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 1o4w_1_A DATA FIRST_RESID 10 DATA SEQUENCE KVRcAVVDTN VLXYVYLNKA DVVGQLREFG FSRFLITASV KRELEKLEXS DATA SEQUENCE LRGKEKVAAR FALKLLEHFE VVETESEGDP SLIEAAEKYG cILITNDKEL DATA SEQUENCE KRKAKQRGIP VGYLKEDKRV FVELL 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.572 176.600 -0.046 0.000 0.988 10 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 10 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 11 V N 4.520 124.413 119.914 -0.034 0.000 2.439 11 V HA 0.409 4.529 4.120 -0.000 0.000 0.271 11 V C 0.228 176.296 176.094 -0.043 0.000 1.040 11 V CA -0.251 62.024 62.300 -0.041 0.000 1.002 11 V CB 0.438 32.246 31.823 -0.025 0.000 1.000 11 V HN 0.455 nan 8.190 nan 0.000 0.477 12 R N 3.422 123.878 120.500 -0.074 0.000 2.474 12 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 12 R C -0.352 175.980 176.300 0.052 0.000 0.980 12 R CA -0.319 55.763 56.100 -0.030 0.000 0.934 12 R CB 1.646 31.811 30.300 -0.224 0.000 1.101 12 R HN 0.904 nan 8.270 nan 0.000 0.469 13 c N -0.554 118.118 118.600 0.120 0.000 2.614 13 c HA 0.969 5.539 4.570 -0.000 0.000 0.320 13 c C -0.029 174.013 174.090 -0.080 0.000 1.200 13 c CA -1.091 55.208 56.329 -0.050 0.000 1.700 13 c CB 1.329 43.797 42.510 -0.071 0.000 2.275 13 c HN 0.809 nan 8.230 nan 0.000 0.492 14 A N 1.907 124.529 122.820 -0.329 0.000 2.356 14 A HA 0.751 5.070 4.320 -0.000 0.000 0.310 14 A C -0.879 176.625 177.584 -0.134 0.000 1.075 14 A CA -0.433 51.409 52.037 -0.325 0.000 0.746 14 A CB 1.166 19.895 19.000 -0.452 0.000 1.221 14 A HN 1.202 nan 8.150 nan 0.000 0.443 15 V N 2.811 122.697 119.914 -0.046 0.000 2.383 15 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 15 V C -0.274 175.893 176.094 0.121 0.000 1.036 15 V CA -0.290 62.048 62.300 0.065 0.000 0.889 15 V CB 1.261 33.116 31.823 0.053 0.000 0.985 15 V HN 0.615 nan 8.190 nan 0.000 0.459 16 V N 3.975 124.047 119.914 0.263 0.000 2.409 16 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 16 V C 0.005 176.214 176.094 0.191 0.000 1.020 16 V CA -0.809 61.645 62.300 0.256 0.000 0.848 16 V CB 1.737 33.803 31.823 0.405 0.000 0.990 16 V HN 0.874 nan 8.190 nan 0.000 0.430 17 D N 3.575 124.053 120.400 0.130 0.000 2.488 17 D HA -0.038 4.602 4.640 -0.000 0.000 0.238 17 D C 1.586 177.938 176.300 0.088 0.000 1.138 17 D CA 0.796 54.855 54.000 0.098 0.000 0.873 17 D CB 1.764 42.621 40.800 0.095 0.000 1.183 17 D HN 0.790 nan 8.370 nan 0.000 0.458 18 T N 1.187 115.769 114.554 0.047 0.000 2.881 18 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 18 T C 1.425 176.155 174.700 0.049 0.000 1.068 18 T CA 0.698 62.808 62.100 0.017 0.000 1.131 18 T CB -0.038 68.819 68.868 -0.018 0.000 0.871 18 T HN 0.346 nan 8.240 nan 0.000 0.479 19 N N 1.204 119.952 118.700 0.080 0.000 2.188 19 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 19 N C 1.958 177.621 175.510 0.255 0.000 1.018 19 N CA 0.963 54.082 53.050 0.116 0.000 0.858 19 N CB -0.471 38.097 38.487 0.135 0.000 0.989 19 N HN 0.315 nan 8.380 nan 0.000 0.426 20 V N 2.032 122.103 119.914 0.261 0.000 2.343 20 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 20 V C 1.656 177.923 176.094 0.289 0.000 1.051 20 V CA 0.930 63.421 62.300 0.319 0.000 1.036 20 V CB -0.327 31.607 31.823 0.185 0.000 0.654 20 V HN 0.154 nan 8.190 nan 0.000 0.451 24 V N 0.403 120.422 119.914 0.174 0.000 2.233 24 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 24 V C 1.943 177.996 176.094 -0.068 0.000 1.050 24 V CA 2.761 65.120 62.300 0.098 0.000 1.010 24 V CB -0.701 31.247 31.823 0.208 0.000 0.637 24 V HN 0.520 nan 8.190 nan 0.000 0.444 25 Y N 0.266 120.431 120.300 -0.224 0.000 2.163 25 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 25 Y C 2.208 177.988 175.900 -0.199 0.000 1.136 25 Y CA 1.627 59.496 58.100 -0.386 0.000 1.147 25 Y CB -0.198 38.050 38.460 -0.353 0.000 0.987 25 Y HN 0.113 nan 8.280 nan 0.000 0.509 26 L N -0.013 121.139 121.223 -0.118 0.000 2.217 26 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 26 L C 1.130 177.918 176.870 -0.138 0.000 1.107 26 L CA 1.119 55.876 54.840 -0.137 0.000 0.783 26 L CB -0.281 41.742 42.059 -0.059 0.000 0.919 26 L HN 0.291 nan 8.230 nan 0.000 0.442 27 N N -1.270 117.391 118.700 -0.066 0.000 2.197 27 N HA -0.007 4.733 4.740 -0.000 