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 3ic0_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 L N 3.604 124.842 121.223 0.025 0.000 2.312 2 L HA 0.664 5.004 4.340 0.001 0.000 0.281 2 L C 0.946 177.826 176.870 0.017 0.000 1.070 2 L CA -0.100 54.760 54.840 0.034 0.000 0.805 2 L CB 1.812 43.906 42.059 0.060 0.000 1.174 2 L HN 0.900 nan 8.230 nan 0.000 0.434 3 S N 2.286 117.993 115.700 0.012 0.000 2.645 3 S HA 0.364 4.835 4.470 0.001 0.000 0.266 3 S C -1.958 172.644 174.600 0.002 0.000 1.258 3 S CA -1.128 57.074 58.200 0.004 0.000 0.990 3 S CB 1.258 64.458 63.200 0.000 0.000 0.967 3 S HN 0.384 nan 8.310 nan 0.000 0.556 4 P HA -0.014 nan 4.420 nan 0.000 0.215 4 P C 1.619 178.915 177.300 -0.007 0.000 1.153 4 P CA 1.928 65.026 63.100 -0.004 0.000 0.853 4 P CB -0.289 31.408 31.700 -0.004 0.000 0.788 5 A N -0.144 122.672 122.820 -0.007 0.000 1.940 5 A HA -0.239 4.081 4.320 0.001 0.000 0.219 5 A C 2.014 179.592 177.584 -0.010 0.000 1.176 5 A CA 2.060 54.092 52.037 -0.008 0.000 0.631 5 A CB -1.424 17.571 19.000 -0.008 0.000 0.814 5 A HN 0.103 nan 8.150 nan 0.000 0.446 6 D N -0.122 120.275 120.400 -0.006 0.000 2.117 6 D HA -0.130 4.511 4.640 0.001 0.000 0.197 6 D C 1.945 178.230 176.300 -0.025 0.000 0.987 6 D CA 1.472 55.470 54.000 -0.004 0.000 0.829 6 D CB -0.254 40.556 40.800 0.017 0.000 0.961 6 D HN 0.531 nan 8.370 nan 0.000 0.460 7 K N 0.096 120.481 120.400 -0.026 0.000 2.057 7 K HA -0.081 4.239 4.320 0.001 0.000 0.207 7 K C 2.224 178.788 176.600 -0.060 0.000 1.049 7 K CA 1.217 57.472 56.287 -0.052 0.000 0.931 7 K CB -0.263 32.220 32.500 -0.029 0.000 0.714 7 K HN 0.023 nan 8.250 nan 0.000 0.440 8 T N 1.497 116.030 114.554 -0.034 0.000 2.652 8 T HA -0.132 4.219 4.350 0.001 0.000 0.267 8 T C 1.616 176.302 174.700 -0.024 0.000 1.039 8 T CA 1.591 63.676 62.100 -0.025 0.000 1.153 8 T CB -0.338 68.522 68.868 -0.015 0.000 0.863 8 T HN 0.195 nan 8.240 nan 0.000 0.428 9 N N 0.822 119.509 118.700 -0.022 0.000 2.036 9 N HA -0.087 4.653 4.740 0.001 0.000 0.195 9 N C 1.962 177.463 175.510 -0.016 0.000 1.037 9 N CA 0.897 53.941 53.050 -0.011 0.000 0.855 9 N CB -0.944 37.539 38.487 -0.007 0.000 1.033 9 N HN 0.190 nan 8.380 nan 0.000 0.423 10 V N 1.305 121.176 119.914 -0.073 0.000 2.295 10 V HA -0.206 3.915 4.120 0.001 0.000 0.246 10 V C 2.169 178.207 176.094 -0.093 0.000 1.049 10 V CA 1.548 63.756 62.300 -0.153 0.000 1.024 10 V CB -0.391 31.168 31.823 -0.441 0.000 0.648 10 V HN 0.312 nan 8.190 nan 0.000 0.447 11 K N 0.084 120.430 120.400 -0.089 0.000 2.097 11 K HA -0.133 4.187 4.320 0.001 0.000 0.206 11 K C 2.285 178.906 176.600 0.033 0.000 1.049 11 K CA 1.471 57.746 56.287 -0.020 0.000 0.933 11 K CB -0.415 32.065 32.500 -0.033 0.000 0.717 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.337 124.170 122.820 0.021 0.000 1.873 12 A HA -0.107 4.214 4.320 0.001 0.000 0.215 12 A C 2.351 179.967 177.584 0.053 0.000 1.186 12 A CA 1.850 53.905 52.037 0.030 0.000 0.616 12 A CB -0.727 18.286 19.000 0.021 0.000 0.823 12 A HN 0.332 nan 8.150 nan 0.000 0.442 13 A N -1.593 121.277 122.820 0.083 0.000 1.873 13 A HA -0.164 4.156 4.320 0.001 0.000 0.215 13 A C 2.163 179.831 177.584 0.139 0.000 1.186 13 A CA 1.322 53.434 52.037 0.125 0.000 0.616 13 A CB -0.920 18.185 19.000 0.175 0.000 0.823 13 A HN 0.827 nan 8.150 nan 0.000 0.442 14 W N 0.889 122.194 121.300 0.009 0.000 2.402 14 W HA -0.095 4.566 4.660 0.001 0.000 0.286 14 W C 1.977 178.505 176.519 0.014 0.000 1.221 14 W CA 1.276 58.633 57.345 0.020 0.000 1.257 14 W CB -0.284 29.161 29.460 -0.025 0.000 1.120 14 W HN 0.391 nan 8.180 nan 0.000 0.551 15 G N 0.874 109.694 108.800 0.033 0.000 2.470 15 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 15 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 15 G C 1.548 176.379 174.900 -0.114 0.000 1.121 15 G CA 0.537 45.614 45.100 -0.039 0.000 0.766 15 G HN 0.080 nan 8.290 nan 0.000 0.553 16 K N 0.357 120.698 120.400 -0.098 0.000 2.217 16 K HA 0.068 4.389 4.320 0.001 0.000 0.202 16 K C 2.522 179.038 176.600 -0.140 0.000 1.051 16 K CA 0.337 56.578 56.287 -0.078 0.000 0.952 16 K CB -0.460 32.037 32.500 -0.006 0.000 0.736 16 K HN 0.293 nan 8.250 nan 0.000 0.453 17 V N 0.934 120.659 119.914 -0.315 0.000 2.295 17 V HA -0.193 3.927 4.120 0.001 0.000 0.246 17 V C 1.870 177.721 176.094 -0.406 0.000 1.049 17 V CA 1.769 63.806 62.300 -0.438 0.000 1.024 17 V CB -1.258 29.990 31.823 -0.957 0.000 0.648 17 V HN 0.561 nan 8.190 nan 0.000 0.447 18 G N 0.359 108.929 108.800 -0.384 0.000 2.661 18 G HA2 -0.381 3.580 3.960 0.001 0.000 0.327 18 G HA3 -0.381 3.580 3.960 0.001 0.000 0.327 18 G C 1.149 175.868 174.900 -0.302 0.000 1.320 18 G CA 0.956 45.886 45.100 -0.284 0.000 0.997 18 G HN 1.216 nan 8.290 nan 0.000 0.543 19 A N -1.171 121.459 122.820 -0.316 0.000 2.259 19 A HA 0.060 4.381 4.320 0.001 0.000 0.212 19 A