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 2zlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.376 62.300 0.127 0.000 1.235 1 V CB 0.000 31.910 31.823 0.146 0.000 1.184 2 L N 2.210 123.463 121.223 0.050 0.000 2.316 2 L HA 0.516 4.855 4.340 -0.002 0.000 0.207 2 L C 1.588 178.470 176.870 0.020 0.000 1.070 2 L CA 1.869 56.728 54.840 0.032 0.000 0.820 2 L CB 0.053 42.127 42.059 0.025 0.000 0.992 2 L HN 0.677 nan 8.230 nan 0.000 0.466 3 S N -0.370 115.341 115.700 0.018 0.000 2.572 3 S HA 0.241 4.710 4.470 -0.002 0.000 0.279 3 S C 1.569 176.174 174.600 0.008 0.000 1.341 3 S CA 0.008 58.215 58.200 0.011 0.000 1.043 3 S CB 1.251 64.457 63.200 0.009 0.000 0.887 3 S HN 0.287 nan 8.310 nan 0.000 0.516 4 A N 3.963 126.785 122.820 0.004 0.000 1.883 4 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 4 A C 2.493 180.076 177.584 -0.001 0.000 1.186 4 A CA 2.052 54.090 52.037 0.000 0.000 0.624 4 A CB -1.739 17.261 19.000 -0.001 0.000 0.822 4 A HN 1.521 nan 8.150 nan 0.000 0.444 5 A N -0.228 122.592 122.820 0.000 0.000 1.908 5 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 5 A C 1.831 179.415 177.584 0.000 0.000 1.181 5 A CA 1.972 54.008 52.037 -0.001 0.000 0.627 5 A CB -0.570 18.430 19.000 -0.001 0.000 0.818 5 A HN 0.515 nan 8.150 nan 0.000 0.445 6 D N -0.294 120.110 120.400 0.006 0.000 2.097 6 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 6 D C 1.958 178.259 176.300 0.002 0.000 0.984 6 D CA 1.352 55.359 54.000 0.012 0.000 0.826 6 D CB -0.300 40.517 40.800 0.028 0.000 0.973 6 D HN 0.492 nan 8.370 nan 0.000 0.460 7 K N 0.256 120.655 120.400 -0.002 0.000 2.074 7 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 7 K C 2.177 178.757 176.600 -0.033 0.000 1.048 7 K CA 1.350 57.623 56.287 -0.024 0.000 0.926 7 K CB -0.301 32.189 32.500 -0.017 0.000 0.713 7 K HN 0.060 nan 8.250 nan 0.000 0.444 8 T N 1.195 115.739 114.554 -0.017 0.000 2.708 8 T HA -0.131 4.218 4.350 -0.002 0.000 0.266 8 T C 1.553 176.247 174.700 -0.010 0.000 1.037 8 T CA 1.632 63.724 62.100 -0.013 0.000 1.146 8 T CB -0.388 68.475 68.868 -0.007 0.000 0.865 8 T HN 0.354 nan 8.240 nan 0.000 0.435 9 N N 0.397 119.093 118.700 -0.007 0.000 2.120 9 N HA -0.089 4.650 4.740 -0.002 0.000 0.188 9 N C 1.886 177.398 175.510 0.004 0.000 1.024 9 N CA 0.914 53.965 53.050 0.002 0.000 0.852 9 N CB -0.227 38.262 38.487 0.003 0.000 1.003 9 N HN 0.117 nan 8.380 nan 0.000 0.424 10 V N 1.793 121.688 119.914 -0.033 0.000 2.295 10 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 10 V C 2.052 178.106 176.094 -0.067 0.000 1.049 10 V CA 1.667 63.905 62.300 -0.103 0.000 1.024 10 V CB -0.399 31.256 31.823 -0.279 0.000 0.648 10 V HN 0.287 nan 8.190 nan 0.000 0.447 11 K N 0.214 120.574 120.400 -0.066 0.000 2.057 11 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 11 K C 2.304 178.937 176.600 0.055 0.000 1.049 11 K CA 1.468 57.747 56.287 -0.013 0.000 0.931 11 K CB -0.431 32.051 32.500 -0.030 0.000 0.714 11 K HN 0.480 nan 8.250 nan 0.000 0.440 12 A N 1.766 124.609 122.820 0.039 0.000 1.858 12 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 12 A C 2.448 180.079 177.584 0.078 0.000 1.190 12 A CA 1.897 53.963 52.037 0.048 0.000 0.617 12 A CB -0.866 18.153 19.000 0.031 0.000 0.827 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 A N -1.813 121.066 122.820 0.099 0.000 1.908 13 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 13 A C 2.137 179.827 177.584 0.176 0.000 1.181 13 A CA 1.396 53.517 52.037 0.139 0.000 0.627 13 A CB -0.898 18.206 19.000 0.173 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.445 14 W N 1.305 122.598 121.300 -0.013 0.000 2.519 14 W HA -0.144 4.515 4.660 -0.002 0.000 0.266 14 W C 2.516 179.042 176.519 0.012 0.000 1.253 14 W CA 1.546 58.889 57.345 -0.003 0.000 1.274 14 W CB -0.022 29.397 29.460 -0.070 0.000 1.114 14 W HN 0.587 nan 8.180 nan 0.000 0.596 15 S N 0.335 116.101 115.700 0.110 0.000 2.402 15 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 15 S C 1.539 176.130 174.600 -0.016 0.000 1.021 15 S CA 1.162 59.383 58.200 0.037 0.000 0.974 15 S CB -0.313 62.913 63.200 0.043 0.000 0.800 15 S HN 0.167 nan 8.310 nan 0.000 0.484 16 K N 0.632 121.028 120.400 -0.007 0.000 2.228 16 K HA 0.213 4.532 4.320 -0.002 0.000 0.202 16 K C 1.920 178.505 176.600 -0.026 0.000 1.051 16 K CA 0.759 57.046 56.287 0.000 0.000 0.960 16 K CB -0.205 32.316 32.500 0.035 0.000 0.743 16 K HN 0.239 nan 8.250 nan 0.000 0.458 17 V N 0.438 120.258 119.914 -0.156 0.000 2.358 17 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 17 V C 1.578 177.513 176.094 -0.265 0.000 1.047 17 V CA 1.606 63.753 62.300 -0.255 0.000 1.035 17 V CB -1.072 30.268 31.823 -0.805 0.000 0.658 17 V HN 0.640 nan 8.190 nan 0.000 0.452 18 G N 0.343 108.967 108.800 -0.292 0.000 2.583 18 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.292 18 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.292 18 G C 0.921 175.666 174.900 -0.260 0.000 1.203 18 G CA 0.276 45.250 