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 3fge_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHFSKEHIN ALETRTRAHF INSLSGFKSA NLIGTQDRQG NTNLSIVSSV DATA SEQUENCE IHLGANPPLX GXIIRPXXXP RHTFENIXQT GLYTINHVNQ SIYEQAHQTS DATA SEQUENCE ARYDKDESEF EATGLTPEYL SDFCAPFVKE SRLKYSVKLV EHQHLAINGT DATA SEQUENCE EFVIGEIVDV YVDDNAVQTD GFIDLQAIDT VAISGLDCYY TGDKLARLPY DATA SEQUENCE A 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.109 45.100 0.016 0.000 0.502 3 F N 4.031 123.833 119.950 -0.247 0.000 2.361 3 F HA 0.252 4.776 4.527 -0.005 0.000 0.364 3 F C 0.907 176.502 175.800 -0.341 0.000 1.117 3 F CA -0.467 57.290 58.000 -0.405 0.000 1.071 3 F CB 1.636 40.434 39.000 -0.338 0.000 1.188 3 F HN 0.430 nan 8.300 nan 0.000 0.464 4 S N 2.479 118.012 115.700 -0.279 0.000 2.645 4 S HA 0.236 4.703 4.470 -0.005 0.000 0.266 4 S C 1.393 176.033 174.600 0.068 0.000 1.258 4 S CA -0.793 57.347 58.200 -0.100 0.000 0.990 4 S CB 1.395 64.544 63.200 -0.085 0.000 0.967 4 S HN 0.784 nan 8.310 nan 0.000 0.556 5 K N 0.665 121.118 120.400 0.089 0.000 2.044 5 K HA -0.255 4.061 4.320 -0.005 0.000 0.210 5 K C 2.121 178.764 176.600 0.071 0.000 1.049 5 K CA 2.071 58.407 56.287 0.082 0.000 0.927 5 K CB -0.415 32.127 32.500 0.070 0.000 0.713 5 K HN 0.866 nan 8.250 nan 0.000 0.443 6 E N -0.573 119.664 120.200 0.061 0.000 2.077 6 E HA -0.262 4.084 4.350 -0.005 0.000 0.193 6 E C 1.970 178.611 176.600 0.068 0.000 0.989 6 E CA 1.431 57.858 56.400 0.045 0.000 0.800 6 E CB -0.157 29.556 29.700 0.021 0.000 0.746 6 E HN 0.536 nan 8.360 nan 0.000 0.452 7 H N -0.219 118.836 119.070 -0.025 0.000 2.353 7 H HA -0.069 4.483 4.556 -0.005 0.000 0.300 7 H C 2.154 177.463 175.328 -0.031 0.000 1.090 7 H CA 1.637 57.671 56.048 -0.023 0.000 1.327 7 H CB 0.098 29.847 29.762 -0.021 0.000 1.383 7 H HN 0.184 nan 8.280 nan 0.000 0.508 8 I N 0.654 121.304 120.570 0.133 0.000 2.179 8 I HA -0.285 3.881 4.170 -0.005 0.000 0.242 8 I C 1.904 178.040 176.117 0.032 0.000 1.088 8 I CA 0.984 62.294 61.300 0.015 0.000 1.357 8 I CB -0.303 37.736 38.000 0.065 0.000 1.051 8 I HN 0.366 nan 8.210 nan 0.000 0.409 9 N N 1.202 119.930 118.700 0.046 0.000 2.272 9 N HA -0.141 4.596 4.740 -0.005 0.000 0.185 9 N C 1.766 177.286 175.510 0.018 0.000 1.014 9 N CA 1.506 54.573 53.050 0.028 0.000 0.870 9 N CB -0.340 38.161 38.487 0.024 0.000 0.975 9 N HN 0.386 nan 8.380 nan 0.000 0.433 10 A N 0.604 123.439 122.820 0.025 0.000 2.067 10 A HA 0.082 4.399 4.320 -0.005 0.000 0.217 10 A C 1.007 178.598 177.584 0.011 0.000 1.156 10 A CA 0.130 52.171 52.037 0.007 0.000 0.683 10 A CB -0.311 18.679 19.000 -0.017 0.000 0.808 10 A HN 0.176 nan 8.150 nan 0.000 0.455 11 L N 1.121 122.355 121.223 0.017 0.000 2.483 11 L HA 0.061 4.397 4.340 -0.005 0.000 0.276 11 L C 0.372 177.239 176.870 -0.005 0.000 1.213 11 L CA -0.362 54.477 54.840 -0.002 0.000 0.843 11 L CB 0.266 42.294 42.059 -0.051 0.000 1.107 11 L HN 0.385 nan 8.230 nan 0.000 0.487 12 E N 1.068 121.266 120.200 -0.003 0.000 2.418 12 E HA -0.024 4.322 4.350 -0.005 0.000 0.261 12 E C 0.885 177.482 176.600 -0.005 0.000 1.070 12 E CA -0.120 56.279 56.400 -0.001 0.000 0.931 12 E CB 0.635 30.337 29.700 0.004 0.000 0.954 12 E HN 0.614 nan 8.360 nan 0.000 0.439 13 T N 2.160 116.708 114.554 -0.010 0.000 2.624 13 T HA -0.308 4.039 4.350 -0.005 0.000 0.268 13 T C 2.223 176.902 174.700 -0.035 0.000 1.041 13 T CA 2.463 64.551 62.100 -0.020 0.000 1.159 13 T CB -0.339 68.514 68.868 -0.024 0.000 0.863 13 T HN 0.669 nan 8.240 nan 0.000 0.434 14 R N 1.212 121.692 120.500 -0.032 0.000 2.075 14 R HA -0.054 4.283 4.340 -0.005 0.000 0.232 14 R C 2.654 178.937 176.300 -0.028 0.000 1.126 14 R CA 2.123 58.182 56.100 -0.068 0.000 0.963 14 R CB -1.906 28.381 30.300 -0.022 0.000 0.858 14 R HN 0.559 nan 8.270 nan 0.000 0.435 15 T N 0.049 114.632 114.554 0.049 0.000 2.708 15 T HA -0.157 4.190 4.350 -0.005 0.000 0.266 15 T C 2.081 176.822 174.700 0.069 0.000 1.037 15 T CA 1.444 63.598 62.100 0.090 0.000 1.146 15 T CB -0.293 68.596 68.868 0.034 0.000 0.865 15 T HN 0.576 nan 8.240 nan 0.000 0.435 16 R N 0.962 121.475 120.500 0.022 0.000 2.096 16 R HA -0.055 4.282 4.340 -0.005 0.000 0.235 16 R C 2.556 178.896 176.300 0.066 0.000 1.127 16 R CA 1.374 57.503 56.100 0.048 0.000 0.968 16 R CB -0.441 29.871 30.300 0.019 0.000 0.861 16 R HN 0.381 nan 8.270 nan 0.000 0.440 17 A N 0.738 123.547 122.820 -0.018 0.000 1.858 17 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 17 A C 1.924 179.468 177.584 -0.067 0.000 1.190 17 A CA 1.574 53.560 52.037 -0.085 0.000 0.617 17 A CB -0.931 17.954 19.000 -0.191 0.000 0.827 17 A HN 0.454 nan 8.150 nan 0.000 0.443 18 H N -2.024 117.061 119.070 0.025 0.000 2.352 18 H HA -0.143 4.410 4.556 -0.005 0.000 0.299 18 H C 1.971 177.307 175.328 0.013 0.000 1.097 18 H CA 1.817 57.875 56.048 0.015 0.000 1.311 18 H CB -0.601 29.175 29.762 0.023 0.000 1.377 18 H HN 0.590 nan 8.280 nan 0.000 0.504 19 F N 1.412 121.368 119.950 0.010 0.000 2.060 19 F HA -0.173 4.351 4.527 -0.006 0.000 0.295 19 F C 2.347 178.088 175.800 -0.099 0.000 1.120 19 F CA 0.978 58.921 58.000 -0.095 0.000 1.205 19 F CB -0.393 38.500 39.000 -0.179 0.000 0.986 19 F HN -0.065 nan 8.300 nan 0.000 0.470 20 I N 0.779 121.299 120.570 -0.083 0.000 2.286 20 I HA -0.293 3.873 4.170 -0.005 0.000 0.248 20 I C 2.013 178.023 176.117 -0.179 0.000 1.115 20 I CA 1.285 62.476 61.300 -0.182 0.000 1.392 20 I CB -1.610 36.366 38.000 -0.040 0.000 1.065 20 I HN 0.317 nan 8.210 nan 0.000 0.418 21 N N 0.633 119.267 118.700 -0.109 0.000 2.381 21 N HA -0.093 4.644 4.740 -0.005 0.000 0.182 21 N C 1.784 177.221 175.510 -0.121 0.000 1.025 21 N CA 0.961 53.955 53.050 -0.092 0.000 0.888 21 N CB 0.138 38.594 38.487 -0.051 0.000 0.965 21 N HN 0.279 nan 8.380 nan 0.000 0.438 22 S N 0.895 116.496 115.700 -0.166 0.000 2.461 22 S HA 0.121 4.588 4.470 -0.005 0.000 0.228 22 S C 1.992 176.436 174.600 -0.261 0.000 1.005 22 S CA 0.207 58.286 58.200 -0.202 0.000 0.942 22 S CB 0.113 63.188 63.200 -0.208 0.000 0.776 22 S HN 0.284 nan 8.310 nan 0.000 0.514 23 L N 1.802 122.846 121.223 -0.298 0.000 2.291 23 L HA -0.044 4.293 4.340 -0.005 0.000 0.214 23 L C 2.518 179.272 176.870 -0.193 0.000 1.120 23 L CA 1.047 55.718 54.840 -0.282 0.000 0.799 23 L CB -0.706 41.165 42.059 -0.312 0.000 0.925 23 L HN 0.401 nan 8.230 nan 0.000 0.446 24 S N -0.659 114.944 115.700 -0.162 0.000 2.447 24 S HA 0.148 4.615 4.470 -0.005 0.000 0.233 24 S C 1.201 175.726 174.600 -0.125 0.000 1.006 24 S CA 0.346 58.475 58.200 -0.118 0.000 0.957 24 S CB -0.229 62.919 63.200 -0.087 0.000 