0.000 0.228 27 N C -0.264 175.206 175.510 -0.067 0.000 1.212 27 N CA 0.011 53.046 53.050 -0.025 0.000 0.883 27 N CB 1.098 39.641 38.487 0.093 0.000 1.107 27 N HN -0.112 nan 8.380 nan 0.000 0.519 28 K N -0.192 120.122 120.400 -0.143 0.000 3.077 28 K HA -0.183 4.136 4.320 -0.000 0.000 0.264 28 K C -0.086 176.481 176.600 -0.055 0.000 1.008 28 K CA 0.698 56.906 56.287 -0.132 0.000 0.740 28 K CB -2.545 29.877 32.500 -0.130 0.000 1.273 28 K HN 0.526 nan 8.250 nan 0.000 0.477 29 A N 0.880 123.689 122.820 -0.018 0.000 2.249 29 A HA 0.516 4.836 4.320 -0.000 0.000 0.314 29 A C 0.067 177.672 177.584 0.036 0.000 1.290 29 A CA -0.367 51.679 52.037 0.016 0.000 0.893 29 A CB 0.717 19.741 19.000 0.040 0.000 1.165 29 A HN 0.317 nan 8.150 nan 0.000 0.530 30 D N 3.494 123.913 120.400 0.031 0.000 2.551 30 D HA 0.195 4.835 4.640 -0.000 0.000 0.223 30 D C 1.092 177.424 176.300 0.054 0.000 1.144 30 D CA -0.003 54.024 54.000 0.046 0.000 1.025 30 D CB 0.108 40.925 40.800 0.028 0.000 1.085 30 D HN 0.139 nan 8.370 nan 0.000 0.506 31 V N 2.469 122.428 119.914 0.074 0.000 2.332 31 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 31 V C 2.414 178.550 176.094 0.070 0.000 1.055 31 V CA 1.273 63.624 62.300 0.086 0.000 1.038 31 V CB -0.254 31.636 31.823 0.112 0.000 0.651 31 V HN 0.414 nan 8.190 nan 0.000 0.450 32 V N 0.780 120.690 119.914 -0.005 0.000 2.307 32 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 32 V C 2.661 178.735 176.094 -0.034 0.000 1.045 32 V CA 2.122 64.316 62.300 -0.177 0.000 1.024 32 V CB -1.433 30.162 31.823 -0.380 0.000 0.651 32 V HN 0.600 nan 8.190 nan 0.000 0.449 33 G N -1.017 107.782 108.800 -0.001 0.000 2.440 33 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 33 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 33 G C 1.511 176.448 174.900 0.061 0.000 1.154 33 G CA 0.872 45.990 45.100 0.030 0.000 0.767 33 G HN 0.549 nan 8.290 nan 0.000 0.552 34 Q N -0.372 119.473 119.800 0.074 0.000 2.124 34 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 34 Q C 2.648 178.782 176.000 0.225 0.000 0.977 34 Q CA 0.799 56.655 55.803 0.088 0.000 0.850 34 Q CB -0.220 28.583 28.738 0.107 0.000 0.901 34 Q HN 0.444 nan 8.270 nan 0.000 0.429 35 L N 0.103 121.519 121.223 0.321 0.000 2.056 35 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 35 L C 2.449 179.644 176.870 0.542 0.000 1.078 35 L CA 1.132 56.286 54.840 0.524 0.000 0.749 35 L CB -0.306 42.069 42.059 0.526 0.000 0.901 35 L HN 0.160 nan 8.230 nan 0.000 0.433 36 R N 0.058 120.796 120.500 0.396 0.000 2.105 36 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 36 R C 2.118 178.492 176.300 0.123 0.000 1.135 36 R CA 1.497 57.758 56.100 0.267 0.000 0.967 36 R CB -0.342 30.074 30.300 0.194 0.000 0.861 36 R HN 0.487 nan 8.270 nan 0.000 0.442 37 E N -0.226 119.998 120.200 0.041 0.000 2.118 37 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 37 E C 1.333 177.833 176.600 -0.167 0.000 0.992 37 E CA 1.038 57.364 56.400 -0.123 0.000 0.804 37 E CB -0.082 29.453 29.700 -0.276 0.000 0.741 37 E HN 0.275 nan 8.360 nan 0.000 0.458 38 F N -0.491 119.508 119.950 0.082 0.000 2.811 38 F HA 0.160 4.687 4.527 -0.000 0.000 0.301 38 F C 1.630 177.305 175.800 -0.208 0.000 1.151 38 F CA 0.882 58.900 58.000 0.030 0.000 1.412 38 F CB 0.598 39.731 39.000 0.221 0.000 1.113 38 F HN 0.087 nan 8.300 nan 0.000 0.579 39 G N -0.788 107.985 108.800 -0.045 0.000 2.163 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 39 G C 0.003 174.690 174.900 -0.356 0.000 0.991 39 G CA -0.724 44.241 45.100 -0.225 0.000 0.653 39 G HN 0.123 nan 8.290 nan 0.000 0.518 40 F N 1.987 121.952 119.950 0.025 0.000 2.411 40 F HA 0.540 5.067 4.527 -0.000 0.000 0.355 40 F C 1.391 177.065 175.800 -0.209 0.000 1.117 40 F CA 0.071 57.988 58.000 -0.137 0.000 1.139 40 F CB 1.925 40.824 39.000 -0.168 0.000 1.120 40 F HN 0.161 nan 8.300 nan 0.000 0.493 41 S N 1.950 117.560 115.700 -0.151 0.000 2.666 41 S HA 0.361 4.831 4.470 -0.000 0.000 0.239 41 S C 0.369 174.845 174.600 -0.206 0.000 1.031 41 S CA -0.543 57.606 58.200 -0.084 0.000 1.015 41 S CB 0.226 63.419 63.200 -0.012 0.000 0.981 41 S HN 0.557 nan 8.310 nan 0.000 0.547 42 R N 0.407 120.619 120.500 -0.479 0.000 2.534 42 R HA 0.625 4.964 4.340 -0.000 0.000 0.301 42 R C -1.957 173.842 176.300 -0.836 