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 1duv_1_I DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.700 174.600 0.166 0.000 1.055 1 S CA 0.000 58.303 58.200 0.172 0.000 1.107 1 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2 G N 0.225 109.079 108.800 0.089 0.000 2.317 2 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.227 2 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.227 2 G C 0.546 175.360 174.900 -0.144 0.000 1.042 2 G CA 0.778 45.827 45.100 -0.084 0.000 0.623 2 G HN 0.748 nan 8.290 nan 0.000 0.509 3 F N -0.059 120.004 119.950 0.187 0.000 2.717 3 F HA 0.455 4.981 4.527 -0.001 0.000 0.297 3 F C 1.085 177.024 175.800 0.232 0.000 1.113 3 F CA -0.690 57.453 58.000 0.239 0.000 1.319 3 F CB 0.032 39.169 39.000 0.228 0.000 1.097 3 F HN 0.186 nan 8.300 nan 0.000 0.595 4 Y N 2.393 122.842 120.300 0.249 0.000 2.846 4 Y HA -0.131 4.418 4.550 -0.002 0.000 0.352 4 Y C 1.060 177.061 175.900 0.168 0.000 1.298 4 Y CA 0.450 58.642 58.100 0.153 0.000 1.634 4 Y CB -1.124 37.335 38.460 -0.001 0.000 1.214 4 Y HN 0.329 nan 8.280 nan 0.000 0.529 5 H N 2.191 120.991 119.070 -0.451 0.000 2.921 5 H HA -0.292 4.263 4.556 -0.002 0.000 0.281 5 H C 0.652 175.825 175.328 -0.258 0.000 1.165 5 H CA 0.767 56.574 56.048 -0.401 0.000 1.151 5 H CB -0.476 28.954 29.762 -0.553 0.000 1.311 5 H HN 0.575 nan 8.280 nan 0.000 0.361 6 K N 1.467 121.904 120.400 0.060 0.000 2.218 6 K HA 0.138 4.457 4.320 -0.002 0.000 0.276 6 K C 0.319 176.982 176.600 0.105 0.000 1.022 6 K CA -0.549 55.751 56.287 0.021 0.000 0.946 6 K CB 0.699 33.310 32.500 0.185 0.000 1.000 6 K HN 0.163 nan 8.250 nan 0.000 0.468 7 H N 1.966 121.142 119.070 0.176 0.000 2.603 7 H HA 0.093 4.648 4.556 -0.002 0.000 0.370 7 H C -0.855 174.771 175.328 0.497 0.000 1.225 7 H CA 0.020 56.188 56.048 0.200 0.000 1.410 7 H CB 0.566 30.354 29.762 0.043 0.000 1.495 7 H HN 0.477 nan 8.280 nan 0.000 0.602 8 F N 2.366 122.644 119.950 0.546 0.000 2.564 8 F HA 0.221 4.747 4.527 -0.001 0.000 0.361 8 F C -0.235 175.797 175.800 0.385 0.000 1.161 8 F CA -0.317 58.030 58.000 0.578 0.000 1.198 8 F CB -0.214 39.115 39.000 0.548 0.000 1.424 8 F HN 0.307 nan 8.300 nan 0.000 0.517 9 L N 3.514 124.775 121.223 0.063 0.000 2.556 9 L HA 0.293 4.632 4.340 -0.002 0.000 0.226 9 L C 0.137 176.897 176.870 -0.183 0.000 1.089 9 L CA 0.067 54.893 54.840 -0.023 0.000 0.864 9 L CB -0.178 41.863 42.059 -0.029 0.000 1.067 9 L HN 0.364 nan 8.230 nan 0.000 0.477 10 K N -1.448 118.743 120.400 -0.347 0.000 2.685 10 K HA 0.236 4.555 4.320 -0.002 0.000 0.290 10 K C -0.225 176.161 176.600 -0.356 0.000 1.018 10 K CA -0.789 55.226 56.287 -0.453 0.000 0.860 10 K CB 1.121 33.128 32.500 -0.822 0.000 1.498 10 K HN -0.202 nan 8.250 nan 0.000 0.390 11 L N 0.865 121.926 121.223 -0.271 0.000 2.156 11 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 11 L C 2.024 178.921 176.870 0.045 0.000 1.095 11 L CA 0.906 55.698 54.840 -0.080 0.000 0.770 11 L CB -0.340 41.679 42.059 -0.067 0.000 0.914 11 L HN 0.530 nan 8.230 nan 0.000 0.439 12 L N -0.181 120.990 121.223 -0.087 0.000 2.633 12 L HA -0.155 4.184 4.340 -0.002 0.000 0.235 12 L C 1.114 177.933 176.870 -0.085 0.000 1.163 12 L CA 0.397 55.195 54.840 -0.070 0.000 0.859 12 L CB -0.446 41.543 42.059 -0.117 0.000 0.973 12 L HN 0.250 nan 8.230 nan 0.000 0.451 13 D N -0.623 119.720 120.400 -0.095 0.000 2.340 13 D HA 0.102 4.741 4.640 -0.002 0.000 0.220 13 D C 0.022 175.973 176.300 -0.582 0.000 1.039 13 D CA 0.544 54.359 54.000 -0.309 0.000 0.866 13 D CB 0.234 40.810 40.800 -0.373 0.000 0.913 13 D HN 0.067 nan 8.370 nan 0.000 0.523 14 F N -0.486 119.440 119.950 -0.040 0.000 2.611 14 F HA 0.326 4.852 4.527 -0.001 0.000 0.324 14 F C 0.894 176.691 175.800 -0.005 0.000 1.061 14 F CA -1.205 56.799 58.000 0.007 0.000 0.954 14 F CB 1.066 40.137 39.000 0.117 0.000 1.301 14 F HN -0.399 nan 8.300 nan 0.000 0.482 15 T N -2.327 112.340 114.554 0.187 0.000 2.944 15 T HA 0.401 4.750 4.350 -0.002 0.000 0.284 15 T C -2.345 172.437 174.700 0.137 0.000 1.010 15 T CA -2.103 60.059 62.100 0.105 0.000 1.025 15 T CB 1.886 70.781 68.868 0.046 0.000 1.079 15 T HN 0.206 nan 8.240 nan 0.000 0.516 16 P HA -0.058 nan 4.420 nan 0.000 0.216 16 P C 1.630 179.002 177.300 0.121 0.000 1.150 16 P CA 1.546 64.706 63.100 0.100 0.000 0.843 16 P CB -0.267 31.480 31.700 0.078 0.000 0.787 17 A N -0.146 122.738 122.820 0.106 0.000 1.902 17 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 17 A C 2.138 179.821 177.584 0.165 0.000 1.181 17 A CA 1.696 53.799 52.037 0.110 0.000 0.623 17 A CB -1.163 17.881 19.000 0.073 0.000 0.818 17 A HN 0.184 nan 8.150 nan 0.000 0.443 18 E N -0.737 119.582 120.200 0.198 0.000 2.072 18 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 18 E C 1.958 178.824 176.600 0.444 0.000 0.985 18 E CA 1.111 57.732 56.400 0.368 0.000 0.801 18 E CB -0.275 29.612 29.700 0.312 0.000 0.750 18 E HN 0.500 nan 8.360 nan 0.000 0.452 19 L N 1.983 123.369 121.223 0.272 0.000 2.012 19 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 19 L C 1.599 178.548 176.870 0.131 0.000 1.073 19 L CA 1.814 56.747 54.840 0.156 0.000 0.748 19 L CB -0.597 41.525 42.059 0.105 0.000 0.891 19 L HN 0.028 nan 8.230 nan 0.000 0.431 20 N N -0.540 118.252 118.700 0.155 0.000 2.166 20 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 20 N C 1.856 177.427 175.510 0.101 0.000 1.019 20 N CA 1.524 54.656 53.050 0.137 0.000 0.856 20 N CB -0.343 38.221 38.487 0.129 0.000 0.993 20 N HN 0.420 nan 8.380 nan 0.000 0.426 21 S N 1.341 117.125 115.700 0.139 0.000 2.356 21 S HA -0.017 4.452 4.470 -0.002 0.000 0.223 21 S C 2.171 176.763 174.600 -0.012 0.000 1.032 21 S CA 0.672 58.943 58.200 0.118 0.000 1.005 21 S CB -0.305 63.066 63.200 0.285 0.000 0.867 21 S HN 0.250 nan 8.310 nan 0.000 0.449 22 L N 1.048 122.223 121.223 -0.079 0.000 2.017 22 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 22 L C 2.300 179.076 176.870 -0.157 0.000 1.073 22 L CA 1.082 55.766 54.840 -0.261 0.000 0.745 22 L CB -0.549 41.301 42.059 -0.348 0.000 0.894 22 L HN 0.299 nan 8.230 nan 0.000 0.432 23 L N -0.814 120.370 121.223 -0.066 0.000 2.079 23 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 23 L C 2.667 179.516 176.870 -0.035 0.000 1.081 23 L CA 1.367 56.189 54.840 -0.029 0.000 0.752 23 L CB -0.489 41.605 42.059 0.059 0.000 0.896 23 L HN 0.393 nan 8.230 nan 0.000 0.433 24 Q N -0.608 119.177 119.800 -0.025 0.000 2.123 24 Q HA -0.209 4.131 4.340 -0.002 0.000 0.199 24 Q C 2.209 178.174 176.000 -0.057 0.000 0.966 24 Q CA 1.065 56.850 55.803 -0.030 0.000 0.845 24 Q CB -0.174 28.559 28.738 -0.008 0.000 0.907 24 Q HN 0.324 nan 8.270 nan 0.000 0.439 25 L N 0.934 122.108 121.223 -0.083 0.000 2.017 25 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 25 L C 2.184 178.988 176.870 -0.110 0.000 1.073 25 L CA 2.091 56.869 54.840 -0.104 0.000 0.745 25 L CB -0.945 41.020 42.059 -0.158 0.000 0.894 25 L HN 0.114 nan 8.230 nan 0.000 0.432 26 A N -0.297 122.449 122.820 -0.123 0.000 1.883 26 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 26 A C 2.468 179.992 177.584 -0.099 0.000 1.186 26 A CA 2.143 54.116 52.037 -0.106 0.000 0.624 26 A CB -1.276 17.662 19.000 -0.104 0.000 0.822 26 A HN 0.605 nan 8.150 nan 0.000 0.444 27 A N -0.473 122.290 122.820 -0.095 0.000 1.933 27 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 27 A C 2.156 179.672 177.584 -0.113 0.000 1.175 27 A CA 2.009 53.980 52.037 -0.109 0.000 0.628 27 A CB -0.428 18.526 19.000 -0.076 0.000 0.814 27 A HN 0.574 nan 8.150 nan 0.000 0.444 28 K N -0.279 120.068 120.400 -0.087 0.000 2.025 28 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 28 K C 1.891 178.445 176.600 -0.077 0.000 1.049 28 K CA 1.218 57.461 56.287 -0.073 0.000 0.933 28 K CB -0.298 32.169 32.500 -0.056 0.000 0.714 28 K HN 0.468 nan 8.250 nan 0.000 0.438 29 L N 1.122 122.299 121.223 -0.076 0.000 2.083 29 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 29 L C 2.692 179.526 176.870 -0.059 0.000 1.083 29 L CA 1.348 56.156 54.840 -0.054 0.000 0.752 29 L CB -0.381 41.650 42.059 -0.047 0.000 0.899 29 L HN 0.268 nan 8.230 nan 0.000 0.433 30 K N 0.445 120.745 120.400 -0.167 0.000 2.057 30 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 30 K C 2.139 178.596 176.600 -0.239 0.000 1.050 30 K CA 1.366 57.399 56.287 -0.423 0.000 0.935 30 K CB -0.071 31.974 32.500 -0.758 0.000 0.715 30 K HN 0.243 nan 8.250 nan 0.000 0.439 31 A N 1.328 124.050 122.820 -0.164 0.000 1.897 31 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 31 A C 1.663 179.208 177.584 -0.065 0.000 1.181 31 A CA 1.781 53.755 52.037 -0.105 0.000 0.620 31 A CB -0.529 18.419 19.000 -0.086 0.000 0.821 31 A HN 0.385 nan 8.150 nan 0.000 0.443 32 D N -0.210 120.158 120.400 -0.054 0.000 2.104 32 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 32 D C 1.882 178.173 176.300 -0.016 0.000 0.994 32 D CA 1.638 55.620 54.000 -0.030 0.000 0.830 32 D CB -0.269 40.517 40.800 -0.024 0.000 0.959 32 D HN 0.588 nan 8.370 nan 0.000 0.452 33 K N 1.075 121.470 120.400 -0.007 0.000 2.032 33 K HA -0.167 4.153 4.320 -0.002 0.000 0.209 33 K C 1.895 178.502 176.600 0.012 0.000 1.048 33 K CA 1.272 57.570 56.287 0.018 0.000 0.927 33 K CB 0.103 32.642 32.500 0.065 0.000 0.712 33 K HN -0.010 nan 8.250 nan 0.000 0.441 34 K N 0.250 120.648 120.400 -0.004 0.000 2.097 34 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 34 K C 2.134 178.728 176.600 -0.011 0.000 1.049 34 K CA 1.670 57.953 56.287 -0.007 0.000 0.933 34 K CB -0.080 32.403 32.500 -0.029 0.000 0.717 34 K HN 0.282 nan 8.250 nan 0.000 0.442 35 S N -0.581 115.109 115.700 -0.017 0.000 2.558 35 S HA 0.097 4.567 4.470 -0.002 0.000 0.217 35 S C 1.326 175.921 174.600 -0.008 0.000 0.975 35 S CA 0.402 58.593 58.200 -0.015 0.000 0.912 35 S CB 0.317 63.505 63.200 -0.020 0.000 0.776 35 S HN 0.425 nan 8.310 nan 0.000 0.526 36 G N 1.700 110.497 108.800 -0.004 0.000 2.147 36 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.244 36 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.244 36 G C 0.263 175.163 174.900 -0.001 0.000 1.005 36 G CA 0.340 45.440 45.100 0.000 0.000 0.713 36 G HN 0.483 nan 8.290 nan 0.000 0.515 37 K N 0.455 120.853 120.400 -0.004 0.000 2.593 37 K HA 0.254 4.573 4.320 -0.002 0.000 0.208 37 K C 0.452 177.050 176.600 -0.003 0.000 1.051 37 K CA -0.300 55.984 56.287 -0.004 0.000 1.111 37 K CB 0.664 33.159 32.500 -0.008 0.000 0.849 37 K HN 0.738 nan 8.250 nan 0.000 0.479 38 E N 2.196 122.396 120.200 0.001 0.000 2.366 38 E HA -0.038 4.311 4.350 -0.002 0.000 0.266 38 E C -0.747 175.857 176.600 0.006 0.000 1.015 38 E CA 0.070 56.471 56.400 0.002 0.000 0.906 38 E CB 0.531 30.236 29.700 0.009 0.000 0.979 38 E HN 0.113 nan 8.360 nan 0.000 0.443 39 E N 3.795 123.997 120.200 0.004 0.000 2.092 39 E HA 0.344 4.693 4.350 -0.002 0.000 0.271 39 E C -1.206 175.401 176.600 0.012 0.000 0.919 39 E CA -0.841 55.564 56.400 0.008 0.000 0.760 39 E CB 1.021 30.724 29.700 0.005 0.000 1.106 39 E HN 0.645 nan 8.360 nan 0.000 0.408 40 A N 4.498 127.330 122.820 0.019 0.000 2.492 40 A HA 0.079 4.398 4.320 -0.002 0.000 0.254 40 A C 0.388 177.990 177.584 0.030 0.000 1.091 40 A CA 0.003 52.056 52.037 0.026 0.000 0.768 40 A CB 0.353 19.375 19.000 0.037 0.000 1.028 40 A HN 0.618 nan 8.150 nan 0.000 0.498 41 K N 1.451 121.870 120.400 0.031 0.000 2.373 41 K HA 0.329 4.648 4.320 -0.002 0.000 0.200 41 K C 0.403 177.040 176.600 0.061 0.000 1.054 41 K CA 0.561 56.873 56.287 0.042 0.000 1.065 41 K CB 0.403 32.924 32.500 0.034 0.000 0.886 41 K HN 0.655 nan 8.250 nan 0.000 0.546 42 L N 1.004 122.264 121.223 0.062 0.000 3.110 42 L HA 0.252 4.591 4.340 -0.002 0.000 0.266 42 L C -0.331 176.592 176.870 0.088 0.000 1.257 42 L CA -0.294 54.597 54.840 0.084 0.000 1.038 42 L CB 0.453 42.559 42.059 0.079 0.000 1.395 42 L HN -0.124 nan 8.230 nan 0.000 0.566 43 T N 0.921 115.521 114.554 0.076 0.000 2.908 43 T HA 0.221 4.570 4.350 -0.002 0.000 0.301 43 T C 1.335 176.083 174.700 0.079 0.000 1.019 43 T CA 1.197 63.342 62.100 0.075 0.000 1.152 43 T CB 0.927 69.831 68.868 0.060 0.000 0.966 43 T HN 0.672 nan 8.240 nan 0.000 0.540 44 G N 2.554 111.404 108.800 0.083 0.000 2.205 44 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.261 44 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.261 44 G C 0.184 175.138 174.900 0.089 0.000 0.980 44 G CA -0.234 44.913 45.100 0.078 0.000 0.632 44 G HN 0.595 nan 8.290 nan 0.000 0.533 45 K N 1.115 121.581 120.400 0.110 0.000 2.218 45 K HA 0.373 4.692 4.320 -0.002 0.000 0.276 45 K C -0.173 176.520 176.600 0.155 0.000 1.022 45 K CA -0.390 55.975 56.287 0.132 0.000 0.946 45 K CB 0.644 33.236 32.500 0.153 0.000 1.000 45 K HN 0.264 nan 8.250 nan 0.000 0.468 46 N N 2.850 121.651 118.700 0.168 0.000 2.392 46 N HA 0.410 5.149 4.740 -0.002 0.000 0.283 46 N C -0.423 175.336 175.510 0.416 0.000 1.003 46 N CA -0.416 52.777 53.050 0.238 0.000 0.892 46 N CB 1.523 40.065 38.487 0.090 0.000 1.193 46 N HN 0.379 nan 8.380 nan 0.000 0.487 47 I N 1.155 121.976 120.570 0.418 0.000 2.465 47 I HA 0.444 4.613 4.170 -0.002 0.000 0.291 47 I C -0.008 176.155 176.117 0.076 0.000 1.014 47 I CA -0.990 60.507 61.300 0.327 0.000 1.093 47 I CB 1.878 40.087 38.000 0.348 0.000 1.267 47 I HN 0.393 nan 8.210 nan 0.000 0.431 48 A N 7.650 130.270 122.820 -0.333 0.000 2.301 48 A HA 0.743 5.062 4.320 -0.002 0.000 0.298 48 A C -0.630 176.802 177.584 -0.253 0.000 1.185 48 A CA -0.382 51.273 52.037 -0.636 0.000 0.830 48 A CB 0.383 18.721 19.000 -1.103 0.000 1.112 48 A HN 0.704 nan 8.150 nan 0.000 0.508 49 L N 4.341 125.486 121.223 -0.129 0.000 2.337 49 L HA 0.381 4.720 4.340 -0.002 0.000 0.269 49 L C -0.775 176.052 176.870 -0.071 0.000 1.018 49 L CA -0.080 54.725 54.840 -0.058 0.000 0.876 49 L CB 0.695 42.910 42.059 0.260 0.000 1.236 49 L HN 0.591 nan 8.230 nan 0.000 0.436 50 I N 2.892 123.307 120.570 -0.258 0.000 2.325 50 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 50 I C -0.664 175.169 176.117 -0.472 0.000 1.019 50 I CA 0.071 61.239 61.300 -0.220 0.000 1.302 50 I CB 0.714 38.678 38.000 -0.060 0.000 1.401 50 I HN 0.352 nan 8.210 nan 0.000 0.485 51 F N 4.916 124.749 119.950 -0.195 0.000 2.500 51 F HA 0.311 4.837 4.527 -0.001 0.000 0.349 51 F C 1.037 176.747 175.800 -0.151 0.000 1.127 51 F CA -0.444 57.453 58.000 -0.173 0.000 0.998 51 F CB 1.404 40.426 39.000 0.037 0.000 1.237 51 F HN 0.475 nan 8.300 nan 0.000 0.439 52 E N 2.229 122.372 120.200 -0.095 0.000 2.474 52 E HA 0.121 4.470 4.350 -0.002 0.000 0.195 52 E C -0.017 176.598 176.600 0.027 0.000 1.039 52 E CA 0.271 56.685 56.400 0.023 0.000 0.881 52 E CB 0.676 30.421 29.700 0.076 0.000 0.970 52 E HN 0.526 nan 8.360 nan 0.000 0.486 53 K N 0.653 121.047 120.400 -0.010 0.000 2.444 53 K HA 0.236 4.555 4.320 -0.002 0.000 0.252 53 K C -0.955 175.711 176.600 0.111 0.000 0.993 53 K CA -0.894 55.393 56.287 -0.000 0.000 0.847 53 K CB 1.746 34.155 32.500 -0.153 0.000 1.340 53 K HN -0.159 nan 8.250 nan 0.000 0.446 54 D N 0.702 121.147 120.400 0.076 0.000 2.368 54 D HA 0.184 4.823 4.640 -0.002 0.000 0.240 54 D C -0.481 175.840 176.300 0.035 0.000 1.169 54 D CA 0.519 54.551 54.000 0.053 0.000 0.906 54 D CB 1.389 42.214 40.800 0.042 0.000 1.187 54 D HN 0.286 nan 8.370 nan 0.000 0.435 55 S N -0.791 114.871 115.700 -0.063 0.000 2.560 55 S HA 0.324 4.793 4.470 -0.002 0.000 0.283 55 S C -0.011 174.498 174.600 -0.152 0.000 1.141 55 S CA -0.570 57.581 58.200 -0.082 0.000 0.902 55 S CB 1.283 64.442 63.200 -0.069 0.000 1.104 55 S HN 0.319 nan 8.310 nan 0.000 0.454 56 T N 3.916 118.434 114.554 -0.060 0.000 3.286 56 T HA 0.211 4.560 4.350 -0.002 0.000 0.237 56 T C 1.777 176.466 174.700 -0.019 0.000 0.969 56 T CA 0.149 62.213 62.100 -0.060 0.000 1.298 56 T CB -0.266 68.591 68.868 -0.018 0.000 1.053 56 T HN 0.541 nan 8.240 nan 0.000 0.402 57 R N 1.021 121.544 120.500 0.039 0.000 2.080 57 R HA -0.059 4.280 4.340 -0.002 0.000 0.236 57 R C 2.645 179.006 176.300 0.102 0.000 1.137 57 R CA 2.052 58.190 56.100 0.062 0.000 0.943 57 R CB -0.709 29.643 30.300 0.086 0.000 0.846 57 R HN 0.282 nan 8.270 nan 0.000 0.431 58 T N 0.410 115.082 114.554 0.196 0.000 2.737 58 T HA -0.163 4.186 4.350 -0.002 0.000 0.265 58 T C 1.714 176.681 174.700 0.444 0.000 1.038 58 T CA 1.592 63.909 62.100 0.361 0.000 1.144 58 T CB -0.229 68.932 68.868 0.488 0.000 0.866 58 T HN 0.180 nan 8.240 nan 0.000 0.434 59 R N 1.053 121.685 120.500 0.220 0.000 2.080 59 R HA -0.071 4.268 4.340 -0.002 0.000 0.236 59 R C 2.397 178.727 176.300 0.050 0.000 1.137 59 R CA 1.985 58.078 56.100 -0.012 0.000 0.943 59 R CB -1.295 28.653 30.300 -0.586 0.000 0.846 59 R HN 0.410 nan 8.270 nan 0.000 0.431 60 C N -0.037 119.256 119.300 -0.013 0.000 2.435 60 C HA 0.071 4.530 4.460 -0.002 0.000 0.279 60 C C 2.774 177.752 174.990 -0.020 0.000 1.321 60 C CA 1.042 60.047 59.018 -0.022 0.000 1.752 60 C CB -0.912 26.807 27.740 -0.035 0.000 1.959 60 C HN 0.596 nan 8.230 nan 0.000 0.500 61 S N 0.710 116.404 115.700 -0.010 0.000 2.356 61 S HA -0.108 4.361 4.470 -0.002 0.000 0.223 61 S C 1.462 175.943 174.600 -0.198 0.000 1.032 61 S CA 1.462 59.583 58.200 -0.131 0.000 1.005 61 S CB -0.430 62.670 63.200 -0.166 0.000 0.867 61 S HN 0.579 nan 8.310 nan 0.000 0.449 62 F N 2.039 121.953 119.950 -0.061 0.000 2.171 62 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 62 F C 2.537 178.232 175.800 -0.174 0.000 1.090 62 F CA 1.028 58.976 58.000 -0.087 0.000 1.293 62 F CB -0.304 38.719 39.000 0.038 0.000 1.013 62 F HN 0.218 nan 8.300 nan 0.000 0.486 63 E N -0.178 120.004 120.200 -0.031 0.000 2.015 63 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 63 E C 2.467 178.754 176.600 -0.521 0.000 0.991 63 E CA 1.559 57.745 56.400 -0.357 0.000 0.802 63 E CB -0.691 28.901 29.700 -0.180 0.000 0.759 63 E HN 0.188 nan 8.360 nan 0.000 0.447 64 V N 1.802 121.611 119.914 -0.176 0.000 2.295 64 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 64 V C 2.464 178.498 176.094 -0.100 0.000 1.049 64 V CA 1.900 64.174 62.300 -0.045 0.000 1.024 64 V CB -0.848 30.960 31.823 -0.026 0.000 0.648 64 V HN 0.290 nan 8.190 nan 0.000 0.447 65 A N 0.018 122.731 122.820 -0.179 0.000 1.883 65 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 65 A C 2.441 179.938 177.584 -0.144 0.000 1.186 65 A CA 2.473 54.396 52.037 -0.189 0.000 0.624 65 A CB -0.925 17.889 19.000 -0.311 0.000 0.822 65 A HN 0.599 nan 8.150 nan 0.000 0.444 66 A N -1.225 121.485 122.820 -0.182 0.000 1.877 66 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 66 A C 2.101 179.673 177.584 -0.021 0.000 1.186 66 A CA 1.721 53.687 52.037 -0.119 0.000 0.620 66 A CB -0.882 18.024 19.000 -0.157 0.000 0.822 66 A HN 0.564 nan 8.150 nan 0.000 0.443 67 Y N 0.686 121.005 120.300 0.031 0.000 2.128 67 Y HA -0.194 4.355 4.550 -0.001 0.000 0.284 67 Y C 2.287 178.195 175.900 0.013 0.000 1.154 67 Y CA 1.047 59.163 58.100 0.027 0.000 1.149 67 Y CB -1.016 37.456 38.460 0.021 0.000 0.976 67 Y HN 0.315 nan 8.280 nan 0.000 0.505 68 D N -0.489 119.999 120.400 0.147 0.000 2.182 68 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 68 D C 1.647 177.980 176.300 0.054 0.000 0.986 68 D CA 1.133 55.179 54.000 0.077 0.000 0.847 68 D CB -0.169 40.651 40.800 0.032 0.000 0.942 68 D HN 0.346 nan 8.370 nan 0.000 0.467 69 Q N -0.716 119.109 119.800 0.043 0.000 2.320 69 Q HA 0.203 4.542 4.340 -0.002 0.000 0.201 69 Q C 1.096 177.133 176.000 0.062 0.000 0.910 69 Q CA 0.396 56.219 55.803 0.034 0.000 0.946 69 Q CB 0.845 29.584 28.738 0.002 0.000 1.062 69 Q HN 0.342 nan 8.270 nan 0.000 0.503 70 G N 0.461 109.315 108.800 0.091 0.000 2.148 70 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.254 70 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.254 70 G C 0.340 175.313 174.900 0.121 0.000 0.981 70 G CA 0.330 45.491 45.100 0.101 0.000 0.670 70 G HN 0.578 