0.773 24 S HN 0.576 nan 8.310 nan 0.000 0.507 25 G N 0.662 109.347 108.800 -0.192 0.000 2.548 25 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.208 25 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.208 25 G C -0.580 174.156 174.900 -0.272 0.000 1.308 25 G CA -0.599 44.344 45.100 -0.262 0.000 0.924 25 G HN 0.318 nan 8.290 nan 0.000 0.540 26 F N 1.648 121.515 119.950 -0.138 0.000 2.553 26 F HA 0.501 5.025 4.527 -0.006 0.000 0.356 26 F C 1.351 177.094 175.800 -0.094 0.000 1.142 26 F CA 0.688 58.593 58.000 -0.158 0.000 1.322 26 F CB 0.811 39.693 39.000 -0.197 0.000 1.126 26 F HN 0.455 nan 8.300 nan 0.000 0.599 27 K N 0.579 121.057 120.400 0.130 0.000 2.395 27 K HA 0.525 4.841 4.320 -0.005 0.000 0.247 27 K C -0.780 175.854 176.600 0.057 0.000 0.973 27 K CA -1.109 55.217 56.287 0.065 0.000 0.828 27 K CB 1.931 34.447 32.500 0.026 0.000 1.272 27 K HN 0.602 nan 8.250 nan 0.000 0.439 28 S N 0.066 115.786 115.700 0.035 0.000 2.580 28 S HA 0.520 4.987 4.470 -0.005 0.000 0.274 28 S C -0.181 174.429 174.600 0.017 0.000 1.329 28 S CA -0.944 57.258 58.200 0.002 0.000 1.036 28 S CB 1.229 64.423 63.200 -0.009 0.000 0.919 28 S HN 0.626 nan 8.310 nan 0.000 0.515 29 A N 3.043 125.870 122.820 0.012 0.000 2.277 29 A HA 0.623 4.940 4.320 -0.005 0.000 0.318 29 A C -0.366 177.249 177.584 0.051 0.000 1.339 29 A CA -0.882 51.205 52.037 0.082 0.000 0.875 29 A CB 0.031 19.139 19.000 0.179 0.000 1.158 29 A HN 0.805 nan 8.150 nan 0.000 0.514 30 N N 1.857 120.597 118.700 0.067 0.000 2.238 30 N HA 0.482 5.218 4.740 -0.005 0.000 0.302 30 N C -1.346 174.207 175.510 0.073 0.000 1.072 30 N CA -0.400 52.690 53.050 0.067 0.000 0.792 30 N CB 2.102 40.628 38.487 0.065 0.000 1.425 30 N HN 0.535 nan 8.380 nan 0.000 0.478 31 L N 2.262 123.522 121.223 0.063 0.000 2.289 31 L HA 0.461 4.798 4.340 -0.005 0.000 0.285 31 L C -0.184 176.696 176.870 0.015 0.000 1.049 31 L CA -0.667 54.188 54.840 0.024 0.000 0.804 31 L CB 0.979 43.037 42.059 -0.002 0.000 1.195 31 L HN 0.303 nan 8.230 nan 0.000 0.428 32 I N 3.111 123.686 120.570 0.008 0.000 2.307 32 I HA 0.321 4.488 4.170 -0.005 0.000 0.289 32 I C 0.705 176.829 176.117 0.011 0.000 1.021 32 I CA -0.262 61.057 61.300 0.031 0.000 1.224 32 I CB 0.925 38.948 38.000 0.038 0.000 1.376 32 I HN 0.548 nan 8.210 nan 0.000 0.470 33 G N 4.781 113.600 108.800 0.031 0.000 2.332 33 G HA2 0.641 4.598 3.960 -0.005 0.000 0.310 33 G HA3 0.641 4.598 3.960 -0.005 0.000 0.310 33 G C -0.060 174.888 174.900 0.080 0.000 1.123 33 G CA -0.120 45.018 45.100 0.064 0.000 0.873 33 G HN 0.675 nan 8.290 nan 0.000 0.460 34 T N -0.702 113.904 114.554 0.087 0.000 2.812 34 T HA 0.786 5.133 4.350 -0.005 0.000 0.294 34 T C -0.745 173.987 174.700 0.053 0.000 1.159 34 T CA -0.864 61.276 62.100 0.066 0.000 1.008 34 T CB 2.181 71.075 68.868 0.043 0.000 1.289 34 T HN 0.876 nan 8.240 nan 0.000 0.514 35 Q N 0.048 119.864 119.800 0.026 0.000 2.435 35 Q HA 0.562 4.899 4.340 -0.005 0.000 0.282 35 Q C -1.756 174.240 176.000 -0.008 0.000 1.020 35 Q CA -1.038 54.775 55.803 0.016 0.000 0.820 35 Q CB 1.527 30.291 28.738 0.043 0.000 1.436 35 Q HN 0.744 nan 8.270 nan 0.000 0.395 36 D N 0.584 120.977 120.400 -0.013 0.000 2.447 36 D HA 0.165 4.802 4.640 -0.005 0.000 0.265 36 D C 0.504 176.787 176.300 -0.028 0.000 1.250 36 D CA -0.503 53.485 54.000 -0.020 0.000 1.046 36 D CB 0.729 41.522 40.800 -0.012 0.000 1.095 36 D HN 0.642 nan 8.370 nan 0.000 0.555 37 R N -1.350 119.131 120.500 -0.031 0.000 2.237 37 R HA -0.077 4.260 4.340 -0.005 0.000 0.219 37 R C 1.254 177.532 176.300 -0.036 0.000 1.080 37 R CA 0.956 57.035 56.100 -0.037 0.000 0.995 37 R CB -0.085 30.195 30.300 -0.033 0.000 0.875 37 R HN 0.433 nan 8.270 nan 0.000 0.462 38 Q N -1.156 118.627 119.800 -0.029 0.000 2.360 38 Q HA 0.174 4.510 4.340 -0.005 0.000 0.202 38 Q C 0.851 176.831 176.000 -0.034 0.000 0.915 38 Q CA 0.647 56.432 55.803 -0.030 0.000 0.943 38 Q CB 1.189 29.914 28.738 -0.021 0.000 1.064 38 Q HN 0.450 nan 8.270 nan 0.000 0.511 39 G N 0.190 108.971 108.800 -0.032 0.000 2.157 39 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.248 39 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.248 39 G C -0.248 174.648 174.900 -0.007 0.000 0.979 39 G CA -0.284 44.798 45.100 -0.029 0.000 0.650 39 G HN 0.287 nan 8.290 nan 0.000 0.529 40 N N 2.112 120.806 118.700 -0.009 0.000 2.452 40 N HA 0.342 5.079 4.740 -0.005 0.000 0.266 40 N C 0.836 176.346 175.510 -0.001 0.000 1.175 40 N CA 1.097 54.142 53.050 -0.008 0.000 0.945 40 N CB 1.089 39.567 38.487 -0.016 0.000 1.063 40 N HN 0.653 nan 8.380 nan 0.000 0.472 41 T N 0.125 114.691 114.554 0.019 0.000 2.918 41 T HA 0.509 4.856 4.350 -0.005 0.000 0.283 41 T C 0.028 174.743 174.700 0.025 0.000 1.001 41 T CA -0.706 61.432 62.100 0.062 0.000 1.041 41 T CB 1.147 70.082 68.868 0.112 0.000 1.028 41 T HN 0.422 nan 8.240 nan 0.000 0.511 42 N N -0.304 118.417 118.700 0.034 0.000 2.525 42 N HA 0.730 5.467 4.740 -0.005 0.000 0.270 42 N C -2.026 173.434 175.510 -0.084 0.000 1.321 42 N CA -0.833 52.143 53.050 -0.123 0.000 0.797 42 N CB 2.050 40.348 38.487 -0.314 0.000 1.529 42 N HN 0.645 nan 8.380 nan 0.000 0.491 43 L N 0.480 121.573 121.223 -0.218 0.000 2.526 43 L HA 0.675 5.011 4.340 -0.005 0.000 0.263 43 L C -1.589 175.193 176.870 -0.145 0.000 0.943 43 L CA -0.050 54.606 54.840 -0.307 0.000 0.859 43 L CB 2.070 43.630 42.059 -0.831 0.000 1.313 43 L HN 0.563 nan 8.230 nan 0.000 0.406 44 S N 4.504 120.164 115.700 -0.067 0.000 2.541 44 S HA 0.615 5.082 4.470 -0.005 0.000 0.280 44 S C -0.840 173.762 174.600 0.003 0.000 1.112 44 S CA -0.500 57.699 58.200 -0.002 0.000 0.925 44 S CB 1.902 65.130 63.200 0.047 0.000 1.067 44 S HN 0.679 nan 8.310 nan 0.000 0.479 45 I N 3.201 123.785 120.570 0.024 0.000 2.474 45 I HA 0.539 4.706 4.170 -0.005 0.000 0.287 45 I C -1.269 174.885 176.117 0.061 0.000 1.048 45 I CA -0.195 61.141 61.300 0.060 0.000 1.383 45 I CB 0.556 38.622 38.000 0.110 0.000 1.412 45 I HN 0.320 nan 8.210 nan 0.000 0.531 46 V N 6.501 126.456 119.914 0.068 0.000 2.623 46 V HA 0.207 4.324 4.120 -0.005 0.000 0.304 46 V C 0.392 176.524 176.094 0.064 0.000 1.054 46 V CA -0.369 61.966 62.300 0.058 0.000 0.882 46 V CB 1.895 33.750 31.823 0.054 0.000 1.002 46 V HN 0.852 nan 8.190 nan 0.000 0.424 47 S N 0.819 116.550 115.700 0.051 0.000 2.572 47 S HA 0.040 4.507 4.470 -0.005 0.000 0.228 47 S C 1.006 175.632 174.600 0.044 0.000 0.963 47 S CA 0.353 58.579 58.200 0.042 0.000 0.939 47 S CB 0.136 63.348 63.200 0.020 0.000 0.804 47 S HN 0.886 nan 8.310 nan 0.000 0.480 48 S N 0.081 115.815 115.700 