C 1.783 179.133 177.584 -0.389 0.000 1.178 19 A CA 2.035 53.888 52.037 -0.307 0.000 0.734 19 A CB -0.531 18.298 19.000 -0.285 0.000 0.774 19 A HN 0.693 nan 8.150 nan 0.000 0.481 20 H N -0.775 118.020 119.070 -0.459 0.000 2.547 20 H HA 0.236 4.792 4.556 0.001 0.000 0.266 20 H C 2.308 177.237 175.328 -0.665 0.000 0.988 20 H CA 0.490 56.087 56.048 -0.751 0.000 1.147 20 H CB -0.335 28.535 29.762 -1.486 0.000 1.365 20 H HN 0.550 nan 8.280 nan 0.000 0.589 21 A N 0.939 123.568 122.820 -0.319 0.000 1.882 21 A HA -0.270 4.050 4.320 0.001 0.000 0.220 21 A C 2.808 180.373 177.584 -0.031 0.000 1.253 21 A CA 2.270 54.221 52.037 -0.144 0.000 0.664 21 A CB -1.327 17.653 19.000 -0.033 0.000 0.838 21 A HN 0.482 nan 8.150 nan 0.000 0.460 22 G N -1.170 107.609 108.800 -0.035 0.000 2.459 22 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 22 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 22 G C 1.519 176.440 174.900 0.036 0.000 1.183 22 G CA 1.218 46.327 45.100 0.014 0.000 0.776 22 G HN 0.716 nan 8.290 nan 0.000 0.552 23 E N -0.744 119.460 120.200 0.006 0.000 2.085 23 E HA -0.176 4.174 4.350 0.001 0.000 0.194 23 E C 2.235 178.962 176.600 0.211 0.000 0.994 23 E CA 0.943 57.391 56.400 0.079 0.000 0.801 23 E CB -0.183 29.558 29.700 0.067 0.000 0.743 23 E HN 0.491 nan 8.360 nan 0.000 0.453 24 Y N -0.000 120.247 120.300 -0.089 0.000 2.242 24 Y HA 0.013 4.563 4.550 0.001 0.000 0.291 24 Y C 2.473 178.378 175.900 0.008 0.000 1.137 24 Y CA 1.006 59.048 58.100 -0.097 0.000 1.181 24 Y CB -1.205 37.153 38.460 -0.171 0.000 0.989 24 Y HN 0.156 nan 8.280 nan 0.000 0.527 25 G N -0.291 108.637 108.800 0.213 0.000 2.421 25 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 25 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 25 G C 1.984 176.946 174.900 0.103 0.000 1.171 25 G CA 1.301 46.499 45.100 0.163 0.000 0.775 25 G HN 0.450 nan 8.290 nan 0.000 0.543 26 A N 0.742 123.623 122.820 0.102 0.000 1.877 26 A HA -0.072 4.249 4.320 0.001 0.000 0.216 26 A C 2.169 179.792 177.584 0.064 0.000 1.186 26 A CA 2.105 54.193 52.037 0.085 0.000 0.620 26 A CB -0.556 18.491 19.000 0.078 0.000 0.822 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.169 120.078 120.200 0.077 0.000 2.085 27 E HA -0.145 4.206 4.350 0.001 0.000 0.194 27 E C 2.103 178.706 176.600 0.006 0.000 0.994 27 E CA 1.120 57.553 56.400 0.055 0.000 0.801 27 E CB -0.274 29.464 29.700 0.063 0.000 0.743 27 E HN 0.541 nan 8.360 nan 0.000 0.453 28 A N 0.862 123.684 122.820 0.003 0.000 1.902 28 A HA -0.151 4.170 4.320 0.001 0.000 0.217 28 A C 2.183 179.694 177.584 -0.121 0.000 1.181 28 A CA 1.190 53.203 52.037 -0.039 0.000 0.623 28 A CB -0.608 18.394 19.000 0.003 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -0.903 120.223 121.223 -0.163 0.000 2.027 29 L HA -0.192 4.149 4.340 0.001 0.000 0.206 29 L C 2.683 179.283 176.870 -0.450 0.000 1.074 29 L CA 1.829 56.398 54.840 -0.451 0.000 0.745 29 L CB -0.512 41.350 42.059 -0.328 0.000 0.898 29 L HN 0.610 nan 8.230 nan 0.000 0.433 30 E N 0.493 120.645 120.200 -0.079 0.000 2.085 30 E HA -0.260 4.090 4.350 0.001 0.000 0.194 30 E C 2.346 178.965 176.600 0.030 0.000 0.994 30 E CA 1.258 57.712 56.400 0.089 0.000 0.801 30 E CB 0.071 29.850 29.700 0.131 0.000 0.743 30 E HN 0.349 nan 8.360 nan 0.000 0.453 31 R N -0.054 120.426 120.500 -0.033 0.000 2.081 31 R HA -0.131 4.209 4.340 0.001 0.000 0.235 31 R C 2.556 178.824 176.300 -0.052 0.000 1.131 31 R CA 1.797 57.869 56.100 -0.047 0.000 0.960 31 R CB -0.323 29.938 30.300 -0.065 0.000 0.856 31 R HN 0.356 nan 8.270 nan 0.000 0.436 32 M N -0.075 119.474 119.600 -0.086 0.000 2.099 32 M HA -0.152 4.329 4.480 0.001 0.000 0.262 32 M C 1.380 177.725 176.300 0.074 0.000 1.067 32 M CA 1.723 57.032 55.300 0.016 0.000 1.124 32 M CB -0.034 32.476 32.600 -0.150 0.000 1.353 32 M HN 0.009 nan 8.290 nan 0.000 0.410 33 F N 0.915 120.896 119.950 0.053 0.000 2.126 33 F HA -0.209 4.319 4.527 0.001 0.000 0.299 33 F C 2.164 177.975 175.800 0.018 0.000 1.096 33 F CA 1.370 59.391 58.000 0.034 0.000 1.255 33 F CB -1.155 37.834 39.000 -0.017 0.000 0.997 33 F HN 0.170 nan 8.300 nan 0.000 0.479 34 L N -1.577 119.745 121.223 0.166 0.000 2.131 34 L HA -0.139 4.202 4.340 0.001 0.000 0.206 34 L C 2.375 179.203 176.870 -0.071 0.000 1.087 34 L CA 1.086 55.954 54.840 0.046 0.000 0.767 34 L CB -0.632 41.437 42.059 0.016 0.000 0.917 34 L HN 0.025 nan 8.230 nan 0.000 0.441 35 S N -0.837 114.737 115.700 -0.211 0.000 2.425 35 S HA 0.061 4.531 4.470 0.001 0.000 0.225 35 S C 0.225 174.377 174.600 -0.748 0.000 1.024 35 S CA 0.694 58.549 58.200 -0.575 0.000 0.951 35 S CB 0.105 62.745 63.200 -0.933 0.000 0.796 35 S HN 0.182 nan 8.310 nan 0.000 0.498 36 F N 0.596 120.598 119.950 0.086 0.000 2.660 36 F HA 0.405 4.933 4.527 0.001 0.000 0.352 36 F C -2.360 173.519 175.800 0.132 0.000 1.257 36 F CA -2.518 