nan 8.290 nan 0.000 0.528 71 A N -0.600 122.300 122.820 0.134 0.000 2.248 71 A HA 0.950 5.269 4.320 -0.002 0.000 0.316 71 A C 0.467 178.173 177.584 0.204 0.000 1.101 71 A CA -0.429 51.696 52.037 0.146 0.000 0.875 71 A CB 0.893 19.968 19.000 0.125 0.000 1.207 71 A HN 0.329 nan 8.150 nan 0.000 0.504 72 R N -0.886 119.737 120.500 0.206 0.000 2.807 72 R HA 0.630 4.970 4.340 -0.002 0.000 0.276 72 R C -0.937 175.504 176.300 0.236 0.000 0.979 72 R CA -0.541 55.718 56.100 0.266 0.000 0.928 72 R CB 1.385 31.823 30.300 0.230 0.000 1.191 72 R HN 0.954 nan 8.270 nan 0.000 0.471 73 V N -2.040 118.022 119.914 0.248 0.000 2.914 73 V HA 0.771 4.891 4.120 -0.002 0.000 0.314 73 V C -0.463 175.781 176.094 0.250 0.000 1.084 73 V CA -0.577 61.850 62.300 0.212 0.000 0.963 73 V CB 2.403 34.288 31.823 0.103 0.000 1.025 73 V HN 0.648 nan 8.190 nan 0.000 0.432 74 T N 3.659 118.345 114.554 0.219 0.000 2.833 74 T HA 0.424 4.773 4.350 -0.002 0.000 0.297 74 T C -1.188 173.613 174.700 0.168 0.000 1.015 74 T CA -0.042 62.179 62.100 0.203 0.000 0.963 74 T CB 0.659 69.656 68.868 0.215 0.000 0.955 74 T HN 0.828 nan 8.240 nan 0.000 0.449 75 Y N 4.818 125.175 120.300 0.094 0.000 2.404 75 Y HA 0.540 5.089 4.550 -0.001 0.000 0.344 75 Y C -0.912 175.043 175.900 0.092 0.000 0.995 75 Y CA -1.345 56.818 58.100 0.105 0.000 1.201 75 Y CB 0.285 38.794 38.460 0.081 0.000 1.151 75 Y HN 0.535 nan 8.280 nan 0.000 0.517 76 L N 8.002 128.982 121.223 -0.405 0.000 2.356 76 L HA 0.483 4.822 4.340 -0.002 0.000 0.264 76 L C 0.823 177.344 176.870 -0.581 0.000 1.029 76 L CA -0.637 53.970 54.840 -0.387 0.000 0.897 76 L CB 0.671 42.626 42.059 -0.174 0.000 1.256 76 L HN 0.885 nan 8.230 nan 0.000 0.444 77 G N 1.963 110.213 108.800 -0.918 0.000 2.621 77 G HA2 0.256 4.215 3.960 -0.002 0.000 0.271 77 G HA3 0.256 4.215 3.960 -0.002 0.000 0.271 77 G C -1.718 173.111 174.900 -0.119 0.000 1.236 77 G CA -0.978 43.770 45.100 -0.587 0.000 0.958 77 G HN 0.381 nan 8.290 nan 0.000 0.512 78 P HA -0.054 nan 4.420 nan 0.000 0.218 78 P C 0.683 178.025 177.300 0.070 0.000 1.146 78 P CA 1.512 64.661 63.100 0.081 0.000 0.820 78 P CB 0.134 31.898 31.700 0.107 0.000 0.778 79 S N -4.107 111.617 115.700 0.041 0.000 2.599 79 S HA 0.668 5.137 4.470 -0.002 0.000 0.294 79 S C 0.852 175.469 174.600 0.028 0.000 1.094 79 S CA -0.158 58.065 58.200 0.038 0.000 0.931 79 S CB 1.922 65.140 63.200 0.029 0.000 1.093 79 S HN 0.252 nan 8.310 nan 0.000 0.488 80 G N 0.739 109.566 108.800 0.046 0.000 2.313 80 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 80 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 80 G C 0.353 175.282 174.900 0.049 0.000 1.023 80 G CA 0.486 45.609 45.100 0.039 0.000 0.626 80 G HN 1.833 nan 8.290 nan 0.000 0.503 81 S N -0.845 114.891 115.700 0.061 0.000 2.753 81 S HA 0.697 5.166 4.470 -0.002 0.000 0.302 81 S C 0.882 175.523 174.600 0.068 0.000 1.104 81 S CA 0.314 58.539 58.200 0.042 0.000 0.968 81 S CB 1.437 64.634 63.200 -0.005 0.000 1.278 81 S HN 0.121 nan 8.310 nan 0.000 0.549 82 Q N -0.211 119.560 119.800 -0.049 0.000 2.384 82 Q HA 0.348 4.687 4.340 -0.002 0.000 0.207 82 Q C 0.143 175.831 176.000 -0.519 0.000 0.904 82 Q CA 0.016 55.689 55.803 -0.216 0.000 0.933 82 Q CB -0.388 28.274 28.738 -0.127 0.000 1.077 82 Q HN 0.679 nan 8.270 nan 0.000 0.522 83 I N 1.377 121.781 120.570 -0.277 0.000 2.906 83 I HA -0.127 4.042 4.170 -0.002 0.000 0.301 83 I C 1.470 177.460 176.117 -0.212 0.000 1.221 83 I CA 1.304 62.490 61.300 -0.189 0.000 1.435 83 I CB -0.168 37.811 38.000 -0.034 0.000 1.345 83 I HN 0.381 nan 8.210 nan 0.000 0.558 84 G N 5.002 113.723 108.800 -0.131 0.000 3.586 84 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.212 84 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.212 84 G C 0.952 175.838 174.900 -0.024 0.000 1.411 84 G CA 0.321 45.417 45.100 -0.005 0.000 0.898 84 G HN 0.759 nan 8.290 nan 0.000 0.575 85 H N 0.706 119.776 119.070 0.001 0.000 2.273 85 H HA 0.272 4.828 4.556 -0.001 0.000 0.311 85 H C 2.267 177.588 175.328 -0.011 0.000 1.057 85 H CA 1.231 57.275 56.048 -0.008 0.000 1.360 85 H CB -0.647 29.113 29.762 -0.003 0.000 1.414 85 H HN 0.458 nan 8.280 nan 0.000 0.516 86 K N 0.948 121.253 120.400 -0.158 0.000 2.432 86 K HA 0.001 4.321 4.320 -0.002 0.000 0.196 86 K C 0.147 176.682 176.600 -0.109 0.000 1.038 86 K CA 0.264 56.509 56.287 -0.070 0.000 0.986 86 K CB 0.503 32.992 32.500 -0.020 0.000 0.782 86 K HN 0.370 nan 8.250 nan 0.000 0.485 87 E N 0.088 120.187 120.200 -0.168 0.000 2.343 87 E HA 0.083 4.433 4.350 -0.002 0.000 0.278 87 E C -1.232 175.295 176.600 -0.121 0.000 0.910 87 E CA -0.587 55.738 56.400 -0.126 0.000 0.757 87 E CB 1.584 31.210 29.700 -0.122 0.000 1.218 87 E HN 0.104 nan 8.360 nan 0.000 0.435 88 S N 3.289 118.925 115.700 -0.106 0.000 2.579 88 S HA 0.108 4.578 4.470 -0.002 0.000 0.275 88 S C 1.422 175.945 174.600 -0.127 0.000 1.345 88 S CA -0.361 57.772 58.200 -0.113 0.000 1.031 88 S CB 0.438 63.564 63.200 -0.123 0.000 0.892 88 S HN 0.590 nan 8.310 nan 0.000 0.529 89 I N 1.313 121.806 120.570 -0.129 0.000 2.286 89 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 89 I C 2.697 178.715 176.117 -0.164 0.000 1.115 89 I CA 1.441 62.657 61.300 -0.141 0.000 1.392 89 I CB -0.462 37.449 38.000 -0.148 0.000 1.065 89 I HN 0.768 nan 8.210 nan 0.000 0.418 90 K N 0.925 121.187 120.400 -0.231 0.000 2.063 90 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 90 K C 1.673 178.105 176.600 -0.279 0.000 1.048 90 K CA 1.976 58.019 56.287 -0.405 0.000 0.928 90 K CB -0.015 32.131 32.500 -0.590 0.000 0.713 90 K HN 0.245 nan 8.250 nan 0.000 0.442 91 D N -0.484 119.797 120.400 -0.199 0.000 2.097 91 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 91 D C 1.825 178.069 176.300 -0.092 0.000 0.984 91 D CA 1.311 55.231 54.000 -0.132 0.000 0.826 91 D CB -0.511 40.223 40.800 -0.110 0.000 0.973 91 D HN 0.175 nan 8.370 nan 0.000 0.460 92 T N 0.759 115.256 114.554 -0.095 0.000 2.720 92 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 92 T C 1.970 176.637 174.700 -0.056 0.000 1.037 92 T CA 1.596 63.653 62.100 -0.072 0.000 1.144 92 T CB -0.324 68.494 68.868 -0.083 0.000 0.864 92 T HN 0.198 nan 8.240 nan 0.000 0.444 93 A N 1.774 124.554 122.820 -0.066 0.000 1.877 93 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 93 A C 2.366 179.951 177.584 0.001 0.000 1.186 93 A CA 1.500 53.515 52.037 -0.036 0.000 0.620 93 A CB -0.499 18.501 19.000 0.001 0.000 0.822 93 A HN 0.435 nan 8.150 nan 0.000 0.443 94 R N -0.795 119.708 120.500 0.004 0.000 2.148 94 R HA -0.022 4.317 4.340 -0.002 0.000 0.227 94 R C 1.943 178.252 176.300 0.015 0.000 1.103 94 R CA 1.175 57.288 56.100 0.022 0.000 0.983 94 R CB -0.377 29.932 30.300 0.015 0.000 0.874 94 R HN 0.419 nan 8.270 nan 0.000 0.451 95 V N 1.234 121.152 119.914 0.006 0.000 2.283 95 V HA -0.180 3.939 4.120 -0.002 0.000 0.243 95 V C 2.260 178.390 176.094 0.061 0.000 1.039 95 V CA 1.486 63.799 62.300 0.022 0.000 1.016 95 V CB -0.364 31.466 31.823 0.012 0.000 0.650 95 V HN 0.253 nan 8.190 nan 0.000 0.449 96 L N 0.637 121.904 121.223 0.074 0.000 2.079 96 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 96 L C 2.566 179.537 176.870 0.169 0.000 1.081 96 L CA 1.727 56.668 54.840 0.168 0.000 0.752 96 L CB -1.116 40.972 42.059 0.049 0.000 0.896 96 L HN 0.509 nan 8.230 nan 0.000 0.433 97 G N -0.606 108.235 108.800 0.069 0.000 2.498 97 G HA2 -0.189 3.771 3.960 -0.002 0.000 0.219 97 G HA3 -0.189 3.771 3.960 -0.002 0.000 0.219 97 G C 1.635 176.557 174.900 0.036 0.000 1.119 97 G CA 0.113 45.238 45.100 0.041 0.000 0.766 97 G HN 0.178 nan 8.290 nan 0.000 0.552 98 R N -0.601 119.922 120.500 0.037 0.000 2.310 98 R HA 0.332 4.671 4.340 -0.002 0.000 0.202 98 R C 1.639 177.930 176.300 -0.015 0.000 0.933 98 R CA 0.250 56.357 56.100 0.013 0.000 1.054 98 R CB 0.013 30.320 30.300 0.011 0.000 0.985 98 R HN 0.449 nan 8.270 nan 0.000 0.489 99 M N -2.068 117.519 119.600 -0.021 0.000 2.260 99 M HA 0.190 4.669 4.480 -0.002 0.000 0.295 99 M C -0.488 175.592 176.300 -0.366 0.000 1.042 99 M CA 0.281 55.469 55.300 -0.186 0.000 1.116 99 M CB 0.856 33.307 32.600 -0.248 0.000 1.796 99 M HN -0.170 nan 8.290 nan 0.000 0.617 100 Y N 0.454 120.752 120.300 -0.003 0.000 2.528 100 Y HA 0.263 4.811 4.550 -0.002 0.000 0.335 100 Y C 0.859 176.747 175.900 -0.020 0.000 1.093 100 Y CA -0.836 57.265 58.100 0.001 0.000 1.134 100 Y CB 0.890 39.346 38.460 -0.006 0.000 1.253 100 Y HN -0.036 nan 8.280 nan 0.000 0.478 101 D N 0.435 120.935 120.400 0.166 0.000 2.327 101 D HA 0.179 4.819 4.640 -0.002 0.000 0.205 101 D C 0.475 176.777 176.300 0.003 0.000 0.989 101 D CA 0.715 54.759 54.000 0.074 0.000 0.873 101 D CB 0.724 41.595 40.800 0.118 0.000 0.955 101 D HN 0.682 nan 8.370 nan 0.000 0.515 102 G N 0.140 108.957 108.800 0.028 0.000 2.698 102 G HA2 0.594 4.553 3.960 -0.002 0.000 0.293 102 G HA3 0.594 4.553 3.960 -0.002 0.000 0.293 102 G C -1.594 173.118 174.900 -0.314 0.000 1.437 102 G CA -0.615 44.310 45.100 -0.291 0.000 0.852 102 G HN -0.009 nan 8.290 nan 0.000 0.499 103 I N 0.922 121.107 120.570 -0.642 0.000 2.534 103 I HA 0.340 4.509 4.170 -0.002 0.000 0.288 103 I C -0.556 175.373 176.117 -0.313 0.000 1.077 103 I CA -0.781 60.297 61.300 -0.372 0.000 1.051 103 I CB 2.399 40.223 38.000 -0.293 0.000 1.234 103 I HN 0.355 nan 8.210 nan 0.000 0.425 104 Q N 5.936 125.646 119.800 -0.150 0.000 2.245 104 Q HA 0.378 4.717 4.340 -0.002 0.000 0.256 104 Q C -2.105 173.733 176.000 -0.270 0.000 0.942 104 Q CA -0.509 55.169 55.803 -0.207 0.000 0.896 104 Q CB 2.511 30.779 28.738 -0.782 0.000 1.272 104 Q HN 0.632 nan 8.270 nan 0.000 0.442 105 Y N 3.135 123.232 120.300 -0.338 0.000 2.386 105 Y HA 0.469 5.018 4.550 -0.000 0.000 0.334 105 Y C -1.471 174.223 175.900 -0.344 0.000 1.002 105 Y CA -0.790 57.102 58.100 -0.345 0.000 1.068 105 Y CB 1.383 39.714 38.460 -0.215 0.000 1.203 105 Y HN 0.700 nan 8.280 nan 0.000 0.443 