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 3lo5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKNALT IQLIQNHXXX XXXXXXXXSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 T N 2.894 117.404 114.554 -0.073 0.000 2.930 2 T HA 0.243 4.592 4.350 -0.002 0.000 0.306 2 T C -0.448 174.121 174.700 -0.220 0.000 1.045 2 T CA -0.120 61.872 62.100 -0.181 0.000 1.134 2 T CB 0.743 69.484 68.868 -0.213 0.000 0.961 2 T HN 0.613 nan 8.240 nan 0.000 0.545 3 E N 1.752 121.751 120.200 -0.335 0.000 2.216 3 E HA 0.305 4.653 4.350 -0.002 0.000 0.260 3 E C -1.554 174.847 176.600 -0.332 0.000 0.880 3 E CA -0.729 55.537 56.400 -0.223 0.000 0.765 3 E CB 0.811 30.443 29.700 -0.113 0.000 1.174 3 E HN 0.624 nan 8.360 nan 0.000 0.417 4 Y N 3.012 123.304 120.300 -0.013 0.000 2.353 4 Y HA 0.301 4.850 4.550 -0.002 0.000 0.340 4 Y C -0.023 175.866 175.900 -0.018 0.000 0.972 4 Y CA -0.822 57.271 58.100 -0.011 0.000 1.157 4 Y CB 1.306 39.763 38.460 -0.006 0.000 1.157 4 Y HN 0.230 nan 8.280 nan 0.000 0.495 5 K N 5.406 125.853 120.400 0.079 0.000 2.263 5 K HA 0.425 4.744 4.320 -0.002 0.000 0.282 5 K C -1.024 175.553 176.600 -0.038 0.000 1.089 5 K CA -0.129 56.168 56.287 0.016 0.000 0.907 5 K CB 0.528 33.016 32.500 -0.020 0.000 1.148 5 K HN 0.553 nan 8.250 nan 0.000 0.470 6 L N 3.142 124.357 121.223 -0.013 0.000 2.317 6 L HA 0.535 4.874 4.340 -0.002 0.000 0.281 6 L C -0.340 176.476 176.870 -0.090 0.000 1.024 6 L CA -1.340 53.465 54.840 -0.058 0.000 0.810 6 L CB 1.509 43.626 42.059 0.095 0.000 1.240 6 L HN 0.215 nan 8.230 nan 0.000 0.427 7 V N 3.124 122.894 119.914 -0.241 0.000 2.555 7 V HA 0.430 4.548 4.120 -0.002 0.000 0.302 7 V C -0.069 176.047 176.094 0.036 0.000 1.038 7 V CA -0.716 61.521 62.300 -0.105 0.000 0.887 7 V CB 2.344 34.071 31.823 -0.161 0.000 0.991 7 V HN 0.445 nan 8.190 nan 0.000 0.434 8 V N 5.414 125.381 119.914 0.088 0.000 2.347 8 V HA 0.603 4.722 4.120 -0.002 0.000 0.280 8 V C -0.023 176.105 176.094 0.057 0.000 1.021 8 V CA -0.449 61.891 62.300 0.065 0.000 0.847 8 V CB 1.505 33.366 31.823 0.063 0.000 0.990 8 V HN 0.773 nan 8.190 nan 0.000 0.444 9 V N 2.027 121.950 119.914 0.016 0.000 3.046 9 V HA 1.163 5.281 4.120 -0.002 0.000 0.316 9 V C 0.101 175.979 176.094 -0.361 0.000 1.104 9 V CA -0.101 62.133 62.300 -0.109 0.000 1.006 9 V CB 1.582 33.392 31.823 -0.021 0.000 1.058 9 V HN 1.433 nan 8.190 nan 0.000 0.440 10 G N 0.265 108.584 108.800 -0.802 0.000 2.345 10 G HA2 0.605 4.564 3.960 -0.002 0.000 0.310 10 G HA3 0.605 4.564 3.960 -0.002 0.000 0.310 10 G C -0.356 174.236 174.900 -0.513 0.000 1.476 10 G CA -0.151 44.411 45.100 -0.897 0.000 0.978 10 G HN 2.018 nan 8.290 nan 0.000 0.656 11 A N -0.455 122.274 122.820 -0.153 0.000 2.547 11 A HA 0.570 4.888 4.320 -0.002 0.000 0.233 11 A C 1.406 179.031 177.584 0.070 0.000 1.067 11 A CA 1.175 53.291 52.037 0.131 0.000 0.763 11 A CB 0.002 19.110 19.000 0.180 0.000 1.007 11 A HN 2.383 nan 8.150 nan 0.000 0.506 12 G N -0.385 108.474 108.800 0.099 0.000 2.380 12 G HA2 0.526 4.485 3.960 -0.002 0.000 0.242 12 G HA3 0.526 4.485 3.960 -0.002 0.000 0.242 12 G C 1.188 176.124 174.900 0.060 0.000 1.298 12 G CA 0.412 45.554 45.100 0.070 0.000 0.878 12 G HN 2.359 nan 8.290 nan 0.000 0.542 13 G N -0.018 108.808 108.800 0.045 0.000 2.175 13 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.244 13 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.244 13 G C 1.210 176.131 174.900 0.034 0.000 0.982 13 G CA 0.751 45.875 45.100 0.040 0.000 0.641 13 G HN 1.928 nan 8.290 nan 0.000 0.527 14 V N -2.108 117.823 119.914 0.029 0.000 3.041 14 V HA 0.537 4.656 4.120 -0.002 0.000 0.260 14 V C 1.896 177.983 176.094 -0.011 0.000 1.105 14 V CA 1.692 64.003 62.300 0.019 0.000 1.125 14 V CB -0.116 31.722 31.823 0.025 0.000 0.730 14 V HN 2.258 nan 8.190 nan 0.000 0.479 15 G N 0.198 108.993 108.800 -0.007 0.000 2.141 15 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.164 15 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.164 15 G C 0.526 175.416 174.900 -0.016 0.000 1.009 15 G CA 0.258 45.350 45.100 -0.014 0.000 0.677 15 G HN 0.458 nan 8.290 nan 0.000 0.508 16 K N 0.061 120.455 120.400 -0.010 0.000 2.032 16 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 16 K C 2.147 178.755 176.600 0.013 0.000 1.048 16 K CA 1.438 57.725 56.287 -0.000 0.000 0.927 16 K CB -0.206 32.296 32.500 0.003 0.000 0.712 16 K HN 0.438 nan 8.250 nan 0.000 0.441 17 N N 0.682 119.388 118.700 0.009 0.000 2.142 17 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 17 N C 1.826 177.305 175.510 -0.052 0.000 1.023 17 N CA 1.120 54.166 53.050 -0.007 0.000 0.852 17 N CB 0.041 38.542 38.487 0.024 0.000 0.998 17 N HN 0.159 nan 8.380 nan 0.000 0.424 18 A N 1.630 124.432 122.820 -0.031 0.000 1.902 18 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 18 A C 2.384 179.933 177.584 -0.059 0.000 1.181 18 A CA 0.796 52.806 52.037 -0.044 0.000 0.623 18 A CB -0.696 18.291 19.000 -0.022 0.000 0.818 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 L N -0.746 120.466 121.223 -0.017 0.000 2.046 19 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 19 L C 2.826 179.730 176.870 0.057 0.000 1.077 19 L CA 1.830 56.702 54.840 0.053 0.000 0.747 19 L CB -0.811 41.300 42.059 0.087 0.000 0.896 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 T N -0.037 114.500 114.554 -0.027 0.000 2.737 20 T HA -0.116 4.233 4.350 -0.002 0.000 0.265 20 T