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 2qgf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDA IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 1.155 115.740 114.554 0.052 0.000 2.800 2 T HA 0.103 4.453 4.350 -0.000 0.000 0.283 2 T C -0.875 173.910 174.700 0.140 0.000 0.999 2 T CA 0.889 63.033 62.100 0.075 0.000 1.176 2 T CB -0.590 68.309 68.868 0.051 0.000 0.973 2 T HN 0.478 nan 8.240 nan 0.000 0.519 3 H N 2.574 121.648 119.070 0.008 0.000 2.866 3 H HA 0.331 4.887 4.556 -0.000 0.000 0.287 3 H C -0.955 174.378 175.328 0.007 0.000 1.106 3 H CA -1.006 55.047 56.048 0.009 0.000 1.396 3 H CB 0.532 30.299 29.762 0.009 0.000 1.469 3 H HN 0.542 nan 8.280 nan 0.000 0.500 4 D N 3.369 123.682 120.400 -0.145 0.000 2.308 4 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 4 D C -0.644 175.500 176.300 -0.260 0.000 1.059 4 D CA -0.517 53.381 54.000 -0.171 0.000 0.830 4 D CB 0.953 41.713 40.800 -0.067 0.000 1.161 4 D HN 0.581 nan 8.370 nan 0.000 0.494 5 N N 3.246 121.789 118.700 -0.261 0.000 2.660 5 N HA 0.190 4.930 4.740 -0.000 0.000 0.316 5 N C 0.252 175.699 175.510 -0.105 0.000 1.774 5 N CA -0.293 52.635 53.050 -0.203 0.000 0.946 5 N CB 1.242 39.583 38.487 -0.242 0.000 1.322 5 N HN 0.355 nan 8.380 nan 0.000 0.492 6 K N -0.662 119.692 120.400 -0.078 0.000 2.971 6 K HA 0.270 4.590 4.320 -0.000 0.000 0.223 6 K C -0.122 176.458 176.600 -0.033 0.000 1.864 6 K CA 0.120 56.378 56.287 -0.049 0.000 1.245 6 K CB 0.364 32.837 32.500 -0.045 0.000 2.182 6 K HN -0.064 nan 8.250 nan 0.000 0.504 7 L N 3.379 124.584 121.223 -0.031 0.000 2.769 7 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 7 L C 0.247 177.107 176.870 -0.015 0.000 1.163 7 L CA -0.027 54.802 54.840 -0.019 0.000 0.962 7 L CB 0.185 42.235 42.059 -0.016 0.000 1.258 7 L HN 0.221 nan 8.230 nan 0.000 0.513 8 Q N 0.615 120.402 119.800 -0.021 0.000 2.369 8 Q HA 0.021 4.361 4.340 -0.000 0.000 0.295 8 Q C 0.042 176.044 176.000 0.004 0.000 1.075 8 Q CA 0.230 56.026 55.803 -0.011 0.000 0.941 8 Q CB 0.691 29.418 28.738 -0.019 0.000 1.260 8 Q HN 0.026 nan 8.270 nan 0.000 0.417 9 V N 2.968 122.889 119.914 0.012 0.000 2.740 9 V HA -0.038 4.082 4.120 -0.000 0.000 0.303 9 V C 0.855 176.965 176.094 0.027 0.000 1.054 9 V CA -0.079 62.231 62.300 0.017 0.000 1.106 9 V CB 0.372 32.205 31.823 0.017 0.000 0.957 9 V HN 0.892 nan 8.190 nan 0.000 0.486 10 E N 3.800 124.017 120.200 0.028 0.000 2.366 10 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 10 E C 0.122 176.753 176.600 0.052 0.000 1.015 10 E CA -0.319 56.106 56.400 0.043 0.000 0.906 10 E CB 0.679 30.403 29.700 0.040 0.000 0.979 10 E HN 0.710 nan 8.360 nan 0.000 0.443 11 A N 4.295 127.165 122.820 0.084 0.000 2.386 11 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 11 A C 0.486 178.100 177.584 0.051 0.000 1.089 11 A CA -0.546 51.544 52.037 0.089 0.000 0.790 11 A CB 0.085 19.183 19.000 0.164 0.000 1.042 11 A HN 0.762 nan 8.150 nan 0.000 0.497 12 I N -1.638 118.911 120.570 -0.035 0.000 2.493 12 I HA 0.477 4.647 4.170 -0.000 0.000 0.298 12 I C 0.762 176.662 176.117 -0.362 0.000 0.998 12 I CA -0.806 60.411 61.300 -0.139 0.000 1.137 12 I CB 1.798 39.722 38.000 -0.126 0.000 1.310 12 I HN 0.847 nan 8.210 nan 0.000 0.445 13 K N 4.548 124.623 120.400 -0.542 0.000 2.031 13 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 13 K C 0.627 176.950 176.600 -0.462 0.000 1.049 13 K CA 0.864 56.580 56.287 -0.952 0.000 0.939 13 K CB 0.310 32.402 32.500 -0.681 0.000 0.717 13 K HN 0.808 nan 8.250 nan 0.000 0.438 14 R N -1.106 119.237 120.500 -0.262 0.000 2.604 14 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 14 R C -1.008 175.163 176.300 -0.213 0.000 1.020 14 R CA -0.013 56.004 56.100 -0.139 0.000 0.899 14 R CB 2.050 32.336 30.300 -0.025 0.000 1.205 14 R HN 0.375 nan 8.270 nan 0.000 0.450 15 G N 0.841 109.433 108.800 -0.347 0.000 2.403 15 G HA2 0.089 4.049 3.960 -0.000 0.000 0.223 15 G HA3 0.089 4.049 3.960 -0.000 0.000 0.223 15 G C -1.499 173.048 174.900 -0.589 0.000 1.287 15 G CA -0.530 44.200 45.100 -0.617 0.000 0.982 15 G HN 0.530 nan 8.290 nan 0.000 0.471 16 T N -0.145 114.164 114.554 -0.409 0.000 2.876 16 T HA 0.652 5.002 4.350 -0.000 0.000 0.289 16 T C -1.032 173.576 174.700 -0.153 0.000 1.014 16 T CA -0.362 61.586 62.100 -0.253 0.000 0.986 16 T CB 2.092 70.821 68.868 -0.231 0.000 1.021 16 T HN 0.849 nan 8.240 nan 0.000 0.458 17 V N 4.011 123.866 119.914 -0.098 0.000 2.483 17 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 17 V C -0.550 175.515 176.094 -0.048 0.000 1.027 17 V CA -0.765 61.496 62.300 -0.064 0.000 0.855 17 V CB 1.499 33.295 31.823 -0.044 0.000 0.995 17 V HN 0.785 nan 8.190 nan 0.000 0.424 18 I N 4.499 125.043 120.570 -0.043 0.000 2.307 18 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 18 I C -0.360 175.747 176.117 -0.016 0.000 1.021 18 I CA -0.071 61.209 61.300 -0.034 0.000 1.224 18 I CB 1.327 39.301 38.000 -0.044 0.000 1.376 18 I HN 0.530 nan 8.210 nan 0.000 0.470 19 D N 4.576 124.970 120.400 -0.010 0.000 2.392 19 D HA 0.647 5.286 4.640 -0.000 0.000 0.246 19 D C 0.514 176.818 176.300 0.005 0.000 1.013 19 D CA 0.117 54.117 54.000 0.001 0.000 0.993 19 D CB 1.910 42.711 40.800 0.001 0.000 1.219 19 D HN 0.638 nan 8.370 nan 0.000 0.538 20 A N 0.739 123.566 122.820 0.012 0.000 2.899 20 A HA -0.221 4.099 4.320 -0.000 0.000 0.257 20 A C 