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 3gi5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.117 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.618 120.430 119.800 0.020 0.000 2.241 2 Q HA 0.686 5.026 4.340 0.001 0.000 0.254 2 Q C -0.951 175.066 176.000 0.028 0.000 0.917 2 Q CA -0.634 55.182 55.803 0.021 0.000 0.919 2 Q CB 0.857 29.615 28.738 0.033 0.000 1.237 2 Q HN 0.391 nan 8.270 nan 0.000 0.434 3 I N 3.585 124.167 120.570 0.021 0.000 2.447 3 I HA 0.278 4.448 4.170 0.001 0.000 0.287 3 I C 0.169 176.301 176.117 0.024 0.000 1.023 3 I CA -0.842 60.473 61.300 0.025 0.000 1.083 3 I CB 1.963 39.967 38.000 0.006 0.000 1.245 3 I HN 0.729 nan 8.210 nan 0.000 0.434 4 T N 3.307 117.899 114.554 0.063 0.000 2.824 4 T HA 0.567 4.918 4.350 0.001 0.000 0.277 4 T C 0.338 175.026 174.700 -0.020 0.000 0.975 4 T CA -0.594 61.534 62.100 0.046 0.000 0.966 4 T CB 1.529 70.565 68.868 0.280 0.000 1.054 4 T HN 0.504 nan 8.240 nan 0.000 0.533 5 L N -0.265 120.830 121.223 -0.213 0.000 3.168 5 L HA 0.287 4.628 4.340 0.001 0.000 0.277 5 L C 1.326 178.041 176.870 -0.259 0.000 1.245 5 L CA -0.566 54.136 54.840 -0.230 0.000 1.035 5 L CB 0.067 41.955 42.059 -0.286 0.000 1.399 5 L HN 0.708 nan 8.230 nan 0.000 0.580 6 W N 1.877 123.171 121.300 -0.010 0.000 2.595 6 W HA 0.013 4.675 4.660 0.002 0.000 0.257 6 W C 1.165 177.679 176.519 -0.010 0.000 1.267 6 W CA 0.509 57.848 57.345 -0.010 0.000 1.300 6 W CB -0.059 29.396 29.460 -0.007 0.000 1.120 6 W HN 0.120 nan 8.180 nan 0.000 0.618 7 K N 0.760 121.259 120.400 0.164 0.000 2.340 7 K HA 0.540 4.861 4.320 0.001 0.000 0.244 7 K C -0.018 176.603 176.600 0.035 0.000 0.973 7 K CA -0.948 55.393 56.287 0.090 0.000 0.828 7 K CB 0.670 33.223 32.500 0.088 0.000 1.226 7 K HN -0.056 nan 8.250 nan 0.000 0.437 8 R N 2.200 122.711 120.500 0.020 0.000 2.538 8 R HA 0.082 4.422 4.340 0.001 0.000 0.282 8 R C -1.819 174.483 176.300 0.003 0.000 1.009 8 R CA -1.122 54.978 56.100 0.001 0.000 1.063 8 R CB 0.384 30.684 30.300 -0.000 0.000 0.945 8 R HN 0.505 nan 8.270 nan 0.000 0.414 9 P HA 0.031 nan 4.420 nan 0.000 0.230 9 P C -0.704 176.592 177.300 -0.007 0.000 1.791 9 P CA 0.233 63.328 63.100 -0.007 0.000 1.020 9 P CB 0.049 31.738 31.700 -0.020 0.000 1.977 10 L N 2.305 123.527 121.223 -0.000 0.000 2.326 10 L HA 0.427 4.767 4.340 0.001 0.000 0.278 10 L C 0.865 177.736 176.870 0.002 0.000 1.092 10 L CA -0.695 54.144 54.840 -0.001 0.000 0.810 10 L CB 1.397 43.456 42.059 0.001 0.000 1.153 10 L HN 0.090 nan 8.230 nan 0.000 0.439 11 V N -0.764 119.150 119.914 -0.000 0.000 3.102 11 V HA 0.593 4.713 4.120 0.001 0.000 0.312 11 V C -0.128 175.968 176.094 0.004 0.000 1.135 11 V CA -0.681 61.622 62.300 0.004 0.000 1.022 11 V CB 1.873 33.698 31.823 0.003 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.404 118.963 114.554 0.008 0.000 2.817 12 T HA 0.656 5.007 4.350 0.001 0.000 0.293 12 T C 0.025 174.730 174.700 0.009 0.000 0.964 12 T CA 0.093 62.197 62.100 0.006 0.000 1.085 12 T CB 0.467 69.340 68.868 0.008 0.000 0.921 12 T HN 0.932 nan 8.240 nan 0.000 0.502 13 I N 0.386 120.957 120.570 0.003 0.000 2.693 13 I HA 0.764 4.935 4.170 0.001 0.000 0.303 13 I C -0.368 175.748 176.117 -0.002 0.000 1.025 13 I CA -1.429 59.873 61.300 0.003 0.000 1.086 13 I CB 2.088 40.087 38.000 -0.002 0.000 1.268 13 I HN 