C 1.937 176.371 174.700 -0.444 0.000 1.038 20 T CA 1.036 62.988 62.100 -0.248 0.000 1.144 20 T CB -0.057 68.618 68.868 -0.322 0.000 0.866 20 T HN 0.068 nan 8.240 nan 0.000 0.434 21 I N 1.528 121.855 120.570 -0.406 0.000 2.286 21 I HA -0.128 4.040 4.170 -0.002 0.000 0.248 21 I C 2.572 178.434 176.117 -0.424 0.000 1.115 21 I CA 1.345 62.384 61.300 -0.436 0.000 1.392 21 I CB -1.293 36.514 38.000 -0.322 0.000 1.065 21 I HN 0.246 nan 8.210 nan 0.000 0.418 22 Q N 1.035 120.659 119.800 -0.293 0.000 2.124 22 Q HA -0.188 4.150 4.340 -0.002 0.000 0.202 22 Q C 2.110 177.975 176.000 -0.225 0.000 0.977 22 Q CA 1.504 57.170 55.803 -0.228 0.000 0.850 22 Q CB -0.456 28.211 28.738 -0.118 0.000 0.901 22 Q HN 0.426 nan 8.270 nan 0.000 0.429 23 L N -0.493 120.569 121.223 -0.269 0.000 2.005 23 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 23 L C 1.848 178.546 176.870 -0.286 0.000 1.072 23 L CA 1.526 56.166 54.840 -0.333 0.000 0.744 23 L CB -0.560 41.087 42.059 -0.687 0.000 0.895 23 L HN 0.253 nan 8.230 nan 0.000 0.433 24 I N -0.498 119.881 120.570 -0.318 0.000 2.141 24 I HA -0.221 3.948 4.170 -0.002 0.000 0.236 24 I C 2.382 178.405 176.117 -0.158 0.000 1.071 24 I CA 1.572 62.742 61.300 -0.215 0.000 1.345 24 I CB -1.539 36.334 38.000 -0.212 0.000 1.066 24 I HN 0.433 nan 8.210 nan 0.000 0.406 25 Q N -0.024 119.638 119.800 -0.229 0.000 2.384 25 Q HA 0.129 4.468 4.340 -0.002 0.000 0.207 25 Q C -0.501 175.412 176.000 -0.146 0.000 0.904 25 Q CA -0.015 55.687 55.803 -0.168 0.000 0.933 25 Q CB 0.176 28.790 28.738 -0.207 0.000 1.077 25 Q HN 0.532 nan 8.270 nan 0.000 0.522 26 N N 1.186 119.743 118.700 -0.239 0.000 2.725 26 N HA -0.179 4.560 4.740 -0.002 0.000 0.256 26 N C -1.125 174.372 175.510 -0.022 0.000 1.087 26 N CA 0.496 53.475 53.050 -0.118 0.000 0.690 26 N CB -1.334 37.137 38.487 -0.027 0.000 0.891 26 N HN 0.557 nan 8.380 nan 0.000 0.553 40 Y N 1.887 122.178 120.300 -0.016 0.000 2.411 40 Y HA 0.521 5.070 4.550 -0.002 0.000 0.333 40 Y C 1.124 177.003 175.900 -0.035 0.000 1.186 40 Y CA 0.596 58.677 58.100 -0.032 0.000 1.381 40 Y CB 0.709 39.138 38.460 -0.053 0.000 1.273 40 Y HN 0.631 nan 8.280 nan 0.000 0.546 41 R N 2.892 123.455 120.500 0.106 0.000 2.502 41 R HA 0.359 4.697 4.340 -0.002 0.000 0.298 41 R C -1.163 175.160 176.300 0.038 0.000 1.018 41 R CA -0.929 55.202 56.100 0.051 0.000 0.899 41 R CB 1.865 32.178 30.300 0.021 0.000 1.181 41 R HN 0.499 nan 8.270 nan 0.000 0.444 42 K N 2.609 123.020 120.400 0.019 0.000 2.376 42 K HA 0.185 4.504 4.320 -0.002 0.000 0.257 42 K C -1.084 175.521 176.600 0.008 0.000 0.939 42 K CA -0.597 55.693 56.287 0.004 0.000 0.809 42 K CB 2.128 34.612 32.500 -0.028 0.000 1.121 42 K HN 0.518 nan 8.250 nan 0.000 0.425 43 Q N 3.387 123.193 119.800 0.009 0.000 2.288 43 Q HA 0.385 4.723 4.340 -0.002 0.000 0.258 43 Q C -1.488 174.517 176.000 0.008 0.000 0.957 43 Q CA -0.424 55.384 55.803 0.009 0.000 0.919 43 Q CB 1.406 30.148 28.738 0.007 0.000 1.185 43 Q HN 0.440 nan 8.270 nan 0.000 0.408 44 V N 3.952 123.866 119.914 0.001 0.000 3.077 44 V HA 0.423 4.541 4.120 -0.002 0.000 0.299 44 V C -1.519 174.549 176.094 -0.043 0.000 1.276 44 V CA -0.758 61.537 62.300 -0.008 0.000 0.993 44 V CB 2.601 34.428 31.823 0.006 0.000 1.076 44 V HN 0.605 nan 8.190 nan 0.000 0.434 45 V N 7.065 126.955 119.914 -0.041 0.000 2.385 45 V HA 0.523 4.641 4.120 -0.002 0.000 0.269 45 V C -0.023 175.992 176.094 -0.131 0.000 1.043 45 V CA -0.126 62.140 62.300 -0.058 0.000 0.906 45 V CB 1.026 32.837 31.823 -0.021 0.000 0.995 45 V HN 0.619 nan 8.190 nan 0.000 0.467 46 I N 4.170 124.631 120.570 -0.182 0.000 2.410 46 I HA 0.424 4.592 4.170 -0.002 0.000 0.286 46 I C -0.175 175.859 176.117 -0.138 0.000 1.009 46 I CA -0.575 60.559 61.300 -0.277 0.000 1.111 46 I CB 1.654 39.361 38.000 -0.487 0.000 1.262 46 I HN 0.573 nan 8.210 nan 0.000 0.443 47 D N 5.407 125.756 120.400 -0.085 0.000 2.708 47 D HA -0.201 4.438 4.640 -0.002 0.000 0.236 47 D C 1.161 177.446 176.300 -0.024 0.000 1.146 47 D CA 1.587 55.564 54.000 -0.038 0.000 0.662 47 D CB -0.948 39.829 40.800 -0.038 0.000 1.059 47 D HN 1.164 nan 8.370 nan 0.000 0.428 48 G N -0.116 108.671 108.800 -0.022 0.000 2.234 48 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.260 48 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.260 48 G C 0.131 175.026 174.900 -0.009 0.000 0.987 48 G CA 0.517 45.611 45.100 -0.011 0.000 0.625 48 G HN 0.569 nan 8.290 nan 0.000 0.532 49 E N 1.492 121.684 120.200 -0.014 0.000 2.167 49 E HA 0.472 4.821 4.350 -0.002 0.000 0.284 49 E C -0.263 176.336 176.600 -0.002 0.000 1.016 49 E CA -0.234 56.168 56.400 0.003 0.000 0.817 49 E CB 0.445 30.162 29.700 0.028 0.000 1.080 49 E HN 0.130 nan 8.360 nan 0.000 0.397 50 T N 4.393 118.950 114.554 0.004 0.000 2.779 50 T HA 0.238 4.587 4.350 -0.002 0.000 0.296 50 T C -0.122 174.591 174.700 0.021 0.000 0.938 50 T CA -0.428 61.674 62.100 0.003 0.000 1.119 50 T CB -0.449 68.419 68.868 0.001 0.000 0.891 50 T HN 0.546 nan 8.240 nan 0.000 0.526 51 C N 3.034 122.352 119.300 0.031 0.000 3.236 51 C HA 0.872 5.331 4.460 -0.002 0.000 0.312 51 C C -0.999 174.027 174.990 0.060 0.000 1.374 51 C CA -1.378 57.684 59.018 0.073 0.000 1.455 51 C CB 0.518 28.392 27.740 0.224 0.000 1.834 51 C HN 0.703 nan 8.230 nan 0.000 0.460 52 L N 1.559 122.823 121.223 0.069 0.000 2.319 52 L HA 0.661 4.999 4.340 -0.002 0.000 0.281 52 L C -0.670 176.253 176.870 0.087 0.000 