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 1cpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.811 120.617 119.800 0.010 0.000 2.325 2 Q HA 0.671 5.069 4.340 0.097 0.000 0.270 2 Q C -1.245 174.765 176.000 0.017 0.000 1.020 2 Q CA -0.628 55.181 55.803 0.011 0.000 0.785 2 Q CB 1.246 29.997 28.738 0.020 0.000 1.259 2 Q HN 0.396 nan 8.270 nan 0.000 0.452 3 I N 3.677 124.251 120.570 0.006 0.000 2.389 3 I HA 0.309 4.538 4.170 0.097 0.000 0.288 3 I C 0.419 176.532 176.117 -0.006 0.000 0.999 3 I CA -0.710 60.595 61.300 0.009 0.000 1.129 3 I CB 1.880 39.877 38.000 -0.005 0.000 1.288 3 I HN 0.658 nan 8.210 nan 0.000 0.444 4 T N 3.471 118.035 114.554 0.017 0.000 2.816 4 T HA 0.473 4.882 4.350 0.097 0.000 0.282 4 T C 0.410 175.021 174.700 -0.147 0.000 0.993 4 T CA -0.618 61.450 62.100 -0.053 0.000 0.994 4 T CB 1.241 70.170 68.868 0.101 0.000 1.025 4 T HN 0.459 nan 8.240 nan 0.000 0.529 5 L N -0.064 120.924 121.223 -0.391 0.000 3.017 5 L HA 0.331 4.729 4.340 0.097 0.000 0.255 5 L C 0.853 177.519 176.870 -0.340 0.000 1.247 5 L CA -0.544 54.100 54.840 -0.326 0.000 1.038 5 L CB -0.315 41.564 42.059 -0.300 0.000 1.380 5 L HN 0.764 nan 8.230 nan 0.000 0.548 6 W N 0.409 121.703 121.300 -0.010 0.000 2.519 6 W HA 0.008 4.727 4.660 0.098 0.000 0.266 6 W C 0.935 177.448 176.519 -0.010 0.000 1.253 6 W CA 0.056 57.395 57.345 -0.010 0.000 1.274 6 W CB 0.068 29.524 29.460 -0.007 0.000 1.114 6 W HN 0.218 nan 8.180 nan 0.000 0.596 7 Q N -0.481 119.411 119.800 0.153 0.000 2.484 7 Q HA 0.403 4.801 4.340 0.097 0.000 0.285 7 Q C -0.301 175.717 176.000 0.030 0.000 1.097 7 Q CA -1.236 54.621 55.803 0.089 0.000 0.802 7 Q CB 1.648 30.441 28.738 0.091 0.000 1.444 7 Q HN -0.155 nan 8.270 nan 0.000 0.429 8 R N 2.177 122.688 120.500 0.017 0.000 2.538 8 R HA 0.061 4.460 4.340 0.097 0.000 0.282 8 R C -1.939 174.360 176.300 -0.002 0.000 1.009 8 R CA -0.942 55.157 56.100 -0.003 0.000 1.063 8 R CB -0.083 30.216 30.300 -0.002 0.000 0.945 8 R HN 0.335 nan 8.270 nan 0.000 0.414 9 P HA 0.044 nan 4.420 nan 0.000 0.241 9 P C -0.665 176.630 177.300 -0.008 0.000 1.760 9 P CA 0.255 63.348 63.100 -0.012 0.000 1.081 9 P CB 0.054 31.738 31.700 -0.026 0.000 1.975 10 L N 2.910 124.132 121.223 -0.001 0.000 2.292 10 L HA 0.427 4.825 4.340 0.097 0.000 0.284 10 L C 0.861 177.732 176.870 0.002 0.000 1.065 10 L CA -0.734 54.105 54.840 -0.001 0.000 0.806 10 L CB 1.500 43.559 42.059 0.001 0.000 1.175 10 L HN 0.106 nan 8.230 nan 0.000 0.431 11 V N -0.574 119.340 119.914 0.001 0.000 3.102 11 V HA 0.613 4.792 4.120 0.097 0.000 0.312 11 V C -0.057 176.040 176.094 0.005 0.000 1.135 11 V CA -0.673 61.630 62.300 0.005 0.000 1.022 11 V CB 1.884 33.709 31.823 0.004 0.000 1.056 11 V HN 0.618 nan 8.190 nan 0.000 0.436 12 T N 4.034 118.594 114.554 0.009 0.000 2.856 12 T HA 0.691 5.100 4.350 0.097 0.000 0.292 12 T C -0.009 174.697 174.700 0.010 0.000 0.980 12 T CA 0.181 62.286 62.100 0.007 0.000 1.091 12 T CB 0.627 69.500 68.868 0.009 0.000 0.936 12 T HN 0.991 nan 8.240 nan 0.000 0.503 13 I N -0.256 120.316 120.570 0.005 0.000 3.002 13 I HA 0.770 4.998 4.170 0.097 0.000 0.310 13 I