0.396 nan 8.210 nan 0.000 0.440 14 R N 5.206 125.706 120.500 -0.000 0.000 2.393 14 R HA 0.735 5.076 4.340 0.001 0.000 0.315 14 R C -1.758 174.535 176.300 -0.011 0.000 0.952 14 R CA -0.650 55.446 56.100 -0.006 0.000 0.842 14 R CB 1.665 31.964 30.300 -0.002 0.000 1.163 14 R HN 0.915 nan 8.270 nan 0.000 0.450 15 I N 3.550 124.108 120.570 -0.021 0.000 2.548 15 I HA 0.338 4.509 4.170 0.001 0.000 0.287 15 I C 0.327 176.421 176.117 -0.038 0.000 1.103 15 I CA 0.071 61.353 61.300 -0.031 0.000 1.049 15 I CB 1.837 39.812 38.000 -0.042 0.000 1.232 15 I HN 0.909 nan 8.210 nan 0.000 0.429 16 G N 4.676 113.455 108.800 -0.035 0.000 2.249 16 G HA2 -0.172 3.789 3.960 0.001 0.000 0.273 16 G HA3 -0.172 3.789 3.960 0.001 0.000 0.273 16 G C 1.041 175.926 174.900 -0.026 0.000 1.036 16 G CA 0.450 45.529 45.100 -0.035 0.000 0.824 16 G HN 2.047 nan 8.290 nan 0.000 0.504 17 G N -2.246 106.542 108.800 -0.020 0.000 2.168 17 G HA2 -0.214 3.747 3.960 0.001 0.000 0.263 17 G HA3 -0.214 3.747 3.960 0.001 0.000 0.263 17 G C 0.263 175.153 174.900 -0.017 0.000 0.977 17 G CA 1.139 46.230 45.100 -0.015 0.000 0.659 17 G HN 1.250 nan 8.290 nan 0.000 0.533 18 Q N -0.199 119.588 119.800 -0.022 0.000 2.256 18 Q HA 0.670 5.011 4.340 0.001 0.000 0.257 18 Q C 0.324 176.312 176.000 -0.019 0.000 0.936 18 Q CA -0.515 55.274 55.803 -0.022 0.000 0.903 18 Q CB 1.831 30.551 28.738 -0.030 0.000 1.263 18 Q HN 0.418 nan 8.270 nan 0.000 0.440 19 L N 2.150 123.364 121.223 -0.015 0.000 2.275 19 L HA 0.498 4.839 4.340 0.001 0.000 0.288 19 L C 0.193 177.055 176.870 -0.014 0.000 1.046 19 L CA -0.327 54.506 54.840 -0.012 0.000 0.805 19 L CB 0.784 42.838 42.059 -0.007 0.000 1.193 19 L HN 0.351 nan 8.230 nan 0.000 0.426 20 K N 2.166 122.558 120.400 -0.014 0.000 2.443 20 K HA 0.492 4.812 4.320 0.001 0.000 0.251 20 K C -1.129 175.465 176.600 -0.010 0.000 0.972 20 K CA -1.036 55.243 56.287 -0.015 0.000 0.833 20 K CB 2.366 34.854 32.500 -0.021 0.000 1.317 20 K HN 0.330 nan 8.250 nan 0.000 0.441 21 E N 0.842 121.036 120.200 -0.010 0.000 2.216 21 E HA 0.562 4.912 4.350 0.001 0.000 0.279 21 E C -1.008 175.586 176.600 -0.010 0.000 0.997 21 E CA -0.509 55.886 56.400 -0.008 0.000 0.817 21 E CB 1.887 31.584 29.700 -0.006 0.000 1.096 21 E HN 0.657 nan 8.360 nan 0.000 0.393 22 A N 2.410 125.224 122.820 -0.009 0.000 2.539 22 A HA 0.532 4.853 4.320 0.001 0.000 0.296 22 A C -1.463 176.115 177.584 -0.011 0.000 1.073 22 A CA -0.731 51.299 52.037 -0.012 0.000 0.700 22 A CB 1.224 20.216 19.000 -0.012 0.000 1.296 22 A HN 0.421 nan 8.150 nan 0.000 0.405 23 L N 1.890 123.104 121.223 -0.014 0.000 2.265 23 L HA 0.520 4.861 4.340 0.001 0.000 0.288 23 L C -0.622 176.237 176.870 -0.019 0.000 1.058 23 L CA -0.232 54.598 54.840 -0.016 0.000 0.809 23 L CB 0.560 42.608 42.059 -0.018 0.000 1.179 23 L HN 0.588 nan 8.230 nan 0.000 0.429 24 L N 5.173 126.384 121.223 -0.020 0.000 2.456 24 L HA 0.222 4.562 4.340 0.001 0.000 0.277 24 L C -0.277 176.577 176.870 -0.027 0.000 1.124 24 L CA 0.132 54.958 54.840 -0.024 0.000 0.880 24 L CB 0.117 42.159 42.059 -0.027 0.000 1.192 24 L HN 0.599 nan 8.230 nan 0.000 0.463 25 D N 2.030 122.414 120.400 -0.026 0.000 2.408 25 D HA 0.093 4.734 4.640 0.001 0.000 0.261 25 D C 1.188 177.472 176.300 -0.026 0.000 1.190 25 D CA -0.362 53.621 54.000 -0.028 0.000 0.910 25 D CB 1.247 