45.100 -0.210 0.000 0.987 18 G HN 1.052 nan 8.290 nan 0.000 0.554 19 G N -1.017 107.594 108.800 -0.316 0.000 3.026 19 G HA2 0.306 4.265 3.960 -0.002 0.000 0.208 19 G HA3 0.306 4.265 3.960 -0.002 0.000 0.208 19 G C 0.988 175.616 174.900 -0.455 0.000 1.169 19 G CA 1.177 46.078 45.100 -0.331 0.000 0.788 19 G HN 0.730 nan 8.290 nan 0.000 0.533 20 H N 0.134 118.948 119.070 -0.425 0.000 2.539 20 H HA 0.257 4.812 4.556 -0.002 0.000 0.269 20 H C 2.511 177.355 175.328 -0.806 0.000 0.980 20 H CA 0.398 56.015 56.048 -0.718 0.000 1.152 20 H CB 0.269 29.343 29.762 -1.147 0.000 1.407 20 H HN 0.375 nan 8.280 nan 0.000 0.564 21 A N 0.943 123.528 122.820 -0.392 0.000 1.917 21 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 21 A C 2.762 180.311 177.584 -0.059 0.000 1.182 21 A CA 1.833 53.755 52.037 -0.192 0.000 0.633 21 A CB -1.103 17.919 19.000 0.036 0.000 0.819 21 A HN 0.459 nan 8.150 nan 0.000 0.448 22 G N -0.620 108.135 108.800 -0.076 0.000 2.421 22 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 22 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 22 G C 1.417 176.296 174.900 -0.034 0.000 1.171 22 G CA 0.958 46.042 45.100 -0.026 0.000 0.775 22 G HN 0.681 nan 8.290 nan 0.000 0.543 23 E N -0.274 119.859 120.200 -0.111 0.000 2.077 23 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 23 E C 2.189 178.813 176.600 0.039 0.000 0.989 23 E CA 1.013 57.371 56.400 -0.070 0.000 0.800 23 E CB -0.327 29.290 29.700 -0.139 0.000 0.746 23 E HN 0.716 nan 8.360 nan 0.000 0.452 24 Y N 0.444 120.683 120.300 -0.102 0.000 2.242 24 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 24 Y C 2.739 178.624 175.900 -0.025 0.000 1.137 24 Y CA 0.125 58.161 58.100 -0.107 0.000 1.181 24 Y CB -0.278 38.099 38.460 -0.137 0.000 0.989 24 Y HN 0.145 nan 8.280 nan 0.000 0.527 25 G N 0.198 109.093 108.800 0.159 0.000 2.418 25 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.217 25 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.217 25 G C 1.837 176.771 174.900 0.057 0.000 1.158 25 G CA 0.966 46.129 45.100 0.104 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 A N 0.631 123.489 122.820 0.065 0.000 1.898 26 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 26 A C 2.160 179.784 177.584 0.067 0.000 1.181 26 A CA 1.984 54.062 52.037 0.069 0.000 0.620 26 A CB -0.435 18.609 19.000 0.074 0.000 0.819 26 A HN 0.489 nan 8.150 nan 0.000 0.442 27 E N -0.096 120.153 120.200 0.081 0.000 2.106 27 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 27 E C 2.059 178.667 176.600 0.014 0.000 0.984 27 E CA 0.921 57.366 56.400 0.075 0.000 0.806 27 E CB -0.244 29.525 29.700 0.115 0.000 0.750 27 E HN 0.521 nan 8.360 nan 0.000 0.458 28 A N 0.956 123.776 122.820 0.001 0.000 1.933 28 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 28 A C 2.153 179.658 177.584 -0.132 0.000 1.175 28 A CA 0.983 52.989 52.037 -0.051 0.000 0.628 28 A CB -0.538 18.450 19.000 -0.021 0.000 0.814 28 A HN 0.306 nan 8.150 nan 0.000 0.444 29 L N -0.966 120.158 121.223 -0.166 0.000 2.056 29 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 29 L C 2.643 179.217 176.870 -0.494 0.000 1.078 29 L CA 1.784 56.367 54.840 -0.429 0.000 0.749 29 L CB -0.451 41.438 42.059 -0.285 0.000 0.901 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 E N 0.423 120.557 120.200 -0.109 0.000 2.077 30 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 30 E C 2.352 178.952 176.600 -0.000 0.000 0.989 30 E CA 1.055 57.486 56.400 0.052 0.000 0.800 30 E CB 0.114 29.886 29.700 0.119 0.000 0.746 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 R N -0.008 120.464 120.500 -0.047 0.000 2.081 31 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 31 R C 2.531 178.832 176.300 0.003 0.000 1.131 31 R CA 1.740 57.819 56.100 -0.034 0.000 0.960 31 R CB -0.325 29.945 30.300 -0.049 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.436 32 M N -0.024 119.541 119.600 -0.058 0.000 2.099 32 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 32 M C 1.374 177.727 176.300 0.087 0.000 1.067 32 M CA 1.734 57.053 55.300 0.032 0.000 1.124 32 M CB -0.003 32.473 32.600 -0.207 0.000 1.353 32 M HN 0.012 nan 8.290 nan 0.000 0.410 33 F N 0.434 120.428 119.950 0.073 0.000 2.134 33 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 33 F C 2.063 177.885 175.800 0.038 0.000 1.097 33 F CA 1.040 59.069 58.000 0.048 0.000 1.264 33 F CB -1.294 37.703 39.000 -0.005 0.000 1.001 33 F HN 0.135 nan 8.300 nan 0.000 0.479 34 L N -0.014 121.317 121.223 0.181 0.000 2.005 34 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 34 L C 2.746 179.592 176.870 -0.040 0.000 1.072 34 L CA 2.073 56.948 54.840 0.060 0.000 0.744 34 L CB -1.790 40.282 42.059 0.021 0.000 0.895 34 L HN 0.188 nan 8.230 nan 0.000 0.433 35 G N -1.911 106.813 108.800 -0.127 0.000 2.422 35 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 35 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 35 G C 0.209 174.657 174.900 -0.754 0.000 1.140 35 G