0.058 0.000 2.593 48 S HA 0.356 4.823 4.470 -0.005 0.000 0.236 48 S C 0.157 174.824 174.600 0.111 0.000 0.991 48 S CA -0.414 57.828 58.200 0.071 0.000 0.963 48 S CB -0.111 63.127 63.200 0.063 0.000 0.865 48 S HN 0.226 nan 8.310 nan 0.000 0.488 49 V N 2.760 122.745 119.914 0.118 0.000 2.585 49 V HA 0.358 4.474 4.120 -0.005 0.000 0.296 49 V C 0.101 176.292 176.094 0.163 0.000 1.035 49 V CA 0.055 62.451 62.300 0.159 0.000 1.084 49 V CB 0.835 32.763 31.823 0.175 0.000 0.953 49 V HN 0.653 nan 8.190 nan 0.000 0.483 50 I N 3.933 124.619 120.570 0.193 0.000 2.582 50 I HA 0.407 4.573 4.170 -0.005 0.000 0.292 50 I C -0.026 176.213 176.117 0.203 0.000 1.066 50 I CA -0.758 60.657 61.300 0.192 0.000 1.053 50 I CB 1.650 39.762 38.000 0.188 0.000 1.241 50 I HN 0.737 nan 8.210 nan 0.000 0.421 51 H N 7.386 126.525 119.070 0.115 0.000 2.886 51 H HA 0.179 4.731 4.556 -0.005 0.000 0.329 51 H C -0.337 175.052 175.328 0.101 0.000 1.044 51 H CA 0.629 56.733 56.048 0.093 0.000 1.456 51 H CB 1.363 31.165 29.762 0.066 0.000 1.464 51 H HN 0.684 nan 8.280 nan 0.000 0.573 52 L N 3.809 124.715 121.223 -0.528 0.000 2.577 52 L HA 0.332 4.669 4.340 -0.005 0.000 0.225 52 L C 1.003 177.618 176.870 -0.424 0.000 1.053 52 L CA 0.578 55.240 54.840 -0.296 0.000 0.866 52 L CB 0.862 42.864 42.059 -0.094 0.000 1.132 52 L HN 0.751 nan 8.230 nan 0.000 0.486 53 G N -1.583 106.780 108.800 -0.728 0.000 2.387 53 G HA2 0.445 4.402 3.960 -0.005 0.000 0.294 53 G HA3 0.445 4.402 3.960 -0.005 0.000 0.294 53 G C -0.460 174.405 174.900 -0.058 0.000 1.509 53 G CA 0.081 45.014 45.100 -0.280 0.000 0.806 53 G HN -0.145 nan 8.290 nan 0.000 0.546 54 A N -0.235 122.665 122.820 0.134 0.000 2.140 54 A HA 0.400 4.716 4.320 -0.005 0.000 0.209 54 A C 0.761 178.370 177.584 0.043 0.000 1.181 54 A CA 0.861 52.975 52.037 0.129 0.000 0.824 54 A CB -0.164 18.917 19.000 0.135 0.000 0.879 54 A HN 0.960 nan 8.150 nan 0.000 0.480 55 N N 1.436 120.153 118.700 0.028 0.000 2.653 55 N HA 0.348 5.085 4.740 -0.005 0.000 0.261 55 N C -3.236 172.277 175.510 0.006 0.000 1.216 55 N CA -0.968 52.089 53.050 0.012 0.000 0.784 55 N CB 1.206 39.702 38.487 0.014 0.000 1.327 55 N HN 0.056 nan 8.380 nan 0.000 0.539 56 P HA 0.368 nan 4.420 nan 0.000 0.276 56 P C -2.887 174.402 177.300 -0.018 0.000 1.244 56 P CA -1.363 61.731 63.100 -0.009 0.000 0.801 56 P CB 0.459 32.154 31.700 -0.009 0.000 1.006 57 P HA 0.202 nan 4.420 nan 0.000 0.273 57 P C -0.530 176.740 177.300 -0.050 0.000 1.319 57 P CA 0.412 63.491 63.100 -0.035 0.000 0.885 57 P CB 0.366 32.036 31.700 -0.050 0.000 1.015 63 I N 4.544 125.111 120.570 -0.006 0.000 2.353 63 I HA 0.398 4.565 4.170 -0.005 0.000 0.293 63 I C 1.165 177.218 176.117 -0.106 0.000 0.992 63 I CA -0.402 60.858 61.300 -0.068 0.000 1.268 63 I CB 1.151 39.066 38.000 -0.140 0.000 1.387 63 I HN 0.784 nan 8.210 nan 0.000 0.478 64 R N 5.642 126.094 120.500 -0.080 0.000 2.640 64 R HA 0.495 4.831 4.340 -0.005 0.000 0.270 64 R C -1.862 174.378 176.300 -0.101 0.000 1.024 64 R CA -0.082 55.971 56.100 -0.079 0.000 1.085 64 R CB -1.814 28.451 30.300 -0.059 0.000 0.963 64 R HN 0.746 nan 8.270 nan 0.000 0.426 70 R N 0.090 120.453 120.500 -0.230 0.000 2.120 70 R HA -0.148 4.189 4.340 -0.005 0.000 0.234 70 R C 2.099 178.402 176.300 0.005 0.000 1.123 70 R CA 2.785 58.841 56.100 -0.074 0.000 0.975 70 R CB -2.127 28.144 30.300 -0.047 0.000 0.866 70 R HN 0.881 nan 8.270 nan 0.000 0.446 71 H N -1.378 117.723 119.070 0.052 0.000 2.389 71 H HA -0.025 4.527 4.556 -0.006 0.000 0.299 71 H C 1.802 177.144 175.328 0.022 0.000 1.081 71 H CA 1.246 57.315 56.048 0.034 0.000 1.345 71 H CB -0.505 29.273 29.762 0.027 0.000 1.393 71 H HN 0.338 nan 8.280 nan 0.000 0.520 72 T N 1.516 116.254 114.554 0.308 0.000 2.652 72 T HA -0.190 4.157 4.350 -0.005 0.000 0.267 72 T C 1.663 176.407 174.700 0.074 0.000 1.039 72 T CA 1.592 63.784 62.100 0.153 0.000 1.153 72 T CB -0.551 68.393 68.868 0.128 0.000 0.863 72 T HN 0.286 nan 8.240 nan 0.000 0.428 73 F N 1.884 121.807 119.950 -0.044 0.000 2.146 73 F HA -0.038 4.487 4.527 -0.004 0.000 0.298 73 F C 2.274 178.022 175.800 -0.085 0.000 1.096 73 F CA 1.263 59.206 58.000 -0.096 0.000 1.275 73 F CB -0.333 38.615 39.000 -0.086 0.000 1.008 73 F HN 0.195 nan 8.300 nan 0.000 0.480 74 E N -0.026 120.131 120.200 -0.072 0.000 2.051 74 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 74 E C 1.896 178.396 176.600 -0.167 0.000 0.991 74 E CA 1.324 57.636 56.400 -0.147 0.000 0.799 74 E CB -0.283 29.421 29.700 0.006 0.000 0.748 74 E HN 0.405 nan 8.360 nan 0.000 0.449 75 N N 0.701 119.352 118.700 -0.081 0.000 2.120 75 N HA -0.079 4.658 4.740 -0.005 0.000 0.188 75 N C 1.176 176.621 175.510 -0.110 0.000 1.024 75 N CA 0.704 53.713 53.050 -0.067 0.000 0.852 75 N CB -0.213 38.263 38.487 -0.018 0.000 1.003 75 N HN 0.118 nan 8.380 nan 0.000 0.424 79 T N -4.072 110.446 114.554 -0.061 0.000 2.990 79 T HA 0.461 4.808 4.350 -0.005 0.000 0.250 79 T C 1.958 176.643 174.700 -0.025 0.000 1.041 79 T CA 1.555 63.626 62.100 -0.047 0.000 1.010 79 T CB 0.719 69.553 68.868 -0.058 0.000 1.003 79 T HN 2.162 nan 8.240 nan 0.000 0.499 80 G N 1.542 110.345 108.800 0.006 0.000 2.155 80 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.257 80 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.257 80 G C -0.162 174.825 174.900 0.145 0.000 0.983 80 G CA 0.533 45.676 45.100 0.072 0.000 0.676 80 G HN 0.684 nan 8.290 nan 0.000 0.528 81 L N -0.609 120.697 121.223 0.138 0.000 2.408 81 L HA 0.844 5.180 4.340 -0.005 0.000 0.268 81 L C -0.122 176.949 176.870 0.336 0.000 0.986 81 L CA -1.588 53.345 54.840 0.154 0.000 0.820 81 L CB 1.973 43.886 42.059 -0.242 0.000 1.303 81 L HN 0.330 nan 8.230 nan 0.000 0.411 82 Y N -0.372 120.054 120.300 0.209 0.000 2.656 82 Y HA 0.731 5.277 4.550 -0.007 0.000 0.334 82 Y C -0.553 175.404 175.900 0.094 0.000 1.179 82 Y CA -1.402 56.768 58.100 0.116 0.000 1.050 82 Y CB 1.151 39.637 38.460 0.043 0.000 1.308 82 Y HN 0.524 nan 8.280 nan 0.000 0.456 83 T N -0.019 114.563 114.554 0.047 0.000 2.888 83 T HA 0.839 5.185 4.350 -0.005 0.000 0.284 83 T C -0.863 173.757 174.700 -0.133 0.000 1.017 83 T CA -0.636 61.307 62.100 -0.261 0.000 1.022 83 T CB 1.384 69.835 68.868 -0.695 0.000 1.013 83 T HN 0.715 nan 8.240 nan 0.000 0.465 84 I N 2.790 123.163 120.570 -0.329 0.000 2.436 84 I HA 0.403 4.570 4.170 -0.005 0.000 0.289 84 I C -0.425 175.512 176.117 -0.300 0.000 1.010 84 I CA -0.937 60.159 61.300 -0.340 0.000 1.098 84 I CB 1.551 39.231 38.000 -0.532 0.000 1.266 84 I HN 0.669 nan 8.210 nan 0.000 0.434 85 N N 5.222 123.902 