42.031 40.800 -0.027 0.000 1.097 25 D HN 0.584 nan 8.370 nan 0.000 0.522 26 T N -0.603 113.934 114.554 -0.028 0.000 2.962 26 T HA -0.005 4.346 4.350 0.001 0.000 0.270 26 T C 1.750 176.436 174.700 -0.022 0.000 1.088 26 T CA 0.783 62.869 62.100 -0.022 0.000 1.127 26 T CB 0.022 68.877 68.868 -0.020 0.000 0.883 26 T HN 0.276 nan 8.240 nan 0.000 0.493 27 G N 0.701 109.485 108.800 -0.028 0.000 2.920 27 G HA2 0.477 4.438 3.960 0.001 0.000 0.208 27 G HA3 0.477 4.438 3.960 0.001 0.000 0.208 27 G C 0.411 175.294 174.900 -0.029 0.000 1.159 27 G CA 0.024 45.107 45.100 -0.028 0.000 0.784 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.388 123.192 122.820 -0.027 0.000 2.258 28 A HA 0.533 4.854 4.320 0.001 0.000 0.316 28 A C 0.667 178.238 177.584 -0.021 0.000 1.279 28 A CA -0.492 51.527 52.037 -0.029 0.000 0.876 28 A CB 0.887 19.870 19.000 -0.029 0.000 1.170 28 A HN 0.034 nan 8.150 nan 0.000 0.520 29 D N 0.941 121.328 120.400 -0.021 0.000 2.123 29 D HA -0.068 4.572 4.640 0.001 0.000 0.196 29 D C -0.095 176.200 176.300 -0.008 0.000 0.992 29 D CA 1.710 55.703 54.000 -0.012 0.000 0.833 29 D CB 0.221 41.015 40.800 -0.010 0.000 0.954 29 D HN 0.601 nan 8.370 nan 0.000 0.455 30 D N -0.620 119.773 120.400 -0.011 0.000 2.457 30 D HA 0.219 4.860 4.640 0.001 0.000 0.240 30 D C -0.431 175.866 176.300 -0.006 0.000 1.041 30 D CA -0.306 53.692 54.000 -0.004 0.000 0.861 30 D CB 1.727 42.526 40.800 -0.002 0.000 1.394 30 D HN -0.249 nan 8.370 nan 0.000 0.473 31 T N 0.856 115.412 114.554 0.003 0.000 2.814 31 T HA 0.365 4.716 4.350 0.001 0.000 0.297 31 T C 0.076 174.779 174.700 0.004 0.000 0.956 31 T CA -0.291 61.810 62.100 0.001 0.000 1.123 31 T CB 0.514 69.386 68.868 0.007 0.000 0.902 31 T HN 0.039 nan 8.240 nan 0.000 0.528 32 V N 5.619 125.529 119.914 -0.005 0.000 2.525 32 V HA 0.489 4.609 4.120 0.001 0.000 0.299 32 V C -0.295 175.791 176.094 -0.013 0.000 1.034 32 V CA -0.904 61.393 62.300 -0.006 0.000 0.863 32 V CB 1.541 33.354 31.823 -0.017 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 2.873 124.088 121.223 -0.014 0.000 2.334 33 L HA 0.603 4.944 4.340 0.001 0.000 0.273 33 L C 0.505 177.357 176.870 -0.030 0.000 1.013 33 L CA -0.752 54.072 54.840 -0.026 0.000 0.816 33 L CB 2.007 44.044 42.059 -0.036 0.000 1.278 33 L HN 0.607 nan 8.230 nan 0.000 0.431 34 E N 0.678 120.859 120.200 -0.033 0.000 2.425 34 E HA -0.035 4.315 4.350 0.001 0.000 0.258 34 E C -0.364 176.209 176.600 -0.045 0.000 1.151 34 E CA -0.276 56.103 56.400 -0.035 0.000 0.958 34 E CB 0.501 30.183 29.700 -0.031 0.000 0.968 34 E HN 0.377 nan 8.360 nan 0.000 0.451 35 E N 2.047 122.220 120.200 -0.046 0.000 2.652 35 E HA -0.071 4.280 4.350 0.001 0.000 0.255 35 E C -0.687 175.874 176.600 -0.064 0.000 0.952 35 E CA 0.926 57.291 56.400 -0.058 0.000 0.947 35 E CB 0.002 29.672 29.700 -0.050 0.000 0.912 35 E HN 0.436 nan 8.360 nan 0.000 0.489 36 M N 1.793 121.342 119.600 -0.086 0.000 2.682 36 M HA 0.439 4.919 4.480 0.001 0.000 0.272 36 M C -1.367 174.858 176.300 -0.125 0.000 1.232 36 M CA -0.880 54.363 55.300 -0.096 0.000 0.849 36 M CB 1.525 34.062 32.600 -0.105 0.000 1.695 36 M HN 0.182 nan 8.290 nan 0.000 0.481 37 N N 0.998 119.631 118.700 -0.112 0.000 2.434 37 N HA 0.696 5.437 4.740 0.001 0.000 0.272 37 N C -1.592 173.806 175.510 -0.186 0.000 1.040 37 N CA -0.465 52.517 53.050 -0.115 0.000 0.956 37 N CB 1.412 39.865 38.487 -0.057 0.000 1.108 37 N HN 0.418 nan 8.380 nan 0.000 0.481 38 L N 2.986 124.031 121.223 -0.297 0.000 2.381 38 L HA 0.618 4.958 4.340 0.001 0.000 0.268 38 L C -2.039 174.757 176.870 -0.123 0.000 0.997 38 L CA -1.896 52.718 54.840 -0.378 0.000 0.818 38 L CB 2.055 43.568 42.059 -0.910 0.000 1.310 38 L HN 0.392 nan 8.230 nan 0.000 0.416 39 P HA 0.481 nan 4.420 nan 0.000 0.276 39 P C -0.089 177.343 177.300 0.219 0.000 1.252 39 P CA 0.116 63.278 63.100 0.103 0.000 0.802 39 P CB 1.269 33.003 31.700 0.056 0.000 1.035 40 G N -1.546 107.391 108.800 0.228 0.000 2.710 40 G HA2 0.289 4.250 3.960 0.001 0.000 0.668 40 G HA3 0.289 4.250 3.960 0.001 0.000 0.668 40 G C -0.409 174.656 174.900 0.275 0.000 1.320 40 G CA -0.266 44.967 45.100 0.221 0.000 0.860 40 G HN 0.704 nan 8.290 nan 0.000 0.538 41 K N -0.012 120.472 120.400 0.140 0.000 2.270 41 K HA 0.649 4.969 4.320 0.001 0.000 0.276 41 K C 0.483 177.082 176.600 -0.003 0.000 1.023 41 K CA 0.760 57.050 56.287 0.005 0.000 0.955 41 K CB 0.485 32.943 32.500 -0.069 0.000 0.975 41 K HN 1.819 nan 8.250 nan 0.000 0.471 42 W N -1.684 119.466 121.300 -0.250 0.000 2.975 42 W HA 0.763 5.424 4.660 0.001 0.000 0.342 42 W C -0.416 175.948 176.519 -0.259 0.000 1.168 42 W CA -0.838 56.224 57.345 -0.471 0.000 1.141 42 W CB 0.571 29.419 29.460 -1.021 0.000 1.445 42 W HN 0.796 nan 8.180 nan 0.000 0.560 43 K N 1.845 122.257 120.400 0.021 0.000 2.324 43 K HA 0.652 4.973 4.320 0.001 0.000 0.253 43 K C -3.014 173.715 176.600 0.215 0.000 0.932 43 K CA -1.741 54.535 56.287 -0.019 0.000 0.799 43 K CB 0.893 33.373 32.500 -0.032 0.000 1.154 43 K HN 0.290 nan 8.250 nan 0.000 0.425 44 P HA 0.241 nan 4.420 nan 0.000 0.268 44 P C -0.829 176.548 177.300 0.129 0.000 1.204 44 P CA -0.096 63.154 63.100 0.249 0.000 0.768 44 P CB 0.662 32.474 31.700 0.187 0.000 0.842 45 K N 2.529 123.000 120.400 0.118 0.000 2.512 45 K HA 0.612 4.933 4.320 0.001 0.000 0.263 45 K C -1.220 175.434 176.600 0.091 0.000 0.966 45 K CA -0.799 55.540 56.287 0.087 0.000 0.851 45 K CB 1.615 34.160 32.500 0.074 0.000 1.395 45 K HN 0.370 nan 8.250 nan 0.000 0.440 46 M N 4.288 123.950 119.600 0.104 0.000 2.465 46 M HA 0.512 4.992 4.480 0.001 0.000 0.316 46 M C -0.518 175.873 176.300 0.153 0.000 1.121 46 M CA -0.967 54.419 55.300 0.142 0.000 0.934 46 M CB 1.806 34.518 32.600 0.187 0.000 1.692 46 M HN 0.559 nan 8.290 nan 0.000 0.444 47 I N -1.183 119.442 120.570 0.091 0.000 2.934 47 I HA 0.973 5.144 4.170 0.001 0.000 0.306 47 I C -0.252 175.587 176.117 -0.464 0.000 1.110 47 I CA -0.889 60.368 61.300 -0.071 0.000 1.019 47 I CB 2.120 40.072 38.000 -0.079 0.000 1.227 47 I HN 0.661 nan 8.210 nan 0.000 0.434 48 G N 1.311 109.562 108.800 -0.915 0.000 2.462 48 G HA2 0.764 4.725 3.960 0.001 0.000 0.319 48 G HA3 0.764 4.725 3.960 0.001 0.000 0.319 48 G C -0.503 174.014 174.900 -0.639 0.000 1.171 48 G CA -0.412 43.729 45.100 -1.598 0.000 0.920 48 G HN 1.166 nan 8.290 nan 0.000 0.499 49 G N -1.204 107.312 108.800 -0.474 0.000 2.663 49 G HA2 0.389 4.349 3.960 0.001 0.000 0.299 49 G HA3 0.389 4.349 3.960 0.001 0.000 0.299 49 G C 0.584 175.404 174.900 -0.133 0.000 1.372 49 G CA -0.473 44.493 45.100 -0.222 0.000 0.781 49 G HN 0.646 nan 8.290 nan 0.000 0.491 50 I N 0.083 120.607 120.570 -0.077 0.000 2.454 50 I