0.000 0.961 42 R CA -0.459 55.395 56.100 -0.410 0.000 0.871 42 R CB 1.335 31.503 30.300 -0.220 0.000 1.170 42 R HN 0.236 nan 8.270 nan 0.000 0.446 43 F N 3.344 123.098 119.950 -0.328 0.000 2.493 43 F HA 0.431 4.958 4.527 -0.000 0.000 0.329 43 F C -0.571 174.899 175.800 -0.549 0.000 1.126 43 F CA -0.855 56.739 58.000 -0.677 0.000 0.937 43 F CB 1.360 39.542 39.000 -1.363 0.000 1.146 43 F HN 0.106 nan 8.300 nan 0.000 0.442 44 L N 4.445 125.590 121.223 -0.129 0.000 2.346 44 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 44 L C -0.907 176.150 176.870 0.312 0.000 1.007 44 L CA -0.602 54.267 54.840 0.049 0.000 0.818 44 L CB 1.875 43.866 42.059 -0.114 0.000 1.284 44 L HN 0.531 nan 8.230 nan 0.000 0.424 45 I N 0.362 121.098 120.570 0.276 0.000 2.934 45 I HA 0.649 4.819 4.170 -0.000 0.000 0.306 45 I C -0.130 176.034 176.117 0.077 0.000 1.110 45 I CA -0.135 61.276 61.300 0.185 0.000 1.019 45 I CB 2.512 40.593 38.000 0.135 0.000 1.227 45 I HN 0.719 nan 8.210 nan 0.000 0.434 46 T N 2.760 117.347 114.554 0.055 0.000 2.922 46 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 46 T C 1.060 175.776 174.700 0.027 0.000 1.005 46 T CA -0.044 62.080 62.100 0.040 0.000 1.061 46 T CB 1.392 70.288 68.868 0.046 0.000 1.007 46 T HN 0.756 nan 8.240 nan 0.000 0.502 47 A N 1.693 124.528 122.820 0.025 0.000 1.908 47 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 47 A C 2.652 180.242 177.584 0.010 0.000 1.181 47 A CA 2.210 54.256 52.037 0.015 0.000 0.627 47 A CB -1.422 17.588 19.000 0.018 0.000 0.818 47 A HN 0.928 nan 8.150 nan 0.000 0.445 48 S N -0.742 114.968 115.700 0.016 0.000 2.348 48 S HA -0.132 4.337 4.470 -0.000 0.000 0.221 48 S C 1.909 176.513 174.600 0.007 0.000 1.033 48 S CA 1.763 59.971 58.200 0.013 0.000 1.010 48 S CB -0.502 62.709 63.200 0.018 0.000 0.891 48 S HN 0.312 nan 8.310 nan 0.000 0.442 49 V N 2.175 122.096 119.914 0.011 0.000 2.427 49 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 49 V C 2.531 178.618 176.094 -0.012 0.000 1.051 49 V CA 2.073 64.376 62.300 0.005 0.000 1.048 49 V CB -0.700 31.133 31.823 0.015 0.000 0.666 49 V HN 0.528 nan 8.190 nan 0.000 0.456 50 K N 0.414 120.804 120.400 -0.018 0.000 2.032 50 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 50 K C 2.355 178.937 176.600 -0.031 0.000 1.048 50 K CA 1.906 58.171 56.287 -0.037 0.000 0.927 50 K CB -0.130 32.348 32.500 -0.036 0.000 0.712 50 K HN 0.232 nan 8.250 nan 0.000 0.441 51 R N 1.167 121.656 120.500 -0.019 0.000 2.081 51 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 51 R C 1.938 178.228 176.300 -0.016 0.000 1.131 51 R CA 1.689 57.780 56.100 -0.016 0.000 0.960 51 R CB -0.247 30.048 30.300 -0.009 0.000 0.856 51 R HN 0.267 nan 8.270 nan 0.000 0.436 52 E N 0.267 120.460 120.200 -0.012 0.000 2.110 52 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 52 E C 1.860 178.449 176.600 -0.017 0.000 0.988 52 E CA 1.108 57.501 56.400 -0.011 0.000 0.804 52 E CB -0.381 29.316 29.700 -0.005 0.000 0.745 52 E HN 0.270 nan 8.360 nan 0.000 0.458 53 L N 1.610 122.818 121.223 -0.024 0.000 2.093 53 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 53 L C 1.894 178.743 176.870 -0.035 0.000 1.085 53 L CA 1.718 56.539 54.840 -0.033 0.000 0.755 53 L CB -0.324 41.708 42.059 -0.046 0.000 0.904 53 L HN -0.005 nan 8.230 nan 0.000 0.435 54 E N -0.418 119.761 120.200 -0.035 0.000 2.118 54 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 54 E C 2.100 178.684 176.600 -0.027 0.000 0.992 54 E CA 1.593 57.973 56.400 -0.034 0.000 0.804 54 E CB -0.083 29.597 29.700 -0.032 0.000 0.741 54 E HN 0.510 nan 8.360 nan 0.000 0.458 55 K N 0.366 120.753 120.400 -0.022 0.000 2.025 55 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 55 K C 2.163 178.751 176.600 -0.019 0.000 1.049 55 K CA 0.699 56.975 56.287 -0.018 0.000 0.933 55 K CB -0.182 32.310 32.500 -0.013 0.000 0.714 55 K HN 0.001 nan 8.250 nan 0.000 0.438 56 L N 1.957 123.168 121.223 -0.020 0.000 2.012 56 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 56 L C 1.288 178.143 176.870 -0.025 0.000 1.073 56 L CA 1.696 56.523 54.840 -0.020 0.000 0.748 56 L CB -0.476 41.571 42.059 -0.021 0.000 0.891 56 L HN 0.192 nan 8.230 nan 0.000 0.431 60 L N 2.032 123.241 121.223 -0.022 0.000 2.466 60 L HA 0.539 4.879 4.340 -0.000 0.000 0.257 