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 1j9b_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAX GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLRKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.501 175.510 -0.015 0.000 1.280 3 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 3 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 4 I N 2.125 122.681 120.570 -0.023 0.000 2.465 4 I HA 0.396 4.566 4.170 0.000 0.000 0.291 4 I C -0.920 175.173 176.117 -0.041 0.000 1.014 4 I CA -0.459 60.825 61.300 -0.026 0.000 1.093 4 I CB 2.089 40.071 38.000 -0.030 0.000 1.267 4 I HN 0.058 nan 8.210 nan 0.000 0.431 5 T N 6.605 121.135 114.554 -0.041 0.000 2.841 5 T HA 0.572 4.922 4.350 0.000 0.000 0.283 5 T C -0.635 174.019 174.700 -0.076 0.000 1.000 5 T CA -0.396 61.650 62.100 -0.090 0.000 0.977 5 T CB 1.913 70.710 68.868 -0.118 0.000 0.979 5 T HN 0.411 nan 8.240 nan 0.000 0.446 6 I N 2.716 123.218 120.570 -0.113 0.000 2.465 6 I HA 0.466 4.636 4.170 0.000 0.000 0.291 6 I C -1.363 174.715 176.117 -0.065 0.000 1.014 6 I CA -1.214 60.069 61.300 -0.028 0.000 1.093 6 I CB 1.227 39.219 38.000 -0.014 0.000 1.267 6 I HN 0.626 nan 8.210 nan 0.000 0.431 7 Y N 6.813 127.165 120.300 0.087 0.000 2.556 7 Y HA 0.278 4.828 4.550 0.000 0.000 0.352 7 Y C -0.087 175.970 175.900 0.261 0.000 1.006 7 Y CA -0.118 58.073 58.100 0.151 0.000 1.277 7 Y CB -0.058 38.401 38.460 -0.001 0.000 1.136 7 Y HN 0.505 nan 8.280 nan 0.000 0.523 8 H N 2.643 121.913 119.070 0.333 0.000 2.492 8 H HA 0.402 4.958 4.556 0.000 0.000 0.345 8 H C -0.972 174.536 175.328 0.299 0.000 1.136 8 H CA -1.173 55.023 56.048 0.247 0.000 1.202 8 H CB 1.122 30.950 29.762 0.110 0.000 1.524 8 H HN 0.474 nan 8.280 nan 0.000 0.506 9 N N 5.380 123.992 118.700 -0.148 0.000 2.564 9 N HA 0.206 4.946 4.740 0.000 0.000 0.248 9 N C -2.134 173.030 175.510 -0.577 0.000 0.986 9 N CA -2.168 50.714 53.050 -0.280 0.000 0.921 9 N CB 1.539 40.048 38.487 0.037 0.000 1.136 9 N HN 0.465 nan 8.380 nan 0.000 0.509 10 P HA -0.034 nan 4.420 nan 0.000 0.223 10 P C 0.075 177.299 177.300 -0.127 0.000 1.144 10 P CA 0.741 63.635 63.100 -0.343 0.000 0.783 10 P CB 0.286 31.910 31.700 -0.126 0.000 0.771 14 T N 1.208 115.803 114.554 0.069 0.000 2.746 14 T HA -0.081 4.269 4.350 0.000 0.000 0.267 14 T C 2.481 177.240 174.700 0.097 0.000 1.039 14 T CA 2.078 64.220 62.100 0.071 0.000 1.142 14 T CB -0.213 68.684 68.868 0.049 0.000 0.866 14 T HN 0.260 nan 8.240 nan 0.000 0.444 15 S N 0.475 116.249 115.700 0.124 0.000 2.368 15 S HA -0.065 4.405 4.470 0.000 0.000 0.224 15 S C 2.230 176.999 174.600 0.282 0.000 1.029 15 S CA 0.877 59.206 58.200 0.215 0.000 0.988 15 S CB -0.132 63.199 63.200 0.218 0.000 0.838 15 S HN 0.412 nan 8.310 nan 0.000 0.462 16 R N 1.075 121.732 120.500 0.261 0.000 2.083 16 R HA -0.039 4.301 4.340 0.000 0.000 0.237 16 R C 2.158 178.555 176.300 0.161 0.000 1.137 16 R CA 1.661 57.901 56.100 0.234 0.000 0.951 16 R CB -0.543 29.863 30.300 0.176 0.000 0.851 16 R HN 0.398 nan 8.270 nan 0.000 0.434 17 N N -0.020 118.776 118.700 0.159 0.000 2.120 17 N HA -0.118 4.622 4.740 0.000 0.000 0.188 17 N C 1.747 177.303 175.510 0.076 0.000 1.024 17 N CA 1.718 54.890 53.050 0.203 0.000 0.852 17 N CB -0.486 38.123 38.487 0.203 0.000 1.003 17 N HN 0.205 nan 8.380 nan 0.000 0.424 18 T N 1.921 116.495 114.554 0.034 0.000 2.708 18 T HA -0.114 4.236 4.350 0.000 0.000 0.266 18 T C 1.969 176.629 174.700 -0.067 0.000 1.037 18 T CA 0.651 62.729 62.100 -0.037 0.000 1.146 18 T CB -0.390 68.483 68.868 0.009 0.000 0.865 18 T HN 0.089 nan 8.240 nan 0.000 0.435 19 L N 1.639 122.834 121.223 -0.045 0.000 2.042 19 L HA -0.083 4.258 4.340 0.000 0.000 0.210 19 L C 2.268 179.099 176.870 -0.065 0.000 1.076 19 L CA 1.841 56.615 54.840 -0.110 0.000 0.749 19 L CB -0.682 41.224 42.059 -0.254 0.000 0.893 19 L HN 0.104 nan 8.230 nan 0.000 0.432 20 E N -0.803 119.404 120.200 0.010 0.000 2.106 20 E HA -0.203 4.147 4.350 0.000 0.000 0.192 20 E C 2.250 178.834 176.600 -0.026 0.000 0.984 20 E CA 1.420 57.883 56.400 0.104 0.000 0.806 20 E CB -0.348 29.539 29.700 0.311 0.000 0.750 20 E HN 0.578 nan 8.360 nan 0.000 0.458 21 M N 0.184 119.577 119.600 -0.345 0.000 2.175 21 M HA -0.108 4.372 4.480 0.000 0.000 0.264 21 M C 2.312 178.465 176.300 -0.246 0.000 1.063 21 M CA 1.093 56.053 55.300 -0.566 0.000 1.119 21 M CB -0.243 31.935 32.600 -0.704 0.000 1.377 21 M HN 0.048 nan 8.290 nan 0.000 0.415 22 I N -0.257 120.217 120.570 -0.159 0.000 2.127 22 I HA -0.352 3.818 4.170 0.000 0.000 0.241 22 I C 2.435 178.511 176.117 -0.069 0.000 1.075 22 I CA 1.577 62.818 61.300 -0.099 0.000 1.334 22 I CB -0.476 