CA 0.246 45.050 45.100 -0.494 0.000 0.775 35 G HN 0.309 nan 8.290 nan 0.000 0.545 36 F N -0.088 119.905 119.950 0.073 0.000 2.769 36 F HA 0.368 4.895 4.527 -0.001 0.000 0.358 36 F C -1.934 173.936 175.800 0.117 0.000 1.285 36 F CA -1.947 56.102 58.000 0.081 0.000 1.199 36 F CB 2.259 41.302 39.000 0.072 0.000 1.558 36 F HN -0.114 nan 8.300 nan 0.000 0.583 37 P HA -0.141 nan 4.420 nan 0.000 0.220 37 P C 1.698 179.113 177.300 0.191 0.000 1.144 37 P CA 1.440 64.645 63.100 0.174 0.000 0.800 37 P CB 0.152 31.910 31.700 0.097 0.000 0.772 38 T N -0.803 113.873 114.554 0.203 0.000 2.803 38 T HA -0.164 4.185 4.350 -0.002 0.000 0.269 38 T C 1.774 176.620 174.700 0.244 0.000 1.052 38 T CA 2.139 64.349 62.100 0.183 0.000 1.136 38 T CB -1.118 67.857 68.868 0.179 0.000 0.864 38 T HN 0.375 nan 8.240 nan 0.000 0.467 39 T N 0.464 115.214 114.554 0.328 0.000 2.915 39 T HA -0.023 4.326 4.350 -0.002 0.000 0.269 39 T C 1.775 176.812 174.700 0.562 0.000 1.071 39 T CA 0.830 63.200 62.100 0.449 0.000 1.132 39 T CB -0.291 68.801 68.868 0.373 0.000 0.878 39 T HN 0.367 nan 8.240 nan 0.000 0.479 40 K N 0.504 121.144 120.400 0.400 0.000 2.281 40 K HA -0.081 4.238 4.320 -0.002 0.000 0.203 40 K C 2.474 179.173 176.600 0.164 0.000 1.046 40 K CA 1.399 57.805 56.287 0.199 0.000 0.938 40 K CB -0.499 32.017 32.500 0.027 0.000 0.737 40 K HN 0.362 nan 8.250 nan 0.000 0.458 41 T N -0.187 114.431 114.554 0.107 0.000 2.977 41 T HA -0.133 4.216 4.350 -0.002 0.000 0.271 41 T C 1.106 175.699 174.700 -0.179 0.000 1.105 41 T CA 1.075 63.129 62.100 -0.076 0.000 1.116 41 T CB -0.124 68.635 68.868 -0.183 0.000 0.878 41 T HN 0.234 nan 8.240 nan 0.000 0.509 42 Y N -0.634 119.677 120.300 0.018 0.000 2.511 42 Y HA 0.305 4.854 4.550 -0.002 0.000 0.279 42 Y C 0.351 175.951 175.900 -0.500 0.000 1.157 42 Y CA -0.053 57.907 58.100 -0.235 0.000 1.300 42 Y CB 0.202 38.463 38.460 -0.332 0.000 1.052 42 Y HN 0.214 nan 8.280 nan 0.000 0.529 43 F N 0.611 120.544 119.950 -0.028 0.000 2.627 43 F HA 0.344 4.870 4.527 -0.001 0.000 0.329 43 F C -1.742 174.001 175.800 -0.095 0.000 1.378 43 F CA -2.499 55.363 58.000 -0.231 0.000 1.134 43 F CB 0.444 39.078 39.000 -0.609 0.000 1.229 43 F HN -0.101 nan 8.300 nan 0.000 0.537 44 P HA -0.179 nan 4.420 nan 0.000 0.223 44 P C 1.114 178.537 177.300 0.204 0.000 1.151 44 P CA 1.519 64.696 63.100 0.129 0.000 0.787 44 P CB -0.102 31.645 31.700 0.079 0.000 0.788 45 H N -2.471 116.682 119.070 0.138 0.000 2.539 45 H HA 0.245 4.800 4.556 -0.002 0.000 0.269 45 H C 0.170 175.722 175.328 0.373 0.000 0.980 45 H CA -0.698 55.476 56.048 0.209 0.000 1.152 45 H CB -1.082 28.797 29.762 0.194 0.000 1.407 45 H HN 0.114 nan 8.280 nan 0.000 0.564 46 F N 1.710 121.501 119.950 -0.264 0.000 2.425 46 F HA 0.163 4.689 4.527 -0.002 0.000 0.331 46 F C 0.375 176.091 175.800 -0.140 0.000 1.085 46 F CA -1.416 56.443 58.000 -0.235 0.000 1.028 46 F CB 1.474 40.321 39.000 -0.254 0.000 1.177 46 F HN 0.010 nan 8.300 nan 0.000 0.487 47 D N 3.717 124.108 120.400 -0.016 0.000 2.336 47 D HA 0.146 4.785 4.640 -0.002 0.000 0.249 47 D C -0.119 176.165 176.300 -0.026 0.000 1.213 47 D CA 0.122 54.103 54.000 -0.031 0.000 0.870 47 D CB 0.559 41.322 40.800 -0.061 0.000 1.076 47 D HN 0.439 nan 8.370 nan 0.000 0.483 48 L N 2.826 124.019 121.223 -0.049 0.000 2.912 48 L HA 0.213 4.552 4.340 -0.002 0.000 0.240 48 L C 0.238 177.098 176.870 -0.016 0.000 1.262 48 L CA -0.346 54.437 54.840 -0.095 0.000 1.058 48 L CB -0.134 41.745 42.059 -0.300 0.000 1.383 48 L HN 0.228 nan 8.230 nan 0.000 0.512 49 S N -1.313 114.391 115.700 0.007 0.000 2.562 49 S HA 0.168 4.637 4.470 -0.002 0.000 0.275 49 S C -0.066 174.581 174.600 0.077 0.000 1.281 49 S CA -0.504 57.720 58.200 0.041 0.000 1.045 49 S CB 0.723 63.932 63.200 0.016 0.000 0.962 49 S HN 0.314 nan 8.310 nan 0.000 0.503 50 H N 1.218 120.305 119.070 0.029 0.000 3.152 50 H HA 0.228 4.783 4.556 -0.002 0.000 0.319 50 H C 1.463 176.806 175.328 0.024 0.000 0.994 50 H CA 1.635 57.704 56.048 0.035 0.000 1.370 50 H CB -0.266 29.513 29.762 0.028 0.000 1.322 50 H HN 0.902 nan 8.280 nan 0.000 0.590 51 G N 2.956 111.433 108.800 -0.539 0.000 2.184 51 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.264 51 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.264 51 G C 0.552 175.346 174.900 -0.176 0.000 0.975 51 G CA 0.628 45.463 45.100 -0.442 0.000 0.642 51 G HN 0.997 nan 8.290 nan 0.000 0.536 52 S N 0.372 116.013 115.700 -0.099 0.000 2.642 52 S HA 0.379 4.848 4.470 -0.002 0.000 0.308 52 S C 1.923 176.480 174.600 -0.072 0.000 1.255 52 S CA 0.790 58.949 58.200 -0.069 0.000 1.057 52 S CB 0.685 63.862 63.200 -0.038 0.000 0.785 52 S HN 1.729 nan 8.310 nan 0.000 0.500 53 A N 4.677 127.447 122.820 -0.085 0.000 1.969 53 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 53 A C 2.177 179.696 177.584 -0.108 0.000 1.169 53 A CA 1.499 53.488 52.037 -0.079 0.000 0.635 53 A CB -0.543 18.413 19.000 -0.073 0.000 0.810 53 A HN 0.948 nan 8.150 nan 0.000 0.445 54 Q N -0.622 