60 L C 0.491 177.346 176.870 -0.024 0.000 1.189 60 L CA -0.154 54.671 54.840 -0.024 0.000 0.813 60 L CB 0.517 42.557 42.059 -0.031 0.000 1.118 60 L HN 0.069 nan 8.230 nan 0.000 0.471 61 R N -0.482 120.004 120.500 -0.022 0.000 2.836 61 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 61 R C 0.047 176.336 176.300 -0.018 0.000 1.010 61 R CA -0.165 55.923 56.100 -0.019 0.000 0.930 61 R CB 1.732 32.025 30.300 -0.013 0.000 1.218 61 R HN 0.807 nan 8.270 nan 0.000 0.473 62 G N 1.674 110.466 108.800 -0.015 0.000 2.582 62 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.288 62 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.288 62 G C 0.602 175.497 174.900 -0.008 0.000 1.247 62 G CA 0.792 45.888 45.100 -0.006 0.000 0.972 62 G HN 0.749 nan 8.290 nan 0.000 0.557 63 K N 0.315 120.726 120.400 0.019 0.000 2.211 63 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 63 K C 2.072 178.685 176.600 0.021 0.000 1.050 63 K CA 1.997 58.319 56.287 0.058 0.000 0.945 63 K CB -0.150 32.425 32.500 0.125 0.000 0.732 63 K HN 0.625 nan 8.250 nan 0.000 0.451 64 E N 1.353 121.552 120.200 -0.003 0.000 2.110 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 64 E C 2.005 178.572 176.600 -0.055 0.000 0.988 64 E CA 1.072 57.455 56.400 -0.028 0.000 0.804 64 E CB 0.014 29.696 29.700 -0.031 0.000 0.745 64 E HN 0.373 nan 8.360 nan 0.000 0.458 65 K N 0.808 121.174 120.400 -0.057 0.000 2.057 65 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 65 K C 2.063 178.595 176.600 -0.114 0.000 1.049 65 K CA 1.020 57.266 56.287 -0.068 0.000 0.931 65 K CB 0.105 32.573 32.500 -0.053 0.000 0.714 65 K HN -0.044 nan 8.250 nan 0.000 0.440 66 V N 1.213 121.023 119.914 -0.173 0.000 2.343 66 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 66 V C 2.409 178.232 176.094 -0.451 0.000 1.051 66 V CA 1.943 64.037 62.300 -0.342 0.000 1.036 66 V CB -0.678 30.848 31.823 -0.495 0.000 0.654 66 V HN 0.466 nan 8.190 nan 0.000 0.451 67 A N 0.035 122.649 122.820 -0.343 0.000 1.933 67 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 67 A C 2.421 179.986 177.584 -0.033 0.000 1.175 67 A CA 1.993 53.949 52.037 -0.134 0.000 0.628 67 A CB -0.704 18.317 19.000 0.035 0.000 0.814 67 A HN 0.557 nan 8.150 nan 0.000 0.444 68 A N -0.173 122.611 122.820 -0.060 0.000 1.898 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 68 A C 2.244 179.803 177.584 -0.042 0.000 1.181 68 A CA 1.418 53.430 52.037 -0.043 0.000 0.620 68 A CB -0.457 18.513 19.000 -0.050 0.000 0.819 68 A HN 0.537 nan 8.150 nan 0.000 0.442 69 R N -2.049 118.415 120.500 -0.060 0.000 2.081 69 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 69 R C 2.007 178.289 176.300 -0.030 0.000 1.131 69 R CA 1.603 57.669 56.100 -0.056 0.000 0.960 69 R CB -0.493 29.766 30.300 -0.069 0.000 0.856 69 R HN 0.595 nan 8.270 nan 0.000 0.436 70 F N 1.354 121.213 119.950 -0.152 0.000 2.146 70 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 70 F C 2.362 178.128 175.800 -0.057 0.000 1.096 70 F CA 1.335 59.280 58.000 -0.092 0.000 1.275 70 F CB -0.249 38.705 39.000 -0.076 0.000 1.008 70 F HN -0.009 nan 8.300 nan 0.000 0.480 71 A N 0.569 123.467 122.820 0.130 0.000 1.908 71 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 71 A C 2.236 179.741 177.584 -0.132 0.000 1.181 71 A CA 1.954 53.992 52.037 0.003 0.000 0.627 71 A CB -1.260 17.741 19.000 0.001 0.000 0.818 71 A HN 0.489 nan 8.150 nan 0.000 0.445 72 L N -0.699 120.455 121.223 -0.115 0.000 2.083 72 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 72 L C 2.844 179.617 176.870 -0.162 0.000 1.083 72 L CA 1.688 56.447 54.840 -0.135 0.000 0.752 72 L CB -0.426 41.574 42.059 -0.098 0.000 0.899 72 L HN 0.284 nan 8.230 nan 0.000 0.433 73 K N -0.064 120.218 120.400 -0.197 0.000 2.057 73 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 73 K C 1.982 178.470 176.600 -0.188 0.000 1.050 73 K CA 0.892 57.048 56.287 -0.218 0.000 0.935 73 K CB -0.588 31.720 32.500 -0.320 0.000 0.715 73 K HN 0.315 nan 8.250 nan 0.000 0.439 74 L N 0.427 121.497 121.223 -0.255 0.000 2.079 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 74 L C 2.336 179.170 176.870 -0.059 0.000 1.081 74 L CA 1.339 56.103 54.840 -0.126 0.000 0.752 74 L CB -0.560 41.418 42.059 -0.134 0.000 0.896 74 L HN 0.211 nan 8.230 nan 0.000 0.433 