C -0.698 175.419 176.117 0.001 0.000 1.087 13 I CA -1.447 59.856 61.300 0.006 0.000 1.017 13 I CB 2.241 40.242 38.000 0.002 0.000 1.226 13 I HN 0.313 nan 8.210 nan 0.000 0.443 14 R N 3.744 124.245 120.500 0.001 0.000 2.480 14 R HA 0.767 5.165 4.340 0.097 0.000 0.306 14 R C -1.478 174.815 176.300 -0.011 0.000 0.958 14 R CA -0.799 55.298 56.100 -0.006 0.000 0.861 14 R CB 2.424 32.722 30.300 -0.002 0.000 1.171 14 R HN 0.795 nan 8.270 nan 0.000 0.445 15 I N 0.274 120.831 120.570 -0.021 0.000 2.680 15 I HA 0.300 4.528 4.170 0.097 0.000 0.291 15 I C 0.470 176.562 176.117 -0.043 0.000 1.244 15 I CA 0.125 61.406 61.300 -0.031 0.000 1.042 15 I CB 2.052 40.028 38.000 -0.039 0.000 1.277 15 I HN 0.823 nan 8.210 nan 0.000 0.423 16 G N 4.413 113.185 108.800 -0.046 0.000 2.203 16 G HA2 -0.145 3.873 3.960 0.097 0.000 0.263 16 G HA3 -0.145 3.873 3.960 0.097 0.000 0.263 16 G C 1.109 175.989 174.900 -0.034 0.000 1.012 16 G CA 0.751 45.821 45.100 -0.050 0.000 0.749 16 G HN 2.158 nan 8.290 nan 0.000 0.512 17 G N -2.202 106.583 108.800 -0.025 0.000 2.225 17 G HA2 -0.269 3.750 3.960 0.097 0.000 0.254 17 G HA3 -0.269 3.750 3.960 0.097 0.000 0.254 17 G C 0.386 175.275 174.900 -0.018 0.000 0.988 17 G CA 1.056 46.145 45.100 -0.018 0.000 0.625 17 G HN 1.008 nan 8.290 nan 0.000 0.527 18 Q N -0.540 119.246 119.800 -0.023 0.000 2.221 18 Q HA 0.678 5.076 4.340 0.097 0.000 0.242 18 Q C -0.615 175.374 176.000 -0.018 0.000 0.940 18 Q CA -0.568 55.222 55.803 -0.021 0.000 0.896 18 Q CB 1.852 30.573 28.738 -0.028 0.000 1.226 18 Q HN 0.238 nan 8.270 nan 0.000 0.463 19 L N 1.775 122.990 121.223 -0.014 0.000 2.307 19 L HA 0.403 4.801 4.340 0.097 0.000 0.284 19 L C -0.489 176.374 176.870 -0.012 0.000 1.023 19 L CA 0.176 55.010 54.840 -0.010 0.000 0.810 19 L CB 1.141 43.196 42.059 -0.006 0.000 1.231 19 L HN 0.409 nan 8.230 nan 0.000 0.423 20 K N 2.267 122.661 120.400 -0.010 0.000 2.495 20 K HA 0.494 4.872 4.320 0.097 0.000 0.268 20 K C -1.366 175.229 176.600 -0.007 0.000 1.008 20 K CA -1.046 55.234 56.287 -0.011 0.000 0.882 20 K CB 2.407 34.897 32.500 -0.017 0.000 1.443 20 K HN 0.278 nan 8.250 nan 0.000 0.447 21 E N 0.670 120.866 120.200 -0.008 0.000 2.151 21 E HA 0.559 4.968 4.350 0.097 0.000 0.275 21 E C -1.668 174.928 176.600 -0.007 0.000 0.936 21 E CA -0.374 56.023 56.400 -0.005 0.000 0.777 21 E CB 1.637 31.335 29.700 -0.004 0.000 1.108 21 E HN 0.651 nan 8.360 nan 0.000 0.401 22 A N 3.466 126.282 122.820 -0.006 0.000 2.498 22 A HA 0.627 5.005 4.320 0.097 0.000 0.298 22 A C -1.729 175.849 177.584 -0.009 0.000 1.075 22 A CA -0.773 51.258 52.037 -0.009 0.000 0.714 22 A CB 1.077 20.072 19.000 -0.009 0.000 1.299 22 A HN 0.553 nan 8.150 nan 0.000 0.407 23 L N 1.569 122.784 121.223 -0.012 0.000 2.276 23 L HA 0.470 4.868 4.340 0.097 0.000 0.286 23 L C -0.519 176.340 176.870 -0.018 0.000 1.061 23 L CA -0.192 54.639 54.840 -0.015 0.000 0.807 23 L CB 0.608 42.656 42.059 -0.018 0.000 1.177 23 L HN 0.587 nan 8.230 nan 0.000 0.429 24 L N 5.020 126.231 121.223 -0.020 0.000 2.385 24 L HA 0.232 4.630 4.340 0.097 0.000 0.281 24 L C -0.377 176.477 176.870 -0.026 0.000 1.106 