118.700 -0.033 0.000 2.461 85 N HA 0.311 5.048 4.740 -0.005 0.000 0.284 85 N C -0.791 174.844 175.510 0.208 0.000 1.049 85 N CA -0.723 52.392 53.050 0.109 0.000 0.889 85 N CB 1.566 40.126 38.487 0.121 0.000 1.365 85 N HN 0.596 nan 8.380 nan 0.000 0.499 86 H N 0.791 119.911 119.070 0.084 0.000 2.964 86 H HA 0.052 4.604 4.556 -0.006 0.000 0.328 86 H C 0.306 175.691 175.328 0.095 0.000 1.030 86 H CA -0.042 56.065 56.048 0.098 0.000 1.445 86 H CB 1.330 31.152 29.762 0.100 0.000 1.449 86 H HN 0.157 nan 8.280 nan 0.000 0.581 87 V N 4.145 124.163 119.914 0.172 0.000 2.686 87 V HA -0.029 4.088 4.120 -0.005 0.000 0.295 87 V C 0.378 176.572 176.094 0.168 0.000 1.055 87 V CA -0.173 62.225 62.300 0.163 0.000 1.050 87 V CB 1.080 33.011 31.823 0.181 0.000 0.984 87 V HN 0.850 nan 8.190 nan 0.000 0.482 88 N N 2.035 120.831 118.700 0.159 0.000 2.577 88 N HA 0.280 5.017 4.740 -0.005 0.000 0.285 88 N C 0.391 176.006 175.510 0.175 0.000 1.309 88 N CA -0.931 52.207 53.050 0.146 0.000 0.798 88 N CB 1.202 39.761 38.487 0.121 0.000 1.463 88 N HN 0.499 nan 8.380 nan 0.000 0.518 89 Q N -0.370 119.523 119.800 0.154 0.000 2.234 89 Q HA -0.090 4.247 4.340 -0.005 0.000 0.206 89 Q C 0.661 176.815 176.000 0.257 0.000 0.980 89 Q CA 1.682 57.617 55.803 0.220 0.000 0.869 89 Q CB -0.130 28.682 28.738 0.123 0.000 0.912 89 Q HN 0.734 nan 8.270 nan 0.000 0.436 90 S N 0.390 116.173 115.700 0.139 0.000 2.453 90 S HA -0.037 4.430 4.470 -0.005 0.000 0.231 90 S C 1.596 176.214 174.600 0.030 0.000 1.005 90 S CA 1.020 59.264 58.200 0.073 0.000 0.949 90 S CB -0.002 63.230 63.200 0.052 0.000 0.774 90 S HN 0.630 nan 8.310 nan 0.000 0.510 91 I N -1.649 118.957 120.570 0.059 0.000 4.050 91 I HA 0.298 4.465 4.170 -0.005 0.000 0.327 91 I C 1.500 177.604 176.117 -0.021 0.000 1.473 91 I CA -0.568 60.733 61.300 0.002 0.000 1.124 91 I CB -0.244 37.777 38.000 0.035 0.000 1.129 91 I HN 0.197 nan 8.210 nan 0.000 0.428 92 Y N 0.935 121.187 120.300 -0.080 0.000 2.293 92 Y HA 0.100 4.647 4.550 -0.005 0.000 0.291 92 Y C 2.178 177.910 175.900 -0.281 0.000 1.137 92 Y CA 0.903 58.889 58.100 -0.190 0.000 1.202 92 Y CB -0.636 37.668 38.460 -0.259 0.000 0.990 92 Y HN 0.077 nan 8.280 nan 0.000 0.537 93 E N 0.617 120.301 120.200 -0.861 0.000 2.051 93 E HA -0.186 4.161 4.350 -0.005 0.000 0.192 93 E C 2.067 178.537 176.600 -0.216 0.000 0.991 93 E CA 1.352 57.400 56.400 -0.586 0.000 0.799 93 E CB -0.180 29.183 29.700 -0.562 0.000 0.748 93 E HN 0.621 nan 8.360 nan 0.000 0.449 94 Q N 0.097 119.798 119.800 -0.166 0.000 2.119 94 Q HA -0.052 4.285 4.340 -0.005 0.000 0.201 94 Q C 2.126 178.107 176.000 -0.032 0.000 0.972 94 Q CA 1.148 56.910 55.803 -0.068 0.000 0.847 94 Q CB -0.449 28.255 28.738 -0.057 0.000 0.903 94 Q HN 0.230 nan 8.270 nan 0.000 0.433 95 A N 0.371 123.176 122.820 -0.024 0.000 1.883 95 A HA -0.259 4.057 4.320 -0.005 0.000 0.217 95 A C 1.976 179.600 177.584 0.066 0.000 1.186 95 A CA 2.020 54.070 52.037 0.022 0.000 0.624 95 A CB -0.949 18.096 19.000 0.076 0.000 0.822 95 A HN 0.477 nan 8.150 nan 0.000 0.444 96 H N -0.845 118.205 119.070 -0.034 0.000 2.352 96 H HA -0.180 4.373 4.556 -0.005 0.000 0.299 96 H C 2.149 177.507 175.328 0.050 0.000 1.097 96 H CA 2.154 58.225 56.048 0.038 0.000 1.311 96 H CB -0.098 29.633 29.762 -0.053 0.000 1.377 96 H HN 0.484 nan 8.280 nan 0.000 0.504 97 Q N 0.057 119.896 119.800 0.066 0.000 2.226 97 Q HA -0.124 4.213 4.340 -0.005 0.000 0.204 97 Q C 2.336 178.404 176.000 0.112 0.000 0.975 97 Q CA 1.975 57.818 55.803 0.067 0.000 0.866 97 Q CB -0.610 28.182 28.738 0.090 0.000 0.915 97 Q HN 0.699 nan 8.270 nan 0.000 0.440 98 T N -2.606 111.988 114.554 0.067 0.000 2.897 98 T HA -0.175 4.172 4.350 -0.005 0.000 0.271 98 T C 1.722 176.509 174.700 0.145 0.000 1.084 98 T CA 1.423 63.583 62.100 0.099 0.000 1.123 98 T CB -0.632 68.221 68.868 -0.026 0.000 0.865 98 T HN 0.358 nan 8.240 nan 0.000 0.496 99 S N 1.167 116.875 115.700 0.013 0.000 2.561 99 S HA 0.479 4.946 4.470 -0.005 0.000 0.225 99 S C 1.142 175.708 174.600 -0.057 0.000 0.977 99 S CA -0.084 58.095 58.200 -0.035 0.000 0.926 99 S CB -0.663 62.456 63.200 -0.136 0.000 0.769 99 S HN 0.870 nan 8.310 nan 0.000 0.533 100 A N 1.616 124.390 122.820 -0.077 0.000 2.448 100 A HA 0.574 4.891 4.320 -0.005 0.000 0.239 100 A C 0.762 178.146 177.584 -0.333 0.000 1.080 100 A CA 0.054 51.931 52.037 -0.266 0.000 0.779 100 A CB -0.311 18.414 19.000 -0.458 0.000 1.026 100 A HN 0.911 nan 8.150 nan 0.000 0.499 101 R N 0.547 120.849 120.500 -0.331 0.000 2.267 101 R HA 0.523 4.860 4.340 -0.005 0.000 0.319 101 R C -0.903 175.191 176.300 -0.345 0.000 1.067 101 R CA 0.095 56.064 56.100 -0.217 0.000 0.936 101 R CB -0.398 29.824 30.300 -0.130 0.000 1.006 101 R HN 0.684 nan 8.270 nan 0.000 0.452 102 Y N -0.058 120.263 120.300 0.035 0.000 2.602 102 Y HA 0.485 5.032 4.550 -0.006 0.000 0.330 102 Y C 1.340 177.272 175.900 0.053 0.000 1.114 102 Y CA -0.192 57.936 58.100 0.046 0.000 1.182 102 Y CB 1.236 39.731 38.460 0.059 0.000 1.305 102 Y HN 0.846 nan 8.280 nan 0.000 0.502 103 D N 0.379 120.919 120.400 0.234 0.000 2.443 103 D HA 0.289 4.926 4.640 -0.005 0.000 0.234 103 D C 1.299 177.690 176.300 0.151 0.000 1.172 103 D CA 0.524 54.609 54.000 0.142 0.000 0.878 103 D CB 0.158 41.024 40.800 0.110 0.000 1.204 103 D HN 0.783 nan 8.370 nan 0.000 0.453 104 K N -0.862 119.604 120.400 0.110 0.000 2.059 104 K HA 0.002 4.319 4.320 -0.005 0.000 0.212 104 K C 1.992 178.663 176.600 0.119 0.000 1.050 104 K CA 2.639 58.996 56.287 0.117 0.000 0.927 104 K CB -1.367 31.178 32.500 0.076 0.000 0.714 104 K HN 1.102 nan 8.250 nan 0.000 0.447 105 D N 0.356 120.802 120.400 0.078 0.000 2.395 105 D HA 0.271 4.907 4.640 -0.005 0.000 0.226 105 D C 0.307 176.623 176.300 0.027 0.000 1.146 105 D CA 0.208 54.236 54.000 0.046 0.000 0.830 105 D CB -0.078 nan 40.800 nan 0.000 0.958 105 D HN 0.720 nan 8.370 nan 0.000 0.501 106 E N 0.455 120.682 120.200 0.045 0.000 2.081 106 E HA 0.359 4.706 4.350 -0.005 0.000 0.276 106 E C -0.278 176.274 176.600 -0.081 0.000 0.950 106 E CA -0.399 56.003 56.400 0.003 0.000 0.776 106 E CB 1.073 30.809 29.700 0.060 0.000 1.094 106 E HN 0.178 nan 8.360 nan 0.000 0.402 107 S N 3.590 119.232 115.700 -0.097 0.000 2.549 107 S HA 0.014 4.481 4.470 -0.005 0.000 0.279 107 S C 0.674 175.140 174.600 -0.223 0.000 1.321 107 S CA -0.281 57.850 58.200 -0.115 0.000 1.054 107 S CB 0.780 63.981 63.200 0.002 0.000 0.899 107 S HN 0.609 nan 8.310 nan 0.000 0.497 108 E N 3.566 123.593 120.200 -0.289 0.000 2.268 108 E HA 0.010 4.357 4.350 -0.005 0.000 0.195 108 E C 0.925 177.346 