119.060 119.800 -0.197 0.000 2.079 54 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 54 Q C 2.140 177.993 176.000 -0.245 0.000 0.974 54 Q CA 1.659 57.220 55.803 -0.402 0.000 0.840 54 Q CB -0.217 28.060 28.738 -0.767 0.000 0.898 54 Q HN 0.504 nan 8.270 nan 0.000 0.430 55 V N 0.720 120.607 119.914 -0.046 0.000 2.358 55 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 55 V C 2.093 178.280 176.094 0.154 0.000 1.047 55 V CA 1.594 64.010 62.300 0.193 0.000 1.035 55 V CB -0.352 31.599 31.823 0.214 0.000 0.658 55 V HN 0.190 nan 8.190 nan 0.000 0.452 56 K N 0.751 121.189 120.400 0.063 0.000 2.009 56 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 56 K C 2.204 178.839 176.600 0.059 0.000 1.049 56 K CA 1.797 58.111 56.287 0.045 0.000 0.929 56 K CB -0.893 31.609 32.500 0.004 0.000 0.714 56 K HN 0.424 nan 8.250 nan 0.000 0.440 57 A N -0.314 122.534 122.820 0.048 0.000 1.883 57 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 57 A C 2.124 179.800 177.584 0.152 0.000 1.186 57 A CA 2.195 54.273 52.037 0.068 0.000 0.624 57 A CB -0.940 18.077 19.000 0.029 0.000 0.822 57 A HN 0.543 nan 8.150 nan 0.000 0.444 58 H N -0.449 118.701 119.070 0.133 0.000 2.389 58 H HA 0.025 4.579 4.556 -0.002 0.000 0.299 58 H C 2.159 177.599 175.328 0.187 0.000 1.081 58 H CA 1.548 57.746 56.048 0.250 0.000 1.345 58 H CB -0.556 29.516 29.762 0.516 0.000 1.393 58 H HN 0.350 nan 8.280 nan 0.000 0.520 59 G N 0.247 109.101 108.800 0.089 0.000 2.440 59 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 59 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 59 G C 1.769 176.671 174.900 0.002 0.000 1.154 59 G CA 1.050 46.160 45.100 0.016 0.000 0.767 59 G HN 0.349 nan 8.290 nan 0.000 0.552 60 K N 1.107 121.521 120.400 0.023 0.000 2.032 60 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 60 K C 2.462 179.080 176.600 0.029 0.000 1.048 60 K CA 1.515 57.819 56.287 0.027 0.000 0.927 60 K CB -0.277 32.241 32.500 0.030 0.000 0.712 60 K HN 0.306 nan 8.250 nan 0.000 0.441 61 K N -0.177 120.232 120.400 0.014 0.000 2.032 61 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 61 K C 2.070 178.669 176.600 -0.002 0.000 1.048 61 K CA 1.624 57.923 56.287 0.020 0.000 0.927 61 K CB -0.386 32.142 32.500 0.046 0.000 0.712 61 K HN -0.021 nan 8.250 nan 0.000 0.441 62 V N 1.287 121.148 119.914 -0.089 0.000 2.343 62 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 62 V C 2.493 178.638 176.094 0.085 0.000 1.051 62 V CA 2.219 64.499 62.300 -0.033 0.000 1.036 62 V CB -1.048 30.718 31.823 -0.095 0.000 0.654 62 V HN 0.527 nan 8.190 nan 0.000 0.451 63 G N -0.316 108.549 108.800 0.109 0.000 2.440 63 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 63 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 63 G C 1.257 176.289 174.900 0.221 0.000 1.154 63 G CA 1.065 46.290 45.100 0.208 0.000 0.767 63 G HN 0.507 nan 8.290 nan 0.000 0.552 64 D N 0.978 121.461 120.400 0.139 0.000 2.144 64 D HA -0.017 4.622 4.640 -0.002 0.000 0.200 64 D C 2.804 179.179 176.300 0.124 0.000 0.978 64 D CA 1.118 55.195 54.000 0.129 0.000 0.833 64 D CB -0.366 40.487 40.800 0.088 0.000 0.961 64 D HN 0.318 nan 8.370 nan 0.000 0.470 65 A N 0.772 123.657 122.820 0.108 0.000 1.933 65 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 65 A C 2.386 180.022 177.584 0.087 0.000 1.175 65 A CA 0.805 52.896 52.037 0.091 0.000 0.628 65 A CB -0.675 18.379 19.000 0.090 0.000 0.814 65 A HN 0.186 nan 8.150 nan 0.000 0.444 66 L N -0.923 120.361 121.223 0.102 0.000 2.056 66 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 66 L C 2.746 179.542 176.870 -0.123 0.000 1.078 66 L CA 1.676 56.530 54.840 0.022 0.000 0.749 66 L CB -0.881 41.199 42.059 0.035 0.000 0.901 66 L HN 0.326 nan 8.230 nan 0.000 0.433 67 T N 0.372 114.964 114.554 0.064 0.000 2.777 67 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 67 T C 1.945 176.673 174.700 0.047 0.000 1.040 67 T CA 0.820 62.986 62.100 0.109 0.000 1.141 67 T CB -0.165 68.903 68.868 0.334 0.000 0.868 67 T HN 0.130 nan 8.240 nan 0.000 0.444 68 L N 1.538 122.821 121.223 0.099 0.000 1.990 68 L HA -0.152 4.187 4.340 -0.002 0.000 0.213 68 L C 2.734 179.734 176.870 0.217 0.000 1.072 68 L CA 2.446 57.382 54.840 0.159 0.000 0.755 68 L CB -1.483 40.646 42.059 0.118 0.000 0.889 68 L HN 0.291 nan 8.230 nan 0.000 0.432 69 A N -0.741 122.157 122.820 0.130 0.000 1.908 69 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 69 A C 2.299 179.953 177.584 0.116 0.000 1.181 69 A CA 2.088 54.225 52.037 0.167 0.000 0.627 69 A CB -0.937 18.187 19.000 0.206 0.000 0.818 69 A HN 0.359 nan 8.150 nan 0.000 0.445 70 V N -0.172 119.686 119.914 -0.094 0.000 2.490 70 V HA -0.163 3.956 4.120 -0.002 0.000 0.250 70 V C 2.655 178.651 176.094 -0.163 0.000 1.061 70 V CA 1.812 63.933 62.300 -0.297 0.000 1.064 70 V CB -1.262 30.227 31.823 -0.557 0.000 0.670 70 V HN 0.636 nan 8.190 nan 0.000 0.461 71 G N -1.343 107.381 108.800 -0.127 0.000 2.598 71 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.215 