75 L N -0.508 120.551 121.223 -0.273 0.000 2.362 75 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 75 L C 2.309 179.144 176.870 -0.057 0.000 1.134 75 L CA 0.739 55.382 54.840 -0.328 0.000 0.807 75 L CB -0.497 41.349 42.059 -0.355 0.000 0.927 75 L HN 0.339 nan 8.230 nan 0.000 0.447 76 E N -0.372 119.778 120.200 -0.083 0.000 2.209 76 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 76 E C 0.936 177.381 176.600 -0.260 0.000 0.993 76 E CA 1.126 57.418 56.400 -0.181 0.000 0.819 76 E CB -0.070 29.460 29.700 -0.283 0.000 0.745 76 E HN 0.668 nan 8.360 nan 0.000 0.477 77 H N -1.625 117.526 119.070 0.134 0.000 2.505 77 H HA 0.182 4.738 4.556 -0.000 0.000 0.286 77 H C -0.635 174.868 175.328 0.292 0.000 1.072 77 H CA -0.306 55.843 56.048 0.169 0.000 1.141 77 H CB 0.122 29.949 29.762 0.108 0.000 1.550 77 H HN -0.070 nan 8.280 nan 0.000 0.547 78 F N 1.173 121.175 119.950 0.087 0.000 2.432 78 F HA 0.269 4.795 4.527 -0.000 0.000 0.329 78 F C 0.659 176.484 175.800 0.042 0.000 1.076 78 F CA -1.356 56.706 58.000 0.104 0.000 1.018 78 F CB 1.124 40.170 39.000 0.078 0.000 1.201 78 F HN 0.031 nan 8.300 nan 0.000 0.489 79 E N 1.174 121.464 120.200 0.150 0.000 2.316 79 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 79 E C -1.059 175.578 176.600 0.061 0.000 1.029 79 E CA -0.357 56.075 56.400 0.053 0.000 0.871 79 E CB 1.247 30.919 29.700 -0.048 0.000 1.022 79 E HN 0.200 nan 8.360 nan 0.000 0.418 80 V N 4.479 124.413 119.914 0.032 0.000 2.370 80 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 80 V C 0.053 176.142 176.094 -0.008 0.000 1.029 80 V CA -0.629 61.685 62.300 0.024 0.000 0.870 80 V CB 1.055 32.892 31.823 0.023 0.000 0.984 80 V HN 0.472 nan 8.190 nan 0.000 0.451 81 V N 1.753 121.655 119.914 -0.021 0.000 2.715 81 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 81 V C -0.297 175.827 176.094 0.049 0.000 1.054 81 V CA -0.767 61.527 62.300 -0.010 0.000 0.928 81 V CB 2.137 33.883 31.823 -0.129 0.000 1.007 81 V HN 0.684 nan 8.190 nan 0.000 0.437 82 E N 2.244 122.493 120.200 0.081 0.000 2.319 82 E HA 0.638 4.987 4.350 -0.000 0.000 0.268 82 E C -0.100 176.557 176.600 0.095 0.000 1.050 82 E CA 0.064 56.508 56.400 0.073 0.000 0.878 82 E CB 1.987 31.723 29.700 0.060 0.000 1.066 82 E HN 1.098 nan 8.360 nan 0.000 0.406 83 T N -1.365 113.231 114.554 0.070 0.000 2.896 83 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 83 T C 0.774 175.501 174.700 0.044 0.000 1.108 83 T CA -0.830 61.310 62.100 0.066 0.000 1.004 83 T CB 1.711 70.619 68.868 0.067 0.000 1.159 83 T HN 0.132 nan 8.240 nan 0.000 0.499 84 E N 1.232 121.454 120.200 0.037 0.000 2.047 84 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 84 E C 1.463 178.077 176.600 0.024 0.000 0.987 84 E CA 1.325 57.740 56.400 0.026 0.000 0.799 84 E CB -0.281 29.431 29.700 0.020 0.000 0.752 84 E HN 0.829 nan 8.360 nan 0.000 0.449 85 S N 0.108 115.824 115.700 0.026 0.000 2.655 85 S HA 0.336 4.806 4.470 -0.000 0.000 0.265 85 S C 0.166 174.781 174.600 0.025 0.000 1.240 85 S CA -0.689 57.525 58.200 0.023 0.000 0.986 85 S CB 1.787 65.001 63.200 0.023 0.000 0.985 85 S HN -0.044 nan 8.310 nan 0.000 0.562 86 E N -0.703 119.509 120.200 0.021 0.000 2.336 86 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 86 E C 0.506 177.117 176.600 0.019 0.000 0.906 86 E CA -0.690 55.721 56.400 0.019 0.000 0.781 86 E CB 1.640 31.349 29.700 0.015 0.000 1.261 86 E HN 1.073 nan 8.360 nan 0.000 0.436 87 G N 1.980 110.791 108.800 0.019 0.000 2.552 87 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 87 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 87 G C 0.392 175.306 174.900 0.023 0.000 1.234 87 G CA 0.321 45.432 45.100 0.018 0.000 0.944 87 G HN 0.665 nan 8.290 nan 0.000 0.568 88 D N 1.507 121.921 120.400 0.023 0.000 2.116 88 D HA -0.060 4.580 4.640 -0.000 0.000 0.193 88 D C 0.265 176.582 176.300 0.028 0.000 0.998 88 D CA 2.079 56.096 54.000 0.027 0.000 0.836 88 D CB -1.352 39.462 40.800 0.024 0.000 0.951 88 D HN 0.322 nan 8.370 nan 0.000 0.449 89 P HA -0.137 nan 4.420 nan 0.000 0.218 89 P C 1.504 178.824 177.300 0.032 0.000 1.146 89 P CA 1.749 64.864 63.100 0.025 0.000 0.813 89 P CB -0.178 31.534 31.700 0.020 0.000 0.778 90 S N -1.218 114.503 115.700 0.035 0.000 2.423 90 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 