106 R N 4.662 124.428 120.500 -1.224 0.000 2.480 106 R HA 0.820 5.159 4.340 -0.002 0.000 0.306 106 R C -0.815 174.781 176.300 -1.174 0.000 0.958 106 R CA -0.111 55.436 56.100 -0.921 0.000 0.861 106 R CB 1.452 31.367 30.300 -0.642 0.000 1.171 106 R HN 0.968 nan 8.270 nan 0.000 0.445 107 G N 2.167 110.479 108.800 -0.813 0.000 2.637 107 G HA2 0.081 4.040 3.960 -0.002 0.000 0.112 107 G HA3 0.081 4.040 3.960 -0.002 0.000 0.112 107 G C -1.278 173.285 174.900 -0.563 0.000 1.181 107 G CA -0.329 44.368 45.100 -0.672 0.000 1.150 107 G HN 0.439 nan 8.290 nan 0.000 0.561 108 Y N 0.746 121.132 120.300 0.143 0.000 3.115 108 Y HA 0.536 5.085 4.550 -0.002 0.000 0.252 108 Y C 2.021 177.985 175.900 0.107 0.000 0.907 108 Y CA 0.438 58.599 58.100 0.102 0.000 1.261 108 Y CB -0.673 37.838 38.460 0.086 0.000 1.128 108 Y HN 0.611 nan 8.280 nan 0.000 0.541 109 G N 0.423 109.391 108.800 0.279 0.000 2.353 109 G HA2 0.026 3.985 3.960 -0.002 0.000 0.239 109 G HA3 0.026 3.985 3.960 -0.002 0.000 0.239 109 G C 0.547 175.523 174.900 0.127 0.000 1.295 109 G CA -0.208 44.984 45.100 0.154 0.000 0.884 109 G HN 0.470 nan 8.290 nan 0.000 0.537 110 Q N 0.845 120.714 119.800 0.114 0.000 2.234 110 Q HA -0.184 4.155 4.340 -0.002 0.000 0.206 110 Q C 2.439 178.467 176.000 0.047 0.000 0.980 110 Q CA 2.221 58.095 55.803 0.119 0.000 0.869 110 Q CB -0.022 28.827 28.738 0.186 0.000 0.912 110 Q HN 0.827 nan 8.270 nan 0.000 0.436 111 E N 0.009 120.229 120.200 0.034 0.000 2.204 111 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 111 E C 1.606 178.173 176.600 -0.054 0.000 0.990 111 E CA 1.015 57.412 56.400 -0.005 0.000 0.821 111 E CB -0.320 29.384 29.700 0.006 0.000 0.750 111 E HN 0.429 nan 8.360 nan 0.000 0.477 112 I N 1.509 122.038 120.570 -0.070 0.000 2.163 112 I HA -0.171 3.998 4.170 -0.002 0.000 0.240 112 I C 2.701 178.603 176.117 -0.359 0.000 1.081 112 I CA 0.717 61.897 61.300 -0.200 0.000 1.353 112 I CB -1.363 36.502 38.000 -0.224 0.000 1.054 112 I HN 0.050 nan 8.210 nan 0.000 0.407 113 V N 1.064 120.780 119.914 -0.330 0.000 2.626 113 V HA -0.186 3.933 4.120 -0.002 0.000 0.252 113 V C 2.564 178.525 176.094 -0.222 0.000 1.067 113 V CA 1.599 63.707 62.300 -0.320 0.000 1.081 113 V CB -0.317 31.469 31.823 -0.061 0.000 0.686 113 V HN 0.359 nan 8.190 nan 0.000 0.468 114 E N -0.357 119.753 120.200 -0.150 0.000 2.072 114 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 114 E C 2.229 178.747 176.600 -0.138 0.000 0.982 114 E CA 1.736 58.054 56.400 -0.137 0.000 0.803 114 E CB -0.588 29.063 29.700 -0.081 0.000 0.755 114 E HN 0.593 nan 8.360 nan 0.000 0.453 115 T N 2.200 116.693 114.554 -0.101 0.000 2.777 115 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 115 T C 1.946 176.642 174.700 -0.007 0.000 1.040 115 T CA 0.814 62.909 62.100 -0.008 0.000 1.141 115 T CB -0.283 68.579 68.868 -0.010 0.000 0.868 115 T HN 0.019 nan 8.240 nan 0.000 0.444 116 L N 1.586 122.717 121.223 -0.154 0.000 2.012 116 L HA 0.024 4.363 4.340 -0.002 0.000 0.210 116 L C 2.601 179.347 176.870 -0.206 0.000 1.073 116 L CA 1.959 56.688 54.840 -0.184 0.000 0.748 116 L CB -1.013 40.853 42.059 -0.321 0.000 0.891 116 L HN 0.227 nan 8.230 nan 0.000 0.431 117 A N -1.020 121.602 122.820 -0.330 0.000 1.933 117 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 117 A C 2.229 179.580 177.584 -0.388 0.000 1.175 117 A CA 1.635 53.308 52.037 -0.606 0.000 0.628 117 A CB -0.658 17.852 19.000 -0.815 0.000 0.814 117 A HN 0.556 nan 8.150 nan 0.000 0.444 118 E N -0.907 119.135 120.200 -0.263 0.000 2.051 118 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 118 E C 1.192 177.527 176.600 -0.442 0.000 0.991 118 E CA 1.705 57.901 56.400 -0.339 0.000 0.799 118 E CB -0.340 29.128 29.700 -0.386 0.000 0.748 118 E HN 0.737 nan 8.360 nan 0.000 0.449 119 Y N -1.233 119.006 120.300 -0.102 0.000 2.458 119 Y HA 0.436 4.983 4.550 -0.003 0.000 0.256 119 Y C 1.700 177.558 175.900 -0.070 0.000 1.159 119 Y CA 0.253 58.308 58.100 -0.075 0.000 1.261 119 Y CB 0.252 38.667 38.460 -0.076 0.000 1.119 119 Y HN 0.134 nan 8.280 nan 0.000 0.524 120 A N -0.507 122.324 122.820 0.019 0.000 1.929 120 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 120 A C 1.791 179.371 177.584 -0.007 0.000 1.176 120 A CA 1.284 53.314 52.037 -0.011 0.000 0.628 120 A CB -0.525 18.427 19.000 -0.080 0.000 0.816 120 A HN 0.266 nan 8.150 nan 0.000 0.444 121 S N -2.640 113.059 115.700 -0.002 0.000 3.228 121 S HA -0.167 4.302 4.470 -0.002 0.000 0.282 121 S C 0.152 174.720 174.600 -0.053 0.000 1.286 121 S CA 0.840 59.036 58.200 -0.007 0.000 1.066 121 S CB -2.702 60.498 63.200 0.001 0.000 1.277 121 S HN 1.860 nan 8.310 nan 0.000 0.661 122 V N -3.314 116.554 119.914 -0.077 0.000 3.078 122 V HA 0.857 4.976 4.120 -0.002 0.000 0.311 122 V C -2.999 172.982 176.094 -0.189 0.000 1.138 122 V CA -2.916 59.260 62.300 -0.207 0.000 1.007 122 V CB 1.505 33.220 31.823 -0.181 0.000 1.045 122 V HN -0.126 nan 8.190 nan 0.000 0.432 123 P HA 0.272 nan 4.420 nan 0.000 0.265 123 P C -0.753 176.195 177.300 -0.588 0.000 1.193 123 P CA 0.221 63.126 63.100 -0.325 0.000 0.765 123 P CB 0.686 32.211 31.700 -0.293 0.000 0.823 124 V N 4.732 124.511 119.914 -0.225 0.000 2.495 124 V HA 0.441 4.560 4.120 -0.002 0.000 0.298 124 V C -0.565 175.364 176.094 -0.275 0.000 1.031 124 V CA -0.438 61.591 62.300 -0.451 0.000 0.871 124 V CB 1.477 33.079 31.823 -0.369 0.000 0.988 124 V HN 0.553 nan 8.190 nan 0.000 0.432 125 W N 2.499 123.896 121.300 0.161 0.000 2.656 125 W HA 0.409 5.069 4.660 -0.000 0.000 0.327 125 W C -0.089 176.540 176.519 0.184 0.000 1.041 125 W CA -1.276 56.231 57.345 0.270 0.000 1.229 125 W CB 1.411 31.078 29.460 0.346 0.000 1.397 125 W HN 0.511 nan 8.180 nan 0.000 0.479 126 N N 1.274 120.244 118.700 0.451 0.000 2.402 126 N HA 0.177 4.916 4.740 -0.002 0.000 0.252 126 N C 0.859 176.570 175.510 0.335 0.000 1.118 126 N CA 0.085 53.318 53.050 0.306 0.000 0.945 126 N CB 0.950 39.579 38.487 0.237 0.000 1.147 126 N HN 0.596 nan 8.380 nan 0.000 0.495 127 G N 2.743 111.640 108.800 0.161 0.000 3.233 127 G HA2 0.332 4.291 3.960 -0.002 0.000 0.227 127 G HA3 0.332 4.291 3.960 -0.002 0.000 0.227 127 G C 0.095 175.036 174.900 0.069 0.000 1.175 127 G CA -0.091 45.121 45.100 0.187 0.000 0.781 127 G HN 0.673 nan 8.290 nan 0.000 0.542 128 L N -0.165 121.060 121.223 0.003 0.000 5.715 128 L HA 0.090 4.430 4.340 -0.002 0.000 0.233 128 L C -0.601 176.188 176.870 -0.136 0.000 1.177 128 L CA -0.007 54.708 54.840 -0.208 0.000 0.658 128 L CB -0.453 41.249 42.059 -0.594 0.000 1.385 128 L HN 0.296 nan 8.230 nan 0.000 0.122 129 T N 0.053 114.582 114.554 -0.041 0.000 2.831 129 T HA 0.507 4.856 4.350 -0.002 0.000 0.287 129 T C 0.604 175.279 174.700 -0.042 0.000 1.070 129 T CA -0.334 61.766 62.100 -0.000 0.000 1.010 129 T CB 1.399 70.344 68.868 0.129 0.000 1.264 129 T HN 0.586 nan 8.240 nan 0.000 0.532 130 N N 0.529 119.219 118.700 -0.017 0.000 2.223 130 N HA -0.069 4.670 4.740 -0.002 0.000 0.185 130 N C 1.422 176.872 175.510 -0.100 0.000 1.016 130 N CA 1.304 54.334 53.050 -0.035 0.000 0.863 130 N CB -0.247 38.255 38.487 0.025 0.000 0.983 130 N HN 0.678 nan 8.380 nan 0.000 0.429 131 E N -1.019 119.109 120.200 -0.120 0.000 2.166 131 E HA 0.190 4.539 4.350 -0.002 0.000 0.192 131 E C -0.265 175.870 176.600 -0.775 0.000 0.967 131 E CA 0.550 56.712 56.400 -0.397 0.000 0.840 131 E CB 0.208 29.726 29.700 -0.304 0.000 0.795 131 E HN 0.163 nan 8.360 nan 0.000 0.470 132 F N -1.249 118.703 119.950 0.003 0.000 2.613 132 F HA 0.441 4.967 4.527 -0.002 0.000 0.314 132 F C -0.272 175.584 175.800 0.093 0.000 1.075 132 F CA -1.049 56.962 58.000 0.019 0.000 0.945 132 F CB 1.831 40.830 39.000 -0.002 0.000 1.310 132 F HN -0.150 nan 8.300 nan 0.000 0.467 133 H N 2.968 122.141 119.070 0.171 0.000 2.600 133 H HA 0.311 4.866 4.556 -0.002 0.000 0.224 133 H C -2.313 173.092 175.328 0.128 0.000 1.413 133 H CA -2.779 53.344 56.048 0.125 0.000 1.401 133 H CB 0.891 30.696 29.762 0.071 0.000 1.772 133 H HN 0.170 nan 8.280 nan 0.000 0.528 134 P HA -0.171 nan 4.420 nan 0.000 0.216 134 P C 1.432 178.874 177.300 0.237 0.000 1.150 134 P CA 1.789 64.954 63.100 0.110 0.000 0.837 134 P CB 0.161 31.741 31.700 -0.200 0.000 0.786 135 T N -2.826 111.925 114.554 0.329 0.000 2.867 135 T HA -0.188 4.162 4.350 -0.002 0.000 0.268 135 T C 2.123 176.764 174.700 -0.098 0.000 1.057 135 T CA 1.286 63.475 62.100 0.149 0.000 1.136 135 T CB -0.871 68.078 68.868 0.135 0.000 0.874 135 T HN 0.025 nan 8.240 nan 0.000 0.466 136 Q N 0.655 120.249 119.800 -0.343 0.000 2.050 136 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 136 Q C 2.177 178.078 176.000 -0.166 0.000 0.980 136 Q CA 1.231 56.812 55.803 -0.371 0.000 0.840 136 Q CB -0.674 27.655 28.738 -0.682 0.000 0.898 136 Q HN 0.430 nan 8.270 nan 0.000 0.424 137 L N 0.069 121.209 121.223 -0.138 0.000 2.201 137 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 137 L C 2.196 179.003 176.870 -0.103 0.000 1.105 137 L CA 1.253 56.023 54.840 -0.118 0.000 0.775 137 L CB -1.048 40.938 42.059 -0.123 0.000 0.913 137 L HN 0.386 nan 8.230 nan 0.000 0.440 138 L N -0.564 120.617 121.223 -0.071 0.000 2.017 138 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 138 L C 2.825 179.645 176.870 -0.084 0.000 1.073 138 L CA 1.270 56.061 54.840 -0.081 0.000 0.745 138 L CB -0.745 41.249 42.059 -0.109 0.000 0.894 138 L HN 0.213 nan 8.230 nan 0.000 0.432 139 A N 0.129 122.896 122.820 -0.088 0.000 1.877 139 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 139 A C 1.913 179.463 177.584 -0.056 0.000 1.186 139 A CA 2.052 54.048 52.037 -0.067 0.000 0.620 139 A CB -0.555 18.401 19.000 -0.074 0.000 0.822 139 A HN 0.387 nan 8.150 nan 0.000 0.443 140 D N 0.232 120.595 120.400 -0.062 0.000 2.097 140 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 140 D C 1.980 178.217 176.300 -0.106 0.000 0.989 140 D CA 1.198 55.158 54.000 -0.066 0.000 0.827 140 D