37.474 38.000 -0.083 0.000 1.040 22 I HN 0.263 nan 8.210 nan 0.000 0.405 23 R N 0.402 120.872 120.500 -0.051 0.000 2.096 23 R HA -0.172 4.168 4.340 0.000 0.000 0.235 23 R C 2.034 178.334 176.300 -0.000 0.000 1.127 23 R CA 1.452 57.541 56.100 -0.019 0.000 0.968 23 R CB -0.592 29.708 30.300 -0.001 0.000 0.861 23 R HN 0.482 nan 8.270 nan 0.000 0.440 24 N N 0.679 119.383 118.700 0.007 0.000 2.573 24 N HA -0.100 4.640 4.740 0.000 0.000 0.187 24 N C 1.026 176.538 175.510 0.003 0.000 1.107 24 N CA 0.937 54.009 53.050 0.037 0.000 0.918 24 N CB 0.195 38.748 38.487 0.110 0.000 0.966 24 N HN 0.186 nan 8.380 nan 0.000 0.448 25 S N -1.205 114.479 115.700 -0.027 0.000 2.575 25 S HA 0.222 4.692 4.470 0.000 0.000 0.215 25 S C 1.206 175.797 174.600 -0.015 0.000 0.966 25 S CA 0.471 58.656 58.200 -0.025 0.000 0.911 25 S CB 0.448 63.623 63.200 -0.042 0.000 0.780 25 S HN 0.353 nan 8.310 nan 0.000 0.514 26 G N 0.926 109.720 108.800 -0.011 0.000 2.134 26 G HA2 -0.169 3.792 3.960 0.000 0.000 0.209 26 G HA3 -0.169 3.792 3.960 0.000 0.000 0.209 26 G C 0.081 174.974 174.900 -0.012 0.000 0.993 26 G CA 0.120 45.216 45.100 -0.007 0.000 0.669 26 G HN 1.371 nan 8.290 nan 0.000 0.519 27 T N -2.283 112.259 114.554 -0.019 0.000 2.876 27 T HA 0.654 5.004 4.350 0.000 0.000 0.289 27 T C -0.604 174.079 174.700 -0.028 0.000 1.014 27 T CA -0.393 61.694 62.100 -0.022 0.000 0.986 27 T CB 2.728 71.581 68.868 -0.024 0.000 1.021 27 T HN 0.297 nan 8.240 nan 0.000 0.458 28 E N 4.054 124.238 120.200 -0.026 0.000 2.105 28 E HA 0.442 4.792 4.350 0.000 0.000 0.285 28 E C -2.100 174.476 176.600 -0.040 0.000 1.055 28 E CA -1.933 54.447 56.400 -0.033 0.000 0.843 28 E CB 0.607 30.291 29.700 -0.026 0.000 1.067 28 E HN 0.558 nan 8.360 nan 0.000 0.398 29 P HA 0.169 nan 4.420 nan 0.000 0.278 29 P C -0.651 176.612 177.300 -0.061 0.000 1.258 29 P CA -0.611 62.454 63.100 -0.058 0.000 0.811 29 P CB 0.792 32.450 31.700 -0.071 0.000 1.063 30 T N 1.722 116.237 114.554 -0.065 0.000 2.834 30 T HA 0.258 4.608 4.350 0.000 0.000 0.298 30 T C 0.523 175.163 174.700 -0.099 0.000 0.966 30 T CA 0.237 62.292 62.100 -0.075 0.000 1.141 30 T CB -0.466 68.355 68.868 -0.079 0.000 0.905 30 T HN 0.190 nan 8.240 nan 0.000 0.535 31 I N 4.607 125.129 120.570 -0.081 0.000 2.339 31 I HA 0.404 4.574 4.170 0.000 0.000 0.290 31 I C -0.070 176.012 176.117 -0.058 0.000 0.994 31 I CA -0.560 60.701 61.300 -0.065 0.000 1.191 31 I CB 1.090 39.070 38.000 -0.034 0.000 1.343 31 I HN 0.453 nan 8.210 nan 0.000 0.458 32 I N 7.185 127.697 120.570 -0.097 0.000 2.355 32 I HA 0.267 4.437 4.170 0.000 0.000 0.288 32 I C -0.186 175.980 176.117 0.082 0.000 0.999 32 I CA -0.581 60.672 61.300 -0.080 0.000 1.163 32 I CB 1.431 39.250 38.000 -0.302 0.000 1.316 32 I HN 0.378 nan 8.210 nan 0.000 0.454 33 L N 7.418 128.685 121.223 0.073 0.000 2.404 33 L HA 0.065 4.405 4.340 0.000 0.000 0.277 33 L C 1.080 177.958 176.870 0.013 0.000 1.184 33 L CA -0.348 54.515 54.840 0.037 0.000 1.013 33 L CB -0.517 41.531 42.059 -0.018 0.000 1.318 33 L HN 0.693 nan 8.230 nan 0.000 0.435 34 Y N 1.049 121.423 120.300 0.124 0.000 2.403 34 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 34 Y C 1.651 177.605 175.900 0.089 0.000 1.143 34 Y CA 0.707 58.906 58.100 0.165 0.000 1.257 34 Y CB -0.391 38.222 38.460 0.255 0.000 0.984 34 Y HN 0.384 nan 8.280 nan 0.000 0.550 35 L N 0.991 121.842 121.223 -0.619 0.000 2.201 35 L HA -0.118 4.222 4.340 0.000 0.000 0.212 35 L C 2.422 179.210 176.870 -0.137 0.000 1.105 35 L CA 1.811 56.422 54.840 -0.383 0.000 0.775 35 L CB -0.426 41.378 42.059 -0.425 0.000 0.913 35 L HN 0.507 nan 8.230 nan 0.000 0.440 36 E N -1.309 118.829 120.200 -0.104 0.000 2.340 36 E HA 0.030 4.380 4.350 0.000 0.000 0.198 36 E C 0.223 176.825 176.600 0.004 0.000 0.961 36 E CA 0.107 56.483 56.400 -0.040 0.000 0.905 36 E CB 0.208 29.883 29.700 -0.041 0.000 0.884 36 E HN 0.332 nan 8.360 nan 0.000 0.491 37 N N 2.674 121.396 118.700 0.036 0.000 2.813 37 N HA 0.235 4.975 4.740 0.000 0.000 0.282 37 N C -2.642 172.957 175.510 0.148 0.000 1.748 37 N CA -1.094 52.001 53.050 0.074 0.000 0.860 37 N CB 1.419 39.943 38.487 0.061 0.000 1.204 37 N HN 0.176 nan 8.380 nan 0.000 0.490 38 P HA 0.161 nan 4.420 nan 0.000 0.270 38 P C -2.387 175.013 177.300 0.167 0.000 1.223 38 P CA -0.659 62.555 63.100 0.191 0.000 0.785 38 P CB -0.080 31.699 31.700 0.130 0.000 0.923 39 P HA 0.000 nan 4.420 nan 0.000 0.269 39 P C 0.290 177.626 177.300 0.060 0.000 1.215 39 P CA 0.073 63.242 63.100 0.116 0.000 0.780 39 P CB 0.246 31.942 31.700 -0.007 0.000 0.898 40 S N 1.345 117.077 115.700 0.054 0.000 2.596 40 S HA 0.091 4.561 4.470 0.000 0.000 0.260 