90 S C 1.897 176.530 174.600 0.056 0.000 1.014 90 S CA 0.799 59.026 58.200 0.045 0.000 0.965 90 S CB -1.475 61.750 63.200 0.042 0.000 0.785 90 S HN 0.089 nan 8.310 nan 0.000 0.495 91 L N 0.558 121.812 121.223 0.051 0.000 2.056 91 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 91 L C 2.630 179.534 176.870 0.057 0.000 1.078 91 L CA 1.287 56.162 54.840 0.058 0.000 0.749 91 L CB -0.609 41.482 42.059 0.053 0.000 0.901 91 L HN 0.315 nan 8.230 nan 0.000 0.433 92 I N -0.121 120.477 120.570 0.046 0.000 2.179 92 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 92 I C 2.662 178.809 176.117 0.050 0.000 1.088 92 I CA 1.389 62.714 61.300 0.042 0.000 1.357 92 I CB -0.267 37.751 38.000 0.030 0.000 1.051 92 I HN 0.346 nan 8.210 nan 0.000 0.409 93 E N 1.206 121.437 120.200 0.053 0.000 2.058 93 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 93 E C 2.248 178.905 176.600 0.095 0.000 0.997 93 E CA 1.591 58.026 56.400 0.058 0.000 0.801 93 E CB -0.047 29.685 29.700 0.054 0.000 0.746 93 E HN 0.493 nan 8.360 nan 0.000 0.450 94 A N 1.172 124.071 122.820 0.131 0.000 1.877 94 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 94 A C 2.416 180.144 177.584 0.240 0.000 1.186 94 A CA 1.943 54.118 52.037 0.231 0.000 0.620 94 A CB -0.867 18.226 19.000 0.154 0.000 0.822 94 A HN 0.430 nan 8.150 nan 0.000 0.443 95 A N -0.441 122.459 122.820 0.133 0.000 1.883 95 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 95 A C 2.056 179.697 177.584 0.096 0.000 1.186 95 A CA 1.928 54.028 52.037 0.103 0.000 0.624 95 A CB -0.599 18.436 19.000 0.057 0.000 0.822 95 A HN 0.674 nan 8.150 nan 0.000 0.444 96 E N -0.298 119.944 120.200 0.068 0.000 2.051 96 E HA -0.238 4.111 4.350 -0.000 0.000 0.192 96 E C 2.110 178.717 176.600 0.012 0.000 0.991 96 E CA 1.511 57.933 56.400 0.036 0.000 0.799 96 E CB -0.138 29.574 29.700 0.021 0.000 0.748 96 E HN 0.624 nan 8.360 nan 0.000 0.449 97 K N -0.567 119.832 120.400 -0.002 0.000 2.057 97 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 97 K C 1.477 177.918 176.600 -0.265 0.000 1.049 97 K CA 1.599 57.793 56.287 -0.155 0.000 0.931 97 K CB -0.126 32.232 32.500 -0.236 0.000 0.714 97 K HN 0.214 nan 8.250 nan 0.000 0.440 98 Y N -0.521 119.784 120.300 0.008 0.000 2.482 98 Y HA 0.227 4.777 4.550 -0.000 0.000 0.270 98 Y C 1.030 176.933 175.900 0.005 0.000 1.152 98 Y CA 0.411 58.514 58.100 0.005 0.000 1.292 98 Y CB 1.004 39.467 38.460 0.004 0.000 1.070 98 Y HN 0.334 nan 8.280 nan 0.000 0.528 99 G N 0.346 109.213 108.800 0.112 0.000 2.256 99 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.272 99 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.272 99 G C -0.282 174.673 174.900 0.092 0.000 1.076 99 G CA -0.059 45.087 45.100 0.076 0.000 0.882 99 G HN 0.308 nan 8.290 nan 0.000 0.497 100 c N -0.403 118.252 118.600 0.091 0.000 2.358 100 c HA 0.757 5.327 4.570 -0.000 0.000 0.354 100 c C 1.306 175.412 174.090 0.026 0.000 1.183 100 c CA -0.969 55.396 56.329 0.059 0.000 2.150 100 c CB 1.263 43.789 42.510 0.026 0.000 2.361 100 c HN 0.676 nan 8.230 nan 0.000 0.535 101 I N 1.917 122.464 120.570 -0.038 0.000 2.696 101 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 101 I C -0.611 175.434 176.117 -0.120 0.000 1.129 101 I CA -0.164 61.065 61.300 -0.118 0.000 1.410 101 I CB 0.611 38.419 38.000 -0.319 0.000 1.399 101 I HN 0.555 nan 8.210 nan 0.000 0.579 102 L N 8.724 129.908 121.223 -0.066 0.000 2.287 102 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 102 L C -0.954 175.903 176.870 -0.021 0.000 1.022 102 L CA -0.298 54.527 54.840 -0.025 0.000 0.814 102 L CB 1.061 43.125 42.059 0.008 0.000 1.217 102 L HN 0.341 nan 8.230 nan 0.000 0.420 103 I N 4.797 125.365 120.570 -0.003 0.000 2.307 103 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 103 I C 0.190 176.350 176.117 0.071 0.000 1.021 103 I CA -0.113 61.204 61.300 0.028 0.000 1.224 103 I CB 0.660 38.676 38.000 0.028 0.000 1.376 103 I HN 0.686 nan 8.210 nan 0.000 0.470 104 T N 4.224 118.829 114.554 0.085 0.000 2.886 104 T HA 0.336 4.686 4.350 -0.000 0.000 0.330 104 T C 0.132 174.890 174.700 0.097 0.000 1.488 104 T CA -0.455 61.697 62.100 0.086 0.000 1.054 104 T CB 1.167 70.071 68.868 0.060 0.000 1.348 104 T HN 0.531 nan 8.240 nan 0.000 0.489 105 N N 1.530 120.280 118.700 