55.538 58.000 0.092 0.000 1.200 36 F CB 0.945 39.993 39.000 0.080 0.000 1.473 36 F HN -0.071 nan 8.300 nan 0.000 0.561 37 P HA -0.197 nan 4.420 nan 0.000 0.217 37 P C 1.816 179.240 177.300 0.206 0.000 1.148 37 P CA 1.910 65.123 63.100 0.189 0.000 0.828 37 P CB -0.082 31.684 31.700 0.111 0.000 0.783 38 T N -3.691 110.987 114.554 0.208 0.000 2.897 38 T HA -0.182 4.169 4.350 0.001 0.000 0.271 38 T C 1.670 176.522 174.700 0.254 0.000 1.084 38 T CA 1.922 64.131 62.100 0.182 0.000 1.123 38 T CB -1.814 67.149 68.868 0.158 0.000 0.865 38 T HN 0.262 nan 8.240 nan 0.000 0.496 39 T N -0.283 114.477 114.554 0.344 0.000 3.035 39 T HA 0.082 4.432 4.350 0.001 0.000 0.268 39 T C 1.754 176.808 174.700 0.589 0.000 1.109 39 T CA 0.608 62.990 62.100 0.469 0.000 1.119 39 T CB -0.429 68.680 68.868 0.401 0.000 0.900 39 T HN 0.449 nan 8.240 nan 0.000 0.503 40 K N 1.491 122.136 120.400 0.408 0.000 2.283 40 K HA -0.039 4.281 4.320 0.001 0.000 0.202 40 K C 2.538 179.243 176.600 0.176 0.000 1.048 40 K CA 1.495 57.893 56.287 0.185 0.000 0.948 40 K CB -0.445 32.042 32.500 -0.022 0.000 0.742 40 K HN 0.662 nan 8.250 nan 0.000 0.458 41 T N -1.888 112.750 114.554 0.141 0.000 3.025 41 T HA -0.162 4.189 4.350 0.001 0.000 0.270 41 T C 1.377 176.014 174.700 -0.104 0.000 1.126 41 T CA 0.920 63.012 62.100 -0.013 0.000 1.105 41 T CB -0.302 68.500 68.868 -0.110 0.000 0.884 41 T HN 0.206 nan 8.240 nan 0.000 0.522 42 Y N -0.085 120.229 120.300 0.023 0.000 2.482 42 Y HA 0.411 4.962 4.550 0.001 0.000 0.270 42 Y C 0.395 175.980 175.900 -0.525 0.000 1.152 42 Y CA -0.610 57.350 58.100 -0.233 0.000 1.292 42 Y CB 0.264 38.538 38.460 -0.311 0.000 1.070 42 Y HN 0.258 nan 8.280 nan 0.000 0.528 43 F N 0.060 119.982 119.950 -0.047 0.000 2.688 43 F HA 0.319 4.847 4.527 0.001 0.000 0.376 43 F C -1.682 174.061 175.800 -0.095 0.000 1.428 43 F CA -2.319 55.509 58.000 -0.286 0.000 1.156 43 F CB 0.461 39.014 39.000 -0.745 0.000 1.141 43 F HN -0.132 nan 8.300 nan 0.000 0.521 44 P HA -0.214 nan 4.420 nan 0.000 0.218 44 P C 0.819 178.253 177.300 0.224 0.000 1.146 44 P CA 1.933 65.131 63.100 0.163 0.000 0.813 44 P CB -0.205 31.556 31.700 0.102 0.000 0.778 45 H N -4.841 114.314 119.070 0.142 0.000 2.575 45 H HA 0.289 4.846 4.556 0.001 0.000 0.267 45 H C 0.537 176.015 175.328 0.250 0.000 0.966 45 H CA -0.809 55.337 56.048 0.163 0.000 1.165 45 H CB -0.592 29.261 29.762 0.151 0.000 1.433 45 H HN -0.072 nan 8.280 nan 0.000 0.544 46 F N 2.464 122.180 119.950 -0.391 0.000 2.410 46 F HA 0.118 4.645 4.527 0.001 0.000 0.334 46 F C 0.549 176.244 175.800 -0.176 0.000 1.134 46 F CA -1.162 56.653 58.000 -0.308 0.000 1.227 46 F CB 0.797 39.630 39.000 -0.279 0.000 1.194 46 F HN 0.193 nan 8.300 nan 0.000 0.571 47 D N 2.891 123.262 120.400 -0.048 0.000 2.380 47 D HA 0.193 4.834 4.640 0.001 0.000 0.230 47 D C -0.063 176.218 176.300 -0.032 0.000 1.154 47 D CA 0.082 54.053 54.000 -0.048 0.000 0.859 47 D CB 0.226 40.980 40.800 -0.076 0.000 1.045 47 D HN 0.476 nan 8.370 nan 0.000 0.495 48 L N 2.726 123.914 121.223 -0.060 0.000 2.741 48 L HA 0.151 4.492 4.340 0.001 0.000 0.237 48 L C 0.881 177.730 176.870 -0.034 0.000 1.178 48 L CA -0.429 54.346 54.840 -0.109 0.000 0.973 48 L CB -0.312 41.547 42.059 -0.333 0.000 1.255 48 L HN 0.334 nan 8.230 nan 0.000 0.498 49 S N -1.836 113.858 115.700 -0.010 0.000 2.584 49 S HA 0.030 4.501 4.470 0.001 0.000 0.270 49 S C 0.102 174.731 174.600 0.048 0.000 1.346 49 S CA -0.488 57.729 58.200 0.027 0.000 1.018 49 S CB 0.514 63.727 63.200 0.021 0.000 0.899 49 S HN 0.343 nan 8.310 nan 0.000 0.542 50 H N 0.791 119.873 119.070 0.021 0.000 3.094 50 H HA 0.359 4.916 4.556 0.001 0.000 0.320 50 H C 1.620 176.964 175.328 0.027 0.000 1.000 50 H CA 1.574 57.639 56.048 0.030 0.000 1.413 50 H CB -0.325 29.450 29.762 0.021 0.000 1.405 50 H HN 1.208 nan 8.280 nan 0.000 0.586 51 G N 3.084 111.477 108.800 -0.678 0.000 2.184 51 G HA2 -0.346 3.614 3.960 0.001 0.000 0.264 51 G HA3 -0.346 3.614 3.960 0.001 0.000 0.264 51 G C 0.528 175.328 174.900 -0.167 0.000 0.975 51 G CA 0.579 45.420 45.100 -0.432 0.000 0.642 51 G HN 1.049 nan 8.290 nan 0.000 0.536 52 S N 0.180 115.817 115.700 -0.106 0.000 2.573 52 S HA 0.425 4.895 4.470 0.001 0.000 0.297 52 S C 1.795 176.367 174.600 -0.047 0.000 1.280 52 S CA 0.775 58.941 58.200 -0.056 0.000 1.061 52 S CB 1.055 64.236 63.200 -0.031 0.000 0.812 52 S HN 1.769 nan 8.310 nan 0.000 0.500 53 A N 3.845 126.635 122.820 -0.049 0.000 2.072 53 A HA 0.036 4.357 4.320 0.001 0.000 0.216 53 A C 2.188 179.747 177.584 -0.043 0.000 1.156 53 A CA 0.967 52.980 52.037 -0.039 0.000 0.701 53 A CB -0.510 18.466 19.000 -0.040 0.000 0.816 53 A HN 0.949 nan 8.150 nan 0.000 0.458 54 Q N -0.424 119.323 119.800 -0.088 0.000 2.046 54 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 54 Q C 2.042 178.036 176.000 -0.011 0.000 0.975 54 Q CA 1.724 57.419 