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 2zkr_1_j DATA FIRST_RESID 6 DATA SEQUENCE LVLDGRGHLL GRLAAIVAKQ VLLGRKVVVV RCEGINISGN FYRNKLNYLA DATA SEQUENCE FLRKRMNTNP SRGPYDFRAP SRIFWRTVRG MLPHKTKRGQ AALDRLKVFD DATA SEQUENCE GIPPPYDKKK RMVVPAALKV VRLKPTRKFA YLGRLA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.799 176.870 -0.118 0.000 1.165 6 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 6 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 7 V N 0.627 120.461 119.914 -0.135 0.000 2.417 7 V HA 0.651 4.771 4.120 0.000 0.000 0.291 7 V C -0.781 175.261 176.094 -0.087 0.000 1.024 7 V CA -0.611 61.589 62.300 -0.167 0.000 0.861 7 V CB 1.996 33.670 31.823 -0.248 0.000 0.985 7 V HN 0.596 nan 8.190 nan 0.000 0.436 8 L N 3.596 124.782 121.223 -0.061 0.000 2.325 8 L HA 0.701 5.041 4.340 0.000 0.000 0.278 8 L C -0.875 175.974 176.870 -0.034 0.000 1.023 8 L CA 0.197 55.027 54.840 -0.016 0.000 0.811 8 L CB 1.763 43.833 42.059 0.017 0.000 1.249 8 L HN 0.941 nan 8.230 nan 0.000 0.431 9 D N 2.480 122.869 120.400 -0.018 0.000 2.412 9 D HA 0.334 4.974 4.640 0.000 0.000 0.224 9 D C 0.953 177.135 176.300 -0.196 0.000 1.093 9 D CA -0.147 53.794 54.000 -0.098 0.000 0.850 9 D CB 1.844 42.577 40.800 -0.112 0.000 1.046 9 D HN 0.785 nan 8.370 nan 0.000 0.507 10 G N 3.668 112.356 108.800 -0.188 0.000 2.484 10 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 10 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 10 G C 1.018 175.744 174.900 -0.289 0.000 1.130 10 G CA -0.159 44.833 45.100 -0.181 0.000 0.784 10 G HN 0.495 nan 8.290 nan 0.000 0.543 11 R N 0.713 121.026 120.500 -0.311 0.000 2.485 11 R HA 0.213 4.553 4.340 0.000 0.000 0.304 11 R C 1.341 177.464 176.300 -0.296 0.000 0.934 11 R CA 0.889 56.855 56.100 -0.223 0.000 1.102 11 R CB -0.402 29.799 30.300 -0.166 0.000 0.906 11 R HN 0.367 nan 8.270 nan 0.000 0.407 12 G N 3.221 111.958 108.800 -0.106 0.000 2.179 12 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 12 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 12 G C -0.322 174.607 174.900 0.048 0.000 1.010 12 G CA 0.560 45.621 45.100 -0.066 0.000 0.736 12 G HN 0.854 nan 8.290 nan 0.000 0.513 13 H N -1.491 117.559 119.070 -0.033 0.000 2.529 13 H HA 0.546 5.102 4.556 0.000 0.000 0.348 13 H C 0.001 175.331 175.328 0.003 0.000 1.152 13 H CA -1.490 54.548 56.048 -0.016 0.000 1.202 13 H CB 1.270 31.038 29.762 0.010 0.000 1.562 13 H HN 0.064 nan 8.280 nan 0.000 0.515 14 L N 2.980 124.276 121.223 0.121 0.000 2.410 14 L HA -0.082 4.258 4.340 0.000 0.000 0.273 14 L C 0.908 177.855 176.870 0.128 0.000 1.144 14 L CA 0.201 55.086 54.840 0.075 0.000 0.863 14 L CB 0.119 42.195 42.059 0.027 0.000 1.140 14 L HN 0.572 nan 8.230 nan 0.000 0.463 15 L N 3.027 124.333 121.223 0.139 0.000 2.017 15 L HA -0.106 4.234 4.340 0.000 0.000 0.208 15 L C 2.305 179.196 176.870 0.034 0.000 1.073 15 L CA 2.160 57.126 54.840 0.209 0.000 0.745 15 L CB -1.115 40.993 42.059 0.082 0.000 0.894 15 L HN 0.886 nan 8.230 nan 0.000 0.432 16 G N -1.079 107.709 108.800 -0.020 0.000 2.418 16 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 16 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 16 G C 1.763 176.656 174.900 -0.012 0.000 1.158 16 G CA 0.323 45.394 45.100 -0.049 0.000 0.771 16 G HN 0.147 nan 8.290 nan 0.000 0.545 17 R N 0.047 120.557 120.500 0.017 0.000 2.075 17 R HA 0.087 4.427 4.340 0.000 0.000 0.232 17 R C 2.516 178.839 176.300 0.039 0.000 1.126 17 R CA 0.645 56.754 56.100 0.014 0.000 0.963 17 R CB -1.358 28.940 30.300 -0.004 0.000 0.858 17 R HN 0.472 nan 8.270 nan 0.000 0.435 18 L N 0.491 121.774 121.223 0.100 0.000 2.056 18 L HA -0.090 4.250 4.340 0.000 0.000 0.207 18 L C 2.197 179.182 176.870 0.191 0.000 1.078 18 L CA 1.589 56.533 54.840 0.172 0.000 0.749 18 L CB -0.397 41.854 42.059 0.320 0.000 0.901 18 L HN 0.169 nan 8.230 nan 0.000 0.433 19 A N -0.028 122.875 122.820 0.138 0.000 1.908 19 A HA -0.196 4.124 4.320 0.000 0.000 0.218 19 A C 2.439 180.045 177.584 0.037 0.000 1.181 19 A CA 1.739 53.795 52.037 0.033 0.000 0.627 19 A CB -0.911 17.954 19.000 -0.224 0.000 0.818 19 A HN 0.599 nan 8.150 nan 0.000 0.445 20 A N -0.464 122.368 122.820 0.020 0.000 1.902 20 A HA -0.087 4.233 4.320 0.000 0.000 0.217 20 A C 2.108 179.711 177.584 0.031 0.000 1.181 20 A CA 1.740 53.787 52.037 0.017 0.000 0.623 20 A CB -0.547 18.458 19.000 0.008 0.000 0.818 20 A HN 0.587 nan 8.150 nan 0.000 0.443 21 I N -0.371 120.223 120.570 0.040 0.000 2.252 21 I HA -0.139 4.031 4.170 0.000 0.000 0.245 21 I C 2.233 178.380 176.117 0.050 0.000 1.102 21 I CA 1.220 62.542 61.300 0.036 0.000 1.385 21 I CB -0.123 37.895 38.000 0.029 0.000 1.064 21 I HN 0.101 nan 8.210 nan 0.000 