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 1f30_1_A DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.707 174.700 0.012 0.000 1.109 12 T CA 0.000 62.107 62.100 0.012 0.000 1.349 12 T CB 0.000 68.876 68.868 0.014 0.000 0.612 13 N N -0.588 118.121 118.700 0.016 0.000 2.004 13 N HA 0.163 4.903 4.740 0.000 0.000 0.282 13 N C -0.475 175.047 175.510 0.020 0.000 1.294 13 N CA -0.307 52.752 53.050 0.016 0.000 0.738 13 N CB -0.502 37.992 38.487 0.011 0.000 1.528 13 N HN 0.651 nan 8.380 nan 0.000 0.642 14 L N 1.444 122.679 121.223 0.020 0.000 2.543 14 L HA 0.099 4.439 4.340 0.000 0.000 0.285 14 L C 0.106 176.998 176.870 0.037 0.000 1.236 14 L CA -0.227 54.625 54.840 0.020 0.000 0.871 14 L CB 0.078 42.147 42.059 0.016 0.000 1.121 14 L HN 0.080 nan 8.230 nan 0.000 0.501 15 L N 2.651 123.892 121.223 0.031 0.000 2.453 15 L HA 0.190 4.530 4.340 0.000 0.000 0.261 15 L C -0.114 176.801 176.870 0.075 0.000 1.179 15 L CA 0.273 55.145 54.840 0.054 0.000 0.813 15 L CB 0.001 42.080 42.059 0.034 0.000 1.110 15 L HN 0.283 nan 8.230 nan 0.000 0.466 16 Y N 0.660 120.958 120.300 -0.003 0.000 2.346 16 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 16 Y C 0.222 176.120 175.900 -0.004 0.000 1.178 16 Y CA 0.402 58.500 58.100 -0.004 0.000 1.331 16 Y CB 0.951 39.409 38.460 -0.003 0.000 1.253 16 Y HN 0.628 nan 8.280 nan 0.000 0.529 17 T N 5.801 119.752 114.554 -1.005 0.000 3.047 17 T HA 0.275 4.625 4.350 0.000 0.000 0.340 17 T C 0.077 174.284 174.700 -0.821 0.000 1.421 17 T CA -0.833 60.801 62.100 -0.776 0.000 1.090 17 T CB 1.062 69.740 68.868 -0.317 0.000 1.292 17 T HN 0.840 nan 8.240 nan 0.000 0.480 18 R N 1.990 122.160 120.500 -0.549 0.000 2.357 18 R HA 0.056 4.396 4.340 0.000 0.000 0.202 18 R C 0.859 177.057 176.300 -0.170 0.000 1.047 18 R CA -0.022 55.914 56.100 -0.273 0.000 1.034 18 R CB -0.129 30.101 30.300 -0.116 0.000 0.875 18 R HN 0.400 nan 8.270 nan 0.000 0.473 19 N N 2.027 120.614 118.700 -0.188 0.000 2.429 19 N HA -0.109 4.631 4.740 0.000 0.000 0.271 19 N C 0.378 175.837 175.510 -0.085 0.000 1.272 19 N CA 0.427 53.408 53.050 -0.114 0.000 0.921 19 N CB 0.751 39.173 38.487 -0.108 0.000 1.128 19 N HN 0.037 nan 8.380 nan 0.000 0.481 20 D N 2.942 123.309 120.400 -0.055 0.000 2.230 20 D HA -0.195 4.445 4.640 0.000 0.000 0.189 20 D C 0.218 176.501 176.300 -0.029 0.000 1.006 20 D CA 1.069 55.049 54.000 -0.033 0.000 0.853 20 D CB -0.140 40.646 40.800 -0.025 0.000 0.959 20 D HN 0.379 nan 8.370 nan 0.000 0.449 21 V N 1.138 121.034 119.914 -0.030 0.000 3.035 21 V HA -0.205 3.915 4.120 0.000 0.000 0.279 21 V C 0.850 176.933 176.094 -0.019 0.000 1.460 21 V CA 0.765 63.050 62.300 -0.025 0.000 1.463 21 V CB -0.643 31.163 31.823 -0.030 0.000 0.834 21 V HN 0.440 nan 8.190 nan 0.000 0.478 22 S N 2.607 118.299 115.700 -0.013 0.000 2.560 22 S HA 0.058 4.528 4.470 0.000 0.000 0.284 22 S C 0.656 175.252 174.600 -0.006 0.000 1.327 22 S CA -0.125 58.071 58.200 -0.006 0.000 1.055 22 S CB 0.715 63.912 63.200 -0.005 0.000 0.868 22 S HN 0.736 nan 8.310 nan 0.000 0.506 23 D N 1.801 122.201 120.400 -0.000 0.000 2.311 23 D HA -0.065 4.575 4.640 0.000 0.000 0.212 23 D C 1.898 178.197 176.300 -0.001 0.000 0.972 23 D CA 1.336 55.337 54.000 0.001 0.000 0.887 23 D CB -0.199 40.607 40.800 0.010 0.000 0.915 23 D HN 0.572 nan 8.370 nan 0.000 0.497 24 S N 0.287 115.986 115.700 -0.002 0.000 2.335 24 S HA -0.177 4.293 4.470 0.000 0.000 0.216 24 S C 1.738 176.335 174.600 -0.006 0.000 1.032 24 S CA 1.098 59.296 58.200 -0.003 0.000 1.000 24 S CB -0.091 63.107 63.200 -0.003 0.000 0.928 24 S HN 0.226 nan 8.310 nan 0.000 0.434 25 E N 0.663 120.857 120.200 -0.008 0.000 2.208 25 E HA -0.063 4.287 4.350 0.000 0.000 0.193 25 E C 2.257 178.849 176.600 -0.014 0.000 0.988 25 E CA 0.653 57.046 56.400 -0.011 0.000 0.828 25 E CB -0.035 29.657 29.700 -0.013 0.000 0.763 25 E HN 0.494 nan 8.360 nan 0.000 0.478 26 K N 1.381 121.772 120.400 -0.014 0.000 1.978 26 K HA -0.169 4.151 4.320 0.000 0.000 0.214 26 K C 2.099 178.691 176.600 -0.013 0.000 1.049 26 K CA 1.429 57.706 56.287 -0.016 0.000 0.939 26 K CB -0.110 32.380 32.500 -0.016 0.000 0.721 26 K HN -0.021 nan 8.250 nan 0.000 0.441 27 K N 0.428 120.823 120.400 -0.009 0.000 2.103 27 K HA -0.159 4.162 4.320 0.000 0.000 0.207 27 K C 2.234 178.829 176.600 -0.008 0.000 1.048 27 K CA 1.326 57.609 56.287 -0.006 0.000 0.930 27 K CB -0.197 32.301 32.500 -0.003 0.000 0.716 27 K HN 0.178 nan 8.250 nan 0.000 0.444 28 A N 1.123 123.938 122.820 -0.009 0.000 1.858 28 A HA -0.160 4.160 4.320 0.000 0.000 0.216 28 A C 2.304 179.881 177.584 -0.012 0.000 1.190 28 A CA 2.085 54.117 52.037 -0.009 0.000 0.617 28 A CB -1.026 17.969 19.000 -0.009 0.000 0.827 28 A HN 0.250 nan 8.150 nan 0.000 0.443 29 T N -0.130 114.415 114.554 -0.016 0.000 2.674 29 T HA -0.130 4.220 4.350 0.000 0.000 0.265 29 T C 1.879 176.566 174.700 -0.021 0.000 1.039 29 T CA 1.628 63.715 62.100 -0.020 0.000 1.150 29 T CB -0.609 68.245 68.868 -0.024 0.000 0.864 29 T HN 0.130 nan 8.240 nan 0.000 0.427 30 V N 1.713 121.615 119.914 -0.019 0.000 2.439 30 V HA -0.192 3.928 4.120 0.000 0.000 0.253 30 V C 2.698 178.783 176.094 -0.015 0.000 1.074 30 V CA 1.719 64.008 62.300 -0.019 0.000 1.076 30 V CB -0.535 31.279 31.823 -0.014 0.000 0.664 30 V HN 0.417 nan 8.190 nan 0.000 0.461 31 E N -0.301 119.892 120.200 -0.012 0.000 2.051 31 E HA -0.132 4.219 4.350 0.000 0.000 0.189 31 E C 2.090 178.685 176.600 -0.009 0.000 0.979 31 E CA 0.914 57.309 