40 S C 1.456 176.062 174.600 0.010 0.000 1.336 40 S CA -0.367 57.850 58.200 0.029 0.000 0.993 40 S CB 0.675 63.892 63.200 0.028 0.000 0.923 40 S HN 0.532 nan 8.310 nan 0.000 0.567 41 R N 0.412 120.913 120.500 0.003 0.000 2.083 41 R HA -0.140 4.200 4.340 0.000 0.000 0.237 41 R C 1.274 177.569 176.300 -0.008 0.000 1.137 41 R CA 2.109 58.205 56.100 -0.007 0.000 0.951 41 R CB -0.639 29.655 30.300 -0.011 0.000 0.851 41 R HN 0.772 nan 8.270 nan 0.000 0.434 42 D N 0.270 120.669 120.400 -0.002 0.000 2.123 42 D HA -0.161 4.479 4.640 0.000 0.000 0.196 42 D C 1.752 178.051 176.300 -0.001 0.000 0.992 42 D CA 1.389 55.389 54.000 -0.001 0.000 0.833 42 D CB -0.133 40.669 40.800 0.004 0.000 0.954 42 D HN 0.421 nan 8.370 nan 0.000 0.455 43 E N -0.186 120.017 120.200 0.005 0.000 2.047 43 E HA -0.144 4.206 4.350 0.000 0.000 0.191 43 E C 2.038 178.620 176.600 -0.030 0.000 0.987 43 E CA 0.323 56.727 56.400 0.008 0.000 0.799 43 E CB -0.061 29.663 29.700 0.039 0.000 0.752 43 E HN 0.093 nan 8.360 nan 0.000 0.449 44 L N 0.640 121.837 121.223 -0.044 0.000 2.056 44 L HA -0.139 4.201 4.340 0.000 0.000 0.207 44 L C 2.173 179.008 176.870 -0.059 0.000 1.078 44 L CA 1.294 56.086 54.840 -0.080 0.000 0.749 44 L CB -0.282 41.737 42.059 -0.067 0.000 0.901 44 L HN -0.046 nan 8.230 nan 0.000 0.433 45 V N 0.113 120.007 119.914 -0.034 0.000 2.332 45 V HA -0.335 3.785 4.120 0.000 0.000 0.248 45 V C 2.658 178.738 176.094 -0.024 0.000 1.055 45 V CA 2.218 64.503 62.300 -0.025 0.000 1.038 45 V CB -0.768 31.046 31.823 -0.015 0.000 0.651 45 V HN 0.565 nan 8.190 nan 0.000 0.450 46 K N -0.067 120.321 120.400 -0.021 0.000 2.057 46 K HA -0.126 4.194 4.320 0.000 0.000 0.206 46 K C 2.172 178.758 176.600 -0.023 0.000 1.050 46 K CA 1.387 57.666 56.287 -0.014 0.000 0.935 46 K CB -0.204 32.295 32.500 -0.003 0.000 0.715 46 K HN 0.395 nan 8.250 nan 0.000 0.439 47 L N 1.031 122.228 121.223 -0.044 0.000 2.012 47 L HA -0.226 4.114 4.340 0.000 0.000 0.210 47 L C 2.488 179.323 176.870 -0.058 0.000 1.073 47 L CA 1.378 56.180 54.840 -0.064 0.000 0.748 47 L CB -0.450 41.522 42.059 -0.145 0.000 0.891 47 L HN 0.226 nan 8.230 nan 0.000 0.431 48 I N -0.221 120.314 120.570 -0.059 0.000 2.226 48 I HA -0.303 3.867 4.170 0.000 0.000 0.245 48 I C 2.816 178.917 176.117 -0.027 0.000 1.100 48 I CA 1.187 62.461 61.300 -0.044 0.000 1.374 48 I CB -0.511 37.466 38.000 -0.037 0.000 1.057 48 I HN 0.224 nan 8.210 nan 0.000 0.413 49 A N 0.518 123.325 122.820 -0.021 0.000 1.908 49 A HA -0.247 4.073 4.320 0.000 0.000 0.218 49 A C 1.929 179.506 177.584 -0.012 0.000 1.181 49 A CA 2.203 54.232 52.037 -0.013 0.000 0.627 49 A CB -0.576 18.418 19.000 -0.009 0.000 0.818 49 A HN 0.349 nan 8.150 nan 0.000 0.445 50 D N -0.759 119.633 120.400 -0.013 0.000 2.224 50 D HA -0.034 4.606 4.640 0.000 0.000 0.205 50 D C 1.877 178.170 176.300 -0.011 0.000 0.965 50 D CA 0.874 54.869 54.000 -0.009 0.000 0.852 50 D CB -0.284 40.514 40.800 -0.005 0.000 0.947 50 D HN 0.463 nan 8.370 nan 0.000 0.494 51 M N -0.663 118.926 119.600 -0.018 0.000 2.476 51 M HA 0.042 4.522 4.480 0.000 0.000 0.262 51 M C 1.179 177.470 176.300 -0.015 0.000 1.079 51 M CA 0.888 56.176 55.300 -0.020 0.000 1.104 51 M CB 0.169 32.750 32.600 -0.031 0.000 1.409 51 M HN 0.110 nan 8.290 nan 0.000 0.467 52 G N 2.517 111.309 108.800 -0.013 0.000 2.179 52 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 52 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 52 G C 0.117 175.012 174.900 -0.008 0.000 1.010 52 G CA 0.650 45.745 45.100 -0.008 0.000 0.736 52 G HN 0.627 nan 8.290 nan 0.000 0.513 53 I N -2.384 118.179 120.570 -0.011 0.000 3.023 53 I HA 0.879 5.049 4.170 0.000 0.000 0.312 53 I C 0.636 176.750 176.117 -0.004 0.000 1.056 53 I CA -0.677 60.618 61.300 -0.008 0.000 1.033 53 I CB 1.915 39.907 38.000 -0.012 0.000 1.233 53 I HN 0.291 nan 8.210 nan 0.000 0.462 54 S N 1.786 117.487 115.700 0.003 0.000 2.614 54 S HA 0.256 4.726 4.470 0.000 0.000 0.265 54 S C 0.979 175.585 174.600 0.010 0.000 1.303 54 S CA -0.612 57.593 58.200 0.010 0.000 1.000 54 S CB 1.649 64.860 63.200 0.019 0.000 0.935 54 S HN 0.550 nan 8.310 nan 0.000 0.551 55 V N 1.803 121.728 119.914 0.018 0.000 2.287 55 V HA -0.172 3.948 4.120 0.000 0.000 0.248 55 V C 2.885 178.999 176.094 0.034 0.000 1.053 55 V CA 2.391 64.704 62.300 0.021 0.000 1.027 55 V CB -1.107 30.735 31.823 0.031 0.000 0.646 55 V HN 0.980 nan 8.190 nan 0.000 0.447 56 R N 0.306 120.835 120.500 0.049 0.000 2.115 56 R HA -0.108 4.232 4.340 0.000 0.000 0.230 56 R C 2.181 178.510 176.300 0.050 0.000 1.111 56 R CA 1.411 57.552 56.100 0.067 0.000 0.976 56 R CB -0.402 29.946 30.300 0.081 0.000 