0.414 22 V N 1.064 121.026 119.914 0.079 0.000 2.407 22 V HA -0.266 3.854 4.120 0.000 0.000 0.248 22 V C 2.708 178.848 176.094 0.076 0.000 1.055 22 V CA 1.718 64.072 62.300 0.089 0.000 1.049 22 V CB -1.506 30.403 31.823 0.143 0.000 0.662 22 V HN 0.549 nan 8.190 nan 0.000 0.455 23 A N 1.308 124.170 122.820 0.070 0.000 1.902 23 A HA -0.245 4.075 4.320 0.000 0.000 0.217 23 A C 2.284 179.897 177.584 0.048 0.000 1.181 23 A CA 2.097 54.170 52.037 0.061 0.000 0.623 23 A CB -0.454 18.575 19.000 0.049 0.000 0.818 23 A HN 0.733 nan 8.150 nan 0.000 0.443 24 K N -0.408 120.015 120.400 0.038 0.000 2.097 24 K HA -0.209 4.111 4.320 0.000 0.000 0.206 24 K C 2.127 178.744 176.600 0.028 0.000 1.049 24 K CA 1.624 57.928 56.287 0.029 0.000 0.933 24 K CB -0.393 32.119 32.500 0.021 0.000 0.717 24 K HN 0.542 nan 8.250 nan 0.000 0.442 25 Q N 1.070 120.888 119.800 0.031 0.000 2.079 25 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 25 Q C 2.182 178.200 176.000 0.030 0.000 0.974 25 Q CA 1.343 57.162 55.803 0.027 0.000 0.840 25 Q CB 0.035 28.788 28.738 0.026 0.000 0.898 25 Q HN 0.302 nan 8.270 nan 0.000 0.430 26 V N 0.576 120.514 119.914 0.041 0.000 2.427 26 V HA -0.210 3.910 4.120 0.000 0.000 0.248 26 V C 2.027 178.145 176.094 0.040 0.000 1.051 26 V CA 1.367 63.694 62.300 0.045 0.000 1.048 26 V CB -0.273 31.587 31.823 0.061 0.000 0.666 26 V HN 0.421 nan 8.190 nan 0.000 0.456 27 L N -0.648 120.598 121.223 0.038 0.000 2.131 27 L HA -0.171 4.169 4.340 0.000 0.000 0.210 27 L C 2.427 179.312 176.870 0.025 0.000 1.092 27 L CA 1.505 56.365 54.840 0.032 0.000 0.759 27 L CB -0.527 41.550 42.059 0.029 0.000 0.903 27 L HN 0.328 nan 8.230 nan 0.000 0.435 28 L N -0.379 120.858 121.223 0.023 0.000 2.191 28 L HA -0.094 4.246 4.340 0.000 0.000 0.212 28 L C 1.547 178.427 176.870 0.018 0.000 1.103 28 L CA 1.118 55.968 54.840 0.018 0.000 0.769 28 L CB -0.566 41.502 42.059 0.015 0.000 0.908 28 L HN 0.577 nan 8.230 nan 0.000 0.438 29 G N -0.846 107.967 108.800 0.022 0.000 2.159 29 G HA2 -0.157 3.803 3.960 0.000 0.000 0.170 29 G HA3 -0.157 3.803 3.960 0.000 0.000 0.170 29 G C 0.045 174.956 174.900 0.018 0.000 1.007 29 G CA -0.666 44.447 45.100 0.021 0.000 0.672 29 G HN 0.061 nan 8.290 nan 0.000 0.507 30 R N 0.470 120.981 120.500 0.018 0.000 2.410 30 R HA 0.466 4.806 4.340 0.000 0.000 0.288 30 R C 0.202 176.511 176.300 0.016 0.000 1.051 30 R CA -0.576 55.532 56.100 0.013 0.000 1.021 30 R CB 1.248 31.554 30.300 0.009 0.000 1.032 30 R HN 0.340 nan 8.270 nan 0.000 0.481 31 K N 1.969 122.375 120.400 0.009 0.000 2.248 31 K HA 0.308 4.628 4.320 0.000 0.000 0.281 31 K C -0.968 175.631 176.600 -0.003 0.000 1.054 31 K CA -0.405 55.889 56.287 0.011 0.000 0.903 31 K CB 0.885 33.391 32.500 0.010 0.000 1.077 31 K HN 0.230 nan 8.250 nan 0.000 0.474 32 V N 4.408 124.326 119.914 0.008 0.000 2.680 32 V HA 0.401 4.521 4.120 0.000 0.000 0.309 32 V C -0.952 175.143 176.094 0.000 0.000 1.052 32 V CA -1.021 61.275 62.300 -0.005 0.000 0.908 32 V CB 1.771 33.604 31.823 0.016 0.000 1.001 32 V HN 0.577 nan 8.190 nan 0.000 0.431 33 V N 5.525 125.416 119.914 -0.038 0.000 2.444 33 V HA 0.605 4.725 4.120 0.000 0.000 0.294 33 V C -0.575 175.519 176.094 0.000 0.000 1.022 33 V CA -0.270 62.040 62.300 0.016 0.000 0.850 33 V CB 2.025 33.806 31.823 -0.070 0.000 0.992 33 V HN 0.657 nan 8.190 nan 0.000 0.426 34 V N 7.484 127.414 119.914 0.027 0.000 2.439 34 V HA 0.544 4.664 4.120 0.000 0.000 0.282 34 V C 0.040 176.127 176.094 -0.011 0.000 1.039 34 V CA -0.274 61.982 62.300 -0.074 0.000 0.913 34 V CB 1.593 33.261 31.823 -0.259 0.000 0.983 34 V HN 0.680 nan 8.190 nan 0.000 0.460 35 V N 5.011 124.899 119.914 -0.043 0.000 2.919 35 V HA 0.621 4.741 4.120 0.000 0.000 0.316 35 V C 0.557 176.620 176.094 -0.053 0.000 1.077 35 V CA -1.016 61.294 62.300 0.016 0.000 0.977 35 V CB 1.615 33.448 31.823 0.016 0.000 1.039 35 V HN 0.935 nan 8.190 nan 0.000 0.441 36 R N 1.268 121.760 120.500 -0.012 0.000 3.267 36 R HA -0.204 4.136 4.340 0.000 0.000 0.254 36 R C 1.040 177.302 176.300 -0.063 0.000 0.993 36 R CA 0.681 56.764 56.100 -0.029 0.000 0.670 36 R CB -1.664 28.609 30.300 -0.046 0.000 1.125 36 R HN 0.941 nan 8.270 nan 0.000 0.434 37 C N 0.840 120.095 119.300 -0.076 0.000 2.422 37 C HA -0.091 4.369 4.460 0.000 0.000 0.279 37 C C 2.642 177.631 174.990 -0.002 0.000 1.305 37 C CA 1.180 60.126 59.018 -0.120 0.000 1.757 37 C CB -0.532 27.136 27.740 -0.121 0.000 1.962 37 C HN 0.814 nan 8.230 nan 0.000 0.499 38 E N 0.732 120.952 120.200 0.032 0.000 2.160 38 E HA -0.100 4.250 4.350 0.000 0.000 0.195 38 E C 2.186 178.854 176.600 0.113 0.000 0.991 38 E CA 1.869 58.314 56.400 0.075 0.000 0.810 38 E CB -1.173 28.562 29.700 0.059 0.000 0.742 38 