CB -0.515 40.288 40.800 0.005 0.000 0.966 140 D HN 0.454 nan 8.370 nan 0.000 0.456 141 L N 0.155 121.311 121.223 -0.111 0.000 2.042 141 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 141 L C 2.468 179.414 176.870 0.127 0.000 1.076 141 L CA 0.533 55.323 54.840 -0.082 0.000 0.749 141 L CB -0.371 41.536 42.059 -0.255 0.000 0.893 141 L HN 0.074 nan 8.230 nan 0.000 0.432 142 L N -0.562 120.697 121.223 0.060 0.000 2.046 142 L HA -0.170 4.170 4.340 -0.002 0.000 0.208 142 L C 2.429 179.337 176.870 0.063 0.000 1.077 142 L CA 2.033 56.916 54.840 0.071 0.000 0.747 142 L CB -0.738 41.332 42.059 0.018 0.000 0.896 142 L HN 0.139 nan 8.230 nan 0.000 0.432 143 T N -0.450 114.120 114.554 0.026 0.000 2.746 143 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 143 T C 1.884 176.635 174.700 0.086 0.000 1.039 143 T CA 2.131 64.263 62.100 0.053 0.000 1.142 143 T CB -0.248 68.592 68.868 -0.046 0.000 0.866 143 T HN 0.316 nan 8.240 nan 0.000 0.444 144 M N 0.789 120.340 119.600 -0.083 0.000 2.117 144 M HA -0.108 4.371 4.480 -0.002 0.000 0.262 144 M C 2.631 179.045 176.300 0.190 0.000 1.065 144 M CA 1.537 56.744 55.300 -0.154 0.000 1.114 144 M CB -0.413 31.993 32.600 -0.324 0.000 1.361 144 M HN 0.224 nan 8.290 nan 0.000 0.408 145 Q N 0.250 120.139 119.800 0.148 0.000 2.061 145 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 145 Q C 1.900 177.927 176.000 0.044 0.000 0.984 145 Q CA 1.663 57.485 55.803 0.031 0.000 0.846 145 Q CB -0.280 28.443 28.738 -0.026 0.000 0.902 145 Q HN 0.606 nan 8.270 nan 0.000 0.421 146 E N -0.273 119.960 120.200 0.054 0.000 2.153 146 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 146 E C 1.720 178.273 176.600 -0.078 0.000 0.988 146 E CA 0.762 57.149 56.400 -0.021 0.000 0.811 146 E CB -0.035 29.645 29.700 -0.032 0.000 0.746 146 E HN 0.461 nan 8.360 nan 0.000 0.466 147 H N -0.830 118.314 119.070 0.124 0.000 2.548 147 H HA 0.180 4.735 4.556 -0.002 0.000 0.265 147 H C 0.485 175.912 175.328 0.164 0.000 0.969 147 H CA 0.575 56.730 56.048 0.177 0.000 1.155 147 H CB 0.634 30.583 29.762 0.312 0.000 1.394 147 H HN 0.049 nan 8.280 nan 0.000 0.570 148 L N 2.709 124.066 121.223 0.222 0.000 2.625 148 L HA 0.232 4.571 4.340 -0.002 0.000 0.255 148 L C -2.477 174.420 176.870 0.044 0.000 1.493 148 L CA -1.549 53.368 54.840 0.128 0.000 0.796 148 L CB 1.680 43.849 42.059 0.182 0.000 1.064 148 L HN -0.093 nan 8.230 nan 0.000 0.516 149 P HA 0.019 nan 4.420 nan 0.000 0.265 149 P C 0.981 178.257 177.300 -0.039 0.000 1.187 149 P CA 1.312 64.393 63.100 -0.031 0.000 0.766 149 P CB 1.206 32.881 31.700 -0.041 0.000 0.820 150 G N 1.962 110.727 108.800 -0.059 0.000 2.328 150 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.256 150 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.256 150 G C 0.267 175.125 174.900 -0.070 0.000 1.014 150 G CA 0.153 45.218 45.100 -0.059 0.000 0.620 150 G HN 0.606 nan 8.290 nan 0.000 0.530 151 K N 1.383 121.741 120.400 -0.070 0.000 2.270 151 K HA 0.620 4.939 4.320 -0.002 0.000 0.276 151 K C 0.673 177.178 176.600 -0.159 0.000 1.023 151 K CA 0.227 56.470 56.287 -0.072 0.000 0.955 151 K CB 1.357 33.843 32.500 -0.023 0.000 0.975 151 K HN 0.493 nan 8.250 nan 0.000 0.471 152 A N 2.076 124.816 122.820 -0.133 0.000 2.271 152 A HA 0.299 4.618 4.320 -0.002 0.000 0.288 152 A C 0.507 177.999 177.584 -0.154 0.000 1.094 152 A CA -0.383 51.534 52.037 -0.199 0.000 0.828 152 A CB 0.067 19.021 19.000 -0.076 0.000 1.091 152 A HN 0.678 nan 8.150 nan 0.000 0.493 153 F N 0.711 120.684 119.950 0.039 0.000 2.171 153 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 153 F C 2.155 177.982 175.800 0.044 0.000 1.090 153 F CA 1.996 60.023 58.000 0.044 0.000 1.293 153 F CB -0.622 38.395 39.000 0.028 0.000 1.013 153 F HN 0.720 nan 8.300 nan 0.000 0.486 154 N N 0.295 119.109 118.700 0.190 0.000 2.573 154 N HA -0.148 4.591 4.740 -0.002 0.000 0.187 154 N C 0.892 176.458 175.510 0.092 0.000 1.107 154 N CA 0.932 54.056 53.050 0.123 0.000 0.918 154 N CB -0.959 37.580 38.487 0.086 0.000 0.966 154 N HN 0.383 nan 8.380 nan 0.000 0.448 155 E N -0.687 119.564 120.200 0.085 0.000 2.479 155 E HA 0.180 4.529 4.350 -0.002 0.000 0.193 155 E C -0.048 176.604 176.600 0.087 0.000 1.049 155 E CA 0.094 56.532 56.400 0.062 0.000 0.870 155 E CB 0.121 29.841 29.700 0.032 0.000 0.944 155 E HN 0.442 nan 8.360 nan 0.000 0.492 156 M N 0.385 120.070 119.600 0.141 0.000 2.436 156 M HA 0.287 4.766 4.480 -0.002 0.000 0.331 156 M C -0.423 175.980 176.300 0.171 0.000 1.135 156 M CA -0.340 55.072 55.300 0.187 0.000 0.987 156 M CB 2.205 34.994 32.600 0.315 0.000 1.687 156 M HN -0.285 nan 8.290 nan 0.000 0.445 157 T N 3.399 118.048 114.554 0.157 0.000 2.758 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.285 157 T C -1.104 173.710 174.700 0.190 0.000 0.981 157 T CA -0.539 61.641 62.100 0.132 0.000 0.965 157 T CB 0.937 69.856 68.868 0.085 0.000 0.927 157 T HN 0.426 nan 8.240 nan 0.000 0.448 158 L N 5.347 126.672 121.223 0.171 0.000 2.333 158 L HA 0.735 5.075 4.340 -0.002 0.000 0.280 158 L C -1.012 175.946 176.870 0.147 0.000 1.004 158 L CA -0.571 54.388 54.840 0.198 0.000 0.820 158 L CB 1.425 43.568 42.059 0.141 0.000 1.247 158 L HN 0.407 nan 8.230 nan 0.000 0.416 159 V N 5.488 125.511 119.914 0.182 0.000 2.435 159 V HA 0.369 4.488 4.120 -0.002 0.000 0.290 159 V C -1.148 175.069 176.094 0.205 0.000 1.030 159 V CA -0.544 61.853 62.300 0.162 0.000 0.881 159 V CB 1.416 33.331 31.823 0.152 0.000 0.983 159 V HN 0.706 nan 8.190 nan 0.000 0.445 160 Y N 4.333 124.667 120.300 0.056 0.000 2.326 160 Y HA 0.753 5.302 4.550 -0.001 0.000 0.331 160 Y C -0.014 175.941 175.900 0.092 0.000 0.962 160 Y CA -0.616 57.514 58.100 0.051 0.000 1.167 160 Y CB 1.208 39.609 38.460 -0.098 0.000 1.148 160 Y HN 0.734 nan 8.280 nan 0.000 0.463 161 A N 4.310 126.922 122.820 -0.348 0.000 2.324 161 A HA 0.920 5.239 4.320 -0.002 0.000 0.330 161 A C 0.467 177.883 177.584 -0.280 0.000 1.165 161 A CA 0.144 52.097 52.037 -0.138 0.000 0.813 161 A CB 0.667 19.730 19.000 0.106 0.000 1.197 161 A HN 1.768 nan 8.150 nan 0.000 0.484 162 G N 0.771 109.546 108.800 -0.042 0.000 2.456 162 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.204 162 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.204 162 G C -0.627 174.338 174.900 0.108 0.000 1.193 162 G CA 0.084 45.245 45.100 0.102 0.000 1.220 162 G HN 1.001 nan 8.290 nan 0.000 0.565 163 D N 2.144 122.706 120.400 0.270 0.000 2.435 163 D HA 0.590 5.229 4.640 -0.002 0.000 0.230 163 D C 1.248 177.759 176.300 0.350 0.000 1.215 163 D CA 0.792 54.932 54.000 0.234 0.000 0.947 163 D CB 0.511 41.441 40.800 0.216 0.000 1.048 163 D HN 0.946 nan 8.370 nan 0.000 0.512 164 A N 3.965 126.950 122.820 0.275 0.000 2.259 164 A HA -0.022 4.297 4.320 -0.002 0.000 0.208 164 A C 1.483 179.063 177.584 -0.008 0.000 1.201 164 A CA 0.057 52.195 52.037 0.167 0.000 0.824 164 A CB -0.054 19.021 19.000 0.125 0.000 0.838 164 A HN 0.501 nan 8.150 nan 0.000 0.485 165 R N 0.102 120.612 120.500 0.017 0.000 2.509 165 R HA 0.151 4.490 4.340 -0.002 0.000 0.300 165 R C 0.195 176.448 176.300 -0.077 0.000 0.985 165 R CA -0.028 56.050 56.100 -0.038 0.000 1.092 165 R CB -0.768 29.533 30.300 0.001 0.000 1.237 165 R HN 0.434 nan 8.270 nan 0.000 0.546 166 N N 0.691 119.351 118.700 -0.066 0.000 2.431 166 N HA -0.037 4.703 4.740 -0.002 0.000 0.289 166 N C 0.381 175.794 175.510 -0.161 0.000 1.277 166 N CA -0.218 52.786 53.050 -0.078 0.000 0.972 166 N CB 0.084 38.568 38.487 -0.004 0.000 1.143 166 N HN 0.082 nan 8.380 nan 0.000 0.578 167 N N -0.511 118.102 118.700 -0.144 0.000 2.205 167 N HA -0.166 4.573 4.740 -0.002 0.000 0.186 167 N C 1.189 176.599 175.510 -0.166 0.000 1.015 167 N CA 1.599 54.538 53.050 -0.184 0.000 0.862 167 N CB -0.395 38.037 38.487 -0.091 0.000 0.986 167 N HN 0.396 nan 8.380 nan 0.000 0.429 168 M N 0.233 119.746 119.600 -0.145 0.000 2.156 168 M HA 0.146 4.625 4.480 -0.002 0.000 0.264 168 M C 2.296 178.277 176.300 -0.533 0.000 1.067 168 M CA 1.332 56.481 55.300 -0.252 0.000 1.131 168 M CB -1.707 30.799 32.600 -0.157 0.000 1.368 168 M HN 0.388 nan 8.290 nan 0.000 0.416 169 G N 1.058 109.510 108.800 -0.581 0.000 2.446 169 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 169 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 169 G C 1.445 176.116 174.900 -0.381 0.000 1.168 169 G CA 0.938 45.672 45.100 -0.611 0.000 0.771 169 G HN 0.409 nan 8.290 nan 0.000 0.551 170 N N 0.847 119.359 118.700 -0.313 0.000 2.223 170 N HA -0.062 4.677 4.740 -0.002 0.000 0.185 170 N C 2.451 177.906 175.510 -0.091 0.000 1.016 170 N CA 1.276 54.173 53.050 -0.256 0.000 0.863 170 N CB -0.283 37.860 38.487 -0.574 0.000 0.983 170 N HN 0.249 nan 8.380 nan 0.000 0.429 171 S N 0.601 116.236 115.700 -0.109 0.000 2.436 171 S HA 0.090 4.559 4.470 -0.002 0.000 0.228 171 S C 1.916 176.437 174.600 -0.131 0.000 1.014 171 S CA 0.504 58.701 58.200 -0.005 0.000 0.950 171 S CB 0.058 63.259 63.200 0.002 0.000 0.784 171 S HN 0.227 nan 8.310 nan 0.000 0.504 172 M N 1.335 120.778 119.600 -0.262 0.000 2.086 172 M HA 0.018 4.497 4.480 -0.002 0.000 0.261 172 M C 2.048 178.239 176.300 -0.181 0.000 1.067 172 M CA 1.292 56.420 55.300 -0.287 0.000 1.116 172 M CB -1.413 30.947 32.600 -0.402 0.000 1.348 172 M HN 0.306 nan 8.290 nan 0.000 0.407 173 L N -0.199 120.933 121.223 -0.152 0.000 1.990 173 L HA -0.259 4.080 4.340 -0.002 0.000 0.213 173 L C 2.435 179.270 176.870 -0.058 0.000 1.072 173 L CA 1.513 56.296 54.840 -0.095 0.000 0.755 173 L CB -0.750 41.267 42.059 -0.070 0.000 0.889 173 L HN 0.389 nan 8.230 nan 0.000 0.432 174 E N -0.018 120.169 120.200 -0.022 0.000 2.085 174 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 174 E C 2.263 178.828 176.600 -0.057 0.000 0.994 174 E CA 1.226 57.616 56.400 -0.017 0.000 0.801 174 E CB -0.179 29.527 29.700 0.011 0.000 0.743 174 E HN 0.527 nan 8.360 nan 0.000 0.453 175 A N 1.563 124.326 