0.870 56 R HN 0.485 nan 8.270 nan 0.000 0.445 57 A N 0.708 123.544 122.820 0.028 0.000 2.070 57 A HA -0.120 4.200 4.320 0.000 0.000 0.220 57 A C 1.880 179.460 177.584 -0.005 0.000 1.159 57 A CA 0.879 52.922 52.037 0.011 0.000 0.656 57 A CB -0.310 18.693 19.000 0.004 0.000 0.800 57 A HN 0.385 nan 8.150 nan 0.000 0.453 58 L N -0.684 120.535 121.223 -0.007 0.000 2.492 58 L HA 0.290 4.630 4.340 0.000 0.000 0.223 58 L C 0.595 177.453 176.870 -0.020 0.000 1.132 58 L CA 0.489 55.312 54.840 -0.029 0.000 0.850 58 L CB -0.332 41.702 42.059 -0.043 0.000 0.966 58 L HN 0.304 nan 8.230 nan 0.000 0.454 59 L N 1.309 122.542 121.223 0.016 0.000 2.410 59 L HA 0.110 4.450 4.340 0.000 0.000 0.273 59 L C 0.625 177.473 176.870 -0.036 0.000 1.144 59 L CA 0.109 54.973 54.840 0.041 0.000 0.863 59 L CB 0.342 42.489 42.059 0.147 0.000 1.140 59 L HN 0.131 nan 8.230 nan 0.000 0.463 60 R N 4.362 124.825 120.500 -0.061 0.000 2.267 60 R HA 0.214 4.554 4.340 0.000 0.000 0.319 60 R C -0.377 175.704 176.300 -0.365 0.000 1.067 60 R CA -0.437 55.575 56.100 -0.147 0.000 0.936 60 R CB 0.609 30.871 30.300 -0.063 0.000 1.006 60 R HN 0.540 nan 8.270 nan 0.000 0.452 61 K N 2.537 122.607 120.400 -0.551 0.000 2.127 61 K HA 0.168 4.488 4.320 0.000 0.000 0.240 61 K C 0.186 176.491 176.600 -0.492 0.000 1.024 61 K CA -0.713 54.948 56.287 -1.043 0.000 0.918 61 K CB 0.523 32.532 32.500 -0.819 0.000 1.108 61 K HN 0.674 nan 8.250 nan 0.000 0.485 62 N N -1.068 117.428 118.700 -0.341 0.000 2.818 62 N HA -0.145 4.595 4.740 0.000 0.000 0.250 62 N C -0.938 174.528 175.510 -0.073 0.000 1.108 62 N CA 1.091 54.065 53.050 -0.127 0.000 0.745 62 N CB -1.529 36.890 38.487 -0.113 0.000 1.104 62 N HN 0.429 nan 8.380 nan 0.000 0.557 63 V N -3.597 116.288 119.914 -0.049 0.000 2.914 63 V HA 0.443 4.563 4.120 0.000 0.000 0.314 63 V C 1.515 177.618 176.094 0.014 0.000 1.084 63 V CA -0.589 61.705 62.300 -0.010 0.000 0.963 63 V CB 2.334 34.155 31.823 -0.003 0.000 1.025 63 V HN 0.124 nan 8.190 nan 0.000 0.432 64 E N 2.291 122.487 120.200 -0.006 0.000 2.049 64 E HA -0.144 4.206 4.350 0.000 0.000 0.198 64 E C -0.682 175.877 176.600 -0.068 0.000 1.007 64 E CA 2.515 58.900 56.400 -0.026 0.000 0.809 64 E CB -0.685 29.000 29.700 -0.026 0.000 0.749 64 E HN 0.823 nan 8.360 nan 0.000 0.450 65 P HA -0.179 nan 4.420 nan 0.000 0.218 65 P C 1.079 178.234 177.300 -0.242 0.000 1.149 65 P CA 1.215 64.152 63.100 -0.272 0.000 0.817 65 P CB -0.277 31.186 31.700 -0.395 0.000 0.785 66 Y N 1.704 121.866 120.300 -0.229 0.000 2.181 66 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 66 Y C 2.310 178.096 175.900 -0.190 0.000 1.146 66 Y CA 1.871 59.839 58.100 -0.220 0.000 1.164 66 Y CB -0.553 37.823 38.460 -0.140 0.000 0.982 66 Y HN -0.038 nan 8.280 nan 0.000 0.515 67 E N -0.333 119.901 120.200 0.056 0.000 2.028 67 E HA -0.249 4.101 4.350 0.000 0.000 0.191 67 E C 2.175 178.718 176.600 -0.096 0.000 0.988 67 E CA 1.682 58.087 56.400 0.008 0.000 0.799 67 E CB -0.237 29.483 29.700 0.033 0.000 0.755 67 E HN 0.598 nan 8.360 nan 0.000 0.447 68 Q N 0.097 119.824 119.800 -0.122 0.000 2.245 68 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 68 Q C 1.995 177.890 176.000 -0.175 0.000 0.955 68 Q CA 0.634 56.362 55.803 -0.125 0.000 0.870 68 Q CB 0.159 28.829 28.738 -0.113 0.000 0.945 68 Q HN 0.282 nan 8.270 nan 0.000 0.461 69 L N -0.547 120.497 121.223 -0.297 0.000 2.599 69 L HA 0.144 4.484 4.340 0.000 0.000 0.230 69 L C 0.969 177.660 176.870 -0.299 0.000 1.141 69 L CA 0.268 54.879 54.840 -0.381 0.000 0.877 69 L CB -0.063 41.543 42.059 -0.755 0.000 1.009 69 L HN 0.328 nan 8.230 nan 0.000 0.447 70 G N 0.480 109.126 108.800 -0.257 0.000 2.246 70 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 70 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 70 G C 0.711 175.476 174.900 -0.225 0.000 1.055 70 G CA 0.195 45.202 45.100 -0.155 0.000 0.851 70 G HN 0.348 nan 8.290 nan 0.000 0.500 71 L N -0.767 120.051 121.223 -0.675 0.000 2.465 71 L HA 0.084 4.424 4.340 0.000 0.000 0.224 71 L C 3.003 179.505 176.870 -0.613 0.000 1.145 71 L CA 1.065 55.370 54.840 -0.892 0.000 0.834 71 L CB -0.485 40.844 42.059 -1.216 0.000 0.944 71 L HN 0.469 nan 8.230 nan 0.000 0.451 72 A N 0.042 122.545 122.820 -0.528 0.000 2.019 72 A HA -0.123 4.197 4.320 0.000 0.000 0.219 72 A C 1.003 178.610 177.584 0.038 0.000 1.164 72 A CA 0.749 52.737 52.037 -0.081 0.000 0.644 72 A CB -0.307 18.725 19.000 0.054 0.000 0.805 72 A HN 0.420 nan 8.150 nan 0.000 0.449 73 E N 0.434 120.679 120.200 0.074 0.000 2.354 73 E HA 0.169 4.519 4.350 0.000 0.000 0.269 73 E C -0.862 175.830 176.600 0.154 0.000 1.036 73 E CA -0.374 56.087 