0.513 178.109 177.584 0.021 0.000 1.335 20 A CA 0.798 52.844 52.037 0.015 0.000 0.924 20 A CB -2.551 16.455 19.000 0.011 0.000 1.105 20 A HN 0.488 nan 8.150 nan 0.000 0.765 21 I N 1.894 122.478 120.570 0.023 0.000 2.598 21 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 21 I C -1.337 174.805 176.117 0.041 0.000 1.140 21 I CA -1.466 59.855 61.300 0.035 0.000 1.420 21 I CB 0.443 38.465 38.000 0.037 0.000 1.387 21 I HN 0.191 nan 8.210 nan 0.000 0.553 22 P HA 0.055 nan 4.420 nan 0.000 0.269 22 P C -0.413 176.918 177.300 0.052 0.000 1.209 22 P CA -0.332 62.796 63.100 0.046 0.000 0.776 22 P CB 0.663 32.394 31.700 0.051 0.000 0.876 23 A N 3.047 125.893 122.820 0.043 0.000 2.555 23 A HA -0.030 4.290 4.320 -0.000 0.000 0.233 23 A C 1.153 178.770 177.584 0.054 0.000 1.060 23 A CA 0.433 52.496 52.037 0.043 0.000 0.759 23 A CB -0.552 18.466 19.000 0.030 0.000 0.995 23 A HN 0.688 nan 8.150 nan 0.000 0.506 24 Q N -1.014 118.822 119.800 0.060 0.000 2.282 24 Q HA -0.197 4.143 4.340 -0.000 0.000 0.182 24 Q C 0.893 176.956 176.000 0.104 0.000 0.609 24 Q CA 1.692 57.540 55.803 0.075 0.000 1.397 24 Q CB -1.349 27.424 28.738 0.059 0.000 1.458 24 Q HN 0.799 nan 8.270 nan 0.000 0.852 25 I N -1.356 119.275 120.570 0.101 0.000 3.265 25 I HA 0.027 4.197 4.170 -0.000 0.000 0.282 25 I C 2.340 178.514 176.117 0.096 0.000 1.207 25 I CA 1.414 62.780 61.300 0.109 0.000 1.449 25 I CB -1.065 37.010 38.000 0.125 0.000 1.121 25 I HN 0.210 nan 8.210 nan 0.000 0.442 26 G N 1.062 109.923 108.800 0.103 0.000 2.469 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 26 G C 1.643 176.622 174.900 0.132 0.000 1.150 26 G CA 0.580 45.739 45.100 0.099 0.000 0.763 26 G HN 0.280 nan 8.290 nan 0.000 0.561 27 F N 1.477 121.428 119.950 0.001 0.000 2.186 27 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 27 F C 2.537 178.324 175.800 -0.021 0.000 1.090 27 F CA 1.617 59.613 58.000 -0.007 0.000 1.307 27 F CB -0.185 38.810 39.000 -0.007 0.000 1.019 27 F HN 0.168 nan 8.300 nan 0.000 0.489 28 K N 0.374 120.752 120.400 -0.037 0.000 2.057 28 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 28 K C 2.117 178.583 176.600 -0.223 0.000 1.049 28 K CA 1.771 57.955 56.287 -0.171 0.000 0.931 28 K CB -0.357 32.087 32.500 -0.093 0.000 0.714 28 K HN 0.362 nan 8.250 nan 0.000 0.440 29 L N 0.827 121.993 121.223 -0.095 0.000 2.042 29 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 29 L C 2.398 179.302 176.870 0.057 0.000 1.076 29 L CA 1.115 55.987 54.840 0.053 0.000 0.749 29 L CB -0.507 41.589 42.059 0.061 0.000 0.893 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 L N -0.942 120.236 121.223 -0.075 0.000 2.017 30 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 30 L C 2.720 179.479 176.870 -0.185 0.000 1.073 30 L CA 1.221 55.998 54.840 -0.105 0.000 0.745 30 L CB -0.578 41.398 42.059 -0.137 0.000 0.894 30 L HN 0.187 nan 8.230 nan 0.000 0.432 31 S N 0.237 115.724 115.700 -0.355 0.000 2.349 31 S HA -0.159 4.311 4.470 -0.000 0.000 0.216 31 S C 1.983 176.418 174.600 -0.275 0.000 1.033 31 S CA 1.217 59.202 58.200 -0.358 0.000 1.021 31 S CB -0.609 62.318 63.200 -0.454 0.000 0.968 31 S HN 0.247 nan 8.310 nan 0.000 0.426 32 L N -0.154 120.857 121.223 -0.353 0.000 2.021 32 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 32 L C 1.830 178.351 176.870 -0.581 0.000 1.074 32 L CA 1.659 56.177 54.840 -0.536 0.000 0.760 32 L CB -0.553 40.991 42.059 -0.858 0.000 0.889 32 L HN 0.292 nan 8.230 nan 0.000 0.433 33 F N -0.786 119.077 119.950 -0.145 0.000 2.693 33 F HA 0.111 4.638 4.527 -0.000 0.000 0.303 33 F C 0.700 176.456 175.800 -0.075 0.000 1.097 33 F CA -0.389 57.557 58.000 -0.091 0.000 1.330 33 F CB -0.130 38.821 39.000 -0.081 0.000 1.067 33 F HN -0.150 nan 8.300 nan 0.000 0.565 34 K N 0.366 120.769 120.400 0.005 0.000 3.077 34 K HA -0.200 4.120 4.320 -0.000 0.000 0.264 34 K C 0.753 177.362 176.600 0.016 0.000 1.008 34 K CA 0.247 56.528 56.287 -0.010 0.000 0.740 34 K CB -2.099 30.397 32.500 -0.006 0.000 1.273 34 K HN 0.412 nan 8.250 nan 0.000 0.477 35 L N -0.836 120.401 121.223 0.022 0.000 2.376 35 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 35 L C 2.106 178.975 176.870 -0.003 0.000 1.133 35 L CA 1.681 56.529 54.840 0.014 0.000 0.816 35 L CB -0.398 41.669 42.059 0.012 0.000 0.933 35 L HN 0.555 nan 8.230 nan 0.000 0.449 36 T N -4.392 110.155 114.554 -0.011 0.000 3.067 36 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 36 T C 0.898 175.596 174.700 -0.003 0.000 1.105 36 T CA -0.055 62.042 62.100 -0.005 0.000 1.104 36 T CB -0.181 68.684 68.868 -0.004 0.000 0.925 36 T HN 0.246 nan 8.240 nan 0.000 0.498 37 E N 2.077 122.274 120.200 -0.005 0.000 2.222 37 E HA 0.315 4.665 4.350 -0.000 0.000 0.312 37 E C -0.226 176.375 176.600 0.001 0.000 1.263 37 E CA -0.211 56.188 56.400 -0.002 0.000 1.356 37 E CB -0.070 29.628 29.700 -0.003 0.000 1.180 37 E HN 0.316 nan 8.360 nan 0.000 0.494 38 T N -0.140 114.414 114.554 0.000 0.000 2.821 38 T HA 0.078 4.428 4.350 -0.000 0.000 0.306 38 T C -0.421 174.279 174.700 -0.001 0.000 1.313 38 T CA -0.758 61.342 62.100 -0.001 0.000 1.012 38 T CB 1.248 70.113 68.868 -0.005 0.000 1.298 38 T HN 0.291 nan 8.240 nan 0.000 0.502 39 D N 0.563 120.962 120.400 -0.001 0.000 2.389 39 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 39 D C 0.432 176.729 176.300 -0.005 0.000 1.055 39 D CA -0.058 