122.820 -0.095 0.000 1.933 175 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 175 A C 2.400 179.898 177.584 -0.144 0.000 1.175 175 A CA 1.717 53.667 52.037 -0.145 0.000 0.628 175 A CB -0.545 18.336 19.000 -0.198 0.000 0.814 175 A HN 0.293 nan 8.150 nan 0.000 0.444 176 A N -0.121 122.631 122.820 -0.113 0.000 1.898 176 A HA 0.188 4.507 4.320 -0.002 0.000 0.216 176 A C 2.500 180.053 177.584 -0.051 0.000 1.181 176 A CA 1.949 53.937 52.037 -0.081 0.000 0.620 176 A CB -1.043 17.916 19.000 -0.068 0.000 0.819 176 A HN 1.105 nan 8.150 nan 0.000 0.442 177 A N -0.445 122.348 122.820 -0.044 0.000 1.986 177 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 177 A C 1.968 179.545 177.584 -0.012 0.000 1.171 177 A CA 1.613 53.636 52.037 -0.024 0.000 0.640 177 A CB -0.474 18.514 19.000 -0.021 0.000 0.811 177 A HN 0.485 nan 8.150 nan 0.000 0.451 178 L N -0.884 120.326 121.223 -0.022 0.000 2.585 178 L HA 0.047 4.386 4.340 -0.002 0.000 0.226 178 L C 2.008 178.880 176.870 0.003 0.000 1.113 178 L CA 1.157 55.997 54.840 -0.001 0.000 0.876 178 L CB 0.039 42.099 42.059 0.003 0.000 1.072 178 L HN 0.630 nan 8.230 nan 0.000 0.468 179 T N -5.952 108.588 114.554 -0.022 0.000 2.954 179 T HA 0.221 4.570 4.350 -0.002 0.000 0.252 179 T C 1.381 176.139 174.700 0.096 0.000 0.983 179 T CA 0.542 62.659 62.100 0.028 0.000 0.941 179 T CB 0.930 69.677 68.868 -0.202 0.000 1.141 179 T HN 0.206 nan 8.240 nan 0.000 0.500 180 G N 1.974 110.802 108.800 0.046 0.000 2.147 180 G HA2 -0.210 3.750 3.960 -0.002 0.000 0.244 180 G HA3 -0.210 3.750 3.960 -0.002 0.000 0.244 180 G C -0.028 174.916 174.900 0.074 0.000 1.005 180 G CA 0.192 45.327 45.100 0.057 0.000 0.713 180 G HN 0.663 nan 8.290 nan 0.000 0.515 181 L N 0.193 121.452 121.223 0.059 0.000 2.482 181 L HA 0.275 4.614 4.340 -0.002 0.000 0.273 181 L C 0.869 177.770 176.870 0.053 0.000 1.228 181 L CA 0.009 54.895 54.840 0.078 0.000 0.827 181 L CB 0.429 42.504 42.059 0.026 0.000 1.099 181 L HN 0.259 nan 8.230 nan 0.000 0.494 182 D N 2.941 123.382 120.400 0.069 0.000 2.494 182 D HA 0.231 4.870 4.640 -0.002 0.000 0.217 182 D C -0.779 175.547 176.300 0.044 0.000 1.153 182 D CA -0.416 53.614 54.000 0.049 0.000 0.954 182 D CB 0.388 41.222 40.800 0.057 0.000 1.034 182 D HN 0.146 nan 8.370 nan 0.000 0.518 183 L N 4.063 125.295 121.223 0.014 0.000 2.292 183 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 183 L C -0.642 176.223 176.870 -0.008 0.000 1.065 183 L CA -0.214 54.627 54.840 0.001 0.000 0.806 183 L CB 0.721 42.756 42.059 -0.039 0.000 1.175 183 L HN 0.195 nan 8.230 nan 0.000 0.431 184 R N 6.779 127.288 120.500 0.015 0.000 2.439 184 R HA 0.460 4.799 4.340 -0.002 0.000 0.310 184 R C -1.398 174.913 176.300 0.019 0.000 0.955 184 R CA -0.610 55.494 56.100 0.007 0.000 0.853 184 R CB 1.185 31.510 30.300 0.042 0.000 1.171 184 R HN 0.667 nan 8.270 nan 0.000 0.449 185 L N 3.428 124.622 121.223 -0.048 0.000 2.264 185 L HA 0.397 4.736 4.340 -0.002 0.000 0.287 185 L C -0.177 176.669 176.870 -0.040 0.000 1.039 185 L CA -0.990 53.838 54.840 -0.020 0.000 0.829 185 L CB 1.698 43.672 42.059 -0.142 0.000 1.211 185 L HN 0.213 nan 8.230 nan 0.000 0.427 186 V N 3.407 123.359 119.914 0.063 0.000 2.304 186 V HA 0.754 4.873 4.120 -0.002 0.000 0.269 186 V C 0.312 176.419 176.094 0.022 0.000 1.036 186 V CA -0.231 62.142 62.300 0.120 0.000 0.840 186 V CB 0.708 32.654 31.823 0.206 0.000 1.036 186 V HN 0.868 nan 8.190 nan 0.000 0.466 187 A N 7.070 129.838 122.820 -0.086 0.000 2.610 187 A HA 0.926 5.245 4.320 -0.002 0.000 0.291 187 A C -3.187 174.252 177.584 -0.243 0.000 1.086 187 A CA -1.403 50.326 52.037 -0.514 0.000 0.677 187 A CB 1.960 20.899 19.000 -0.101 0.000 1.278 187 A HN 0.458 nan 8.150 nan 0.000 0.414 188 P HA 0.116 nan 4.420 nan 0.000 0.271 188 P C 0.173 177.248 177.300 -0.375 0.000 1.218 188 P CA 0.237 63.202 63.100 -0.225 0.000 0.780 188 P CB 0.791 32.390 31.700 -0.167 0.000 0.901 189 Q N 2.043 121.379 119.800 -0.773 0.000 2.197 189 Q HA -0.220 4.119 4.340 -0.002 0.000 0.207 189 Q C 2.094 177.670 176.000 -0.707 0.000 0.984 189 Q CA 2.208 57.113 55.803 -1.497 0.000 0.869 189 Q CB -0.541 27.505 28.738 -1.154 0.000 0.906 189 Q HN 0.595 nan 8.270 nan 0.000 0.426 190 A N -0.209 122.388 122.820 -0.372 0.000 2.024 190 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 190 A C 1.767 179.292 177.584 -0.099 0.000 1.164 190 A CA 1.081 53.003 52.037 -0.192 0.000 0.643 190 A CB -0.236 18.679 19.000 -0.142 0.000 0.806 190 A HN 0.477 nan 8.150 nan 0.000 0.451 191 C N -1.094 118.173 119.300 -0.056 0.000 2.563 191 C HA 0.278 4.737 4.460 -0.002 0.000 0.307 191 C C -0.174 174.963 174.990 0.244 0.000 1.371 191 C CA -1.577 57.475 59.018 0.057 0.000 1.772 191 C CB -1.869 25.880 27.740 0.015 0.000 2.283 191 C HN 0.598 nan 8.230 nan 0.000 0.570 192 W N 3.213 124.472 121.300 -0.068 0.000 2.261 192 W HA 0.363 5.022 4.660 -0.002 0.000 0.323 192 W C -1.835 174.650 176.519 -0.056 0.000 1.243 192 W CA -2.615 54.696 57.345 -0.056 0.000 1.210 192 W CB -0.237 29.196 29.460 -0.046 0.000 1.149 192 W HN 0.100 nan 8.180 nan 0.000 0.562 193 P HA -0.011 nan 4.420 nan 0.000 0.274 193 P C -0.260 177.067 177.300 0.045 0.000 1.256 193 P CA -0.324 62.787 63.100 0.019 0.000 0.795 193 P CB 0.717 32.380 31.700 -0.063 0.000 1.038 194 E N 0.376 120.584 120.200 0.013 0.000 2.493 194 E HA 0.004 4.353 4.350 -0.002 0.000 0.255 194 E C 1.257 177.876 176.600 0.031 0.000 0.999 194 E CA -0.072 56.343 56.400 0.025 0.000 0.934 194 E CB 0.481 30.187 29.700 0.010 0.000 0.940 194 E HN 0.411 nan 8.360 nan 0.000 0.473 195 A N 5.388 128.238 122.820 0.051 0.000 1.927 195 A HA -0.305 4.014 4.320 -0.002 0.000 0.220 195 A C 2.183 179.783 177.584 0.027 0.000 1.185 195 A CA 2.317 54.384 52.037 0.049 0.000 0.639 195 A CB -0.774 18.264 19.000 0.062 0.000 0.820 195 A HN 0.820 nan 8.150 nan 0.000 0.451 196 A N -0.902 121.932 122.820 0.024 0.000 1.908 196 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 196 A C 2.159 179.753 177.584 0.017 0.000 1.181 196 A CA 1.852 53.900 52.037 0.019 0.000 0.627 196 A CB -0.560 18.452 19.000 0.020 0.000 0.818 196 A HN 0.824 nan 8.150 nan 0.000 0.445 197 L N -0.271 120.964 121.223 0.020 0.000 2.109 197 L HA -0.039 4.300 4.340 -0.002 0.000 0.207 197 L C 2.335 179.207 176.870 0.004 0.000 1.086 197 L CA 1.618 56.473 54.840 0.025 0.000 0.760 197 L CB -0.462 41.623 42.059 0.044 0.000 0.910 197 L HN 0.135 nan 8.230 nan 0.000 0.437 198 V N -0.399 119.509 119.914 -0.010 0.000 2.255 198 V HA -0.331 3.788 4.120 -0.002 0.000 0.247 198 V C 2.484 178.564 176.094 -0.025 0.000 1.051 198 V CA 2.386 64.665 62.300 -0.033 0.000 1.018 198 V CB -1.253 30.541 31.823 -0.048 0.000 0.641 198 V HN 0.544 nan 8.190 nan 0.000 0.445 199 T N -0.481 114.067 114.554 -0.010 0.000 2.684 199 T HA -0.270 4.079 4.350 -0.002 0.000 0.267 199 T C 1.871 176.567 174.700 -0.006 0.000 1.036 199 T CA 1.927 64.024 62.100 -0.006 0.000 1.148 199 T CB -0.284 68.586 68.868 0.003 0.000 0.863 199 T HN 0.693 nan 8.240 nan 0.000 0.436 200 E N 0.004 120.203 120.200 -0.003 0.000 2.058 200 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 200 E C 2.209 178.804 176.600 -0.008 0.000 0.997 200 E CA 1.489 57.886 56.400 -0.004 0.000 0.801 200 E CB -0.250 29.450 29.700 -0.000 0.000 0.746 200 E HN 0.482 nan 8.360 nan 0.000 0.450 201 C N 0.613 119.907 119.300 -0.010 0.000 2.435 201 C HA 0.018 4.477 4.460 -0.002 0.000 0.279 201 C C 2.752 177.729 174.990 -0.022 0.000 1.321 201 C CA 0.691 59.699 59.018 -0.017 0.000 1.752 201 C CB -1.105 26.622 27.740 -0.020 0.000 1.959 201 C HN 0.474 nan 8.230 nan 0.000 0.500 202 R N 1.372 121.858 120.500 -0.024 0.000 2.066 202 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 202 R C 2.293 178.585 176.300 -0.013 0.000 1.131 202 R CA 1.669 57.754 56.100 -0.024 0.000 0.955 202 R CB -0.433 29.851 30.300 -0.028 0.000 0.851 202 R HN 0.428 nan 8.270 nan 0.000 0.432 203 A N 1.333 124.147 122.820 -0.009 0.000 1.892 203 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 203 A C 2.223 179.805 177.584 -0.003 0.000 1.188 203 A CA 1.571 53.606 52.037 -0.005 0.000 0.631 203 A CB -0.697 18.301 19.000 -0.004 0.000 0.822 203 A HN 0.372 nan 8.150 nan 0.000 0.447 204 L N -0.958 120.262 121.223 -0.005 0.000 2.083 204 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 204 L C 3.085 179.956 176.870 0.002 0.000 1.083 204 L CA 1.013 55.851 54.840 -0.002 0.000 0.752 204 L CB -0.534 41.522 42.059 -0.005 0.000 0.899 204 L HN 0.445 nan 8.230 nan 0.000 0.433 205 A N -0.428 122.390 122.820 -0.003 0.000 1.902 205 A HA -0.245 4.075 4.320 -0.002 0.000 0.217 205 A C 2.237 179.827 177.584 0.010 0.000 1.181 205 A CA 1.529 53.567 52.037 0.000 0.000 0.623 205 A CB -0.453 18.541 19.000 -0.010 0.000 0.818 205 A HN 0.449 nan 8.150 nan 0.000 0.443 206 Q N -0.734 119.069 119.800 0.006 0.000 2.084 206 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 206 Q C 2.267 178.275 176.000 0.013 0.000 0.978 206 Q CA 1.681 57.490 55.803 0.010 0.000 0.844 206 Q CB -0.216 28.526 28.738 0.005 0.000 0.898 206 Q HN 0.754 nan 8.270 nan 0.000 0.426 207 Q N 0.200 120.007 119.800 0.011 0.000 2.197 207 Q HA -0.133 4.206 4.340 -0.002 0.000 0.207 207 Q C 1.000 177.012 176.000 0.020 0.000 0.984 207 Q CA 0.898 56.709 55.803 0.013 0.000 0.869 207 Q CB 0.060 28.804 28.738 0.011 0.000 0.906 207 Q HN 0.374 nan 8.270 nan 0.000 0.426 208 N N -1.144 117.571 118.700 0.025 0.000 2.268 208 N HA 0.065 4.804 4.740 -0.002 0.000 0.204 208 N C 0.354 175.890 175.510 0.043 0.000 1.124 208 N CA 0.826 53.899 53.050 0.038 0.000 0.838 208 N CB 1.393 39.907 38.487 0.045 0.000 0.994 208 N HN 0.335 nan 8.380 nan 0.000 0.489 209 G N 0.041 108.861 108.800 0.033 0.000 2.132 209 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.228 209 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.228 209 G C 0.362 175.284 174.900 0.038 0.000 1.000 209 G CA 0.129 45.250 45.100 0.034 