56.400 0.102 0.000 0.876 73 E CB 0.588 30.331 29.700 0.072 0.000 1.009 73 E HN 0.170 nan 8.360 nan 0.000 0.416 74 D N 2.486 122.926 120.400 0.067 0.000 2.688 74 D HA 0.035 4.675 4.640 0.000 0.000 0.228 74 D C -0.389 175.878 176.300 -0.054 0.000 1.116 74 D CA 0.201 54.234 54.000 0.055 0.000 1.023 74 D CB -0.145 40.676 40.800 0.035 0.000 1.100 74 D HN 0.274 nan 8.370 nan 0.000 0.487 75 K N 1.080 121.356 120.400 -0.207 0.000 2.564 75 K HA 0.180 4.500 4.320 0.000 0.000 0.201 75 K C -0.644 175.457 176.600 -0.830 0.000 1.086 75 K CA -0.317 55.647 56.287 -0.538 0.000 1.062 75 K CB 0.722 32.808 32.500 -0.690 0.000 0.849 75 K HN 0.098 nan 8.250 nan 0.000 0.529 76 F N 1.139 121.109 119.950 0.033 0.000 2.529 76 F HA 0.202 4.729 4.527 0.000 0.000 0.320 76 F C 0.867 176.692 175.800 0.040 0.000 1.118 76 F CA -1.207 56.828 58.000 0.058 0.000 0.915 76 F CB 1.545 40.607 39.000 0.104 0.000 1.161 76 F HN -0.129 nan 8.300 nan 0.000 0.445 77 T N -2.065 112.589 114.554 0.166 0.000 2.813 77 T HA 0.097 4.448 4.350 0.000 0.000 0.297 77 T C 0.786 175.557 174.700 0.117 0.000 1.036 77 T CA -0.547 61.615 62.100 0.104 0.000 1.044 77 T CB 0.848 69.747 68.868 0.053 0.000 0.993 77 T HN 0.503 nan 8.240 nan 0.000 0.535 78 D N 0.363 120.808 120.400 0.075 0.000 2.133 78 D HA -0.115 4.525 4.640 0.000 0.000 0.195 78 D C 1.779 178.105 176.300 0.043 0.000 0.997 78 D CA 1.347 55.383 54.000 0.060 0.000 0.840 78 D CB -0.233 40.590 40.800 0.037 0.000 0.947 78 D HN 0.636 nan 8.370 nan 0.000 0.452 79 D N 0.218 120.633 120.400 0.025 0.000 2.178 79 D HA -0.098 4.542 4.640 0.000 0.000 0.202 79 D C 2.047 178.330 176.300 -0.028 0.000 0.974 79 D CA 0.553 54.551 54.000 -0.003 0.000 0.841 79 D CB 0.025 40.818 40.800 -0.012 0.000 0.953 79 D HN 0.368 nan 8.370 nan 0.000 0.478 80 Q N 0.339 120.132 119.800 -0.012 0.000 2.050 80 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 80 Q C 2.545 178.499 176.000 -0.076 0.000 0.980 80 Q CA 0.893 56.651 55.803 -0.075 0.000 0.840 80 Q CB -0.043 28.753 28.738 0.097 0.000 0.898 80 Q HN 0.302 nan 8.270 nan 0.000 0.424 81 L N 0.083 121.363 121.223 0.095 0.000 2.056 81 L HA -0.176 4.164 4.340 0.000 0.000 0.207 81 L C 2.308 179.235 176.870 0.096 0.000 1.078 81 L CA 0.814 55.745 54.840 0.151 0.000 0.749 81 L CB -0.385 41.747 42.059 0.123 0.000 0.901 81 L HN 0.258 nan 8.230 nan 0.000 0.433 82 I N -0.041 120.550 120.570 0.035 0.000 2.163 82 I HA -0.326 3.844 4.170 0.000 0.000 0.243 82 I C 2.121 178.239 176.117 0.001 0.000 1.085 82 I CA 1.380 62.689 61.300 0.016 0.000 1.347 82 I CB -0.385 37.613 38.000 -0.004 0.000 1.044 82 I HN 0.297 nan 8.210 nan 0.000 0.408 83 D N 0.352 120.713 120.400 -0.066 0.000 2.178 83 D HA -0.144 4.496 4.640 0.000 0.000 0.202 83 D C 2.095 178.357 176.300 -0.063 0.000 0.974 83 D CA 1.281 55.216 54.000 -0.109 0.000 0.841 83 D CB -0.131 40.554 40.800 -0.191 0.000 0.953 83 D HN 0.225 nan 8.370 nan 0.000 0.478 84 F N 0.925 120.901 119.950 0.043 0.000 2.134 84 F HA -0.062 4.465 4.527 0.000 0.000 0.299 84 F C 2.545 178.416 175.800 0.117 0.000 1.097 84 F CA 0.715 58.777 58.000 0.104 0.000 1.264 84 F CB -0.666 38.346 39.000 0.020 0.000 1.001 84 F HN -0.096 nan 8.300 nan 0.000 0.479 85 M N -0.704 119.037 119.600 0.235 0.000 2.117 85 M HA -0.228 4.253 4.480 0.000 0.000 0.262 85 M C 2.197 178.564 176.300 0.111 0.000 1.065 85 M CA 1.629 57.021 55.300 0.154 0.000 1.114 85 M CB -0.684 31.966 32.600 0.083 0.000 1.361 85 M HN 0.143 nan 8.290 nan 0.000 0.408 86 L N -0.528 120.734 121.223 0.065 0.000 2.093 86 L HA -0.187 4.153 4.340 0.000 0.000 0.208 86 L C 2.589 179.452 176.870 -0.012 0.000 1.085 86 L CA 0.794 55.649 54.840 0.024 0.000 0.755 86 L CB -0.563 41.495 42.059 -0.001 0.000 0.904 86 L HN 0.314 nan 8.230 nan 0.000 0.435 87 Q N -0.878 118.892 119.800 -0.050 0.000 2.331 87 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 87 Q C 0.173 175.871 176.000 -0.504 0.000 0.944 87 Q CA 0.930 56.576 55.803 -0.263 0.000 0.892 87 Q CB 0.268 28.839 28.738 -0.278 0.000 0.983 87 Q HN 0.565 nan 8.270 nan 0.000 0.482 88 H N -0.929 118.200 119.070 0.098 0.000 2.490 88 H HA 0.216 4.772 4.556 0.000 0.000 0.230 88 H C -1.948 173.433 175.328 0.088 0.000 1.417 88 H CA -1.665 54.431 56.048 0.079 0.000 1.449 88 H CB 1.278 31.081 29.762 0.070 0.000 1.649 88 H HN -0.038 nan 8.280 nan 0.000 0.519 89 P HA -0.085 nan 4.420 nan 0.000 0.225 89 P C 1.676 179.129 177.300 0.255 0.000 1.148 89 P CA 0.617 63.833 63.100 0.193 0.000 0.779 89 P CB 0.441 32.241 31.700 0.167 0.000 0.780 90 I N -0.943 119.736 120.570 0.181 0.000 2.700 90 I HA -0.186 3.984 4.170 0.000 0.000 0.261 90 I C 1.632 177.847 176.117 0.162 0.000 