55.803 -0.179 0.000 0.836 54 Q CB -0.138 28.363 28.738 -0.395 0.000 0.896 54 Q HN 0.464 nan 8.270 nan 0.000 0.428 55 V N 1.144 121.107 119.914 0.082 0.000 2.427 55 V HA -0.264 3.856 4.120 0.001 0.000 0.248 55 V C 2.265 178.464 176.094 0.175 0.000 1.051 55 V CA 1.914 64.344 62.300 0.216 0.000 1.048 55 V CB -0.491 31.440 31.823 0.180 0.000 0.666 55 V HN 0.334 nan 8.190 nan 0.000 0.456 56 K N 0.286 120.739 120.400 0.088 0.000 2.057 56 K HA -0.137 4.183 4.320 0.001 0.000 0.207 56 K C 2.151 178.801 176.600 0.083 0.000 1.049 56 K CA 1.648 57.975 56.287 0.066 0.000 0.931 56 K CB -0.563 31.950 32.500 0.023 0.000 0.714 56 K HN 0.477 nan 8.250 nan 0.000 0.440 57 G N -0.372 108.478 108.800 0.083 0.000 2.404 57 G HA2 -0.297 3.664 3.960 0.001 0.000 0.215 57 G HA3 -0.297 3.664 3.960 0.001 0.000 0.215 57 G C 1.349 176.345 174.900 0.161 0.000 1.174 57 G CA 1.248 46.403 45.100 0.092 0.000 0.780 57 G HN 0.459 nan 8.290 nan 0.000 0.537 58 H N 0.655 119.819 119.070 0.157 0.000 2.357 58 H HA 0.029 4.585 4.556 0.001 0.000 0.301 58 H C 2.696 178.136 175.328 0.186 0.000 1.082 58 H CA 1.833 58.029 56.048 0.247 0.000 1.342 58 H CB -0.510 29.524 29.762 0.455 0.000 1.389 58 H HN 0.238 nan 8.280 nan 0.000 0.511 59 G N 0.334 109.227 108.800 0.154 0.000 2.450 59 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 59 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 59 G C 1.687 176.619 174.900 0.054 0.000 1.130 59 G CA 0.871 46.020 45.100 0.081 0.000 0.760 59 G HN 0.447 nan 8.290 nan 0.000 0.557 60 K N 0.149 120.582 120.400 0.055 0.000 2.155 60 K HA -0.048 4.273 4.320 0.001 0.000 0.203 60 K C 2.376 179.003 176.600 0.045 0.000 1.052 60 K CA 0.774 57.093 56.287 0.053 0.000 0.948 60 K CB -0.002 32.524 32.500 0.044 0.000 0.728 60 K HN 0.006 nan 8.250 nan 0.000 0.448 61 K N 0.566 120.969 120.400 0.006 0.000 2.026 61 K HA -0.081 4.240 4.320 0.001 0.000 0.208 61 K C 2.127 178.721 176.600 -0.011 0.000 1.048 61 K CA 1.008 57.292 56.287 -0.005 0.000 0.929 61 K CB -0.552 31.925 32.500 -0.040 0.000 0.713 61 K HN 0.031 nan 8.250 nan 0.000 0.439 62 V N 1.673 121.541 119.914 -0.077 0.000 2.295 62 V HA -0.235 3.885 4.120 0.001 0.000 0.246 62 V C 2.494 178.634 176.094 0.078 0.000 1.049 62 V CA 2.047 64.337 62.300 -0.018 0.000 1.024 62 V CB -0.893 30.907 31.823 -0.039 0.000 0.648 62 V HN 0.288 nan 8.190 nan 0.000 0.447 63 A N -0.168 122.745 122.820 0.154 0.000 1.933 63 A HA -0.234 4.086 4.320 0.001 0.000 0.218 63 A C 1.967 179.753 177.584 0.335 0.000 1.175 63 A CA 1.946 54.189 52.037 0.343 0.000 0.628 63 A CB -0.593 18.628 19.000 0.369 0.000 0.814 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 D N 0.035 120.557 120.400 0.204 0.000 2.219 64 D HA 0.009 4.650 4.640 0.001 0.000 0.205 64 D C 2.140 178.525 176.300 0.142 0.000 0.970 64 D CA 1.269 55.376 54.000 0.179 0.000 0.851 64 D CB -0.311 40.560 40.800 0.118 0.000 0.943 64 D HN 0.436 nan 8.370 nan 0.000 0.488 65 A N 0.564 123.444 122.820 0.101 0.000 1.930 65 A HA -0.082 4.239 4.320 0.001 0.000 0.217 65 A C 2.335 179.941 177.584 0.037 0.000 1.175 65 A CA 0.714 52.794 52.037 0.072 0.000 0.627 65 A CB -0.651 18.384 19.000 0.058 0.000 0.815 65 A HN 0.189 nan 8.150 nan 0.000 0.443 66 L N -0.741 120.469 121.223 -0.021 0.000 2.046 66 L HA -0.156 4.184 4.340 0.001 0.000 0.208 66 L C 2.786 179.540 176.870 -0.193 0.000 1.077 66 L CA 1.695 56.410 54.840 -0.209 0.000 0.747 66 L CB -0.940 40.763 42.059 -0.595 0.000 0.896 66 L HN 0.332 nan 8.230 nan 0.000 0.432 67 T N -0.516 114.080 114.554 0.069 0.000 2.684 67 T HA -0.225 4.125 4.350 0.001 0.000 0.267 67 T C 1.706 176.489 174.700 0.138 0.000 1.036 67 T CA 1.940 64.193 62.100 0.256 0.000 1.148 67 T CB -0.371 68.732 68.868 0.391 0.000 0.863 67 T HN 0.292 nan 8.240 nan 0.000 0.436 68 N N 1.327 120.111 118.700 0.140 0.000 2.166 68 N HA -0.041 4.699 4.740 0.001 0.000 0.186 68 N C 1.856 177.495 175.510 0.216 0.000 1.019 68 N CA 1.457 54.614 53.050 0.179 0.000 0.856 68 N CB -0.437 38.156 38.487 0.176 0.000 0.993 68 N HN 0.370 nan 8.380 nan 0.000 0.426 69 A N -0.124 122.788 122.820 0.153 0.000 1.930 69 A HA -0.044 4.277 4.320 0.001 0.000 0.217 69 A C 2.396 180.119 177.584 0.232 0.000 1.175 69 A CA 1.511 53.661 52.037 0.189 0.000 0.627 69 A CB -0.825 18.240 19.000 0.109 0.000 0.815 69 A HN 0.171 nan 8.150 nan 0.000 0.443 70 V N 0.003 119.999 119.914 0.136 0.000 2.343 70 V HA -0.274 3.847 4.120 0.001 0.000 0.247 70 V C 3.056 179.129 176.094 -0.035 0.000 1.051 70 V CA 1.950 64.219 62.300 -0.051 0.000 1.036 70 V CB -1.326 30.399 31.823 -0.164 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -0.512 122.282 122.820 -0.042 0.000 1.940 71 A HA -0.231 4.089 4.320 0.001 0.000 0.219 71 A C 1.625 179.004 177.584 -0.343 0.000 1.176 71 A CA 1.931 53.847 52.037 -0.201 0.000 0.631 71 A CB -0.665 18.170 19.000 -0.276 0.000 0.814 71 A HN 0.762 nan 