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 3hxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.581 124.816 121.223 0.020 0.000 2.369 2 L HA 0.396 4.734 4.340 -0.003 0.000 0.279 2 L C 1.068 177.949 176.870 0.018 0.000 1.108 2 L CA 0.105 54.964 54.840 0.031 0.000 0.852 2 L CB 1.231 43.328 42.059 0.063 0.000 1.169 2 L HN 0.944 nan 8.230 nan 0.000 0.452 3 S N 3.522 119.229 115.700 0.011 0.000 2.606 3 S HA 0.206 4.674 4.470 -0.003 0.000 0.257 3 S C -1.826 172.775 174.600 0.002 0.000 1.327 3 S CA -1.041 57.161 58.200 0.004 0.000 0.984 3 S CB 0.694 63.893 63.200 -0.001 0.000 0.941 3 S HN 0.380 nan 8.310 nan 0.000 0.576 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 1.556 178.851 177.300 -0.008 0.000 1.153 4 P CA 1.897 64.995 63.100 -0.004 0.000 0.848 4 P CB -0.274 31.423 31.700 -0.005 0.000 0.787 5 A N -0.551 122.264 122.820 -0.008 0.000 2.067 5 A HA -0.191 4.128 4.320 -0.003 0.000 0.219 5 A C 1.889 179.465 177.584 -0.013 0.000 1.158 5 A CA 1.737 53.767 52.037 -0.011 0.000 0.661 5 A CB -1.213 17.780 19.000 -0.012 0.000 0.801 5 A HN 0.086 nan 8.150 nan 0.000 0.452 6 D N 0.197 120.592 120.400 -0.008 0.000 2.097 6 D HA -0.109 4.530 4.640 -0.003 0.000 0.197 6 D C 1.967 178.252 176.300 -0.026 0.000 0.984 6 D CA 1.321 55.319 54.000 -0.004 0.000 0.826 6 D CB -0.195 40.617 40.800 0.018 0.000 0.973 6 D HN 0.489 nan 8.370 nan 0.000 0.460 7 K N 0.093 120.477 120.400 -0.027 0.000 2.057 7 K HA -0.054 4.264 4.320 -0.003 0.000 0.206 7 K C 2.171 178.731 176.600 -0.066 0.000 1.050 7 K CA 1.079 57.332 56.287 -0.057 0.000 0.935 7 K CB -0.378 32.104 32.500 -0.031 0.000 0.715 7 K HN 0.060 nan 8.250 nan 0.000 0.439 8 T N 1.830 116.360 114.554 -0.040 0.000 2.674 8 T HA -0.099 4.250 4.350 -0.003 0.000 0.265 8 T C 1.695 176.377 174.700 -0.031 0.000 1.039 8 T CA 1.261 63.342 62.100 -0.032 0.000 1.150 8 T CB -0.271 68.586 68.868 -0.020 0.000 0.864 8 T HN 0.191 nan 8.240 nan 0.000 0.427 9 N N 0.971 119.654 118.700 -0.028 0.000 2.061 9 N HA -0.097 4.641 4.740 -0.003 0.000 0.193 9 N C 1.969 177.466 175.510 -0.021 0.000 1.030 9 N CA 0.997 54.036 53.050 -0.019 0.000 0.856 9 N CB -0.760 37.718 38.487 -0.016 0.000 1.023 9 N HN 0.204 nan 8.380 nan 0.000 0.424 10 V N 1.688 121.557 119.914 -0.074 0.000 2.427 10 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 10 V C 2.200 178.239 176.094 -0.092 0.000 1.051 10 V CA 1.355 63.568 62.300 -0.144 0.000 1.048 10 V CB -0.345 31.216 31.823 -0.437 0.000 0.666 10 V HN 0.311 nan 8.190 nan 0.000 0.456 11 K N 0.451 120.796 120.400 -0.091 0.000 2.057 11 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 11 K C 2.269 178.886 176.600 0.030 0.000 1.049 11 K CA 1.575 57.842 56.287 -0.033 0.000 0.931 11 K CB -0.366 32.105 32.500 -0.048 0.000 0.714 11 K HN 0.488 nan 8.250 nan 0.000 0.440 12 A N 1.238 124.070 122.820 0.021 0.000 1.929 12 A HA 0.017 4.335 4.320 -0.003 0.000 0.216 12 A C 2.304 179.924 177.584 0.060 0.000 1.176 12 A CA 1.467 53.522 52.037 0.030 0.000 0.628 12 A CB -0.395 18.616 19.000 0.018 0.000 0.816 12 A HN 0.309 nan 8.150 nan 0.000 0.444 13 A N -1.486 121.392 122.820 0.097 0.000 1.872 13 A HA -0.119 4.199 4.320 -0.003 0.000 0.214 13 A C 2.142 179.849 177.584 0.206 0.000 1.187 13 A CA 1.131 53.262 52.037 0.157 0.000 0.614 13 A CB -0.860 18.262 19.000 0.202 0.000 0.826 13 A HN 0.792 nan 8.150 nan 0.000 0.442 14 W N 0.734 122.020 121.300 -0.024 0.000 2.402 14 W HA -0.114 4.545 4.660 -0.002 0.000 0.286 14 W C 2.115 178.610 176.519 -0.040 0.000 1.221 14 W CA 1.136 58.466 57.345 -0.025 0.000 1.257 14 W CB -0.201 29.212 29.460 -0.077 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 1.069 109.907 108.800 0.063 0.000 2.480 15 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.216 15 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.216 15 G C 1.354 176.170 174.900 -0.140 0.000 1.200 15 G CA 1.572 46.645 45.100 -0.045 0.000 0.782 15 G HN 0.141 nan 8.290 nan 0.000 0.554 16 K N 0.276 120.622 120.400 -0.090 0.000 2.304 16 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 16 K C 2.336 178.803 176.600 -0.223 0.000 1.044 16 K CA 1.203 57.423 56.287 -0.111 0.000 0.932 16 K CB -0.554 31.933 32.500 -0.021 0.000 0.735 16 K HN 0.213 nan 8.250 nan 0.000 0.468 17 V N -0.316 119.403 119.914 -0.326 0.000 2.343 17 V HA -0.139 3.979 4.120 -0.003 0.000 0.247 17 V C 1.760 177.436 176.094 -0.696 0.000 1.051 17 V CA 1.578 63.549 62.300 -0.547 0.000 1.036 17 V CB -1.399 29.845 31.823 -0.964 0.000 0.654 17 V HN 0.758 nan 8.190 nan 0.000 0.451 18 G N 0.030 108.512 108.800 -0.531 0.000 2.596 18 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.295 18 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.295 18 G C 0.760 175.401 174.900 -0.433 0.000 1.240 18 G CA 0.456 45.284 45.100 -0.453 0.000 0.985 18 G HN 1.355 nan 8.290 nan 0.000 0.555 19 A N -0.256 122.345 122.820 -0.365 0.000 2.310 19 A HA 0.457 4.775 4.320 -0.003 0.000 0.230 19 A C 1.069 178.600 177.584 -0.088 0.000 1.294 19 A CA 1.097 53.025 52.037 -0.182 0.000 0.898 19 A CB -0.632 18.322 19.000 -0.076 0.000 0.917 19 A HN 0.700 nan 8.150 nan 0.000 0.491 20 H N -0.829 117.945 119.070 -0.494 0.000 2.524 20 H HA 0.349 4.903 4.556 -0.003 0.000 0.299 20 H C 1.893 176.793 175.328 -0.714 0.000 1.074 20 H CA -0.192 55.455 56.048 -0.668 0.000 1.115 20 H CB 0.443 29.541 29.762 -1.106 0.000 1.522 20 H HN 0.582 nan 8.280 nan 0.000 0.543 21 A N 1.051 123.666 122.820 -0.342 0.000 1.836 21 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 21 A C 2.622 180.141 177.584 -0.109 0.000 1.214 21 A CA 1.703 53.598 52.037 -0.235 0.000 0.636 21 A CB -1.298 17.622 19.000 -0.134 0.000 0.847 21 A HN 0.536 nan 8.150 nan 0.000 0.451 22 G N -0.994 107.768 108.800 -0.063 0.000 2.501 22 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.220 22 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.220 22 G C 1.407 176.296 174.900 -0.019 0.000 1.114 22 G CA 1.235 46.323 45.100 -0.021 0.000 0.757 22 G HN 0.739 nan 8.290 nan 0.000 0.559 23 E N -0.635 119.536 120.200 -0.048 0.000 2.033 23 E HA -0.056 4.292 4.350 -0.003 0.000 0.189 23 E C 1.951 178.614 176.600 0.105 0.000 0.979 23 E CA 0.193 56.589 56.400 -0.006 0.000 0.802 23 E CB -0.203 29.462 29.700 -0.059 0.000 0.763 23 E HN 0.664 nan 8.360 nan 0.000 0.449 24 Y N 0.001 120.196 120.300 -0.174 0.000 2.163 24 Y HA -0.096 4.452 4.550 -0.003 0.000 0.288 24 Y C 2.541 178.388 175.900 -0.089 0.000 1.136 24 Y CA 0.351 58.336 58.100 -0.191 0.000 1.147 24 Y CB -0.241 38.072 38.460 -0.246 0.000 0.987 24 Y HN 0.240 nan 8.280 nan 0.000 0.509 25 G N -0.141 108.728 108.800 0.116 0.000 2.432 25 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 25 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 25 G C 1.747 176.649 174.900 0.003 0.000 1.135 25 G CA 0.907 46.045 45.100 0.063 0.000 0.767 25 G HN 0.449 nan 8.290 nan 0.000 0.550 26 A N 0.353 123.179 122.820 0.009 0.000 2.016 26 A HA 0.136 4.455 4.320 -0.003 0.000 0.217 26 A C 2.087 179.658 177.584 -0.021 0.000 1.162 26 A CA 1.719 53.753 52.037 -0.005 0.000 0.662 26 A CB -0.259 18.741 19.000 -0.000 0.000 0.812 26 A HN 0.473 nan 8.150 nan 0.000 0.450 27 E N 0.108 120.306 120.200 -0.003 0.000 2.107 27 E HA -0.060 4.288 4.350 -0.003 0.000 0.191 27 E C 2.057 178.632 176.600 -0.042 0.000 0.982 27 E CA 0.883 57.281 56.400 -0.003 0.000 0.809 27 E CB -0.220 29.495 29.700 0.025 0.000 0.756 27 E HN 0.507 nan 8.360 nan 0.000 0.459 28 A N 0.976 123.766 122.820 -0.049 0.000 1.933 28 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 28 A C 2.158 179.644 177.584 -0.165 0.000 1.175 28 A CA 0.994 52.985 52.037 -0.078 0.000 0.628 28 A CB -0.556 18.423 19.000 -0.034 0.000 0.814 28 A HN 0.308 nan 8.150 nan 0.000 0.444 29 L N -0.899 120.187 121.223 -0.229 0.000 2.056 29 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 29 L C 2.666 179.120 176.870 -0.694 0.000 1.078 29 L CA 1.710 56.243 54.840 -0.513 0.000 0.749 29 L CB -0.389 41.428 42.059 -0.404 0.000 0.901 29 L HN 0.601 nan 8.230 nan 0.000 0.433 30 E N 0.384 120.421 120.200 -0.271 0.000 2.150 30 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 30 E C 2.312 178.883 176.600 -0.049 0.000 0.985 30 E CA 0.822 57.183 56.400 -0.064 0.000 0.814 30 E CB 0.156 29.884 29.700 0.045 0.000 0.752 30 E HN 0.393 nan 8.360 nan 0.000 0.466 31 R N 0.107 120.558 120.500 -0.082 0.000 2.075 31 R HA -0.100 4.238 4.340 -0.003 0.000 0.232 31 R C 2.565 178.843 176.300 -0.036 0.000 1.126 31 R CA 1.610 57.680 56.100 -0.049 0.000 0.963 31 R CB -0.370 29.897 30.300 -0.056 0.000 0.858 31 R HN 0.335 nan 8.270 nan 0.000 0.435 32 M N 0.173 119.725 119.600 -0.080 0.000 2.132 32 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 32 M C 1.339 177.702 176.300 0.104 0.000 1.065 32 M CA 1.746 57.073 55.300 0.045 0.000 1.122 32 M CB -0.021 32.509 32.600 -0.117 0.000 1.365 32 M HN -0.018 nan 8.290 nan 0.000 0.411 33 F N 0.882 120.877 119.950 0.075 0.000 2.146 33 F HA -0.117 4.408 4.527 -0.004 0.000 0.298 33 F C 2.115 177.934 175.800 0.032 0.000 1.096 33 F CA 1.206 59.240 58.000 0.056 0.000 1.275 33 F CB -1.157 37.848 39.000 0.008 0.000 1.008 33 F HN 0.156 nan 8.300 nan 0.000 0.480 34 L N -1.310 120.018 121.223 0.176 0.000 2.109 34 L HA -0.143 4.196 4.340 -0.003 0.000 0.207 34 L C 2.336 179.173 176.870 -0.056 0.000 1.086 34 L CA 1.150 56.028 54.840 0.063 0.000 0.760 34 L CB -0.674 41.407 42.059 0.037 0.000 0.910 34 L HN 0.008 nan 8.230 nan 0.000 0.437 35 S N -0.946 114.644 115.700 -0.184 0.000 2.446 35 S HA 0.067 4.535 4.470 -0.003 0.000 0.225 35 S C 0.381 174.449 174.600 -0.888 0.000 1.016 35 S CA 0.695 58.554 58.200 -0.569 0.000 0.943 35 S CB 0.062 62.799 63.200 -0.770 0.000 0.786 35 S HN 0.218 nan 8.310 nan 0.000 0.508 36 F N 1.300 121.314 119.950 0.107 0.000 2.769 36 F HA 0.342 4.867 4.527 -0.002 0.000 0.358 36 F C -1.982 173.911 175.800 0.155 0.000 1.285 36 F CA -2.048 56.021 58.000 0.116 0.000 1.199 36 F CB 1.297 40.365 39.000 0.113 0.000 1.558 36 F HN -0.058 nan 8.300 nan 0.000 0.583 37 P HA -0.236 nan 4.420 nan 0.000 0.218 37 P C 1.601 179.025 177.300 0.206 0.000 1.146 37 P CA 1.899 65.112 63.100 0.188 0.000 0.820 37 P CB -0.217 31.547 31.700 0.106 0.000 0.778 38 T N -2.359 112.324 114.554 0.216 0.000 2.849 38 T HA -0.159 4.189 4.350 -0.003 0.000 0.270 38 T C 1.728 176.582 174.700 0.255 0.000 1.066 38 T CA 2.080 64.292 62.100 0.186 0.000 1.130 38 T CB -1.904 67.071 68.868 0.179 0.000 0.864 38 T HN 0.298 nan 8.240 nan 0.000 0.481 39 T N -0.326 114.453 114.554 0.375 0.000 3.072 39 T HA 0.095 4.443 4.350 -0.003 0.000 0.266 39 T C 1.700 176.768 174.700 0.615 0.000 1.127 39 T CA 0.451 62.873 62.100 0.535 0.000 1.107 39 T CB -0.399 68.766 68.868 0.495 0.000 0.910 39 T HN 0.458 nan 8.240 nan 0.000 0.513 40 K N 1.305 121.923 120.400 0.363 0.000 2.366 40 K HA -0.022 4.296 4.320 -0.003 0.000 0.198 40 K C 2.612 179.284 176.600 0.120 0.000 1.044 40 K CA 1.373 57.749 56.287 0.149 0.000 0.973 40 K CB -0.362 32.121 32.500 -0.028 0.000 0.767 40 K HN 0.657 nan 8.250 nan 0.000 0.475 41 T N -1.418 113.153 114.554 0.028 0.000 2.897 41 T HA -0.175 4.174 4.350 -0.003 0.000 0.271 41 T C 1.482 176.031 174.700 -0.253 0.000 1.084 41 T CA 1.011 63.010 62.100 -0.168 0.000 1.123 41 T CB -0.338 68.337 68.868 -0.321 0.000 0.865 41 T HN 0.188 nan 8.240 nan 0.000 0.496 42 Y N -0.089 120.234 120.300 0.037 0.000 2.482 42 Y HA 0.434 4.982 4.550 -0.004 0.000 0.270 42 Y C 0.397 176.024 175.900 -0.455 0.000 1.152 42 Y CA -0.957 57.029 58.100 -0.190 0.000 1.292 42 Y CB 0.089 38.382 38.460 -0.280 0.000 1.070 42 Y HN 0.237 nan 8.280 nan 0.000 0.528 43 F N 0.763 120.734 119.950 0.035 0.000 2.597 43 F HA 0.343 4.868 4.527 -0.004 0.000 0.336 43 F C -1.802 173.962 175.800 -0.061 0.000 1.432 43 F CA -2.243 55.664 58.000 -0.155 0.000 1.120 43 F CB 0.718 39.447 39.000 -0.452 0.000 1.253 43 F HN -0.120 nan 8.300 nan 0.000 0.546 44 P HA -0.173 nan 4.420 nan 0.000 0.222 44 P C 1.233 178.649 177.300 0.193 0.000 1.153 44 P CA 1.510 64.697 63.100 0.145 0.000 0.798 44 P CB -0.065 31.697 31.700 0.103 0.000 0.796 45 H N -2.187 116.963 119.070 0.135 0.000 2.547 45 H HA 0.211 4.765 4.556 -0.003 0.000 0.266 45 H C 0.249 175.744 175.328 0.279 0.000 0.988 45 H CA -0.498 55.650 56.048 0.167 0.000 1.147 45 H CB -1.122 28.731 29.762 0.151 0.000 1.365 45 H HN 0.115 nan 8.280 nan 0.000 0.589 46 F N 1.573 121.319 119.950 -0.340 0.000 2.399 46 F HA 0.199 4.725 4.527 -0.002 0.000 0.328 46 F C 0.414 176.128 175.800 -0.144 0.000 1.084 46 F CA -1.211 56.624 58.000 -0.275 0.000 1.053 46 F CB 1.426 40.276 39.000 -0.250 0.000 1.209 46 F HN -0.008 nan 8.300 nan 0.000 0.502 47 D N 3.515 123.860 120.400 -0.092 0.000 2.359 47 D HA 0.213 4.851 4.640 -0.003 0.000 0.230 47 D C 0.037 176.320 176.300 -0.028 0.000 1.118 47 D CA 0.021 53.981 54.000 -0.066 0.000 0.844 47 D CB 0.804 41.540 40.800 -0.105 0.000 1.059 47 D HN 0.453 nan 8.370 nan 0.000 0.493 48 L N 2.606 123.815 121.223 -0.023 0.000 2.700 48 L HA 0.117 4.455 4.340 -0.003 0.000 0.234 48 L C 1.073 177.957 176.870 0.022 0.000 1.156 48 L CA -0.308 54.511 54.840 -0.035 0.000 0.946 48 L CB -0.260 41.655 42.059 -0.240 0.000 1.216 48 L HN 0.280 nan 8.230 nan 0.000 0.493 49 S N -1.978 113.735 115.700 0.022 0.000 2.606 49 S HA 0.000 4.468 4.470 -0.003 0.000 0.257 49 S C 0.116 174.766 174.600 0.083 0.000 1.327 49 S CA -0.451 57.782 58.200 0.056 0.000 0.984 49 S CB 0.336 63.561 63.200 0.042 0.000 0.941 49 S HN 0.282 nan 8.310 nan 0.000 0.576 50 H N 0.218 119.305 119.070 0.029 0.000 3.046 50 H HA 0.385 4.939 4.556 -0.003 0.000 0.303 50 H C 1.566 176.909 175.328 0.026 0.000 1.002 50 H CA 1.327 57.394 56.048 0.032 0.000 1.460 50 H CB -0.488 29.286 29.762 0.021 0.000 1.493 50 H HN 1.118 nan 8.280 nan 0.000 0.559 51 G N 3.812 112.296 108.800 -0.527 0.000 2.203 51 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.263 51 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.263 51 G C 0.435 175.257 174.900 -0.130 0.000 1.012 51 G CA 0.598 45.495 45.100 -0.338 0.000 0.749 51 G HN 1.016 nan 8.290 nan 0.000 0.512 52 S N -0.903 114.749 115.700 -0.081 0.000 2.584 52 S HA 0.645 5.113 4.470 -0.003 0.000 0.270 52 S C 1.813 176.373 174.600 -0.066 0.000 1.346 52 S CA 0.503 58.666 58.200 -0.061 0.000 1.018 52 S CB 1.652 64.817 63.200 -0.060 0.000 0.899 52 S HN 1.689 nan 8.310 nan 0.000 0.542 53 A N 1.273 124.046 122.820 -0.079 0.000 1.930 53 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 53 A C 2.349 179.871 177.584 -0.102 0.000 1.175 53 A CA 1.443 53.436 52.037 -0.074 0.000 0.627 53 A CB -0.964 17.993 19.000 -0.073 0.000 0.815 53 A HN 0.925 nan 8.150 nan 0.000 0.443 54 Q N -0.547 119.120 119.800 -0.221 0.000 2.079 54 Q HA -0.105 4.233 4.340 -0.003 0.000 0.200 54 Q C 2.149 178.101 176.000 -0.079 0.000 0.974 54 Q CA 1.652 57.203 55.803 -0.421 0.000 0.840 54 Q CB -0.280 27.772 28.738 -1.144 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.430 55 V N 1.133 121.084 119.914 0.061 0.000 2.307 55 V HA -0.276 3.842 4.120 -0.003 0.000 0.245 55 V C 2.229 178.436 176.094 0.188 0.000 1.045 55 V CA 1.814 64.281 62.300 0.279 0.000 1.024 55 V CB -0.521 31.427 31.823 0.209 0.000 0.651 55 V HN 0.309 nan 8.190 nan 0.000 0.449 56 K N 0.334 120.779 120.400 0.075 0.000 1.987 56 K HA -0.209 4.109 4.320 -0.003 0.000 0.216 56 K C 2.161 178.807 176.600 0.075 0.000 1.051 56 K CA 2.010 58.322 56.287 0.042 0.000 0.942 56 K CB -0.793 31.707 32.500 -0.001 0.000 0.722 56 K HN 0.495 nan 8.250 nan 0.000 0.444 57 G N -0.733 108.118 108.800 0.086 0.000 2.448 57 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.219 57 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.219 57 G C 1.321 176.342 174.900 0.201 0.000 1.127 57 G CA 1.310 46.477 45.100 0.112 0.000 0.766 57 G HN 0.466 nan 8.290 nan 0.000 0.552 58 H N 0.486 119.660 119.070 0.173 0.000 2.448 58 H HA 0.113 4.667 4.556 -0.004 0.000 0.292 58 H C 2.608 178.038 175.328 0.171 0.000 1.035 58 H CA 1.453 57.650 56.048 0.249 0.000 1.349 58 H CB -0.434 29.597 29.762 0.449 0.000 1.425 58 H HN 0.171 nan 8.280 nan 0.000 0.539 59 G N 0.165 108.992 108.800 0.044 0.000 2.408 59 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 59 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 59 G C 1.752 176.646 174.900 -0.010 0.000 1.150 59 G CA 0.848 45.924 45.100 -0.040 0.000 0.776 59 G HN 0.342 nan 8.290 nan 0.000 0.542 60 K N 0.861 121.278 120.400 0.029 0.000 2.057 60 K HA 0.037 4.355 4.320 -0.003 0.000 0.206 60 K C 2.371 179.002 176.600 0.052 0.000 1.050 60 K CA 1.227 57.536 56.287 0.037 0.000 0.935 60 K CB -0.222 32.303 32.500 0.042 0.000 0.715 60 K HN 0.235 nan 8.250 nan 0.000 0.439 61 K N -0.314 120.120 120.400 0.057 0.000 2.057 61 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 61 K C 1.936 178.568 176.600 0.053 0.000 1.049 61 K CA 1.500 57.832 56.287 0.076 0.000 0.931 61 K CB -0.134 32.446 32.500 0.134 0.000 0.714 61 K HN -0.040 nan 8.250 nan 0.000 0.440 62 V N 1.322 121.219 119.914 -0.028 0.000 2.307 62 V HA -0.243 3.875 4.120 -0.003 0.000 0.245 62 V C 2.350 178.506 176.094 0.103 0.000 1.045 62 V CA 2.019 64.316 62.300 -0.005 0.000 1.024 62 V CB -0.710 31.056 31.823 -0.096 0.000 0.651 62 V HN 0.350 nan 8.190 nan 0.000 0.449 63 A N -0.091 122.810 122.820 0.135 0.000 1.940 63 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 63 A C 1.970 179.730 177.584 0.294 0.000 1.176 63 A CA 2.124 54.322 52.037 0.269 0.000 0.631 63 A CB -0.573 18.516 19.000 0.149 0.000 0.814 63 A HN 0.546 nan 8.150 nan 0.000 0.446 64 D N -0.189 120.318 120.400 0.178 0.000 2.149 64 D HA 0.052 4.690 4.640 -0.003 0.000 0.201 64 D C 2.232 178.637 176.300 0.174 0.000 0.972 64 D CA 1.301 55.402 54.000 0.169 0.000 0.835 64 D CB -0.402 40.466 40.800 0.113 0.000 0.966 64 D HN 0.408 nan 8.370 nan 0.000 0.476 65 A N 0.673 123.579 122.820 0.143 0.000 1.933 65 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 65 A C 2.305 179.953 177.584 0.107 0.000 1.175 65 A CA 0.907 53.013 52.037 0.114 0.000 0.628 65 A CB -0.725 18.328 19.000 0.090 0.000 0.814 65 A HN 0.216 nan 8.150 nan 0.000 0.444 66 L N -0.985 120.310 121.223 0.119 0.000 2.217 66 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 66 L C 2.580 179.432 176.870 -0.030 0.000 1.107 66 L CA 1.463 56.302 54.840 -0.001 0.000 0.783 66 L CB -0.607 41.374 42.059 -0.129 0.000 0.919 66 L HN 0.309 nan 8.230 nan 0.000 0.442 67 T N -0.919 113.800 114.554 0.276 0.000 2.904 67 T HA -0.126 4.222 4.350 -0.003 0.000 0.267 67 T C 1.653 176.462 174.700 0.183 0.000 1.059 67 T CA 1.369 63.695 62.100 0.376 0.000 1.137 67 T CB -0.158 68.979 68.868 0.449 0.000 0.879 67 T HN 0.293 nan 8.240 nan 0.000 0.467 68 N N 1.333 120.135 118.700 0.170 0.000 2.080 68 N HA -0.003 4.735 4.740 -0.003 0.000 0.189 68 N C 2.011 177.645 175.510 0.208 0.000 1.036 68 N CA 1.332 54.496 53.050 0.190 0.000 0.846 68 N CB -0.385 38.215 38.487 0.189 0.000 1.015 68 N HN 0.284 nan 8.380 nan 0.000 0.423 69 A N 0.116 123.038 122.820 0.170 0.000 1.917 69 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 69 A C 2.352 180.059 177.584 0.204 0.000 1.182 69 A CA 1.932 54.091 52.037 0.203 0.000 0.633 69 A CB -1.098 18.017 19.000 0.192 0.000 0.819 69 A HN 0.211 nan 8.150 nan 0.000 0.448 70 V N -0.475 119.465 119.914 0.044 0.000 2.407 70 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 70 V C 2.925 178.972 176.094 -0.077 0.000 1.055 70 V CA 1.883 64.075 62.300 -0.180 0.000 1.049 70 V CB -1.128 30.511 31.823 -0.307 0.000 0.662 70 V HN 0.624 nan 8.190 nan 0.000 0.455 71 A N -1.853 120.942 122.820 -0.042 0.000 2.119 71 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 71 A C 1.641 179.071 177.584 -0.256 0.000 1.153 71 A