1.219 90 I CA 0.929 62.331 61.300 0.171 0.000 1.463 90 I CB -0.127 37.926 38.000 0.088 0.000 1.092 90 I HN -0.112 nan 8.210 nan 0.000 0.452 91 L N 0.576 121.889 121.223 0.151 0.000 2.362 91 L HA -0.033 4.307 4.340 0.000 0.000 0.219 91 L C 0.791 177.709 176.870 0.080 0.000 1.134 91 L CA 0.403 55.311 54.840 0.113 0.000 0.807 91 L CB -0.278 41.859 42.059 0.131 0.000 0.927 91 L HN 0.126 nan 8.230 nan 0.000 0.447 92 I N 0.718 121.339 120.570 0.085 0.000 2.379 92 I HA 0.005 4.175 4.170 0.000 0.000 0.290 92 I C 0.565 176.611 176.117 -0.118 0.000 1.063 92 I CA -0.209 61.063 61.300 -0.046 0.000 1.351 92 I CB 0.192 38.118 38.000 -0.123 0.000 1.410 92 I HN 0.113 nan 8.210 nan 0.000 0.505 93 N N 6.850 125.482 118.700 -0.112 0.000 2.326 93 N HA 0.285 5.025 4.740 0.000 0.000 0.239 93 N C -0.417 174.980 175.510 -0.189 0.000 1.301 93 N CA -0.019 52.968 53.050 -0.105 0.000 0.909 93 N CB 0.686 39.130 38.487 -0.073 0.000 1.156 93 N HN 0.549 nan 8.380 nan 0.000 0.462 94 R N 0.252 120.687 120.500 -0.109 0.000 2.739 94 R HA 0.554 4.894 4.340 0.000 0.000 0.271 94 R C -3.288 173.010 176.300 -0.004 0.000 1.010 94 R CA -1.547 54.496 56.100 -0.096 0.000 0.897 94 R CB 0.862 31.151 30.300 -0.018 0.000 1.236 94 R HN 0.332 nan 8.270 nan 0.000 0.466 95 P HA 0.433 nan 4.420 nan 0.000 0.284 95 P C -0.365 176.944 177.300 0.015 0.000 1.258 95 P CA -0.642 62.489 63.100 0.052 0.000 0.824 95 P CB 1.222 32.998 31.700 0.127 0.000 1.038 96 I N 1.785 122.372 120.570 0.028 0.000 2.331 96 I HA 0.291 4.461 4.170 0.000 0.000 0.292 96 I C 0.008 176.219 176.117 0.157 0.000 0.998 96 I CA -0.809 60.517 61.300 0.042 0.000 1.267 96 I CB 1.480 39.432 38.000 -0.080 0.000 1.386 96 I HN 0.000 nan 8.210 nan 0.000 0.476 97 V N 7.083 127.053 119.914 0.093 0.000 2.540 97 V HA 0.425 4.545 4.120 0.000 0.000 0.302 97 V C -0.219 175.918 176.094 0.070 0.000 1.035 97 V CA -0.711 61.637 62.300 0.080 0.000 0.873 97 V CB 2.164 34.004 31.823 0.029 0.000 0.992 97 V HN 0.381 nan 8.190 nan 0.000 0.428 98 V N 3.994 123.953 119.914 0.076 0.000 2.417 98 V HA 0.764 4.884 4.120 0.000 0.000 0.291 98 V C 0.268 176.376 176.094 0.023 0.000 1.024 98 V CA -0.221 62.114 62.300 0.057 0.000 0.861 98 V CB 1.735 33.612 31.823 0.090 0.000 0.985 98 V HN 1.069 nan 8.190 nan 0.000 0.436 99 T N 2.070 116.631 114.554 0.013 0.000 2.864 99 T HA 0.545 4.896 4.350 0.000 0.000 0.289 99 T C -2.347 172.355 174.700 0.003 0.000 1.082 99 T CA -2.029 60.072 62.100 0.002 0.000 1.009 99 T CB 2.237 71.101 68.868 -0.007 0.000 1.234 99 T HN 0.308 nan 8.240 nan 0.000 0.526 100 P HA 0.092 nan 4.420 nan 0.000 0.221 100 P C 1.437 178.737 177.300 -0.000 0.000 1.145 100 P CA 0.758 63.858 63.100 -0.000 0.000 0.795 100 P CB -0.043 31.656 31.700 -0.003 0.000 0.775 101 L N -2.810 118.412 121.223 -0.002 0.000 2.313 101 L HA 0.199 4.539 4.340 0.000 0.000 0.214 101 L C 1.311 178.180 176.870 -0.001 0.000 1.119 101 L CA 0.643 55.481 54.840 -0.003 0.000 0.809 101 L CB -0.573 41.482 42.059 -0.006 0.000 0.933 101 L HN 0.119 nan 8.230 nan 0.000 0.449 102 G N -1.306 107.495 108.800 0.001 0.000 2.343 102 G HA2 0.155 4.115 3.960 0.000 0.000 0.289 102 G HA3 0.155 4.115 3.960 0.000 0.000 0.289 102 G C -1.300 173.604 174.900 0.007 0.000 1.295 102 G CA -0.694 44.408 45.100 0.003 0.000 0.869 102 G HN -0.230 nan 8.290 nan 0.000 0.522 103 T N 1.182 115.739 114.554 0.006 0.000 2.824 103 T HA 0.807 5.157 4.350 0.000 0.000 0.282 103 T C -0.528 174.171 174.700 -0.001 0.000 0.993 103 T CA -0.687 61.419 62.100 0.009 0.000 0.967 103 T CB 1.637 70.511 68.868 0.010 0.000 0.960 103 T HN 0.570 nan 8.240 nan 0.000 0.441 104 R N 1.702 122.202 120.500 0.000 0.000 2.725 104 R HA 0.441 4.781 4.340 0.000 0.000 0.277 104 R C -1.322 174.970 176.300 -0.013 0.000 0.987 104 R CA -1.118 54.977 56.100 -0.009 0.000 0.901 104 R CB 1.809 32.103 30.300 -0.009 0.000 1.207 104 R HN 0.505 nan 8.270 nan 0.000 0.463 105 L N 2.167 123.375 121.223 -0.025 0.000 2.342 105 L HA 0.239 4.579 4.340 0.000 0.000 0.285 105 L C -0.447 176.412 176.870 -0.018 0.000 1.095 105 L CA -0.199 54.623 54.840 -0.031 0.000 0.843 105 L CB 0.146 42.180 42.059 -0.042 0.000 1.201 105 L HN 0.620 nan 8.230 nan 0.000 0.445 106 C N 6.188 125.482 119.300 -0.010 0.000 2.861 106 C HA 0.376 4.836 4.460 0.000 0.000 0.542 106 C C 0.623 175.612 174.990 -0.002 0.000 1.074 106 C CA -0.564 58.450 59.018 -0.006 0.000 1.232 106 C CB -1.921 25.817 27.740 -0.003 0.000 1.433 106 C HN 0.657 nan 8.230 nan 0.000 0.606 107 R N 2.587 123.083 120.500 -0.006 0.000 2.422 107 R HA 0.385 4.725 4.340 0.000 0.000 0.307 107 R C -2.400 173.898 176.300 -0.003 0.000 1.004 107 R CA -0.856 55.242 56.100 -0.003 