E HN 0.660 nan 8.360 nan 0.000 0.466 39 G N 1.855 110.704 108.800 0.081 0.000 2.448 39 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 39 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 39 G C 1.074 176.063 174.900 0.148 0.000 1.135 39 G CA 0.127 45.300 45.100 0.122 0.000 0.784 39 G HN 0.337 nan 8.290 nan 0.000 0.543 40 I N 0.871 121.490 120.570 0.083 0.000 2.872 40 I HA 0.073 4.243 4.170 0.000 0.000 0.291 40 I C -0.519 175.650 176.117 0.087 0.000 1.216 40 I CA -0.261 61.089 61.300 0.083 0.000 1.424 40 I CB 0.576 38.646 38.000 0.116 0.000 1.351 40 I HN 0.033 nan 8.210 nan 0.000 0.592 41 N N 6.506 125.221 118.700 0.026 0.000 2.292 41 N HA 0.648 5.388 4.740 0.000 0.000 0.303 41 N C -1.393 174.107 175.510 -0.017 0.000 1.140 41 N CA -0.494 52.509 53.050 -0.077 0.000 0.788 41 N CB 1.932 40.263 38.487 -0.261 0.000 1.361 41 N HN 0.370 nan 8.380 nan 0.000 0.489 42 I N 0.546 121.109 120.570 -0.011 0.000 2.498 42 I HA 0.360 4.530 4.170 0.000 0.000 0.290 42 I C 0.017 176.169 176.117 0.058 0.000 1.032 42 I CA -0.694 60.610 61.300 0.007 0.000 1.073 42 I CB 1.847 39.825 38.000 -0.036 0.000 1.251 42 I HN 0.591 nan 8.210 nan 0.000 0.426 43 S N 3.942 119.681 115.700 0.065 0.000 2.713 43 S HA 0.949 5.419 4.470 0.000 0.000 0.277 43 S C 0.192 174.838 174.600 0.077 0.000 1.168 43 S CA 0.044 58.309 58.200 0.108 0.000 0.994 43 S CB 1.748 65.005 63.200 0.095 0.000 1.054 43 S HN 1.309 nan 8.310 nan 0.000 0.555 44 G N 0.405 109.257 108.800 0.086 0.000 2.541 44 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 44 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 44 G C -1.352 173.598 174.900 0.083 0.000 1.286 44 G CA -0.995 44.147 45.100 0.069 0.000 0.894 44 G HN 0.841 nan 8.290 nan 0.000 0.575 45 N N -0.283 118.474 118.700 0.094 0.000 2.497 45 N HA 0.322 5.062 4.740 0.000 0.000 0.268 45 N C 1.018 176.621 175.510 0.153 0.000 1.171 45 N CA -0.410 52.734 53.050 0.157 0.000 0.948 45 N CB 0.730 39.331 38.487 0.189 0.000 1.069 45 N HN 0.498 nan 8.380 nan 0.000 0.460 46 F N 2.245 122.224 119.950 0.049 0.000 2.171 46 F HA -0.189 4.338 4.527 0.000 0.000 0.300 46 F C 1.307 177.091 175.800 -0.026 0.000 1.090 46 F CA 1.397 59.373 58.000 -0.041 0.000 1.293 46 F CB -0.050 38.849 39.000 -0.168 0.000 1.013 46 F HN 0.532 nan 8.300 nan 0.000 0.486 47 Y N 0.013 120.411 120.300 0.162 0.000 2.097 47 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 47 Y C 2.758 178.660 175.900 0.003 0.000 1.152 47 Y CA 2.107 60.267 58.100 0.099 0.000 1.136 47 Y CB -0.880 37.623 38.460 0.071 0.000 0.975 47 Y HN -0.031 nan 8.280 nan 0.000 0.498 48 R N 0.637 121.244 120.500 0.178 0.000 2.075 48 R HA -0.174 4.166 4.340 0.000 0.000 0.232 48 R C 2.239 178.549 176.300 0.017 0.000 1.126 48 R CA 1.479 57.629 56.100 0.083 0.000 0.963 48 R CB -0.417 29.924 30.300 0.067 0.000 0.858 48 R HN 0.314 nan 8.270 nan 0.000 0.435 49 N N 1.327 119.989 118.700 -0.062 0.000 2.120 49 N HA -0.221 4.519 4.740 0.000 0.000 0.188 49 N C 1.445 176.891 175.510 -0.107 0.000 1.024 49 N CA 2.063 55.056 53.050 -0.096 0.000 0.852 49 N CB -0.037 38.301 38.487 -0.247 0.000 1.003 49 N HN 0.323 nan 8.380 nan 0.000 0.424 50 K N 1.150 121.386 120.400 -0.273 0.000 2.097 50 K HA -0.057 4.263 4.320 0.000 0.000 0.206 50 K C 2.270 178.877 176.600 0.011 0.000 1.049 50 K CA 1.125 57.311 56.287 -0.168 0.000 0.933 50 K CB -0.850 31.567 32.500 -0.138 0.000 0.717 50 K HN 0.229 nan 8.250 nan 0.000 0.442 51 L N 0.766 122.007 121.223 0.030 0.000 2.046 51 L HA -0.165 4.175 4.340 0.000 0.000 0.208 51 L C 1.853 178.739 176.870 0.026 0.000 1.077 51 L CA 1.445 56.315 54.840 0.050 0.000 0.747 51 L CB -0.758 41.332 42.059 0.051 0.000 0.896 51 L HN 0.315 nan 8.230 nan 0.000 0.432 52 N N -1.264 117.456 118.700 0.033 0.000 2.166 52 N HA -0.123 4.617 4.740 0.000 0.000 0.186 52 N C 0.805 176.256 175.510 -0.097 0.000 1.019 52 N CA 1.257 54.295 53.050 -0.019 0.000 0.856 52 N CB -0.078 38.434 38.487 0.041 0.000 0.993 52 N HN 0.292 nan 8.380 nan 0.000 0.426 53 Y N -0.561 119.706 120.300 -0.054 0.000 3.303 53 Y HA 0.419 4.969 4.550 0.000 0.000 0.326 53 Y C 0.068 175.926 175.900 -0.070 0.000 1.476 53 Y CA -0.947 57.119 58.100 -0.056 0.000 0.816 53 Y CB -0.465 37.991 38.460 -0.005 0.000 1.213 53 Y HN -0.189 nan 8.280 nan 0.000 0.806 54 L N 0.824 122.186 121.223 0.232 0.000 2.371 54 L HA 0.652 4.992 4.340 0.000 0.000 0.272 54 L C -0.276 176.652 176.870 0.096 0.000 1.124 54 L CA 0.307 55.204 54.840 0.095 0.000 0.816 54 L CB 0.294 42.408 42.059 0.092 0.000 1.129 54 L HN 0.680 nan 8.230 nan 0.000 0.448 55 A N 3.506 126.373 122.820 0.080 0.000 2.645 55 A HA 0.142 4.462 4.320 0.000 0.000 0.291 55 A C 0.026 177.689 177.584 0.131 0.000 1.030 55 A CA 0.041 