24 L CA -0.012 54.815 54.840 -0.023 0.000 0.856 24 L CB 0.246 42.289 42.059 -0.027 0.000 1.186 24 L HN 0.570 nan 8.230 nan 0.000 0.453 25 D N 1.974 122.359 120.400 -0.024 0.000 2.446 25 D HA 0.109 4.807 4.640 0.097 0.000 0.251 25 D C 1.180 177.464 176.300 -0.025 0.000 1.137 25 D CA -0.386 53.597 54.000 -0.027 0.000 0.890 25 D CB 1.437 42.221 40.800 -0.026 0.000 1.071 25 D HN 0.564 nan 8.370 nan 0.000 0.528 26 T N -0.263 114.274 114.554 -0.027 0.000 3.072 26 T HA 0.037 4.445 4.350 0.097 0.000 0.266 26 T C 1.579 176.265 174.700 -0.023 0.000 1.127 26 T CA 0.573 62.660 62.100 -0.022 0.000 1.107 26 T CB 0.127 68.982 68.868 -0.022 0.000 0.910 26 T HN 0.298 nan 8.240 nan 0.000 0.513 27 G N 0.406 109.189 108.800 -0.028 0.000 3.189 27 G HA2 0.557 4.575 3.960 0.097 0.000 0.225 27 G HA3 0.557 4.575 3.960 0.097 0.000 0.225 27 G C 0.293 175.175 174.900 -0.030 0.000 1.159 27 G CA -0.024 45.059 45.100 -0.030 0.000 0.763 27 G HN 0.790 nan 8.290 nan 0.000 0.549 28 A N 0.196 123.000 122.820 -0.027 0.000 2.303 28 A HA 0.572 4.950 4.320 0.097 0.000 0.320 28 A C 0.478 178.051 177.584 -0.018 0.000 1.192 28 A CA -0.525 51.496 52.037 -0.027 0.000 0.821 28 A CB 1.118 20.102 19.000 -0.026 0.000 1.188 28 A HN 0.025 nan 8.150 nan 0.000 0.492 29 D N 0.753 121.143 120.400 -0.016 0.000 2.194 29 D HA -0.008 4.690 4.640 0.097 0.000 0.204 29 D C -0.071 176.229 176.300 -0.001 0.000 0.964 29 D CA 1.366 55.362 54.000 -0.006 0.000 0.846 29 D CB 0.297 41.095 40.800 -0.002 0.000 0.962 29 D HN 0.611 nan 8.370 nan 0.000 0.490 30 D N -0.355 120.043 120.400 -0.004 0.000 2.392 30 D HA 0.263 4.962 4.640 0.097 0.000 0.246 30 D C -0.282 176.019 176.300 0.001 0.000 1.013 30 D CA -0.299 53.703 54.000 0.004 0.000 0.993 30 D CB 1.497 42.301 40.800 0.008 0.000 1.219 30 D HN -0.278 nan 8.370 nan 0.000 0.538 31 T N 0.577 115.137 114.554 0.010 0.000 2.749 31 T HA 0.453 4.862 4.350 0.097 0.000 0.287 31 T C -0.218 174.488 174.700 0.011 0.000 0.970 31 T CA -0.488 61.617 62.100 0.008 0.000 0.980 31 T CB 0.786 69.662 68.868 0.013 0.000 0.924 31 T HN 0.041 nan 8.240 nan 0.000 0.456 32 V N 5.538 125.452 119.914 0.001 0.000 2.525 32 V HA 0.517 4.695 4.120 0.097 0.000 0.299 32 V C -0.400 175.691 176.094 -0.006 0.000 1.034 32 V CA -0.892 61.408 62.300 0.000 0.000 0.863 32 V CB 1.573 33.390 31.823 -0.010 0.000 0.999 32 V HN 0.730 nan 8.190 nan 0.000 0.423 33 L N 2.867 124.087 121.223 -0.005 0.000 2.334 33 L HA 0.605 5.003 4.340 0.097 0.000 0.273 33 L C 0.371 177.228 176.870 -0.020 0.000 1.013 33 L CA -0.791 54.040 54.840 -0.015 0.000 0.816 33 L CB 2.091 44.138 42.059 -0.021 0.000 1.278 33 L HN 0.586 nan 8.230 nan 0.000 0.431 34 E N 1.062 121.247 120.200 -0.025 0.000 2.422 34 E HA -0.002 4.406 4.350 0.097 0.000 0.260 34 E C -0.284 176.295 176.600 -0.035 0.000 1.108 34 E CA -0.279 56.105 56.400 -0.028 0.000 0.943 34 E CB 0.470 30.155 29.700 -0.025 0.000 0.961 34 E HN 0.312 nan 8.360 nan 0.000 0.443 35 E N 2.294 122.470 120.200 -0.040 0.000 2.558 35 E HA -0.064 4.344 4.350 0.097 0.000 0.255 35 E C -0.276 176.293 176.600 -0.051 0.000 0.968 35 E CA 0.904 57.274 56.400 -0.051 0.000 0.939 35 