8.150 nan 0.000 0.446 72 H N -1.716 117.383 119.070 0.049 0.000 2.524 72 H HA 0.341 4.897 4.556 0.001 0.000 0.297 72 H C 1.107 176.467 175.328 0.054 0.000 1.115 72 H CA 0.154 56.229 56.048 0.044 0.000 1.027 72 H CB 0.469 30.257 29.762 0.042 0.000 1.591 72 H HN 0.158 nan 8.280 nan 0.000 0.543 73 V N 0.241 120.220 119.914 0.108 0.000 2.568 73 V HA -0.237 3.884 4.120 0.001 0.000 0.253 73 V C 1.113 177.261 176.094 0.091 0.000 1.072 73 V CA 2.092 64.466 62.300 0.124 0.000 1.084 73 V CB 0.037 31.897 31.823 0.062 0.000 0.676 73 V HN 0.597 nan 8.190 nan 0.000 0.469 74 D N -0.777 119.665 120.400 0.070 0.000 2.339 74 D HA 0.064 4.704 4.640 0.001 0.000 0.217 74 D C 0.477 176.805 176.300 0.047 0.000 1.050 74 D CA 0.610 54.639 54.000 0.048 0.000 0.856 74 D CB 0.385 41.205 40.800 0.034 0.000 0.922 74 D HN 0.556 nan 8.370 nan 0.000 0.518 75 D N -0.229 120.215 120.400 0.075 0.000 2.992 75 D HA 0.163 4.803 4.640 0.001 0.000 0.372 75 D C 1.352 177.676 176.300 0.040 0.000 1.374 75 D CA -0.071 53.960 54.000 0.051 0.000 0.769 75 D CB 0.141 40.987 40.800 0.077 0.000 1.215 75 D HN -0.192 nan 8.370 nan 0.000 0.473 76 M N -0.031 119.583 119.600 0.023 0.000 2.117 76 M HA 0.010 4.491 4.480 0.001 0.000 0.262 76 M C -0.821 175.459 176.300 -0.033 0.000 1.065 76 M CA 1.482 56.787 55.300 0.007 0.000 1.114 76 M CB -1.021 31.572 32.600 -0.012 0.000 1.361 76 M HN 0.110 nan 8.290 nan 0.000 0.408 77 P HA -0.118 nan 4.420 nan 0.000 0.216 77 P C 0.839 178.177 177.300 0.063 0.000 1.150 77 P CA 1.215 64.195 63.100 -0.201 0.000 0.837 77 P CB -0.194 31.200 31.700 -0.510 0.000 0.786 78 N N -0.630 118.082 118.700 0.020 0.000 2.171 78 N HA -0.062 4.678 4.740 0.001 0.000 0.184 78 N C 1.734 177.242 175.510 -0.004 0.000 1.021 78 N CA 1.450 54.524 53.050 0.041 0.000 0.854 78 N CB -0.885 37.602 38.487 0.001 0.000 0.994 78 N HN 0.042 nan 8.380 nan 0.000 0.426 79 A N 1.056 123.837 122.820 -0.066 0.000 1.969 79 A HA 0.012 4.332 4.320 0.001 0.000 0.218 79 A C 1.889 179.455 177.584 -0.031 0.000 1.169 79 A CA 0.876 52.824 52.037 -0.150 0.000 0.635 79 A CB -0.369 18.489 19.000 -0.237 0.000 0.810 79 A HN 0.226 nan 8.150 nan 0.000 0.445 80 L N 0.547 121.795 121.223 0.041 0.000 2.700 80 L HA 0.048 4.389 4.340 0.001 0.000 0.234 80 L C 2.219 179.167 176.870 0.130 0.000 1.156 80 L CA 0.637 55.525 54.840 0.079 0.000 0.946 80 L CB -0.224 41.876 42.059 0.068 0.000 1.216 80 L HN 0.518 nan 8.230 nan 0.000 0.493 81 S N 0.913 116.695 115.700 0.137 0.000 2.374 81 S HA -0.260 4.210 4.470 0.001 0.000 0.227 81 S C 2.192 176.791 174.600 -0.003 0.000 1.037 81 S CA 1.173 59.426 58.200 0.088 0.000 1.024 81 S CB -0.253 62.984 63.200 0.061 0.000 0.861 81 S HN 0.411 nan 8.310 nan 0.000 0.456 82 A N 1.935 124.764 122.820 0.015 0.000 1.902 82 A HA 0.147 4.467 4.320 0.001 0.000 0.217 82 A C 2.356 179.973 177.584 0.056 0.000 1.181 82 A CA 1.422 53.464 52.037 0.008 0.000 0.623 82 A CB -0.832 18.179 19.000 0.018 0.000 0.818 82 A HN 0.553 nan 8.150 nan 0.000 0.443 83 L N -0.637 120.651 121.223 0.109 0.000 2.201 83 L HA -0.119 4.222 4.340 0.001 0.000 0.212 83 L C 2.895 179.935 176.870 0.284 0.000 1.105 83 L CA 1.339 56.311 54.840 0.220 0.000 0.775 83 L CB -0.322 41.861 42.059 0.207 0.000 0.913 83 L HN 0.552 nan 8.230 nan 0.000 0.440 84 S N -0.273 115.527 115.700 0.167 0.000 2.371 84 S HA -0.188 4.283 4.470 0.001 0.000 0.224 84 S C 1.620 176.331 174.600 0.185 0.000 1.029 84 S CA 1.273 59.567 58.200 0.157 0.000 0.978 84 S CB -0.127 63.119 63.200 0.077 0.000 0.833 84 S HN 0.374 nan 8.310 nan 0.000 0.466 85 D N 1.178 121.616 120.400 0.064 0.000 2.116 85 D HA -0.117 4.524 4.640 0.001 0.000 0.193 85 D C 1.902 178.253 176.300 0.085 0.000 0.998 85 D CA 1.228 55.221 54.000 -0.012 0.000 0.836 85 D CB -0.546 40.158 40.800 -0.159 0.000 0.951 85 D HN 0.379 nan 8.370 nan 0.000 0.449 86 L N 0.493 121.752 121.223 0.061 0.000 1.988 86 L HA -0.148 4.193 4.340 0.001 0.000 0.207 86 L C 2.064 178.902 176.870 -0.054 0.000 1.071 86 L CA 1.980 56.805 54.840 -0.025 0.000 0.744 86 L CB -0.891 41.109 42.059 -0.097 0.000 0.893 86 L HN 0.040 nan 8.230 nan 0.000 0.433 87 H N -0.951 118.188 119.070 0.115 0.000 2.428 87 H HA 0.167 4.724 4.556 0.001 0.000 0.296 87 H C 1.958 177.350 175.328 0.107 0.000 1.062 87 H CA 1.301 57.432 56.048 0.139 0.000 1.350 87 H CB -0.159 29.748 29.762 0.242 0.000 1.403 87 H HN 0.498 nan 8.280 nan 0.000 0.533 88 A N -0.085 122.846 122.820 0.185 0.000 1.901 88 A HA -0.017 4.304 4.320 0.001 0.000 0.210 88 A C 1.689 179.246 177.584 -0.044 0.000 1.208 88 A CA 0.559 52.614 52.037 0.030 0.000 0.644 88 A CB -0.143 18.814 19.000 -0.072 0.000 0.863 88 A HN 0.412 nan 8.150 nan 0.000 0.454 89 H N -0.655 118.416 119.070 0.001 0.000 2.384 89 H HA 0.025 4.582 4.556 0.001 0.000 0.300 89 H C 1.995 177.317 175.328 -0.010 0.000 1.057 89 H CA 1.582 57.620 56.048 -0.017 0.000 1.370 89 H CB 