0.000 0.882 107 R CB 1.616 31.910 30.300 -0.010 0.000 1.164 107 R HN 0.422 nan 8.270 nan 0.000 0.489 108 P HA 0.053 nan 4.420 nan 0.000 0.274 108 P C 0.595 177.899 177.300 0.007 0.000 1.256 108 P CA -0.414 62.692 63.100 0.009 0.000 0.795 108 P CB 0.895 32.603 31.700 0.014 0.000 1.038 109 S N 0.022 115.731 115.700 0.016 0.000 2.383 109 S HA -0.208 4.262 4.470 0.000 0.000 0.229 109 S C 1.438 176.022 174.600 -0.027 0.000 1.030 109 S CA 1.243 59.445 58.200 0.004 0.000 1.002 109 S CB -0.957 62.258 63.200 0.024 0.000 0.829 109 S HN 0.701 nan 8.310 nan 0.000 0.467 110 E N 1.723 121.912 120.200 -0.018 0.000 2.472 110 E HA -0.030 4.320 4.350 0.000 0.000 0.200 110 E C 1.790 178.369 176.600 -0.035 0.000 1.046 110 E CA 0.672 57.049 56.400 -0.038 0.000 0.871 110 E CB -0.812 28.883 29.700 -0.008 0.000 0.806 110 E HN 0.476 nan 8.360 nan 0.000 0.533 111 V N 1.509 121.409 119.914 -0.023 0.000 2.453 111 V HA -0.246 3.874 4.120 0.000 0.000 0.252 111 V C 2.481 178.557 176.094 -0.030 0.000 1.068 111 V CA 1.616 63.904 62.300 -0.021 0.000 1.070 111 V CB -0.571 31.243 31.823 -0.015 0.000 0.664 111 V HN 0.244 nan 8.190 nan 0.000 0.461 112 V N -0.197 119.691 119.914 -0.044 0.000 2.720 112 V HA -0.213 3.907 4.120 0.000 0.000 0.256 112 V C 2.096 178.155 176.094 -0.058 0.000 1.082 112 V CA 1.767 64.036 62.300 -0.051 0.000 1.101 112 V CB -0.269 31.513 31.823 -0.068 0.000 0.693 112 V HN 0.554 nan 8.190 nan 0.000 0.479 113 L N -0.326 120.859 121.223 -0.064 0.000 2.265 113 L HA -0.158 4.182 4.340 0.000 0.000 0.215 113 L C 2.201 179.050 176.870 -0.036 0.000 1.117 113 L CA 1.492 56.298 54.840 -0.057 0.000 0.782 113 L CB -0.745 41.282 42.059 -0.053 0.000 0.914 113 L HN 0.339 nan 8.230 nan 0.000 0.441 114 D N 0.595 120.978 120.400 -0.029 0.000 2.144 114 D HA -0.137 4.503 4.640 0.000 0.000 0.199 114 D C 1.951 178.239 176.300 -0.019 0.000 0.984 114 D CA 1.442 55.430 54.000 -0.020 0.000 0.834 114 D CB 0.042 40.833 40.800 -0.016 0.000 0.955 114 D HN 0.569 nan 8.370 nan 0.000 0.465 115 I N -2.588 117.969 120.570 -0.022 0.000 4.018 115 I HA 0.188 4.358 4.170 0.000 0.000 0.337 115 I C 0.063 176.167 176.117 -0.021 0.000 1.327 115 I CA -0.244 61.046 61.300 -0.017 0.000 1.100 115 I CB 0.055 38.048 38.000 -0.012 0.000 1.025 115 I HN -0.255 nan 8.210 nan 0.000 0.396 116 L N 2.039 123.244 121.223 -0.029 0.000 2.361 116 L HA 0.214 4.554 4.340 0.000 0.000 0.278 116 L C 1.207 178.063 176.870 -0.024 0.000 1.113 116 L CA 0.184 55.005 54.840 -0.032 0.000 0.849 116 L CB 1.181 43.212 42.059 -0.047 0.000 1.155 116 L HN 0.261 nan 8.230 nan 0.000 0.452 117 Q N 1.012 120.800 119.800 -0.020 0.000 2.119 117 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 117 Q C -0.300 175.692 176.000 -0.014 0.000 0.972 117 Q CA 0.874 56.669 55.803 -0.015 0.000 0.847 117 Q CB 0.278 29.009 28.738 -0.012 0.000 0.903 117 Q HN 0.623 nan 8.270 nan 0.000 0.433 118 D N -0.015 120.375 120.400 -0.017 0.000 2.163 118 D HA 0.372 5.012 4.640 0.000 0.000 0.248 118 D C -0.704 175.586 176.300 -0.016 0.000 1.035 118 D CA -0.185 53.806 54.000 -0.014 0.000 0.872 118 D CB 1.308 42.101 40.800 -0.012 0.000 1.183 118 D HN 0.129 nan 8.370 nan 0.000 0.445 119 A N 2.396 125.209 122.820 -0.011 0.000 2.466 119 A HA 0.061 4.381 4.320 0.000 0.000 0.238 119 A C 0.598 178.178 177.584 -0.008 0.000 1.074 119 A CA -0.351 51.680 52.037 -0.010 0.000 0.774 119 A CB 0.183 19.181 19.000 -0.002 0.000 1.015 119 A HN 0.398 nan 8.150 nan 0.000 0.498 120 Q N 0.600 120.395 119.800 -0.008 0.000 2.304 120 Q HA -0.011 4.330 4.340 0.000 0.000 0.301 120 Q C 0.493 176.506 176.000 0.022 0.000 1.063 120 Q CA 0.602 56.407 55.803 0.005 0.000 0.947 120 Q CB 0.464 29.214 28.738 0.019 0.000 1.201 120 Q HN 0.730 nan 8.270 nan 0.000 0.389 121 K N 0.444 120.862 120.400 0.029 0.000 2.459 121 K HA 0.109 4.429 4.320 0.000 0.000 0.193 121 K C 0.758 177.379 176.600 0.035 0.000 1.030 121 K CA 0.574 56.877 56.287 0.027 0.000 1.026 121 K CB 0.460 32.975 32.500 0.025 0.000 0.809 121 K HN 0.733 nan 8.250 nan 0.000 0.504 122 G N -0.217 108.614 108.800 0.051 0.000 2.488 122 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 122 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 122 G C -1.620 173.326 174.900 0.077 0.000 1.339 122 G CA -0.573 44.557 45.100 0.050 0.000 0.803 122 G HN 0.067 nan 8.290 nan 0.000 0.482 123 A N -0.798 122.059 122.820 0.061 0.000 2.507 123 A HA 0.556 4.876 4.320 0.000 0.000 0.235 123 A C -0.841 176.816 177.584 0.123 0.000 1.070 123 A CA 0.385 52.467 52.037 0.076 0.000 0.768 123 A CB 0.123 19.141 19.000 0.030 0.000 1.011 123 A HN 1.500 nan 8.150 nan 0.000 0.502 124 F N 0.801 120.752 119.950 