56.400 -0.008 0.000 0.803 31 E CB -0.271 29.426 29.700 -0.005 0.000 0.761 31 E HN 0.460 nan 8.360 nan 0.000 0.451 32 L N 1.089 122.305 121.223 -0.012 0.000 1.989 32 L HA -0.174 4.166 4.340 0.000 0.000 0.211 32 L C 2.359 179.218 176.870 -0.017 0.000 1.071 32 L CA 1.594 56.426 54.840 -0.013 0.000 0.749 32 L CB -0.824 41.225 42.059 -0.017 0.000 0.890 32 L HN 0.118 nan 8.230 nan 0.000 0.431 33 L N -0.547 120.659 121.223 -0.028 0.000 1.994 33 L HA -0.235 4.105 4.340 0.000 0.000 0.208 33 L C 2.402 179.252 176.870 -0.035 0.000 1.071 33 L CA 1.509 56.322 54.840 -0.045 0.000 0.745 33 L CB -0.891 41.136 42.059 -0.053 0.000 0.892 33 L HN 0.376 nan 8.230 nan 0.000 0.431 34 N N -0.037 118.650 118.700 -0.022 0.000 2.258 34 N HA -0.222 4.518 4.740 0.000 0.000 0.187 34 N C 1.919 177.431 175.510 0.004 0.000 1.012 34 N CA 1.086 54.129 53.050 -0.010 0.000 0.870 34 N CB -0.167 38.316 38.487 -0.006 0.000 0.977 34 N HN 0.303 nan 8.380 nan 0.000 0.434 35 R N 0.648 121.152 120.500 0.008 0.000 2.073 35 R HA -0.045 4.295 4.340 0.000 0.000 0.229 35 R C 1.766 178.096 176.300 0.050 0.000 1.120 35 R CA 0.962 57.075 56.100 0.022 0.000 0.967 35 R CB 0.154 30.464 30.300 0.017 0.000 0.862 35 R HN 0.219 nan 8.270 nan 0.000 0.436 36 Q N 0.114 119.943 119.800 0.049 0.000 2.046 36 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 36 Q C 2.285 178.367 176.000 0.137 0.000 0.975 36 Q CA 1.295 57.170 55.803 0.120 0.000 0.836 36 Q CB -0.432 28.307 28.738 0.002 0.000 0.896 36 Q HN 0.204 nan 8.270 nan 0.000 0.428 37 V N 1.732 121.651 119.914 0.008 0.000 2.282 37 V HA -0.294 3.827 4.120 0.000 0.000 0.249 37 V C 2.414 178.558 176.094 0.083 0.000 1.057 37 V CA 1.779 64.085 62.300 0.009 0.000 1.032 37 V CB -0.677 31.135 31.823 -0.018 0.000 0.645 37 V HN 0.278 nan 8.190 nan 0.000 0.447 38 I N -0.544 120.065 120.570 0.066 0.000 2.127 38 I HA -0.357 3.813 4.170 0.000 0.000 0.241 38 I C 2.683 178.846 176.117 0.076 0.000 1.075 38 I CA 2.224 63.559 61.300 0.060 0.000 1.334 38 I CB -0.501 37.523 38.000 0.040 0.000 1.040 38 I HN 0.400 nan 8.210 nan 0.000 0.405 39 Q N 0.664 120.521 119.800 0.095 0.000 2.030 39 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 39 Q C 2.287 178.310 176.000 0.039 0.000 0.986 39 Q CA 2.126 57.963 55.803 0.057 0.000 0.843 39 Q CB -0.136 28.641 28.738 0.064 0.000 0.904 39 Q HN 0.333 nan 8.270 nan 0.000 0.420 40 F N 0.511 120.424 119.950 -0.062 0.000 2.102 40 F HA -0.186 4.341 4.527 0.000 0.000 0.298 40 F C 2.158 177.928 175.800 -0.051 0.000 1.105 40 F CA 1.168 59.127 58.000 -0.069 0.000 1.239 40 F CB -0.331 38.645 39.000 -0.039 0.000 0.991 40 F HN 0.111 nan 8.300 nan 0.000 0.474 41 I N -0.131 120.541 120.570 0.170 0.000 2.194 41 I HA -0.346 3.824 4.170 0.000 0.000 0.246 41 I C 2.122 178.260 176.117 0.037 0.000 1.093 41 I CA 1.921 63.273 61.300 0.087 0.000 1.355 41 I CB -0.470 37.570 38.000 0.067 0.000 1.046 41 I HN 0.119 nan 8.210 nan 0.000 0.413 42 D N 0.622 121.034 120.400 0.019 0.000 2.144 42 D HA -0.169 4.472 4.640 0.000 0.000 0.200 42 D C 1.957 178.229 176.300 -0.047 0.000 0.978 42 D CA 0.756 54.754 54.000 -0.004 0.000 0.833 42 D CB 0.054 40.855 40.800 0.001 0.000 0.961 42 D HN 0.110 nan 8.370 nan 0.000 0.470 43 L N 0.249 121.409 121.223 -0.106 0.000 2.141 43 L HA -0.076 4.265 4.340 0.000 0.000 0.209 43 L C 2.212 179.004 176.870 -0.131 0.000 1.094 43 L CA 1.806 56.525 54.840 -0.202 0.000 0.763 43 L CB -0.802 40.991 42.059 -0.444 0.000 0.908 43 L HN 0.133 nan 8.230 nan 0.000 0.437 44 S N -1.311 114.350 115.700 -0.065 0.000 2.371 44 S HA -0.151 4.319 4.470 0.000 0.000 0.224 44 S C 2.028 176.583 174.600 -0.075 0.000 1.029 44 S CA 1.231 59.413 58.200 -0.030 0.000 0.978 44 S CB -0.866 62.345 63.200 0.019 0.000 0.833 44 S HN 0.465 nan 8.310 nan 0.000 0.466 45 L N 0.793 121.980 121.223 -0.059 0.000 2.056 45 L HA 0.032 4.372 4.340 0.000 0.000 0.207 45 L C 2.650 179.429 176.870 -0.151 0.000 1.078 45 L CA 1.225 56.023 54.840 -0.071 0.000 0.749 45 L CB -0.589 41.468 42.059 -0.003 0.000 0.901 45 L HN 0.297 nan 8.230 nan 0.000 0.433 46 I N -0.468 120.016 120.570 -0.144 0.000 2.264 46 I HA -0.296 3.874 4.170 0.000 0.000 0.248 46 I C 2.469 178.375 176.117 -0.352 0.000 1.111 46 I CA 1.520 62.660 61.300 -0.266 0.000 1.382 46 I CB -0.498 37.409 38.000 -0.155 0.000 1.060 46 I HN 0.299 nan 8.210 nan 0.000 0.418 47 T N 0.434 114.876 114.554 -0.186 0.000 2.708 47 T HA -0.153 4.198 4.350 0.000 0.000 0.266 47 T C 1.952 176.449 174.700 -0.339 0.000 1.037 47 T CA 1.041 63.056 62.100 -0.141 0.000 1.146 47 T CB -0.099 68.780 68.868 0.018 0.000 0.865 47 T HN 0.149 nan 8.240 nan 0.000 0.435 48 K N 1.004 121.112 120.400 -0.486 0.000 2.211 48 K HA 0.052 4.372 4.320 0.000 0.000 0.203 48 K C 2.468 178.371 176.600 -1.162 0.000 1.050 48 K CA 0.669 56.397 56.287 -0.931 0.000 0.945 48 K CB -0.244 31.621 32.500 -1.059 0.000 0.732 48 K HN 0.317 nan 8.250 nan 0.000 0.451 49 Q N 0.222 119.634 119.800 -0.646 0.000 2.050 49 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 49 Q C 2.028 177.892 176.000 -0.226 0.000 0.980 49 Q CA 1.619 57.256 55.803 -0.277 0.000 0.840 49 Q CB -0.159 28.430 28.738 -0.248 0.000 0.898 49 Q HN 0.268 nan 8.270 nan 0.000 0.424 50 A N -0.190 122.393 122.820 -0.396 0.000 1.898 50 A HA -0.230 4.090 4.320 0.000 0.000 0.216 50 A C 1.899 179.290 177.584 -0.322 0.000 1.181 50 A CA 1.895 53.667 52.037 -0.441 0.000 0.620 50 A CB -0.936 17.918 19.000 -0.244 0.000 0.819 50 A HN 0.533 nan 8.150 nan 0.000 