71 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.215 71 G C 0.627 175.210 174.900 -0.528 0.000 1.131 71 G CA 0.339 45.271 45.100 -0.281 0.000 0.785 71 G HN 0.691 nan 8.290 nan 0.000 0.539 72 H N -0.903 118.160 119.070 -0.011 0.000 2.674 72 H HA 0.333 4.888 4.556 -0.002 0.000 0.235 72 H C 1.412 176.746 175.328 0.010 0.000 1.330 72 H CA -0.503 55.545 56.048 0.000 0.000 1.052 72 H CB 0.425 30.189 29.762 0.003 0.000 1.954 72 H HN 0.083 nan 8.280 nan 0.000 0.566 73 L N -0.188 121.070 121.223 0.058 0.000 2.265 73 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 73 L C 1.307 178.212 176.870 0.058 0.000 1.117 73 L CA 1.013 55.892 54.840 0.065 0.000 0.782 73 L CB 0.066 42.137 42.059 0.020 0.000 0.914 73 L HN 0.422 nan 8.230 nan 0.000 0.441 74 D N -0.357 120.072 120.400 0.048 0.000 2.144 74 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 74 D C 0.760 177.088 176.300 0.046 0.000 0.978 74 D CA 1.280 55.304 54.000 0.040 0.000 0.833 74 D CB 0.046 40.865 40.800 0.032 0.000 0.961 74 D HN 0.152 nan 8.370 nan 0.000 0.470 75 D N -0.357 120.085 120.400 0.070 0.000 2.656 75 D HA 0.145 4.784 4.640 -0.002 0.000 0.303 75 D C 1.197 177.520 176.300 0.040 0.000 1.199 75 D CA -0.181 53.846 54.000 0.046 0.000 0.797 75 D CB -0.008 40.817 40.800 0.042 0.000 1.170 75 D HN -0.065 nan 8.370 nan 0.000 0.509 76 L N 1.156 122.399 121.223 0.035 0.000 2.017 76 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 76 L C -0.573 176.281 176.870 -0.027 0.000 1.073 76 L CA 1.192 56.042 54.840 0.016 0.000 0.745 76 L CB -1.202 40.865 42.059 0.013 0.000 0.894 76 L HN 0.257 nan 8.230 nan 0.000 0.432 77 P HA -0.163 nan 4.420 nan 0.000 0.216 77 P C 1.525 178.788 177.300 -0.061 0.000 1.153 77 P CA 1.818 64.886 63.100 -0.053 0.000 0.858 77 P CB -0.167 31.506 31.700 -0.046 0.000 0.789 78 G N -0.230 108.537 108.800 -0.055 0.000 2.394 78 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.215 78 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.215 78 G C 1.653 176.491 174.900 -0.103 0.000 1.165 78 G CA 0.788 45.847 45.100 -0.069 0.000 0.784 78 G HN 0.312 nan 8.290 nan 0.000 0.535 79 A N 0.209 122.949 122.820 -0.133 0.000 2.019 79 A HA 0.192 4.511 4.320 -0.002 0.000 0.219 79 A C 1.976 179.481 177.584 -0.132 0.000 1.164 79 A CA 0.942 52.852 52.037 -0.211 0.000 0.644 79 A CB -0.216 18.606 19.000 -0.297 0.000 0.805 79 A HN 0.363 nan 8.150 nan 0.000 0.449 80 L N -1.157 120.009 121.223 -0.094 0.000 3.066 80 L HA 0.180 4.519 4.340 -0.002 0.000 0.265 80 L C 1.933 178.742 176.870 -0.102 0.000 1.232 80 L CA 0.232 55.022 54.840 -0.083 0.000 1.031 80 L CB 0.247 42.267 42.059 -0.065 0.000 1.379 80 L HN 0.324 nan 8.230 nan 0.000 0.563 81 S N 1.404 117.046 115.700 -0.096 0.000 2.359 81 S HA -0.212 4.257 4.470 -0.002 0.000 0.224 81 S C 1.798 176.334 174.600 -0.105 0.000 1.035 81 S CA 2.326 60.468 58.200 -0.097 0.000 1.018 81 S CB -0.017 63.134 63.200 -0.082 0.000 0.876 81 S HN 0.714 nan 8.310 nan 0.000 0.448 82 D N 1.056 121.399 120.400 -0.094 0.000 2.117 82 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 82 D C 1.881 178.101 176.300 -0.133 0.000 0.987 82 D CA 0.897 54.844 54.000 -0.088 0.000 0.829 82 D CB -0.808 39.956 40.800 -0.060 0.000 0.961 82 D HN 0.380 nan 8.370 nan 0.000 0.460 83 L N 1.428 122.541 121.223 -0.182 0.000 2.131 83 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 83 L C 2.782 179.332 176.870 -0.534 0.000 1.092 83 L CA 1.645 56.255 54.840 -0.382 0.000 0.759 83 L CB -1.010 40.864 42.059 -0.308 0.000 0.903 83 L HN 0.182 nan 8.230 nan 0.000 0.435 84 S N -0.951 114.571 115.700 -0.296 0.000 2.402 84 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 84 S C 1.886 176.385 174.600 -0.168 0.000 1.021 84 S CA 1.170 59.229 58.200 -0.235 0.000 0.974 84 S CB -0.797 62.291 63.200 -0.187 0.000 0.800 84 S HN 0.492 nan 8.310 nan 0.000 0.484 85 N N 1.701 120.324 118.700 -0.128 0.000 2.084 85 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 85 N C 1.682 177.206 175.510 0.023 0.000 1.030 85 N CA 1.360 54.386 53.050 -0.040 0.000 0.849 85 N CB -0.660 37.799 38.487 -0.047 0.000 1.012 85 N HN 0.359 nan 8.380 nan 0.000 0.423 86 L N 0.412 121.611 121.223 -0.041 0.000 1.989 86 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 86 L C 1.874 178.826 176.870 0.137 0.000 1.071 86 L CA 1.975 56.835 54.840 0.032 0.000 0.749 86 L CB -1.087 40.977 42.059 0.009 0.000 0.890 86 L HN 0.391 nan 8.230 nan 0.000 0.431 87 H N -1.409 117.695 119.070 0.056 0.000 2.333 87 H HA 0.035 4.590 4.556 -0.002 0.000 0.302 87 H C 1.943 177.311 175.328 0.067 0.000 1.075 87 H CA 0.774 56.877 56.048 0.092 0.000 1.348 87 H CB -0.003 29.880 29.762 0.202 0.000 1.393 87 H HN 0.519 nan 8.280 nan 0.000 0.509 88 A N -0.108 122.749 122.820 0.063 0.000 1.997 88 A HA -0.057 4.262 4.320 -0.002 0.000 0.212 88 A C 1.837 179.476 177.584 0.092 0.000 1.178 88 A CA 0.962 52.924 52.037 -0.125 0.000 0.698 88 A CB -0.158 18.422 19.000 -0.699 0.000 0.842 88 A HN 0.393 