176.600 -0.298 0.000 0.995 108 E CA 0.997 57.141 56.400 -0.426 0.000 0.836 108 E CB -0.183 29.323 29.700 -0.324 0.000 0.763 108 E HN 0.790 nan 8.360 nan 0.000 0.491 109 F N 0.790 120.640 119.950 -0.166 0.000 2.102 109 F HA -0.136 4.387 4.527 -0.007 0.000 0.298 109 F C 2.398 178.128 175.800 -0.116 0.000 1.105 109 F CA 1.370 59.302 58.000 -0.114 0.000 1.239 109 F CB -0.241 38.707 39.000 -0.088 0.000 0.991 109 F HN -0.010 nan 8.300 nan 0.000 0.474 110 E N 0.374 120.619 120.200 0.075 0.000 2.077 110 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 110 E C 2.121 178.688 176.600 -0.055 0.000 0.989 110 E CA 1.260 57.662 56.400 0.004 0.000 0.800 110 E CB -0.394 29.296 29.700 -0.016 0.000 0.746 110 E HN 0.238 nan 8.360 nan 0.000 0.452 111 A N -0.203 122.515 122.820 -0.170 0.000 2.121 111 A HA 0.016 4.333 4.320 -0.005 0.000 0.218 111 A C 1.328 178.851 177.584 -0.102 0.000 1.154 111 A CA 1.418 53.327 52.037 -0.213 0.000 0.679 111 A CB -0.593 17.988 19.000 -0.697 0.000 0.795 111 A HN 0.405 nan 8.150 nan 0.000 0.458 112 T N -6.117 108.383 114.554 -0.089 0.000 2.858 112 T HA 0.542 4.889 4.350 -0.005 0.000 0.285 112 T C 1.006 175.701 174.700 -0.009 0.000 1.052 112 T CA 0.081 62.159 62.100 -0.037 0.000 1.009 112 T CB 1.325 70.158 68.868 -0.059 0.000 1.241 112 T HN 0.289 nan 8.240 nan 0.000 0.542 113 G N -0.107 108.690 108.800 -0.005 0.000 2.848 113 G HA2 0.259 4.216 3.960 -0.005 0.000 0.208 113 G HA3 0.259 4.216 3.960 -0.005 0.000 0.208 113 G C 0.450 175.365 174.900 0.026 0.000 1.152 113 G CA -0.148 44.956 45.100 0.006 0.000 0.789 113 G HN 0.648 nan 8.290 nan 0.000 0.531 114 L N 0.701 121.944 121.223 0.034 0.000 2.418 114 L HA 0.380 4.717 4.340 -0.005 0.000 0.265 114 L C 0.048 177.039 176.870 0.202 0.000 1.143 114 L CA -0.192 54.699 54.840 0.085 0.000 0.809 114 L CB 1.362 43.434 42.059 0.022 0.000 1.124 114 L HN -0.132 nan 8.230 nan 0.000 0.456 115 T N 2.142 116.831 114.554 0.224 0.000 2.812 115 T HA 0.402 4.748 4.350 -0.005 0.000 0.282 115 T C -2.546 172.201 174.700 0.079 0.000 0.990 115 T CA -1.249 60.938 62.100 0.145 0.000 0.960 115 T CB 1.877 70.776 68.868 0.052 0.000 0.948 115 T HN 0.355 nan 8.240 nan 0.000 0.438 116 P HA 0.343 nan 4.420 nan 0.000 0.274 116 P C -0.710 176.393 177.300 -0.328 0.000 1.237 116 P CA -0.361 62.316 63.100 -0.706 0.000 0.793 116 P CB 1.087 32.083 31.700 -1.172 0.000 0.977 117 E N 0.956 120.950 120.200 -0.344 0.000 2.311 117 E HA 0.299 4.646 4.350 -0.005 0.000 0.281 117 E C -1.663 174.801 176.600 -0.227 0.000 0.905 117 E CA -0.526 55.768 56.400 -0.178 0.000 0.778 117 E CB 1.039 30.688 29.700 -0.085 0.000 1.240 117 E HN 0.286 nan 8.360 nan 0.000 0.410 118 Y N 3.344 123.664 120.300 0.033 0.000 2.342 118 Y HA 0.528 5.075 4.550 -0.005 0.000 0.334 118 Y C -0.078 175.860 175.900 0.062 0.000 1.067 118 Y CA -0.424 57.740 58.100 0.107 0.000 1.128 118 Y CB 1.310 39.796 38.460 0.042 0.000 1.200 118 Y HN 0.361 nan 8.280 nan 0.000 0.464 119 L N 1.551 122.938 121.223 0.272 0.000 2.422 119 L HA 0.364 4.701 4.340 -0.005 0.000 0.264 119 L C 0.098 177.097 176.870 0.214 0.000 0.984 119 L CA -1.044 53.812 54.840 0.027 0.000 0.819 119 L CB 2.182 43.885 42.059 -0.593 0.000 1.330 119 L HN 0.718 nan 8.230 nan 0.000 0.410 120 S N 1.481 117.281 115.700 0.168 0.000 3.549 120 S HA -0.193 4.273 4.470 -0.005 0.000 0.366 120 S C 0.213 174.955 174.600 0.236 0.000 1.012 120 S CA 1.028 59.354 58.200 0.210 0.000 1.141 120 S CB -1.098 62.267 63.200 0.276 0.000 0.910 120 S HN 0.968 nan 8.310 nan 0.000 0.471 121 D N -2.313 118.209 120.400 0.203 0.000 3.059 121 D HA -0.202 4.435 4.640 -0.005 0.000 0.220 121 D C -0.201 176.239 176.300 0.233 0.000 1.169 121 D CA 1.308 55.409 54.000 0.169 0.000 0.902 121 D CB -1.568 39.301 40.800 0.115 0.000 1.116 121 D HN 0.651 nan 8.370 nan 0.000 0.417 122 F N 1.087 121.147 119.950 0.183 0.000 2.424 122 F HA 0.257 4.783 4.527 -0.001 0.000 0.356 122 F C 0.846 176.760 175.800 0.190 0.000 1.110 122 F CA -0.779 57.328 58.000 0.179 0.000 1.161 122 F CB 0.642 39.787 39.000 0.241 0.000 1.115 122 F HN -0.000 nan 8.300 nan 0.000 0.507 123 C N 6.310 125.375 119.300 -0.391 0.000 2.882 123 C HA 0.690 5.147 4.460 -0.005 0.000 0.492 123 C C 0.400 175.257 174.990 -0.221 0.000 1.279 123 C CA -0.211 58.681 59.018 -0.210 0.000 1.551 123 C CB -2.769 24.841 27.740 -0.217 0.000 2.037 123 C HN 0.766 nan 8.230 nan 0.000 0.625 124 A N 2.033 124.802 122.820 -0.085 0.000 2.547 124 A HA 0.820 5.137 4.320 -0.005 0.000 0.297 124 A C -3.003 174.510 177.584 -0.118 0.000 1.056 124 A CA -1.031 50.993 52.037 -0.021 0.000 0.688 124 A CB 1.493 20.482 19.000 -0.017 0.000 1.282 124 A HN 0.197 nan 8.150 nan 0.000 0.400 125 P HA 0.547 nan 4.420 nan 0.000 0.282 125 P C -0.880 176.210 177.300 -0.350 0.000 1.249 125 P CA -0.025 62.688 63.100 -0.645 0.000 0.806 125 P CB 0.573 31.855 31.700 -0.697 0.000 0.984 126 F N 0.362 120.177 119.950 -0.225 0.000 2.380 126 F HA 0.297 4.821 4.527 -0.004 0.000 0.319 126 F C 0.717 176.534 175.800 0.028 0.000 1.113 126 F CA -0.642 57.315 58.000 -0.071 0.000 1.056 126 F CB 0.896 39.808 39.000 -0.146 0.000 1.289 126 F HN -0.017 nan 8.300 nan 0.000 0.515 127 V N 2.144 122.244 119.914 0.310 0.000 2.364 127 V HA 0.114 4.231 4.120 -0.005 0.000 0.272 127 V C 1.009 177.197 176.094 0.157 0.000 1.036 127 V CA -0.683 61.782 62.300 0.275 0.000 0.880 127 V CB 1.100 33.038 31.823 0.192 0.000 0.991 127 V HN 0.770 nan 8.190 nan 0.000 0.460 128 K N 3.435 123.899 120.400 0.106 0.000 2.063 128 K HA -0.196 4.121 4.320 -0.005 0.000 0.208 128 K C 1.461 178.082 176.600 0.035 0.000 1.048 128 K CA 1.929 58.236 56.287 0.033 0.000 0.928 128 K CB 0.235 32.743 32.500 0.012 0.000 0.713 128 K HN 0.730 nan 8.250 nan 0.000 0.442 129 E N 0.495 120.731 120.200 0.060 0.000 2.418 129 E HA -0.014 4.333 4.350 -0.005 0.000 0.197 129 E C 0.288 176.924 176.600 0.060 0.000 1.026 129 E CA 0.097 56.528 56.400 0.052 0.000 0.862 129 E CB 0.354 30.087 29.700 0.054 0.000 0.799 129 E HN 0.086 nan 8.360 nan 0.000 0.518 130 S N 0.027 115.772 115.700 0.076 0.000 2.548 130 S HA 0.166 4.633 4.470 -0.005 0.000 0.277 130 S C 0.768 175.404 174.600 0.060 0.000 1.315 130 S CA -0.476 57.779 58.200 0.091 0.000 1.050 130 S CB 0.684 63.958 63.200 0.123 0.000 0.918 130 S HN 0.100 nan 8.310 nan 0.000 0.497 131 R N 1.787 122.321 120.500 0.058 0.000 2.280 131 R HA 0.311 4.648 4.340 -0.005 0.000 0.195 131 R C -0.645 175.647 176.300 -0.014 0.000 0.935 131 R CA 0.111 56.225 56.100 0.023 0.000 1.033 131 R CB 0.121 30.438 30.300 0.028 0.000 0.964 131 R HN 0.433 nan 8.270 nan 0.000 0.489 132 