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 1xz4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TAFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.821 125.062 121.223 0.030 0.000 2.462 2 L HA 0.503 4.843 4.340 -0.001 0.000 0.272 2 L C 1.317 178.202 176.870 0.026 0.000 1.166 2 L CA -0.094 54.771 54.840 0.041 0.000 0.880 2 L CB 0.877 42.977 42.059 0.068 0.000 1.142 2 L HN 1.082 nan 8.230 nan 0.000 0.473 3 S N 3.326 119.039 115.700 0.021 0.000 2.669 3 S HA 0.376 4.846 4.470 -0.001 0.000 0.270 3 S C -1.845 172.761 174.600 0.010 0.000 1.225 3 S CA -1.280 56.927 58.200 0.012 0.000 0.991 3 S CB 1.342 64.547 63.200 0.007 0.000 0.987 3 S HN 0.371 nan 8.310 nan 0.000 0.552 4 P HA -0.047 nan 4.420 nan 0.000 0.216 4 P C 1.554 178.853 177.300 -0.000 0.000 1.150 4 P CA 1.962 65.063 63.100 0.002 0.000 0.837 4 P CB -0.293 31.408 31.700 0.001 0.000 0.786 5 A N -0.193 122.627 122.820 0.000 0.000 1.933 5 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 5 A C 2.026 179.610 177.584 -0.001 0.000 1.175 5 A CA 1.985 54.021 52.037 -0.001 0.000 0.628 5 A CB -1.325 17.674 19.000 -0.002 0.000 0.814 5 A HN 0.103 nan 8.150 nan 0.000 0.444 6 D N -0.177 120.226 120.400 0.006 0.000 2.117 6 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 6 D C 1.917 178.215 176.300 -0.004 0.000 0.982 6 D CA 1.370 55.377 54.000 0.012 0.000 0.828 6 D CB -0.248 40.572 40.800 0.032 0.000 0.967 6 D HN 0.494 nan 8.370 nan 0.000 0.464 7 K N 0.086 120.483 120.400 -0.006 0.000 2.097 7 K HA -0.057 4.263 4.320 -0.001 0.000 0.206 7 K C 2.173 178.750 176.600 -0.038 0.000 1.049 7 K CA 1.048 57.319 56.287 -0.028 0.000 0.933 7 K CB -0.090 32.403 32.500 -0.013 0.000 0.717 7 K HN 0.027 nan 8.250 nan 0.000 0.442 8 T N 1.428 115.970 114.554 -0.020 0.000 2.708 8 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 8 T C 1.541 176.233 174.700 -0.013 0.000 1.037 8 T CA 1.338 63.429 62.100 -0.015 0.000 1.146 8 T CB -0.254 68.610 68.868 -0.007 0.000 0.865 8 T HN 0.193 nan 8.240 nan 0.000 0.435 9 N N 0.977 119.671 118.700 -0.011 0.000 2.104 9 N HA -0.070 4.669 4.740 -0.001 0.000 0.190 9 N C 1.948 177.456 175.510 -0.003 0.000 1.024 9 N CA 0.742 53.791 53.050 -0.002 0.000 0.853 9 N CB -0.869 37.618 38.487 0.000 0.000 1.008 9 N HN 0.186 nan 8.380 nan 0.000 0.424 10 V N 1.663 121.547 119.914 -0.050 0.000 2.343 10 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 10 V C 2.193 178.248 176.094 -0.064 0.000 1.051 10 V CA 1.466 63.695 62.300 -0.119 0.000 1.036 10 V CB -0.326 31.271 31.823 -0.377 0.000 0.654 10 V HN 0.322 nan 8.190 nan 0.000 0.451 11 K N 0.092 120.454 120.400 -0.063 0.000 2.057 11 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 11 K C 2.292 178.922 176.600 0.050 0.000 1.049 11 K CA 1.533 57.816 56.287 -0.007 0.000 0.931 11 K CB -0.403 32.083 32.500 -0.023 0.000 0.714 11 K HN 0.485 nan 8.250 nan 0.000 0.440 12 A N 1.600 124.441 122.820 0.036 0.000 1.873 12 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 12 A C 2.411 180.037 177.584 0.071 0.000 1.186 12 A CA 1.815 53.880 52.037 0.046 0.000 0.616 12 A CB -0.723 18.296 19.000 0.032 0.000 0.823 12 A HN 0.328 nan 8.150 nan 0.000 0.442 13 A N -1.589 121.286 122.820 0.091 0.000 1.883 13 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 13 A C 2.158 179.825 177.584 0.140 0.000 1.186 13 A CA 1.423 53.535 52.037 0.124 0.000 0.624 13 A CB -0.916 18.182 19.000 0.164 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.444 14 W N 0.586 121.886 121.300 -0.001 0.000 2.425 14 W HA -0.084 4.575 4.660 -0.001 0.000 0.277 14 W C 2.112 178.640 176.519 0.014 0.000 1.231 14 W CA 1.225 58.575 57.345 0.007 0.000 1.248 14 W CB -0.296 29.139 29.460 -0.042 0.000 1.117 14 W HN 0.416 nan 8.180 nan 0.000 0.568 15 G N 0.543 109.410 108.800 0.112 0.000 2.422 15 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 15 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 15 G C 1.643 176.531 174.900 -0.021 0.000 1.146 15 G CA 0.676 45.803 45.100 0.045 0.000 0.769 15 G HN 0.017 nan 8.290 nan 0.000 0.547 16 K N 0.375 120.768 120.400 -0.012 0.000 2.148 16 K HA 0.008 4.328 4.320 -0.001 0.000 0.204 16 K C 2.645 179.215 176.600 -0.050 0.000 1.050 16 K CA 0.676 56.958 56.287 -0.009 0.000 0.942 16 K CB -0.414 32.100 32.500 0.023 0.000 0.724 16 K HN 0.254 nan 8.250 nan 0.000 0.446 17 V N 0.378 120.192 119.914 -0.165 0.000 2.295 17 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 17 V C 1.933 177.843 176.094 -0.307 0.000 1.049 17 V CA 1.686 63.809 62.300 -0.295 0.000 1.024 17 V CB -1.152 30.222 31.823 -0.748 0.000 0.648 17 V HN 0.639 nan 8.190 nan 0.000 0.447 18 G N 0.428 109.052 108.800 -0.294 0.000 2.698 18 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.337 18 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.337 18 G C 1.203 175.956 174.900 -0.245 0.000 1.286 18 G CA 1.142 46.124 45.100 -0.196 0.000 1.000 18 G HN 1.176 nan 8.290 nan 0.000 0.547 19 A N -1.112 121.549 122.820 -0.265 