1.005 52 L CA -0.659 54.211 54.840 0.050 0.000 0.828 52 L CB 0.904 42.973 42.059 0.016 0.000 1.227 52 L HN 0.751 nan 8.230 nan 0.000 0.415 53 L N 4.459 125.724 121.223 0.071 0.000 2.278 53 L HA 0.362 4.701 4.340 -0.002 0.000 0.287 53 L C -0.462 176.441 176.870 0.055 0.000 1.072 53 L CA -0.349 54.539 54.840 0.079 0.000 0.819 53 L CB 0.900 42.978 42.059 0.032 0.000 1.176 53 L HN 0.552 nan 8.230 nan 0.000 0.435 54 D N 4.929 125.368 120.400 0.066 0.000 2.473 54 D HA 0.356 4.995 4.640 -0.002 0.000 0.226 54 D C -0.356 175.984 176.300 0.066 0.000 1.089 54 D CA -0.280 53.752 54.000 0.053 0.000 0.883 54 D CB 0.707 41.525 40.800 0.031 0.000 1.029 54 D HN 0.273 nan 8.370 nan 0.000 0.517 55 I N 4.389 125.016 120.570 0.095 0.000 2.297 55 I HA 0.151 4.320 4.170 -0.002 0.000 0.291 55 I C 0.697 176.909 176.117 0.158 0.000 1.033 55 I CA -0.969 60.407 61.300 0.127 0.000 1.253 55 I CB 0.980 39.051 38.000 0.119 0.000 1.396 55 I HN 0.235 nan 8.210 nan 0.000 0.476 56 L N 6.902 128.187 121.223 0.104 0.000 2.472 56 L HA 0.156 4.495 4.340 -0.002 0.000 0.273 56 L C -0.019 176.934 176.870 0.139 0.000 1.254 56 L CA 1.069 55.963 54.840 0.091 0.000 0.823 56 L CB 0.258 42.353 42.059 0.061 0.000 1.096 56 L HN 0.736 nan 8.230 nan 0.000 0.521 57 D N 0.591 121.050 120.400 0.098 0.000 2.842 57 D HA 0.110 4.748 4.640 -0.002 0.000 0.178 57 D C 0.383 176.711 176.300 0.047 0.000 1.244 57 D CA 0.537 54.602 54.000 0.108 0.000 1.403 57 D CB -0.156 40.752 40.800 0.180 0.000 1.293 57 D HN 0.847 nan 8.370 nan 0.000 0.680 58 T N -0.130 114.455 114.554 0.052 0.000 2.732 58 T HA 0.502 4.851 4.350 -0.002 0.000 0.261 58 T C 0.986 175.705 174.700 0.032 0.000 1.040 58 T CA 1.894 64.014 62.100 0.034 0.000 1.145 58 T CB 0.130 69.023 68.868 0.041 0.000 0.866 58 T HN 0.641 nan 8.240 nan 0.000 0.427 59 A N -1.313 121.534 122.820 0.046 0.000 2.594 59 A HA 0.726 5.044 4.320 -0.002 0.000 0.291 59 A C 0.460 178.081 177.584 0.062 0.000 1.105 59 A CA -0.025 52.049 52.037 0.062 0.000 0.694 59 A CB 0.613 19.662 19.000 0.081 0.000 1.291 59 A HN 1.988 nan 8.150 nan 0.000 0.410 60 G N -1.959 106.883 108.800 0.070 0.000 2.880 60 G HA2 0.411 4.370 3.960 -0.002 0.000 0.686 60 G HA3 0.411 4.370 3.960 -0.002 0.000 0.686 60 G C 0.070 175.006 174.900 0.060 0.000 1.505 60 G CA 1.074 46.217 45.100 0.071 0.000 1.057 60 G HN 2.283 nan 8.290 nan 0.000 0.599 61 Q N -1.395 118.442 119.800 0.062 0.000 2.379 61 Q HA 0.714 5.052 4.340 -0.002 0.000 0.184 61 Q C 2.164 178.193 176.000 0.048 0.000 0.663 61 Q CA 1.925 57.758 55.803 0.049 0.000 0.870 61 Q CB -0.562 28.202 28.738 0.043 0.000 1.238 61 Q HN 2.265 nan 8.270 nan 0.000 0.475 62 E N -1.212 119.021 120.200 0.055 0.000 2.280 62 E HA 0.488 4.836 4.350 -0.002 0.000 0.197 62 E C 1.652 178.279 176.600 0.045 0.000 0.913 62 E CA 2.649 59.089 56.400 0.067 0.000 0.995 62 E CB -0.770 28.992 29.700 0.103 0.000 0.991 62 E HN 1.705 nan 8.360 nan 0.000 0.484 63 E N -2.124 118.096 120.200 0.033 0.000 3.213 63 E HA -0.107 4.241 4.350 -0.002 0.000 0.374 63 E C 1.066 177.660 176.600 -0.009 0.000 1.500 63 E CA 3.224 59.630 56.400 0.009 0.000 1.497 63 E CB -2.027 27.679 29.700 0.010 0.000 1.692 63 E HN 2.291 nan 8.360 nan 0.000 0.494 64 Y N -0.867 119.426 120.300 -0.011 0.000 3.095 64 Y HA 0.750 5.298 4.550 -0.002 0.000 0.230 64 Y C 0.522 176.413 175.900 -0.015 0.000 0.855 64 Y CA 0.989 59.074 58.100 -0.025 0.000 1.133 64 Y CB -0.236 38.194 38.460 -0.050 0.000 1.205 64 Y HN 2.218 nan 8.280 nan 0.000 0.609 65 S N 1.433 117.133 115.700 -0.000 0.000 2.605 65 S HA 0.919 5.387 4.470 -0.002 0.000 0.308 65 S C 0.477 175.082 174.600 0.010 0.000 1.113 65 S CA -0.252 57.949 58.200 0.002 0.000 1.049 65 S CB 0.791 63.994 63.200 0.005 0.000 1.001 65 S HN 2.202 nan 8.310 nan 0.000 0.480 66 A N 1.565 124.389 122.820 0.007 0.000 2.455 66 A HA 0.693 5.012 4.320 -0.002 0.000 0.244 66 A C 0.497 178.090 177.584 0.016 0.000 1.099 66 A CA 0.853 52.897 52.037 0.013 0.000 0.786 66 A CB -0.221 18.784 19.000 0.008 0.000 1.051 66 A HN 2.300 nan 8.150 nan 0.000 0.508 67 M N 0.406 120.018 119.600 0.020 0.000 2.098 67 M HA 0.735 5.214 4.480 -0.002 0.000 0.265 67 M C 0.339 176.658 176.300 0.032 0.000 0.940 67 M CA 0.501 55.815 55.300 0.024 0.000 1.007 67 M CB -0.326 32.286 32.600 0.020 0.000 1.823 67 M HN 2.815 nan 8.290 nan 0.000 0.453 68 R N 0.711 121.237 120.500 0.042 0.000 1.602 68 R HA 0.409 4.747 4.340 -0.002 0.000 0.389 68 R C 0.893 177.218 176.300 0.042 0.000 1.286 68 R CA 2.200 58.329 56.100 0.048 0.000 1.170 68 R CB -3.058 27.266 30.300 0.040 0.000 3.387 68 R HN 3.091 nan 8.270 nan 0.000 0.484 69 D N -2.757 117.676 120.400 0.055 0.000 2.332 69 D HA -0.091 4.548 4.640 -0.002 0.000 0.166 69 D C 1.597 177.929 176.300 0.053 0.000 1.574 69 D CA 3.480 57.507 54.000 0.044 0.000 1.598 69 D CB -1.970 38.840 40.800 0.015 0.000 1.354 69 D HN 2.615 nan 8.370 nan 0.000 0.481 70 Q N -2.191 117.637 119.800 0.047 0.000 2.036 70 Q HA 0.368 4.707 4.340 -0.002 0.000 0.195 70 Q C 3.127 179.161 176.000 0.058 0.000 0.971 70 Q CA 3.300 59.131 55.803 0.046 0.000 0.826 70 Q CB -1.354 27.404 28.738 0.032 0.000 0.896 70 Q HN 2.329 nan 8.270 nan 0.000 0.449 71 Y N -0.058 120.276 120.300 0.057 0.000 2.569 71 Y HA 0.266 4.815 4.550 -0.002 0.000 0.293 71 Y C 2.209 178.164 175.900 0.091 0.000 1.144 71 Y CA 2.008 60.144 58.100 0.061 0.000 1.321 71 Y CB -0.531 37.961 38.460 0.054 0.000 0.982 71 Y HN 0.530 nan 8.280 nan 0.000 