E CB 0.117 29.785 29.700 -0.053 0.000 0.921 35 E HN 0.406 nan 8.360 nan 0.000 0.477 36 M N 1.565 121.128 119.600 -0.063 0.000 2.682 36 M HA 0.405 4.943 4.480 0.097 0.000 0.272 36 M C -1.363 174.883 176.300 -0.090 0.000 1.232 36 M CA -0.892 54.367 55.300 -0.070 0.000 0.849 36 M CB 1.534 34.089 32.600 -0.076 0.000 1.695 36 M HN -0.025 nan 8.290 nan 0.000 0.481 37 N N 1.069 119.719 118.700 -0.083 0.000 2.426 37 N HA 0.696 5.495 4.740 0.097 0.000 0.275 37 N C -1.553 173.857 175.510 -0.167 0.000 1.019 37 N CA -0.503 52.498 53.050 -0.081 0.000 0.941 37 N CB 1.633 40.106 38.487 -0.023 0.000 1.123 37 N HN 0.426 nan 8.380 nan 0.000 0.486 38 L N 3.019 124.044 121.223 -0.330 0.000 2.342 38 L HA 0.620 5.018 4.340 0.097 0.000 0.271 38 L C -1.963 174.767 176.870 -0.233 0.000 1.008 38 L CA -2.035 52.529 54.840 -0.460 0.000 0.818 38 L CB 1.866 43.328 42.059 -0.995 0.000 1.296 38 L HN 0.355 nan 8.230 nan 0.000 0.427 39 P HA 0.297 nan 4.420 nan 0.000 0.272 39 P C -0.093 177.291 177.300 0.141 0.000 1.223 39 P CA 0.269 63.389 63.100 0.033 0.000 0.784 39 P CB 1.092 32.800 31.700 0.013 0.000 0.923 40 G N -0.835 108.084 108.800 0.198 0.000 2.662 40 G HA2 0.284 4.302 3.960 0.097 0.000 0.686 40 G HA3 0.284 4.302 3.960 0.097 0.000 0.686 40 G C -0.322 174.779 174.900 0.335 0.000 1.271 40 G CA -0.289 44.952 45.100 0.236 0.000 0.816 40 G HN 0.694 nan 8.290 nan 0.000 0.608 41 K N 0.462 120.965 120.400 0.172 0.000 2.180 41 K HA 0.700 5.078 4.320 0.097 0.000 0.251 41 K C 0.618 177.221 176.600 0.004 0.000 1.014 41 K CA 0.910 57.215 56.287 0.030 0.000 0.913 41 K CB 0.489 32.939 32.500 -0.083 0.000 1.008 41 K HN 1.933 nan 8.250 nan 0.000 0.490 42 W N -2.507 118.635 121.300 -0.262 0.000 3.083 42 W HA 0.726 5.436 4.660 0.083 0.000 0.333 42 W C -0.504 175.861 176.519 -0.256 0.000 1.217 42 W CA -0.759 56.289 57.345 -0.496 0.000 1.170 42 W CB 0.541 29.419 29.460 -0.970 0.000 1.437 42 W HN 0.850 nan 8.180 nan 0.000 0.557 43 K N 1.651 122.093 120.400 0.070 0.000 2.324 43 K HA 0.693 5.071 4.320 0.097 0.000 0.253 43 K C -3.102 173.631 176.600 0.221 0.000 0.932 43 K CA -1.690 54.606 56.287 0.015 0.000 0.799 43 K CB 1.172 33.659 32.500 -0.022 0.000 1.154 43 K HN 0.281 nan 8.250 nan 0.000 0.425 44 P HA 0.408 nan 4.420 nan 0.000 0.271 44 P C -0.416 176.961 177.300 0.129 0.000 1.216 44 P CA -0.032 63.218 63.100 0.250 0.000 0.771 44 P CB 1.044 32.861 31.700 0.195 0.000 0.864 45 K N 1.929 122.396 120.400 0.113 0.000 2.509 45 K HA 0.800 5.178 4.320 0.097 0.000 0.266 45 K C -1.088 175.567 176.600 0.091 0.000 0.987 45 K CA -0.664 55.675 56.287 0.086 0.000 0.868 45 K CB 1.494 34.039 32.500 0.075 0.000 1.421 45 K HN 0.465 nan 8.250 nan 0.000 0.444 46 M N 1.903 121.568 119.600 0.110 0.000 2.395 46 M HA 0.679 5.218 4.480 0.097 0.000 0.307 46 M C -0.691 175.737 176.300 0.213 0.000 1.091 46 M CA -1.035 54.364 55.300 0.166 0.000 0.919 46 M CB 1.596 34.308 32.600 0.187 0.000 1.662 46 M HN 0.784 nan 8.290 nan 0.000 0.440 47 I N -0.886 119.784 120.570 0.166 0.000 2.828 47 I HA 1.001 5.229 4.170 0.097 0.000 0.302 47 I C -0.342 175.600 176.117 -0.292 0.000 1.101 47 I CA -0.888 60.429 