CA 0.959 52.907 52.037 -0.147 0.000 0.692 71 A CB -0.392 18.495 19.000 -0.187 0.000 0.799 71 A HN 0.673 nan 8.150 nan 0.000 0.458 72 H N -1.290 117.797 119.070 0.029 0.000 2.467 72 H HA 0.168 4.722 4.556 -0.003 0.000 0.275 72 H C 1.380 176.734 175.328 0.044 0.000 1.131 72 H CA 0.184 56.252 56.048 0.033 0.000 0.989 72 H CB 0.410 30.194 29.762 0.036 0.000 1.696 72 H HN 0.222 nan 8.280 nan 0.000 0.574 73 V N 0.432 120.417 119.914 0.117 0.000 2.660 73 V HA -0.206 3.912 4.120 -0.003 0.000 0.257 73 V C 1.522 177.674 176.094 0.096 0.000 1.088 73 V CA 1.955 64.327 62.300 0.120 0.000 1.106 73 V CB 0.054 31.898 31.823 0.035 0.000 0.686 73 V HN 0.385 nan 8.190 nan 0.000 0.481 74 D N -0.720 119.729 120.400 0.081 0.000 2.249 74 D HA -0.012 4.626 4.640 -0.003 0.000 0.205 74 D C 0.940 177.278 176.300 0.063 0.000 0.962 74 D CA 0.951 54.988 54.000 0.062 0.000 0.860 74 D CB 0.185 41.015 40.800 0.049 0.000 0.955 74 D HN 0.463 nan 8.370 nan 0.000 0.505 75 D N -0.125 120.328 120.400 0.088 0.000 2.952 75 D HA 0.152 4.790 4.640 -0.003 0.000 0.373 75 D C 1.489 177.810 176.300 0.036 0.000 1.360 75 D CA -0.116 53.916 54.000 0.054 0.000 0.788 75 D CB 0.285 41.114 40.800 0.048 0.000 1.192 75 D HN -0.003 nan 8.370 nan 0.000 0.462 76 M N 0.581 120.210 119.600 0.047 0.000 2.106 76 M HA -0.120 4.358 4.480 -0.003 0.000 0.259 76 M C -0.726 175.563 176.300 -0.019 0.000 1.068 76 M CA 1.884 57.200 55.300 0.025 0.000 1.100 76 M CB -1.155 31.456 32.600 0.018 0.000 1.351 76 M HN 0.096 nan 8.290 nan 0.000 0.404 77 P HA -0.147 nan 4.420 nan 0.000 0.220 77 P C 0.477 177.757 177.300 -0.034 0.000 1.144 77 P CA 1.554 64.633 63.100 -0.034 0.000 0.800 77 P CB -0.241 31.441 31.700 -0.029 0.000 0.772 78 N N -0.103 118.572 118.700 -0.043 0.000 2.305 78 N HA 0.028 4.766 4.740 -0.003 0.000 0.179 78 N C 1.921 177.376 175.510 -0.091 0.000 1.019 78 N CA 1.303 54.318 53.050 -0.059 0.000 0.869 78 N CB -0.961 37.487 38.487 -0.063 0.000 1.000 78 N HN 0.015 nan 8.380 nan 0.000 0.431 79 A N 0.439 123.179 122.820 -0.134 0.000 1.930 79 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 79 A C 1.768 179.315 177.584 -0.062 0.000 1.175 79 A CA 0.897 52.833 52.037 -0.169 0.000 0.627 79 A CB -0.512 18.339 19.000 -0.248 0.000 0.815 79 A HN 0.250 nan 8.150 nan 0.000 0.443 80 L N -0.568 120.633 121.223 -0.035 0.000 2.592 80 L HA 0.070 4.408 4.340 -0.003 0.000 0.227 80 L C 2.341 179.212 176.870 0.000 0.000 1.127 80 L CA 0.531 55.366 54.840 -0.009 0.000 0.884 80 L CB -0.257 41.788 42.059 -0.024 0.000 1.065 80 L HN 0.396 nan 8.230 nan 0.000 0.457 81 S N 1.223 116.916 115.700 -0.010 0.000 2.372 81 S HA -0.299 4.169 4.470 -0.003 0.000 0.227 81 S C 2.202 176.817 174.600 0.024 0.000 1.044 81 S CA 1.872 60.073 58.200 0.002 0.000 1.050 81 S CB 0.019 63.216 63.200 -0.005 0.000 0.901 81 S HN 0.536 nan 8.310 nan 0.000 0.447 82 A N 0.603 123.441 122.820 0.030 0.000 1.930 82 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 82 A C 2.115 179.742 177.584 0.071 0.000 1.175 82 A CA 1.425 53.490 52.037 0.048 0.000 0.627 82 A CB -0.701 18.326 19.000 0.044 0.000 0.815 82 A HN 0.533 nan 8.150 nan 0.000 0.443 83 L N -0.326 120.949 121.223 0.087 0.000 2.093 83 L HA -0.057 4.281 4.340 -0.003 0.000 0.208 83 L C 2.655 179.648 176.870 0.204 0.000 1.085 83 L CA 2.210 57.146 54.840 0.160 0.000 0.755 83 L CB -0.700 41.450 42.059 0.151 0.000 0.904 83 L HN 0.371 nan 8.230 nan 0.000 0.435 84 S N -0.896 114.865 115.700 0.102 0.000 2.400 84 S HA -0.208 4.260 4.470 -0.003 0.000 0.232 84 S C 1.685 176.293 174.600 0.012 0.000 1.025 84 S CA 1.593 59.833 58.200 0.067 0.000 0.993 84 S CB -0.362 62.842 63.200 0.007 0.000 0.808 84 S HN 0.535 nan 8.310 nan 0.000 0.478 85 D N 0.876 121.277 120.400 0.002 0.000 2.097 85 D HA -0.051 4.587 4.640 -0.003 0.000 0.197 85 D C 1.912 178.156 176.300 -0.093 0.000 0.984 85 D CA 0.897 54.859 54.000 -0.063 0.000 0.826 85 D CB -0.628 40.230 40.800 0.096 0.000 0.973 85 D HN 0.344 nan 8.370 nan 0.000 0.460 86 L N 0.771 121.996 121.223 0.004 0.000 1.955 86 L HA -0.214 4.124 4.340 -0.003 0.000 0.213 86 L C 2.131 178.909 176.870 -0.154 0.000 1.072 86 L CA 1.997 56.803 54.840 -0.056 0.000 0.755 86 L CB -0.816 41.203 42.059 -0.066 0.000 0.888 86 L HN 0.087 nan 8.230 nan 0.000 0.432 87 H N -1.078 117.991 119.070 -0.002 0.000 2.489 87 H HA -0.052 4.502 4.556 -0.003 0.000 0.295 87 H C 1.951 177.203 175.328 -0.126 0.000 1.082 87 H CA 1.329 57.405 56.048 0.047 0.000 1.295 87 H CB -0.173 29.742 29.762 0.256 0.000 1.380 87 H HN 0.528 nan 8.280 nan 0.000 0.548 88 A N -0.498 122.194 122.820 -0.214 0.000 1.997 88 A HA -0.018 4.300 4.320 -0.003 0.000 0.212 88 A C 1.413 178.665 177.584 -0.554 0.000 1.178 88 A CA 0.686 52.334 52.037 -0.648 0.000 0.698 88 A CB 0.148 18.847 19.000 -0.502 0.000 0.842 88 A HN 0.374 nan 8.150 nan 0.000 0.458 89 H N -0.437 118.534 119.070 -0.165 0.000 2.506 89 H HA 0.183 4.737 4.556 -0.003 0.000 0.289 