0.558 72 M N -0.956 118.717 119.600 0.123 0.000 2.556 72 M HA 0.069 4.547 4.480 -0.002 0.000 0.264 72 M C 2.364 178.829 176.300 0.275 0.000 1.163 72 M CA 0.960 56.391 55.300 0.218 0.000 1.186 72 M CB 0.036 32.757 32.600 0.202 0.000 1.321 72 M HN 0.357 nan 8.290 nan 0.000 0.485 73 R N 0.054 120.660 120.500 0.176 0.000 2.159 73 R HA -0.145 4.193 4.340 -0.002 0.000 0.237 73 R C 1.524 177.915 176.300 0.152 0.000 1.131 73 R CA 2.035 58.234 56.100 0.165 0.000 0.982 73 R CB -0.466 29.888 30.300 0.089 0.000 0.868 73 R HN 0.566 nan 8.270 nan 0.000 0.453 74 T N -2.587 112.030 114.554 0.104 0.000 3.163 74 T HA 0.108 4.457 4.350 -0.002 0.000 0.260 74 T C 0.830 175.543 174.700 0.022 0.000 1.156 74 T CA 0.236 62.371 62.100 0.058 0.000 1.072 74 T CB 0.102 68.991 68.868 0.036 0.000 0.937 74 T HN 0.270 nan 8.240 nan 0.000 0.528 75 G N 0.460 109.265 108.800 0.009 0.000 2.432 75 G HA2 0.393 4.352 3.960 -0.002 0.000 0.257 75 G HA3 0.393 4.352 3.960 -0.002 0.000 0.257 75 G C 0.225 175.003 174.900 -0.202 0.000 1.238 75 G CA -0.634 44.316 45.100 -0.251 0.000 0.838 75 G HN 0.445 nan 8.290 nan 0.000 0.547 76 E N 0.651 120.739 120.200 -0.186 0.000 2.364 76 E HA 0.203 4.551 4.350 -0.002 0.000 0.196 76 E C 1.136 177.691 176.600 -0.074 0.000 0.990 76 E CA 0.312 56.691 56.400 -0.036 0.000 0.886 76 E CB 0.805 30.542 29.700 0.062 0.000 0.866 76 E HN 0.539 nan 8.360 nan 0.000 0.493 77 G N 0.459 109.092 108.800 -0.278 0.000 2.706 77 G HA2 0.535 4.494 3.960 -0.002 0.000 0.297 77 G HA3 0.535 4.494 3.960 -0.002 0.000 0.297 77 G C -1.552 173.086 174.900 -0.437 0.000 1.403 77 G CA -0.691 44.301 45.100 -0.181 0.000 0.954 77 G HN -0.038 nan 8.290 nan 0.000 0.500 78 F N 0.721 120.669 119.950 -0.003 0.000 2.518 78 F HA 0.457 4.982 4.527 -0.003 0.000 0.323 78 F C -0.226 175.553 175.800 -0.034 0.000 1.129 78 F CA -0.873 57.121 58.000 -0.010 0.000 0.920 78 F CB 2.411 41.401 39.000 -0.016 0.000 1.160 78 F HN 0.163 nan 8.300 nan 0.000 0.440 79 L N 3.946 125.213 121.223 0.073 0.000 2.283 79 L HA 0.293 4.632 4.340 -0.002 0.000 0.287 79 L C -0.595 176.291 176.870 0.026 0.000 1.073 79 L CA -0.103 54.723 54.840 -0.023 0.000 0.822 79 L CB 0.257 42.202 42.059 -0.191 0.000 1.186 79 L HN 0.688 nan 8.230 nan 0.000 0.436 80 C N 4.677 124.011 119.300 0.058 0.000 2.256 80 C HA 0.480 4.938 4.460 -0.002 0.000 0.333 80 C C 0.402 175.448 174.990 0.094 0.000 1.183 80 C CA -0.991 58.065 59.018 0.063 0.000 1.692 80 C CB -0.335 27.469 27.740 0.108 0.000 2.274 80 C HN 0.465 nan 8.230 nan 0.000 0.509 81 V N 5.318 125.243 119.914 0.018 0.000 2.483 81 V HA 0.685 4.804 4.120 -0.002 0.000 0.295 81 V C -0.108 176.064 176.094 0.130 0.000 1.035 81 V CA -0.340 61.968 62.300 0.014 0.000 0.896 81 V CB 1.118 32.896 31.823 -0.075 0.000 0.986 81 V HN 0.761 nan 8.190 nan 0.000 0.447 82 F N 2.081 122.077 119.950 0.076 0.000 2.664 82 F HA 0.997 5.523 4.527 -0.002 0.000 0.329 82 F C -0.204 175.653 175.800 0.096 0.000 1.090 82 F CA -1.472 56.593 58.000 0.107 0.000 0.978 82 F CB 1.553 40.686 39.000 0.221 0.000 1.378 82 F HN 0.567 nan 8.300 nan 0.000 0.495 83 A N 1.364 124.294 122.820 0.184 0.000 2.330 83 A HA 0.601 4.920 4.320 -0.002 0.000 0.327 83 A C 0.566 178.268 177.584 0.196 0.000 1.155 83 A CA -0.611 51.445 52.037 0.031 0.000 0.803 83 A CB 0.514 19.547 19.000 0.055 0.000 1.208 83 A HN 1.140 nan 8.150 nan 0.000 0.477 84 I N 0.292 120.897 120.570 0.060 0.000 3.176 84 I HA -0.044 4.125 4.170 -0.002 0.000 0.275 84 I C 1.016 177.195 176.117 0.102 0.000 1.298 84 I CA 1.269 62.661 61.300 0.152 0.000 1.445 84 I CB -0.235 37.806 38.000 0.069 0.000 1.075 84 I HN 0.570 nan 8.210 nan 0.000 0.482 85 N N 0.893 119.642 118.700 0.081 0.000 2.251 85 N HA 0.018 4.756 4.740 -0.002 0.000 0.217 85 N C -0.326 175.231 175.510 0.078 0.000 1.124 85 N CA -0.077 53.009 53.050 0.060 0.000 0.843 85 N CB -0.273 38.236 38.487 0.037 0.000 1.024 85 N HN 0.379 nan 8.380 nan 0.000 0.501 86 N N 0.365 119.140 118.700 0.126 0.000 2.675 86 N HA 0.133 4.872 4.740 -0.002 0.000 0.254 86 N C -0.126 175.487 175.510 0.171 0.000 1.224 86 N CA -0.041 53.091 53.050 0.136 0.000 0.777 86 N CB 1.002 39.575 38.487 0.145 0.000 1.256 86 N HN -0.109 nan 8.380 nan 0.000 0.531 87 T N 1.266 115.892 114.554 0.119 0.000 2.665 87 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 87 T C 1.676 176.476 174.700 0.166 0.000 1.035 87 T CA 1.315 63.489 62.100 0.124 0.000 1.151 87 T CB 0.175 69.088 68.868 0.076 0.000 0.862 87 T HN 0.468 nan 8.240 nan 0.000 0.438 88 K N 0.900 121.377 120.400 0.129 0.000 2.057 88 K HA -0.141 4.177 4.320 -0.002 0.000 0.207 88 K C 2.642 179.328 176.600 0.144 0.000 1.049 88 K CA 1.651 58.007 56.287 0.115 0.000 0.931 88 K CB -0.240 32.314 32.500 0.090 0.000 0.714 88 K HN 0.471 nan 8.250 nan 0.000 0.440 89 S N 0.142 115.955 115.700 0.188 0.000 2.399 89 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 89 S C 1.875 176.627 174.600 0.252 0.000 1.022 89 S CA 0.944 59.284 58.200 0.234 0.000 0.983 89 S CB -0.614 62.744 63.200 0.263 0.000 0.803 89 S HN 0.416 nan 8.310 nan 0.000 0.480 90 F N 2.911 122.869 119.950 0.014 0.000 2.113 90 F HA 0.064 4.590 4.527 -0.001 0.000 0.297 90 F C 2.264 177.975 175.800 -0.148 0.000 1.103 90 F CA 1.683 59.503 58.000 -0.300 0.000 1.248 90 F CB -0.549 38.155 39.000 -0.493 0.000 0.999 90 F HN 0.251 nan 8.300 nan 0.000 0.475 91 E N -0.412 119.728 120.200 -0.100 0.000 2.204 91 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 