L N 1.205 122.410 121.223 -0.031 0.000 2.580 132 L HA 0.323 4.660 4.340 -0.005 0.000 0.266 132 L C -1.616 175.249 176.870 -0.007 0.000 0.955 132 L CA -0.449 54.318 54.840 -0.122 0.000 0.886 132 L CB 1.356 43.147 42.059 -0.447 0.000 1.263 132 L HN 0.002 nan 8.230 nan 0.000 0.406 133 K N 3.539 124.027 120.400 0.147 0.000 2.579 133 K HA 0.747 5.064 4.320 -0.005 0.000 0.284 133 K C -2.019 174.842 176.600 0.435 0.000 0.990 133 K CA -0.834 55.595 56.287 0.238 0.000 0.880 133 K CB 2.378 35.037 32.500 0.266 0.000 1.488 133 K HN 0.459 nan 8.250 nan 0.000 0.425 134 Y N -2.356 118.167 120.300 0.372 0.000 2.558 134 Y HA 0.443 4.990 4.550 -0.005 0.000 0.333 134 Y C -0.916 175.102 175.900 0.196 0.000 1.125 134 Y CA -1.154 57.122 58.100 0.294 0.000 1.039 134 Y CB 1.072 39.566 38.460 0.058 0.000 1.331 134 Y HN 0.692 nan 8.280 nan 0.000 0.456 135 S N 1.044 116.840 115.700 0.160 0.000 2.584 135 S HA 0.799 5.266 4.470 -0.005 0.000 0.273 135 S C -0.656 173.734 174.600 -0.349 0.000 1.311 135 S CA -0.539 57.355 58.200 -0.511 0.000 1.034 135 S CB 1.469 63.875 63.200 -1.325 0.000 0.939 135 S HN 0.740 nan 8.310 nan 0.000 0.513 136 V N 0.713 120.368 119.914 -0.432 0.000 2.808 136 V HA 0.824 4.941 4.120 -0.005 0.000 0.308 136 V C -0.008 175.907 176.094 -0.298 0.000 1.099 136 V CA -0.912 61.143 62.300 -0.409 0.000 0.920 136 V CB 1.611 32.957 31.823 -0.795 0.000 1.014 136 V HN 1.182 nan 8.190 nan 0.000 0.425 137 K N 2.837 123.164 120.400 -0.121 0.000 2.274 137 K HA 0.802 5.119 4.320 -0.005 0.000 0.262 137 K C -0.805 175.830 176.600 0.059 0.000 0.961 137 K CA -0.755 55.554 56.287 0.037 0.000 0.833 137 K CB 1.570 34.127 32.500 0.095 0.000 1.102 137 K HN 0.777 nan 8.250 nan 0.000 0.436 138 L N 3.241 124.572 121.223 0.179 0.000 2.540 138 L HA 0.198 4.535 4.340 -0.005 0.000 0.276 138 L C 1.169 178.113 176.870 0.123 0.000 1.212 138 L CA 0.852 55.828 54.840 0.227 0.000 0.893 138 L CB 1.022 43.208 42.059 0.212 0.000 1.138 138 L HN 0.697 nan 8.230 nan 0.000 0.491 139 V N 0.619 120.594 119.914 0.102 0.000 3.497 139 V HA 0.505 4.622 4.120 -0.005 0.000 0.272 139 V C 0.243 176.366 176.094 0.048 0.000 1.474 139 V CA 0.162 62.498 62.300 0.060 0.000 1.025 139 V CB -0.172 31.673 31.823 0.035 0.000 0.820 139 V HN 0.841 nan 8.190 nan 0.000 0.437 140 E N 0.689 120.923 120.200 0.057 0.000 2.400 140 E HA 0.442 4.789 4.350 -0.005 0.000 0.285 140 E C -1.677 174.980 176.600 0.096 0.000 1.005 140 E CA -0.574 55.850 56.400 0.041 0.000 0.816 140 E CB 1.785 31.483 29.700 -0.005 0.000 1.220 140 E HN 0.768 nan 8.360 nan 0.000 0.426 141 H N 0.184 119.282 119.070 0.047 0.000 2.589 141 H HA 0.709 5.263 4.556 -0.005 0.000 0.351 141 H C -1.079 174.326 175.328 0.128 0.000 1.074 141 H CA -0.521 55.581 56.048 0.090 0.000 1.203 141 H CB 1.492 31.363 29.762 0.181 0.000 1.558 141 H HN 0.445 nan 8.280 nan 0.000 0.522 142 Q N 2.087 121.994 119.800 0.178 0.000 2.331 142 Q HA 0.287 4.624 4.340 -0.005 0.000 0.267 142 Q C -1.267 174.885 176.000 0.254 0.000 1.006 142 Q CA -1.150 54.749 55.803 0.160 0.000 0.818 142 Q CB 0.872 29.729 28.738 0.198 0.000 1.276 142 Q HN 0.954 nan 8.270 nan 0.000 0.450 143 H N 1.851 120.997 119.070 0.127 0.000 2.646 143 H HA 0.530 5.082 4.556 -0.005 0.000 0.325 143 H C -0.542 174.826 175.328 0.067 0.000 1.075 143 H CA -0.345 55.770 56.048 0.111 0.000 1.421 143 H CB 0.623 30.444 29.762 0.098 0.000 1.461 143 H HN 0.630 nan 8.280 nan 0.000 0.525 144 L N 5.756 126.768 121.223 -0.353 0.000 2.287 144 L HA 0.323 4.660 4.340 -0.005 0.000 0.280 144 L C 1.251 177.924 176.870 -0.329 0.000 1.055 144 L CA -0.462 54.235 54.840 -0.238 0.000 0.863 144 L CB 1.139 43.094 42.059 -0.174 0.000 1.245 144 L HN 0.792 nan 8.230 nan 0.000 0.432 145 A N 4.438 127.189 122.820 -0.116 0.000 2.070 145 A HA -0.147 4.169 4.320 -0.005 0.000 0.220 145 A C 2.067 179.631 177.584 -0.033 0.000 1.159 145 A CA 1.251 53.286 52.037 -0.003 0.000 0.656 145 A CB -0.457 18.597 19.000 0.091 0.000 0.800 145 A HN 0.885 nan 8.150 nan 0.000 0.453 146 I N -1.624 118.914 120.570 -0.053 0.000 2.315 146 I HA -0.240 3.927 4.170 -0.005 0.000 0.251 146 I C 1.076 177.161 176.117 -0.053 0.000 1.125 146 I CA 2.223 63.496 61.300 -0.045 0.000 1.392 146 I CB -0.484 37.486 38.000 -0.050 0.000 1.065 146 I HN 0.486 nan 8.210 nan 0.000 0.424 147 N N -0.009 118.641 118.700 -0.083 0.000 2.193 147 N HA 0.157 4.894 4.740 -0.005 0.000 0.236 147 N C 0.930 176.382 175.510 -0.097 0.000 1.347 147 N CA 0.116 53.121 53.050 -0.075 0.000 0.812 147 N CB 0.231 38.675 38.487 -0.072 0.000 1.297 147 N HN 0.455 nan 8.380 nan 0.000 0.499 148 G N 0.398 109.113 108.800 -0.142 0.000 2.153 148 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.252 148 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.252 148 G C 0.190 174.945 174.900 -0.241 0.000 0.994 148 G CA 0.837 45.843 45.100 -0.156 0.000 0.698 148 G HN 0.905 nan 8.290 nan 0.000 0.521 149 T N -2.169 112.214 114.554 -0.285 0.000 2.881 149 T HA 0.698 5.044 4.350 -0.005 0.000 0.278 149 T C -0.337 174.202 174.700 -0.268 0.000 0.982 149 T CA -0.629 61.338 62.100 -0.222 0.000 0.989 149 T CB 2.490 71.275 68.868 -0.140 0.000 1.058 149 T HN 0.130 nan 8.240 nan 0.000 0.529 150 E N 0.484 120.587 120.200 -0.162 0.000 2.210 150 E HA 0.382 4.729 4.350 -0.005 0.000 0.266 150 E C -1.715 174.967 176.600 0.137 0.000 0.883 150 E CA -0.630 55.748 56.400 -0.036 0.000 0.761 150 E CB 2.038 31.583 29.700 -0.258 0.000 1.156 150 E HN 0.627 nan 8.360 nan 0.000 0.412 151 F N 3.698 123.678 119.950 0.050 0.000 2.332 151 F HA 0.262 4.786 4.527 -0.005 0.000 0.368 151 F C -0.836 175.050 175.800 0.143 0.000 1.110 151 F CA -1.069 56.971 58.000 0.066 0.000 1.087 151 F CB 0.561 39.585 39.000 0.041 0.000 1.235 151 F HN 0.047 nan 8.300 nan 0.000 0.470 152 V N 7.905 127.814 119.914 -0.008 0.000 2.383 152 V HA 0.355 4.471 4.120 -0.005 0.000 0.275 152 V C 0.261 176.228 176.094 -0.211 0.000 1.036 152 V CA -0.532 61.749 62.300 -0.033 0.000 0.889 152 V CB 1.204 33.047 31.823 0.033 0.000 0.985 152 V HN 0.526 nan 8.190 nan 0.000 0.459 153 I N 4.242 124.713 120.570 -0.165 0.000 2.406 153 I HA 0.748 4.915 4.170 -0.005 0.000 0.290 153 I C 0.560 176.704 176.117 0.045 0.000 0.999 153 I CA -0.177 61.029 61.300 -0.158 0.000 1.124 153 I CB 1.925 39.782 38.000 -0.238 0.000 1.289 153 I HN 0.734 nan 8.210 nan 0.000 0.441 154 G N 4.066 112.927 108.800 0.102 0.000 2.619 154 G HA2 0.494 4.451 3.960 -0.005 0.000 0.296 154 G HA3 0.494 4.451 3.960 -0.005 0.000 0.296 154 G C -1.727 173.191 174.900 0.031 0.000 1.334 154 G CA -0.440 44.729 45.100 0.115 0.000 0.934 154 