61.300 0.029 0.000 1.031 47 I CB 2.256 40.241 38.000 -0.024 0.000 1.231 47 I HN 0.655 nan 8.210 nan 0.000 0.427 48 G N 1.501 109.910 108.800 -0.652 0.000 2.400 48 G HA2 0.732 4.750 3.960 0.097 0.000 0.333 48 G HA3 0.732 4.750 3.960 0.097 0.000 0.333 48 G C -0.562 174.043 174.900 -0.491 0.000 1.143 48 G CA -0.498 43.936 45.100 -1.111 0.000 0.914 48 G HN 1.082 nan 8.290 nan 0.000 0.480 49 G N -0.244 108.323 108.800 -0.389 0.000 3.243 49 G HA2 0.423 4.441 3.960 0.097 0.000 0.248 49 G HA3 0.423 4.441 3.960 0.097 0.000 0.248 49 G C 0.509 175.312 174.900 -0.162 0.000 1.267 49 G CA -0.420 44.556 45.100 -0.207 0.000 0.906 49 G HN 0.543 nan 8.290 nan 0.000 0.592 50 I N 0.523 121.033 120.570 -0.100 0.000 2.394 50 I HA 0.123 4.352 4.170 0.097 0.000 0.251 50 I C 2.321 178.407 176.117 -0.052 0.000 1.136 50 I CA 1.946 63.206 61.300 -0.067 0.000 1.425 50 I CB -0.030 37.941 38.000 -0.048 0.000 1.079 50 I HN 0.447 nan 8.210 nan 0.000 0.425 51 G N -0.779 107.989 108.800 -0.053 0.000 3.088 51 G HA2 0.529 4.547 3.960 0.097 0.000 0.217 51 G HA3 0.529 4.547 3.960 0.097 0.000 0.217 51 G C 0.656 175.548 174.900 -0.013 0.000 1.159 51 G CA 0.402 45.486 45.100 -0.027 0.000 0.760 51 G HN 0.768 nan 8.290 nan 0.000 0.550 52 G N -0.828 107.941 108.800 -0.051 0.000 2.293 52 G HA2 0.187 4.205 3.960 0.097 0.000 0.282 52 G HA3 0.187 4.205 3.960 0.097 0.000 0.282 52 G C -1.282 173.537 174.900 -0.134 0.000 1.299 52 G CA -1.142 43.963 45.100 0.008 0.000 1.018 52 G HN 0.109 nan 8.290 nan 0.000 0.478 53 F N 0.988 120.938 119.950 0.000 0.000 2.397 53 F HA 0.786 5.319 4.527 0.010 0.000 0.331 53 F C 1.145 176.946 175.800 0.001 0.000 1.090 53 F CA -0.300 57.701 58.000 0.001 0.000 1.065 53 F CB 1.599 40.602 39.000 0.003 0.000 1.184 53 F HN 0.608 nan 8.300 nan 0.000 0.499 54 I N -0.977 119.663 120.570 0.118 0.000 3.042 54 I HA 0.586 4.815 4.170 0.097 0.000 0.310 54 I C -1.226 174.946 176.117 0.091 0.000 1.117 54 I CA -1.185 60.161 61.300 0.076 0.000 1.003 54 I CB 2.343 40.352 38.000 0.015 0.000 1.228 54 I HN 0.342 nan 8.210 nan 0.000 0.443 55 K N 2.775 123.212 120.400 0.062 0.000 2.156 55 K HA 0.677 5.055 4.320 0.097 0.000 0.271 55 K C -0.770 175.843 176.600 0.022 0.000 0.995 55 K CA -0.642 55.679 56.287 0.056 0.000 0.890 55 K CB 2.201 34.731 32.500 0.050 0.000 1.073 55 K HN 0.609 nan 8.250 nan 0.000 0.454 56 V N -0.136 119.792 119.914 0.024 0.000 3.141 56 V HA 0.604 4.782 4.120 0.097 0.000 0.312 56 V C -0.838 175.239 176.094 -0.028 0.000 1.157 56 V CA -1.329 60.963 62.300 -0.013 0.000 1.041 56 V CB 1.931 33.759 31.823 0.008 0.000 1.071 56 V HN 0.691 nan 8.190 nan 0.000 0.441 57 R N 1.341 121.775 120.500 -0.111 0.000 2.338 57 R HA 0.529 4.928 4.340 0.097 0.000 0.317 57 R C -0.773 175.487 176.300 -0.067 0.000 0.968 57 R CA -0.465 55.524 56.100 -0.184 0.000 0.849 57 R CB 1.921 31.797 30.300 -0.707 0.000 1.128 57 R HN 0.894 nan 8.270 nan 0.000 0.448 58 Q N 3.346 123.145 119.800 -0.002 0.000 2.314 58 Q HA 0.232 4.630 4.340 0.097 0.000 0.259 58 Q C -1.490 174.472 176.000 -0.063 0.000 0.951 58 Q CA -0.516 55.298 55.803 0.019 0.000 0.909 58 Q CB 0.829 29.599 28.738 