53.941 54.000 -0.001 0.000 0.856 39 D CB 0.257 41.058 40.800 0.002 0.000 0.957 39 D HN 0.320 nan 8.370 nan 0.000 0.509 40 Q N 1.159 120.953 119.800 -0.010 0.000 2.524 40 Q HA 0.163 4.503 4.340 -0.000 0.000 0.246 40 Q C 0.053 176.041 176.000 -0.019 0.000 1.063 40 Q CA -0.002 55.790 55.803 -0.019 0.000 0.945 40 Q CB 0.825 29.544 28.738 -0.032 0.000 1.292 40 Q HN 0.083 nan 8.270 nan 0.000 0.518 41 R N 1.047 121.533 120.500 -0.024 0.000 2.370 41 R HA 0.247 4.587 4.340 -0.000 0.000 0.309 41 R C -0.359 175.924 176.300 -0.028 0.000 1.059 41 R CA 0.281 56.369 56.100 -0.021 0.000 0.981 41 R CB 0.056 30.343 30.300 -0.022 0.000 0.972 41 R HN 0.412 nan 8.270 nan 0.000 0.437 42 I N 2.215 122.775 120.570 -0.017 0.000 2.474 42 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 42 I C -0.293 175.819 176.117 -0.007 0.000 1.005 42 I CA -0.706 60.584 61.300 -0.018 0.000 1.113 42 I CB 2.476 40.471 38.000 -0.009 0.000 1.289 42 I HN 0.470 nan 8.210 nan 0.000 0.436 43 T N 6.438 120.987 114.554 -0.009 0.000 2.841 43 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 43 T C -0.408 174.296 174.700 0.006 0.000 0.991 43 T CA -0.337 61.763 62.100 -0.000 0.000 0.966 43 T CB 1.223 70.089 68.868 -0.004 0.000 0.962 43 T HN 0.266 nan 8.240 nan 0.000 0.438 44 I N 1.904 122.484 120.570 0.017 0.000 2.509 44 I HA 0.679 4.849 4.170 -0.000 0.000 0.293 44 I C 0.520 176.650 176.117 0.021 0.000 1.020 44 I CA -0.886 60.429 61.300 0.026 0.000 1.088 44 I CB 2.156 40.185 38.000 0.049 0.000 1.267 44 I HN 0.727 nan 8.210 nan 0.000 0.430 45 G N 6.597 115.410 108.800 0.021 0.000 2.544 45 G HA2 0.755 4.715 3.960 -0.000 0.000 0.313 45 G HA3 0.755 4.715 3.960 -0.000 0.000 0.313 45 G C -1.138 173.773 174.900 0.019 0.000 1.316 45 G CA -0.418 44.691 45.100 0.016 0.000 0.944 45 G HN 0.404 nan 8.290 nan 0.000 0.489 46 L N 2.047 123.276 121.223 0.011 0.000 2.365 46 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 46 L C 0.066 176.938 176.870 0.003 0.000 1.000 46 L CA -1.078 53.768 54.840 0.010 0.000 0.819 46 L CB 2.008 44.065 42.059 -0.002 0.000 1.284 46 L HN 0.569 nan 8.230 nan 0.000 0.418 47 N N 1.640 120.346 118.700 0.009 0.000 2.747 47 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 47 N C -0.401 175.113 175.510 0.007 0.000 1.107 47 N CA 0.628 53.682 53.050 0.007 0.000 0.707 47 N CB -1.003 37.483 38.487 -0.002 0.000 1.054 47 N HN 0.477 nan 8.380 nan 0.000 0.555 48 L N 1.161 122.390 121.223 0.011 0.000 2.485 48 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 48 L C -1.395 175.482 176.870 0.012 0.000 1.207 48 L CA -0.662 54.185 54.840 0.011 0.000 0.855 48 L CB 0.034 42.102 42.059 0.015 0.000 1.114 48 L HN -0.063 nan 8.230 nan 0.000 0.485 49 P HA 0.168 nan 4.420 nan 0.000 0.285 49 P C -1.197 176.113 177.300 0.015 0.000 1.259 49 P CA -0.404 62.702 63.100 0.011 0.000 0.794 49 P CB 1.406 33.110 31.700 0.008 0.000 0.940 50 S N 1.792 117.501 115.700 0.016 0.000 2.382 50 S HA 0.285 4.755 4.470 -0.000 0.000 0.228 50 S C 1.283 175.892 174.600 0.016 0.000 0.996 50 S CA -0.361 57.851 58.200 0.019 0.000 1.094 50 S CB 0.833 64.045 63.200 0.020 0.000 1.209 50 S HN 0.594 nan 8.310 nan 0.000 0.420 51 G N 2.141 110.950 108.800 0.015 0.000 2.562 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 51 G C 0.983 175.891 174.900 0.013 0.000 1.102 51 G CA 1.298 46.406 45.100 0.013 0.000 0.742 51 G HN 0.739 nan 8.290 nan 0.000 0.587 52 E N -0.280 119.929 120.200 0.014 0.000 2.171 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 52 E C 2.212 178.820 176.600 0.013 0.000 0.997 52 E CA 1.492 57.900 56.400 0.013 0.000 0.810 52 E CB -0.167 29.541 29.700 0.014 0.000 0.738 52 E HN 0.810 nan 8.360 nan 0.000 0.467 53 M N -4.553 115.056 119.600 0.014 0.000 2.204 53 M HA 0.423 4.903 4.480 -0.000 0.000 0.407 53 M C 1.084 177.393 176.300 0.015 0.000 0.920 53 M CA 0.227 55.536 55.300 0.015 0.000 1.037 53 M CB 1.482 34.092 32.600 0.017 0.000 2.010 53 M HN 0.108 nan 8.290 nan 0.000 0.674 54 G N 2.588 111.396 108.800 0.014 0.000 5.347 54 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.299 54 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.299 54 G C -0.012 174.895 174.900 0.013 0.000 1.492 54 G CA 0.081 45.188 45.100 0.012 0.000 0.991 54 G HN 0.464 nan 8.290 nan 0.000 0.749 55 R N 1.177 121.685 120.500 0.014 0.000 2.561 55 R HA 0.612 4.952 4.340 -0.000 0.000 0.297 55 R C -0.097 176.214 176.300 0.019 0.000 0.969 55 R CA -0.365 55.744 56.100 0.015 0.000 0.879 55 R CB 2.020 32.327 30.300 0.013 0.000 1.178 55 R HN 0.773 nan 8.270 nan 0.000 0.445 56 K N 0.570 120.983 120.400 0.020 0.000 2.466 56 K HA 0.518 4.838 4.320 -0.000 0.000 0.260 56 K C -1.197 175.418 176.600 0.026 0.000 1.011 56 K CA -1.015 55.286 56.287 0.025 0.000 0.871 56 K CB 1.753 34.267 32.500 0.023 0.000 1.404 56 K HN 0.148 nan 8.250 nan 0.000 0.450 57 D N 0.081 120.500 120.400 0.031 0.000 2.392 57 D HA 0.623 5.263 4.640 -0.000 0.000 0.246 57 D C -1.091 175.225 176.300 0.028 0.000 1.013 57 D CA -0.482 53.539 54.000 0.034 0.000 0.993 57 D CB 1.708 42.538 40.800 0.050 0.000 1.219 57 D HN 0.500 nan 8.370 nan 0.000 0.538 58 L N 0.294 121.532 121.223 0.026 0.000 2.591 58 L HA 0.519 4.859 4.340 -0.000 0.000 0.257 58 L C -1.813 175.065 176.870 0.014 0.000 0.935 58 L CA -0.408 54.443 54.840 0.017 0.000 0.873 58 L CB 1.630 43.698 42.059 0.015 0.000 1.397 58 L HN 0.347 nan 