0.442 51 H N -1.191 117.651 119.070 -0.380 0.000 2.265 51 H HA -0.242 4.314 4.556 0.000 0.000 0.293 51 H C 1.862 177.222 175.328 0.054 0.000 1.089 51 H CA 2.810 58.678 56.048 -0.301 0.000 1.244 51 H CB -0.268 29.137 29.762 -0.594 0.000 1.355 51 H HN 0.641 nan 8.280 nan 0.000 0.485 52 W N 0.348 121.688 121.300 0.066 0.000 2.418 52 W HA 0.003 4.663 4.660 0.000 0.000 0.292 52 W C 1.370 177.932 176.519 0.071 0.000 1.213 52 W CA 0.661 58.042 57.345 0.060 0.000 1.283 52 W CB -0.635 28.886 29.460 0.102 0.000 1.119 52 W HN 0.359 nan 8.180 nan 0.000 0.542 53 N N 0.330 119.202 118.700 0.287 0.000 2.270 53 N HA 0.050 4.790 4.740 0.000 0.000 0.198 53 N C 0.654 176.346 175.510 0.303 0.000 1.117 53 N CA 0.221 53.447 53.050 0.294 0.000 0.845 53 N CB 0.070 38.770 38.487 0.356 0.000 0.980 53 N HN 0.222 nan 8.380 nan 0.000 0.486 54 M N -0.098 119.591 119.600 0.150 0.000 2.291 54 M HA 0.469 4.950 4.480 0.000 0.000 0.324 54 M C -0.337 176.117 176.300 0.255 0.000 1.148 54 M CA -0.130 55.334 55.300 0.273 0.000 1.104 54 M CB 1.286 34.004 32.600 0.196 0.000 1.483 54 M HN -0.228 nan 8.290 nan 0.000 0.467 55 R N 0.271 120.903 120.500 0.220 0.000 2.692 55 R HA 0.819 5.159 4.340 0.000 0.000 0.269 55 R C -0.633 175.721 176.300 0.089 0.000 1.030 55 R CA -0.393 55.706 56.100 -0.002 0.000 0.882 55 R CB 2.090 32.346 30.300 -0.074 0.000 1.250 55 R HN 1.172 nan 8.270 nan 0.000 0.465 56 G N 0.327 109.145 108.800 0.030 0.000 2.352 56 G HA2 0.204 4.164 3.960 0.000 0.000 0.324 56 G HA3 0.204 4.164 3.960 0.000 0.000 0.324 56 G C -1.144 173.815 174.900 0.099 0.000 1.249 56 G CA -0.549 44.589 45.100 0.063 0.000 1.053 56 G HN 0.780 nan 8.290 nan 0.000 0.492 57 A N -0.271 122.594 122.820 0.075 0.000 2.540 57 A HA 0.533 4.853 4.320 0.000 0.000 0.239 57 A C 1.313 178.945 177.584 0.081 0.000 1.061 57 A CA 1.606 53.682 52.037 0.065 0.000 0.758 57 A CB -0.489 18.536 19.000 0.042 0.000 0.991 57 A HN 2.285 nan 8.150 nan 0.000 0.502 58 N N 0.590 119.330 118.700 0.066 0.000 2.747 58 N HA -0.231 4.509 4.740 0.000 0.000 0.249 58 N C 0.431 175.970 175.510 0.049 0.000 1.107 58 N CA 0.782 53.852 53.050 0.033 0.000 0.707 58 N CB -1.095 37.391 38.487 -0.002 0.000 1.054 58 N HN 0.789 nan 8.380 nan 0.000 0.555 59 F N 0.942 120.880 119.950 -0.020 0.000 2.010 59 F HA -0.193 4.335 4.527 0.000 0.000 0.296 59 F C 2.224 178.016 175.800 -0.014 0.000 1.146 59 F CA 1.917 59.906 58.000 -0.019 0.000 1.181 59 F CB -0.497 38.480 39.000 -0.040 0.000 0.965 59 F HN 0.189 nan 8.300 nan 0.000 0.480 60 I N 1.369 121.685 120.570 -0.423 0.000 2.113 60 I HA -0.347 3.823 4.170 0.000 0.000 0.242 60 I C 2.446 178.363 176.117 -0.334 0.000 1.057 60 I CA 1.867 62.875 61.300 -0.487 0.000 1.314 60 I CB -1.273 36.664 38.000 -0.105 0.000 1.022 60 I HN 0.349 nan 8.210 nan 0.000 0.408 61 A N -0.778 121.910 122.820 -0.219 0.000 1.902 61 A HA -0.158 4.162 4.320 0.000 0.000 0.217 61 A C 2.376 179.806 177.584 -0.257 0.000 1.181 61 A CA 2.247 54.159 52.037 -0.207 0.000 0.623 61 A CB -1.191 17.709 19.000 -0.167 0.000 0.818 61 A HN 0.344 nan 8.150 nan 0.000 0.443 62 V N -0.613 119.153 119.914 -0.247 0.000 2.453 62 V HA -0.217 3.903 4.120 0.000 0.000 0.247 62 V C 2.423 178.352 176.094 -0.275 0.000 1.048 62 V CA 2.287 64.444 62.300 -0.239 0.000 1.049 62 V CB -1.024 30.717 31.823 -0.137 0.000 0.672 62 V HN 0.865 nan 8.190 nan 0.000 0.457 63 H N 1.136 119.917 119.070 -0.481 0.000 2.319 63 H HA -0.204 4.352 4.556 0.000 0.000 0.297 63 H C 2.224 177.412 175.328 -0.234 0.000 1.097 63 H CA 2.485 58.239 56.048 -0.491 0.000 1.285 63 H CB -0.005 29.131 29.762 -1.044 0.000 1.368 63 H HN 0.538 nan 8.280 nan 0.000 0.495 64 E N -0.191 119.819 120.200 -0.316 0.000 2.107 64 E HA -0.148 4.202 4.350 0.000 0.000 0.191 64 E C 2.380 178.750 176.600 -0.383 0.000 0.982 64 E CA 0.875 57.097 56.400 -0.298 0.000 0.809 64 E CB -0.133 29.456 29.700 -0.186 0.000 0.756 64 E HN 0.551 nan 8.360 nan 0.000 0.459 65 M N 1.009 120.347 119.600 -0.438 0.000 2.149 65 M HA -0.199 4.281 4.480 0.000 0.000 0.261 65 M C 1.940 177.664 176.300 -0.960 0.000 1.064 65 M CA 1.462 56.372 55.300 -0.650 0.000 1.102 65 M CB -0.001 32.221 32.600 -0.630 0.000 1.369 65 M HN 0.118 nan 8.290 nan 0.000 0.408 66 L N -0.266 120.537 121.223 -0.700 0.000 2.083 66 L HA -0.227 4.113 4.340 0.000 0.000 0.209 66 L C 1.890 178.458 176.870 -0.504 0.000 1.083 66 L CA 1.007 55.493 54.840 -0.591 0.000 0.752 66 L CB -1.000 40.879 42.059 -0.300 0.000 0.899 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 D N 0.235 120.326 120.400 -0.514 0.000 2.218 67 D HA -0.122 4.518 4.640 0.000 0.000 0.204 67 D C 2.099 178.213 176.300 -0.311 0.000 0.976 67 D CA 1.338 55.071 54.000 -0.446 0.000 0.853 67 D CB -0.133 40.416 40.800 -0.418 0.000 0.939 67 D HN 0.342 nan 8.370 nan 0.000 0.481 68 G N 0.080 108.646 108.800 -0.389 0.000 2.404 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 68 G C 1.332 176.131 174.900 -0.169 0.000 1.174 68 G CA 0.215 45.143 45.100 -0.288 0.000 0.780 68 G HN 0.143 nan 8.290 nan 0.000 0.537 69 F N 0.966 120.699 119.950 -0.361 0.000 2.102 69 F HA 0.049 4.576 4.527 0.000 0.000 0.298 69 F C 2.628 178.434 175.800 0.011 0.000 1.105 69 F CA 0.926 58.702 58.000 -0.374 0.000 1.239 69 F CB -1.002 37.810 39.000 -0.313 0.000 0.991 69 F HN 0.076 nan 8.300 nan 0.000 0.474 70 R N 0.150 120.726 120.500 0.126 0.000 2.103 70 R HA -0.177 4.164 4.340 0.000 0.000 0.242 70 R C 2.061 178.414 176.300 0.088 0.000 1.142 70 R CA 2.193 58.338 56.100 