91 E C 1.452 178.007 176.600 -0.076 0.000 0.990 91 E CA 1.188 57.497 56.400 -0.152 0.000 0.821 91 E CB -0.255 29.434 29.700 -0.017 0.000 0.750 91 E HN 0.445 nan 8.360 nan 0.000 0.477 92 D N 0.585 121.002 120.400 0.029 0.000 2.317 92 D HA -0.051 4.587 4.640 -0.002 0.000 0.211 92 D C 1.809 178.240 176.300 0.217 0.000 0.966 92 D CA 0.264 54.336 54.000 0.119 0.000 0.876 92 D CB 0.053 40.995 40.800 0.237 0.000 0.927 92 D HN 0.106 nan 8.370 nan 0.000 0.519 93 I N 0.880 121.538 120.570 0.146 0.000 2.194 93 I HA -0.304 3.864 4.170 -0.002 0.000 0.246 93 I C 2.274 178.494 176.117 0.171 0.000 1.093 93 I CA 1.410 62.823 61.300 0.188 0.000 1.355 93 I CB -0.987 37.030 38.000 0.028 0.000 1.046 93 I HN 0.153 nan 8.210 nan 0.000 0.413 94 H N 1.158 120.234 119.070 0.010 0.000 2.352 94 H HA -0.183 4.371 4.556 -0.003 0.000 0.299 94 H C 2.289 177.585 175.328 -0.054 0.000 1.097 94 H CA 1.960 58.015 56.048 0.013 0.000 1.311 94 H CB 0.019 29.780 29.762 -0.001 0.000 1.377 94 H HN 0.388 nan 8.280 nan 0.000 0.504 95 Q N -0.990 118.752 119.800 -0.096 0.000 2.061 95 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 95 Q C 1.997 177.814 176.000 -0.304 0.000 0.984 95 Q CA 1.829 57.483 55.803 -0.248 0.000 0.846 95 Q CB -0.242 28.321 28.738 -0.292 0.000 0.902 95 Q HN 0.583 nan 8.270 nan 0.000 0.421 96 Y N 0.362 120.583 120.300 -0.132 0.000 2.181 96 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 96 Y C 2.561 178.322 175.900 -0.231 0.000 1.146 96 Y CA 1.590 59.608 58.100 -0.137 0.000 1.164 96 Y CB -0.254 38.165 38.460 -0.068 0.000 0.982 96 Y HN 0.052 nan 8.280 nan 0.000 0.515 97 R N 0.445 120.858 120.500 -0.145 0.000 2.081 97 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 97 R C 1.981 178.062 176.300 -0.365 0.000 1.131 97 R CA 1.535 57.437 56.100 -0.329 0.000 0.960 97 R CB -0.076 29.892 30.300 -0.553 0.000 0.856 97 R HN 0.168 nan 8.270 nan 0.000 0.436 98 E N 0.700 120.657 120.200 -0.406 0.000 2.110 98 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 98 E C 1.813 178.263 176.600 -0.250 0.000 0.988 98 E CA 1.250 57.439 56.400 -0.352 0.000 0.804 98 E CB -0.180 29.282 29.700 -0.396 0.000 0.745 98 E HN 0.536 nan 8.360 nan 0.000 0.458 99 Q N 0.299 119.959 119.800 -0.234 0.000 2.020 99 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 99 Q C 2.390 178.266 176.000 -0.206 0.000 0.982 99 Q CA 1.220 56.912 55.803 -0.186 0.000 0.838 99 Q CB -0.122 28.519 28.738 -0.161 0.000 0.899 99 Q HN 0.242 nan 8.270 nan 0.000 0.423 100 I N 0.769 121.168 120.570 -0.285 0.000 2.151 100 I HA -0.346 3.822 4.170 -0.002 0.000 0.243 100 I C 2.400 178.330 176.117 -0.312 0.000 1.080 100 I CA 1.464 62.507 61.300 -0.430 0.000 1.339 100 I CB -0.300 37.288 38.000 -0.687 0.000 1.039 100 I HN 0.186 nan 8.210 nan 0.000 0.409 101 K N 0.181 120.424 120.400 -0.261 0.000 2.057 101 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 101 K C 2.318 178.839 176.600 -0.131 0.000 1.049 101 K CA 1.207 57.382 56.287 -0.185 0.000 0.931 101 K CB -0.232 32.160 32.500 -0.180 0.000 0.714 101 K HN 0.278 nan 8.250 nan 0.000 0.440 102 R N 1.040 121.461 120.500 -0.131 0.000 2.066 102 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 102 R C 2.134 178.391 176.300 -0.072 0.000 1.131 102 R CA 1.167 57.212 56.100 -0.091 0.000 0.955 102 R CB -0.196 30.050 30.300 -0.091 0.000 0.851 102 R HN -0.025 nan 8.270 nan 0.000 0.432 103 V N 1.906 121.769 119.914 -0.085 0.000 2.343 103 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 103 V C 1.965 178.041 176.094 -0.029 0.000 1.051 103 V CA 1.757 64.026 62.300 -0.052 0.000 1.036 103 V CB -0.311 31.479 31.823 -0.056 0.000 0.654 103 V HN 0.291 nan 8.190 nan 0.000 0.451 104 K N -0.389 119.982 120.400 -0.049 0.000 2.487 104 K HA 0.004 4.323 4.320 -0.002 0.000 0.192 104 K C 0.864 177.459 176.600 -0.008 0.000 1.027 104 K CA 0.600 56.881 56.287 -0.009 0.000 1.054 104 K CB -0.528 31.962 32.500 -0.016 0.000 0.824 104 K HN 0.531 nan 8.250 nan 0.000 0.510 105 D N 0.682 121.067 120.400 -0.025 0.000 2.882 105 D HA -0.166 4.473 4.640 -0.002 0.000 0.229 105 D C -0.784 175.509 176.300 -0.012 0.000 1.167 105 D CA 0.946 54.935 54.000 -0.017 0.000 0.759 105 D CB -0.787 40.012 40.800 -0.002 0.000 1.088 105 D HN 0.196 nan 8.370 nan 0.000 0.425 106 S N -2.653 113.032 115.700 -0.025 0.000 2.595 106 S HA 0.687 5.156 4.470 -0.002 0.000 0.281 106 S C 0.640 175.217 174.600 -0.038 0.000 1.117 106 S CA 0.403 58.594 58.200 -0.015 0.000 0.873 106 S CB 1.759 64.963 63.200 0.007 0.000 1.108 106 S HN 0.154 nan 8.310 nan 0.000 0.477 107 D N 0.455 120.843 120.400 -0.021 0.000 2.338 107 D HA 0.139 4.778 4.640 -0.002 0.000 0.208 107 D C 0.323 176.609 176.300 -0.024 0.000 0.997 107 D CA 0.575 54.559 54.000 -0.027 0.000 0.880 107 D CB -0.155 40.643 40.800 -0.004 0.000 0.980 107 D HN 0.714 nan 8.370 nan 0.000 0.509 108 D N 0.587 120.983 120.400 -0.007 0.000 2.485 108 D HA 0.322 4.960 4.640 -0.002 0.000 0.229 108 D C -0.740 175.521 176.300 -0.065 0.000 1.101 108 D CA -0.360 53.638 54.000 -0.004 0.000 0.906 108 D CB 1.019 41.846 40.800 0.045 0.000 1.019 108 D HN 0.156 nan 8.370 nan 0.000 0.516 109 V N 2.924 122.788 119.914 -0.084 0.000 2.435 109 V HA 0.342 4.461 4.120 -0.002 0.000 0.290 109 V C -2.137 173.923 176.094 -0.057 0.000 1.030 109 V CA -1.886 60.346 62.300 -0.112 0.000 0.881 109 V CB 1.695 33.484 31.823 -0.057 0.000 0.983 109 V HN 0.376 nan 8.190 nan 0.000 0.445 