G HN 0.574 nan 8.290 nan 0.000 0.476 155 E N 0.595 120.796 120.200 0.002 0.000 2.175 155 E HA 0.404 4.751 4.350 -0.005 0.000 0.278 155 E C -0.077 176.505 176.600 -0.031 0.000 0.969 155 E CA -0.617 55.776 56.400 -0.012 0.000 0.796 155 E CB 1.165 30.863 29.700 -0.003 0.000 1.104 155 E HN 0.327 nan 8.360 nan 0.000 0.395 156 I N 4.749 125.300 120.570 -0.031 0.000 2.556 156 I HA -0.048 4.119 4.170 -0.005 0.000 0.284 156 I C 0.826 176.911 176.117 -0.052 0.000 1.114 156 I CA -0.113 61.166 61.300 -0.034 0.000 1.418 156 I CB 0.962 38.898 38.000 -0.107 0.000 1.394 156 I HN 0.523 nan 8.210 nan 0.000 0.552 157 V N 4.508 124.381 119.914 -0.067 0.000 2.906 157 V HA 0.140 4.257 4.120 -0.005 0.000 0.221 157 V C -0.082 175.957 176.094 -0.093 0.000 1.147 157 V CA 0.659 62.914 62.300 -0.075 0.000 1.235 157 V CB -0.041 31.725 31.823 -0.095 0.000 1.000 157 V HN 0.652 nan 8.190 nan 0.000 0.510 158 D N -0.473 119.860 120.400 -0.113 0.000 2.342 158 D HA 0.618 5.255 4.640 -0.005 0.000 0.243 158 D C -0.993 175.167 176.300 -0.234 0.000 1.019 158 D CA -0.101 53.776 54.000 -0.204 0.000 0.864 158 D CB 2.404 43.068 40.800 -0.226 0.000 1.315 158 D HN 0.029 nan 8.370 nan 0.000 0.468 159 V N 1.974 121.642 119.914 -0.411 0.000 2.628 159 V HA 0.470 4.587 4.120 -0.005 0.000 0.306 159 V C -1.085 174.633 176.094 -0.627 0.000 1.045 159 V CA -0.699 61.421 62.300 -0.300 0.000 0.905 159 V CB 1.171 32.884 31.823 -0.184 0.000 0.997 159 V HN 0.424 nan 8.190 nan 0.000 0.436 160 Y N 2.801 123.057 120.300 -0.074 0.000 2.361 160 Y HA 0.769 5.316 4.550 -0.005 0.000 0.337 160 Y C -0.194 175.646 175.900 -0.099 0.000 0.965 160 Y CA -0.857 57.163 58.100 -0.134 0.000 1.091 160 Y CB 2.203 40.506 38.460 -0.261 0.000 1.182 160 Y HN 0.442 nan 8.280 nan 0.000 0.450 161 V N 2.946 122.877 119.914 0.027 0.000 3.012 161 V HA 0.411 4.528 4.120 -0.005 0.000 0.307 161 V C -1.085 175.000 176.094 -0.014 0.000 1.166 161 V CA -0.801 61.488 62.300 -0.017 0.000 0.974 161 V CB 2.048 33.833 31.823 -0.065 0.000 1.040 161 V HN 0.737 nan 8.190 nan 0.000 0.428 162 D N 3.288 123.677 120.400 -0.019 0.000 2.478 162 D HA 0.104 4.741 4.640 -0.005 0.000 0.234 162 D C -0.074 176.216 176.300 -0.017 0.000 1.154 162 D CA 0.620 54.612 54.000 -0.013 0.000 0.874 162 D CB 0.423 41.217 40.800 -0.010 0.000 1.198 162 D HN 0.549 nan 8.370 nan 0.000 0.455 163 D N 1.734 122.127 120.400 -0.011 0.000 2.423 163 D HA -0.038 4.599 4.640 -0.005 0.000 0.238 163 D C 0.867 177.160 176.300 -0.011 0.000 1.142 163 D CA 0.334 54.327 54.000 -0.011 0.000 0.884 163 D CB 0.444 41.240 40.800 -0.007 0.000 1.199 163 D HN 0.316 nan 8.370 nan 0.000 0.438 164 N N 0.279 118.972 118.700 -0.012 0.000 2.936 164 N HA -0.240 4.496 4.740 -0.005 0.000 0.236 164 N C 0.868 176.371 175.510 -0.010 0.000 0.930 164 N CA 1.169 54.215 53.050 -0.008 0.000 0.966 164 N CB -1.278 37.208 38.487 -0.001 0.000 1.090 164 N HN 0.499 nan 8.380 nan 0.000 0.592 165 A N 0.076 122.882 122.820 -0.024 0.000 1.930 165 A HA 0.218 4.534 4.320 -0.005 0.000 0.215 165 A C 0.983 178.534 177.584 -0.054 0.000 1.176 165 A CA 1.081 53.095 52.037 -0.039 0.000 0.632 165 A CB 0.299 19.266 19.000 -0.054 0.000 0.819 165 A HN 0.088 nan 8.150 nan 0.000 0.445 166 V N 2.313 122.196 119.914 -0.051 0.000 2.408 166 V HA 0.132 4.249 4.120 -0.005 0.000 0.267 166 V C 0.080 176.167 176.094 -0.012 0.000 1.047 166 V CA -0.417 61.851 62.300 -0.053 0.000 0.937 166 V CB 0.574 32.362 31.823 -0.059 0.000 0.999 166 V HN 0.557 nan 8.190 nan 0.000 0.472 167 Q N 2.114 121.928 119.800 0.024 0.000 2.396 167 Q HA 0.170 4.507 4.340 -0.005 0.000 0.221 167 Q C 1.520 177.544 176.000 0.040 0.000 1.025 167 Q CA 0.271 56.108 55.803 0.057 0.000 0.946 167 Q CB 0.643 29.458 28.738 0.128 0.000 1.224 167 Q HN 0.897 nan 8.270 nan 0.000 0.539 168 T N -2.529 112.044 114.554 0.033 0.000 2.962 168 T HA -0.142 4.205 4.350 -0.005 0.000 0.270 168 T C 0.936 175.650 174.700 0.022 0.000 1.088 168 T CA 1.383 63.494 62.100 0.019 0.000 1.127 168 T CB -0.165 68.710 68.868 0.012 0.000 0.883 168 T HN 0.713 nan 8.240 nan 0.000 0.493 169 D N 0.709 121.133 120.400 0.040 0.000 2.340 169 D HA 0.246 4.883 4.640 -0.005 0.000 0.220 169 D C 1.651 177.985 176.300 0.057 0.000 1.039 169 D CA 0.533 54.558 54.000 0.041 0.000 0.866 169 D CB -0.602 40.221 40.800 0.038 0.000 0.913 169 D HN 0.589 nan 8.370 nan 0.000 0.523 170 G N -0.079 108.754 108.800 0.055 0.000 2.213 170 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.236 170 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.236 170 G C 0.012 174.944 174.900 0.053 0.000 0.991 170 G CA -0.062 45.058 45.100 0.033 0.000 0.629 170 G HN 0.396 nan 8.290 nan 0.000 0.517 171 F N 2.348 122.280 119.950 -0.030 0.000 2.518 171 F HA 0.593 5.117 4.527 -0.005 0.000 0.359 171 F C 0.600 176.387 175.800 -0.023 0.000 1.118 171 F CA -0.391 57.592 58.000 -0.027 0.000 1.287 171 F CB 0.358 39.344 39.000 -0.023 0.000 1.132 171 F HN 0.115 nan 8.300 nan 0.000 0.587 172 I N 5.459 125.411 120.570 -1.030 0.000 2.389 172 I HA 0.164 4.330 4.170 -0.005 0.000 0.288 172 I C -0.785 174.735 176.117 -0.996 0.000 0.999 172 I CA -0.956 59.916 61.300 -0.714 0.000 1.129 172 I CB 1.427 39.190 38.000 -0.395 0.000 1.288 172 I HN 0.430 nan 8.210 nan 0.000 0.444 173 D N 6.915 127.050 120.400 -0.441 0.000 2.338 173 D HA 0.159 4.796 4.640 -0.005 0.000 0.255 173 D C 0.911 177.154 176.300 -0.095 0.000 1.237 173 D CA 0.059 53.987 54.000 -0.121 0.000 0.883 173 D CB 1.217 42.093 40.800 0.126 0.000 1.087 173 D HN 0.498 nan 8.370 nan 0.000 0.485 174 L N 3.038 124.216 121.223 -0.075 0.000 2.201 174 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 174 L C 2.374 179.259 176.870 0.025 0.000 1.105 174 L CA 0.669 55.507 54.840 -0.003 0.000 0.775 174 L CB -0.219 41.853 42.059 0.022 0.000 0.913 174 L HN 0.533 nan 8.230 nan 0.000 0.440 175 Q N 0.494 120.311 119.800 0.027 0.000 2.119 175 Q HA -0.174 4.163 4.340 -0.005 0.000 0.201 175 Q C 2.284 178.301 176.000 0.030 0.000 0.972 175 Q CA 1.507 57.326 55.803 0.026 0.000 0.847 175 Q CB 0.016 28.770 28.738 0.026 0.000 0.903 175 Q HN 0.477 nan 8.270 nan 0.000 0.433 176 A N 1.351 124.189 122.820 0.030 0.000 1.969 176 A HA -0.102 4.214 4.320 -0.005 0.000 0.218 176 A C 1.835 179.432 177.584 0.021 0.000 1.169 176 A CA 1.272 53.325 52.037 0.026 0.000 0.635 176 A CB -0.647 18.369 19.000 0.026 0.000 0.810 176 A HN 0.639 nan 8.150 nan 0.000 0.445 177 I N -5.059 115.522 120.570 0.019 0.000 3.861 177 I HA 0.187 4.353 4.170 -0.005 0.000 0.329 177 I C -0.638 175.510 176.117 0.051 0.000 1.321 177 I CA 0.101 61.417 61.300 0.026 