0.073 0.000 0.960 70 R CB -0.599 29.653 30.300 -0.080 0.000 0.858 70 R HN 0.242 nan 8.270 nan 0.000 0.439 71 T N 0.656 115.238 114.554 0.047 0.000 2.652 71 T HA -0.152 4.198 4.350 0.000 0.000 0.267 71 T C 1.836 176.602 174.700 0.109 0.000 1.039 71 T CA 1.614 63.743 62.100 0.048 0.000 1.153 71 T CB -0.380 68.495 68.868 0.011 0.000 0.863 71 T HN 0.495 nan 8.240 nan 0.000 0.428 72 A N 1.066 124.014 122.820 0.213 0.000 1.902 72 A HA -0.026 4.294 4.320 0.000 0.000 0.217 72 A C 2.230 180.006 177.584 0.320 0.000 1.181 72 A CA 1.173 53.374 52.037 0.272 0.000 0.623 72 A CB -0.862 18.495 19.000 0.594 0.000 0.818 72 A HN 0.337 nan 8.150 nan 0.000 0.443 73 L N 0.000 121.470 121.223 0.411 0.000 1.990 73 L HA -0.182 4.158 4.340 0.000 0.000 0.213 73 L C 2.387 179.434 176.870 0.295 0.000 1.072 73 L CA 1.817 56.908 54.840 0.419 0.000 0.755 73 L CB -0.581 41.662 42.059 0.306 0.000 0.889 73 L HN 0.449 nan 8.230 nan 0.000 0.432 74 I N -0.942 119.727 120.570 0.166 0.000 2.493 74 I HA -0.250 3.921 4.170 0.000 0.000 0.254 74 I C 1.869 178.007 176.117 0.034 0.000 1.160 74 I CA 0.827 62.181 61.300 0.089 0.000 1.445 74 I CB -0.433 37.599 38.000 0.052 0.000 1.086 74 I HN 0.301 nan 8.210 nan 0.000 0.433 75 D N -0.012 120.385 120.400 -0.004 0.000 2.103 75 D HA -0.157 4.483 4.640 0.000 0.000 0.199 75 D C 2.122 178.348 176.300 -0.124 0.000 0.978 75 D CA 1.261 55.203 54.000 -0.098 0.000 0.829 75 D CB -0.357 40.333 40.800 -0.183 0.000 0.981 75 D HN 0.374 nan 8.370 nan 0.000 0.464 76 H N 0.863 119.922 119.070 -0.018 0.000 2.353 76 H HA -0.047 4.509 4.556 0.000 0.000 0.300 76 H C 2.387 177.566 175.328 -0.249 0.000 1.090 76 H CA 0.458 56.428 56.048 -0.130 0.000 1.327 76 H CB -0.524 29.164 29.762 -0.124 0.000 1.383 76 H HN 0.146 nan 8.280 nan 0.000 0.508 77 L N 0.626 121.797 121.223 -0.086 0.000 2.013 77 L HA -0.200 4.140 4.340 0.000 0.000 0.212 77 L C 2.341 179.157 176.870 -0.090 0.000 1.073 77 L CA 1.956 56.713 54.840 -0.139 0.000 0.753 77 L CB -0.312 41.755 42.059 0.013 0.000 0.890 77 L HN 0.221 nan 8.230 nan 0.000 0.432 78 D N -1.196 119.174 120.400 -0.050 0.000 2.144 78 D HA -0.186 4.454 4.640 0.000 0.000 0.199 78 D C 1.784 178.053 176.300 -0.053 0.000 0.984 78 D CA 1.836 55.811 54.000 -0.042 0.000 0.834 78 D CB 0.265 41.046 40.800 -0.030 0.000 0.955 78 D HN 0.421 nan 8.370 nan 0.000 0.465 79 T N 0.481 114.999 114.554 -0.061 0.000 2.821 79 T HA -0.091 4.259 4.350 0.000 0.000 0.267 79 T C 2.120 176.780 174.700 -0.068 0.000 1.046 79 T CA 0.944 63.011 62.100 -0.055 0.000 1.139 79 T CB -0.023 68.822 68.868 -0.039 0.000 0.871 79 T HN 0.212 nan 8.240 nan 0.000 0.454 80 M N 0.803 120.341 119.600 -0.104 0.000 2.123 80 M HA 0.062 4.543 4.480 0.000 0.000 0.263 80 M C 2.912 179.161 176.300 -0.085 0.000 1.069 80 M CA 1.322 56.551 55.300 -0.118 0.000 1.133 80 M CB -0.484 31.994 32.600 -0.203 0.000 1.356 80 M HN 0.290 nan 8.290 nan 0.000 0.415 81 A N 0.788 123.561 122.820 -0.077 0.000 1.865 81 A HA -0.212 4.109 4.320 0.000 0.000 0.217 81 A C 1.905 179.464 177.584 -0.041 0.000 1.191 81 A CA 2.005 54.012 52.037 -0.050 0.000 0.623 81 A CB -0.859 18.119 19.000 -0.038 0.000 0.826 81 A HN 0.555 nan 8.150 nan 0.000 0.444 82 E N -1.253 118.923 120.200 -0.040 0.000 2.268 82 E HA -0.181 4.169 4.350 0.000 0.000 0.195 82 E C 2.177 178.755 176.600 -0.036 0.000 0.995 82 E CA 0.907 57.286 56.400 -0.034 0.000 0.836 82 E CB -0.075 29.606 29.700 -0.031 0.000 0.763 82 E HN 0.447 nan 8.360 nan 0.000 0.491 83 R N 1.353 121.827 120.500 -0.043 0.000 2.092 83 R HA -0.033 4.308 4.340 0.000 0.000 0.231 83 R C 1.902 178.178 176.300 -0.039 0.000 1.119 83 R CA 1.542 57.617 56.100 -0.042 0.000 0.970 83 R CB -0.647 29.624 30.300 -0.048 0.000 0.864 83 R HN 0.130 nan 8.270 nan 0.000 0.440 84 A N -0.117 122.679 122.820 -0.039 0.000 1.858 84 A HA -0.086 4.234 4.320 0.000 0.000 0.216 84 A C 2.298 179.865 177.584 -0.029 0.000 1.190 84 A CA 1.798 53.815 52.037 -0.033 0.000 0.617 84 A CB -0.889 18.093 19.000 -0.030 0.000 0.827 84 A HN 0.150 nan 8.150 nan 0.000 0.443 85 V N 0.056 119.953 119.914 -0.027 0.000 2.380 85 V HA -0.365 3.755 4.120 0.000 0.000 0.251 85 V C 2.623 178.698 176.094 -0.032 0.000 1.063 85 V CA 2.371 64.656 62.300 -0.025 0.000 1.055 85 V CB -1.056 30.754 31.823 -0.021 0.000 0.657 85 V HN 0.642 nan 8.190 nan 0.000 0.455 86 Q N -0.506 119.273 119.800 -0.036 0.000 2.124 86 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 86 Q C 1.954 177.923 176.000 -0.052 0.000 0.977 86 Q CA 1.323 57.100 55.803 -0.043 0.000 0.850 86 Q CB -0.154 28.560 28.738 -0.041 0.000 0.901 86 Q HN 0.555 nan 8.270 nan 0.000 0.429 87 L N -0.986 120.211 121.223 -0.044 0.000 2.612 87 L HA 0.148 4.488 4.340 0.000 0.000 0.230 87 L C 1.044 177.890 176.870 -0.041 0.000 1.140 87 L CA 0.435 55.248 54.840 -0.045 0.000 0.896 87 L CB -0.020 42.018 42.059 -0.036 0.000 1.065 87 L HN 0.474 nan 8.230 nan 0.000 0.447 88 G N -0.634 108.142 108.800 -0.039 0.000 2.194 88 G HA2 -0.227 3.734 3.960 0.000 0.000 0.236 88 G HA3 -0.227 3.734 3.960 0.000 0.000 0.236 88 G C 0.641 175.534 174.900 -0.013 0.000 0.987 88 G CA -0.184 44.900 45.100 -0.027 0.000 0.635 88 G HN 0.497 nan 8.290 nan 0.000 0.520 89 G N -1.011 107.780 108.800 -0.015 0.000 2.516 89 G HA2 0.565 4.525 3.960 0.000 0.000 0.276 89 G HA3 0.565 4.525 3.960 0.000 0.000 0.276 89 G C -0.370 174.525 174.900 -0.008 0.000 1.390 89 G CA 0.323 45.417 45.100 -0.010 0.000 1.050 89 G HN 1.078 nan 8.290 nan 0.000 0.519 90 V N 0.306 