52.155 52.037 0.129 0.000 0.566 55 A CB -0.953 18.125 19.000 0.131 0.000 1.527 55 A HN 0.709 nan 8.150 nan 0.000 0.684 56 F N 0.053 120.046 119.950 0.071 0.000 2.069 56 F HA 0.174 4.701 4.527 0.000 0.000 0.298 56 F C 0.720 176.542 175.800 0.037 0.000 1.113 56 F CA 2.374 60.407 58.000 0.054 0.000 1.214 56 F CB 0.123 39.158 39.000 0.060 0.000 0.978 56 F HN 0.444 nan 8.300 nan 0.000 0.474 57 L N 1.189 122.613 121.223 0.336 0.000 2.349 57 L HA 0.487 4.827 4.340 0.000 0.000 0.278 57 L C -1.227 175.699 176.870 0.094 0.000 0.996 57 L CA -0.987 53.962 54.840 0.182 0.000 0.825 57 L CB 1.077 43.285 42.059 0.247 0.000 1.243 57 L HN -0.066 nan 8.230 nan 0.000 0.412 58 R N 3.671 124.184 120.500 0.021 0.000 2.239 58 R HA 0.213 4.553 4.340 0.000 0.000 0.332 58 R C 0.755 177.032 176.300 -0.040 0.000 0.988 58 R CA -0.583 55.511 56.100 -0.009 0.000 0.859 58 R CB 1.128 31.401 30.300 -0.045 0.000 1.148 58 R HN 0.591 nan 8.270 nan 0.000 0.482 59 K N 1.628 122.004 120.400 -0.041 0.000 2.057 59 K HA -0.169 4.151 4.320 0.000 0.000 0.206 59 K C 1.607 178.144 176.600 -0.105 0.000 1.050 59 K CA 0.961 57.213 56.287 -0.058 0.000 0.935 59 K CB 0.043 32.510 32.500 -0.055 0.000 0.715 59 K HN 0.140 nan 8.250 nan 0.000 0.439 60 R N 0.715 121.119 120.500 -0.160 0.000 2.081 60 R HA -0.029 4.311 4.340 0.000 0.000 0.235 60 R C 2.288 178.449 176.300 -0.231 0.000 1.131 60 R CA 1.708 57.668 56.100 -0.233 0.000 0.960 60 R CB -0.479 29.600 30.300 -0.367 0.000 0.856 60 R HN 0.384 nan 8.270 nan 0.000 0.436 61 M N 0.130 119.608 119.600 -0.203 0.000 2.175 61 M HA -0.033 4.447 4.480 0.000 0.000 0.264 61 M C 1.228 177.451 176.300 -0.128 0.000 1.063 61 M CA 1.878 57.066 55.300 -0.186 0.000 1.119 61 M CB -0.277 32.237 32.600 -0.142 0.000 1.377 61 M HN 0.232 nan 8.290 nan 0.000 0.415 62 N N -0.640 118.002 118.700 -0.096 0.000 2.188 62 N HA -0.070 4.670 4.740 0.000 0.000 0.184 62 N C 0.041 175.511 175.510 -0.067 0.000 1.018 62 N CA 1.254 54.263 53.050 -0.068 0.000 0.858 62 N CB -0.419 38.041 38.487 -0.046 0.000 0.989 62 N HN 0.539 nan 8.380 nan 0.000 0.426 63 T N -0.892 113.613 114.554 -0.081 0.000 2.902 63 T HA 0.049 4.399 4.350 0.000 0.000 0.301 63 T C -0.188 174.472 174.700 -0.066 0.000 1.012 63 T CA -0.310 61.748 62.100 -0.070 0.000 1.151 63 T CB 0.646 69.466 68.868 -0.081 0.000 0.946 63 T HN 0.176 nan 8.240 nan 0.000 0.542 64 N N 3.762 122.435 118.700 -0.045 0.000 2.594 64 N HA 0.392 5.132 4.740 0.000 0.000 0.280 64 N C -2.799 172.697 175.510 -0.024 0.000 1.156 64 N CA -1.145 51.885 53.050 -0.034 0.000 0.831 64 N CB 1.341 39.812 38.487 -0.027 0.000 1.379 64 N HN 0.527 nan 8.380 nan 0.000 0.536 65 P HA 0.268 nan 4.420 nan 0.000 0.284 65 P C 0.456 177.750 177.300 -0.010 0.000 1.287 65 P CA -0.534 62.556 63.100 -0.016 0.000 0.824 65 P CB 1.303 32.992 31.700 -0.017 0.000 1.180 66 S N -0.426 115.269 115.700 -0.008 0.000 2.423 66 S HA -0.167 4.303 4.470 0.000 0.000 0.231 66 S C 1.951 176.549 174.600 -0.003 0.000 1.014 66 S CA 0.668 58.865 58.200 -0.005 0.000 0.965 66 S CB -0.587 62.611 63.200 -0.005 0.000 0.785 66 S HN 0.470 nan 8.310 nan 0.000 0.495 67 R N 2.360 122.858 120.500 -0.004 0.000 2.083 67 R HA 0.090 4.430 4.340 0.000 0.000 0.237 67 R C 0.672 176.974 176.300 0.003 0.000 1.137 67 R CA 1.310 57.409 56.100 -0.001 0.000 0.951 67 R CB -0.578 29.721 30.300 -0.002 0.000 0.851 67 R HN 0.606 nan 8.270 nan 0.000 0.434 68 G N -0.345 108.457 108.800 0.002 0.000 2.621 68 G HA2 -0.014 3.946 3.960 0.000 0.000 0.355 68 G HA3 -0.014 3.946 3.960 0.000 0.000 0.355 68 G C -2.472 172.435 174.900 0.013 0.000 1.509 68 G CA -0.519 44.589 45.100 0.014 0.000 1.000 68 G HN 0.110 nan 8.290 nan 0.000 0.646 69 P HA 0.055 nan 4.420 nan 0.000 0.245 69 P C 0.515 177.798 177.300 -0.029 0.000 1.206 69 P CA -0.026 63.062 63.100 -0.021 0.000 0.781 69 P CB 0.142 31.822 31.700 -0.033 0.000 0.994 70 Y N 2.829 123.083 120.300 -0.076 0.000 2.849 70 Y HA 0.064 4.614 4.550 0.000 0.000 0.362 70 Y C -0.206 175.615 175.900 -0.131 0.000 1.320 70 Y CA 0.102 58.153 58.100 -0.082 0.000 1.678 70 Y CB -0.630 37.798 38.460 -0.052 0.000 1.220 70 Y HN -0.132 nan 8.280 nan 0.000 0.518 71 D N 6.615 126.540 120.400 -0.791 0.000 2.505 71 D HA 0.219 4.859 4.640 0.000 0.000 0.249 71 D C -0.933 174.690 176.300 -1.129 0.000 1.082 71 D CA -0.713 52.683 54.000 -1.007 0.000 0.839 71 D CB 0.446 40.774 40.800 -0.787 0.000 1.317 71 D HN 0.269 nan 8.370 nan 0.000 0.497 72 F N 1.592 121.192 119.950 -0.583 0.000 2.506 72 F HA 0.415 4.942 4.527 0.000 0.000 0.351 72 F C 1.300 177.038 175.800 -0.104 0.000 1.136 72 F CA -0.361 57.453 58.000 -0.309 0.000 1.298 72 F CB 0.606 39.544 39.000 -0.104 0.000 1.145 72 F HN 0.283 nan 8.300 nan 0.000 0.593 73 R N 