HA 0.021 4.191 4.170 0.001 0.000 0.254 50 I C 2.155 178.262 176.117 -0.017 0.000 1.156 50 I CA 1.855 63.131 61.300 -0.039 0.000 1.433 50 I CB 0.148 38.130 38.000 -0.031 0.000 1.082 50 I HN 0.538 nan 8.210 nan 0.000 0.432 51 G N -0.322 108.466 108.800 -0.020 0.000 2.986 51 G HA2 0.478 4.439 3.960 0.001 0.000 0.213 51 G HA3 0.478 4.439 3.960 0.001 0.000 0.213 51 G C 0.529 175.450 174.900 0.035 0.000 1.156 51 G CA 0.505 45.608 45.100 0.005 0.000 0.763 51 G HN 0.634 nan 8.290 nan 0.000 0.547 52 G N -0.922 107.904 108.800 0.043 0.000 2.302 52 G HA2 0.226 4.187 3.960 0.001 0.000 0.276 52 G HA3 0.226 4.187 3.960 0.001 0.000 0.276 52 G C -1.521 173.444 174.900 0.109 0.000 1.316 52 G CA -1.091 44.103 45.100 0.157 0.000 0.988 52 G HN 0.121 nan 8.290 nan 0.000 0.479 53 F N 0.793 120.744 119.950 0.003 0.000 2.492 53 F HA 0.825 5.353 4.527 0.000 0.000 0.327 53 F C 0.947 176.750 175.800 0.005 0.000 1.079 53 F CA -0.567 57.436 58.000 0.005 0.000 0.967 53 F CB 1.846 40.849 39.000 0.006 0.000 1.169 53 F HN 0.630 nan 8.300 nan 0.000 0.472 54 I N -0.913 119.725 120.570 0.114 0.000 2.934 54 I HA 0.614 4.785 4.170 0.001 0.000 0.306 54 I C -1.353 174.811 176.117 0.079 0.000 1.110 54 I CA -1.225 60.118 61.300 0.071 0.000 1.019 54 I CB 2.376 40.384 38.000 0.014 0.000 1.227 54 I HN 0.370 nan 8.210 nan 0.000 0.434 55 K N 3.032 123.468 120.400 0.060 0.000 2.172 55 K HA 0.662 4.983 4.320 0.001 0.000 0.276 55 K C -0.636 175.981 176.600 0.030 0.000 1.013 55 K CA -0.684 55.638 56.287 0.057 0.000 0.913 55 K CB 2.005 34.538 32.500 0.055 0.000 1.055 55 K HN 0.585 nan 8.250 nan 0.000 0.461 56 V N -0.583 119.352 119.914 0.034 0.000 3.141 56 V HA 0.579 4.700 4.120 0.001 0.000 0.312 56 V C -0.883 175.216 176.094 0.009 0.000 1.157 56 V CA -1.355 60.950 62.300 0.008 0.000 1.041 56 V CB 1.954 33.788 31.823 0.017 0.000 1.071 56 V HN 0.676 nan 8.190 nan 0.000 0.441 57 R N 1.518 121.985 120.500 -0.055 0.000 2.338 57 R HA 0.485 4.825 4.340 0.001 0.000 0.317 57 R C -0.745 175.546 176.300 -0.015 0.000 0.968 57 R CA -0.449 55.586 56.100 -0.109 0.000 0.849 57 R CB 1.899 31.852 30.300 -0.577 0.000 1.128 57 R HN 0.895 nan 8.270 nan 0.000 0.448 58 Q N 3.574 123.386 119.800 0.020 0.000 2.331 58 Q HA 0.203 4.544 4.340 0.001 0.000 0.257 58 Q C -1.433 174.528 176.000 -0.065 0.000 0.957 58 Q CA -0.433 55.392 55.803 0.036 0.000 0.923 58 Q CB 0.690 29.462 28.738 0.056 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.373 122.739 120.300 0.111 0.000 2.341 59 Y HA 0.326 4.877 4.550 0.001 0.000 0.337 59 Y C -0.184 175.758 175.900 0.070 0.000 1.014 59 Y CA -0.787 57.378 58.100 0.108 0.000 1.111 59 Y CB 1.457 39.964 38.460 0.079 0.000 1.194 59 Y HN 0.573 nan 8.280 nan 0.000 0.462 60 D N 2.527 123.042 120.400 0.193 0.000 2.268 60 D HA 0.186 4.827 4.640 0.001 0.000 0.249 60 D C -0.309 176.058 176.300 0.112 0.000 1.008 60 D CA -0.256 53.816 54.000 0.121 0.000 0.939 60 D CB 1.237 42.084 40.800 0.077 0.000 1.170 60 D HN 0.467 nan 8.370 nan 0.000 0.468 61 Q N 0.164 120.011 119.800 0.078 0.000 2.463 61 Q HA -0.162 4.179 4.340 0.001 0.000 0.299 61 Q C -0.610 175.427 176.000 0.061 0.000 1.353 61 Q CA 0.632 56.471 55.803 0.060 0.000 0.828 61 Q CB -1.252 27.518 28.738 0.053 0.000 1.157 61 Q HN 0.412 nan 8.270 nan 0.000 0.436 62 I N 1.351 121.958 120.570 0.060 0.000 2.315 62 I