120.216 119.914 -0.006 0.000 2.482 90 V HA 0.570 4.690 4.120 0.000 0.000 0.295 90 V C 0.457 176.548 176.094 -0.005 0.000 1.026 90 V CA -0.758 61.540 62.300 -0.004 0.000 0.856 90 V CB 1.072 32.896 31.823 0.001 0.000 1.001 90 V HN 1.076 nan 8.190 nan 0.000 0.424 91 A N 6.495 129.310 122.820 -0.008 0.000 2.488 91 A HA 0.622 4.942 4.320 0.000 0.000 0.249 91 A C -0.359 177.224 177.584 -0.002 0.000 1.083 91 A CA 0.146 52.178 52.037 -0.009 0.000 0.768 91 A CB -0.035 18.958 19.000 -0.013 0.000 1.017 91 A HN 0.810 nan 8.150 nan 0.000 0.496 92 L N 3.151 124.374 121.223 -0.000 0.000 2.294 92 L HA 0.591 4.931 4.340 0.000 0.000 0.283 92 L C 0.965 177.841 176.870 0.010 0.000 1.015 92 L CA -0.075 54.769 54.840 0.006 0.000 0.831 92 L CB 1.760 43.823 42.059 0.007 0.000 1.217 92 L HN 0.879 nan 8.230 nan 0.000 0.420 93 G N 0.629 109.436 108.800 0.013 0.000 4.530 93 G HA2 0.078 4.038 3.960 0.000 0.000 0.284 93 G HA3 0.078 4.038 3.960 0.000 0.000 0.284 93 G C 0.308 175.221 174.900 0.022 0.000 1.008 93 G CA -0.018 45.093 45.100 0.019 0.000 0.770 93 G HN 0.509 nan 8.290 nan 0.000 0.424 94 T N -2.924 111.642 114.554 0.020 0.000 2.868 94 T HA 0.291 4.641 4.350 0.000 0.000 0.292 94 T C 1.515 176.231 174.700 0.026 0.000 1.028 94 T CA 0.668 62.781 62.100 0.022 0.000 1.059 94 T CB 1.785 70.664 68.868 0.019 0.000 0.991 94 T HN -0.066 nan 8.240 nan 0.000 0.531 95 T N 0.786 115.357 114.554 0.028 0.000 2.803 95 T HA -0.162 4.188 4.350 0.000 0.000 0.269 95 T C 1.900 176.617 174.700 0.029 0.000 1.052 95 T CA 1.637 63.757 62.100 0.032 0.000 1.136 95 T CB -0.448 68.441 68.868 0.035 0.000 0.864 95 T HN 0.655 nan 8.240 nan 0.000 0.467 96 Q N 0.692 120.507 119.800 0.025 0.000 1.967 96 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 96 Q C 2.549 178.562 176.000 0.022 0.000 0.985 96 Q CA 1.301 57.118 55.803 0.023 0.000 0.839 96 Q CB -1.351 27.398 28.738 0.019 0.000 0.906 96 Q HN 0.481 nan 8.270 nan 0.000 0.423 97 V N 1.950 121.876 119.914 0.020 0.000 2.380 97 V HA -0.246 3.874 4.120 0.000 0.000 0.251 97 V C 2.457 178.564 176.094 0.022 0.000 1.063 97 V CA 1.392 63.703 62.300 0.019 0.000 1.055 97 V CB -0.618 31.215 31.823 0.018 0.000 0.657 97 V HN 0.245 nan 8.190 nan 0.000 0.455 98 I N 0.630 121.216 120.570 0.026 0.000 2.133 98 I HA -0.206 3.964 4.170 0.000 0.000 0.238 98 I C 2.465 178.598 176.117 0.028 0.000 1.074 98 I CA 1.807 63.124 61.300 0.028 0.000 1.342 98 I CB -1.669 36.350 38.000 0.032 0.000 1.053 98 I HN 0.467 nan 8.210 nan 0.000 0.404 99 N N 0.754 119.472 118.700 0.030 0.000 2.272 99 N HA -0.202 4.538 4.740 0.000 0.000 0.185 99 N C 1.960 177.486 175.510 0.026 0.000 1.014 99 N CA 1.739 54.807 53.050 0.031 0.000 0.870 99 N CB 0.163 38.670 38.487 0.032 0.000 0.975 99 N HN 0.288 nan 8.380 nan 0.000 0.433 100 S N -0.046 115.668 115.700 0.023 0.000 2.395 100 S HA 0.052 4.522 4.470 0.000 0.000 0.225 100 S C 1.307 175.918 174.600 0.018 0.000 1.027 100 S CA 0.701 58.912 58.200 0.019 0.000 0.965 100 S CB 0.095 63.306 63.200 0.018 0.000 0.812 100 S HN 0.347 nan 8.310 nan 0.000 0.482 101 K N 1.076 121.487 120.400 0.019 0.000 2.447 101 K HA 0.141 4.461 4.320 0.000 0.000 0.205 101 K C 0.225 176.835 176.600 0.018 0.000 1.059 101 K CA -0.034 56.263 56.287 0.017 0.000 1.065 101 K CB 0.766 33.276 32.500 0.016 0.000 0.885 101 K HN 0.312 nan 8.250 nan 0.000 0.545 102 T N 3.093 117.659 114.554 0.020 0.000 2.916 102 T HA 0.118 4.468 4.350 0.000 0.000 0.303 102 T C -1.667 173.042 174.700 0.014 0.000 1.025 102 T CA -1.095 61.016 62.100 0.017 0.000 1.142 102 T CB 0.796 69.676 68.868 0.020 0.000 0.947 102 T HN 0.010 nan 8.240 nan 0.000 0.544 103 P HA 0.251 nan 4.420 nan 0.000 0.257 103 P C -0.301 177.001 177.300 0.004 0.000 1.325 103 P CA -0.012 63.091 63.100 0.004 0.000 0.850 103 P CB 0.123 31.822 31.700 -0.002 0.000 1.324 104 L N 0.623 121.851 121.223 0.008 0.000 2.272 104 L HA 0.340 4.680 4.340 0.000 0.000 0.289 104 L C 0.639 177.531 176.870 0.038 0.000 1.032 104 L CA -0.905 53.947 54.840 0.019 0.000 0.810 104 L CB 1.476 43.543 42.059 0.013 0.000 1.205 104 L HN -0.236 nan 8.230 nan 0.000 0.422 105 K N 2.232 122.655 120.400 0.039 0.000 2.436 105 K HA 0.036 4.356 4.320 0.000 0.000 0.282 105 K C 0.485 177.123 176.600 0.063 0.000 1.044 105 K CA -0.032 56.278 56.287 0.038 0.000 1.028 105 K CB 0.658 33.171 32.500 0.022 0.000 0.919 105 K HN 0.554 nan 8.250 nan 0.000 0.474 106 S N 3.240 118.978 115.700 0.063 0.000 2.711 106 S HA -0.206 4.264 4.470 0.000 0.000 0.320 106 S C -0.460 174.212 174.600 0.119 0.000 1.240 106 S CA -0.040 58.216 58.200 0.093 0.000 1.034 106 S CB 0.031 63.272 63.200 0.068 0.000 0.741 106 S HN 0.380 nan 8.310 nan 0.000 0.496 107 Y N 7.003 127.328 120.300 0.043 0.000 2.335 107 Y HA 0.350 4.900 4.550 0.000 0.000 0.331 107 Y C -1.627 174.300 175.900 0.045 0.000 1.094 107 Y CA -1.988 56.144 58.100 0.053 0.000 1.253 107 Y CB 0.662 39.169 38.460 0.078 0.000 1.203 107 Y HN 0.537 nan 8.280 nan 0.000 0.508 108 P HA -0.051 nan 4.420 nan 0.000 0.262 108 P C -0.159 177.148 177.300 0.011 0.000 1.199 108 P CA 0.569 63.577 63.100 -0.152 0.000 0.763 108 P CB 0.631 32.152 31.700 -0.299 0.000 0.790 109 L N 2.374 123.635 121.223 0.063 0.000 2.645 109 L HA 0.078 4.418 4.340 0.000 0.000 0.234 109 L C 1.202 178.089 176.870 0.028 0.000 1.165 109 L CA 0.356 55.263 54.840 0.111 0.000 0.944 109 L CB -0.606 41.521 42.059 0.113 0.000 1.149 109 L HN 0.415 nan 8.230 nan 0.000 0.446 110 D N 0.160 120.520 120.400 -0.067 0.000 2.486 