0.000 2.216 19 A HA 0.144 4.463 4.320 -0.001 0.000 0.214 19 A C 1.739 179.028 177.584 -0.491 0.000 1.160 19 A CA 1.858 53.692 52.037 -0.339 0.000 0.725 19 A CB -0.433 18.363 19.000 -0.340 0.000 0.784 19 A HN 0.701 nan 8.150 nan 0.000 0.472 20 H N -0.954 117.839 119.070 -0.461 0.000 2.539 20 H HA 0.286 4.841 4.556 -0.001 0.000 0.269 20 H C 2.240 177.052 175.328 -0.861 0.000 0.980 20 H CA 0.552 56.163 56.048 -0.728 0.000 1.152 20 H CB -0.082 29.007 29.762 -1.122 0.000 1.407 20 H HN 0.552 nan 8.280 nan 0.000 0.564 21 A N 1.074 123.601 122.820 -0.490 0.000 1.884 21 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 21 A C 2.768 180.261 177.584 -0.153 0.000 1.197 21 A CA 1.994 53.836 52.037 -0.326 0.000 0.637 21 A CB -1.206 17.737 19.000 -0.096 0.000 0.827 21 A HN 0.469 nan 8.150 nan 0.000 0.450 22 G N -0.973 107.757 108.800 -0.116 0.000 2.418 22 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 22 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 22 G C 1.500 176.381 174.900 -0.032 0.000 1.158 22 G CA 1.115 46.190 45.100 -0.042 0.000 0.771 22 G HN 0.698 nan 8.290 nan 0.000 0.545 23 E N -0.367 119.783 120.200 -0.085 0.000 2.077 23 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 23 E C 2.055 178.724 176.600 0.114 0.000 0.989 23 E CA 0.773 57.170 56.400 -0.005 0.000 0.800 23 E CB -0.301 29.386 29.700 -0.022 0.000 0.746 23 E HN 0.735 nan 8.360 nan 0.000 0.452 24 Y N -0.423 119.812 120.300 -0.108 0.000 2.242 24 Y HA -0.075 4.474 4.550 -0.001 0.000 0.291 24 Y C 2.543 178.424 175.900 -0.032 0.000 1.137 24 Y CA 0.123 58.146 58.100 -0.128 0.000 1.181 24 Y CB -0.151 38.183 38.460 -0.211 0.000 0.989 24 Y HN 0.220 nan 8.280 nan 0.000 0.527 25 G N 0.176 109.068 108.800 0.153 0.000 2.418 25 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 25 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 25 G C 1.827 176.767 174.900 0.067 0.000 1.158 25 G CA 0.935 46.101 45.100 0.110 0.000 0.771 25 G HN 0.434 nan 8.290 nan 0.000 0.545 26 A N 0.609 123.471 122.820 0.070 0.000 1.898 26 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 26 A C 2.139 179.767 177.584 0.073 0.000 1.181 26 A CA 1.944 54.022 52.037 0.068 0.000 0.620 26 A CB -0.444 18.593 19.000 0.063 0.000 0.819 26 A HN 0.479 nan 8.150 nan 0.000 0.442 27 E N 0.033 120.287 120.200 0.089 0.000 2.077 27 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 27 E C 2.125 178.746 176.600 0.034 0.000 0.989 27 E CA 1.128 57.579 56.400 0.085 0.000 0.800 27 E CB -0.272 29.494 29.700 0.109 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.452 28 A N 1.035 123.868 122.820 0.022 0.000 1.908 28 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 28 A C 2.213 179.743 177.584 -0.090 0.000 1.181 28 A CA 1.323 53.349 52.037 -0.017 0.000 0.627 28 A CB -0.682 18.327 19.000 0.015 0.000 0.818 28 A HN 0.317 nan 8.150 nan 0.000 0.445 29 L N -0.993 120.154 121.223 -0.126 0.000 2.046 29 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 29 L C 2.637 179.268 176.870 -0.399 0.000 1.077 29 L CA 1.820 56.438 54.840 -0.370 0.000 0.747 29 L CB -0.498 41.424 42.059 -0.228 0.000 0.896 29 L HN 0.575 nan 8.230 nan 0.000 0.432 30 E N 0.376 120.548 120.200 -0.047 0.000 2.072 30 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 30 E C 2.375 178.999 176.600 0.040 0.000 0.985 30 E CA 0.830 57.296 56.400 0.109 0.000 0.801 30 E CB 0.138 29.937 29.700 0.166 0.000 0.750 30 E HN 0.339 nan 8.360 nan 0.000 0.452 31 R N 0.110 120.600 120.500 -0.017 0.000 2.083 31 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 31 R C 2.566 178.847 176.300 -0.032 0.000 1.137 31 R CA 1.888 57.969 56.100 -0.031 0.000 0.951 31 R CB -0.387 29.890 30.300 -0.038 0.000 0.851 31 R HN 0.333 nan 8.270 nan 0.000 0.434 32 M N 0.066 119.627 119.600 -0.064 0.000 2.065 32 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 32 M C 1.563 177.886 176.300 0.039 0.000 1.069 32 M CA 1.883 57.185 55.300 0.003 0.000 1.110 32 M CB -0.108 32.385 32.600 -0.178 0.000 1.328 32 M HN 0.023 nan 8.290 nan 0.000 0.405 33 F N 0.508 120.502 119.950 0.073 0.000 2.171 33 F HA -0.161 4.366 4.527 0.000 0.000 0.300 33 F C 2.116 177.931 175.800 0.025 0.000 1.090 33 F CA 1.230 59.259 58.000 0.049 0.000 1.293 33 F CB -0.967 38.036 39.000 0.004 0.000 1.013 33 F HN 0.175 nan 8.300 nan 0.000 0.486 34 L N -1.658 119.659 121.223 0.156 0.000 2.209 34 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 34 L C 2.323 179.157 176.870 -0.061 0.000 1.094 34 L CA 0.776 55.645 54.840 0.050 0.000 0.790 34 L CB -0.502 41.569 42.059 0.020 0.000 0.932 34 L HN -0.003 nan 8.230 nan 0.000 0.447 35 S N -0.776 114.819 115.700 -0.176 0.000 2.425 35 S HA 0.072 4.542 4.470 -0.001 0.000 0.225 35 S C 0.412 174.623 174.600 -0.648 0.000 1.024 35 S CA 0.724 58.621 58.200 -0.505 0.000 0.951 35 S CB 0.078 62.772 63.200 -0.844 0.000 0.796 35 S HN 0.200 nan 8.310 nan 0.000 0.498 36 F N 0.943 120.934 119.950 0.067 0.000 2.660 36 F HA 0.370 4.896 4.527 -0.001 