110 P HA 0.233 nan 4.420 nan 0.000 0.261 110 P C -0.545 176.811 177.300 0.094 0.000 1.203 110 P CA 0.340 63.442 63.100 0.004 0.000 0.767 110 P CB 0.067 31.767 31.700 0.000 0.000 0.785 111 M N 1.168 120.819 119.600 0.086 0.000 2.534 111 M HA 0.641 5.120 4.480 -0.002 0.000 0.280 111 M C -1.889 174.465 176.300 0.090 0.000 1.217 111 M CA -1.059 54.308 55.300 0.113 0.000 0.893 111 M CB 1.913 34.592 32.600 0.132 0.000 1.730 111 M HN -0.162 nan 8.290 nan 0.000 0.483 112 V N 2.254 122.215 119.914 0.079 0.000 2.604 112 V HA 0.557 4.676 4.120 -0.002 0.000 0.305 112 V C -0.955 175.211 176.094 0.121 0.000 1.043 112 V CA -0.774 61.573 62.300 0.078 0.000 0.888 112 V CB 1.892 33.717 31.823 0.004 0.000 0.995 112 V HN 0.822 nan 8.190 nan 0.000 0.429 113 L N 5.716 127.069 121.223 0.217 0.000 2.281 113 L HA 0.558 4.897 4.340 -0.002 0.000 0.285 113 L C -0.393 176.668 176.870 0.319 0.000 1.074 113 L CA 0.446 55.493 54.840 0.346 0.000 0.817 113 L CB 1.168 43.522 42.059 0.492 0.000 1.168 113 L HN 0.472 nan 8.230 nan 0.000 0.434 114 V N 4.805 124.834 119.914 0.192 0.000 2.417 114 V HA 0.595 4.713 4.120 -0.002 0.000 0.291 114 V C 0.621 176.568 176.094 -0.245 0.000 1.024 114 V CA -0.452 61.815 62.300 -0.055 0.000 0.861 114 V CB 1.394 33.119 31.823 -0.164 0.000 0.985 114 V HN 0.888 nan 8.190 nan 0.000 0.436 115 G N 3.124 111.700 108.800 -0.373 0.000 2.607 115 G HA2 0.359 4.317 3.960 -0.002 0.000 0.332 115 G HA3 0.359 4.317 3.960 -0.002 0.000 0.332 115 G C -0.305 174.301 174.900 -0.490 0.000 1.046 115 G CA -0.328 44.274 45.100 -0.831 0.000 1.099 115 G HN 0.607 nan 8.290 nan 0.000 0.451 116 N N 1.283 119.708 118.700 -0.458 0.000 2.434 116 N HA 0.262 5.001 4.740 -0.002 0.000 0.266 116 N C 0.735 176.146 175.510 -0.165 0.000 1.223 116 N CA -0.430 52.474 53.050 -0.244 0.000 0.972 116 N CB 0.473 38.852 38.487 -0.180 0.000 1.207 116 N HN 0.492 nan 8.380 nan 0.000 0.525 117 K N -0.502 119.835 120.400 -0.105 0.000 3.192 117 K HA -0.183 4.135 4.320 -0.002 0.000 0.278 117 K C 0.752 177.319 176.600 -0.056 0.000 1.164 117 K CA 0.765 57.014 56.287 -0.063 0.000 0.816 117 K CB -2.616 29.860 32.500 -0.040 0.000 1.256 117 K HN 0.695 nan 8.250 nan 0.000 0.497 118 C N -0.611 118.646 119.300 -0.071 0.000 2.485 118 C HA -0.021 4.437 4.460 -0.002 0.000 0.283 118 C C 1.878 176.846 174.990 -0.037 0.000 1.478 118 C CA 0.586 59.572 59.018 -0.054 0.000 1.741 118 C CB -0.579 27.119 27.740 -0.070 0.000 1.675 118 C HN 0.568 nan 8.230 nan 0.000 0.573 119 D N 0.765 121.144 120.400 -0.035 0.000 2.347 119 D HA 0.026 4.664 4.640 -0.002 0.000 0.213 119 D C 0.690 176.980 176.300 -0.016 0.000 0.985 119 D CA 0.196 54.181 54.000 -0.025 0.000 0.879 119 D CB -0.145 40.640 40.800 -0.025 0.000 0.919 119 D HN 0.536 nan 8.370 nan 0.000 0.526 120 L N 0.678 121.892 121.223 -0.015 0.000 2.350 120 L HA 0.364 4.703 4.340 -0.002 0.000 0.275 120 L C 1.497 178.365 176.870 -0.004 0.000 1.099 120 L CA -0.517 54.319 54.840 -0.007 0.000 0.808 120 L CB 1.662 43.719 42.059 -0.003 0.000 1.149 120 L HN -0.091 nan 8.230 nan 0.000 0.442 121 A N 2.537 125.357 122.820 -0.001 0.000 2.072 121 A HA 0.174 4.492 4.320 -0.002 0.000 0.216 121 A C 1.427 179.012 177.584 0.002 0.000 1.156 121 A CA 0.796 52.832 52.037 -0.001 0.000 0.701 121 A CB -0.133 18.866 19.000 -0.001 0.000 0.816 121 A HN 0.736 nan 8.150 nan 0.000 0.458 122 A N 0.690 123.513 122.820 0.005 0.000 3.077 122 A HA 0.344 4.662 4.320 -0.002 0.000 0.255 122 A C 0.659 178.249 177.584 0.011 0.000 1.728 122 A CA -0.430 51.612 52.037 0.008 0.000 1.383 122 A CB -0.811 18.196 19.000 0.011 0.000 1.097 122 A HN 0.447 nan 8.150 nan 0.000 0.634 123 R N 0.904 121.408 120.500 0.007 0.000 2.316 123 R HA 0.202 4.541 4.340 -0.002 0.000 0.314 123 R C 0.770 177.070 176.300 0.000 0.000 1.069 123 R CA 0.924 57.029 56.100 0.009 0.000 0.959 123 R CB 0.418 30.721 30.300 0.005 0.000 0.987 123 R HN 0.478 nan 8.270 nan 0.000 0.446 124 T N -0.272 114.283 114.554 0.002 0.000 2.985 124 T HA 0.155 4.504 4.350 -0.002 0.000 0.254 124 T C 0.226 174.888 174.700 -0.063 0.000 1.021 124 T CA -0.227 61.864 62.100 -0.015 0.000 0.957 124 T CB 0.540 69.411 68.868 0.006 0.000 1.047 124 T HN 0.216 nan 8.240 nan 0.000 0.511 125 V N 2.608 122.474 119.914 -0.079 0.000 2.334 125 V HA 0.389 4.508 4.120 -0.002 0.000 0.281 125 V C -0.275 175.720 176.094 -0.166 0.000 1.016 125 V CA -1.126 61.033 62.300 -0.235 0.000 0.832 125 V CB 1.170 32.788 31.823 -0.342 0.000 0.999 125 V HN 0.399 nan 8.190 nan 0.000 0.439 126 E N 2.136 122.222 120.200 -0.189 0.000 2.383 126 E HA 0.114 4.463 4.350 -0.002 0.000 0.264 126 E C 1.165 177.694 176.600 -0.120 0.000 1.050 126 E CA 0.142 56.474 56.400 -0.113 0.000 0.896 126 E CB 0.985 30.627 29.700 -0.097 0.000 0.982 126 E HN 0.652 nan 8.360 nan 0.000 0.424 127 S N 2.853 118.544 115.700 -0.016 0.000 2.374 127 S HA -0.275 4.194 4.470 -0.002 0.000 0.227 127 S C 1.906 176.470 174.600 -0.060 0.000 1.037 127 S CA 1.752 59.986 58.200 0.056 0.000 1.024 127 S CB -0.040 63.248 63.200 0.148 0.000 0.861 127 S HN 0.569 nan 8.310 nan 0.000 0.456 128 R N 0.293 120.759 120.500 -0.057 0.000 2.091 128 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 128 R C 2.586 178.815 176.300 -0.119 0.000 1.136 128 R CA 1.930 57.990 56.100 -0.066 0.000 0.959 128 R CB -0.337 29.935 30.300 -0.047 0.000 0.856 128 R HN 0.572 nan 8.270 nan 0.000 0.437 129 Q N -0.489 119.209 119.800 -0.171 0.000 2.061 129 