HA 0.270 4.440 4.170 0.001 0.000 0.291 62 I C -1.896 174.235 176.117 0.022 0.000 1.006 62 I CA -2.483 58.840 61.300 0.038 0.000 1.265 62 I CB 0.923 38.940 38.000 0.028 0.000 1.387 62 I HN -0.147 nan 8.210 nan 0.000 0.475 63 P HA 0.320 nan 4.420 nan 0.000 0.271 63 P C -0.548 176.754 177.300 0.004 0.000 1.226 63 P CA 0.179 63.286 63.100 0.011 0.000 0.765 63 P CB 0.576 32.280 31.700 0.008 0.000 0.835 64 I N 1.907 122.482 120.570 0.009 0.000 2.533 64 I HA 0.308 4.479 4.170 0.001 0.000 0.290 64 I C 0.236 176.364 176.117 0.017 0.000 1.056 64 I CA -0.799 60.505 61.300 0.007 0.000 1.057 64 I CB 2.572 40.575 38.000 0.005 0.000 1.240 64 I HN 0.253 nan 8.210 nan 0.000 0.423 65 E N 7.082 127.292 120.200 0.017 0.000 2.113 65 E HA 0.494 4.844 4.350 0.001 0.000 0.273 65 E C -1.307 175.315 176.600 0.037 0.000 0.924 65 E CA -0.558 55.859 56.400 0.030 0.000 0.764 65 E CB 1.214 30.925 29.700 0.018 0.000 1.104 65 E HN 0.492 nan 8.360 nan 0.000 0.406 66 I N 4.945 125.552 120.570 0.061 0.000 2.359 66 I HA 0.148 4.319 4.170 0.001 0.000 0.284 66 I C 0.098 176.267 176.117 0.087 0.000 1.018 66 I CA -0.647 60.684 61.300 0.052 0.000 1.173 66 I CB 1.251 39.270 38.000 0.032 0.000 1.326 66 I HN 0.769 nan 8.210 nan 0.000 0.462 67 C N 5.770 125.111 119.300 0.068 0.000 4.235 67 C HA -0.191 4.270 4.460 0.001 0.000 0.301 67 C C 1.592 176.684 174.990 0.170 0.000 1.409 67 C CA 0.747 59.819 59.018 0.090 0.000 2.024 67 C CB -2.244 25.534 27.740 0.063 0.000 1.286 67 C HN 1.303 nan 8.230 nan 0.000 0.746 68 G N -0.730 108.137 108.800 0.111 0.000 2.176 68 G HA2 -0.215 3.745 3.960 0.001 0.000 0.253 68 G HA3 -0.215 3.745 3.960 0.001 0.000 0.253 68 G C -0.091 174.795 174.900 -0.024 0.000 0.979 68 G CA 0.579 45.707 45.100 0.047 0.000 0.641 68 G HN 0.970 nan 8.290 nan 0.000 0.530 69 H N 1.039 120.109 119.070 0.001 0.000 2.459 69 H HA 0.600 5.157 4.556 0.001 0.000 0.332 69 H C 0.548 175.877 175.328 0.001 0.000 1.094 69 H CA 0.126 56.175 56.048 0.002 0.000 1.224 69 H CB 1.440 31.204 29.762 0.002 0.000 1.449 69 H HN 0.534 nan 8.280 nan 0.000 0.484 70 K N 1.765 122.208 120.400 0.071 0.000 2.276 70 K HA 0.639 4.960 4.320 0.001 0.000 0.283 70 K C -0.365 176.267 176.600 0.054 0.000 1.044 70 K CA -0.227 56.086 56.287 0.044 0.000 0.944 70 K CB 0.843 33.352 32.500 0.015 0.000 1.012 70 K HN 0.742 nan 8.250 nan 0.000 0.472 71 A N 1.683 124.528 122.820 0.042 0.000 2.413 71 A HA 0.907 5.228 4.320 0.001 0.000 0.307 71 A C -0.849 176.751 177.584 0.026 0.000 1.087 71 A CA -0.729 51.328 52.037 0.034 0.000 0.750 71 A CB 0.986 20.006 19.000 0.032 0.000 1.296 71 A HN 0.745 nan 8.150 nan 0.000 0.423 72 I N 1.252 121.838 120.570 0.026 0.000 2.497 72 I HA 0.629 4.799 4.170 0.001 0.000 0.284 72 I C 0.377 176.512 176.117 0.030 0.000 1.060 72 I CA -0.114 61.201 61.300 0.026 0.000 1.071 72 I CB 2.001 40.016 38.000 0.024 0.000 1.216 72 I HN 0.960 nan 8.210 nan 0.000 0.442 73 G N 3.255 112.075 108.800 0.035 0.000 2.494 73 G HA2 0.361 4.322 3.960 0.001 0.000 0.308 73 G HA3 0.361 4.322 3.960 0.001 0.000 0.308 73 G C -1.267 173.665 174.900 0.053 0.000 1.263 73 G CA -0.439 44.684 45.100 0.039 0.000 0.840 73 G HN 0.271 nan 8.290 nan 0.000 0.479 74 T N 0.409 114.995 114.554 0.054 0.000 2.832 74 T HA 0.517 4.867 4.350 0.001 0.000 0.296 74 T C -0.293 174.450 174.700 0.072 0.000 0.968 74 T CA 