0.232 29.968 29.762 -0.043 0.000 1.417 89 H HN 0.488 nan 8.280 nan 0.000 0.527 90 K N 0.993 121.466 120.400 0.122 0.000 2.108 90 K HA 0.046 4.367 4.320 0.001 0.000 0.204 90 K C 2.138 178.757 176.600 0.032 0.000 1.036 90 K CA 0.191 56.508 56.287 0.050 0.000 0.965 90 K CB 0.210 32.718 32.500 0.013 0.000 0.804 90 K HN 0.042 nan 8.250 nan 0.000 0.454 91 L N 0.905 122.142 121.223 0.023 0.000 2.313 91 L HA 0.085 4.426 4.340 0.001 0.000 0.214 91 L C 0.387 177.329 176.870 0.121 0.000 1.119 91 L CA 0.448 55.316 54.840 0.046 0.000 0.809 91 L CB -0.254 41.802 42.059 -0.005 0.000 0.933 91 L HN 0.254 nan 8.230 nan 0.000 0.449 92 R N -0.402 120.166 120.500 0.113 0.000 3.336 92 R HA -0.132 4.209 4.340 0.001 0.000 0.260 92 R C -0.468 175.959 176.300 0.212 0.000 1.032 92 R CA -0.121 56.054 56.100 0.125 0.000 0.693 92 R CB -2.396 27.955 30.300 0.086 0.000 1.134 92 R HN 0.093 nan 8.270 nan 0.000 0.433 93 V N 1.341 121.394 119.914 0.231 0.000 2.529 93 V HA -0.020 4.101 4.120 0.001 0.000 0.292 93 V C 1.175 177.412 176.094 0.238 0.000 1.028 93 V CA 0.008 62.422 62.300 0.190 0.000 1.074 93 V CB 1.056 32.910 31.823 0.052 0.000 0.958 93 V HN 0.174 nan 8.190 nan 0.000 0.481 94 D N 6.730 127.272 120.400 0.236 0.000 2.417 94 D HA 0.076 4.717 4.640 0.001 0.000 0.250 94 D C -1.533 174.891 176.300 0.206 0.000 1.166 94 D CA -1.493 52.621 54.000 0.189 0.000 0.881 94 D CB 1.919 42.832 40.800 0.187 0.000 1.164 94 D HN 0.248 nan 8.370 nan 0.000 0.467 95 P HA -0.186 nan 4.420 nan 0.000 0.217 95 P C 1.548 178.955 177.300 0.178 0.000 1.148 95 P CA 0.452 63.662 63.100 0.183 0.000 0.834 95 P CB 0.265 31.986 31.700 0.035 0.000 0.783 96 V N 0.169 120.139 119.914 0.094 0.000 2.392 96 V HA -0.268 3.852 4.120 0.001 0.000 0.249 96 V C 1.902 177.989 176.094 -0.011 0.000 1.059 96 V CA 2.039 64.356 62.300 0.028 0.000 1.051 96 V CB -1.036 30.789 31.823 0.004 0.000 0.658 96 V HN 0.134 nan 8.190 nan 0.000 0.455 97 N N -0.238 118.452 118.700 -0.017 0.000 2.205 97 N HA -0.175 4.565 4.740 0.001 0.000 0.186 97 N C 1.679 177.042 175.510 -0.245 0.000 1.015 97 N CA 1.910 54.865 53.050 -0.158 0.000 0.862 97 N CB -0.446 37.879 38.487 -0.271 0.000 0.986 97 N HN 0.564 nan 8.380 nan 0.000 0.429 98 F N 1.750 121.634 119.950 -0.111 0.000 2.234 98 F HA -0.035 4.492 4.527 0.001 0.000 0.299 98 F C 2.309 178.055 175.800 -0.090 0.000 1.087 98 F CA 0.952 58.886 58.000 -0.109 0.000 1.340 98 F CB -0.092 38.837 39.000 -0.118 0.000 1.031 98 F HN -0.054 nan 8.300 nan 0.000 0.500 99 K N 0.189 120.625 120.400 0.061 0.000 2.097 99 K HA -0.112 4.209 4.320 0.001 0.000 0.205 99 K C 1.987 178.558 176.600 -0.047 0.000 1.050 99 K CA 1.144 57.434 56.287 0.006 0.000 0.938 99 K CB -0.344 32.138 32.500 -0.031 0.000 0.718 99 K HN 0.298 nan 8.250 nan 0.000 0.442 100 L N 0.458 121.584 121.223 -0.161 0.000 2.027 100 L HA -0.165 4.175 4.340 0.001 0.000 0.206 100 L C 2.416 179.268 176.870 -0.029 0.000 1.074 100 L CA 0.579 55.262 54.840 -0.262 0.000 0.745 100 L CB -0.456 41.307 42.059 -0.494 0.000 0.898 100 L HN 0.150 nan 8.230 nan 0.000 0.433 101 L N -0.557 120.621 121.223 -0.075 0.000 2.093 101 L HA -0.131 4.210 4.340 0.001 0.000 0.208 101 L C 2.573 179.445 176.870 0.002 0.000 1.085 101 L CA 1.639 56.442 54.840 -0.062 0.000 0.755 101 L CB -0.452 41.512 42.059 -0.158 0.000 0.904 101 L HN 0.068 nan 8.230 nan 0.000 0.435 102 S N -1.242 114.476 115.700 0.029 0.000 2.356 102 S HA -0.274 4.196 4.470 0.001 0.000 0.223 102 S C 1.933 176.604 174.600 0.118 0.000 1.032 102 S CA 1.464 59.706 58.200 0.071 0.000 1.005 102 S CB -0.622 62.627 63.200 0.080 0.000 0.867 102 S HN 0.765 nan 8.310 nan 0.000 0.449 103 H N 0.764 119.867 119.070 0.054 0.000 2.319 103 H HA -0.081 4.475 4.556 0.001 0.000 0.299 103 H C 2.129 177.506 175.328 0.082 0.000 1.092 103 H CA 1.848 57.949 56.048 0.088 0.000 1.302 103 H CB -0.846 28.974 29.762 0.098 0.000 1.373 103 H HN 0.371 nan 8.280 nan 0.000 0.497 104 C N 0.121 119.412 119.300 -0.015 0.000 2.422 104 C HA -0.054 4.407 4.460 0.001 0.000 0.279 104 C C 2.979 177.907 174.990 -0.102 0.000 1.305 104 C CA 0.821 59.779 59.018 -0.100 0.000 1.757 104 C CB -1.190 26.555 27.740 0.008 0.000 1.962 104 C HN 0.549 nan 8.230 nan 0.000 0.499 105 L N -0.004 121.202 121.223 -0.027 0.000 2.056 105 L HA -0.113 4.227 4.340 0.001 0.000 0.207 105 L C 2.524 179.389 176.870 -0.007 0.000 1.078 105 L CA 1.299 56.158 54.840 0.032 0.000 0.749 105 L CB -0.436 41.685 42.059 0.105 0.000 0.901 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 L N -1.325 119.881 121.223 -0.028 0.000 2.056 106 L HA -0.178 4.163 4.340 0.001 0.000 0.207 106 L C 2.510 179.154 176.870 -0.377 0.000 1.078 106 L CA 0.720 55.508 54.840 -0.087 0.000 0.749 106 L CB -0.556 41.547 42.059 0.074 0.000 0.901 106 L HN 0.054 nan 8.230 nan 0.000 0.433 107 V N -0.342 119.354 119.914 -0.364 0.000 2.332 107 V HA -0.290 3.831 