0.000 0.693 209 G HN 0.600 nan 8.290 nan 0.000 0.515 210 G N -1.230 107.590 108.800 0.034 0.000 3.217 210 G HA2 0.741 4.700 3.960 -0.002 0.000 0.213 210 G HA3 0.741 4.700 3.960 -0.002 0.000 0.213 210 G C -0.682 174.228 174.900 0.018 0.000 1.294 210 G CA -0.095 45.025 45.100 0.033 0.000 0.987 210 G HN 0.513 nan 8.290 nan 0.000 0.584 211 N N -1.766 116.941 118.700 0.011 0.000 3.046 211 N HA 0.402 5.142 4.740 -0.002 0.000 0.243 211 N C -1.908 173.591 175.510 -0.017 0.000 1.452 211 N CA -0.455 52.593 53.050 -0.002 0.000 0.882 211 N CB 2.127 40.615 38.487 0.002 0.000 1.425 211 N HN 0.332 nan 8.380 nan 0.000 0.517 212 I N 1.391 121.941 120.570 -0.034 0.000 2.468 212 I HA 0.253 4.422 4.170 -0.002 0.000 0.285 212 I C -0.662 175.406 176.117 -0.082 0.000 1.039 212 I CA -0.347 60.917 61.300 -0.061 0.000 1.074 212 I CB 2.062 40.017 38.000 -0.075 0.000 1.228 212 I HN 0.236 nan 8.210 nan 0.000 0.436 213 T N 6.905 121.405 114.554 -0.091 0.000 2.792 213 T HA 0.548 4.897 4.350 -0.002 0.000 0.280 213 T C -0.468 174.107 174.700 -0.207 0.000 0.990 213 T CA -0.469 61.564 62.100 -0.113 0.000 0.960 213 T CB 1.470 70.305 68.868 -0.055 0.000 0.939 213 T HN 0.107 nan 8.240 nan 0.000 0.439 214 L N 3.312 124.323 121.223 -0.353 0.000 2.276 214 L HA 0.643 4.982 4.340 -0.002 0.000 0.286 214 L C 0.433 176.989 176.870 -0.523 0.000 1.024 214 L CA 0.018 54.430 54.840 -0.714 0.000 0.826 214 L CB 1.489 42.738 42.059 -1.350 0.000 1.211 214 L HN 0.682 nan 8.230 nan 0.000 0.422 215 T N 1.032 115.474 114.554 -0.186 0.000 2.909 215 T HA 0.377 4.726 4.350 -0.002 0.000 0.299 215 T C 0.588 175.512 174.700 0.372 0.000 1.073 215 T CA -0.405 61.800 62.100 0.176 0.000 0.999 215 T CB 1.217 70.158 68.868 0.120 0.000 1.098 215 T HN 0.725 nan 8.240 nan 0.000 0.477 216 E N 1.333 121.811 120.200 0.462 0.000 2.385 216 E HA 0.035 4.384 4.350 -0.002 0.000 0.194 216 E C -0.017 176.810 176.600 0.378 0.000 1.013 216 E CA -0.051 56.615 56.400 0.442 0.000 0.866 216 E CB 0.323 30.212 29.700 0.314 0.000 0.832 216 E HN 0.525 nan 8.360 nan 0.000 0.500 217 D N 1.301 121.853 120.400 0.253 0.000 2.344 217 D HA 0.001 4.641 4.640 -0.002 0.000 0.253 217 D C 1.082 177.476 176.300 0.157 0.000 1.255 217 D CA -0.034 54.065 54.000 0.165 0.000 0.894 217 D CB 1.482 42.354 40.800 0.120 0.000 1.067 217 D HN -0.177 nan 8.370 nan 0.000 0.492 218 V N 4.772 124.757 119.914 0.118 0.000 2.270 218 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 218 V C 2.490 178.628 176.094 0.073 0.000 1.043 218 V CA 2.089 64.448 62.300 0.098 0.000 1.014 218 V CB -0.719 31.103 31.823 -0.001 0.000 0.645 218 V HN 0.702 nan 8.190 nan 0.000 0.447 219 A N 1.296 124.144 122.820 0.047 0.000 1.865 219 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 219 A C 2.281 179.894 177.584 0.048 0.000 1.191 219 A CA 2.581 54.642 52.037 0.040 0.000 0.623 219 A CB -0.543 18.474 19.000 0.028 0.000 0.826 219 A HN 0.738 nan 8.150 nan 0.000 0.444 220 K N -1.024 119.408 120.400 0.054 0.000 2.167 220 K HA 0.095 4.414 4.320 -0.002 0.000 0.203 220 K C 1.907 178.543 176.600 0.060 0.000 1.052 220 K CA 1.210 57.528 56.287 0.053 0.000 0.956 220 K CB -0.695 31.837 32.500 0.052 0.000 0.735 220 K HN 0.250 nan 8.250 nan 0.000 0.451 221 G N 1.763 110.610 108.800 0.078 0.000 2.432 221 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 221 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 221 G C 1.530 176.477 174.900 0.079 0.000 1.135 221 G CA 1.067 46.217 45.100 0.083 0.000 0.767 221 G HN 0.323 nan 8.290 nan 0.000 0.550 222 V N -2.253 117.708 119.914 0.079 0.000 3.621 222 V HA 0.344 4.463 4.120 -0.002 0.000 0.285 222 V C 0.516 176.646 176.094 0.059 0.000 1.346 222 V CA -0.358 61.988 62.300 0.077 0.000 1.104 222 V CB -0.301 31.573 31.823 0.085 0.000 0.913 222 V HN 0.228 nan 8.190 nan 0.000 0.432 223 E N 1.752 121.981 120.200 0.049 0.000 2.558 223 E HA 0.336 4.685 4.350 -0.002 0.000 0.255 223 E C 1.361 177.982 176.600 0.034 0.000 0.968 223 E CA 0.892 57.315 56.400 0.037 0.000 0.939 223 E CB 0.341 30.061 29.700 0.033 0.000 0.921 223 E HN 0.744 nan 8.360 nan 0.000 0.477 224 G N 2.473 111.288 108.800 0.025 0.000 2.168 224 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.263 224 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.263 224 G C 0.407 175.317 174.900 0.018 0.000 0.977 224 G CA 0.068 45.179 45.100 0.018 0.000 0.659 224 G HN 0.801 nan 8.290 nan 0.000 0.533 225 A N -0.039 122.799 122.820 0.029 0.000 2.511 225 A HA 0.493 4.812 4.320 -0.002 0.000 0.242 225 A C 1.188 178.761 177.584 -0.019 0.000 1.069 225 A CA 0.916 52.977 52.037 0.041 0.000 0.763 225 A CB 0.297 19.342 19.000 0.075 0.000 1.001 225 A HN 0.271 nan 8.150 nan 0.000 0.498 226 D N 0.352 120.726 120.400 -0.044 0.000 2.301 226 D HA 0.162 4.801 4.640 -0.002 0.000 0.206 226 D C -0.662 175.276 176.300 -0.604 0.000 0.979 226 D CA 1.318 55.139 54.000 -0.299 0.000 0.874 226 D CB 0.193 40.845 40.800 -0.247 0.000 0.968 226 D HN 0.488 nan 8.370 nan 0.000 0.510 227 F N 0.235 120.226 119.950 0.068 0.000 2.591 227 F HA 0.435 4.961 4.527 -0.001 0.000 0.309 227 F C -0.292 175.564 175.800 0.095 0.000 1.098 227 F CA -0.824 57.214 58.000 0.064 0.000 0.937 227 F CB 2.117 41.154 39.000 0.062 0.000 1.250 227 F HN -0.355 nan 8.300 nan 0.000 0.447 228 I N 3.094 123.840 120.570 0.294 0.000 2.406 228 I HA 0.297 4.466 4.170 -0.002 0.000 0.290 228 I C -1.465 174.785 176.117 0.221 0.000 0.999 228 I CA -0.896 60.568 61.300 0.273 0.000 1.124 228 I CB 1.923 40.097 38.000 0.290 0.000 1.289 228 I HN 0.529 nan 8.210 nan 0.000 0.441 229 Y N 5.234 125.558 120.300 0.040 0.000 2.446 229 Y HA 0.609 5.158 4.550 -0.001 0.000 0.345 229 Y C -0.059 175.751 175.900 -0.149 0.000 0.984 229 Y CA -0.280 57.757 58.100 -0.104 0.000 1.058 229 Y CB 2.098 40.559 38.460 0.003 0.000 1.220 229 Y HN 0.534 nan 8.280 nan 0.000 0.455 230 T N 3.061 117.632 114.554 0.029 0.000 2.787 230 T HA 0.476 4.825 4.350 -0.002 0.000 0.297 230 T C -2.212 172.273 174.700 -0.357 0.000 1.221 230 T CA -0.439 61.578 62.100 -0.138 0.000 1.006 230 T CB 1.626 70.522 68.868 0.047 0.000 1.328 230 T HN 0.723 nan 8.240 nan 0.000 0.509 231 D N -0.116 120.122 120.400 -0.270 0.000 2.615 231 D HA 0.451 5.090 4.640 -0.002 0.000 0.267 231 D C -0.367 175.917 176.300 -0.027 0.000 1.236 231 D CA -0.215 53.651 54.000 -0.224 0.000 0.839 231 D CB 1.629 42.546 40.800 0.194 0.000 1.380 231 D HN 0.579 nan 8.370 nan 0.000 0.433 232 V N 0.307 120.270 119.914 0.082 0.000 3.032 232 V HA 0.099 4.218 4.120 -0.002 0.000 0.307 232 V C 1.087 177.277 176.094 0.161 0.000 1.097 232 V CA -0.031 62.331 62.300 0.104 0.000 1.191 232 V CB 0.545 32.475 31.823 0.178 0.000 0.964 232 V HN 0.612 nan 8.190 nan 0.000 0.494 233 W N 1.828 123.251 121.300 0.204 0.000 2.584 233 W HA 0.277 4.936 4.660 -0.002 0.000 0.264 233 W C 0.449 176.797 176.519 -0.285 0.000 1.264 233 W CA -0.084 57.268 57.345 0.011 0.000 1.306 233 W CB -0.532 28.985 29.460 0.095 0.000 1.110 233 W HN 0.456 nan 8.180 nan 0.000 0.606 234 V N 1.001 120.671 119.914 -0.406 0.000 2.483 234 V HA 0.279 4.399 4.120 -0.002 0.000 0.297 234 V C 0.227 176.173 176.094 -0.248 0.000 1.027 234 V CA -0.779 61.100 62.300 -0.701 0.000 0.855 234 V CB 1.613 32.260 31.823 -1.960 0.000 0.995 234 V HN -0.280 nan 8.190 nan 0.000 0.424 235 S N 4.718 120.348 115.700 -0.116 0.000 2.652 235 S HA 0.543 5.012 4.470 -0.002 0.000 0.270 235 S C 0.182 174.799 174.600 0.027 0.000 1.243 235 S CA -0.631 57.566 58.200 -0.006 0.000 0.999 235 S CB 0.927 64.123 63.200 -0.007 0.000 0.973 235 S HN 0.675 nan 8.310 nan 0.000 0.544 236 M N 2.050 121.682 119.600 0.052 0.000 2.261 236 M HA 0.136 4.615 4.480 -0.002 0.000 0.350 236 M C 1.428 177.775 176.300 0.079 0.000 1.343 236 M CA 1.208 56.552 55.300 0.073 0.000 1.003 236 M CB -0.389 32.230 32.600 0.032 0.000 1.848 236 M HN 1.096 nan 8.290 nan 0.000 0.456 237 G N 2.353 111.240 108.800 0.145 0.000 2.195 237 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.246 237 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.246 237 G C -0.101 174.891 174.900 0.153 0.000 0.984 237 G CA -0.213 45.026 45.100 0.232 0.000 0.633 237 G HN 0.683 nan 8.290 nan 0.000 0.525 238 E N 0.714 120.960 120.200 0.077 0.000 2.313 238 E HA 0.573 4.922 4.350 -0.002 0.000 0.272 238 E C 0.811 177.426 176.600 0.025 0.000 1.038 238 E CA -0.145 56.267 56.400 0.019 0.000 0.863 238 E CB 1.266 30.929 29.700 -0.063 0.000 1.060 238 E HN 0.672 nan 8.360 nan 0.000 0.402 239 A N 3.035 125.867 122.820 0.020 0.000 2.567 239 A HA -0.088 4.231 4.320 -0.002 0.000 0.240 239 A C 1.296 178.918 177.584 0.063 0.000 1.053 239 A CA 0.110 52.175 52.037 0.045 0.000 0.755 239 A CB 0.306 19.326 19.000 0.034 0.000 0.978 239 A HN 0.562 nan 8.150 nan 0.000 0.507 240 K N 2.201 122.687 120.400 0.143 0.000 2.209 240 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 240 K C 2.059 178.816 176.600 0.263 0.000 1.048 240 K CA 1.764 58.221 56.287 0.282 0.000 0.940 240 K CB -0.375 32.298 32.500 0.289 0.000 0.729 240 K HN 0.951 nan 8.250 nan 0.000 0.451 241 E N 1.362 121.655 120.200 0.156 0.000 2.396 241 E HA -0.182 4.167 4.350 -0.002 0.000 0.200 241 E C 1.649 178.320 176.600 0.118 0.000 1.023 241 E CA 1.370 57.851 56.400 0.135 0.000 0.857 241 E CB -0.490 29.261 29.700 0.085 0.000 0.775 241 E HN 0.410 nan 8.360 nan 0.000 0.525 242 K N -1.805 118.633 120.400 0.063 0.000 2.361 242 K HA 0.026 4.345 4.320 -0.002 0.000 0.196 242 K C 1.797 178.392 176.600 -0.009 0.000 1.039 242 K CA 0.321 56.599 56.287 -0.014 0.000 1.001 242 K CB -0.044 32.390 32.500 -0.111 0.000 0.795 242 K HN 0.605 nan 8.250 nan 0.000 0.495 243 W N 1.656 122.976 121.300 0.033 0.000 2.335 243 W HA -0.258 4.401 4.660 -0.001 0.000 0.311 243 W C 2.447 178.855 176.519 -0.185 0.000 1.213 243 W CA 1.406 58.718 57.345 -0.056 0.000 1.274 243 W CB -0.222 29.213 29.460 -0.041 0.000 1.148 243 W HN 0.112 nan 8.180 nan 0.000 0.498 244 A N 0.641 123.610 