0.083 0.000 2.236 105 N HA 0.206 4.946 4.740 -0.000 0.000 0.196 105 N C -0.572 174.946 175.510 0.014 0.000 1.114 105 N CA -0.191 52.891 53.050 0.053 0.000 0.859 105 N CB 0.418 38.933 38.487 0.046 0.000 0.982 105 N HN 0.654 nan 8.380 nan 0.000 0.493 106 D N 0.177 120.591 120.400 0.025 0.000 2.343 106 D HA 0.216 4.856 4.640 -0.000 0.000 0.255 106 D C 1.337 177.627 176.300 -0.016 0.000 1.187 106 D CA 0.000 54.008 54.000 0.013 0.000 0.875 106 D CB 0.788 41.604 40.800 0.027 0.000 1.136 106 D HN 0.156 nan 8.370 nan 0.000 0.469 107 K N 2.766 123.150 120.400 -0.028 0.000 2.097 107 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 107 K C 2.064 178.645 176.600 -0.033 0.000 1.049 107 K CA 2.050 58.309 56.287 -0.047 0.000 0.933 107 K CB -1.463 31.009 32.500 -0.046 0.000 0.717 107 K HN 0.682 nan 8.250 nan 0.000 0.442 108 E N 0.474 120.665 120.200 -0.016 0.000 2.107 108 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 108 E C 2.088 178.684 176.600 -0.007 0.000 0.982 108 E CA 1.238 57.632 56.400 -0.010 0.000 0.809 108 E CB -0.520 29.179 29.700 -0.003 0.000 0.756 108 E HN 0.330 nan 8.360 nan 0.000 0.459 109 L N 0.668 121.890 121.223 -0.002 0.000 2.046 109 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 109 L C 2.403 179.271 176.870 -0.003 0.000 1.077 109 L CA 2.226 57.069 54.840 0.004 0.000 0.747 109 L CB -0.345 41.723 42.059 0.015 0.000 0.896 109 L HN 0.281 nan 8.230 nan 0.000 0.432 110 K N -1.232 119.158 120.400 -0.017 0.000 2.057 110 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 110 K C 2.247 178.831 176.600 -0.026 0.000 1.049 110 K CA 1.396 57.666 56.287 -0.028 0.000 0.931 110 K CB -0.242 32.216 32.500 -0.069 0.000 0.714 110 K HN 0.187 nan 8.250 nan 0.000 0.440 111 R N 1.405 121.889 120.500 -0.027 0.000 2.070 111 R HA -0.164 4.175 4.340 -0.000 0.000 0.233 111 R C 2.255 178.549 176.300 -0.011 0.000 1.137 111 R CA 1.781 57.868 56.100 -0.021 0.000 0.945 111 R CB 0.028 30.316 30.300 -0.021 0.000 0.845 111 R HN -0.101 nan 8.270 nan 0.000 0.430 112 K N -0.083 120.313 120.400 -0.006 0.000 2.063 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 112 K C 2.132 178.734 176.600 0.002 0.000 1.048 112 K CA 1.232 57.519 56.287 -0.000 0.000 0.928 112 K CB -0.781 31.721 32.500 0.004 0.000 0.713 112 K HN 0.541 nan 8.250 nan 0.000 0.442 113 A N 1.238 124.060 122.820 0.003 0.000 1.898 113 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 113 A C 2.468 180.054 177.584 0.004 0.000 1.181 113 A CA 2.359 54.400 52.037 0.006 0.000 0.620 113 A CB -0.951 18.053 19.000 0.008 0.000 0.819 113 A HN 0.512 nan 8.150 nan 0.000 0.442 114 K N -1.475 118.924 120.400 -0.002 0.000 2.032 114 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 114 K C 2.410 179.009 176.600 -0.001 0.000 1.048 114 K CA 2.463 58.748 56.287 -0.003 0.000 0.927 114 K CB -1.777 30.718 32.500 -0.010 0.000 0.712 114 K HN 0.874 nan 8.250 nan 0.000 0.441 115 Q N 0.738 120.536 119.800 -0.002 0.000 2.291 115 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 115 Q C 2.154 178.155 176.000 0.001 0.000 0.976 115 Q CA 1.702 57.505 55.803 -0.001 0.000 0.875 115 Q CB -0.418 28.319 28.738 -0.002 0.000 0.927 115 Q HN 0.788 nan 8.270 nan 0.000 0.450 116 R N -1.487 119.015 120.500 0.003 0.000 2.393 116 R HA 0.360 4.700 4.340 -0.000 0.000 0.244 116 R C 1.088 177.392 176.300 0.006 0.000 0.920 116 R CA 0.269 56.372 56.100 0.005 0.000 1.076 116 R CB 0.464 30.768 30.300 0.007 0.000 1.119 116 R HN 0.591 nan 8.270 nan 0.000 0.524 117 G N 1.899 110.702 108.800 0.006 0.000 2.179 117 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 117 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 117 G C 0.129 175.036 174.900 0.012 0.000 1.010 117 G CA 0.004 45.109 45.100 0.008 0.000 0.736 117 G HN 0.280 nan 8.290 nan 0.000 0.513 118 I N 2.454 123.031 120.570 0.013 0.000 2.325 118 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 118 I C -1.350 174.776 176.117 0.015 0.000 1.019 118 I CA -2.273 59.037 61.300 0.017 0.000 1.302 118 I CB 1.190 39.201 38.000 0.018 0.000 1.401 118 I HN -0.058 nan 8.210 nan 0.000 0.485 119 P HA 0.164 nan 4.420 nan 0.000 0.271 119 P C -0.758 176.543 177.300 0.002 0.000 1.218 119 P CA -0.096 63.013 63.100 0.016 0.000 0.780 119 P CB 1.411 33.130 31.700 0.033 0.000 0.901 120 V N 