89 H C 1.367 176.622 175.328 -0.123 0.000 1.009 89 H CA 1.095 57.065 56.048 -0.130 0.000 1.303 89 H CB 0.158 29.874 29.762 -0.077 0.000 1.453 89 H HN 0.314 nan 8.280 nan 0.000 0.526 90 K N 0.834 121.220 120.400 -0.023 0.000 2.159 90 K HA 0.176 4.494 4.320 -0.003 0.000 0.210 90 K C 2.385 178.925 176.600 -0.098 0.000 1.026 90 K CA 0.015 56.268 56.287 -0.057 0.000 0.959 90 K CB -0.596 31.867 32.500 -0.061 0.000 0.890 90 K HN 0.078 nan 8.250 nan 0.000 0.459 91 L N 0.869 122.003 121.223 -0.149 0.000 2.043 91 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 91 L C 0.470 177.300 176.870 -0.067 0.000 1.075 91 L CA 0.817 55.568 54.840 -0.149 0.000 0.752 91 L CB -0.626 41.272 42.059 -0.270 0.000 0.891 91 L HN 0.258 nan 8.230 nan 0.000 0.432 92 R N -0.699 119.734 120.500 -0.111 0.000 3.333 92 R HA -0.133 4.205 4.340 -0.003 0.000 0.256 92 R C -0.826 175.525 176.300 0.084 0.000 1.010 92 R CA 0.201 56.232 56.100 -0.115 0.000 0.680 92 R CB -2.048 28.214 30.300 -0.063 0.000 1.102 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 V N 0.497 120.492 119.914 0.135 0.000 2.686 93 V HA 0.059 4.177 4.120 -0.003 0.000 0.295 93 V C 1.116 177.429 176.094 0.365 0.000 1.055 93 V CA -0.359 61.957 62.300 0.026 0.000 1.050 93 V CB 1.351 33.069 31.823 -0.175 0.000 0.984 93 V HN 0.259 nan 8.190 nan 0.000 0.482 94 D N 5.484 126.053 120.400 0.282 0.000 2.383 94 D HA 0.103 4.741 4.640 -0.003 0.000 0.252 94 D C -1.614 174.844 176.300 0.264 0.000 1.166 94 D CA -1.359 52.824 54.000 0.306 0.000 0.879 94 D CB 1.965 42.939 40.800 0.290 0.000 1.164 94 D HN 0.270 nan 8.370 nan 0.000 0.462 95 P HA -0.189 nan 4.420 nan 0.000 0.218 95 P C 1.466 178.832 177.300 0.110 0.000 1.146 95 P CA 0.451 63.529 63.100 -0.037 0.000 0.820 95 P CB 0.285 31.839 31.700 -0.243 0.000 0.778 96 V N -0.039 119.934 119.914 0.099 0.000 2.490 96 V HA -0.219 3.899 4.120 -0.003 0.000 0.250 96 V C 1.798 177.929 176.094 0.061 0.000 1.061 96 V CA 1.929 64.267 62.300 0.063 0.000 1.064 96 V CB -0.923 30.933 31.823 0.054 0.000 0.670 96 V HN 0.157 nan 8.190 nan 0.000 0.461 97 N N -0.418 118.342 118.700 0.099 0.000 2.396 97 N HA -0.099 4.639 4.740 -0.003 0.000 0.180 97 N C 1.659 177.126 175.510 -0.073 0.000 1.028 97 N CA 1.449 54.501 53.050 0.004 0.000 0.893 97 N CB -0.310 38.164 38.487 -0.021 0.000 0.967 97 N HN 0.552 nan 8.380 nan 0.000 0.440 98 F N 1.914 121.807 119.950 -0.095 0.000 2.216 98 F HA -0.063 4.463 4.527 -0.002 0.000 0.300 98 F C 2.364 178.103 175.800 -0.102 0.000 1.085 98 F CA 0.994 58.927 58.000 -0.112 0.000 1.326 98 F CB 0.073 38.981 39.000 -0.154 0.000 1.027 98 F HN -0.063 nan 8.300 nan 0.000 0.497 99 K N 0.184 120.620 120.400 0.059 0.000 2.103 99 K HA -0.070 4.248 4.320 -0.003 0.000 0.204 99 K C 2.005 178.569 176.600 -0.060 0.000 1.052 99 K CA 0.992 57.275 56.287 -0.006 0.000 0.945 99 K CB -0.371 32.107 32.500 -0.036 0.000 0.722 99 K HN 0.325 nan 8.250 nan 0.000 0.443 100 L N 0.678 121.809 121.223 -0.154 0.000 2.046 100 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 100 L C 2.449 179.264 176.870 -0.091 0.000 1.077 100 L CA 0.614 55.269 54.840 -0.308 0.000 0.747 100 L CB -0.454 41.332 42.059 -0.456 0.000 0.896 100 L HN 0.122 nan 8.230 nan 0.000 0.432 101 L N -0.638 120.540 121.223 -0.076 0.000 2.072 101 L HA -0.110 4.228 4.340 -0.003 0.000 0.205 101 L C 2.608 179.471 176.870 -0.012 0.000 1.079 101 L CA 1.597 56.403 54.840 -0.057 0.000 0.752 101 L CB -0.442 41.539 42.059 -0.129 0.000 0.906 101 L HN 0.059 nan 8.230 nan 0.000 0.436 102 S N -1.197 114.508 115.700 0.007 0.000 2.370 102 S HA -0.296 4.172 4.470 -0.003 0.000 0.226 102 S C 1.960 176.612 174.600 0.086 0.000 1.033 102 S CA 1.561 59.786 58.200 0.042 0.000 1.011 102 S CB -0.656 62.571 63.200 0.044 0.000 0.852 102 S HN 0.743 nan 8.310 nan 0.000 0.457 103 H N 0.369 119.452 119.070 0.023 0.000 2.387 103 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 103 H C 2.010 177.378 175.328 0.068 0.000 1.090 103 H CA 1.562 57.644 56.048 0.057 0.000 1.332 103 H CB -0.667 29.122 29.762 0.044 0.000 1.386 103 H HN 0.372 nan 8.280 nan 0.000 0.516 104 C N -0.221 119.029 119.300 -0.083 0.000 2.446 104 C HA 0.017 4.475 4.460 -0.003 0.000 0.279 104 C C 2.591 177.518 174.990 -0.105 0.000 1.366 104 C CA 0.210 59.158 59.018 -0.118 0.000 1.763 104 C CB -0.966 26.775 27.740 0.001 0.000 1.929 104 C HN 0.485 nan 8.230 nan 0.000 0.509 105 L N -0.254 120.946 121.223 -0.038 0.000 2.044 105 L HA -0.009 4.330 4.340 -0.003 0.000 0.205 105 L C 2.309 179.187 176.870 0.012 0.000 1.075 105 L CA 1.476 56.336 54.840 0.033 0.000 0.747 105 L CB -1.262 40.858 42.059 0.103 0.000 0.903 105 L HN 0.146 nan 8.230 nan 0.000 0.435 106 L N -1.034 120.186 121.223 -0.004 0.000 2.042 106 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 106 L C 2.488 179.178 176.870 -0.300 0.000 1.076 106 L CA 1.446 56.273 54.840 -0.021 0.000 0.749 106 L CB -0.710 41.389 42.059 0.066 0.000 