8.230 nan 0.000 0.414 59 I N 3.515 124.086 120.570 0.001 0.000 2.619 59 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 59 I C -1.044 175.057 176.117 -0.026 0.000 1.100 59 I CA -0.657 60.639 61.300 -0.006 0.000 1.043 59 I CB 2.229 40.225 38.000 -0.007 0.000 1.239 59 I HN 0.434 nan 8.210 nan 0.000 0.420 60 K N 6.513 126.894 120.400 -0.031 0.000 2.502 60 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 60 K C -1.418 175.142 176.600 -0.065 0.000 0.947 60 K CA -0.678 55.577 56.287 -0.053 0.000 0.834 60 K CB 2.475 34.949 32.500 -0.044 0.000 1.112 60 K HN 0.337 nan 8.250 nan 0.000 0.427 61 I N 2.015 122.526 120.570 -0.098 0.000 2.362 61 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 61 I C 0.173 176.198 176.117 -0.153 0.000 0.994 61 I CA -0.405 60.832 61.300 -0.106 0.000 1.158 61 I CB 1.568 39.503 38.000 -0.108 0.000 1.315 61 I HN 0.486 nan 8.210 nan 0.000 0.451 62 E N 5.849 125.974 120.200 -0.124 0.000 2.313 62 E HA 0.230 4.580 4.350 -0.000 0.000 0.276 62 E C -0.113 176.398 176.600 -0.147 0.000 1.031 62 E CA -0.158 56.158 56.400 -0.140 0.000 0.857 62 E CB 0.425 30.070 29.700 -0.092 0.000 1.040 62 E HN 0.569 nan 8.360 nan 0.000 0.408 63 N N 1.918 120.509 118.700 -0.181 0.000 2.721 63 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 63 N C -1.063 174.377 175.510 -0.117 0.000 1.072 63 N CA 1.012 53.999 53.050 -0.106 0.000 0.710 63 N CB -1.065 37.410 38.487 -0.020 0.000 0.993 63 N HN 0.337 nan 8.380 nan 0.000 0.547 64 T N 0.489 114.839 114.554 -0.339 0.000 2.912 64 T HA 0.663 5.012 4.350 -0.000 0.000 0.299 64 T C -0.755 173.616 174.700 -0.548 0.000 1.052 64 T CA -0.383 61.575 62.100 -0.238 0.000 0.996 64 T CB 1.314 70.097 68.868 -0.142 0.000 1.070 64 T HN 0.084 nan 8.240 nan 0.000 0.465 65 F N 1.927 121.863 119.950 -0.024 0.000 2.529 65 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 65 F C -0.299 175.485 175.800 -0.027 0.000 1.118 65 F CA -1.099 56.886 58.000 -0.026 0.000 0.915 65 F CB 1.382 40.368 39.000 -0.023 0.000 1.161 65 F HN 0.205 nan 8.300 nan 0.000 0.445 66 L N 3.023 124.308 121.223 0.104 0.000 2.289 66 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 66 L C 0.479 177.386 176.870 0.062 0.000 1.049 66 L CA -0.674 54.192 54.840 0.045 0.000 0.804 66 L CB 1.480 43.526 42.059 -0.021 0.000 1.195 66 L HN 0.741 nan 8.230 nan 0.000 0.428 67 S N 1.231 116.956 115.700 0.041 0.000 2.634 67 S HA 0.090 4.560 4.470 -0.000 0.000 0.261 67 S C 1.129 175.737 174.600 0.014 0.000 1.271 67 S CA -0.542 57.676 58.200 0.031 0.000 0.985 67 S CB 1.044 64.258 63.200 0.024 0.000 0.968 67 S HN 0.712 nan 8.310 nan 0.000 0.568 68 E N 1.342 121.548 120.200 0.010 0.000 2.085 68 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 68 E C 0.967 177.568 176.600 0.001 0.000 0.994 68 E CA 1.788 58.190 56.400 0.004 0.000 0.801 68 E CB -1.121 28.582 29.700 0.004 0.000 0.743 68 E HN 0.745 nan 8.360 nan 0.000 0.453 69 D N 1.508 121.912 120.400 0.007 0.000 2.084 69 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 69 D C 2.248 178.550 176.300 0.004 0.000 0.990 69 D CA 1.470 55.478 54.000 0.012 0.000 0.826 69 D CB -0.516 40.297 40.800 0.022 0.000 0.971 69 D HN 0.379 nan 8.370 nan 0.000 0.453 70 Q N 0.453 120.250 119.800 -0.004 0.000 2.112 70 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 70 Q C 2.469 178.409 176.000 -0.100 0.000 0.987 70 Q CA 1.052 56.833 55.803 -0.038 0.000 0.858 70 Q CB -0.132 28.587 28.738 -0.031 0.000 0.905 70 Q HN 0.157 nan 8.270 nan 0.000 0.420 71 V N 1.392 121.264 119.914 -0.070 0.000 2.358 71 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 71 V C 1.522 177.575 176.094 -0.069 0.000 1.047 71 V CA 1.920 64.171 62.300 -0.082 0.000 1.035 71 V CB -0.537 31.260 31.823 -0.043 0.000 0.658 71 V HN 0.303 nan 8.190 nan 0.000 0.452 72 D N -0.343 120.037 120.400 -0.033 0.000 2.190 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 72 D C 2.284 178.586 176.300 0.002 0.000 0.992 72 D CA 0.927 54.921 54.000 -0.011 0.000 0.854 72 D CB -0.236 40.567 40.800 0.005 0.000 0.936 72 D HN 0.358 nan 8.370 nan 0.000 0.462 73 Q N -0.244 119.553 119.800 -0.006 0.000 2.364 73 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 73 Q C 2.151 178.202 176.000 0.086 0.000 0.977 73 Q CA 0.399 56.242 55.803 0.067 0.000 0.885 73 Q CB -0.074 28.723 28.738 0.097 0.000 0.941 73 Q HN 0.455 nan 8.270 nan 0.000 0.464 74 L N -0.732 120.458 121.223 -0.055 0.000 2.554 74 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 74 L C 2.194 179.133 176.870 0.116 0.000 1.137 74 L CA 0.362 55.220 54.840 0.030 0.000 0.863 74 L CB -0.647 41.361 42.059 -0.085 0.000 0.985 74 L HN -0.002 nan 8.230 nan 0.000 0.451 75 A N 0.880 123.730 122.820 0.050 0.000 2.042 75 A HA -0.186 4.134 4.320 -0.000 0.000 0.222 75 A C 2.259 179.807 177.584 -0.060 0.000 1.167 75 A CA 1.595 53.630 52.037 -0.002 0.000 0.649 75 A CB -0.483 18.507 19.000 -0.017 0.000 0.809 75 A HN 0.445 nan 8.150 nan 0.000 0.457 76 L N -2.708 118.443 121.223 -0.120 0.000 2.209 76 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 76 L C 2.351 178.969 176.870 -0.420 0.000 1.094 76 L CA 0.898 55.517 54.840 -0.369 0.000 0.790 76 L CB -0.404 41.288 42.059 -0.611 0.000 0.932 76 L HN 0.524 nan 8.230 nan 0.000 0.447 77 Y N 0.014 120.348 120.300 0.056 0.000 2.222 77 Y HA 0.241 4.791 4.550 -0.000 0.000 0.290 77 Y C 1.556 177.480 175.900 0.040 