nan 8.150 nan 0.000 0.458 89 H N -0.293 118.778 119.070 0.001 0.000 2.361 89 H HA 0.227 4.782 4.556 -0.002 0.000 0.308 89 H C 1.872 177.235 175.328 0.058 0.000 1.053 89 H CA 1.730 57.798 56.048 0.034 0.000 1.377 89 H CB 0.120 29.879 29.762 -0.005 0.000 1.434 89 H HN 0.315 nan 8.280 nan 0.000 0.548 90 K N -0.187 120.214 120.400 0.000 0.000 2.067 90 K HA 0.076 4.395 4.320 -0.002 0.000 0.203 90 K C 1.998 178.594 176.600 -0.007 0.000 1.048 90 K CA 1.116 57.374 56.287 -0.048 0.000 0.954 90 K CB 0.255 32.775 32.500 0.033 0.000 0.737 90 K HN 0.208 nan 8.250 nan 0.000 0.444 91 L N 0.349 121.612 121.223 0.066 0.000 2.307 91 L HA 0.099 4.437 4.340 -0.002 0.000 0.211 91 L C 0.016 176.987 176.870 0.168 0.000 1.099 91 L CA -0.066 54.834 54.840 0.101 0.000 0.816 91 L CB 0.057 42.179 42.059 0.104 0.000 0.952 91 L HN 0.132 nan 8.230 nan 0.000 0.455 92 R N 0.351 120.965 120.500 0.190 0.000 3.264 92 R HA -0.126 4.212 4.340 -0.002 0.000 0.251 92 R C -0.658 175.840 176.300 0.329 0.000 0.971 92 R CA 0.137 56.400 56.100 0.273 0.000 0.658 92 R CB -2.711 27.691 30.300 0.171 0.000 1.095 92 R HN 0.082 nan 8.270 nan 0.000 0.443 93 V N 1.587 121.681 119.914 0.300 0.000 2.521 93 V HA -0.013 4.106 4.120 -0.002 0.000 0.286 93 V C 1.304 177.573 176.094 0.293 0.000 1.034 93 V CA -0.242 62.130 62.300 0.120 0.000 1.045 93 V CB 1.106 32.881 31.823 -0.081 0.000 0.974 93 V HN 0.207 nan 8.190 nan 0.000 0.480 94 D N 7.482 128.015 120.400 0.222 0.000 2.487 94 D HA 0.036 4.675 4.640 -0.002 0.000 0.243 94 D C -1.449 174.996 176.300 0.243 0.000 1.154 94 D CA -1.444 52.667 54.000 0.185 0.000 0.876 94 D CB 1.783 42.690 40.800 0.178 0.000 1.161 94 D HN 0.251 nan 8.370 nan 0.000 0.478 95 P HA -0.169 nan 4.420 nan 0.000 0.217 95 P C 1.584 179.032 177.300 0.247 0.000 1.148 95 P CA 0.357 63.625 63.100 0.279 0.000 0.828 95 P CB 0.218 31.997 31.700 0.132 0.000 0.783 96 V N 0.264 120.256 119.914 0.131 0.000 2.469 96 V HA -0.267 3.852 4.120 -0.002 0.000 0.251 96 V C 1.847 177.959 176.094 0.031 0.000 1.064 96 V CA 2.056 64.394 62.300 0.063 0.000 1.066 96 V CB -1.059 30.780 31.823 0.027 0.000 0.667 96 V HN 0.114 nan 8.190 nan 0.000 0.461 97 N N -0.150 118.567 118.700 0.028 0.000 2.289 97 N HA -0.142 4.596 4.740 -0.002 0.000 0.184 97 N C 1.633 177.018 175.510 -0.208 0.000 1.016 97 N CA 1.832 54.806 53.050 -0.128 0.000 0.872 97 N CB -0.488 37.860 38.487 -0.232 0.000 0.973 97 N HN 0.597 nan 8.380 nan 0.000 0.433 98 F N 1.682 121.576 119.950 -0.095 0.000 2.171 98 F HA -0.062 4.464 4.527 -0.001 0.000 0.300 98 F C 2.287 178.043 175.800 -0.074 0.000 1.090 98 F CA 0.988 58.938 58.000 -0.083 0.000 1.293 98 F CB -0.094 38.869 39.000 -0.062 0.000 1.013 98 F HN -0.048 nan 8.300 nan 0.000 0.486 99 K N 0.314 120.774 120.400 0.099 0.000 2.097 99 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 99 K C 1.970 178.535 176.600 -0.058 0.000 1.049 99 K CA 1.222 57.522 56.287 0.020 0.000 0.933 99 K CB -0.352 32.144 32.500 -0.006 0.000 0.717 99 K HN 0.278 nan 8.250 nan 0.000 0.442 100 L N 0.370 121.485 121.223 -0.180 0.000 2.027 100 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 100 L C 2.383 179.155 176.870 -0.164 0.000 1.074 100 L CA 0.555 55.176 54.840 -0.365 0.000 0.745 100 L CB -0.478 41.219 42.059 -0.603 0.000 0.898 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 L N -0.446 120.689 121.223 -0.146 0.000 2.083 101 L HA -0.157 4.181 4.340 -0.002 0.000 0.209 101 L C 2.560 179.413 176.870 -0.028 0.000 1.083 101 L CA 1.706 56.481 54.840 -0.109 0.000 0.752 101 L CB -0.525 41.429 42.059 -0.175 0.000 0.899 101 L HN 0.080 nan 8.230 nan 0.000 0.433 102 S N -1.372 114.337 115.700 0.014 0.000 2.368 102 S HA -0.255 4.214 4.470 -0.002 0.000 0.225 102 S C 1.929 176.590 174.600 0.102 0.000 1.030 102 S CA 1.356 59.597 58.200 0.069 0.000 0.999 102 S CB -0.602 62.649 63.200 0.085 0.000 0.844 102 S HN 0.776 nan 8.310 nan 0.000 0.459 103 H N 0.685 119.766 119.070 0.018 0.000 2.352 103 H HA -0.076 4.479 4.556 -0.002 0.000 0.299 103 H C 2.058 177.411 175.328 0.042 0.000 1.097 103 H CA 1.815 57.890 56.048 0.045 0.000 1.311 103 H CB -0.769 29.015 29.762 0.037 0.000 1.377 103 H HN 0.367 nan 8.280 nan 0.000 0.504 104 C N -0.188 119.046 119.300 -0.110 0.000 2.435 104 C HA -0.023 4.436 4.460 -0.002 0.000 0.279 104 C C 2.810 177.720 174.990 -0.134 0.000 1.321 104 C CA 0.706 59.634 59.018 -0.150 0.000 1.752 104 C CB -1.179 26.543 27.740 -0.030 0.000 1.959 104 C HN 0.599 nan 8.230 nan 0.000 0.500 105 L N 0.465 121.653 121.223 -0.059 0.000 2.027 105 L HA -0.030 4.309 4.340 -0.002 0.000 0.206 105 L C 2.336 179.171 176.870 -0.058 0.000 1.074 105 L CA 1.758 56.594 54.840 -0.007 0.000 0.745 105 L CB -0.585 41.532 42.059 0.097 0.000 0.898 105 L HN 0.279 nan 8.230 nan 0.000 0.433 106 L N -1.417 119.774 121.223 -0.054 0.000 2.046 106 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 106 L C 2.488 179.091 176.870 -0.444 0.000 1.077 106 L CA 1.350 56.112 54.840 -0.130 0.000 0.747 106 L CB -0.789 41.303 