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 129 Q C 2.149 178.054 176.000 -0.159 0.000 0.984 129 Q CA 1.938 57.632 55.803 -0.182 0.000 0.846 129 Q CB -0.171 28.362 28.738 -0.342 0.000 0.902 129 Q HN 0.463 nan 8.270 nan 0.000 0.421 130 A N 0.749 123.347 122.820 -0.369 0.000 1.930 130 A HA -0.236 4.082 4.320 -0.002 0.000 0.217 130 A C 1.945 179.256 177.584 -0.455 0.000 1.175 130 A CA 1.385 53.152 52.037 -0.450 0.000 0.627 130 A CB -0.414 17.956 19.000 -1.050 0.000 0.815 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 Q N -0.322 119.259 119.800 -0.365 0.000 2.084 131 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 131 Q C 1.496 177.448 176.000 -0.081 0.000 0.978 131 Q CA 1.521 57.255 55.803 -0.115 0.000 0.844 131 Q CB -0.257 28.476 28.738 -0.010 0.000 0.898 131 Q HN 0.589 nan 8.270 nan 0.000 0.426 132 D N 0.631 120.973 120.400 -0.096 0.000 2.117 132 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 132 D C 1.819 178.028 176.300 -0.151 0.000 0.987 132 D CA 0.729 54.674 54.000 -0.092 0.000 0.829 132 D CB -0.239 40.515 40.800 -0.077 0.000 0.961 132 D HN 0.081 nan 8.370 nan 0.000 0.460 133 L N 0.981 122.097 121.223 -0.179 0.000 2.017 133 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 133 L C 2.134 178.721 176.870 -0.472 0.000 1.073 133 L CA 1.907 56.526 54.840 -0.367 0.000 0.745 133 L CB -0.922 40.959 42.059 -0.296 0.000 0.894 133 L HN -0.004 nan 8.230 nan 0.000 0.432 134 A N -0.422 122.290 122.820 -0.181 0.000 1.908 134 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 134 A C 2.537 180.120 177.584 -0.002 0.000 1.181 134 A CA 1.900 53.937 52.037 0.000 0.000 0.627 134 A CB -0.702 18.382 19.000 0.140 0.000 0.818 134 A HN 0.534 nan 8.150 nan 0.000 0.445 135 R N 0.377 120.854 120.500 -0.038 0.000 2.096 135 R HA -0.145 4.193 4.340 -0.002 0.000 0.235 135 R C 2.375 178.659 176.300 -0.028 0.000 1.127 135 R CA 2.049 58.142 56.100 -0.012 0.000 0.968 135 R CB -0.339 29.950 30.300 -0.018 0.000 0.861 135 R HN 0.631 nan 8.270 nan 0.000 0.440 136 S N -0.752 114.873 115.700 -0.125 0.000 2.423 136 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 136 S C 1.391 176.013 174.600 0.037 0.000 1.014 136 S CA 0.632 58.766 58.200 -0.110 0.000 0.965 136 S CB -0.253 62.806 63.200 -0.235 0.000 0.785 136 S HN 0.430 nan 8.310 nan 0.000 0.495 137 Y N 1.698 122.015 120.300 0.028 0.000 2.500 137 Y HA 0.396 4.945 4.550 -0.003 0.000 0.270 137 Y C 2.053 177.973 175.900 0.033 0.000 1.134 137 Y CA -0.885 57.234 58.100 0.032 0.000 1.293 137 Y CB -0.834 37.648 38.460 0.038 0.000 1.063 137 Y HN 0.414 nan 8.280 nan 0.000 0.534 138 G N 1.527 110.431 108.800 0.173 0.000 2.198 138 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 138 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 138 G C 0.167 175.142 174.900 0.125 0.000 1.042 138 G CA 0.539 45.711 45.100 0.120 0.000 0.791 138 G HN 0.497 nan 8.290 nan 0.000 0.502 139 I N -3.418 117.246 120.570 0.157 0.000 3.002 139 I HA 0.851 5.019 4.170 -0.002 0.000 0.310 139 I C -2.551 173.655 176.117 0.149 0.000 1.087 139 I CA -3.384 58.004 61.300 0.147 0.000 1.017 139 I CB 2.009 40.112 38.000 0.172 0.000 1.226 139 I HN -0.129 nan 8.210 nan 0.000 0.443 140 P HA 0.161 nan 4.420 nan 0.000 0.274 140 P C -1.722 175.700 177.300 0.204 0.000 1.231 140 P CA 0.251 63.429 63.100 0.131 0.000 0.790 140 P CB 0.203 31.949 31.700 0.077 0.000 0.951 141 Y N 2.948 123.289 120.300 0.068 0.000 2.341 141 Y HA 0.632 5.180 4.550 -0.003 0.000 0.338 141 Y C -1.053 174.872 175.900 0.042 0.000 0.965 141 Y CA -0.919 57.230 58.100 0.082 0.000 1.108 141 Y CB 0.802 39.328 38.460 0.109 0.000 1.180 141 Y HN 0.195 nan 8.280 nan 0.000 0.458 142 I N 5.713 125.909 120.570 -0.622 0.000 2.533 142 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 142 I C -0.846 174.824 176.117 -0.745 0.000 1.056 142 I CA -0.940 60.005 61.300 -0.590 0.000 1.057 142 I CB 2.261 40.093 38.000 -0.281 0.000 1.240 142 I HN 0.535 nan 8.210 nan 0.000 0.423 143 E N 4.147 123.985 120.200 -0.603 0.000 2.249 143 E HA 0.466 4.814 4.350 -0.002 0.000 0.280 143 E C -0.526 175.921 176.600 -0.254 0.000 1.016 143 E CA -0.370 55.790 56.400 -0.401 0.000 0.830 143 E CB 2.089 31.636 29.700 -0.254 0.000 1.081 143 E HN 0.695 nan 8.360 nan 0.000 0.395 144 T N -1.046 113.376 114.554 -0.220 0.000 2.887 144 T HA 0.556 4.904 4.350 -0.002 0.000 0.292 144 T C -0.431 174.194 174.700 -0.125 0.000 1.087 144 T CA -0.931 61.072 62.100 -0.162 0.000 1.009 144 T CB 1.840 70.609 68.868 -0.164 0.000 1.203 144 T HN 0.221 nan 8.240 nan 0.000 0.518 145 S N -0.503 115.141 115.700 -0.093 0.000 2.737 145 S HA 0.569 5.038 4.470 -0.002 0.000 0.269 145 S C 1.040 175.607 174.600 -0.055 0.000 1.150 145 S CA -0.145 58.013 58.200 -0.070 0.000 1.077 145 S CB 0.503 63.668 63.200 -0.058 0.000 1.075 145 S HN 1.167 nan 8.310 nan 0.000 0.476 146 A N 4.682 127.473 122.820 -0.049 0.000 2.070 146 A HA -0.048 4.271 4.320 -0.002 0.000 0.220 146 A C 2.000 179.567 177.584 -0.029 0.000 1.159 146 A CA 1.554 53.569 52.037 -0.037 0.000 0.656 146 A CB -0.313 18.667 19.000 -0.034 0.000 0.800 146 A HN 0.774 nan 8.150 nan 0.000 0.453 147 K N -0.498 119.886 120.400 -0.026 0.000 2.021 147 K HA -0.100 4.218 4.320 -0.002 0.000 0.205 147 K C 1.991 178.581 176.600 -0.016 0.000 1.047 147 K CA 1.768 58.046 56.287 -0.015 0.000 0.943 147 K CB -0.195 32.297 32.500 -0.014 0.000 0.725 147 K HN 0.557 nan 8.250 nan 0.000 0.439 148 