0.893 106 L HN 0.032 nan 8.230 nan 0.000 0.432 107 V N -1.428 118.292 119.914 -0.324 0.000 2.515 107 V HA -0.271 3.847 4.120 -0.003 0.000 0.250 107 V C 2.346 178.251 176.094 -0.315 0.000 1.058 107 V CA 2.053 64.138 62.300 -0.359 0.000 1.064 107 V CB -0.790 30.828 31.823 -0.341 0.000 0.675 107 V HN 0.500 nan 8.190 nan 0.000 0.461 108 T N 0.097 114.514 114.554 -0.228 0.000 2.812 108 T HA -0.054 4.294 4.350 -0.003 0.000 0.264 108 T C 1.844 176.404 174.700 -0.234 0.000 1.042 108 T CA 1.039 63.034 62.100 -0.175 0.000 1.140 108 T CB -0.209 68.582 68.868 -0.128 0.000 0.870 108 T HN 0.170 nan 8.240 nan 0.000 0.445 109 L N 1.309 122.396 121.223 -0.226 0.000 2.093 109 L HA 0.099 4.437 4.340 -0.003 0.000 0.208 109 L C 2.755 179.396 176.870 -0.382 0.000 1.085 109 L CA 1.358 56.088 54.840 -0.184 0.000 0.755 109 L CB -1.146 40.940 42.059 0.046 0.000 0.904 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 A N -0.788 121.553 122.820 -0.797 0.000 1.902 110 A HA -0.089 4.230 4.320 -0.003 0.000 0.217 110 A C 2.324 179.633 177.584 -0.457 0.000 1.181 110 A CA 1.599 53.029 52.037 -1.012 0.000 0.623 110 A CB -0.775 17.505 19.000 -1.200 0.000 0.818 110 A HN 0.360 nan 8.150 nan 0.000 0.443 111 A N -2.489 120.098 122.820 -0.388 0.000 2.208 111 A HA 0.059 4.377 4.320 -0.003 0.000 0.209 111 A C 1.677 178.978 177.584 -0.471 0.000 1.161 111 A CA 0.897 52.715 52.037 -0.366 0.000 0.782 111 A CB -0.472 18.309 19.000 -0.365 0.000 0.816 111 A HN 0.646 nan 8.150 nan 0.000 0.477 112 H N -1.509 117.390 119.070 -0.285 0.000 3.058 112 H HA 0.327 4.881 4.556 -0.003 0.000 0.258 112 H C -0.347 174.932 175.328 -0.082 0.000 1.015 112 H CA 0.233 56.145 56.048 -0.226 0.000 1.210 112 H CB 0.611 30.058 29.762 -0.525 0.000 1.481 112 H HN 0.294 nan 8.280 nan 0.000 0.492 113 L N 3.401 124.630 121.223 0.010 0.000 2.556 113 L HA 0.235 4.573 4.340 -0.003 0.000 0.243 113 L C -1.710 175.199 176.870 0.063 0.000 1.331 113 L CA -1.312 53.569 54.840 0.069 0.000 0.927 113 L CB 1.573 43.701 42.059 0.115 0.000 1.219 113 L HN -0.104 nan 8.230 nan 0.000 0.490 114 P HA -0.184 nan 4.420 nan 0.000 0.221 114 P C 1.167 178.513 177.300 0.075 0.000 1.145 114 P CA 1.247 64.372 63.100 0.041 0.000 0.795 114 P CB 0.626 32.334 31.700 0.014 0.000 0.775 115 A N -0.121 122.745 122.820 0.076 0.000 1.973 115 A HA 0.024 4.342 4.320 -0.003 0.000 0.210 115 A C 2.052 179.691 177.584 0.091 0.000 1.200 115 A CA 0.614 52.694 52.037 0.073 0.000 0.707 115 A CB -0.563 18.469 19.000 0.052 0.000 0.862 115 A HN 0.023 nan 8.150 nan 0.000 0.461 116 E N -1.056 119.213 120.200 0.114 0.000 2.285 116 E HA 0.066 4.415 4.350 -0.003 0.000 0.194 116 E C -0.017 176.691 176.600 0.180 0.000 0.997 116 E CA 0.205 56.681 56.400 0.127 0.000 0.845 116 E CB -0.121 29.654 29.700 0.125 0.000 0.782 116 E HN 0.490 nan 8.360 nan 0.000 0.491 117 F N 2.311 122.286 119.950 0.042 0.000 2.626 117 F HA 0.123 4.648 4.527 -0.004 0.000 0.353 117 F C 0.428 176.266 175.800 0.062 0.000 1.230 117 F CA -0.500 57.528 58.000 0.047 0.000 1.298 117 F CB -0.483 38.523 39.000 0.009 0.000 1.670 117 F HN -0.179 nan 8.300 nan 0.000 0.633 118 T N 1.023 115.541 114.554 -0.059 0.000 2.770 118 T HA 0.311 4.659 4.350 -0.003 0.000 0.281 118 T C -1.717 172.889 174.700 -0.157 0.000 0.981 118 T CA -1.577 60.489 62.100 -0.056 0.000 0.955 118 T CB 1.158 70.009 68.868 -0.028 0.000 1.060 118 T HN 0.101 nan 8.240 nan 0.000 0.531 119 P HA 0.059 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.844 177.300 -0.133 0.000 1.153 119 P CA 1.327 64.370 63.100 -0.095 0.000 0.844 119 P CB -0.310 31.357 31.700 -0.055 0.000 0.787 120 A N -0.565 122.199 122.820 -0.094 0.000 1.873 120 A HA -0.134 4.184 4.320 -0.003 0.000 0.215 120 A C 2.306 179.841 177.584 -0.081 0.000 1.186 120 A CA 1.729 53.719 52.037 -0.077 0.000 0.616 120 A CB -1.679 17.292 19.000 -0.048 0.000 0.823 120 A HN -0.001 nan 8.150 nan 0.000 0.442 121 V N -0.074 119.786 119.914 -0.090 0.000 2.407 121 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 121 V C 2.432 178.459 176.094 -0.111 0.000 1.055 121 V CA 2.298 64.554 62.300 -0.074 0.000 1.049 121 V CB -1.165 30.632 31.823 -0.044 0.000 0.662 121 V HN 0.857 nan 8.190 nan 0.000 0.455 122 H N 0.308 119.093 119.070 -0.475 0.000 2.352 122 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 122 H C 2.235 177.449 175.328 -0.190 0.000 1.097 122 H CA 1.429 57.110 56.048 -0.613 0.000 1.311 122 H CB 0.116 29.350 29.762 -0.881 0.000 1.377 122 H HN 0.425 nan 8.280 nan 0.000 0.504 123 A N 0.063 122.808 122.820 -0.126 0.000 1.930 123 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 123 A C 2.543 180.122 177.584 -0.009 0.000 1.175 123 A CA 1.544 53.508 52.037 -0.121 0.000 0.627 123 A CB -0.507 18.408 19.000 -0.141 0.000 0.815 123 A HN 0.492 nan 8.150 nan 0.000 0.443 124 S N -0.229 115.474 115.700 0.005 0.000 2.406 124 S HA 0.003 4.472 4.470 -0.003 0.000 0.228 124 S C 1.769 176.435 