42.059 0.054 0.000 0.896 106 L HN 0.224 nan 8.230 nan 0.000 0.432 107 S N -0.646 114.823 115.700 -0.385 0.000 2.359 107 S HA -0.192 4.277 4.470 -0.002 0.000 0.224 107 S C 2.009 176.378 174.600 -0.385 0.000 1.035 107 S CA 1.958 59.916 58.200 -0.403 0.000 1.018 107 S CB -0.404 62.569 63.200 -0.378 0.000 0.876 107 S HN 0.455 nan 8.310 nan 0.000 0.448 108 T N 2.825 117.199 114.554 -0.301 0.000 2.746 108 T HA 0.032 4.381 4.350 -0.002 0.000 0.267 108 T C 1.738 176.209 174.700 -0.382 0.000 1.039 108 T CA 0.950 62.899 62.100 -0.252 0.000 1.142 108 T CB -0.403 68.376 68.868 -0.147 0.000 0.866 108 T HN 0.252 nan 8.240 nan 0.000 0.444 109 L N 0.644 121.588 121.223 -0.465 0.000 2.093 109 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 109 L C 3.058 179.537 176.870 -0.652 0.000 1.085 109 L CA 1.022 55.550 54.840 -0.520 0.000 0.755 109 L CB -0.679 41.194 42.059 -0.310 0.000 0.904 109 L HN 0.240 nan 8.230 nan 0.000 0.435 110 A N -0.179 122.065 122.820 -0.959 0.000 1.902 110 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 110 A C 2.354 179.680 177.584 -0.430 0.000 1.181 110 A CA 1.755 53.306 52.037 -0.811 0.000 0.623 110 A CB -0.820 17.709 19.000 -0.786 0.000 0.818 110 A HN 0.180 nan 8.150 nan 0.000 0.443 111 V N -0.337 119.316 119.914 -0.436 0.000 2.287 111 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 111 V C 2.350 178.143 176.094 -0.502 0.000 1.053 111 V CA 2.187 64.219 62.300 -0.448 0.000 1.027 111 V CB -0.901 30.611 31.823 -0.518 0.000 0.646 111 V HN 0.683 nan 8.190 nan 0.000 0.447 112 H N -1.341 117.514 119.070 -0.358 0.000 2.547 112 H HA 0.300 4.855 4.556 -0.002 0.000 0.272 112 H C 0.835 176.043 175.328 -0.202 0.000 0.971 112 H CA 0.591 56.455 56.048 -0.306 0.000 1.245 112 H CB 0.572 30.023 29.762 -0.518 0.000 1.440 112 H HN 0.316 nan 8.280 nan 0.000 0.540 113 L N 2.719 123.882 121.223 -0.101 0.000 2.839 113 L HA 0.193 4.532 4.340 -0.002 0.000 0.259 113 L C -1.684 175.199 176.870 0.020 0.000 1.369 113 L CA -1.178 53.654 54.840 -0.013 0.000 0.845 113 L CB 1.496 43.572 42.059 0.029 0.000 1.181 113 L HN -0.049 nan 8.230 nan 0.000 0.529 114 P HA -0.118 nan 4.420 nan 0.000 0.220 114 P C 0.705 178.047 177.300 0.070 0.000 1.148 114 P CA 1.247 64.357 63.100 0.018 0.000 0.803 114 P CB 0.331 32.017 31.700 -0.024 0.000 0.782 115 N N -0.003 118.729 118.700 0.054 0.000 2.333 115 N HA -0.057 4.682 4.740 -0.002 0.000 0.178 115 N C 1.247 176.799 175.510 0.070 0.000 1.018 115 N CA 0.938 54.021 53.050 0.054 0.000 0.882 115 N CB -0.260 38.248 38.487 0.035 0.000 0.984 115 N HN 0.264 nan 8.380 nan 0.000 0.434 116 D N -0.268 120.186 120.400 0.091 0.000 2.333 116 D HA -0.035 4.604 4.640 -0.002 0.000 0.208 116 D C -0.013 176.367 176.300 0.134 0.000 0.984 116 D CA 0.034 54.091 54.000 0.096 0.000 0.873 116 D CB 0.053 40.909 40.800 0.094 0.000 0.935 116 D HN 0.102 nan 8.370 nan 0.000 0.521 117 F N 3.363 123.319 119.950 0.010 0.000 2.640 117 F HA 0.070 4.596 4.527 -0.001 0.000 0.354 117 F C 0.829 176.655 175.800 0.043 0.000 1.213 117 F CA -0.502 57.507 58.000 0.016 0.000 1.314 117 F CB -0.356 38.626 39.000 -0.031 0.000 1.679 117 F HN -0.282 nan 8.300 nan 0.000 0.622 118 T N 1.128 115.632 114.554 -0.084 0.000 2.828 118 T HA 0.262 4.611 4.350 -0.002 0.000 0.290 118 T C -1.622 172.993 174.700 -0.142 0.000 1.019 118 T CA -1.607 60.453 62.100 -0.066 0.000 1.031 118 T CB 1.277 70.126 68.868 -0.031 0.000 1.001 118 T HN 0.120 nan 8.240 nan 0.000 0.531 119 P HA -0.057 nan 4.420 nan 0.000 0.215 119 P C 1.731 178.967 177.300 -0.106 0.000 1.153 119 P CA 1.571 64.627 63.100 -0.073 0.000 0.853 119 P CB -0.335 31.341 31.700 -0.040 0.000 0.788 120 A N -0.704 122.069 122.820 -0.077 0.000 1.908 120 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 120 A C 2.358 179.899 177.584 -0.072 0.000 1.181 120 A CA 1.984 53.983 52.037 -0.063 0.000 0.627 120 A CB -1.696 17.281 19.000 -0.038 0.000 0.818 120 A HN 0.049 nan 8.150 nan 0.000 0.445 121 V N -0.629 119.223 119.914 -0.102 0.000 2.379 121 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 121 V C 2.396 178.395 176.094 -0.157 0.000 1.044 121 V CA 2.154 64.390 62.300 -0.106 0.000 1.036 121 V CB -1.010 30.750 31.823 -0.106 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.309 119.060 119.070 -0.533 0.000 2.319 122 H HA -0.222 4.333 4.556 -0.002 0.000 0.297 122 H C 2.256 177.488 175.328 -0.160 0.000 1.097 122 H CA 1.565 57.257 56.048 -0.593 0.000 1.285 122 H CB 0.089 29.437 29.762 -0.691 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.181 122.956 122.820 -0.074 0.000 1.883 123 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 123 A C 2.615 180.217 177.584 0.030 0.000 1.186 123 A CA 1.936 53.932 52.037 -0.068 0.000 0.624 123 A CB -0.846 18.097 19.000 -0.094 0.000 0.822 123 A HN 0.513 nan 8.150 nan 0.000 0.444 124 S N -0.455 115.265 115.700 0.034 0.000 2.383 124 S HA -0.081 4.388 4.470 -0.002 0.000 0.227 124 S C 1.749 176.436 174.600 0.145 0.000 1.026 124 S CA 1.277 59.517 58.200 