0.000 1.123 77 Y CA 0.299 58.438 58.100 0.064 0.000 1.120 77 Y CB -0.182 38.347 38.460 0.115 0.000 1.060 77 Y HN -0.063 nan 8.280 nan 0.000 0.508 78 A N 1.626 124.566 122.820 0.200 0.000 3.064 78 A HA 0.343 4.663 4.320 -0.000 0.000 0.339 78 A C -1.938 175.676 177.584 0.051 0.000 1.078 78 A CA -1.306 50.791 52.037 0.100 0.000 0.869 78 A CB -0.226 18.825 19.000 0.086 0.000 1.067 78 A HN 0.128 nan 8.150 nan 0.000 0.480 79 P HA -0.205 nan 4.420 nan 0.000 0.219 79 P C 0.529 177.829 177.300 -0.000 0.000 1.146 79 P CA 1.376 64.476 63.100 -0.001 0.000 0.808 79 P CB 0.276 31.963 31.700 -0.021 0.000 0.779 80 Q N -0.943 118.861 119.800 0.007 0.000 2.188 80 Q HA 0.496 4.836 4.340 -0.000 0.000 0.212 80 Q C 0.633 176.638 176.000 0.007 0.000 0.846 80 Q CA -0.565 55.242 55.803 0.006 0.000 0.989 80 Q CB -0.635 28.108 28.738 0.007 0.000 1.114 80 Q HN 0.083 nan 8.270 nan 0.000 0.488 81 A N 0.561 123.386 122.820 0.008 0.000 2.386 81 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 81 A C -0.091 177.491 177.584 -0.004 0.000 1.082 81 A CA -0.101 51.939 52.037 0.004 0.000 0.789 81 A CB 0.410 19.412 19.000 0.002 0.000 1.025 81 A HN 0.228 nan 8.150 nan 0.000 0.490 82 T N 1.395 115.946 114.554 -0.005 0.000 2.779 82 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 82 T C -0.588 174.104 174.700 -0.013 0.000 0.987 82 T CA -0.277 61.819 62.100 -0.007 0.000 0.966 82 T CB 1.133 69.999 68.868 -0.004 0.000 0.933 82 T HN 0.417 nan 8.240 nan 0.000 0.442 83 V N 5.366 125.271 119.914 -0.015 0.000 2.294 83 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 83 V C 0.003 176.091 176.094 -0.010 0.000 1.027 83 V CA -1.049 61.238 62.300 -0.021 0.000 0.823 83 V CB 0.397 32.203 31.823 -0.028 0.000 1.030 83 V HN 0.766 nan 8.190 nan 0.000 0.457 84 N N 4.567 123.259 118.700 -0.013 0.000 2.426 84 N HA 0.261 5.001 4.740 -0.000 0.000 0.257 84 N C -0.040 175.468 175.510 -0.003 0.000 1.002 84 N CA -0.442 52.606 53.050 -0.003 0.000 0.942 84 N CB 1.858 40.341 38.487 -0.007 0.000 1.112 84 N HN 0.575 nan 8.380 nan 0.000 0.499 85 R N 3.676 124.196 120.500 0.034 0.000 2.316 85 R HA 0.293 4.633 4.340 -0.000 0.000 0.314 85 R C -0.370 175.977 176.300 0.079 0.000 1.069 85 R CA -0.069 56.083 56.100 0.087 0.000 0.959 85 R CB 0.304 30.713 30.300 0.181 0.000 0.987 85 R HN 0.511 nan 8.270 nan 0.000 0.446 86 I N 3.370 123.960 120.570 0.033 0.000 2.460 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.298 86 I C -0.405 175.747 176.117 0.059 0.000 0.989 86 I CA -0.664 60.644 61.300 0.013 0.000 1.173 86 I CB 1.961 39.924 38.000 -0.062 0.000 1.338 86 I HN 0.610 nan 8.210 nan 0.000 0.456 87 D N 5.151 125.574 120.400 0.039 0.000 2.931 87 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 87 D C -0.996 175.313 176.300 0.015 0.000 1.297 87 D CA -0.291 53.736 54.000 0.045 0.000 0.892 87 D CB 1.479 42.336 40.800 0.094 0.000 1.642 87 D HN 0.554 nan 8.370 nan 0.000 0.560 88 N N 2.759 121.440 118.700 -0.031 0.000 2.738 88 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 88 N C -0.131 175.503 175.510 0.206 0.000 1.047 88 N CA 0.919 54.008 53.050 0.066 0.000 0.707 88 N CB -1.923 36.633 38.487 0.114 0.000 0.937 88 N HN 0.673 nan 8.380 nan 0.000 0.545 89 Y N -3.234 117.080 120.300 0.023 0.000 4.668 89 Y HA -0.354 4.196 4.550 -0.000 0.000 0.234 89 Y C 0.631 176.540 175.900 0.015 0.000 1.056 89 Y CA 1.444 59.554 58.100 0.017 0.000 2.025 89 Y CB -2.026 36.444 38.460 0.016 0.000 1.613 89 Y HN 0.644 nan 8.280 nan 0.000 0.653 90 E N -1.598 118.663 120.200 0.102 0.000 2.314 90 E HA 0.650 5.000 4.350 -0.000 0.000 0.272 90 E C -0.776 175.848 176.600 0.041 0.000 0.884 90 E CA -1.291 55.150 56.400 0.069 0.000 0.753 90 E CB 2.307 32.047 29.700 0.068 0.000 1.213 90 E HN -0.057 nan 8.360 nan 0.000 0.432 91 V N 3.598 123.529 119.914 0.029 0.000 2.382 91 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 91 V C 1.014 177.125 176.094 0.028 0.000 1.069 91 V CA 0.092 62.406 62.300 0.022 0.000 1.130 91 V CB 0.466 32.295 31.823 0.011 0.000 1.165 91 V HN 0.727 nan 8.190 nan 0.000 0.483 92 V N 4.630 124.569 119.914 0.041 0.000 3.541 92 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 92 V C 1.043 177.157 176.094 0.034 0.000 1.215 92 V CA 1.372 63.695 62.300 0.039 0.000 1.176 92 V CB -0.543 31.311 31.823 0.051 0.000 0.854 92 V HN 1.060 nan 8.190 nan 0.000 0.496 93 G N -0.300 108.519 108.800 0.033 0.000 2.282 93 G HA2 0.166 4.126 3.960 -0.000 0.000 0.274 93 G HA3 0.166 4.126 3.960 -0.000 0.000 0.274 93 G C -0.971 173.944 174.900 0.025 0.000 1.718 93 G CA -0.848 44.267 45.100 0.026 0.000 0.927 93 G HN 0.208 nan 8.290 nan 0.000 0.733 94 K N -0.172 120.237 120.400 0.015 0.000 2.526 94 K HA 0.901 5.221 4.320 -0.000 0.000 0.256 94 K C -0.099 176.507 176.600 0.010 0.000 1.035 94 K CA -0.796 55.497 56.287 0.010 0.000 1.011 94 K CB 1.471 33.973 32.500 0.004 0.000 1.343 94 K HN 0.465 nan 8.250 nan 0.000 0.510 95 S N -0.165 115.538 115.700 0.004 0.000 2.579 95 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 95 S C -1.636 172.961 174.600 -0.005 0.000 1.123 95 S CA -0.861 57.339 58.200 0.001 0.000 0.894 95 S CB 1.343 64.544 63.200 0.002 0.000 1.095 95 S HN 0.332 nan 8.310 nan 0.000 0.450 96 R N 1.451 121.948 120.500 -0.006 0.000 2.664 96 R HA 0.601 4.941 4.340 -0.000 0.000 0.286 96 R C -2.962 173.331 176.300 -0.011 0.000 0.967 96 R CA -2.431 53.664 