4.120 0.001 0.000 0.248 107 V C 2.567 178.441 176.094 -0.368 0.000 1.055 107 V CA 2.372 64.434 62.300 -0.397 0.000 1.038 107 V CB -0.731 30.866 31.823 -0.377 0.000 0.651 107 V HN 0.490 nan 8.190 nan 0.000 0.450 108 T N 0.250 114.641 114.554 -0.272 0.000 2.777 108 T HA -0.099 4.252 4.350 0.001 0.000 0.266 108 T C 1.882 176.412 174.700 -0.283 0.000 1.040 108 T CA 1.407 63.370 62.100 -0.228 0.000 1.141 108 T CB -0.257 68.531 68.868 -0.133 0.000 0.868 108 T HN 0.296 nan 8.240 nan 0.000 0.444 109 L N 0.704 121.756 121.223 -0.284 0.000 2.083 109 L HA -0.069 4.271 4.340 0.001 0.000 0.209 109 L C 3.042 179.621 176.870 -0.485 0.000 1.083 109 L CA 1.159 55.834 54.840 -0.275 0.000 0.752 109 L CB -0.657 41.339 42.059 -0.106 0.000 0.899 109 L HN 0.250 nan 8.230 nan 0.000 0.433 110 A N 0.005 122.282 122.820 -0.905 0.000 1.933 110 A HA -0.131 4.189 4.320 0.001 0.000 0.218 110 A C 2.473 179.794 177.584 -0.439 0.000 1.175 110 A CA 1.615 53.096 52.037 -0.927 0.000 0.628 110 A CB -0.584 17.776 19.000 -1.066 0.000 0.814 110 A HN 0.398 nan 8.150 nan 0.000 0.444 111 A N -1.884 120.679 122.820 -0.430 0.000 2.066 111 A HA -0.087 4.233 4.320 0.001 0.000 0.218 111 A C 1.943 179.230 177.584 -0.496 0.000 1.157 111 A CA 1.394 53.174 52.037 -0.429 0.000 0.670 111 A CB -0.573 18.128 19.000 -0.497 0.000 0.804 111 A HN 0.674 nan 8.150 nan 0.000 0.453 112 H N -1.830 117.036 119.070 -0.340 0.000 2.681 112 H HA 0.318 4.874 4.556 0.001 0.000 0.268 112 H C 0.030 175.271 175.328 -0.146 0.000 0.967 112 H CA 0.390 56.259 56.048 -0.297 0.000 1.233 112 H CB 0.445 29.856 29.762 -0.585 0.000 1.445 112 H HN 0.309 nan 8.280 nan 0.000 0.494 113 L N 3.434 124.647 121.223 -0.016 0.000 2.892 113 L HA 0.182 4.522 4.340 0.001 0.000 0.251 113 L C -1.470 175.436 176.870 0.061 0.000 1.339 113 L CA -1.258 53.611 54.840 0.048 0.000 0.900 113 L CB 1.325 43.439 42.059 0.091 0.000 1.246 113 L HN -0.019 nan 8.230 nan 0.000 0.524 114 P HA -0.283 nan 4.420 nan 0.000 0.216 114 P C 1.428 178.786 177.300 0.096 0.000 1.154 114 P CA 1.853 64.986 63.100 0.055 0.000 0.865 114 P CB 0.476 32.185 31.700 0.015 0.000 0.789 115 A N 0.282 123.147 122.820 0.074 0.000 1.902 115 A HA -0.168 4.153 4.320 0.001 0.000 0.217 115 A C 2.312 179.950 177.584 0.089 0.000 1.181 115 A CA 1.473 53.552 52.037 0.070 0.000 0.623 115 A CB -0.990 18.041 19.000 0.052 0.000 0.818 115 A HN 0.084 nan 8.150 nan 0.000 0.443 116 E N -1.163 119.104 120.200 0.112 0.000 2.152 116 E HA -0.052 4.298 4.350 0.001 0.000 0.192 116 E C 0.084 176.790 176.600 0.177 0.000 0.983 116 E CA 0.294 56.770 56.400 0.127 0.000 0.818 116 E CB -0.196 29.584 29.700 0.133 0.000 0.758 116 E HN 0.548 nan 8.360 nan 0.000 0.467 117 F N 2.406 122.376 119.950 0.034 0.000 2.659 117 F HA 0.049 4.577 4.527 0.001 0.000 0.360 117 F C 0.670 176.507 175.800 0.061 0.000 1.218 117 F CA 0.151 58.174 58.000 0.039 0.000 1.317 117 F CB -0.152 38.846 39.000 -0.003 0.000 1.697 117 F HN -0.309 nan 8.300 nan 0.000 0.637 118 T N 2.935 117.450 114.554 -0.064 0.000 2.849 118 T HA 0.195 4.545 4.350 0.001 0.000 0.284 118 T C -1.309 173.295 174.700 -0.160 0.000 1.004 118 T CA -1.697 60.361 62.100 -0.070 0.000 1.021 118 T CB 1.419 70.271 68.868 -0.028 0.000 1.013 118 T HN 0.158 nan 8.240 nan 0.000 0.527 119 P HA -0.052 nan 4.420 nan 0.000 0.215 119 P C 1.279 178.499 177.300 -0.135 0.000 1.157 119 P CA 1.571 64.602 63.100 -0.115 0.000 0.874 119 P CB -0.124 31.533 31.700 -0.072 0.000 0.790 120 A N -0.720 122.046 122.820 -0.090 0.000 1.883 120 A HA -0.188 4.132 4.320 0.001 0.000 0.217 120 A C 2.360 179.902 177.584 -0.070 0.000 1.186 120 A CA 2.078 54.072 52.037 -0.071 0.000 0.624 120 A CB -1.739 17.236 19.000 -0.043 0.000 0.822 120 A HN 0.048 nan 8.150 nan 0.000 0.444 121 V N -0.517 119.348 119.914 -0.081 0.000 2.358 121 V HA -0.273 3.847 4.120 0.001 0.000 0.246 121 V C 2.402 178.451 176.094 -0.075 0.000 1.047 121 V CA 2.189 64.455 62.300 -0.056 0.000 1.035 121 V CB -1.062 30.741 31.823 -0.034 0.000 0.658 121 V HN 0.866 nan 8.190 nan 0.000 0.452 122 H N 0.444 119.251 119.070 -0.437 0.000 2.289 122 H HA -0.227 4.329 4.556 0.001 0.000 0.296 122 H C 2.266 177.498 175.328 -0.161 0.000 1.091 122 H CA 1.622 57.324 56.048 -0.577 0.000 1.274 122 H CB 0.056 29.260 29.762 -0.930 0.000 1.364 122 H HN 0.407 nan 8.280 nan 0.000 0.490 123 A N 0.233 122.995 122.820 -0.096 0.000 1.883 123 A HA -0.199 4.122 4.320 0.001 0.000 0.217 123 A C 2.619 180.215 177.584 0.020 0.000 1.186 123 A CA 1.994 53.983 52.037 -0.079 0.000 0.624 123 A CB -0.847 18.089 19.000 -0.106 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.444 124 S N -0.241 115.476 115.700 0.028 0.000 2.368 124 S HA -0.058 4.413 4.470 0.001 0.000 0.224 124 S C 1.839 176.517 174.600 0.130 0.000 1.029 124 S CA 1.375 59.609 58.200 0.057 0.000 0.988 124 S CB -0.457 62.758 63.200 0.025 0.000 0.838 124 S