0.001 0.000 2.539 124 F HA 0.540 5.067 4.527 0.000 0.000 0.318 124 F C -0.159 175.643 175.800 0.002 0.000 1.135 124 F CA 0.002 58.002 58.000 0.001 0.000 0.915 124 F CB 2.236 41.237 39.000 0.001 0.000 1.176 124 F HN 0.482 nan 8.300 nan 0.000 0.440 125 T N 5.794 119.929 114.554 -0.699 0.000 2.841 125 T HA 0.332 4.682 4.350 0.000 0.000 0.285 125 T C -0.450 173.887 174.700 -0.606 0.000 0.991 125 T CA -0.887 60.964 62.100 -0.415 0.000 0.966 125 T CB 1.371 70.092 68.868 -0.245 0.000 0.962 125 T HN 0.474 nan 8.240 nan 0.000 0.438 126 K N 1.799 122.089 120.400 -0.183 0.000 2.344 126 K HA 0.010 4.330 4.320 0.000 0.000 0.260 126 K C 1.691 178.240 176.600 -0.085 0.000 0.988 126 K CA -0.144 56.126 56.287 -0.028 0.000 0.909 126 K CB 0.653 33.215 32.500 0.103 0.000 0.968 126 K HN 0.789 nan 8.250 nan 0.000 0.505 127 E N 0.977 121.168 120.200 -0.016 0.000 2.204 127 E HA -0.226 4.124 4.350 0.000 0.000 0.195 127 E C 0.625 177.213 176.600 -0.020 0.000 0.990 127 E CA 1.613 57.998 56.400 -0.024 0.000 0.821 127 E CB -0.075 29.635 29.700 0.017 0.000 0.750 127 E HN 0.623 nan 8.360 nan 0.000 0.477 128 D N -0.180 120.217 120.400 -0.005 0.000 2.328 128 D HA 0.077 4.717 4.640 0.000 0.000 0.226 128 D C 1.303 177.594 176.300 -0.015 0.000 1.066 128 D CA 0.543 54.540 54.000 -0.005 0.000 0.861 128 D CB 0.439 41.243 40.800 0.007 0.000 0.912 128 D HN 0.366 nan 8.370 nan 0.000 0.521 129 G N 0.500 109.281 108.800 -0.032 0.000 2.175 129 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 129 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 129 G C -0.017 174.867 174.900 -0.027 0.000 0.982 129 G CA 0.066 45.142 45.100 -0.038 0.000 0.641 129 G HN 0.554 nan 8.290 nan 0.000 0.527 130 E N 1.437 121.632 120.200 -0.009 0.000 2.328 130 E HA 0.312 4.662 4.350 0.000 0.000 0.265 130 E C 0.371 176.979 176.600 0.015 0.000 1.057 130 E CA -0.256 56.150 56.400 0.010 0.000 0.916 130 E CB 0.199 29.916 29.700 0.030 0.000 0.993 130 E HN 0.391 nan 8.360 nan 0.000 0.446 131 K N 3.081 123.489 120.400 0.013 0.000 2.368 131 K HA 0.086 4.406 4.320 0.000 0.000 0.282 131 K C 0.436 177.075 176.600 0.066 0.000 1.035 131 K CA -0.500 55.801 56.287 0.023 0.000 0.973 131 K CB 1.499 34.007 32.500 0.013 0.000 0.957 131 K HN 0.338 nan 8.250 nan 0.000 0.474 132 V N 2.000 121.986 119.914 0.119 0.000 2.721 132 V HA 0.005 4.125 4.120 0.000 0.000 0.236 132 V C 0.251 176.411 176.094 0.110 0.000 1.116 132 V CA 0.223 62.610 62.300 0.145 0.000 1.148 132 V CB 0.930 32.913 31.823 0.266 0.000 0.886 132 V HN 0.667 nan 8.190 nan 0.000 0.490 133 V N -0.019 119.977 119.914 0.136 0.000 2.789 133 V HA 0.722 4.842 4.120 0.000 0.000 0.311 133 V C -0.990 175.150 176.094 0.077 0.000 1.073 133 V CA -0.919 61.435 62.300 0.091 0.000 0.921 133 V CB 1.780 33.653 31.823 0.083 0.000 1.009 133 V HN 0.481 nan 8.190 nan 0.000 0.426 134 D N 2.192 122.621 120.400 0.048 0.000 2.478 134 D HA 0.242 4.883 4.640 0.000 0.000 0.269 134 D C 0.809 177.129 176.300 0.034 0.000 1.232 134 D CA -0.339 53.681 54.000 0.034 0.000 1.059 134 D CB 0.684 41.497 40.800 0.023 0.000 1.104 134 D HN 0.489 nan 8.370 nan 0.000 0.566 135 E N -0.606 119.608 120.200 0.024 0.000 2.204 135 E HA -0.084 4.266 4.350 0.000 0.000 0.194 135 E C 1.789 178.401 176.600 0.021 0.000 0.989 135 E CA 1.098 57.511 56.400 0.023 0.000 0.824 135 E CB -0.381 29.328 29.700 0.014 0.000 0.756 135 E HN 0.605 nan 8.360 nan 0.000 0.477 136 A N -0.416 122.415 122.820 0.018 0.000 2.119 136 A HA 0.155 4.475 4.320 0.000 0.000 0.216 136 A C 1.736 179.330 177.584 0.017 0.000 1.152 136 A CA 1.412 53.458 52.037 0.015 0.000 0.708 136 A CB -0.101 18.907 19.000 0.012 0.000 0.805 136 A HN 0.307 nan 8.150 nan 0.000 0.460 137 G N -1.151 107.663 108.800 0.022 0.000 2.179 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 137 G C 0.214 175.126 174.900 0.021 0.000 0.990 137 G CA 0.333 45.446 45.100 0.023 0.000 0.646 137 G HN 0.675 nan 8.290 nan 0.000 0.517 138 K N 0.955 121.367 120.400 0.021 0.000 2.276 138 K HA 0.446 4.766 4.320 0.000 0.000 0.283 138 K C 0.665 177.279 176.600 0.024 0.000 1.044 138 K CA -0.836 55.461 56.287 0.018 0.000 0.944 138 K CB 0.345 32.854 32.500 0.015 0.000 1.012 138 K HN 0.018 nan 8.250 nan 0.000 0.472 139 R N 3.448 123.961 120.500 0.020 0.000 2.570 139 R HA 0.127 4.467 4.340 0.000 0.000 0.277 139 R C 0.014 176.329 176.300 0.024 0.000 1.039 139 R CA 0.167 56.282 56.100 0.024 0.000 1.065 139 R CB -0.048 30.262 30.300 0.017 0.000 0.964 139 R HN 0.578 nan 8.270 nan 0.000 0.428 140 L N 0.000 121.241 121.223 0.030 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.027 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502