1.442 122.022 120.500 0.134 0.000 2.243 73 R HA 0.407 4.747 4.340 0.000 0.000 0.193 73 R C 0.464 176.875 176.300 0.185 0.000 0.933 73 R CA 0.251 56.419 56.100 0.113 0.000 1.105 73 R CB 0.006 30.338 30.300 0.053 0.000 1.169 73 R HN 0.753 nan 8.270 nan 0.000 0.599 74 A N 2.752 125.686 122.820 0.191 0.000 2.351 74 A HA 0.219 4.539 4.320 0.000 0.000 0.257 74 A C -1.727 175.966 177.584 0.181 0.000 1.087 74 A CA -1.281 50.854 52.037 0.163 0.000 0.798 74 A CB 0.066 19.150 19.000 0.140 0.000 1.033 74 A HN 0.010 nan 8.150 nan 0.000 0.488 75 P HA -0.214 nan 4.420 nan 0.000 0.219 75 P C 1.499 178.884 177.300 0.142 0.000 1.146 75 P CA 2.051 65.234 63.100 0.138 0.000 0.808 75 P CB -0.112 31.654 31.700 0.109 0.000 0.779 76 S N 2.201 117.972 115.700 0.119 0.000 2.354 76 S HA -0.225 4.245 4.470 0.000 0.000 0.219 76 S C 2.193 176.904 174.600 0.185 0.000 1.035 76 S CA 1.354 59.608 58.200 0.090 0.000 1.037 76 S CB -1.360 61.864 63.200 0.040 0.000 0.956 76 S HN 0.268 nan 8.310 nan 0.000 0.428 77 R N 0.507 121.160 120.500 0.254 0.000 2.115 77 R HA 0.177 4.517 4.340 0.000 0.000 0.226 77 R C 2.322 178.620 176.300 -0.003 0.000 1.100 77 R CA 0.915 57.212 56.100 0.328 0.000 0.980 77 R CB -0.747 29.814 30.300 0.434 0.000 0.875 77 R HN 0.402 nan 8.270 nan 0.000 0.445 78 I N 1.257 121.804 120.570 -0.038 0.000 2.226 78 I HA -0.229 3.941 4.170 0.000 0.000 0.245 78 I C 1.846 177.704 176.117 -0.432 0.000 1.100 78 I CA 1.389 62.381 61.300 -0.512 0.000 1.374 78 I CB -0.598 37.450 38.000 0.080 0.000 1.057 78 I HN 0.131 nan 8.210 nan 0.000 0.413 79 F N 0.186 120.040 119.950 -0.160 0.000 2.146 79 F HA -0.256 4.271 4.527 0.000 0.000 0.298 79 F C 2.321 178.115 175.800 -0.011 0.000 1.096 79 F CA 1.804 59.760 58.000 -0.074 0.000 1.275 79 F CB -0.586 38.408 39.000 -0.010 0.000 1.008 79 F HN 0.229 nan 8.300 nan 0.000 0.480 80 W N 1.663 122.974 121.300 0.017 0.000 2.358 80 W HA -0.157 4.503 4.660 0.000 0.000 0.303 80 W C 2.229 178.652 176.519 -0.160 0.000 1.208 80 W CA 1.428 58.763 57.345 -0.018 0.000 1.274 80 W CB -0.640 28.809 29.460 -0.018 0.000 1.138 80 W HN -0.146 nan 8.180 nan 0.000 0.515 81 R N -0.660 119.668 120.500 -0.287 0.000 2.115 81 R HA -0.098 4.242 4.340 0.000 0.000 0.230 81 R C 2.262 178.364 176.300 -0.330 0.000 1.111 81 R CA 1.730 57.557 56.100 -0.454 0.000 0.976 81 R CB -1.604 28.276 30.300 -0.701 0.000 0.870 81 R HN 0.174 nan 8.270 nan 0.000 0.445 82 T N 1.103 115.434 114.554 -0.372 0.000 2.788 82 T HA -0.086 4.264 4.350 0.000 0.000 0.268 82 T C 1.912 176.472 174.700 -0.234 0.000 1.044 82 T CA 1.555 63.471 62.100 -0.307 0.000 1.139 82 T CB -0.129 68.469 68.868 -0.451 0.000 0.867 82 T HN 0.198 nan 8.240 nan 0.000 0.454 83 V N -0.008 119.790 119.914 -0.193 0.000 2.453 83 V HA 0.053 4.173 4.120 0.000 0.000 0.247 83 V C 2.460 178.547 176.094 -0.011 0.000 1.048 83 V CA 1.941 64.209 62.300 -0.055 0.000 1.049 83 V CB -0.886 30.991 31.823 0.090 0.000 0.672 83 V HN 0.372 nan 8.190 nan 0.000 0.457 84 R N 1.196 121.664 120.500 -0.053 0.000 2.096 84 R HA -0.056 4.284 4.340 0.000 0.000 0.235 84 R C 2.335 178.617 176.300 -0.031 0.000 1.127 84 R CA 1.713 57.764 56.100 -0.080 0.000 0.968 84 R CB -0.932 29.194 30.300 -0.291 0.000 0.861 84 R HN 0.614 nan 8.270 nan 0.000 0.440 85 G N 0.549 109.316 108.800 -0.054 0.000 2.432 85 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 85 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 85 G C 1.349 176.272 174.900 0.038 0.000 1.135 85 G CA 0.514 45.614 45.100 0.001 0.000 0.767 85 G HN 0.193 nan 8.290 nan 0.000 0.550 86 M N -0.231 119.381 119.600 0.019 0.000 2.319 86 M HA 0.264 4.744 4.480 0.000 0.000 0.265 86 M C 0.802 177.133 176.300 0.053 0.000 1.068 86 M CA 0.692 56.008 55.300 0.026 0.000 1.118 86 M CB -0.581 32.027 32.600 0.013 0.000 1.395 86 M HN 0.042 nan 8.290 nan 0.000 0.435 87 L N 0.035 121.312 121.223 0.089 0.000 2.342 87 L HA 0.377 4.717 4.340 0.000 0.000 0.271 87 L C -2.176 174.767 176.870 0.123 0.000 1.008 87 L CA -2.005 52.892 54.840 0.095 0.000 0.818 87 L CB 1.669 43.790 42.059 0.103 0.000 1.296 87 L HN -0.233 nan 8.230 nan 0.000 0.427 88 P HA 0.054 nan 4.420 nan 0.000 0.268 88 P C 0.212 177.485 177.300 -0.044 0.000 1.485 88 P CA -0.083 62.990 63.100 -0.045 0.000 1.102 88 P CB -0.065 31.606 31.700 -0.049 0.000 1.501 89 H N 3.123 122.198 119.070 0.008 0.000 2.462 89 H HA -0.004 4.552 4.556 0.000 0.000 0.292 89 H C 0.879 176.213 175.328 0.009 0.000 1.049 89 H CA 0.937 56.992 56.048 0.011 0.000 1.334 89 H CB -0.190 29.570 29.762 -0.004 0.000 1.404 89 H HN 0.281 nan 8.280 nan 0.000 0.544 90 K N 0.684 120.859 120.400 -0.376 0.000 2.057 90 K HA -0.054 4.266 4.320 0.000 0.000 0.207 90 K C 1.312 177.861 176.600 -0.085 0.000 