110 D HA 0.053 4.694 4.640 0.000 0.000 0.243 110 D C 0.774 176.876 176.300 -0.329 0.000 1.146 110 D CA -0.214 53.707 54.000 -0.133 0.000 0.821 110 D CB 0.165 40.939 40.800 -0.043 0.000 1.201 110 D HN 0.353 nan 8.370 nan 0.000 0.525 111 I N -1.223 119.132 120.570 -0.358 0.000 2.882 111 I HA 0.229 4.399 4.170 0.000 0.000 0.286 111 I C 0.613 176.380 176.117 -0.583 0.000 1.139 111 I CA -0.122 60.922 61.300 -0.428 0.000 1.379 111 I CB 0.745 38.436 38.000 -0.516 0.000 1.410 111 I HN -0.181 nan 8.210 nan 0.000 0.594 112 H N 1.788 120.836 119.070 -0.037 0.000 2.627 112 H HA 0.153 4.709 4.556 0.000 0.000 0.211 112 H C 0.180 175.618 175.328 0.184 0.000 0.873 112 H CA -0.188 55.946 56.048 0.143 0.000 0.969 112 H CB -0.063 29.754 29.762 0.091 0.000 1.328 112 H HN 0.708 nan 8.280 nan 0.000 0.423 113 N N 1.407 120.223 118.700 0.193 0.000 2.395 113 N HA -0.065 4.675 4.740 0.000 0.000 0.246 113 N C 1.434 177.079 175.510 0.225 0.000 1.246 113 N CA 0.290 53.437 53.050 0.163 0.000 0.879 113 N CB 1.118 39.656 38.487 0.085 0.000 1.098 113 N HN -0.170 nan 8.380 nan 0.000 0.444 114 V N 2.014 122.056 119.914 0.213 0.000 2.261 114 V HA -0.256 3.864 4.120 0.000 0.000 0.246 114 V C 2.204 178.401 176.094 0.173 0.000 1.047 114 V CA 1.617 64.050 62.300 0.223 0.000 1.015 114 V CB -0.703 31.220 31.823 0.166 0.000 0.642 114 V HN 0.716 nan 8.190 nan 0.000 0.446 115 Q N -0.309 119.557 119.800 0.110 0.000 2.181 115 Q HA -0.232 4.108 4.340 0.000 0.000 0.205 115 Q C 2.001 178.040 176.000 0.064 0.000 0.980 115 Q CA 1.723 57.571 55.803 0.075 0.000 0.862 115 Q CB -0.609 28.159 28.738 0.050 0.000 0.905 115 Q HN 0.656 nan 8.270 nan 0.000 0.429 116 D N -0.237 120.190 120.400 0.045 0.000 2.078 116 D HA -0.138 4.502 4.640 0.000 0.000 0.193 116 D C 1.917 178.206 176.300 -0.019 0.000 0.990 116 D CA 1.020 54.999 54.000 -0.034 0.000 0.827 116 D CB -0.352 40.376 40.800 -0.121 0.000 0.975 116 D HN 0.361 nan 8.370 nan 0.000 0.451 117 H N -0.035 119.089 119.070 0.090 0.000 2.352 117 H HA -0.096 4.460 4.556 0.000 0.000 0.299 117 H C 2.234 177.658 175.328 0.159 0.000 1.097 117 H CA 0.615 56.772 56.048 0.181 0.000 1.311 117 H CB -0.323 29.572 29.762 0.222 0.000 1.377 117 H HN 0.073 nan 8.280 nan 0.000 0.504 118 L N 1.404 122.764 121.223 0.228 0.000 1.990 118 L HA -0.215 4.125 4.340 0.000 0.000 0.213 118 L C 2.392 179.328 176.870 0.110 0.000 1.072 118 L CA 1.763 56.685 54.840 0.137 0.000 0.755 118 L CB -0.571 41.542 42.059 0.091 0.000 0.889 118 L HN 0.147 nan 8.230 nan 0.000 0.432 119 K N -1.092 119.358 120.400 0.083 0.000 2.057 119 K HA -0.161 4.159 4.320 0.000 0.000 0.207 119 K C 1.957 178.597 176.600 0.066 0.000 1.049 119 K CA 1.201 57.522 56.287 0.057 0.000 0.931 119 K CB -0.163 32.353 32.500 0.025 0.000 0.714 119 K HN 0.259 nan 8.250 nan 0.000 0.440 120 E N 1.079 121.315 120.200 0.060 0.000 2.077 120 E HA -0.168 4.182 4.350 0.000 0.000 0.193 120 E C 2.157 178.894 176.600 0.229 0.000 0.989 120 E CA 1.065 57.495 56.400 0.050 0.000 0.800 120 E CB -0.249 29.352 29.700 -0.165 0.000 0.746 120 E HN 0.295 nan 8.360 nan 0.000 0.452 121 L N 0.525 121.938 121.223 0.317 0.000 1.994 121 L HA -0.165 4.175 4.340 0.000 0.000 0.208 121 L C 2.602 179.621 176.870 0.247 0.000 1.071 121 L CA 1.197 56.236 54.840 0.331 0.000 0.745 121 L CB -0.619 41.560 42.059 0.200 0.000 0.892 121 L HN 0.066 nan 8.230 nan 0.000 0.431 122 A N -0.038 122.860 122.820 0.130 0.000 1.958 122 A HA -0.294 4.026 4.320 0.000 0.000 0.221 122 A C 1.901 179.563 177.584 0.131 0.000 1.178 122 A CA 2.360 54.457 52.037 0.100 0.000 0.642 122 A CB -0.628 18.414 19.000 0.070 0.000 0.816 122 A HN 0.414 nan 8.150 nan 0.000 0.453 123 D N -0.710 119.762 120.400 0.121 0.000 2.084 123 D HA -0.106 4.534 4.640 0.000 0.000 0.196 123 D C 2.250 178.611 176.300 0.103 0.000 0.985 123 D CA 1.077 55.132 54.000 0.091 0.000 0.826 123 D CB -0.341 40.497 40.800 0.064 0.000 0.978 123 D HN 0.262 nan 8.370 nan 0.000 0.456 124 R N 0.115 120.702 120.500 0.145 0.000 2.091 124 R HA -0.140 4.201 4.340 0.000 0.000 0.238 124 R C 2.385 178.710 176.300 0.042 0.000 1.136 124 R CA 0.825 56.986 56.100 0.102 0.000 0.959 124 R CB -1.220 29.173 30.300 0.154 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.437 125 Y N 1.102 121.389 120.300 -0.022 0.000 2.200 125 Y HA -0.120 4.431 4.550 0.000 0.000 0.290 125 Y C 2.591 178.441 175.900 -0.082 0.000 1.137 125 Y CA 1.279 59.334 58.100 -0.076 0.000 1.163 125 Y CB -0.631 37.791 38.460 -0.064 0.000 0.988 125 Y HN 0.123 nan 8.280 nan 0.000 0.518 126 A N 0.157 123.044 122.820 0.112 0.000 1.908 126 A HA -0.199 4.121 4.320 0.000 0.000 0.218 126 A C 2.271 179.851 177.584 -0.006 0.000 1.181 126 A CA 1.908 53.972 52.037 0.045 0.000 0.627 126 A CB -1.078 17.952 19.000 0.050 0.000 0.818 126 A HN 0.479 nan 8.150 nan 0.000 0.445 127 I N -0.461 120.101 120.570 -0.014 0.000 2.099 127 I HA -0.239 3.931 4.170 0.000 0.000 0.239 127 I C 2.381 178.451 176.117 -0.078 0.000 1.066 127 I CA 1.519 62.797 61.300 -0.037 0.000 1.324 127 I CB -0.474 37.508 38.000 -0.030 0.000 1.037 127 I HN 0.173 nan 8.210 nan 0.000 0.401 128 V N 1.084 120.911 119.914 -0.146 0.000 2.343 128 V HA -0.297 3.823 4.120 0.000 0.000 0.247 128 V C 2.694 178.667 176.094 -0.201 0.000 1.051 128 V CA 1.944 64.105 62.300 -0.232 0.000 1.036 128 V CB -1.184 30.359 31.823 -0.466 0.000 0.654 128 V HN 0.503 nan 8.190 nan 0.000 0.451 129 A N 0.616 123.333 122.820 -0.172 0.000 1.865 129 A HA -0.290 4.030 4.320 0.000 0.000 0.217 