174.600 0.110 0.000 1.020 124 S CA 1.100 59.324 58.200 0.040 0.000 0.965 124 S CB -0.329 62.878 63.200 0.012 0.000 0.798 124 S HN 0.483 nan 8.310 nan 0.000 0.488 125 L N 1.191 122.498 121.223 0.140 0.000 2.072 125 L HA -0.110 4.228 4.340 -0.003 0.000 0.205 125 L C 2.390 179.408 176.870 0.245 0.000 1.079 125 L CA 1.390 56.369 54.840 0.231 0.000 0.752 125 L CB -0.487 41.736 42.059 0.273 0.000 0.906 125 L HN 0.234 nan 8.230 nan 0.000 0.436 126 D N 0.148 120.679 120.400 0.218 0.000 2.104 126 D HA -0.268 4.370 4.640 -0.003 0.000 0.194 126 D C 2.199 178.559 176.300 0.100 0.000 0.994 126 D CA 1.480 55.585 54.000 0.175 0.000 0.830 126 D CB 0.104 41.013 40.800 0.180 0.000 0.959 126 D HN 0.040 nan 8.370 nan 0.000 0.452 127 K N -1.127 119.327 120.400 0.089 0.000 2.032 127 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 127 K C 2.097 178.730 176.600 0.055 0.000 1.048 127 K CA 1.270 57.590 56.287 0.055 0.000 0.927 127 K CB -0.430 32.102 32.500 0.053 0.000 0.712 127 K HN 0.189 nan 8.250 nan 0.000 0.441 128 F N 1.546 121.482 119.950 -0.024 0.000 2.095 128 F HA -0.172 4.354 4.527 -0.003 0.000 0.298 128 F C 1.632 177.393 175.800 -0.065 0.000 1.104 128 F CA 1.471 59.440 58.000 -0.053 0.000 1.232 128 F CB -0.311 38.645 39.000 -0.072 0.000 0.987 128 F HN -0.021 nan 8.300 nan 0.000 0.475 129 L N -0.213 120.857 121.223 -0.255 0.000 2.201 129 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 129 L C 2.657 179.391 176.870 -0.227 0.000 1.105 129 L CA 0.954 55.604 54.840 -0.315 0.000 0.775 129 L CB -0.985 41.036 42.059 -0.064 0.000 0.913 129 L HN 0.276 nan 8.230 nan 0.000 0.440 130 A N -1.370 121.367 122.820 -0.138 0.000 2.016 130 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 130 A C 2.502 179.990 177.584 -0.161 0.000 1.162 130 A CA 1.567 53.536 52.037 -0.112 0.000 0.662 130 A CB -0.332 18.631 19.000 -0.061 0.000 0.812 130 A HN 0.310 nan 8.150 nan 0.000 0.450 131 S N -0.535 115.043 115.700 -0.203 0.000 2.387 131 S HA -0.087 4.381 4.470 -0.003 0.000 0.226 131 S C 1.847 176.292 174.600 -0.258 0.000 1.026 131 S CA 1.416 59.497 58.200 -0.198 0.000 0.972 131 S CB -0.335 62.771 63.200 -0.156 0.000 0.814 131 S HN 0.288 nan 8.310 nan 0.000 0.477 132 V N 1.616 121.300 119.914 -0.384 0.000 2.427 132 V HA -0.087 4.031 4.120 -0.003 0.000 0.248 132 V C 2.524 178.484 176.094 -0.225 0.000 1.051 132 V CA 1.975 64.072 62.300 -0.338 0.000 1.048 132 V CB -0.916 30.627 31.823 -0.467 0.000 0.666 132 V HN 0.460 nan 8.190 nan 0.000 0.456 133 S N -0.094 115.490 115.700 -0.192 0.000 2.368 133 S HA -0.190 4.278 4.470 -0.003 0.000 0.224 133 S C 2.096 176.465 174.600 -0.386 0.000 1.029 133 S CA 1.823 59.906 58.200 -0.194 0.000 0.988 133 S CB -0.466 62.685 63.200 -0.081 0.000 0.838 133 S HN 0.668 nan 8.310 nan 0.000 0.462 134 T N 2.542 116.928 114.554 -0.280 0.000 2.652 134 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 134 T C 1.987 176.528 174.700 -0.265 0.000 1.039 134 T CA 1.532 63.473 62.100 -0.266 0.000 1.153 134 T CB -0.571 68.188 68.868 -0.182 0.000 0.863 134 T HN 0.211 nan 8.240 nan 0.000 0.428 135 V N 1.566 121.350 119.914 -0.215 0.000 2.295 135 V HA -0.106 4.012 4.120 -0.003 0.000 0.246 135 V C 2.445 178.430 176.094 -0.183 0.000 1.049 135 V CA 1.481 63.681 62.300 -0.167 0.000 1.024 135 V CB -0.781 30.967 31.823 -0.124 0.000 0.648 135 V HN 0.434 nan 8.190 nan 0.000 0.447 136 L N -0.063 121.022 121.223 -0.230 0.000 2.450 136 L HA -0.118 4.220 4.340 -0.003 0.000 0.224 136 L C 2.101 178.779 176.870 -0.320 0.000 1.149 136 L CA 1.695 56.405 54.840 -0.217 0.000 0.816 136 L CB -0.471 41.477 42.059 -0.185 0.000 0.932 136 L HN 0.399 nan 8.230 nan 0.000 0.449 137 T N -2.790 111.457 114.554 -0.511 0.000 3.145 137 T HA 0.108 4.456 4.350 -0.003 0.000 0.281 137 T C 1.599 176.070 174.700 -0.381 0.000 1.003 137 T CA 0.260 61.921 62.100 -0.732 0.000 0.901 137 T CB 0.145 68.299 68.868 -1.190 0.000 1.112 137 T HN 0.150 nan 8.240 nan 0.000 0.535 138 S N 1.592 117.180 115.700 -0.187 0.000 2.368 138 S HA -0.002 4.466 4.470 -0.003 0.000 0.224 138 S C 1.594 176.191 174.600 -0.005 0.000 1.029 138 S CA 0.990 59.132 58.200 -0.097 0.000 0.988 138 S CB -0.093 63.061 63.200 -0.076 0.000 0.838 138 S HN 0.336 nan 8.310 nan 0.000 0.462 139 K N 0.600 121.030 120.400 0.049 0.000 2.458 139 K HA 0.275 4.593 4.320 -0.003 0.000 0.194 139 K C 0.878 177.552 176.600 0.125 0.000 1.024 139 K CA 0.061 56.388 56.287 0.066 0.000 1.108 139 K CB -0.481 32.013 32.500 -0.010 0.000 0.846 139 K HN 0.481 nan 8.250 nan 0.000 0.518 140 Y N 1.141 121.391 120.300 -0.083 0.000 2.256 140 Y HA -0.262 4.287 4.550 -0.003 0.000 0.288 140 Y C 0.892 176.791 175.900 -0.002 0.000 1.155 140 Y CA 0.653 58.723 58.100 -0.051 0.000 1.203 140 Y CB 0.221 38.643 38.460 -0.063 0.000 0.980 140 Y HN 0.106 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.154 56.100 0.089 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535