T N -2.457 112.082 114.554 -0.024 0.000 3.065 148 T HA 0.131 4.479 4.350 -0.002 0.000 0.252 148 T C 1.003 175.684 174.700 -0.032 0.000 1.099 148 T CA 0.387 62.472 62.100 -0.025 0.000 1.063 148 T CB 0.153 69.004 68.868 -0.028 0.000 0.948 148 T HN 0.465 nan 8.240 nan 0.000 0.506 149 R N -0.062 120.415 120.500 -0.039 0.000 3.728 149 R HA -0.178 4.161 4.340 -0.002 0.000 0.478 149 R C 0.136 176.400 176.300 -0.059 0.000 0.932 149 R CA 0.883 56.954 56.100 -0.048 0.000 1.317 149 R CB -1.992 28.280 30.300 -0.046 0.000 1.987 149 R HN 0.708 nan 8.270 nan 0.000 0.509 150 Q N 0.087 119.852 119.800 -0.058 0.000 2.269 150 Q HA 0.157 4.496 4.340 -0.002 0.000 0.300 150 Q C 1.171 177.119 176.000 -0.086 0.000 1.070 150 Q CA 1.605 57.367 55.803 -0.068 0.000 0.957 150 Q CB 0.279 28.980 28.738 -0.063 0.000 1.131 150 Q HN 0.482 nan 8.270 nan 0.000 0.377 151 G N 2.485 111.228 108.800 -0.095 0.000 2.189 151 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.267 151 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.267 151 G C 0.635 175.468 174.900 -0.112 0.000 0.975 151 G CA 0.443 45.475 45.100 -0.114 0.000 0.644 151 G HN 0.565 nan 8.290 nan 0.000 0.537 152 V N 0.388 120.252 119.914 -0.083 0.000 2.237 152 V HA -0.175 3.943 4.120 -0.002 0.000 0.245 152 V C 2.574 178.685 176.094 0.029 0.000 1.046 152 V CA 2.776 65.067 62.300 -0.015 0.000 1.007 152 V CB -0.591 31.238 31.823 0.009 0.000 0.638 152 V HN 0.576 nan 8.190 nan 0.000 0.445 153 E N 0.023 120.148 120.200 -0.124 0.000 2.085 153 E HA -0.270 4.078 4.350 -0.002 0.000 0.194 153 E C 2.000 178.388 176.600 -0.353 0.000 0.994 153 E CA 1.669 57.845 56.400 -0.373 0.000 0.801 153 E CB -0.261 29.085 29.700 -0.589 0.000 0.743 153 E HN 0.613 nan 8.360 nan 0.000 0.453 154 D N 0.336 120.608 120.400 -0.212 0.000 2.149 154 D HA -0.152 4.486 4.640 -0.002 0.000 0.198 154 D C 1.791 178.055 176.300 -0.059 0.000 0.990 154 D CA 1.294 55.227 54.000 -0.112 0.000 0.839 154 D CB -0.306 40.435 40.800 -0.098 0.000 0.948 154 D HN 0.183 nan 8.370 nan 0.000 0.460 155 A N 0.177 122.935 122.820 -0.104 0.000 1.845 155 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 155 A C 2.101 179.592 177.584 -0.154 0.000 1.195 155 A CA 1.165 53.092 52.037 -0.183 0.000 0.616 155 A CB -1.088 17.716 19.000 -0.327 0.000 0.832 155 A HN 0.165 nan 8.150 nan 0.000 0.443 156 F N -1.653 118.286 119.950 -0.018 0.000 2.102 156 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 156 F C 2.350 178.240 175.800 0.151 0.000 1.105 156 F CA 1.471 59.503 58.000 0.053 0.000 1.239 156 F CB -0.761 38.280 39.000 0.067 0.000 0.991 156 F HN 0.239 nan 8.300 nan 0.000 0.474 157 Y N 0.314 120.673 120.300 0.099 0.000 2.181 157 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 157 Y C 2.734 178.609 175.900 -0.041 0.000 1.146 157 Y CA 1.340 59.441 58.100 0.001 0.000 1.164 157 Y CB -1.725 36.734 38.460 -0.003 0.000 0.982 157 Y HN 0.003 nan 8.280 nan 0.000 0.515 158 T N 0.600 115.236 114.554 0.136 0.000 2.788 158 T HA -0.170 4.178 4.350 -0.002 0.000 0.268 158 T C 2.054 176.762 174.700 0.015 0.000 1.044 158 T CA 1.267 63.396 62.100 0.048 0.000 1.139 158 T CB -0.632 68.245 68.868 0.016 0.000 0.867 158 T HN 0.181 nan 8.240 nan 0.000 0.454 159 L N 1.285 122.512 121.223 0.007 0.000 2.046 159 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 159 L C 2.393 179.239 176.870 -0.040 0.000 1.077 159 L CA 1.474 56.309 54.840 -0.009 0.000 0.747 159 L CB -0.758 41.289 42.059 -0.020 0.000 0.896 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 V N 0.155 120.008 119.914 -0.100 0.000 2.332 160 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 160 V C 2.691 178.638 176.094 -0.244 0.000 1.055 160 V CA 2.131 64.237 62.300 -0.323 0.000 1.038 160 V CB -0.724 30.786 31.823 -0.523 0.000 0.651 160 V HN 0.483 nan 8.190 nan 0.000 0.450 161 R N -0.397 120.028 120.500 -0.124 0.000 2.189 161 R HA -0.084 4.255 4.340 -0.002 0.000 0.223 161 R C 2.158 178.458 176.300 -0.001 0.000 1.092 161 R CA 0.802 56.868 56.100 -0.057 0.000 0.989 161 R CB -0.167 30.119 30.300 -0.024 0.000 0.876 161 R HN 0.530 nan 8.270 nan 0.000 0.457 162 E N 0.865 121.071 120.200 0.010 0.000 2.112 162 E HA -0.067 4.281 4.350 -0.002 0.000 0.190 162 E C 2.029 178.682 176.600 0.089 0.000 0.979 162 E CA 0.761 57.190 56.400 0.049 0.000 0.814 162 E CB 0.032 29.759 29.700 0.044 0.000 0.762 162 E HN 0.363 nan 8.360 nan 0.000 0.460 163 I N 0.768 121.388 120.570 0.083 0.000 2.361 163 I HA -0.240 3.928 4.170 -0.002 0.000 0.251 163 I C 2.339 178.588 176.117 0.221 0.000 1.133 163 I CA 0.997 62.407 61.300 0.183 0.000 1.413 163 I CB -0.150 37.980 38.000 0.216 0.000 1.073 163 I HN -0.030 nan 8.210 nan 0.000 0.424 164 R N 0.331 120.916 120.500 0.142 0.000 2.148 164 R HA -0.101 4.238 4.340 -0.002 0.000 0.223 164 R C 2.135 178.493 176.300 0.097 0.000 1.088 164 R CA 0.818 56.995 56.100 0.128 0.000 0.985 164 R CB -0.140 30.206 30.300 0.078 0.000 0.880 164 R HN 0.489 nan 8.270 nan 0.000 0.451 165 Q N -0.682 119.179 119.800 0.102 0.000 2.245 165 Q HA -0.073 4.265 4.340 -0.002 0.000 0.201 165 Q C 0.522 176.595 176.000 0.122 0.000 0.955 165 Q CA 0.832 56.691 55.803 0.093 0.000 0.870 165 Q CB 0.093 28.883 28.738 0.086 0.000 0.945 165 Q HN 0.432 nan 8.270 nan 0.000 0.461 166 H N 0.000 119.103 119.070 0.055 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.799 29.762 0.062 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496