1.049 90 K CA 1.176 57.334 56.287 -0.213 0.000 0.931 90 K CB 0.014 32.360 32.500 -0.257 0.000 0.714 90 K HN 0.138 nan 8.250 nan 0.000 0.440 91 T N 0.309 114.819 114.554 -0.074 0.000 2.882 91 T HA 0.055 4.405 4.350 0.000 0.000 0.287 91 T C 1.047 175.746 174.700 -0.002 0.000 1.014 91 T CA -0.601 61.480 62.100 -0.032 0.000 1.049 91 T CB 0.798 69.649 68.868 -0.028 0.000 1.001 91 T HN -0.073 nan 8.240 nan 0.000 0.525 92 K N 2.170 122.574 120.400 0.006 0.000 2.057 92 K HA -0.069 4.251 4.320 0.000 0.000 0.207 92 K C 2.248 178.863 176.600 0.026 0.000 1.049 92 K CA 1.231 57.530 56.287 0.019 0.000 0.931 92 K CB -0.412 32.098 32.500 0.016 0.000 0.714 92 K HN 0.610 nan 8.250 nan 0.000 0.440 93 R N 0.500 121.012 120.500 0.019 0.000 2.081 93 R HA -0.113 4.227 4.340 0.000 0.000 0.235 93 R C 2.229 178.549 176.300 0.034 0.000 1.131 93 R CA 1.872 57.986 56.100 0.024 0.000 0.960 93 R CB -0.594 29.716 30.300 0.016 0.000 0.856 93 R HN 0.241 nan 8.270 nan 0.000 0.436 94 G N 0.265 109.084 108.800 0.031 0.000 2.402 94 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 94 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 94 G C 1.328 176.275 174.900 0.078 0.000 1.162 94 G CA 0.635 45.764 45.100 0.048 0.000 0.777 94 G HN 0.481 nan 8.290 nan 0.000 0.539 95 Q N 0.109 119.953 119.800 0.074 0.000 2.079 95 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 95 Q C 2.781 178.837 176.000 0.093 0.000 0.974 95 Q CA 1.424 57.284 55.803 0.096 0.000 0.840 95 Q CB -0.286 28.499 28.738 0.078 0.000 0.898 95 Q HN 0.393 nan 8.270 nan 0.000 0.430 96 A N 0.797 123.659 122.820 0.070 0.000 1.902 96 A HA -0.122 4.198 4.320 0.000 0.000 0.217 96 A C 2.281 179.909 177.584 0.072 0.000 1.181 96 A CA 1.684 53.760 52.037 0.064 0.000 0.623 96 A CB -0.992 18.037 19.000 0.047 0.000 0.818 96 A HN 0.557 nan 8.150 nan 0.000 0.443 97 A N -0.492 122.371 122.820 0.072 0.000 1.877 97 A HA -0.047 4.273 4.320 0.000 0.000 0.216 97 A C 2.143 179.787 177.584 0.101 0.000 1.186 97 A CA 1.752 53.834 52.037 0.075 0.000 0.620 97 A CB -0.682 18.359 19.000 0.069 0.000 0.822 97 A HN 0.714 nan 8.150 nan 0.000 0.443 98 L N 1.126 122.426 121.223 0.129 0.000 2.042 98 L HA -0.199 4.141 4.340 0.000 0.000 0.210 98 L C 1.962 178.956 176.870 0.206 0.000 1.076 98 L CA 2.944 57.896 54.840 0.186 0.000 0.749 98 L CB -0.766 41.418 42.059 0.207 0.000 0.893 98 L HN 0.646 nan 8.230 nan 0.000 0.432 99 D N -1.473 119.025 120.400 0.164 0.000 2.219 99 D HA -0.225 4.415 4.640 0.000 0.000 0.205 99 D C 1.961 178.312 176.300 0.084 0.000 0.970 99 D CA 1.191 55.276 54.000 0.141 0.000 0.851 99 D CB -0.419 40.449 40.800 0.113 0.000 0.943 99 D HN 0.359 nan 8.370 nan 0.000 0.488 100 R N -0.491 120.055 120.500 0.076 0.000 2.237 100 R HA 0.090 4.430 4.340 0.000 0.000 0.219 100 R C 0.106 176.432 176.300 0.043 0.000 1.080 100 R CA 0.293 56.425 56.100 0.054 0.000 0.995 100 R CB 0.008 30.339 30.300 0.052 0.000 0.875 100 R HN 0.229 nan 8.270 nan 0.000 0.462 101 L N 0.828 122.079 121.223 0.046 0.000 2.334 101 L HA 0.430 4.770 4.340 0.000 0.000 0.272 101 L C -0.228 176.590 176.870 -0.087 0.000 1.020 101 L CA -0.305 54.548 54.840 0.021 0.000 0.812 101 L CB 1.586 43.688 42.059 0.070 0.000 1.264 101 L HN -0.041 nan 8.230 nan 0.000 0.439 102 K N 0.861 121.206 120.400 -0.093 0.000 2.502 102 K HA 0.727 5.047 4.320 0.000 0.000 0.257 102 K C -1.478 174.992 176.600 -0.217 0.000 0.938 102 K CA -0.659 55.472 56.287 -0.261 0.000 0.819 102 K CB 2.984 35.432 32.500 -0.087 0.000 1.333 102 K HN 0.211 nan 8.250 nan 0.000 0.434 103 V N 2.451 122.074 119.914 -0.485 0.000 2.680 103 V HA 0.592 4.712 4.120 0.000 0.000 0.309 103 V C -1.127 174.615 176.094 -0.587 0.000 1.052 103 V CA -0.771 61.338 62.300 -0.318 0.000 0.908 103 V CB 1.143 32.851 31.823 -0.191 0.000 1.001 103 V HN 0.568 nan 8.190 nan 0.000 0.431 104 F N 0.638 120.542 119.950 -0.077 0.000 2.588 104 F HA 0.561 5.088 4.527 0.000 0.000 0.314 104 F C -0.154 175.621 175.800 -0.041 0.000 1.069 104 F CA -0.881 57.094 58.000 -0.040 0.000 0.931 104 F CB 1.812 40.814 39.000 0.004 0.000 1.260 104 F HN 0.378 nan 8.300 nan 0.000 0.465 105 D N 1.117 121.615 120.400 0.164 0.000 2.249 105 D HA 0.568 5.208 4.640 0.000 0.000 0.246 105 D C -0.024 176.332 176.300 0.095 0.000 1.114 105 D CA 0.237 54.292 54.000 0.091 0.000 0.854 105 D CB 1.480 42.320 40.800 0.066 0.000 1.132 105 D HN 0.851 nan 8.370 nan 0.000 0.461 106 G N 1.374 110.206 108.800 0.055 0.000 2.873 106 G HA2 -0.113 3.847 3.960 0.000 0.000 0.507 106 G HA3 -0.113 3.847 3.960 0.000 0.000 0.507 106 G C 0.448 175.358 174.900 0.017 0.000 1.440 106 G CA -0.654 44.466 45.100 0.033 0.000 1.016 106 G HN 0.509 nan 8.290 nan 0.000 0.615 107 I N 1.819 122.389 120.570 -0.001 