0.054 0.000 1.236 58 Q HN 0.538 nan 8.270 nan 0.000 0.444 59 Y N 2.486 122.853 120.300 0.113 0.000 2.335 59 Y HA 0.315 4.925 4.550 0.100 0.000 0.338 59 Y C -0.203 175.739 175.900 0.070 0.000 0.977 59 Y CA -0.792 57.372 58.100 0.107 0.000 1.114 59 Y CB 1.477 39.988 38.460 0.084 0.000 1.182 59 Y HN 0.592 nan 8.280 nan 0.000 0.463 60 D N 2.018 122.537 120.400 0.198 0.000 2.277 60 D HA 0.127 4.826 4.640 0.097 0.000 0.250 60 D C -0.132 176.235 176.300 0.111 0.000 1.032 60 D CA -0.362 53.712 54.000 0.123 0.000 0.947 60 D CB 1.289 42.138 40.800 0.081 0.000 1.159 60 D HN 0.587 nan 8.370 nan 0.000 0.460 61 Q N 0.030 119.876 119.800 0.077 0.000 2.435 61 Q HA -0.179 4.220 4.340 0.097 0.000 0.312 61 Q C -0.684 175.351 176.000 0.057 0.000 1.333 61 Q CA 0.320 56.158 55.803 0.059 0.000 0.883 61 Q CB -0.541 28.228 28.738 0.050 0.000 1.170 61 Q HN 0.357 nan 8.270 nan 0.000 0.443 62 I N 1.259 121.864 120.570 0.059 0.000 2.342 62 I HA 0.276 4.504 4.170 0.097 0.000 0.291 62 I C -1.973 174.157 176.117 0.021 0.000 1.010 62 I CA -2.167 59.154 61.300 0.036 0.000 1.308 62 I CB 0.764 38.780 38.000 0.026 0.000 1.400 62 I HN -0.040 nan 8.210 nan 0.000 0.488 63 P HA 0.268 nan 4.420 nan 0.000 0.276 63 P C -0.855 176.448 177.300 0.005 0.000 1.230 63 P CA -0.113 62.994 63.100 0.011 0.000 0.776 63 P CB 0.995 32.699 31.700 0.008 0.000 0.888 64 V N 2.484 122.404 119.914 0.010 0.000 2.733 64 V HA 0.321 4.499 4.120 0.097 0.000 0.306 64 V C -0.246 175.859 176.094 0.018 0.000 1.084 64 V CA -0.651 61.654 62.300 0.008 0.000 0.905 64 V CB 2.113 33.941 31.823 0.008 0.000 1.010 64 V HN 0.469 nan 8.190 nan 0.000 0.424 65 E N 4.281 124.492 120.200 0.017 0.000 2.092 65 E HA 0.642 5.050 4.350 0.097 0.000 0.271 65 E C -1.091 175.531 176.600 0.038 0.000 0.919 65 E CA -0.378 56.040 56.400 0.029 0.000 0.760 65 E CB 1.090 30.801 29.700 0.018 0.000 1.106 65 E HN 0.632 nan 8.360 nan 0.000 0.408 69 H N 1.629 120.700 119.070 0.001 0.000 2.548 69 H HA 0.572 5.186 4.556 0.097 0.000 0.331 69 H C 0.324 175.653 175.328 0.001 0.000 1.093 69 H CA 0.407 56.456 56.048 0.002 0.000 1.367 69 H CB 1.447 31.210 29.762 0.002 0.000 1.455 69 H HN 0.404 nan 8.280 nan 0.000 0.519 70 K N 1.430 121.874 120.400 0.075 0.000 2.174 70 K HA 0.710 5.088 4.320 0.097 0.000 0.275 70 K C -0.465 176.168 176.600 0.054 0.000 1.015 70 K CA -0.225 56.090 56.287 0.047 0.000 0.933 70 K CB 1.270 33.780 32.500 0.017 0.000 1.025 70 K HN 0.794 nan 8.250 nan 0.000 0.463 71 A N 1.004 123.848 122.820 0.040 0.000 2.572 71 A HA 0.846 5.224 4.320 0.097 0.000 0.295 71 A C -1.233 176.367 177.584 0.026 0.000 1.072 71 A CA -0.593 51.464 52.037 0.034 0.000 0.691 71 A CB 1.107 20.127 19.000 0.033 0.000 1.291 71 A HN 0.714 nan 8.150 nan 0.000 0.404 72 I N 1.593 122.179 120.570 0.026 0.000 2.531 72 I HA 0.601 4.829 4.170 0.097 0.000 0.283 72 I C 0.405 176.540 176.117 0.029 0.000 1.083 72 I CA -0.031 61.284 61.300 0.026 0.000 1.071 72 I CB 1.971 39.985 38.000 0.024 0.000 1.210 72 I HN 0.945 nan 8.210 nan 0.000 0.450 73 G N 3.095 111.916 108.800 0.034 0.000 2.706 73 G HA2 0.463 4.482 3.960 0.097 0.000 0.307 73 G HA3 0.463 4.482 3.960 