129 A C 2.078 179.615 177.584 -0.079 0.000 1.191 129 A CA 2.397 54.358 52.037 -0.127 0.000 0.623 129 A CB -0.949 18.004 19.000 -0.078 0.000 0.826 129 A HN 0.682 nan 8.150 nan 0.000 0.444 130 N N -0.562 118.105 118.700 -0.056 0.000 2.166 130 N HA -0.186 4.554 4.740 0.000 0.000 0.186 130 N C 1.558 177.048 175.510 -0.034 0.000 1.019 130 N CA 1.158 54.185 53.050 -0.038 0.000 0.856 130 N CB -0.165 38.307 38.487 -0.026 0.000 0.993 130 N HN 0.592 nan 8.380 nan 0.000 0.426 131 D N 0.946 121.324 120.400 -0.037 0.000 2.085 131 D HA -0.097 4.543 4.640 0.000 0.000 0.199 131 D C 1.936 178.230 176.300 -0.011 0.000 0.981 131 D CA 0.573 54.559 54.000 -0.022 0.000 0.834 131 D CB -0.419 40.369 40.800 -0.021 0.000 0.992 131 D HN -0.044 nan 8.370 nan 0.000 0.457 132 V N 0.639 120.550 119.914 -0.004 0.000 2.469 132 V HA -0.192 3.928 4.120 0.000 0.000 0.251 132 V C 2.639 178.727 176.094 -0.010 0.000 1.064 132 V CA 2.243 64.558 62.300 0.026 0.000 1.066 132 V CB -0.471 31.411 31.823 0.098 0.000 0.667 132 V HN 0.180 nan 8.190 nan 0.000 0.461 133 R N -0.254 120.228 120.500 -0.030 0.000 2.092 133 R HA -0.134 4.206 4.340 0.000 0.000 0.231 133 R C 2.331 178.612 176.300 -0.031 0.000 1.119 133 R CA 1.712 57.789 56.100 -0.039 0.000 0.970 133 R CB -0.168 30.104 30.300 -0.047 0.000 0.864 133 R HN 0.484 nan 8.270 nan 0.000 0.440 134 K N -0.439 119.947 120.400 -0.024 0.000 2.228 134 K HA 0.034 4.354 4.320 0.000 0.000 0.202 134 K C 1.921 178.510 176.600 -0.018 0.000 1.051 134 K CA 0.872 57.147 56.287 -0.020 0.000 0.960 134 K CB 0.092 32.582 32.500 -0.017 0.000 0.743 134 K HN 0.183 nan 8.250 nan 0.000 0.458 135 A N 1.589 124.400 122.820 -0.014 0.000 2.070 135 A HA -0.121 4.199 4.320 0.000 0.000 0.220 135 A C 1.989 179.560 177.584 -0.020 0.000 1.159 135 A CA 1.024 53.053 52.037 -0.013 0.000 0.656 135 A CB -0.598 18.399 19.000 -0.005 0.000 0.800 135 A HN 0.160 nan 8.150 nan 0.000 0.453 136 I N -0.404 120.151 120.570 -0.025 0.000 2.113 136 I HA -0.222 3.948 4.170 0.000 0.000 0.238 136 I C 2.639 178.740 176.117 -0.025 0.000 1.070 136 I CA 1.452 62.734 61.300 -0.029 0.000 1.332 136 I CB -0.707 37.273 38.000 -0.034 0.000 1.044 136 I HN 0.388 nan 8.210 nan 0.000 0.402 137 G N -0.342 108.444 108.800 -0.023 0.000 2.598 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 137 G C 1.469 176.359 174.900 -0.018 0.000 1.131 137 G CA 0.239 45.327 45.100 -0.020 0.000 0.785 137 G HN 0.466 nan 8.290 nan 0.000 0.539 138 E N 0.146 120.336 120.200 -0.017 0.000 2.481 138 E HA 0.329 4.679 4.350 0.000 0.000 0.195 138 E C 1.068 177.659 176.600 -0.016 0.000 1.047 138 E CA -0.162 56.229 56.400 -0.015 0.000 0.867 138 E CB 0.076 29.768 29.700 -0.013 0.000 0.858 138 E HN 0.288 nan 8.360 nan 0.000 0.513 139 A N 1.152 123.961 122.820 -0.019 0.000 2.276 139 A HA 0.225 4.545 4.320 0.000 0.000 0.300 139 A C 0.515 178.088 177.584 -0.019 0.000 1.235 139 A CA -0.531 51.493 52.037 -0.021 0.000 0.867 139 A CB 0.723 19.707 19.000 -0.025 0.000 1.137 139 A HN 0.129 nan 8.150 nan 0.000 0.527 140 K N 1.411 121.800 120.400 -0.018 0.000 2.031 140 K HA -0.079 4.241 4.320 0.000 0.000 0.205 140 K C 0.188 176.777 176.600 -0.018 0.000 1.049 140 K CA 0.990 57.267 56.287 -0.016 0.000 0.939 140 K CB -0.091 32.400 32.500 -0.014 0.000 0.717 140 K HN 0.761 nan 8.250 nan 0.000 0.438 141 D N 1.806 122.194 120.400 -0.020 0.000 2.412 141 D HA -0.061 4.579 4.640 0.000 0.000 0.257 141 D C 0.442 176.728 176.300 -0.022 0.000 1.217 141 D CA 0.224 54.211 54.000 -0.022 0.000 0.897 141 D CB 0.504 41.289 40.800 -0.024 0.000 1.132 141 D HN 0.052 nan 8.370 nan 0.000 0.493 142 D N 3.380 123.768 120.400 -0.020 0.000 2.106 142 D HA -0.194 4.446 4.640 0.000 0.000 0.191 142 D C 1.061 177.348 176.300 -0.022 0.000 0.997 142 D CA 1.152 55.140 54.000 -0.020 0.000 0.834 142 D CB 0.130 40.919 40.800 -0.018 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.218 120.605 120.400 -0.023 0.000 2.106 143 D HA -0.116 4.524 4.640 0.000 0.000 0.191 143 D C 2.092 178.375 176.300 -0.028 0.000 0.997 143 D CA 1.345 55.331 54.000 -0.024 0.000 0.834 143 D CB -0.700 40.085 40.800 -0.025 0.000 0.956 143 D HN 0.152 nan 8.370 nan 0.000 0.448 144 T N 0.459 114.994 114.554 -0.031 0.000 2.833 144 T HA -0.105 4.245 4.350 0.000 0.000 0.269 144 T C 1.916 176.592 174.700 -0.039 0.000 1.054 144 T CA 1.350 63.428 62.100 -0.037 0.000 1.135 144 T CB -0.227 68.619 68.868 -0.037 0.000 0.869 144 T HN 0.216 nan 8.240 nan 0.000 0.466 145 A N 1.425 124.226 122.820 -0.033 0.000 1.897 145 A HA -0.084 4.236 4.320 0.000 0.000 0.215 145 A C 2.077 179.639 177.584 -0.036 0.000 1.181 145 A CA 1.822 53.839 52.037 -0.033 0.000 0.620 145 A CB -0.737 18.247 19.000 -0.028 0.000 0.821 145 A HN 0.484 nan 8.150 nan 0.000 0.443 146 D N 0.115 120.497 120.400 -0.030 0.000 2.087 146 D HA -0.165 4.476 4.640 0.000 0.000 0.192 146 D C 1.764 178.047 176.300 -0.029 0.000 0.993 146 D CA 1.727 55.711 54.000 -0.026 0.000 0.828 146 D CB -0.244 40.544 40.800 -0.019 0.000 0.968 146 D HN 0.449 nan 8.370 nan 0.000 0.448 147 I N 0.128 120.679 120.570 -0.031 0.000 2.113 147 I HA -0.318 3.852 4.170 0.000 0.000 0.242 147 I C 2.468 178.547 176.117 -0.065 0.000 1.064 147 I CA 0.986 62.266 61.300 -0.032 0.000 1.320 147 I CB -0.417 37.557 38.000 -0.043 0.000 1.028 147 I HN 0.174 nan 8.210 nan 0.000 0.406 148 L N -0.053 121.124 121.223 -0.077 0.000 2.083 148 L HA -0.202 4.138 4.340 0.000 0.000 0.209 148 L C 2.626 179.439 176.870 -0.094 0.000 1.083 148 L