0.000 2.142 107 I HA 0.089 4.259 4.170 0.000 0.000 0.240 107 I C -1.358 174.750 176.117 -0.014 0.000 1.078 107 I CA 0.822 62.113 61.300 -0.015 0.000 1.343 107 I CB 0.078 38.065 38.000 -0.022 0.000 1.046 107 I HN 0.331 nan 8.210 nan 0.000 0.405 108 P HA 0.206 nan 4.420 nan 0.000 0.282 108 P C -2.397 174.901 177.300 -0.004 0.000 1.262 108 P CA -1.305 61.789 63.100 -0.010 0.000 0.773 108 P CB 0.565 32.256 31.700 -0.016 0.000 0.879 109 P HA 0.147 nan 4.420 nan 0.000 0.274 109 P C -2.023 175.237 177.300 -0.066 0.000 1.260 109 P CA -1.507 61.606 63.100 0.021 0.000 0.793 109 P CB -0.241 31.534 31.700 0.125 0.000 1.048 110 P HA -0.012 nan 4.420 nan 0.000 0.226 110 P C -0.079 176.962 177.300 -0.432 0.000 1.153 110 P CA 1.147 64.025 63.100 -0.369 0.000 0.777 110 P CB -0.285 31.076 31.700 -0.566 0.000 0.794 111 Y N 0.809 120.970 120.300 -0.232 0.000 2.309 111 Y HA 0.019 4.569 4.550 0.000 0.000 0.327 111 Y C 1.966 177.796 175.900 -0.116 0.000 1.172 111 Y CA -0.465 57.529 58.100 -0.176 0.000 1.280 111 Y CB 0.235 38.589 38.460 -0.176 0.000 1.234 111 Y HN -0.046 nan 8.280 nan 0.000 0.512 112 D N 0.992 121.421 120.400 0.049 0.000 2.144 112 D HA -0.150 4.490 4.640 0.000 0.000 0.200 112 D C 0.494 176.810 176.300 0.027 0.000 0.978 112 D CA 0.865 54.874 54.000 0.015 0.000 0.833 112 D CB -0.130 40.670 40.800 0.000 0.000 0.961 112 D HN 0.454 nan 8.370 nan 0.000 0.470 113 K N 0.671 121.098 120.400 0.045 0.000 2.219 113 K HA 0.107 4.427 4.320 0.000 0.000 0.258 113 K C -0.189 176.411 176.600 -0.000 0.000 1.008 113 K CA -0.396 55.897 56.287 0.009 0.000 0.928 113 K CB 0.745 33.236 32.500 -0.015 0.000 0.983 113 K HN -0.163 nan 8.250 nan 0.000 0.484 114 K N 2.280 122.670 120.400 -0.017 0.000 2.098 114 K HA 0.177 4.497 4.320 0.000 0.000 0.261 114 K C -0.629 175.947 176.600 -0.039 0.000 0.987 114 K CA -0.793 55.480 56.287 -0.023 0.000 0.916 114 K CB 1.092 33.581 32.500 -0.019 0.000 1.039 114 K HN 0.320 nan 8.250 nan 0.000 0.455 115 K N 1.486 121.860 120.400 -0.043 0.000 2.107 115 K HA 0.301 4.621 4.320 0.000 0.000 0.251 115 K C -0.014 176.569 176.600 -0.027 0.000 1.012 115 K CA -0.313 55.943 56.287 -0.051 0.000 0.920 115 K CB 0.650 33.118 32.500 -0.054 0.000 1.033 115 K HN 0.353 nan 8.250 nan 0.000 0.478 116 R N 0.614 121.106 120.500 -0.013 0.000 2.787 116 R HA 0.473 4.813 4.340 0.000 0.000 0.271 116 R C -0.351 175.989 176.300 0.067 0.000 0.993 116 R CA -0.851 55.258 56.100 0.015 0.000 0.993 116 R CB 1.363 31.667 30.300 0.006 0.000 1.155 116 R HN 0.435 nan 8.270 nan 0.000 0.486 117 M N 1.685 121.352 119.600 0.111 0.000 2.157 117 M HA 0.215 4.695 4.480 0.000 0.000 0.354 117 M C -0.235 176.118 176.300 0.088 0.000 1.170 117 M CA -0.680 54.781 55.300 0.267 0.000 1.060 117 M CB 1.937 34.745 32.600 0.345 0.000 1.615 117 M HN 0.259 nan 8.290 nan 0.000 0.460 118 V N 4.777 124.696 119.914 0.008 0.000 2.614 118 V HA 0.051 4.171 4.120 0.000 0.000 0.291 118 V C 0.879 176.881 176.094 -0.153 0.000 1.049 118 V CA 0.250 62.509 62.300 -0.068 0.000 1.038 118 V CB 1.746 33.533 31.823 -0.059 0.000 0.980 118 V HN 0.823 nan 8.190 nan 0.000 0.481 119 V N 7.706 127.566 119.914 -0.090 0.000 2.223 119 V HA -0.024 4.096 4.120 0.000 0.000 0.244 119 V C -0.101 175.920 176.094 -0.122 0.000 1.045 119 V CA 2.497 64.743 62.300 -0.090 0.000 1.000 119 V CB -1.111 30.682 31.823 -0.049 0.000 0.635 119 V HN 1.045 nan 8.190 nan 0.000 0.445 120 P HA -0.096 nan 4.420 nan 0.000 0.221 120 P C 1.517 178.741 177.300 -0.128 0.000 1.145 120 P CA 1.976 65.023 63.100 -0.088 0.000 0.795 120 P CB -0.273 31.392 31.700 -0.059 0.000 0.775 121 A N 0.435 123.120 122.820 -0.225 0.000 1.969 121 A HA 0.182 4.502 4.320 0.000 0.000 0.218 121 A C 1.575 178.965 177.584 -0.323 0.000 1.169 121 A CA 0.849 52.707 52.037 -0.299 0.000 0.635 121 A CB -1.274 17.445 19.000 -0.469 0.000 0.810 121 A HN 0.348 nan 8.150 nan 0.000 0.445 122 A N -0.454 122.145 122.820 -0.368 0.000 2.498 122 A HA 0.462 4.782 4.320 0.000 0.000 0.239 122 A C -0.098 177.480 177.584 -0.009 0.000 1.068 122 A CA -0.099 51.901 52.037 -0.061 0.000 0.766 122 A CB -0.048 18.965 19.000 0.022 0.000 1.003 122 A HN 0.745 nan 8.150 nan 0.000 0.497 123 L N 1.688 122.928 121.223 0.029 0.000 2.352 123 L HA 0.449 4.789 4.340 0.000 0.000 0.269 123 L C 0.093 176.938 176.870 -0.041 0.000 1.034 123 L CA -0.707 54.110 54.840 -0.038 0.000 0.806 123 L CB 1.026 43.017 42.059 -0.114 0.000 1.244 123 L HN 0.598 nan 8.230 nan 0.000 0.447 124 K N 2.318 122.690 120.400 -0.047 0.000 2.504 124 K HA -0.017 4.303 4.320 0.000 0.000 0.278 124 K C 1.193 177.770 176.600 -0.037 0.000 1.025 124 K CA 0.290 56.561 56.287 -0.027 0.000 1.093 124 K CB 0.441 32.934 32.500 -0.012 0.000 0.873 124 K HN 0.595 nan 