0.000 0.352 36 F C -2.289 173.574 175.800 0.105 0.000 1.257 36 F CA -2.068 55.973 58.000 0.069 0.000 1.200 36 F CB 1.494 40.526 39.000 0.054 0.000 1.473 36 F HN -0.033 nan 8.300 nan 0.000 0.561 37 P HA -0.149 nan 4.420 nan 0.000 0.222 37 P C 1.752 179.160 177.300 0.180 0.000 1.147 37 P CA 1.403 64.610 63.100 0.179 0.000 0.790 37 P CB -0.175 31.590 31.700 0.108 0.000 0.780 38 T N -3.244 111.417 114.554 0.178 0.000 2.881 38 T HA -0.165 4.185 4.350 -0.001 0.000 0.270 38 T C 1.712 176.514 174.700 0.169 0.000 1.068 38 T CA 1.941 64.128 62.100 0.144 0.000 1.131 38 T CB -1.867 67.071 68.868 0.117 0.000 0.871 38 T HN 0.247 nan 8.240 nan 0.000 0.479 39 T N 0.233 114.928 114.554 0.234 0.000 2.977 39 T HA -0.006 4.343 4.350 -0.001 0.000 0.271 39 T C 1.765 176.714 174.700 0.416 0.000 1.105 39 T CA 0.785 63.059 62.100 0.290 0.000 1.116 39 T CB -0.526 68.525 68.868 0.305 0.000 0.878 39 T HN 0.471 nan 8.240 nan 0.000 0.509 40 K N 1.260 121.863 120.400 0.339 0.000 2.283 40 K HA -0.051 4.268 4.320 -0.001 0.000 0.202 40 K C 2.550 179.247 176.600 0.161 0.000 1.048 40 K CA 1.546 57.954 56.287 0.202 0.000 0.948 40 K CB -0.409 32.115 32.500 0.039 0.000 0.742 40 K HN 0.695 nan 8.250 nan 0.000 0.458 41 T N -1.511 113.123 114.554 0.135 0.000 3.007 41 T HA 0.015 4.364 4.350 -0.001 0.000 0.270 41 T C 1.884 176.603 174.700 0.032 0.000 1.107 41 T CA 0.821 62.965 62.100 0.073 0.000 1.118 41 T CB -0.020 68.881 68.868 0.055 0.000 0.889 41 T HN 0.129 nan 8.240 nan 0.000 0.506 42 A N 0.352 123.188 122.820 0.027 0.000 2.208 42 A HA 0.441 4.761 4.320 -0.001 0.000 0.209 42 A C 0.620 177.921 177.584 -0.472 0.000 1.161 42 A CA -0.005 51.901 52.037 -0.219 0.000 0.782 42 A CB -0.457 18.344 19.000 -0.333 0.000 0.816 42 A HN 0.557 nan 8.150 nan 0.000 0.477 43 F N -0.476 119.403 119.950 -0.118 0.000 2.577 43 F HA 0.290 4.816 4.527 -0.002 0.000 0.342 43 F C -1.720 173.990 175.800 -0.150 0.000 1.479 43 F CA -1.725 56.081 58.000 -0.324 0.000 1.110 43 F CB 1.304 39.862 39.000 -0.737 0.000 1.306 43 F HN 0.061 nan 8.300 nan 0.000 0.554 44 P HA -0.150 nan 4.420 nan 0.000 0.229 44 P C 1.073 178.528 177.300 0.258 0.000 1.160 44 P CA 1.417 64.625 63.100 0.181 0.000 0.777 44 P CB -0.096 31.678 31.700 0.123 0.000 0.814 45 H N -2.562 116.589 119.070 0.135 0.000 2.539 45 H HA 0.236 4.792 4.556 -0.000 0.000 0.267 45 H C 0.483 175.994 175.328 0.303 0.000 0.982 45 H CA -0.800 55.359 56.048 0.185 0.000 1.146 45 H CB -1.275 28.600 29.762 0.188 0.000 1.382 45 H HN 0.121 nan 8.280 nan 0.000 0.577 46 F N 1.702 121.474 119.950 -0.297 0.000 2.371 46 F HA 0.167 4.692 4.527 -0.003 0.000 0.329 46 F C 0.662 176.364 175.800 -0.163 0.000 1.107 46 F CA -1.202 56.635 58.000 -0.271 0.000 1.137 46 F CB 1.160 39.965 39.000 -0.325 0.000 1.214 46 F HN -0.006 nan 8.300 nan 0.000 0.536 47 D N 3.176 123.543 120.400 -0.054 0.000 2.316 47 D HA 0.186 4.825 4.640 -0.001 0.000 0.245 47 D C 0.094 176.355 176.300 -0.064 0.000 1.171 47 D CA 0.086 54.050 54.000 -0.060 0.000 0.856 47 D CB 0.859 41.608 40.800 -0.084 0.000 1.090 47 D HN 0.443 nan 8.370 nan 0.000 0.476 48 L N 2.479 123.654 121.223 -0.080 0.000 2.667 48 L HA 0.114 4.454 4.340 -0.001 0.000 0.232 48 L C 0.901 177.747 176.870 -0.039 0.000 1.138 48 L CA -0.270 54.487 54.840 -0.137 0.000 0.921 48 L CB -0.112 41.742 42.059 -0.342 0.000 1.180 48 L HN 0.294 nan 8.230 nan 0.000 0.487 49 S N -1.733 113.960 115.700 -0.011 0.000 2.589 49 S HA 0.032 4.501 4.470 -0.001 0.000 0.265 49 S C 0.067 174.714 174.600 0.079 0.000 1.342 49 S CA -0.520 57.702 58.200 0.037 0.000 1.005 49 S CB 0.504 63.717 63.200 0.023 0.000 0.909 49 S HN 0.245 nan 8.310 nan 0.000 0.555 50 H N 0.603 119.683 119.070 0.016 0.000 3.034 50 H HA 0.356 4.911 4.556 -0.001 0.000 0.324 50 H C 1.593 176.932 175.328 0.018 0.000 1.015 50 H CA 1.356 57.419 56.048 0.026 0.000 1.429 50 H CB -0.402 29.372 29.762 0.020 0.000 1.429 50 H HN 1.131 nan 8.280 nan 0.000 0.585 51 G N 3.268 111.811 108.800 -0.429 0.000 2.162 51 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 51 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 51 G C 0.506 175.315 174.900 -0.151 0.000 0.976 51 G CA 0.652 45.538 45.100 -0.356 0.000 0.655 51 G HN 1.111 nan 8.290 nan 0.000 0.533 52 S N 0.013 115.658 115.700 -0.092 0.000 2.563 52 S HA 0.565 5.035 4.470 -0.001 0.000 0.284 52 S C 1.881 176.431 174.600 -0.083 0.000 1.331 52 S CA 0.632 58.786 58.200 -0.077 0.000 1.047 52 S CB 1.448 64.605 63.200 -0.072 0.000 0.859 52 S HN 1.788 nan 8.310 nan 0.000 0.514 53 A N 2.975 125.739 122.820 -0.093 0.000 1.933 53 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 53 A C 2.332 179.845 177.584 -0.119 0.000 1.175 53 A CA 1.697 53.680 52.037 -0.089 0.000 0.628 53 A CB -0.911 18.037 19.000 -0.085 0.000 0.814 53 A HN 0.961 nan 8.150 nan 0.000 0.444 54 Q N -0.621 119.048 119.800 -0.219 0.000 2.079 54 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 54 Q C 2.157 178.033 176.000 -0.207 0.000 0.974 54 Q CA 1.609 57.163 