0.039 62.182 62.100 0.072 0.000 1.107 74 T CB 1.296 70.200 68.868 0.061 0.000 0.916 74 T HN 0.532 nan 8.240 nan 0.000 0.517 75 V N 5.219 125.198 119.914 0.109 0.000 2.483 75 V HA 0.406 4.526 4.120 0.001 0.000 0.297 75 V C -0.216 175.968 176.094 0.150 0.000 1.027 75 V CA -0.879 61.478 62.300 0.096 0.000 0.855 75 V CB 1.537 33.396 31.823 0.061 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 5.158 126.437 121.223 0.095 0.000 2.307 76 L HA 0.670 5.010 4.340 0.001 0.000 0.282 76 L C -0.560 176.353 176.870 0.071 0.000 1.051 76 L CA -0.728 54.167 54.840 0.092 0.000 0.804 76 L CB 1.702 43.790 42.059 0.047 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 2.193 122.156 119.914 0.082 0.000 2.409 77 V HA 0.928 5.048 4.120 0.001 0.000 0.291 77 V C 0.358 176.443 176.094 -0.016 0.000 1.020 77 V CA -0.213 62.103 62.300 0.026 0.000 0.848 77 V CB 1.271 33.120 31.823 0.042 0.000 0.990 77 V HN 1.021 nan 8.190 nan 0.000 0.430 78 G N 5.209 113.993 108.800 -0.027 0.000 2.340 78 G HA2 0.424 4.385 3.960 0.001 0.000 0.299 78 G HA3 0.424 4.385 3.960 0.001 0.000 0.299 78 G C -3.116 171.768 174.900 -0.028 0.000 1.291 78 G CA -0.502 44.579 45.100 -0.032 0.000 0.841 78 G HN 0.383 nan 8.290 nan 0.000 0.500 79 P HA 0.180 nan 4.420 nan 0.000 0.225 79 P C 0.365 177.652 177.300 -0.021 0.000 1.768 79 P CA 0.276 63.364 63.100 -0.020 0.000 0.943 79 P CB -0.255 31.438 31.700 -0.013 0.000 1.936 80 T N 2.173 116.712 114.554 -0.025 0.000 2.919 80 T HA 0.174 4.525 4.350 0.001 0.000 0.302 80 T C -0.864 173.822 174.700 -0.024 0.000 1.031 80 T CA -1.584 60.499 62.100 -0.027 0.000 1.127 80 T CB 0.438 69.290 68.868 -0.028 0.000 0.952 80 T HN 0.099 nan 8.240 nan 0.000 0.540 81 P HA 0.043 nan 4.420 nan 0.000 0.220 81 P C 0.213 177.502 177.300 -0.019 0.000 1.148 81 P CA 0.777 63.865 63.100 -0.020 0.000 0.803 81 P CB -0.149 31.539 31.700 -0.020 0.000 0.782 82 V N -4.673 115.229 119.914 -0.021 0.000 3.120 82 V HA 0.485 4.606 4.120 0.001 0.000 0.303 82 V C -0.937 175.144 176.094 -0.021 0.000 1.238 82 V CA -1.506 60.782 62.300 -0.019 0.000 1.008 82 V CB 1.503 33.315 31.823 -0.018 0.000 1.064 82 V HN -0.236 nan 8.190 nan 0.000 0.434 83 N N 3.292 121.980 118.700 -0.020 0.000 2.447 83 N HA 0.393 5.134 4.740 0.001 0.000 0.263 83 N C -0.273 175.225 175.510 -0.019 0.000 1.226 83 N CA 0.363 53.401 53.050 -0.021 0.000 0.906 83 N CB 0.701 39.176 38.487 -0.020 0.000 1.060 83 N HN 0.965 nan 8.380 nan 0.000 0.468 84 I N -0.711 119.847 120.570 -0.020 0.000 2.465 84 I HA 0.468 4.638 4.170 0.001 0.000 0.291 84 I C -0.760 175.347 176.117 -0.016 0.000 1.014 84 I CA -0.972 60.316 61.300 -0.019 0.000 1.093 84 I CB 1.657 39.643 38.000 -0.023 0.000 1.267 84 I HN 0.047 nan 8.210 nan 0.000 0.431 85 I N 5.578 126.139 120.570 -0.016 0.000 2.297 85 I HA 0.444 4.615 4.170 0.001 0.000 0.291 85 I C 0.972 177.081 176.117 -0.014 0.000 1.033 85 I CA 0.093 61.385 61.300 -0.013 0.000 1.253 85 I CB 0.495 38.488 38.000 -0.013 0.000 1.396 85 I HN 0.871 nan 8.210 nan 0.000 0.476 86 G N 5.740 114.534 108.800 -0.011 0.000 2.557 86 G HA2 0.376 4.337 3.960 0.001 0.000 0.302 86 G HA3 0.376 4.337 3.960 0.001 0.000 0.302 86 G C 0.874 175.769 174.900 -0.009 0.000 1.311 86 G CA -0.544 44.549 45.100 -0.012 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.107 120.602 120.500 -0.008 0.000 2.152 