8.250 nan 0.000 0.483 125 V N 3.228 123.135 119.914 -0.012 0.000 2.282 125 V HA -0.199 3.921 4.120 0.000 0.000 0.249 125 V C 1.239 177.329 176.094 -0.008 0.000 1.057 125 V CA 1.322 63.618 62.300 -0.008 0.000 1.032 125 V CB -0.228 31.598 31.823 0.005 0.000 0.645 125 V HN 0.478 nan 8.190 nan 0.000 0.447 126 V N 1.352 121.269 119.914 0.005 0.000 2.529 126 V HA 0.035 4.155 4.120 0.000 0.000 0.292 126 V C 1.622 177.727 176.094 0.018 0.000 1.028 126 V CA 0.320 62.634 62.300 0.023 0.000 1.074 126 V CB 0.590 32.433 31.823 0.034 0.000 0.958 126 V HN 0.399 nan 8.190 nan 0.000 0.481 127 R N 3.371 123.896 120.500 0.040 0.000 2.096 127 R HA -0.076 4.264 4.340 0.000 0.000 0.235 127 R C 1.816 178.244 176.300 0.213 0.000 1.127 127 R CA 1.000 57.122 56.100 0.036 0.000 0.968 127 R CB -0.157 30.272 30.300 0.216 0.000 0.861 127 R HN 0.562 nan 8.270 nan 0.000 0.440 128 L N 1.085 122.423 121.223 0.191 0.000 2.131 128 L HA -0.156 4.184 4.340 0.000 0.000 0.210 128 L C 2.236 179.193 176.870 0.145 0.000 1.092 128 L CA 1.575 56.524 54.840 0.181 0.000 0.759 128 L CB -0.855 41.271 42.059 0.112 0.000 0.903 128 L HN 0.072 nan 8.230 nan 0.000 0.435 129 K N 0.374 120.832 120.400 0.098 0.000 2.063 129 K HA -0.064 4.256 4.320 0.000 0.000 0.208 129 K C -1.504 175.148 176.600 0.086 0.000 1.048 129 K CA 0.401 56.731 56.287 0.071 0.000 0.928 129 K CB -1.254 31.270 32.500 0.041 0.000 0.713 129 K HN 0.165 nan 8.250 nan 0.000 0.442 130 P HA 0.030 nan 4.420 nan 0.000 0.266 130 P C -0.208 177.196 177.300 0.173 0.000 1.215 130 P CA 0.446 63.620 63.100 0.123 0.000 0.763 130 P CB 1.303 33.056 31.700 0.089 0.000 0.806 131 T N 2.580 117.203 114.554 0.114 0.000 2.812 131 T HA -0.032 4.318 4.350 0.000 0.000 0.264 131 T C 0.831 175.595 174.700 0.106 0.000 1.042 131 T CA 0.789 62.947 62.100 0.096 0.000 1.140 131 T CB -0.111 68.796 68.868 0.065 0.000 0.870 131 T HN 0.289 nan 8.240 nan 0.000 0.445 132 R N 3.050 123.619 120.500 0.115 0.000 2.484 132 R HA 0.151 4.491 4.340 0.000 0.000 0.293 132 R C 0.327 176.718 176.300 0.153 0.000 1.023 132 R CA -0.074 56.093 56.100 0.112 0.000 1.037 132 R CB 0.011 30.373 30.300 0.103 0.000 0.951 132 R HN 0.243 nan 8.270 nan 0.000 0.418 133 K N 3.654 124.107 120.400 0.089 0.000 2.485 133 K HA 0.057 4.377 4.320 0.000 0.000 0.277 133 K C 0.393 177.037 176.600 0.072 0.000 0.990 133 K CA 0.414 56.710 56.287 0.015 0.000 0.994 133 K CB 0.002 32.522 32.500 0.034 0.000 0.906 133 K HN 0.495 nan 8.250 nan 0.000 0.488 134 F N -1.569 118.408 119.950 0.044 0.000 2.613 134 F HA 0.780 5.307 4.527 0.000 0.000 0.314 134 F C -0.799 175.008 175.800 0.012 0.000 1.075 134 F CA -1.409 56.582 58.000 -0.014 0.000 0.945 134 F CB 1.346 40.282 39.000 -0.107 0.000 1.310 134 F HN 0.458 nan 8.300 nan 0.000 0.467 135 A N 0.794 123.758 122.820 0.241 0.000 2.485 135 A HA 0.841 5.161 4.320 0.000 0.000 0.292 135 A C -2.281 175.339 177.584 0.060 0.000 1.147 135 A CA -0.827 51.394 52.037 0.306 0.000 0.750 135 A CB 1.113 20.388 19.000 0.458 0.000 1.331 135 A HN 0.761 nan 8.150 nan 0.000 0.419 136 Y N -0.052 120.446 120.300 0.329 0.000 2.468 136 Y HA 0.451 5.001 4.550 0.000 0.000 0.342 136 Y C 0.990 176.987 175.900 0.162 0.000 1.021 136 Y CA -0.653 57.575 58.100 0.214 0.000 1.079 136 Y CB 1.354 39.916 38.460 0.170 0.000 1.226 136 Y HN 0.478 nan 8.280 nan 0.000 0.460 137 L N 1.841 123.213 121.223 0.247 0.000 2.079 137 L HA -0.113 4.227 4.340 0.000 0.000 0.210 137 L C 2.302 179.279 176.870 0.179 0.000 1.081 137 L CA 2.166 57.102 54.840 0.161 0.000 0.752 137 L CB -1.113 41.028 42.059 0.137 0.000 0.896 137 L HN 1.025 nan 8.230 nan 0.000 0.433 138 G N -1.117 107.802 108.800 0.199 0.000 2.418 138 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 138 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 138 G C 1.877 176.870 174.900 0.156 0.000 1.158 138 G CA 0.574 45.759 45.100 0.141 0.000 0.771 138 G HN 0.282 nan 8.290 nan 0.000 0.545 139 R N -0.443 120.193 120.500 0.228 0.000 2.081 139 R HA 0.080 4.420 4.340 0.000 0.000 0.235 139 R C 2.577 179.061 176.300 0.306 0.000 1.131 139 R CA 1.069 57.313 56.100 0.241 0.000 0.960 139 R CB -0.497 29.992 30.300 0.315 0.000 0.856 139 R HN 0.409 nan 8.270 nan 0.000 0.436 140 L N 0.781 122.184 121.223 0.300 0.000 2.017 140 L HA -0.062 4.278 4.340 0.000 0.000 0.208 140 L C 1.144 178.107 176.870 0.155 0.000 1.073 140 L CA 1.080 56.037 54.840 0.195 0.000 0.745 140 L CB -0.364 41.718 42.059 0.038 0.000 0.894 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 A N 0.000 122.903 122.820 0.138 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.107 52.037 0.116 0.000 0.836 141 A CB 0.000 19.067 19.000 0.113 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486