55.803 -0.415 0.000 0.840 54 Q CB -0.288 27.903 28.738 -0.911 0.000 0.898 54 Q HN 0.506 nan 8.270 nan 0.000 0.430 55 V N 1.218 121.098 119.914 -0.056 0.000 2.358 55 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 55 V C 2.049 178.213 176.094 0.116 0.000 1.047 55 V CA 1.713 64.102 62.300 0.148 0.000 1.035 55 V CB -0.408 31.504 31.823 0.149 0.000 0.658 55 V HN 0.280 nan 8.190 nan 0.000 0.452 56 K N 0.221 120.643 120.400 0.036 0.000 2.057 56 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 56 K C 2.246 178.876 176.600 0.050 0.000 1.049 56 K CA 1.519 57.823 56.287 0.029 0.000 0.931 56 K CB -0.639 31.856 32.500 -0.009 0.000 0.714 56 K HN 0.556 nan 8.250 nan 0.000 0.440 57 G N 0.120 108.949 108.800 0.049 0.000 2.408 57 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 57 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 57 G C 1.314 176.309 174.900 0.159 0.000 1.150 57 G CA 1.017 46.162 45.100 0.075 0.000 0.776 57 G HN 0.327 nan 8.290 nan 0.000 0.542 58 H N 0.787 119.935 119.070 0.129 0.000 2.395 58 H HA 0.055 4.612 4.556 0.001 0.000 0.299 58 H C 2.648 178.085 175.328 0.181 0.000 1.070 58 H CA 1.553 57.736 56.048 0.225 0.000 1.356 58 H CB -0.521 29.494 29.762 0.422 0.000 1.401 58 H HN 0.211 nan 8.280 nan 0.000 0.524 59 G N 0.769 109.594 108.800 0.041 0.000 2.432 59 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 59 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 59 G C 1.761 176.666 174.900 0.010 0.000 1.135 59 G CA 0.703 45.799 45.100 -0.008 0.000 0.767 59 G HN 0.336 nan 8.290 nan 0.000 0.550 60 K N 1.096 121.515 120.400 0.032 0.000 2.057 60 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 60 K C 2.345 178.977 176.600 0.054 0.000 1.050 60 K CA 1.079 57.390 56.287 0.041 0.000 0.935 60 K CB -0.300 32.221 32.500 0.036 0.000 0.715 60 K HN 0.253 nan 8.250 nan 0.000 0.439 61 K N 0.483 120.915 120.400 0.053 0.000 2.026 61 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 61 K C 2.190 178.821 176.600 0.051 0.000 1.048 61 K CA 1.358 57.689 56.287 0.073 0.000 0.929 61 K CB -0.235 32.344 32.500 0.131 0.000 0.713 61 K HN -0.062 nan 8.250 nan 0.000 0.439 62 V N 1.750 121.643 119.914 -0.035 0.000 2.282 62 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 62 V C 2.457 178.602 176.094 0.085 0.000 1.057 62 V CA 2.206 64.501 62.300 -0.007 0.000 1.032 62 V CB -0.780 30.985 31.823 -0.096 0.000 0.645 62 V HN 0.396 nan 8.190 nan 0.000 0.447 63 A N -0.319 122.576 122.820 0.126 0.000 1.898 63 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 63 A C 1.981 179.720 177.584 0.258 0.000 1.181 63 A CA 1.932 54.124 52.037 0.259 0.000 0.620 63 A CB -0.661 18.478 19.000 0.231 0.000 0.819 63 A HN 0.539 nan 8.150 nan 0.000 0.442 64 D N 0.220 120.718 120.400 0.164 0.000 2.123 64 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 64 D C 2.200 178.568 176.300 0.113 0.000 0.992 64 D CA 1.620 55.703 54.000 0.139 0.000 0.833 64 D CB -0.419 40.441 40.800 0.100 0.000 0.954 64 D HN 0.430 nan 8.370 nan 0.000 0.455 65 A N 0.412 123.287 122.820 0.090 0.000 1.898 65 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 65 A C 2.380 179.975 177.584 0.018 0.000 1.181 65 A CA 0.828 52.901 52.037 0.059 0.000 0.620 65 A CB -0.736 18.304 19.000 0.066 0.000 0.819 65 A HN 0.212 nan 8.150 nan 0.000 0.442 66 L N -0.755 120.464 121.223 -0.007 0.000 2.083 66 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 66 L C 2.761 179.444 176.870 -0.311 0.000 1.083 66 L CA 1.714 56.456 54.840 -0.163 0.000 0.752 66 L CB -0.793 41.111 42.059 -0.259 0.000 0.899 66 L HN 0.342 nan 8.230 nan 0.000 0.433 67 T N -0.769 113.708 114.554 -0.128 0.000 2.746 67 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 67 T C 1.688 176.393 174.700 0.007 0.000 1.039 67 T CA 1.688 63.767 62.100 -0.035 0.000 1.142 67 T CB -0.284 68.771 68.868 0.311 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 N N 1.248 119.987 118.700 0.065 0.000 2.188 68 N HA -0.012 4.727 4.740 -0.001 0.000 0.184 68 N C 1.887 177.509 175.510 0.188 0.000 1.018 68 N CA 1.372 54.508 53.050 0.143 0.000 0.858 68 N CB -0.402 38.137 38.487 0.087 0.000 0.989 68 N HN 0.353 nan 8.380 nan 0.000 0.426 69 A N -0.082 122.787 122.820 0.082 0.000 1.902 69 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 69 A C 2.402 180.079 177.584 0.155 0.000 1.181 69 A CA 1.552 53.661 52.037 0.120 0.000 0.623 69 A CB -0.898 18.148 19.000 0.077 0.000 0.818 69 A HN 0.165 nan 8.150 nan 0.000 0.443 70 V N -0.066 119.853 119.914 0.009 0.000 2.287 70 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 70 V C 3.008 179.065 176.094 -0.060 0.000 1.053 70 V CA 1.992 64.206 62.300 -0.143 0.000 1.027 70 V CB -1.210 30.400 31.823 -0.355 0.000 0.646 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 A N -1.077 121.727 122.820 -0.027 0.000 2.125 71 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 71 A C 1.435 178.837 177.584 -0.303 0.000 1.156 71 A CA 1.524 53.486 52.037 -0.125 0.000 