CA 1.543 56.327 54.840 -0.093 0.000 0.752 148 L CB -0.996 41.024 42.059 -0.065 0.000 0.899 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 T N -0.078 114.432 114.554 -0.072 0.000 2.708 149 T HA -0.162 4.188 4.350 0.000 0.000 0.266 149 T C 2.085 176.730 174.700 -0.092 0.000 1.037 149 T CA 1.270 63.327 62.100 -0.071 0.000 1.146 149 T CB -0.289 68.550 68.868 -0.048 0.000 0.865 149 T HN 0.445 nan 8.240 nan 0.000 0.435 150 A N 1.693 124.468 122.820 -0.074 0.000 1.883 150 A HA 0.055 4.375 4.320 0.000 0.000 0.217 150 A C 2.672 180.113 177.584 -0.238 0.000 1.186 150 A CA 2.066 54.075 52.037 -0.047 0.000 0.624 150 A CB -1.238 17.805 19.000 0.072 0.000 0.822 150 A HN 0.524 nan 8.150 nan 0.000 0.444 151 A N -0.941 121.604 122.820 -0.458 0.000 1.902 151 A HA -0.088 4.232 4.320 0.000 0.000 0.217 151 A C 2.497 179.851 177.584 -0.384 0.000 1.181 151 A CA 2.223 53.753 52.037 -0.845 0.000 0.623 151 A CB -1.038 17.633 19.000 -0.550 0.000 0.818 151 A HN 0.636 nan 8.150 nan 0.000 0.443 152 S N -0.562 115.012 115.700 -0.210 0.000 2.353 152 S HA -0.262 4.208 4.470 0.000 0.000 0.222 152 S C 2.198 176.682 174.600 -0.193 0.000 1.035 152 S CA 1.870 59.979 58.200 -0.152 0.000 1.025 152 S CB -0.387 62.752 63.200 -0.101 0.000 0.902 152 S HN 0.567 nan 8.310 nan 0.000 0.440 153 R N 0.701 121.097 120.500 -0.174 0.000 2.119 153 R HA -0.134 4.206 4.340 0.000 0.000 0.246 153 R C 1.923 178.087 176.300 -0.227 0.000 1.146 153 R CA 2.210 58.217 56.100 -0.155 0.000 0.962 153 R CB -0.499 29.742 30.300 -0.099 0.000 0.863 153 R HN 0.417 nan 8.270 nan 0.000 0.442 154 D N -0.299 119.905 120.400 -0.326 0.000 2.117 154 D HA -0.103 4.537 4.640 0.000 0.000 0.198 154 D C 1.892 177.591 176.300 -1.002 0.000 0.982 154 D CA 0.978 54.617 54.000 -0.601 0.000 0.828 154 D CB -0.056 40.445 40.800 -0.498 0.000 0.967 154 D HN 0.223 nan 8.370 nan 0.000 0.464 155 L N 0.676 121.505 121.223 -0.656 0.000 2.046 155 L HA -0.188 4.152 4.340 0.000 0.000 0.208 155 L C 1.908 178.623 176.870 -0.258 0.000 1.077 155 L CA 1.099 55.657 54.840 -0.470 0.000 0.747 155 L CB -0.183 41.690 42.059 -0.311 0.000 0.896 155 L HN -0.070 nan 8.230 nan 0.000 0.432 156 D N -0.329 119.948 120.400 -0.204 0.000 2.144 156 D HA -0.200 4.440 4.640 0.000 0.000 0.199 156 D C 2.085 178.357 176.300 -0.048 0.000 0.984 156 D CA 1.011 54.952 54.000 -0.099 0.000 0.834 156 D CB -0.018 40.722 40.800 -0.100 0.000 0.955 156 D HN 0.215 nan 8.370 nan 0.000 0.465 157 K N -0.091 120.236 120.400 -0.121 0.000 2.057 157 K HA -0.083 4.237 4.320 0.000 0.000 0.206 157 K C 2.142 178.691 176.600 -0.085 0.000 1.050 157 K CA 0.834 57.094 56.287 -0.044 0.000 0.935 157 K CB -0.199 32.242 32.500 -0.098 0.000 0.715 157 K HN 0.173 nan 8.250 nan 0.000 0.439 158 F N 0.652 120.384 119.950 -0.362 0.000 2.146 158 F HA -0.209 4.318 4.527 0.000 0.000 0.298 158 F C 2.343 177.879 175.800 -0.440 0.000 1.096 158 F CA -0.107 57.496 58.000 -0.662 0.000 1.275 158 F CB -0.231 38.189 39.000 -0.967 0.000 1.008 158 F HN 0.102 nan 8.300 nan 0.000 0.480 159 L N 0.548 121.765 121.223 -0.010 0.000 2.013 159 L HA -0.257 4.083 4.340 0.000 0.000 0.212 159 L C 2.185 179.123 176.870 0.114 0.000 1.073 159 L CA 1.910 56.769 54.840 0.031 0.000 0.753 159 L CB -1.158 40.947 42.059 0.077 0.000 0.890 159 L HN 0.360 nan 8.230 nan 0.000 0.432 160 W N -0.131 121.150 121.300 -0.032 0.000 2.358 160 W HA -0.234 4.426 4.660 0.000 0.000 0.303 160 W C 2.218 178.858 176.519 0.200 0.000 1.208 160 W CA 1.752 59.120 57.345 0.038 0.000 1.274 160 W CB -0.839 28.610 29.460 -0.019 0.000 1.138 160 W HN 0.213 nan 8.180 nan 0.000 0.515 161 F N 0.238 120.048 119.950 -0.234 0.000 2.113 161 F HA -0.228 4.299 4.527 0.000 0.000 0.297 161 F C 2.368 178.066 175.800 -0.171 0.000 1.103 161 F CA 1.299 59.080 58.000 -0.365 0.000 1.248 161 F CB -0.531 38.436 39.000 -0.055 0.000 0.999 161 F HN -0.199 nan 8.300 nan 0.000 0.475 162 I N 0.322 120.960 120.570 0.114 0.000 2.127 162 I HA -0.315 3.855 4.170 0.000 0.000 0.241 162 I C 2.210 178.344 176.117 0.028 0.000 1.075 162 I CA 1.576 62.897 61.300 0.034 0.000 1.334 162 I CB -0.674 37.275 38.000 -0.087 0.000 1.040 162 I HN 0.172 nan 8.210 nan 0.000 0.405 163 E N 0.653 120.884 120.200 0.051 0.000 2.118 163 E HA -0.190 4.160 4.350 0.000 0.000 0.195 163 E C 2.234 178.871 176.600 0.062 0.000 0.992 163 E CA 1.563 58.007 56.400 0.074 0.000 0.804 163 E CB -0.098 29.677 29.700 0.126 0.000 0.741 163 E HN 0.365 nan 8.360 nan 0.000 0.458 164 S N 0.701 116.417 115.700 0.028 0.000 2.507 164 S HA -0.064 4.407 4.470 0.000 0.000 0.235 164 S C 1.169 175.749 174.600 -0.033 0.000 0.988 164 S CA 0.699 58.896 58.200 -0.005 0.000 0.944 164 S CB -0.136 62.986 63.200 -0.132 0.000 0.762 164 S HN 0.259 nan 8.310 nan 0.000 0.526 165 N N 0.212 118.891 118.700 -0.035 0.000 2.299 165 N HA 0.279 5.019 4.740 0.000 0.000 0.187 165 N C -0.237 175.272 175.510 -0.002 0.000 1.099 165 N CA 0.044 53.072 53.050 -0.038 0.000 0.867 165 N CB 0.329 38.780 38.487 -0.059 0.000 0.974 165 N HN 0.317 nan 8.380 nan 0.000 0.477 166 I N 1.885 122.465 120.570 0.017 0.000 2.452 166 I HA 0.007 4.177 4.170 0.000 0.000 0.287 166 I C 0.692 176.825 176.117 0.027 0.000 1.079 166 I CA -0.142 61.176 61.300 0.029 0.000 1.387 166 I CB 0.566 38.589 38.000 0.038 0.000 1.404 166 I HN 0.153 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.215 120.200 0.024 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.020 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440