1.496 121.413 119.914 0.006 0.000 2.735 120 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 120 V C 0.562 176.674 176.094 0.031 0.000 1.061 120 V CA -0.422 61.887 62.300 0.015 0.000 0.913 120 V CB 2.191 34.032 31.823 0.029 0.000 1.005 120 V HN 0.875 nan 8.190 nan 0.000 0.428 121 G N 2.163 110.979 108.800 0.027 0.000 2.574 121 G HA2 0.827 4.787 3.960 -0.000 0.000 0.299 121 G HA3 0.827 4.787 3.960 -0.000 0.000 0.299 121 G C -1.688 173.300 174.900 0.146 0.000 1.298 121 G CA -0.589 44.532 45.100 0.035 0.000 0.952 121 G HN 0.945 nan 8.290 nan 0.000 0.477 122 Y N -1.377 118.895 120.300 -0.046 0.000 2.705 122 Y HA 0.728 5.278 4.550 -0.000 0.000 0.332 122 Y C -1.177 174.699 175.900 -0.040 0.000 1.221 122 Y CA -1.705 56.372 58.100 -0.038 0.000 1.059 122 Y CB 1.191 39.627 38.460 -0.040 0.000 1.298 122 Y HN 0.455 nan 8.280 nan 0.000 0.459 123 L N 2.683 123.888 121.223 -0.031 0.000 2.305 123 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 123 L C -0.281 176.514 176.870 -0.126 0.000 1.085 123 L CA -0.432 54.322 54.840 -0.144 0.000 0.813 123 L CB 1.380 43.335 42.059 -0.173 0.000 1.157 123 L HN 0.681 nan 8.230 nan 0.000 0.436 124 K N 2.258 122.543 120.400 -0.192 0.000 2.375 124 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 124 K C -1.100 175.462 176.600 -0.064 0.000 0.942 124 K CA -0.674 55.555 56.287 -0.096 0.000 0.806 124 K CB 2.135 34.543 32.500 -0.154 0.000 1.227 124 K HN 0.503 nan 8.250 nan 0.000 0.430 125 E N 2.005 122.190 120.200 -0.025 0.000 2.151 125 E HA 0.133 4.483 4.350 -0.000 0.000 0.275 125 E C -1.600 175.001 176.600 0.000 0.000 0.936 125 E CA -0.653 55.738 56.400 -0.015 0.000 0.777 125 E CB 1.333 31.029 29.700 -0.007 0.000 1.108 125 E HN 0.494 nan 8.360 nan 0.000 0.401 126 D N 3.623 124.024 120.400 0.002 0.000 2.303 126 D HA 0.220 4.860 4.640 -0.000 0.000 0.236 126 D C -1.214 175.099 176.300 0.022 0.000 1.068 126 D CA -0.479 53.528 54.000 0.011 0.000 0.830 126 D CB 0.721 41.525 40.800 0.005 0.000 1.109 126 D HN 0.140 nan 8.370 nan 0.000 0.496 127 K N 3.375 123.792 120.400 0.030 0.000 2.307 127 K HA 0.465 4.785 4.320 -0.000 0.000 0.263 127 K C -0.428 176.206 176.600 0.055 0.000 0.973 127 K CA -0.859 55.453 56.287 0.042 0.000 0.846 127 K CB 1.496 34.017 32.500 0.034 0.000 1.100 127 K HN 0.411 nan 8.250 nan 0.000 0.438 128 R N 0.921 121.473 120.500 0.087 0.000 2.670 128 R HA 0.540 4.879 4.340 -0.000 0.000 0.289 128 R C -1.005 175.404 176.300 0.181 0.000 0.965 128 R CA -0.943 55.226 56.100 0.115 0.000 0.899 128 R CB 1.147 31.509 30.300 0.105 0.000 1.173 128 R HN 0.135 nan 8.270 nan 0.000 0.456 129 V N 4.091 124.087 119.914 0.136 0.000 2.398 129 V HA 0.534 4.653 4.120 -0.000 0.000 0.286 129 V C -0.555 175.631 176.094 0.154 0.000 1.026 129 V CA -0.491 61.857 62.300 0.080 0.000 0.868 129 V CB 0.704 32.533 31.823 0.011 0.000 0.982 129 V HN 0.747 nan 8.190 nan 0.000 0.443 130 F N 2.966 122.914 119.950 -0.003 0.000 2.626 130 F HA 0.840 5.367 4.527 -0.000 0.000 0.311 130 F C -0.749 175.049 175.800 -0.003 0.000 1.088 130 F CA -1.422 56.577 58.000 -0.003 0.000 0.949 130 F CB 1.438 40.436 39.000 -0.004 0.000 1.322 130 F HN 0.139 nan 8.300 nan 0.000 0.461 131 V N 2.000 121.979 119.914 0.108 0.000 2.470 131 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 131 V C -0.284 175.866 176.094 0.094 0.000 1.040 131 V CA 0.010 62.320 62.300 0.016 0.000 1.008 131 V CB 0.693 32.547 31.823 0.052 0.000 0.990 131 V HN 0.748 nan 8.190 nan 0.000 0.477 132 E N 4.355 124.522 120.200 -0.054 0.000 2.134 132 E HA 0.402 4.751 4.350 -0.000 0.000 0.278 132 E C 0.145 176.763 176.600 0.031 0.000 0.959 132 E CA -0.246 56.178 56.400 0.039 0.000 0.783 132 E CB 1.219 30.878 29.700 -0.068 0.000 1.095 132 E HN 0.582 nan 8.360 nan 0.000 0.399 133 L N 4.069 125.329 121.223 0.061 0.000 2.640 133 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 133 L C 0.333 177.223 176.870 0.032 0.000 1.123 133 L CA -0.041 54.820 54.840 0.036 0.000 0.900 133 L CB -0.172 41.909 42.059 0.036 0.000 1.146 133 L HN 0.436 nan 8.230 nan 0.000 0.484 134 L N 0.000 121.249 121.223 0.044 0.000 2.949 134 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 134 L CA 0.000 54.861 54.840 0.034 0.000 0.813 134 L CB 0.000 42.086 42.059 0.044 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502