0.671 71 A CB -0.568 18.366 19.000 -0.110 0.000 0.794 71 A HN 0.769 nan 8.150 nan 0.000 0.459 72 H N -2.244 116.833 119.070 0.011 0.000 2.505 72 H HA 0.297 4.853 4.556 -0.000 0.000 0.260 72 H C 1.067 176.412 175.328 0.029 0.000 1.168 72 H CA 0.055 56.114 56.048 0.017 0.000 0.945 72 H CB 0.441 30.212 29.762 0.016 0.000 1.800 72 H HN 0.103 nan 8.280 nan 0.000 0.586 73 V N 0.168 120.134 119.914 0.087 0.000 2.469 73 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 73 V C 1.187 177.331 176.094 0.083 0.000 1.064 73 V CA 2.180 64.543 62.300 0.106 0.000 1.066 73 V CB 0.097 31.956 31.823 0.060 0.000 0.667 73 V HN 0.552 nan 8.190 nan 0.000 0.461 74 D N -0.645 119.789 120.400 0.057 0.000 2.340 74 D HA 0.064 4.704 4.640 -0.001 0.000 0.220 74 D C 0.356 176.687 176.300 0.052 0.000 1.039 74 D CA 0.661 54.687 54.000 0.043 0.000 0.866 74 D CB 0.319 41.134 40.800 0.025 0.000 0.913 74 D HN 0.602 nan 8.370 nan 0.000 0.523 75 D N -0.178 120.270 120.400 0.080 0.000 3.060 75 D HA 0.170 4.809 4.640 -0.001 0.000 0.326 75 D C 0.947 177.295 176.300 0.080 0.000 1.253 75 D CA -0.078 53.971 54.000 0.081 0.000 0.737 75 D CB 0.121 40.990 40.800 0.115 0.000 1.260 75 D HN -0.205 nan 8.370 nan 0.000 0.542 76 M N 0.133 119.763 119.600 0.050 0.000 2.357 76 M HA 0.142 4.621 4.480 -0.001 0.000 0.266 76 M C -0.946 175.345 176.300 -0.015 0.000 1.095 76 M CA 0.732 56.046 55.300 0.023 0.000 1.156 76 M CB -0.458 32.148 32.600 0.010 0.000 1.365 76 M HN 0.111 nan 8.290 nan 0.000 0.447 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.725 178.013 177.300 -0.020 0.000 1.150 77 P CA 1.384 64.469 63.100 -0.025 0.000 0.837 77 P CB -0.177 31.511 31.700 -0.020 0.000 0.786 78 N N -0.335 118.356 118.700 -0.015 0.000 2.207 78 N HA -0.067 4.672 4.740 -0.001 0.000 0.182 78 N C 1.665 177.141 175.510 -0.056 0.000 1.020 78 N CA 1.260 54.297 53.050 -0.022 0.000 0.858 78 N CB -0.864 37.617 38.487 -0.010 0.000 0.991 78 N HN -0.095 nan 8.380 nan 0.000 0.427 79 A N 0.238 123.004 122.820 -0.091 0.000 1.978 79 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 79 A C 1.716 179.230 177.584 -0.116 0.000 1.170 79 A CA 1.000 52.919 52.037 -0.196 0.000 0.636 79 A CB -0.541 18.295 19.000 -0.274 0.000 0.810 79 A HN 0.385 nan 8.150 nan 0.000 0.448 80 L N -0.660 120.525 121.223 -0.063 0.000 2.818 80 L HA 0.123 4.462 4.340 -0.001 0.000 0.243 80 L C 2.109 178.972 176.870 -0.011 0.000 1.185 80 L CA 0.325 55.144 54.840 -0.035 0.000 0.988 80 L CB 0.094 42.125 42.059 -0.046 0.000 1.292 80 L HN 0.415 nan 8.230 nan 0.000 0.519 81 S N 1.167 116.860 115.700 -0.012 0.000 2.365 81 S HA -0.267 4.203 4.470 -0.001 0.000 0.225 81 S C 2.183 176.805 174.600 0.036 0.000 1.039 81 S CA 1.916 60.122 58.200 0.009 0.000 1.033 81 S CB 0.128 63.331 63.200 0.005 0.000 0.887 81 S HN 0.545 nan 8.310 nan 0.000 0.447 82 A N 0.882 123.725 122.820 0.038 0.000 1.930 82 A HA 0.120 4.440 4.320 -0.001 0.000 0.217 82 A C 2.220 179.863 177.584 0.098 0.000 1.175 82 A CA 1.244 53.317 52.037 0.060 0.000 0.627 82 A CB -0.610 18.419 19.000 0.049 0.000 0.815 82 A HN 0.584 nan 8.150 nan 0.000 0.443 83 L N -0.873 120.416 121.223 0.110 0.000 2.109 83 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 83 L C 2.779 179.795 176.870 0.243 0.000 1.086 83 L CA 1.154 56.118 54.840 0.207 0.000 0.760 83 L CB -0.362 41.796 42.059 0.165 0.000 0.910 83 L HN 0.301 nan 8.230 nan 0.000 0.437 84 S N -0.236 115.526 115.700 0.104 0.000 2.368 84 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 84 S C 1.548 176.197 174.600 0.082 0.000 1.030 84 S CA 1.719 59.959 58.200 0.067 0.000 0.999 84 S CB -0.224 62.983 63.200 0.012 0.000 0.844 84 S HN 0.491 nan 8.310 nan 0.000 0.459 85 D N 1.019 121.477 120.400 0.097 0.000 2.084 85 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 85 D C 1.946 178.308 176.300 0.102 0.000 0.990 85 D CA 0.887 54.967 54.000 0.134 0.000 0.826 85 D CB -0.319 40.574 40.800 0.155 0.000 0.971 85 D HN 0.197 nan 8.370 nan 0.000 0.453 86 L N -0.047 121.242 121.223 0.110 0.000 2.012 86 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 86 L C 2.041 178.903 176.870 -0.013 0.000 1.073 86 L CA 2.047 56.915 54.840 0.046 0.000 0.748 86 L CB -0.857 41.223 42.059 0.035 0.000 0.891 86 L HN 0.191 nan 8.230 nan 0.000 0.431 87 H N -0.875 118.224 119.070 0.048 0.000 2.357 87 H HA 0.074 4.631 4.556 0.001 0.000 0.301 87 H C 2.150 177.401 175.328 -0.129 0.000 1.082 87 H CA 1.382 57.485 56.048 0.092 0.000 1.342 87 H CB -0.392 29.554 29.762 0.307 0.000 1.389 87 H HN 0.491 nan 8.280 nan 0.000 0.511 88 A N 0.144 122.874 122.820 -0.151 0.000 1.969 88 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 88 A C 1.312 178.506 177.584 -0.650 0.000 1.169 88 A CA 1.667 53.279 52.037 -0.708 0.000 0.635 88 A CB -0.099 18.491 19.000 -0.683 0.000 0.810 88 A HN 0.483 nan 8.150 nan 0.000 0.445 89 H N -2.690 116.286 119.070 -0.157 0.000 3.058 89 H HA 0.255 4.810 4.556 -0.002 0.000 0.258 89 H C 1.589 176.851 175.328 -0.110 0.000 