87 R HA -0.134 4.207 4.340 0.001 0.000 0.232 87 R C 2.411 178.711 176.300 -0.001 0.000 1.117 87 R CA 1.395 57.492 56.100 -0.006 0.000 0.981 87 R CB -0.159 30.139 30.300 -0.005 0.000 0.870 87 R HN 0.715 nan 8.270 nan 0.000 0.451 88 N N 1.245 119.947 118.700 0.003 0.000 2.205 88 N HA -0.199 4.542 4.740 0.001 0.000 0.186 88 N C 1.531 177.047 175.510 0.010 0.000 1.015 88 N CA 1.502 54.557 53.050 0.008 0.000 0.862 88 N CB -0.255 38.240 38.487 0.013 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.242 120.985 121.223 0.007 0.000 2.470 89 L HA 0.218 4.559 4.340 0.001 0.000 0.219 89 L C 2.450 179.320 176.870 0.001 0.000 1.071 89 L CA -0.014 54.830 54.840 0.008 0.000 0.850 89 L CB -0.130 41.935 42.059 0.009 0.000 1.040 89 L HN -0.005 nan 8.230 nan 0.000 0.475 90 L N 0.241 121.460 121.223 -0.007 0.000 2.083 90 L HA -0.193 4.147 4.340 0.001 0.000 0.209 90 L C 2.857 179.717 176.870 -0.016 0.000 1.083 90 L CA 2.008 56.837 54.840 -0.018 0.000 0.752 90 L CB -0.990 41.057 42.059 -0.020 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.229 111.321 114.554 -0.006 0.000 2.788 91 T HA -0.250 4.101 4.350 0.001 0.000 0.268 91 T C 1.775 176.478 174.700 0.004 0.000 1.044 91 T CA 1.134 63.233 62.100 -0.002 0.000 1.139 91 T CB -0.345 68.524 68.868 0.003 0.000 0.867 91 T HN 0.375 nan 8.240 nan 0.000 0.454 92 Q N 1.027 120.833 119.800 0.010 0.000 2.124 92 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 92 Q C 2.450 178.469 176.000 0.032 0.000 0.977 92 Q CA 1.640 57.455 55.803 0.021 0.000 0.850 92 Q CB -0.479 28.273 28.738 0.024 0.000 0.901 92 Q HN 0.864 nan 8.270 nan 0.000 0.429 93 I N -3.712 116.870 120.570 0.019 0.000 3.684 93 I HA 0.303 4.474 4.170 0.001 0.000 0.304 93 I C 0.823 176.922 176.117 -0.030 0.000 1.278 93 I CA 0.636 61.948 61.300 0.020 0.000 1.272 93 I CB -0.126 37.855 38.000 -0.031 0.000 1.029 93 I HN 0.182 nan 8.210 nan 0.000 0.458 94 G N 1.251 110.042 108.800 -0.015 0.000 2.149 94 G HA2 -0.244 3.717 3.960 0.001 0.000 0.235 94 G HA3 -0.244 3.717 3.960 0.001 0.000 0.235 94 G C 0.186 175.061 174.900 -0.042 0.000 1.018 94 G CA -0.028 45.062 45.100 -0.016 0.000 0.728 94 G HN 0.522 nan 8.290 nan 0.000 0.508 95 C N 1.319 120.587 119.300 -0.053 0.000 2.644 95 C HA 0.717 5.178 4.460 0.001 0.000 0.417 95 C C 1.154 176.126 174.990 -0.029 0.000 1.304 95 C CA 0.765 59.750 59.018 -0.054 0.000 2.035 95 C CB 0.011 27.718 27.740 -0.054 0.000 2.673 95 C HN 0.973 nan 8.230 nan 0.000 0.602 96 T N 1.467 116.007 114.554 -0.023 0.000 2.883 96 T HA 0.673 5.024 4.350 0.001 0.000 0.301 96 T C -0.963 173.739 174.700 0.002 0.000 1.158 96 T CA -0.797 61.298 62.100 -0.009 0.000 1.007 96 T CB 0.742 69.603 68.868 -0.011 0.000 1.186 96 T HN 0.435 nan 8.240 nan 0.000 0.499 97 L N 2.023 123.260 121.223 0.023 0.000 2.325 97 L HA 0.583 4.923 4.340 0.001 0.000 0.279 97 L C 0.071 176.985 176.870 0.073 0.000 1.054 97 L CA -0.857 54.020 54.840 0.062 0.000 0.804 97 L CB 0.963 43.081 42.059 0.098 0.000 1.200 97 L HN 0.672 nan 8.230 nan 0.000 0.436 98 N N 3.485 122.249 118.700 0.106 0.000 2.310 98 N HA 0.632 5.373 4.740 0.001 0.000 0.292 98 N C -1.239 174.383 175.510 0.187 0.000 1.049 98 N CA -0.320 52.762 53.050 0.053 0.000 0.849 98 N CB 2.807 41.300 38.487 0.009 0.000 1.532 98 N HN 0.435 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574