56.100 -0.008 0.000 0.933 96 R CB 0.776 31.073 30.300 -0.006 0.000 1.146 96 R HN 0.333 nan 8.270 nan 0.000 0.468 97 P HA 0.191 nan 4.420 nan 0.000 0.276 97 P C -0.852 176.440 177.300 -0.013 0.000 1.253 97 P CA 0.074 63.165 63.100 -0.015 0.000 0.766 97 P CB 0.757 32.449 31.700 -0.014 0.000 0.845 98 S N 2.886 118.579 115.700 -0.011 0.000 2.489 98 S HA 0.340 4.810 4.470 -0.000 0.000 0.291 98 S C -0.124 174.471 174.600 -0.009 0.000 1.151 98 S CA -0.702 57.492 58.200 -0.010 0.000 1.082 98 S CB 0.641 63.838 63.200 -0.006 0.000 1.019 98 S HN 0.331 nan 8.310 nan 0.000 0.492 99 L N 5.978 127.192 121.223 -0.015 0.000 2.477 99 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 99 L C -1.788 175.081 176.870 -0.001 0.000 1.157 99 L CA -0.914 53.915 54.840 -0.018 0.000 0.889 99 L CB 0.039 42.079 42.059 -0.033 0.000 1.158 99 L HN 0.417 nan 8.230 nan 0.000 0.473 100 P HA 0.200 nan 4.420 nan 0.000 0.279 100 P C -0.499 176.817 177.300 0.028 0.000 1.276 100 P CA -0.394 62.720 63.100 0.024 0.000 0.801 100 P CB 0.772 32.496 31.700 0.040 0.000 1.127 101 E N -0.449 119.769 120.200 0.030 0.000 2.299 101 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 101 E C 0.947 177.577 176.600 0.050 0.000 0.998 101 E CA 0.766 57.186 56.400 0.033 0.000 0.851 101 E CB -0.014 29.700 29.700 0.023 0.000 0.795 101 E HN 0.380 nan 8.360 nan 0.000 0.492 102 R N 0.272 120.808 120.500 0.060 0.000 2.698 102 R HA 0.592 4.932 4.340 -0.000 0.000 0.275 102 R C -1.506 174.859 176.300 0.108 0.000 1.001 102 R CA -0.696 55.453 56.100 0.083 0.000 0.896 102 R CB 1.250 31.584 30.300 0.057 0.000 1.218 102 R HN 0.074 nan 8.270 nan 0.000 0.462 103 I N 3.527 124.190 120.570 0.155 0.000 2.468 103 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 103 I C -1.003 175.239 176.117 0.208 0.000 1.039 103 I CA -0.912 60.496 61.300 0.179 0.000 1.074 103 I CB 2.064 40.170 38.000 0.176 0.000 1.228 103 I HN 0.528 nan 8.210 nan 0.000 0.436 104 D N 4.248 124.750 120.400 0.169 0.000 2.340 104 D HA 0.351 4.991 4.640 -0.000 0.000 0.243 104 D C 0.562 176.942 176.300 0.134 0.000 0.988 104 D CA -0.296 53.795 54.000 0.152 0.000 0.959 104 D CB 1.285 42.150 40.800 0.108 0.000 1.226 104 D HN 0.685 nan 8.370 nan 0.000 0.509 105 N N -1.271 117.501 118.700 0.120 0.000 2.640 105 N HA -0.344 4.396 4.740 -0.000 0.000 0.230 105 N C 1.270 176.802 175.510 0.036 0.000 0.779 105 N CA 2.154 55.249 53.050 0.075 0.000 1.874 105 N CB -1.468 37.044 38.487 0.041 0.000 0.895 105 N HN 0.326 nan 8.380 nan 0.000 0.574 106 V N -2.238 117.680 119.914 0.007 0.000 2.719 106 V HA 0.223 4.343 4.120 -0.000 0.000 0.252 106 V C 1.081 177.174 176.094 -0.001 0.000 1.065 106 V CA 0.794 63.047 62.300 -0.079 0.000 1.086 106 V CB -0.535 31.133 31.823 -0.258 0.000 0.700 106 V HN 0.330 nan 8.190 nan 0.000 0.467 107 L N 0.438 121.712 121.223 0.085 0.000 2.439 107 L HA 0.593 4.933 4.340 -0.000 0.000 0.259 107 L C -0.360 176.607 176.870 0.162 0.000 1.129 107 L CA -0.601 54.275 54.840 0.060 0.000 0.803 107 L CB 1.512 43.511 42.059 -0.100 0.000 1.161 107 L HN -0.019 nan 8.230 nan 0.000 0.462 108 V N -0.075 119.902 119.914 0.106 0.000 2.656 108 V HA 0.198 4.318 4.120 -0.000 0.000 0.307 108 V C -0.362 175.884 176.094 0.253 0.000 1.051 108 V CA -0.810 61.606 62.300 0.193 0.000 0.893 108 V CB 2.048 33.915 31.823 0.073 0.000 0.999 108 V HN 0.891 nan 8.190 nan 0.000 0.426 109 C N 6.802 126.366 119.300 0.441 0.000 2.629 109 C HA 0.279 4.739 4.460 -0.000 0.000 0.410 109 C C -0.640 174.449 174.990 0.165 0.000 1.339 109 C CA -0.800 58.448 59.018 0.383 0.000 1.810 109 C CB 0.562 28.421 27.740 0.199 0.000 2.549 109 C HN 0.820 nan 8.230 nan 0.000 0.589 110 P HA -0.066 nan 4.420 nan 0.000 0.221 110 P C 0.072 177.302 177.300 -0.117 0.000 1.150 110 P CA 0.851 63.750 63.100 -0.336 0.000 0.800 110 P CB -0.160 31.043 31.700 -0.828 0.000 0.787 111 N N -0.079 118.582 118.700 -0.064 0.000 2.417 111 N HA -0.044 4.696 4.740 -0.000 0.000 0.272 111 N C 0.856 176.508 175.510 0.237 0.000 1.304 111 N CA 0.471 53.626 53.050 0.175 0.000 0.906 111 N CB 0.038 38.681 38.487 0.261 0.000 1.135 111 N HN -0.039 nan 8.380 nan 0.000 0.483 112 S N 3.103 118.922 115.700 0.198 0.000 2.383 112 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 112 S C 1.420 176.139 174.600 0.198 0.000 1.030 112 S CA 1.016 59.342 58.200 0.211 0.000 1.002 112 S CB -0.223 63.038 63.200 0.103 0.000 0.829 112 S HN 0.686 nan 8.310 nan 0.000 0.467 113 N N 0.517 119.284 118.700 0.112 0.000 2.461 113 N HA 0.079 4.819 4.740 -0.000 0.000 0.188 113 N C 0.053 175.559 175.510 -0.007 0.000 1.134 113 N CA -0.143 52.942 53.050 0.058 0.000 0.878 113 N CB -0.280 38.237 38.487 0.051 0.000 0.972 113 N HN 0.435 nan 8.380 nan 0.000 0.456 114 C N 0.259 119.505 119.300 -0.090 0.000 2.653 114 C HA 0.122 4.582 4.460 -0.000 0.000 0.421 114 C C 2.190 177.011 174.990 -0.281 0.000 1.334 114 C CA -0.673 58.217 59.018 -0.213 0.000 1.885 114 C CB -1.135 26.394 27.740 -0.351 0.000 2.645 114 C HN 0.502 nan 8.230 nan 0.000 0.601 115 I N 4.669 125.120 120.570 -0.199 0.000 2.756 115 I HA -0.090 4.080 4.170 -0.000 0.000 0.262 115 I C 2.425 178.370 176.117 -0.286 0.000 1.225 115 I CA 2.035 63.220 61.300 -0.192 0.000 1.472 115 I CB 0.043 37.949 38.000 -0.157 0.000 1.094 115 I HN 0.898 nan 8.210 nan 0.000 0.454 116 S N -1.255 114.193 115.700 -0.419 0.000 2.500 116 S HA -0.224 4.246 4.470 -0.000 0.000 0.239 116 S C 1.828 176.338 174.600 -0.150 0.000 0.989 116 S CA 1.214 59.165 58.200 -0.415 0.000 0.951 116 S CB -1.072 61.909 63.200 -0.365 0.000 0.759 116 S HN 0.670 nan 8.310 nan 0.000 0.523 117 H N 0.674 119.687 119.070 -0.095 0.000 2.436 117 H HA 0.324 4.880 4.556 -0.000 0.000 0.294 117 H C 2.076 177.370 175.328 -0.057 0.000 1.048 117 H CA 0.728 56.742 56.048 -0.057 0.000 1.353 117 H CB 0.043 29.784 29.762 -0.036 0.000 1.414 117 H HN 0.608 nan 8.280 nan 0.000 0.536 118 A N 0.277 123.130 122.820 0.055 0.000 2.470 118 A HA 0.118 4.438 4.320 -0.000 0.000 0.251 118 A C 0.202 177.770 177.584 -0.026 0.000 1.245 118 A CA -0.133 51.911 52.037 0.011 0.000 0.932 118 A CB 0.557 19.562 19.000 0.008 0.000 1.037 118 A HN 0.113 nan 8.150 nan 0.000 0.522 119 E N -0.092 120.073 120.200 -0.058 0.000 2.281 119 E HA 0.389 4.739 4.350 -0.000 0.000 0.262 119 E C -2.642 173.917 176.600 -0.067 0.000 0.933 119 E CA -2.111 54.242 56.400 -0.077 0.000 0.809 119 E CB 0.762 30.383 29.700 -0.130 0.000 1.242 119 E HN -0.098 nan 8.360 nan 0.000 0.418 120 P HA 0.066 nan 4.420 nan 0.000 0.225 120 P C -0.707 176.575 177.300 -0.030 0.000 1.768 120 P CA 0.094 63.176 63.100 -0.030 0.000 0.943 120 P CB -0.225 31.464 31.700 -0.019 0.000 1.936 121 V N -2.379 117.504 119.914 -0.052 0.000 2.789 121 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 121 V C -0.023 176.081 176.094 0.018 0.000 1.073 121 V CA -1.243 61.039 62.300 -0.029 0.000 0.921 121 V CB 2.086 33.816 31.823 -0.154 0.000 1.009 121 V HN 0.157 nan 8.190 nan 0.000 0.426 122 S N 3.298 119.049 115.700 0.086 0.000 2.489 122 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 122 S C 0.436 175.138 174.600 0.171 0.000 1.230 122 S CA 0.206 58.467 58.200 0.101 0.000 1.053 122 S CB 0.560 63.811 63.200 0.084 0.000 0.955 122 S HN 2.076 nan 8.310 nan 0.000 0.488 123 S N 3.556 119.351 115.700 0.160 0.000 2.573 123 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 123 S C 0.066 174.762 174.600 0.159 0.000 1.346 123 S CA -0.422 57.893 58.200 0.192 0.000 1.034 123 S CB 0.702 64.058 63.200 0.260 0.000 0.879 123 S HN 1.172 nan 8.310 nan 0.000 0.528 124 S N 1.586 117.300 115.700 0.025 0.000 2.566 124 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 124 S C -1.749 172.744 174.600 -0.179 0.000 1.157 124 S CA -0.798 57.404 58.200 0.004 0.000 0.938 124 S CB 0.263 63.420 63.200 -0.071 0.000 1.087 124 S HN 0.607 nan 8.310 nan 0.000 0.474 125 F N 2.275 122.253 119.950 0.046 0.000 2.551 125 F HA 0.754 5.281 4.527 -0.000 0.000 0.316 125 F C 0.458 176.280 175.800 0.036 0.000 1.089 125 F CA -0.614 57.417 58.000 0.052 0.000 0.915 125 F CB 2.135 41.182 39.000 0.078 0.000 1.186 125 F HN 0.744 nan 8.300 nan 0.000 0.456 126 A N 2.400 125.337 122.820 0.195 0.000 2.331 126 A HA 0.706 5.026 4.320 -0.000 0.000 0.283 126 A C -0.936 176.733 177.584 0.141 0.000 1.142 126 A CA -0.521 51.587 52.037 0.119 0.000 0.812 126 A CB 0.518 19.555 19.000 0.062 0.000 1.074 126 A HN 0.536 nan 8.150 nan 0.000 0.497 127 V N 3.533 123.505 119.914 0.097 0.000 2.398 127 V HA 0.668 4.787 4.120 -0.000 0.000 0.286 127 V C 0.194 176.316 176.094 0.047 0.000 1.026 127 V CA -0.460 61.884 62.300 0.073 0.000 0.868 127 V CB 1.092 32.945 31.823 0.050 0.000 0.982 127 V HN 1.033 nan 8.190 nan 0.000 0.443 128 R N 3.339 123.865 120.500 0.044 0.000 2.510 128 R HA 0.567 4.907 4.340 -0.000 0.000 0.287 128 R C -1.022 175.294 176.300 0.026 0.000 1.084 128 R CA -0.857 55.261 56.100 0.030 0.000 0.934 128 R CB 1.638 31.957 30.300 0.030 0.000 1.201 128 R HN 0.591 nan 8.270 nan 0.000 0.431 129 K N 3.828 124.234 120.400 0.012 0.000 2.205 129 K HA 0.311 4.631 4.320 -0.000 0.000 0.279 129 K C -0.886 175.722 176.600 0.014 0.000 1.027 129 K CA -0.743 55.548 56.287 0.007 0.000 0.932 129 K CB 0.791 33.285 32.500 -0.010 0.000 1.032 129 K HN 0.867 nan 8.250 nan 0.000 0.466 130 R N 2.615 123.129 120.500 0.023 0.000 2.515 130 R HA 0.448 4.788 4.340 -0.000 0.000 0.291 130 R C -0.999 175.316 176.300 0.025 0.000 1.046 130 R CA -0.933 55.180 56.100 0.022 0.000 0.914 130 R CB 1.343 31.658 30.300 0.024 0.000 1.191 130 R HN 0.612 nan 8.270 nan 0.000 0.435 131 A N 2.969 125.799 122.820 0.018 0.000 2.583 131 A HA -0.198 4.122 4.320 -0.000 0.000 0.254 131 A C 0.251 177.852 177.584 0.028 0.000 0.960 131 A CA 1.344 53.392 52.037 0.018 0.000 0.904 131 A CB -0.688 18.320 19.000 0.013 0.000 0.827 131 A HN 1.136 nan 8.150 nan 0.000 0.450 132 N N -1.174 117.545 118.700 0.031 0.000 2.886 132 N HA -0.210 4.530 4.740 -0.000 0.000 0.204 132 N C -0.125 175.435 175.510 0.085 0.000 0.998 132 N CA 2.632 55.709 53.050 0.045 0.000 1.114 132 N CB -0.946 37.562 38.487 0.035 0.000 0.964 132 N HN 1.299 nan 8.380 nan 0.000 0.581 133 D N -0.801 119.657 120.400 0.097 0.000 2.970 133 D HA 0.499 5.139 4.640 -0.000 0.000 0.344 133 D C -1.254 175.120 176.300 0.124 0.000 1.365 133 D CA -0.521 53.597 54.000 0.197 0.000 0.910 133 D CB 0.467 41.423 40.800 0.260 0.000 1.445 133 D HN 0.066 nan 8.370 nan 0.000 0.532 134 I N 0.353 121.055 120.570 0.219 0.000 2.466 134 I HA 0.627 4.797 4.170 -0.000 0.000 0.289 134 I C -0.225 176.002 176.117 0.184 0.000 1.026 134 I CA -0.934 60.422 61.300 0.094 0.000 1.078 134 I CB 1.859 39.795 38.000 -0.106 0.000 1.249 134 I HN 0.617 nan 8.210 nan 0.000 0.429 135 A N 7.504 130.390 122.820 0.109 0.000 2.310 135 A HA 0.851 5.171 