1.015 89 H CA 0.730 56.705 56.048 -0.123 0.000 1.210 89 H CB 0.532 30.253 29.762 -0.068 0.000 1.481 89 H HN 0.447 nan 8.280 nan 0.000 0.492 90 K N 0.607 120.987 120.400 -0.035 0.000 2.363 90 K HA 0.180 4.499 4.320 -0.001 0.000 0.215 90 K C 1.901 178.438 176.600 -0.106 0.000 1.179 90 K CA -0.015 56.236 56.287 -0.059 0.000 0.856 90 K CB 0.501 32.970 32.500 -0.052 0.000 1.371 90 K HN -0.009 nan 8.250 nan 0.000 0.455 91 L N 0.914 122.054 121.223 -0.139 0.000 2.005 91 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 91 L C 0.515 177.317 176.870 -0.113 0.000 1.072 91 L CA 1.144 55.891 54.840 -0.155 0.000 0.744 91 L CB -0.334 41.589 42.059 -0.227 0.000 0.895 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 R N -1.245 119.186 120.500 -0.115 0.000 3.525 92 R HA -0.129 4.211 4.340 -0.001 0.000 0.276 92 R C -0.525 175.819 176.300 0.074 0.000 1.116 92 R CA 0.107 56.122 56.100 -0.141 0.000 0.745 92 R CB -2.561 27.641 30.300 -0.163 0.000 1.185 92 R HN 0.070 nan 8.270 nan 0.000 0.454 93 V N 0.960 120.990 119.914 0.194 0.000 2.694 93 V HA -0.076 4.044 4.120 -0.001 0.000 0.306 93 V C 1.190 177.480 176.094 0.327 0.000 1.054 93 V CA 0.388 62.796 62.300 0.181 0.000 1.161 93 V CB 0.708 32.612 31.823 0.134 0.000 0.916 93 V HN 0.271 nan 8.190 nan 0.000 0.490 94 D N 5.723 126.240 120.400 0.196 0.000 2.472 94 D HA 0.074 4.714 4.640 -0.001 0.000 0.237 94 D C -1.468 174.965 176.300 0.221 0.000 1.141 94 D CA -0.847 53.275 54.000 0.205 0.000 0.875 94 D CB 1.157 42.019 40.800 0.104 0.000 1.192 94 D HN 0.315 nan 8.370 nan 0.000 0.450 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.322 178.725 177.300 0.171 0.000 1.146 95 P CA 0.868 64.028 63.100 0.100 0.000 0.813 95 P CB -0.094 31.537 31.700 -0.115 0.000 0.778 96 V N -2.994 116.967 119.914 0.079 0.000 2.759 96 V HA -0.158 3.962 4.120 -0.001 0.000 0.256 96 V C 1.792 177.885 176.094 -0.002 0.000 1.080 96 V CA 1.745 64.060 62.300 0.025 0.000 1.101 96 V CB -1.407 30.413 31.823 -0.005 0.000 0.698 96 V HN 0.070 nan 8.190 nan 0.000 0.477 97 N N 0.445 119.139 118.700 -0.011 0.000 2.331 97 N HA -0.013 4.727 4.740 -0.001 0.000 0.180 97 N C 1.563 176.967 175.510 -0.176 0.000 1.019 97 N CA 1.595 54.575 53.050 -0.117 0.000 0.881 97 N CB -0.372 38.025 38.487 -0.151 0.000 0.972 97 N HN 0.607 nan 8.380 nan 0.000 0.435 98 F N 2.188 122.101 119.950 -0.063 0.000 2.171 98 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 98 F C 2.394 178.150 175.800 -0.074 0.000 1.090 98 F CA 1.065 59.021 58.000 -0.073 0.000 1.293 98 F CB -0.166 38.764 39.000 -0.118 0.000 1.013 98 F HN 0.131 nan 8.300 nan 0.000 0.486 99 K N 0.505 120.947 120.400 0.070 0.000 2.288 99 K HA -0.070 4.249 4.320 -0.001 0.000 0.201 99 K C 1.709 178.275 176.600 -0.057 0.000 1.048 99 K CA 1.282 57.572 56.287 0.005 0.000 0.956 99 K CB -0.516 31.968 32.500 -0.027 0.000 0.746 99 K HN 0.321 nan 8.250 nan 0.000 0.461 100 L N 0.622 121.753 121.223 -0.152 0.000 2.072 100 L HA -0.073 4.266 4.340 -0.001 0.000 0.205 100 L C 2.454 179.289 176.870 -0.059 0.000 1.079 100 L CA 0.344 55.011 54.840 -0.288 0.000 0.752 100 L CB -0.408 41.358 42.059 -0.489 0.000 0.906 100 L HN 0.164 nan 8.230 nan 0.000 0.436 101 L N -0.715 120.479 121.223 -0.047 0.000 2.141 101 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 101 L C 2.517 179.415 176.870 0.047 0.000 1.094 101 L CA 1.564 56.400 54.840 -0.007 0.000 0.763 101 L CB -0.427 41.600 42.059 -0.052 0.000 0.908 101 L HN 0.055 nan 8.230 nan 0.000 0.437 102 S N -1.090 114.648 115.700 0.063 0.000 2.359 102 S HA -0.287 4.183 4.470 -0.001 0.000 0.224 102 S C 1.930 176.608 174.600 0.131 0.000 1.035 102 S CA 1.516 59.773 58.200 0.095 0.000 1.018 102 S CB -0.654 62.599 63.200 0.088 0.000 0.876 102 S HN 0.773 nan 8.310 nan 0.000 0.448 103 H N 0.489 119.593 119.070 0.057 0.000 2.353 103 H HA -0.115 4.441 4.556 -0.001 0.000 0.298 103 H C 2.118 177.506 175.328 0.099 0.000 1.103 103 H CA 1.926 58.030 56.048 0.093 0.000 1.293 103 H CB -0.660 29.164 29.762 0.104 0.000 1.372 103 H HN 0.377 nan 8.280 nan 0.000 0.501 104 C N -0.105 119.226 119.300 0.050 0.000 2.440 104 C HA -0.038 4.421 4.460 -0.001 0.000 0.278 104 C C 2.923 177.877 174.990 -0.060 0.000 1.295 104 C CA 0.743 59.745 59.018 -0.026 0.000 1.738 104 C CB -1.087 26.696 27.740 0.072 0.000 1.987 104 C HN 0.561 nan 8.230 nan 0.000 0.492 105 L N 0.023 121.250 121.223 0.005 0.000 2.046 105 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 105 L C 2.565 179.442 176.870 0.012 0.000 1.077 105 L CA 1.338 56.209 54.840 0.051 0.000 0.747 105 L CB -0.492 41.649 42.059 0.136 0.000 0.896 105 L HN 0.375 nan 8.230 nan 0.000 0.432 106 L N -1.163 120.051 121.223 -0.015 0.000 2.056 106 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 106 L C 2.499 179.207 176.870 -0.269 0.000 1.078 106 L CA 0.829 55.643 54.840 -0.044 0.000 0.749 106 L CB -0.294 41.786 42.059 0.035 0.000 0.901 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 V N -0.541 119.177 119.914 -0.328 0.000 2.295 107 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 107 V C 2.539 178.435 176.094 -0.330 0.000 1.049 107 V CA 2.359 64.439 62.300 -0.366 0.000 1.024 107 V CB -0.672 30.938 31.823 -0.355 0.000 0.648 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 T N 0.477 114.889 114.554 -0.237 0.000 2.708 108 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 108 T C 1.877 176.409 174.700 -0.280 0.000 1.037 108 T CA 1.658 63.637 62.100 -0.201 0.000 1.146 108 T CB -0.323 68.477 68.868 -0.113 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.791 121.850 121.223 -0.273 0.000 2.046 109 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 109 L C 3.072 179.650 176.870 -0.487 0.000 1.077 109 L CA 1.226 55.897 54.840 -0.281 0.000 0.747 109 L CB -0.766 41.247 42.059 -0.077 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.279 122.578 122.820 -0.868 0.000 1.883 110 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 110 A C 2.487 179.735 177.584 -0.559 0.000 1.186 110 A CA 1.914 53.271 52.037 -1.133 0.000 0.624 110 A CB -0.764 17.521 19.000 -1.191 0.000 0.822 110 A HN 0.412 nan 8.150 nan 0.000 0.444 111 A N -2.221 120.316 122.820 -0.471 0.000 2.121 111 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 111 A C 1.870 179.118 177.584 -0.560 0.000 1.154 111 A CA 1.411 53.177 52.037 -0.451 0.000 0.679 111 A CB -0.607 18.116 19.000 -0.462 0.000 0.795 111 A HN 0.695 nan 8.150 nan 0.000 0.458 112 H N -1.832 117.005 119.070 -0.388 0.000 2.885 112 H HA 0.328 4.884 4.556 -0.001 0.000 0.260 112 H C -0.200 175.000 175.328 -0.213 0.000 0.985 112 H CA 0.231 56.064 56.048 -0.358 0.000 1.210 112 H CB 0.499 29.851 29.762 -0.683 0.000 1.466 112 H HN 0.296 nan 8.280 nan 0.000 0.493 113 L N 2.683 123.851 121.223 -0.091 0.000 2.581 113 L HA 0.214 4.553 4.340 -0.001 0.000 0.241 113 L C -1.728 175.150 176.870 0.013 0.000 1.265 113 L CA -1.475 53.360 54.840 -0.008 0.000 0.954 113 L CB 1.521 43.606 42.059 0.043 0.000 1.269 113 L HN -0.093 nan 8.230 nan 0.000 0.475 114 P HA -0.222 nan 4.420 nan 0.000 0.215 114 P C 1.469 178.802 177.300 0.054 0.000 1.157 114 P CA 1.467 64.575 63.100 0.013 0.000 0.874 114 P CB 0.434 32.128 31.700 -0.011 0.000 0.790 115 A N -0.554 122.294 122.820 0.046 0.000 1.970 115 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 115 A C 2.017 179.640 177.584 0.065 0.000 1.170 115 A CA 1.299 53.364 52.037 0.047 0.000 0.645 115 A CB -0.858 18.162 19.000 0.033 0.000 0.816 115 A HN 0.106 nan 8.150 nan 0.000 0.447 116 E N -1.233 119.018 120.200 0.085 0.000 2.230 116 E HA 0.075 4.425 4.350 -0.001 0.000 0.192 116 E C 0.248 176.933 176.600 0.141 0.000 0.987 116 E CA 0.128 56.587 56.400 0.098 0.000 0.841 116 E CB -0.164 29.596 29.700 0.100 0.000 0.783 116 E HN 0.514 nan 8.360 nan 0.000 0.481 117 F N 2.724 122.680 119.950 0.010 0.000 2.666 117 F HA 0.092 4.619 4.527 -0.001 0.000 0.362 117 F C 0.332 176.156 175.800 0.040 0.000 1.190 117 F CA -0.411 57.597 58.000 0.014 0.000 1.328 117 F CB -0.659 38.324 39.000 -0.028 0.000 1.682 117 F HN -0.184 nan 8.300 nan 0.000 0.623 118 T N 0.376 114.879 114.554 -0.086 0.000 2.816 118 T HA 0.252 4.601 4.350 -0.001 0.000 0.282 118 T C -1.567 173.029 174.700 -0.174 0.000 0.993 118 T CA -1.606 60.444 62.100 -0.083 0.000 0.994 118 T CB 1.170 70.014 68.868 -0.040 0.000 1.025 118 T HN 0.067 nan 8.240 nan 0.000 0.529 119 P HA -0.059 nan 4.420 nan 0.000 0.215 119 P C 1.693 178.919 177.300 -0.123 0.000 1.153 119 P CA 1.584 64.619 63.100 -0.108 0.000 0.853 119 P CB -0.341 31.318 31.700 -0.068 0.000 0.788 120 A N -0.754 122.014 122.820 -0.087 0.000 1.902 120 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 120 A C 2.343 179.887 177.584 -0.066 0.000 1.181 120 A CA 1.780 53.777 52.037 -0.067 0.000 0.623 120 A CB -1.656 17.319 19.000 -0.042 0.000 0.818 120 A HN 0.047 nan 8.150 nan 0.000 0.443 121 V N -0.602 119.259 119.914 -0.090 0.000 2.453 121 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 121 V C 2.368 178.402 176.094 -0.100 0.000 1.048 121 V CA 2.142 64.396 62.300 -0.076 0.000 1.049 121 V CB -1.019 30.765 31.823 -0.066 0.000 0.672 121 V HN 0.861 nan 8.190 nan 0.000 0.457 122 H N 0.420 119.216 119.070 -0.456 0.000 2.319 122 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 122 H C 2.254 177.501 175.328 -0.135 0.000 1.092 122 H CA 1.583 57.330 56.048 -0.501 0.000 1.302 122 H CB 0.071 29.408 29.762 -0.709 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N -0.004 122.801 122.820 -0.025 0.000 1.933 123 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 123 A C 2.578 180.190 177.584 0.047 0.000 1.175 123 A CA 1.823 53.842 52.037 -0.031 0.000 0.628 123 A CB -0.694 18.260 19.000 -0.076 0.000 0.814 123 A HN 0.502 nan 8.150 nan 0.000 0.444 124 S N -0.233 115.495 115.700 0.048 0.000 2.371 124 S HA -0.036 4.433 4.470 -0.001 0.000 0.224 124 S C 1.833 176.519 174.600 0.144 0.000 1.029 124 S CA 1.281 59.523 58.200 0.072 0.000 0.978 124 S CB -0.432 