HN 0.490 nan 8.310 nan 0.000 0.462 125 L N 1.590 122.910 121.223 0.162 0.000 2.046 125 L HA -0.162 4.179 4.340 0.001 0.000 0.208 125 L C 2.534 179.582 176.870 0.296 0.000 1.077 125 L CA 1.370 56.371 54.840 0.269 0.000 0.747 125 L CB -0.552 41.695 42.059 0.313 0.000 0.896 125 L HN 0.357 nan 8.230 nan 0.000 0.432 126 D N 0.400 120.950 120.400 0.251 0.000 2.097 126 D HA -0.216 4.424 4.640 0.001 0.000 0.195 126 D C 2.089 178.472 176.300 0.140 0.000 0.989 126 D CA 1.398 55.524 54.000 0.209 0.000 0.827 126 D CB 0.203 41.123 40.800 0.200 0.000 0.966 126 D HN 0.262 nan 8.370 nan 0.000 0.456 127 K N -0.553 119.922 120.400 0.125 0.000 2.057 127 K HA -0.144 4.176 4.320 0.001 0.000 0.207 127 K C 2.163 178.832 176.600 0.115 0.000 1.049 127 K CA 0.829 57.170 56.287 0.089 0.000 0.931 127 K CB -0.337 32.208 32.500 0.076 0.000 0.714 127 K HN 0.137 nan 8.250 nan 0.000 0.440 128 F N 1.809 121.763 119.950 0.007 0.000 2.126 128 F HA -0.179 4.348 4.527 0.001 0.000 0.299 128 F C 1.625 177.410 175.800 -0.025 0.000 1.096 128 F CA 1.380 59.371 58.000 -0.014 0.000 1.255 128 F CB -0.276 38.716 39.000 -0.014 0.000 0.997 128 F HN -0.095 nan 8.300 nan 0.000 0.479 129 L N -0.064 121.075 121.223 -0.139 0.000 2.141 129 L HA -0.145 4.195 4.340 0.001 0.000 0.209 129 L C 2.801 179.555 176.870 -0.192 0.000 1.094 129 L CA 0.988 55.669 54.840 -0.265 0.000 0.763 129 L CB -1.176 40.862 42.059 -0.035 0.000 0.908 129 L HN 0.282 nan 8.230 nan 0.000 0.437 130 A N -0.543 122.220 122.820 -0.095 0.000 1.902 130 A HA -0.185 4.135 4.320 0.001 0.000 0.217 130 A C 2.520 180.020 177.584 -0.141 0.000 1.181 130 A CA 2.046 54.033 52.037 -0.082 0.000 0.623 130 A CB -0.544 18.436 19.000 -0.032 0.000 0.818 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 S N -0.396 115.210 115.700 -0.157 0.000 2.348 131 S HA -0.140 4.331 4.470 0.001 0.000 0.221 131 S C 1.919 176.374 174.600 -0.243 0.000 1.033 131 S CA 1.456 59.557 58.200 -0.164 0.000 1.010 131 S CB -0.559 62.572 63.200 -0.114 0.000 0.891 131 S HN 0.338 nan 8.310 nan 0.000 0.442 132 V N 1.899 121.584 119.914 -0.382 0.000 2.332 132 V HA -0.190 3.930 4.120 0.001 0.000 0.248 132 V C 2.412 178.325 176.094 -0.302 0.000 1.055 132 V CA 2.027 64.103 62.300 -0.374 0.000 1.038 132 V CB -0.941 30.556 31.823 -0.545 0.000 0.651 132 V HN 0.440 nan 8.190 nan 0.000 0.450 133 S N -0.592 114.931 115.700 -0.294 0.000 2.399 133 S HA -0.191 4.280 4.470 0.001 0.000 0.231 133 S C 2.042 176.329 174.600 -0.521 0.000 1.022 133 S CA 1.799 59.723 58.200 -0.460 0.000 0.983 133 S CB -0.395 62.652 63.200 -0.255 0.000 0.803 133 S HN 0.689 nan 8.310 nan 0.000 0.480 134 T N 2.092 116.461 114.554 -0.309 0.000 2.777 134 T HA -0.039 4.311 4.350 0.001 0.000 0.266 134 T C 1.951 176.525 174.700 -0.210 0.000 1.040 134 T CA 1.123 63.081 62.100 -0.238 0.000 1.141 134 T CB -0.359 68.409 68.868 -0.166 0.000 0.868 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.656 121.454 119.914 -0.194 0.000 2.307 135 V HA -0.065 4.056 4.120 0.001 0.000 0.245 135 V C 2.367 178.452 176.094 -0.014 0.000 1.045 135 V CA 1.396 63.642 62.300 -0.092 0.000 1.024 135 V CB -0.618 31.150 31.823 -0.091 0.000 0.651 135 V HN 0.465 nan 8.190 nan 0.000 0.449 136 L N 0.688 121.796 121.223 -0.193 0.000 2.465 136 L HA -0.053 4.288 4.340 0.001 0.000 0.224 136 L C 2.130 178.844 176.870 -0.261 0.000 1.145 136 L CA 1.589 56.309 54.840 -0.199 0.000 0.834 136 L CB -0.798 41.064 42.059 -0.329 0.000 0.944 136 L HN 0.584 nan 8.230 nan 0.000 0.451 137 T N -5.924 108.410 114.554 -0.367 0.000 3.054 137 T HA 0.178 4.528 4.350 0.001 0.000 0.255 137 T C 0.690 175.319 174.700 -0.118 0.000 1.035 137 T CA -0.281 61.662 62.100 -0.262 0.000 0.941 137 T CB 0.334 68.984 68.868 -0.364 0.000 1.026 137 T HN -0.019 nan 8.240 nan 0.000 0.533 138 S N 1.534 117.209 115.700 -0.042 0.000 2.525 138 S HA 0.476 4.947 4.470 0.001 0.000 0.290 138 S C -0.347 174.287 174.600 0.056 0.000 1.152 138 S CA -0.844 57.378 58.200 0.036 0.000 1.072 138 S CB 1.290 64.561 63.200 0.118 0.000 1.027 138 S HN 0.318 nan 8.310 nan 0.000 0.500 139 K N 2.602 122.974 120.400 -0.047 0.000 2.281 139 K HA 0.248 4.569 4.320 0.001 0.000 0.272 139 K C -0.603 176.043 176.600 0.076 0.000 1.048 139 K CA -0.272 55.906 56.287 -0.183 0.000 0.898 139 K CB 0.524 32.782 32.500 -0.403 0.000 1.128 139 K HN 0.822 nan 8.250 nan 0.000 0.460 140 Y N -0.174 120.178 120.300 0.087 0.000 2.675 140 Y HA 0.394 4.944 4.550 0.001 0.000 0.248 140 Y C 0.359 176.302 175.900 0.072 0.000 1.161 140 Y CA -1.004 57.129 58.100 0.055 0.000 1.203 140 Y CB 0.299 38.772 38.460 0.021 0.000 1.262 140 Y HN 0.185 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.459 120.500 -0.068 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.055 56.100 -0.074 0.000 0.921 141 R CB 0.000 30.164 30.300 -0.227 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535