.203 92 Q C 2.427 178.433 176.000 0.010 0.000 0.970 92 Q CA 1.057 56.865 55.803 0.008 0.000 0.865 92 Q CB -0.457 28.291 28.738 0.017 0.000 0.922 92 Q HN 0.905 nan 8.270 nan 0.000 0.445 93 I N -3.786 116.771 120.570 -0.022 0.000 3.812 93 I HA 0.336 4.515 4.170 0.015 0.000 0.320 93 I C 0.794 176.841 176.117 -0.115 0.000 1.276 93 I CA 0.598 61.854 61.300 -0.073 0.000 1.164 93 I CB -0.222 37.681 38.000 -0.162 0.000 1.009 93 I HN 0.118 nan 8.210 nan 0.000 0.431 94 G N 1.354 110.120 108.800 -0.055 0.000 2.176 94 G HA2 -0.252 3.717 3.960 0.015 0.000 0.252 94 G HA3 -0.252 3.717 3.960 0.015 0.000 0.252 94 G C 0.126 174.988 174.900 -0.063 0.000 1.024 94 G CA 0.012 45.085 45.100 -0.044 0.000 0.755 94 G HN 0.525 nan 8.290 nan 0.000 0.507 95 C N 1.408 120.665 119.300 -0.071 0.000 2.514 95 C HA 0.758 5.226 4.460 0.015 0.000 0.392 95 C C 1.117 176.086 174.990 -0.035 0.000 1.294 95 C CA 0.587 59.567 59.018 -0.064 0.000 1.957 95 C CB -0.076 27.625 27.740 -0.064 0.000 2.541 95 C HN 0.892 nan 8.230 nan 0.000 0.569 96 T N 1.823 116.361 114.554 -0.027 0.000 2.901 96 T HA 0.692 5.051 4.350 0.015 0.000 0.293 96 T C -0.833 173.867 174.700 0.001 0.000 1.084 96 T CA -0.799 61.294 62.100 -0.011 0.000 1.008 96 T CB 0.805 69.666 68.868 -0.012 0.000 1.170 96 T HN 0.412 nan 8.240 nan 0.000 0.509 97 L N 1.792 123.029 121.223 0.024 0.000 2.312 97 L HA 0.574 4.923 4.340 0.015 0.000 0.281 97 L C -0.363 176.560 176.870 0.089 0.000 1.070 97 L CA -0.697 54.183 54.840 0.066 0.000 0.805 97 L CB 0.882 43.005 42.059 0.106 0.000 1.174 97 L HN 0.735 nan 8.230 nan 0.000 0.434 98 N N 3.025 121.797 118.700 0.121 0.000 2.336 98 N HA 0.719 5.468 4.740 0.015 0.000 0.290 98 N C -1.223 174.406 175.510 0.199 0.000 1.058 98 N CA -0.526 52.567 53.050 0.071 0.000 0.865 98 N CB 1.982 40.477 38.487 0.013 0.000 1.581 98 N HN 0.436 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.536 4.527 0.014 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574