62.790 63.200 0.036 0.000 0.833 124 S HN 0.508 nan 8.310 nan 0.000 0.466 125 L N 1.241 122.566 121.223 0.169 0.000 2.012 125 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 125 L C 2.411 179.454 176.870 0.288 0.000 1.073 125 L CA 1.534 56.533 54.840 0.265 0.000 0.748 125 L CB -0.605 41.626 42.059 0.287 0.000 0.891 125 L HN 0.259 nan 8.230 nan 0.000 0.431 126 D N 0.120 120.668 120.400 0.246 0.000 2.117 126 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 126 D C 2.181 178.566 176.300 0.141 0.000 0.987 126 D CA 1.362 55.487 54.000 0.208 0.000 0.829 126 D CB 0.146 41.074 40.800 0.214 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.460 127 K N -0.935 119.543 120.400 0.129 0.000 2.057 127 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 127 K C 2.049 178.712 176.600 0.105 0.000 1.049 127 K CA 0.999 57.341 56.287 0.092 0.000 0.931 127 K CB -0.338 32.213 32.500 0.084 0.000 0.714 127 K HN 0.190 nan 8.250 nan 0.000 0.440 128 F N 1.688 121.651 119.950 0.021 0.000 2.134 128 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 128 F C 1.624 177.419 175.800 -0.007 0.000 1.097 128 F CA 1.322 59.323 58.000 0.001 0.000 1.264 128 F CB -0.221 38.782 39.000 0.004 0.000 1.001 128 F HN -0.112 nan 8.300 nan 0.000 0.479 129 L N -0.079 121.077 121.223 -0.111 0.000 2.141 129 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 129 L C 2.756 179.524 176.870 -0.169 0.000 1.094 129 L CA 0.963 55.679 54.840 -0.207 0.000 0.763 129 L CB -1.119 40.957 42.059 0.030 0.000 0.908 129 L HN 0.267 nan 8.230 nan 0.000 0.437 130 A N -0.574 122.192 122.820 -0.091 0.000 1.898 130 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 130 A C 2.511 180.005 177.584 -0.150 0.000 1.181 130 A CA 1.797 53.782 52.037 -0.087 0.000 0.620 130 A CB -0.507 18.470 19.000 -0.038 0.000 0.819 130 A HN 0.345 nan 8.150 nan 0.000 0.442 131 S N -0.251 115.348 115.700 -0.169 0.000 2.359 131 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 131 S C 1.885 176.328 174.600 -0.261 0.000 1.035 131 S CA 1.508 59.597 58.200 -0.185 0.000 1.018 131 S CB -0.538 62.580 63.200 -0.136 0.000 0.876 131 S HN 0.332 nan 8.310 nan 0.000 0.448 132 V N 1.734 121.410 119.914 -0.397 0.000 2.343 132 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 132 V C 2.440 178.356 176.094 -0.297 0.000 1.051 132 V CA 1.941 64.014 62.300 -0.378 0.000 1.036 132 V CB -0.894 30.617 31.823 -0.520 0.000 0.654 132 V HN 0.442 nan 8.190 nan 0.000 0.451 133 S N -0.566 114.973 115.700 -0.269 0.000 2.368 133 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 133 S C 2.061 176.389 174.600 -0.454 0.000 1.030 133 S CA 1.944 59.936 58.200 -0.346 0.000 0.999 133 S CB -0.448 62.645 63.200 -0.179 0.000 0.844 133 S HN 0.666 nan 8.310 nan 0.000 0.459 134 T N 1.995 116.365 114.554 -0.308 0.000 2.746 134 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 134 T C 1.911 176.448 174.700 -0.271 0.000 1.039 134 T CA 1.158 63.094 62.100 -0.273 0.000 1.142 134 T CB -0.334 68.425 68.868 -0.182 0.000 0.866 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.401 121.169 119.914 -0.243 0.000 2.307 135 V HA -0.059 4.061 4.120 -0.001 0.000 0.245 135 V C 2.443 178.401 176.094 -0.227 0.000 1.045 135 V CA 1.328 63.512 62.300 -0.193 0.000 1.024 135 V CB -0.582 31.146 31.823 -0.157 0.000 0.651 135 V HN 0.452 nan 8.190 nan 0.000 0.449 136 L N 0.708 121.735 121.223 -0.327 0.000 2.191 136 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 136 L C 2.247 178.868 176.870 -0.416 0.000 1.103 136 L CA 1.944 56.558 54.840 -0.376 0.000 0.769 136 L CB -0.788 40.954 42.059 -0.529 0.000 0.908 136 L HN 0.588 nan 8.230 nan 0.000 0.438 137 T N -5.321 108.881 114.554 -0.587 0.000 3.105 137 T HA 0.051 4.400 4.350 -0.001 0.000 0.253 137 T C 1.659 176.179 174.700 -0.299 0.000 1.047 137 T CA 0.360 62.060 62.100 -0.666 0.000 0.944 137 T CB 0.130 68.402 68.868 -0.993 0.000 1.016 137 T HN 0.307 nan 8.240 nan 0.000 0.544 138 S N 1.765 117.357 115.700 -0.179 0.000 2.453 138 S HA 0.049 4.518 4.470 -0.001 0.000 0.231 138 S C 1.431 176.020 174.600 -0.019 0.000 1.005 138 S CA 0.186 58.326 58.200 -0.100 0.000 0.949 138 S CB -0.399 62.748 63.200 -0.089 0.000 0.774 138 S HN 0.557 nan 8.310 nan 0.000 0.510 139 K N -0.239 120.174 120.400 0.022 0.000 2.440 139 K HA 0.332 4.651 4.320 -0.001 0.000 0.206 139 K C 0.312 176.921 176.600 0.016 0.000 1.025 139 K CA -0.230 56.070 56.287 0.023 0.000 1.135 139 K CB -0.025 32.469 32.500 -0.010 0.000 0.856 139 K HN 0.396 nan 8.250 nan 0.000 0.502 140 Y N 1.763 121.982 120.300 -0.135 0.000 2.352 140 Y HA -0.163 4.387 4.550 0.000 0.000 0.292 140 Y C 1.063 176.938 175.900 -0.041 0.000 1.136 140 Y CA 0.528 58.564 58.100 -0.108 0.000 1.227 140 Y CB 0.370 38.782 38.460 -0.080 0.000 0.991 140 Y HN 0.128 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.571 120.500 0.118 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.148 56.100 0.080 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535