0.097 0.000 0.307 73 G C -1.151 173.780 174.900 0.052 0.000 1.307 73 G CA -0.416 44.707 45.100 0.039 0.000 0.790 73 G HN 0.236 nan 8.290 nan 0.000 0.503 74 T N 0.337 114.924 114.554 0.055 0.000 2.884 74 T HA 0.502 4.911 4.350 0.097 0.000 0.298 74 T C -0.312 174.433 174.700 0.075 0.000 0.998 74 T CA 0.068 62.212 62.100 0.074 0.000 1.124 74 T CB 1.303 70.209 68.868 0.064 0.000 0.931 74 T HN 0.444 nan 8.240 nan 0.000 0.531 75 V N 4.893 124.873 119.914 0.110 0.000 2.531 75 V HA 0.438 4.616 4.120 0.097 0.000 0.301 75 V C -0.281 175.902 176.094 0.149 0.000 1.034 75 V CA -0.890 61.469 62.300 0.098 0.000 0.865 75 V CB 1.695 33.559 31.823 0.067 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 4.796 126.077 121.223 0.098 0.000 2.322 76 L HA 0.717 5.116 4.340 0.097 0.000 0.279 76 L C -0.646 176.269 176.870 0.075 0.000 1.036 76 L CA -0.840 54.055 54.840 0.092 0.000 0.807 76 L CB 1.894 43.982 42.059 0.048 0.000 1.226 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 V N 1.770 121.727 119.914 0.073 0.000 2.444 77 V HA 0.910 5.088 4.120 0.097 0.000 0.294 77 V C 0.260 176.337 176.094 -0.029 0.000 1.022 77 V CA -0.208 62.108 62.300 0.026 0.000 0.850 77 V CB 1.402 33.264 31.823 0.064 0.000 0.992 77 V HN 0.992 nan 8.190 nan 0.000 0.426 78 G N 5.161 113.941 108.800 -0.032 0.000 2.488 78 G HA2 0.511 4.529 3.960 0.097 0.000 0.301 78 G HA3 0.511 4.529 3.960 0.097 0.000 0.301 78 G C -3.249 171.632 174.900 -0.032 0.000 1.339 78 G CA -0.720 44.355 45.100 -0.041 0.000 0.803 78 G HN 0.400 nan 8.290 nan 0.000 0.482 79 P HA 0.211 nan 4.420 nan 0.000 0.264 79 P C -0.253 177.034 177.300 -0.022 0.000 1.537 79 P CA 0.540 63.626 63.100 -0.023 0.000 1.189 79 P CB 0.361 32.050 31.700 -0.018 0.000 1.687 80 T N 3.478 118.018 114.554 -0.023 0.000 2.855 80 T HA 0.428 4.836 4.350 0.097 0.000 0.281 80 T C -1.266 173.421 174.700 -0.022 0.000 1.007 80 T CA -2.266 59.819 62.100 -0.025 0.000 1.009 80 T CB 1.235 70.087 68.868 -0.025 0.000 0.983 80 T HN 0.100 nan 8.240 nan 0.000 0.455 81 P HA 0.116 nan 4.420 nan 0.000 0.223 81 P C 0.203 177.492 177.300 -0.017 0.000 1.151 81 P CA 0.441 63.530 63.100 -0.018 0.000 0.787 81 P CB 0.312 32.000 31.700 -0.019 0.000 0.788 82 V N -0.116 119.786 119.914 -0.019 0.000 3.048 82 V HA 0.337 4.515 4.120 0.097 0.000 0.303 82 V C -1.446 174.637 176.094 -0.018 0.000 1.214 82 V CA -1.108 61.182 62.300 -0.017 0.000 0.984 82 V CB 2.241 34.054 31.823 -0.017 0.000 1.054 82 V HN -0.161 nan 8.190 nan 0.000 0.430 83 N N 5.257 123.947 118.700 -0.017 0.000 2.497 83 N HA 0.424 5.222 4.740 0.097 0.000 0.268 83 N C -0.391 175.109 175.510 -0.016 0.000 1.171 83 N CA 0.281 53.321 53.050 -0.016 0.000 0.948 83 N CB 0.893 39.371 38.487 -0.015 0.000 1.069 83 N HN 0.778 nan 8.380 nan 0.000 0.460 84 I N -1.040 119.521 120.570 -0.015 0.000 2.545 84 I HA 0.506 4.734 4.170 0.097 0.000 0.292 84 I C -0.731 175.379 176.117 -0.012 0.000 1.040 84 I CA -0.964 60.326 61.300 -0.016 0.000 1.068 84 I CB 1.833 39.821 38.000 -0.020 0.000 1.251 84 I HN 0.066 nan 8.210 nan 0.000 0.424 85 I N 5.045 125.608 120.570 -0.012 0.000 2.307 85 I HA 0.453 4.682 4.170 0.097 