0.067 0.000 0.981 124 S CB -0.318 62.905 63.200 0.037 0.000 0.818 124 S HN 0.338 nan 8.310 nan 0.000 0.472 125 L N 1.869 123.199 121.223 0.178 0.000 2.093 125 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 125 L C 2.057 179.119 176.870 0.321 0.000 1.085 125 L CA 1.586 56.609 54.840 0.304 0.000 0.755 125 L CB -1.151 41.112 42.059 0.339 0.000 0.904 125 L HN 0.254 nan 8.230 nan 0.000 0.435 126 D N -0.757 119.799 120.400 0.260 0.000 2.117 126 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 126 D C 2.124 178.509 176.300 0.140 0.000 0.987 126 D CA 1.218 55.346 54.000 0.212 0.000 0.829 126 D CB 0.219 41.138 40.800 0.198 0.000 0.961 126 D HN 0.207 nan 8.370 nan 0.000 0.460 127 K N -0.673 119.806 120.400 0.130 0.000 2.057 127 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 127 K C 2.021 178.692 176.600 0.119 0.000 1.050 127 K CA 0.925 57.271 56.287 0.099 0.000 0.935 127 K CB -0.359 32.191 32.500 0.084 0.000 0.715 127 K HN 0.193 nan 8.250 nan 0.000 0.439 128 F N 2.237 122.203 119.950 0.027 0.000 2.065 128 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 128 F C 1.765 177.570 175.800 0.009 0.000 1.112 128 F CA 1.490 59.493 58.000 0.005 0.000 1.212 128 F CB -0.465 38.530 39.000 -0.008 0.000 0.975 128 F HN -0.116 nan 8.300 nan 0.000 0.476 129 L N -0.476 120.611 121.223 -0.227 0.000 2.046 129 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 129 L C 2.815 179.579 176.870 -0.177 0.000 1.077 129 L CA 1.572 56.234 54.840 -0.296 0.000 0.747 129 L CB -1.095 40.944 42.059 -0.034 0.000 0.896 129 L HN 0.318 nan 8.230 nan 0.000 0.432 130 S N -0.869 114.787 115.700 -0.073 0.000 2.370 130 S HA -0.243 4.226 4.470 -0.002 0.000 0.226 130 S C 2.299 176.845 174.600 -0.089 0.000 1.033 130 S CA 1.897 60.068 58.200 -0.048 0.000 1.011 130 S CB -0.201 62.996 63.200 -0.004 0.000 0.852 130 S HN 0.455 nan 8.310 nan 0.000 0.457 131 S N -0.116 115.522 115.700 -0.104 0.000 2.387 131 S HA -0.034 4.435 4.470 -0.002 0.000 0.226 131 S C 1.833 176.339 174.600 -0.157 0.000 1.026 131 S CA 1.312 59.453 58.200 -0.099 0.000 0.972 131 S CB -0.514 62.662 63.200 -0.039 0.000 0.814 131 S HN 0.401 nan 8.310 nan 0.000 0.477 132 V N 1.614 121.364 119.914 -0.274 0.000 2.295 132 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 132 V C 2.724 178.712 176.094 -0.178 0.000 1.049 132 V CA 2.180 64.324 62.300 -0.260 0.000 1.024 132 V CB -1.117 30.447 31.823 -0.432 0.000 0.648 132 V HN 0.497 nan 8.190 nan 0.000 0.447 133 S N -0.197 115.403 115.700 -0.166 0.000 2.370 133 S HA -0.237 4.232 4.470 -0.002 0.000 0.226 133 S C 2.085 176.470 174.600 -0.359 0.000 1.033 133 S CA 2.032 60.086 58.200 -0.243 0.000 1.011 133 S CB -0.531 62.606 63.200 -0.105 0.000 0.852 133 S HN 0.705 nan 8.310 nan 0.000 0.457 134 T N 2.128 116.552 114.554 -0.217 0.000 2.665 134 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 134 T C 1.909 176.492 174.700 -0.194 0.000 1.035 134 T CA 1.508 63.501 62.100 -0.178 0.000 1.151 134 T CB -0.537 68.266 68.868 -0.108 0.000 0.862 134 T HN 0.210 nan 8.240 nan 0.000 0.438 135 V N 1.294 121.104 119.914 -0.173 0.000 2.358 135 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 135 V C 2.398 178.377 176.094 -0.192 0.000 1.047 135 V CA 1.414 63.623 62.300 -0.152 0.000 1.035 135 V CB -0.601 31.154 31.823 -0.113 0.000 0.658 135 V HN 0.457 nan 8.190 nan 0.000 0.452 136 L N 0.570 121.660 121.223 -0.221 0.000 2.465 136 L HA -0.042 4.297 4.340 -0.002 0.000 0.224 136 L C 1.979 178.635 176.870 -0.356 0.000 1.145 136 L CA 1.564 56.292 54.840 -0.187 0.000 0.834 136 L CB -0.579 41.520 42.059 0.067 0.000 0.944 136 L HN 0.570 nan 8.230 nan 0.000 0.451 137 T N -6.032 108.227 114.554 -0.492 0.000 3.174 137 T HA 0.055 4.404 4.350 -0.002 0.000 0.269 137 T C 1.516 175.912 174.700 -0.507 0.000 1.017 137 T CA 0.292 62.028 62.100 -0.607 0.000 0.899 137 T CB 0.626 69.251 68.868 -0.405 0.000 1.077 137 T HN 0.027 nan 8.240 nan 0.000 0.552 138 S N 1.309 116.802 115.700 -0.344 0.000 2.419 138 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 138 S C 2.066 176.548 174.600 -0.195 0.000 1.016 138 S CA 0.753 58.826 58.200 -0.212 0.000 0.974 138 S CB -0.403 62.697 63.200 -0.167 0.000 0.786 138 S HN 0.383 nan 8.310 nan 0.000 0.492 139 K N 0.272 120.494 120.400 -0.296 0.000 2.281 139 K HA -0.078 4.241 4.320 -0.002 0.000 0.203 139 K C 1.009 177.595 176.600 -0.024 0.000 1.046 139 K CA 1.159 57.337 56.287 -0.182 0.000 0.938 139 K CB -0.291 32.100 32.500 -0.181 0.000 0.737 139 K HN 0.708 nan 8.250 nan 0.000 0.458 140 Y N 1.727 122.017 120.300 -0.017 0.000 2.490 140 Y HA 0.006 4.555 4.550 -0.002 0.000 0.281 140 Y C 1.206 177.091 175.900 -0.025 0.000 1.174 140 Y CA -0.965 57.126 58.100 -0.016 0.000 1.295 140 Y CB -0.052 38.394 38.460 -0.023 0.000 1.062 140 Y HN 0.007 nan 8.280 nan 0.000 0.522 141 R N 0.000 120.536 120.500 0.061 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.110 56.100 0.016 0.000 0.921 141 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535