4.320 -0.000 0.000 0.299 135 A C -0.757 176.899 177.584 0.121 0.000 1.147 135 A CA -0.382 51.722 52.037 0.111 0.000 0.818 135 A CB 0.623 19.667 19.000 0.074 0.000 1.096 135 A HN 0.698 nan 8.150 nan 0.000 0.495 136 L N 2.009 123.331 121.223 0.164 0.000 2.349 136 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 136 L C 0.018 177.127 176.870 0.397 0.000 0.996 136 L CA -0.414 54.564 54.840 0.230 0.000 0.825 136 L CB 1.839 43.939 42.059 0.068 0.000 1.243 136 L HN 0.790 nan 8.230 nan 0.000 0.412 137 K N 3.051 123.671 120.400 0.367 0.000 2.265 137 K HA 0.329 4.649 4.320 -0.000 0.000 0.267 137 K C -0.653 176.066 176.600 0.199 0.000 0.994 137 K CA -0.530 55.920 56.287 0.272 0.000 0.860 137 K CB 1.547 34.110 32.500 0.105 0.000 1.099 137 K HN 0.667 nan 8.250 nan 0.000 0.448 138 C N 5.411 124.775 119.300 0.106 0.000 2.648 138 C HA 0.074 4.534 4.460 -0.000 0.000 0.419 138 C C 1.848 176.678 174.990 -0.267 0.000 1.352 138 C CA -0.079 58.704 59.018 -0.392 0.000 1.816 138 C CB -0.289 27.347 27.740 -0.173 0.000 2.598 138 C HN 1.133 nan 8.230 nan 0.000 0.598 139 K N 3.383 123.535 120.400 -0.413 0.000 2.152 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 139 K C 0.779 177.109 176.600 -0.449 0.000 1.048 139 K CA 2.074 58.099 56.287 -0.436 0.000 0.933 139 K CB -0.123 31.995 32.500 -0.637 0.000 0.721 139 K HN 0.894 nan 8.250 nan 0.000 0.447 140 Y N 0.259 120.458 120.300 -0.169 0.000 2.186 140 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 140 Y C 2.761 178.612 175.900 -0.082 0.000 1.109 140 Y CA 1.027 59.057 58.100 -0.118 0.000 1.099 140 Y CB -0.729 37.650 38.460 -0.134 0.000 1.030 140 Y HN 0.324 nan 8.280 nan 0.000 0.495 141 C N -0.073 119.287 119.300 0.100 0.000 2.522 141 C HA 0.148 4.608 4.460 -0.000 0.000 0.271 141 C C 1.002 176.015 174.990 0.037 0.000 1.425 141 C CA 0.094 59.151 59.018 0.065 0.000 1.751 141 C CB -1.355 26.435 27.740 0.083 0.000 1.775 141 C HN 0.693 nan 8.230 nan 0.000 0.557 142 E N -0.510 119.695 120.200 0.010 0.000 3.370 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.291 142 E C -0.493 176.100 176.600 -0.012 0.000 0.916 142 E CA 0.767 57.160 56.400 -0.013 0.000 0.981 142 E CB -0.750 28.936 29.700 -0.023 0.000 1.498 142 E HN 0.671 nan 8.360 nan 0.000 0.452 143 K N 1.314 121.723 120.400 0.015 0.000 2.249 143 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 143 K C 0.044 176.516 176.600 -0.215 0.000 1.033 143 K CA 0.032 56.235 56.287 -0.140 0.000 0.946 143 K CB 1.032 33.441 32.500 -0.153 0.000 1.005 143 K HN 0.142 nan 8.250 nan 0.000 0.469 144 E N 2.285 122.274 120.200 -0.351 0.000 2.175 144 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 144 E C -1.028 175.309 176.600 -0.438 0.000 0.969 144 E CA -0.434 55.845 56.400 -0.202 0.000 0.796 144 E CB 0.626 30.274 29.700 -0.088 0.000 1.104 144 E HN 0.242 nan 8.360 nan 0.000 0.395 145 F N 0.875 120.881 119.950 0.093 0.000 2.579 145 F HA 0.299 4.826 4.527 -0.000 0.000 0.324 145 F C 0.512 176.322 175.800 0.018 0.000 1.058 145 F CA -0.959 57.070 58.000 0.049 0.000 0.944 145 F CB 1.861 40.892 39.000 0.052 0.000 1.245 145 F HN 0.237 nan 8.300 nan 0.000 0.477 146 S N 0.940 116.745 115.700 0.175 0.000 2.565 146 S HA 0.087 4.557 4.470 -0.000 0.000 0.274 146 S C 1.404 175.993 174.600 -0.018 0.000 1.309 146 S CA -0.536 57.691 58.200 0.046 0.000 1.043 146 S CB 0.232 63.404 63.200 -0.046 0.000 0.939 146 S HN 0.811 nan 8.310 nan 0.000 0.504 147 H N 4.792 123.860 119.070 -0.003 0.000 2.353 147 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 147 H C 1.271 176.559 175.328 -0.065 0.000 1.103 147 H CA 1.969 57.978 56.048 -0.064 0.000 1.293 147 H CB -0.860 28.852 29.762 -0.084 0.000 1.372 147 H HN 0.630 nan 8.280 nan 0.000 0.501 148 N N 0.892 119.086 118.700 -0.843 0.000 2.184 148 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 148 N C 2.122 177.513 175.510 -0.197 0.000 1.011 148 N CA 1.520 54.286 53.050 -0.473 0.000 0.867 148 N CB -0.202 38.023 38.487 -0.436 0.000 0.993 148 N HN 0.323 nan 8.380 nan 0.000 0.433 149 V N 0.127 119.952 119.914 -0.148 0.000 2.725 149 V HA -0.035 4.085 4.120 -0.000 0.000 0.247 149 V C 2.314 178.337 176.094 -0.118 0.000 1.058 149 V CA 0.604 62.854 62.300 -0.084 0.000 1.080 149 V CB -0.112 31.709 31.823 -0.005 0.000 0.713 149 V HN 0.015 nan 8.190 nan 0.000 0.465 150 V N 0.094 119.923 119.914 -0.141 0.000 2.515 150 V HA -0.098 4.022 4.120 -0.000 0.000 0.250 150 V C 1.586 177.588 176.094 -0.153 0.000 1.058 150 V CA 1.276 63.446 62.300 -0.217 0.000 1.064 150 V CB -0.522 31.108 31.823 -0.323 0.000 0.675 150 V HN 0.444 nan 8.190 nan 0.000 0.461 151 L N 0.847 122.010 121.223 -0.100 0.000 2.968 151 L HA 0.416 4.756 4.340 -0.000 0.000 0.235 151 L C 0.943 177.797 176.870 -0.028 0.000 1.323 151 L CA -0.415 54.399 54.840 -0.043 0.000 1.159 151 L CB -0.662 41.384 42.059 -0.021 0.000 1.523 151 L HN 0.270 nan 8.230 nan 0.000 0.468 152 A N 1.051 123.843 122.820 -0.047 0.000 2.260 152 A HA 0.438 4.758 4.320 -0.000 0.000 0.278 152 A C 0.256 177.829 177.584 -0.019 0.000 1.269 152 A CA -0.331 51.684 52.037 -0.037 0.000 0.824 152 A CB 0.408 19.377 19.000 -0.052 0.000 1.238 152 A HN 0.564 nan 8.150 nan 0.000 0.507 153 N N 0.000 118.690 118.700 -0.017 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 153 N CB 0.000 38.488 38.487 0.002 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667