0.000 0.289 85 I C 0.888 176.999 176.117 -0.011 0.000 1.021 85 I CA 0.087 61.382 61.300 -0.008 0.000 1.224 85 I CB 0.738 38.733 38.000 -0.009 0.000 1.376 85 I HN 0.900 nan 8.210 nan 0.000 0.470 86 G N 5.593 114.389 108.800 -0.007 0.000 2.537 86 G HA2 0.355 4.374 3.960 0.097 0.000 0.297 86 G HA3 0.355 4.374 3.960 0.097 0.000 0.297 86 G C 0.876 175.773 174.900 -0.005 0.000 1.310 86 G CA -0.531 44.564 45.100 -0.008 0.000 1.027 86 G HN 0.580 nan 8.290 nan 0.000 0.505 87 R N 0.126 120.623 120.500 -0.005 0.000 2.200 87 R HA -0.141 4.257 4.340 0.097 0.000 0.234 87 R C 2.322 178.623 176.300 0.002 0.000 1.127 87 R CA 1.414 57.512 56.100 -0.003 0.000 0.989 87 R CB -0.121 30.177 30.300 -0.003 0.000 0.869 87 R HN 0.704 nan 8.270 nan 0.000 0.459 88 N N 1.104 119.807 118.700 0.006 0.000 2.223 88 N HA -0.176 4.623 4.740 0.097 0.000 0.185 88 N C 1.557 177.074 175.510 0.012 0.000 1.016 88 N CA 1.385 54.441 53.050 0.011 0.000 0.863 88 N CB -0.235 38.262 38.487 0.016 0.000 0.983 88 N HN 0.291 nan 8.380 nan 0.000 0.429 89 L N -0.128 121.101 121.223 0.009 0.000 2.357 89 L HA 0.219 4.618 4.340 0.097 0.000 0.211 89 L C 2.437 179.309 176.870 0.004 0.000 1.075 89 L CA 0.026 54.872 54.840 0.010 0.000 0.830 89 L CB -0.166 41.900 42.059 0.011 0.000 0.996 89 L HN -0.014 nan 8.230 nan 0.000 0.467 90 L N 0.265 121.486 121.223 -0.004 0.000 2.131 90 L HA -0.178 4.220 4.340 0.097 0.000 0.210 90 L C 2.804 179.667 176.870 -0.011 0.000 1.092 90 L CA 1.901 56.733 54.840 -0.013 0.000 0.759 90 L CB -0.931 41.118 42.059 -0.017 0.000 0.903 90 L HN 0.458 nan 8.230 nan 0.000 0.435 91 T N -3.584 110.969 114.554 -0.003 0.000 2.867 91 T HA -0.194 4.215 4.350 0.097 0.000 0.268 91 T C 1.743 176.447 174.700 0.005 0.000 1.057 91 T CA 0.816 62.916 62.100 0.000 0.000 1.136 91 T CB -0.237 68.633 68.868 0.004 0.000 0.874 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 1.073 120.879 119.800 0.011 0.000 2.167 92 Q HA 0.062 4.461 4.340 0.097 0.000 0.202 92 Q C 2.393 178.410 176.000 0.029 0.000 0.970 92 Q CA 1.442 57.257 55.803 0.020 0.000 0.855 92 Q CB -0.470 28.282 28.738 0.024 0.000 0.911 92 Q HN 0.835 nan 8.270 nan 0.000 0.438 93 I N -3.130 117.451 120.570 0.018 0.000 3.793 93 I HA 0.316 4.544 4.170 0.097 0.000 0.315 93 I C 0.792 176.897 176.117 -0.020 0.000 1.275 93 I CA 0.225 61.536 61.300 0.017 0.000 1.214 93 I CB -0.465 37.517 38.000 -0.031 0.000 1.018 93 I HN 0.082 nan 8.210 nan 0.000 0.439 97 L N 1.995 123.233 121.223 0.026 0.000 2.309 97 L HA 0.629 5.027 4.340 0.097 0.000 0.282 97 L C -0.117 176.805 176.870 0.087 0.000 1.036 97 L CA -0.852 54.026 54.840 0.064 0.000 0.806 97 L CB 1.147 43.263 42.059 0.095 0.000 1.220 97 L HN 0.656 nan 8.230 nan 0.000 0.429 98 N N 3.904 122.670 118.700 0.110 0.000 2.249 98 N HA 0.659 5.457 4.740 0.097 0.000 0.296 98 N C -1.224 174.403 175.510 0.195 0.000 1.051 98 N CA -0.312 52.777 53.050 0.065 0.000 0.815 98 N CB 2.886 41.379 38.487 0.010 0.000 1.487 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.585 4.527 0.097 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 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574