0.000 1.126 177 I CB -0.159 37.846 38.000 0.008 0.000 1.018 177 I HN 0.010 nan 8.210 nan 0.000 0.407 178 D N 1.265 121.695 120.400 0.050 0.000 2.837 178 D HA -0.153 4.484 4.640 -0.005 0.000 0.230 178 D C 0.214 176.563 176.300 0.081 0.000 1.152 178 D CA 1.147 55.182 54.000 0.059 0.000 0.736 178 D CB -1.741 39.095 40.800 0.060 0.000 1.084 178 D HN 0.445 nan 8.370 nan 0.000 0.429 179 T N -0.029 114.584 114.554 0.099 0.000 2.940 179 T HA 0.326 4.673 4.350 -0.005 0.000 0.309 179 T C 0.927 175.666 174.700 0.066 0.000 1.056 179 T CA -0.177 61.998 62.100 0.125 0.000 1.137 179 T CB 1.434 70.418 68.868 0.194 0.000 0.976 179 T HN 0.194 nan 8.240 nan 0.000 0.547 180 V N 0.245 120.202 119.914 0.072 0.000 2.732 180 V HA 0.962 5.079 4.120 -0.005 0.000 0.310 180 V C -0.043 176.090 176.094 0.065 0.000 1.053 180 V CA -1.264 61.079 62.300 0.072 0.000 0.957 180 V CB 1.275 33.163 31.823 0.108 0.000 1.018 180 V HN 1.032 nan 8.190 nan 0.000 0.452 181 A N 4.061 126.925 122.820 0.074 0.000 2.299 181 A HA 0.929 5.246 4.320 -0.005 0.000 0.332 181 A C -0.555 177.139 177.584 0.183 0.000 1.131 181 A CA -0.902 51.182 52.037 0.078 0.000 0.844 181 A CB 1.131 20.095 19.000 -0.061 0.000 1.251 181 A HN 0.918 nan 8.150 nan 0.000 0.486 182 I N 0.774 121.423 120.570 0.131 0.000 2.603 182 I HA 0.505 4.672 4.170 -0.005 0.000 0.300 182 I C 0.286 176.491 176.117 0.147 0.000 1.017 182 I CA -0.298 61.020 61.300 0.029 0.000 1.098 182 I CB 2.415 40.330 38.000 -0.141 0.000 1.279 182 I HN 0.780 nan 8.210 nan 0.000 0.437 183 S N 3.121 118.932 115.700 0.185 0.000 2.599 183 S HA 0.910 5.377 4.470 -0.005 0.000 0.287 183 S C 0.041 174.647 174.600 0.011 0.000 1.105 183 S CA -0.042 58.190 58.200 0.054 0.000 0.899 183 S CB 1.847 65.039 63.200 -0.014 0.000 1.100 183 S HN 1.294 nan 8.310 nan 0.000 0.482 184 G N 1.118 109.899 108.800 -0.031 0.000 2.566 184 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.280 184 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.280 184 G C 0.356 175.268 174.900 0.019 0.000 1.225 184 G CA 0.320 45.423 45.100 0.005 0.000 0.966 184 G HN 1.171 nan 8.290 nan 0.000 0.560 185 L N 1.204 122.483 121.223 0.093 0.000 2.513 185 L HA 0.293 4.630 4.340 -0.005 0.000 0.222 185 L C 1.480 178.410 176.870 0.099 0.000 1.096 185 L CA 1.363 56.250 54.840 0.078 0.000 0.857 185 L CB 0.028 42.133 42.059 0.076 0.000 1.026 185 L HN 0.746 nan 8.230 nan 0.000 0.469 186 D N -3.414 117.030 120.400 0.074 0.000 2.640 186 D HA 0.027 4.664 4.640 -0.005 0.000 0.282 186 D C -0.258 176.022 176.300 -0.033 0.000 1.558 186 D CA -0.312 53.750 54.000 0.103 0.000 0.820 186 D CB -0.771 40.152 40.800 0.206 0.000 1.243 186 D HN -0.095 nan 8.370 nan 0.000 0.456 187 C N 1.316 120.508 119.300 -0.179 0.000 2.329 187 C HA 0.713 5.170 4.460 -0.005 0.000 0.329 187 C C -1.154 173.609 174.990 -0.377 0.000 1.275 187 C CA -0.319 58.581 59.018 -0.197 0.000 1.726 187 C CB -0.734 26.917 27.740 -0.148 0.000 2.291 187 C HN 0.253 nan 8.230 nan 0.000 0.514 188 Y N 4.046 124.206 120.300 -0.232 0.000 2.409 188 Y HA 0.684 5.230 4.550 -0.006 0.000 0.339 188 Y C -0.304 175.374 175.900 -0.371 0.000 1.033 188 Y CA -0.281 57.695 58.100 -0.208 0.000 1.094 188 Y CB 1.087 39.325 38.460 -0.370 0.000 1.210 188 Y HN 0.637 nan 8.280 nan 0.000 0.456 189 Y N -0.757 119.530 120.300 -0.021 0.000 2.562 189 Y HA 0.519 5.065 4.550 -0.006 0.000 0.345 189 Y C 0.096 175.940 175.900 -0.094 0.000 1.045 189 Y CA -1.539 56.531 58.100 -0.050 0.000 1.028 189 Y CB 1.858 40.318 38.460 -0.001 0.000 1.297 189 Y HN 0.588 nan 8.280 nan 0.000 0.463 190 T N -1.377 113.223 114.554 0.077 0.000 2.912 190 T HA 0.782 5.128 4.350 -0.005 0.000 0.280 190 T C 0.243 174.921 174.700 -0.036 0.000 0.989 190 T CA -0.624 61.483 62.100 0.012 0.000 0.995 190 T CB 1.478 70.350 68.868 0.006 0.000 1.077 190 T HN 0.920 nan 8.240 nan 0.000 0.531 191 G N -0.136 108.623 108.800 -0.068 0.000 2.371 191 G HA2 0.502 4.459 3.960 -0.005 0.000 0.326 191 G HA3 0.502 4.459 3.960 -0.005 0.000 0.326 191 G C -1.383 173.481 174.900 -0.060 0.000 1.127 191 G CA -0.560 44.467 45.100 -0.122 0.000 0.885 191 G HN 0.780 nan 8.290 nan 0.000 0.477 192 D N 0.462 120.823 120.400 -0.065 0.000 2.462 192 D HA 0.215 4.851 4.640 -0.005 0.000 0.245 192 D C 0.080 176.365 176.300 -0.026 0.000 1.122 192 D CA -0.567 53.416 54.000 -0.027 0.000 0.864 192 D CB 1.048 41.840 40.800 -0.014 0.000 1.098 192 D HN 0.302 nan 8.370 nan 0.000 0.541 193 K N 3.772 124.168 120.400 -0.007 0.000 2.401 193 K HA 0.134 4.451 4.320 -0.005 0.000 0.278 193 K C 0.402 176.999 176.600 -0.006 0.000 1.018 193 K CA -0.146 56.142 56.287 0.001 0.000 0.981 193 K CB 0.743 33.259 32.500 0.028 0.000 0.933 193 K HN 0.510 nan 8.250 nan 0.000 0.477 194 L N 2.687 123.903 121.223 -0.012 0.000 2.276 194 L HA 0.330 4.667 4.340 -0.005 0.000 0.194 194 L C 0.364 177.222 176.870 -0.021 0.000 1.099 194 L CA 0.458 55.290 54.840 -0.014 0.000 0.800 194 L CB 0.183 42.233 42.059 -0.015 0.000 0.994 194 L HN 0.826 nan 8.230 nan 0.000 0.475 195 A N -0.754 122.047 122.820 -0.032 0.000 2.583 195 A HA 0.564 4.881 4.320 -0.005 0.000 0.292 195 A C -1.317 176.216 177.584 -0.084 0.000 1.045 195 A CA -0.686 51.319 52.037 -0.053 0.000 0.672 195 A CB 0.954 19.926 19.000 -0.046 0.000 1.283 195 A HN 0.065 nan 8.150 nan 0.000 0.419 196 R N 0.353 120.773 120.500 -0.134 0.000 2.312 196 R HA 0.662 4.998 4.340 -0.005 0.000 0.311 196 R C -1.009 175.215 176.300 -0.126 0.000 1.004 196 R CA -0.355 55.634 56.100 -0.186 0.000 0.902 196 R CB 1.047 31.149 30.300 -0.330 0.000 1.073 196 R HN 0.590 nan 8.270 nan 0.000 0.457 197 L N 4.108 125.270 121.223 -0.101 0.000 2.334 197 L HA 0.541 4.878 4.340 -0.005 0.000 0.276 197 L C -1.576 175.253 176.870 -0.069 0.000 1.014 197 L CA -2.117 52.681 54.840 -0.070 0.000 0.815 197 L CB 1.464 43.494 42.059 -0.049 0.000 1.268 197 L HN 0.474 nan 8.230 nan 0.000 0.428 198 P HA -0.021 nan 4.420 nan 0.000 0.274 198 P C -0.564 176.714 177.300 -0.036 0.000 1.256 198 P CA -0.286 62.786 63.100 -0.048 0.000 0.795 198 P CB 0.438 32.115 31.700 -0.039 0.000 1.038 199 Y N 0.268 120.550 120.300 -0.030 0.000 2.815 199 Y HA 0.239 4.786 4.550 -0.005 0.000 0.346 199 Y C 0.800 176.690 175.900 -0.017 0.000 1.267 199 Y CA -1.009 57.078 58.100 -0.021 0.000 1.604 199 Y CB -0.981 37.469 38.460 -0.016 0.000 1.218 199 Y HN 0.696 nan 8.280 nan 0.000 0.527 200 A N 0.000 122.811 122.820 -0.015 0.000 2.254 200 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 200 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 200 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486