122.820 0.250 0.000 1.851 244 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 244 A C 1.859 179.507 177.584 0.107 0.000 1.195 244 A CA 3.012 55.211 52.037 0.269 0.000 0.622 244 A CB -1.537 17.700 19.000 0.395 0.000 0.831 244 A HN 0.327 nan 8.150 nan 0.000 0.444 245 E N -0.252 119.994 120.200 0.077 0.000 2.118 245 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 245 E C 2.143 178.720 176.600 -0.039 0.000 0.992 245 E CA 1.569 57.980 56.400 0.018 0.000 0.804 245 E CB -0.588 29.116 29.700 0.008 0.000 0.741 245 E HN 0.505 nan 8.360 nan 0.000 0.458 246 R N -0.449 120.018 120.500 -0.055 0.000 2.066 246 R HA 0.113 4.452 4.340 -0.002 0.000 0.232 246 R C 2.575 178.764 176.300 -0.185 0.000 1.131 246 R CA 1.248 57.283 56.100 -0.108 0.000 0.955 246 R CB -0.690 29.550 30.300 -0.099 0.000 0.851 246 R HN 0.545 nan 8.270 nan 0.000 0.432 247 I N 0.763 121.258 120.570 -0.126 0.000 2.226 247 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 247 I C 2.489 178.460 176.117 -0.243 0.000 1.100 247 I CA 1.389 62.560 61.300 -0.215 0.000 1.374 247 I CB -0.402 37.417 38.000 -0.301 0.000 1.057 247 I HN 0.104 nan 8.210 nan 0.000 0.413 248 A N 0.595 123.347 122.820 -0.114 0.000 1.902 248 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 248 A C 2.273 179.798 177.584 -0.097 0.000 1.181 248 A CA 1.383 53.385 52.037 -0.059 0.000 0.623 248 A CB -0.726 18.278 19.000 0.006 0.000 0.818 248 A HN 0.398 nan 8.150 nan 0.000 0.443 249 L N -1.238 119.908 121.223 -0.128 0.000 2.240 249 L HA 0.023 4.362 4.340 -0.002 0.000 0.211 249 L C 1.860 178.657 176.870 -0.122 0.000 1.106 249 L CA 0.656 55.433 54.840 -0.105 0.000 0.793 249 L CB -0.069 41.919 42.059 -0.119 0.000 0.927 249 L HN 0.356 nan 8.230 nan 0.000 0.446 250 L N -1.355 119.648 121.223 -0.368 0.000 2.701 250 L HA 0.100 4.439 4.340 -0.002 0.000 0.238 250 L C 2.459 178.897 176.870 -0.720 0.000 1.106 250 L CA -0.071 54.430 54.840 -0.565 0.000 0.898 250 L CB -0.142 41.199 42.059 -1.196 0.000 1.188 250 L HN 0.175 nan 8.230 nan 0.000 0.508 251 R N 0.992 121.081 120.500 -0.686 0.000 2.127 251 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 251 R C 1.816 178.075 176.300 -0.068 0.000 1.134 251 R CA 1.702 57.585 56.100 -0.362 0.000 0.975 251 R CB -0.894 29.341 30.300 -0.108 0.000 0.865 251 R HN 0.347 nan 8.270 nan 0.000 0.447 252 E N 1.362 121.486 120.200 -0.126 0.000 2.338 252 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 252 E C 0.896 177.285 176.600 -0.351 0.000 1.007 252 E CA 1.018 57.284 56.400 -0.224 0.000 0.849 252 E CB -0.746 28.755 29.700 -0.332 0.000 0.774 252 E HN 0.737 nan 8.360 nan 0.000 0.506 253 Y N 0.295 120.599 120.300 0.006 0.000 2.532 253 Y HA 0.208 4.757 4.550 -0.001 0.000 0.283 253 Y C 1.232 177.271 175.900 0.231 0.000 1.181 253 Y CA -0.328 57.825 58.100 0.088 0.000 1.256 253 Y CB 0.090 38.578 38.460 0.048 0.000 1.112 253 Y HN 0.281 nan 8.280 nan 0.000 0.521 254 Q N 1.178 121.195 119.800 0.361 0.000 2.337 254 Q HA 0.153 4.492 4.340 -0.002 0.000 0.270 254 Q C -0.567 175.569 176.000 0.227 0.000 1.002 254 Q CA -0.126 55.927 55.803 0.417 0.000 0.888 254 Q CB 0.874 29.835 28.738 0.372 0.000 1.222 254 Q HN 0.086 nan 8.270 nan 0.000 0.400 255 V N 5.937 125.966 119.914 0.192 0.000 2.387 255 V HA 0.118 4.237 4.120 -0.002 0.000 0.260 255 V C -0.214 175.880 176.094 0.000 0.000 1.054 255 V CA -0.196 62.164 62.300 0.100 0.000 0.967 255 V CB -0.208 31.685 31.823 0.117 0.000 1.036 255 V HN 0.874 nan 8.190 nan 0.000 0.481 256 N N 2.673 121.379 118.700 0.011 0.000 2.761 256 N HA 0.363 5.102 4.740 -0.002 0.000 0.283 256 N C 0.702 176.203 175.510 -0.016 0.000 1.377 256 N CA -0.684 52.359 53.050 -0.011 0.000 0.791 256 N CB 1.057 39.559 38.487 0.025 0.000 1.540 256 N HN 0.061 nan 8.380 nan 0.000 0.539 257 S N -1.143 114.549 115.700 -0.014 0.000 2.400 257 S HA -0.215 4.254 4.470 -0.002 0.000 0.232 257 S C 1.653 176.256 174.600 0.006 0.000 1.025 257 S CA 1.309 59.505 58.200 -0.008 0.000 0.993 257 S CB -0.340 62.857 63.200 -0.004 0.000 0.808 257 S HN 0.553 nan 8.310 nan 0.000 0.478 258 K N 1.508 121.914 120.400 0.010 0.000 2.057 258 K HA 0.050 4.369 4.320 -0.002 0.000 0.207 258 K C 2.061 178.672 176.600 0.019 0.000 1.049 258 K CA 1.437 57.732 56.287 0.013 0.000 0.931 258 K CB -0.666 31.841 32.500 0.011 0.000 0.714 258 K HN 0.600 nan 8.250 nan 0.000 0.440 259 M N -0.500 119.116 119.600 0.026 0.000 2.117 259 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 259 M C 2.152 178.480 176.300 0.046 0.000 1.065 259 M CA 1.892 57.217 55.300 0.042 0.000 1.114 259 M CB -0.152 32.486 32.600 0.064 0.000 1.361 259 M HN 0.257 nan 8.290 nan 0.000 0.408 260 M N -0.014 119.607 119.600 0.036 0.000 2.086 260 M HA -0.227 4.252 4.480 -0.002 0.000 0.261 260 M C 1.997 178.313 176.300 0.026 0.000 1.067 260 M CA 1.909 57.230 55.300 0.036 0.000 1.116 260 M CB -1.459 31.153 32.600 0.019 0.000 1.348 260 M HN 0.410 nan 8.290 nan 0.000 0.407 261 Q N -0.043 119.768 119.800 0.019 0.000 2.167 261 Q HA -0.056 4.283 4.340 -0.002 0.000 0.202 261 Q C 2.131 178.142 176.000 0.018 0.000 0.970 261 Q CA 0.916 56.727 55.803 0.015 0.000 0.855 261 Q CB -0.168 28.577 28.738 0.012 0.000 0.911 261 Q HN 0.475 nan 8.270 nan 0.000 0.438 262 L N 0.700 121.937 121.223 0.023 0.000 2.353 262 L HA -0.154 4.185 4.340 -0.002 0.000 0.220 262 L C 2.526 179.414 176.870 0.029 0.000 1.133 262 L CA 1.320 56.175 54.840 0.025 0.000 0.798 262 L CB -0.664 41.413 42.059 0.030 0.000 0.922 262 L HN 0.442 nan 8.230 nan 0.000 0.445 263 T N -3.775 110.797 114.554 0.031 0.000 2.915 263 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 263 T C 1.615 176.326 174.700 0.018 0.000 1.071 263 T CA 0.775 62.892 62.100 0.029 0.000 1.132 263 T CB -0.163 68.722 68.868 0.028 0.000 0.878 263 T HN 0.465 nan 8.240 nan 0.000 0.479 264 G N 1.530 110.339 108.800 0.013 0.000 2.148 264 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.254 264 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.254 264 G C -0.080 174.820 174.900 0.001 0.000 0.981 264 G CA 0.137 45.242 45.100 0.008 0.000 0.670 264 G HN 0.895 nan 8.290 nan 0.000 0.528 265 N N 0.271 118.969 118.700 -0.004 0.000 2.479 265 N HA 0.582 5.321 4.740 -0.002 0.000 0.261 265 N C -1.091 174.406 175.510 -0.021 0.000 0.979 265 N CA -2.410 50.629 53.050 -0.018 0.000 0.930 265 N CB 1.857 40.325 38.487 -0.032 0.000 1.172 265 N HN -0.061 nan 8.380 nan 0.000 0.499 266 P HA -0.030 nan 4.420 nan 0.000 0.225 266 P C 0.169 177.455 177.300 -0.024 0.000 1.148 266 P CA 0.962 64.053 63.100 -0.015 0.000 0.779 266 P CB 0.424 32.118 31.700 -0.010 0.000 0.780 267 E N -0.812 119.363 120.200 -0.042 0.000 2.479 267 E HA 0.055 4.404 4.350 -0.002 0.000 0.193 267 E C 0.585 177.119 176.600 -0.110 0.000 1.049 267 E CA -0.236 56.127 56.400 -0.063 0.000 0.870 267 E CB -0.398 29.259 29.700 -0.072 0.000 0.944 267 E HN 0.102 nan 8.360 nan 0.000 0.492 268 V N 2.253 122.110 119.914 -0.096 0.000 2.788 268 V HA -0.052 4.067 4.120 -0.002 0.000 0.307 268 V C 0.139 176.182 176.094 -0.084 0.000 1.069 268 V CA 0.416 62.642 62.300 -0.124 0.000 1.173 268 V CB 0.497 32.295 31.823 -0.043 0.000 0.925 268 V HN -0.034 nan 8.190 nan 0.000 0.492 269 K N 5.404 125.732 120.400 -0.120 0.000 2.281 269 K HA 0.459 4.778 4.320 -0.002 0.000 0.242 269 K C -0.922 175.782 176.600 0.174 0.000 0.971 269 K CA -0.469 55.834 56.287 0.027 0.000 0.834 269 K CB 2.083 34.610 32.500 0.046 0.000 1.181 269 K HN 0.602 nan 8.250 nan 0.000 0.435 270 F N 1.960 121.903 119.950 -0.011 0.000 2.458 270 F HA 0.488 5.014 4.527 -0.001 0.000 0.336 270 F C -1.129 174.589 175.800 -0.137 0.000 1.114 270 F CA -0.912 57.062 58.000 -0.043 0.000 0.987 270 F CB 0.730 39.678 39.000 -0.085 0.000 1.130 270 F HN 0.272 nan 8.300 nan 0.000 0.458 271 L N 5.969 126.457 121.223 -1.224 0.000 2.354 271 L HA 0.530 4.869 4.340 -0.002 0.000 0.269 271 L C -1.223 174.642 176.870 -1.675 0.000 1.005 271 L CA -0.872 53.237 54.840 -1.218 0.000 0.819 271 L CB 2.077 43.645 42.059 -0.818 0.000 1.311 271 L HN 0.603 nan 8.230 nan 0.000 0.423 272 H N 0.836 119.099 119.070 -1.345 0.000 3.099 272 H HA 0.127 4.682 4.556 -0.002 0.000 0.342 272 H C 0.276 175.276 175.328 -0.547 0.000 1.054 272 H CA -0.995 54.539 56.048 -0.857 0.000 1.328 272 H CB 1.921 31.484 29.762 -0.332 0.000 1.876 272 H HN 0.875 nan 8.280 nan 0.000 0.495 273 C N 3.734 122.979 119.300 -0.091 0.000 2.419 273 C HA 0.221 4.680 4.460 -0.002 0.000 0.281 273 C C 1.143 176.241 174.990 0.180 0.000 1.336 273 C CA 0.078 59.167 59.018 0.118 0.000 1.770 273 C CB -1.411 26.491 27.740 0.270 0.000 1.929 273 C HN 0.722 nan 8.230 nan 0.000 0.509 274 L N -1.532 119.919 121.223 0.380 0.000 0.584 274 L HA -0.073 4.266 4.340 -0.002 0.000 0.356 274 L C -2.242 174.694 176.870 0.110 0.000 0.992 274 L CA -0.076 54.832 54.840 0.114 0.000 1.223 274 L CB -1.279 40.799 42.059 0.032 0.000 0.009 274 L HN 0.132 nan 8.230 nan 0.000 0.091 275 P HA 0.376 nan 4.420 nan 0.000 0.272 275 P C -0.986 176.161 177.300 -0.255 0.000 1.223 275 P CA -0.253 62.782 63.100 -0.109 0.000 0.784 275 P CB 1.253 32.870 31.700 -0.139 0.000 0.923 276 A N 1.900 124.485 122.820 -0.391 0.000 2.365 276 A HA 0.624 4.943 4.320 -0.002 0.000 0.318 276 A C -1.029 176.343 177.584 -0.353 0.000 1.091 276 A CA -0.566 51.164 52.037 -0.511 0.000 0.763 276 A CB 0.562 19.069 19.000 -0.823 0.000 1.248 276 A HN 0.330 nan 8.150 nan 0.000 0.442 277 F N 2.224 122.101 119.950 -0.122 0.000 2.384 277 F HA 0.287 4.813 4.527 -0.002 0.000 0.359 277 F C 1.133 176.807 175.800 -0.210 0.000 1.143 277 F CA -0.229 57.656 58.000 -0.192 0.000 1.216 277 F CB 0.236 39.140 39.000 -0.160 0.000 1.512 277 F HN 0.804 nan 8.300 nan 0.000 0.573 278 H N -1.869 117.093 119.070 -0.180 0.000 2.755 278 H HA 0.371 4.926 4.556 -0.002 0.000 0.273 278 H C -0.428 174.819 175.328 -0.134 0.000 1.055 278 H CA -0.266 55.649 56.048 -0.222 0.000 1.191 278 H CB 0.364 29.830 29.762 -0.493 0.000 1.536 278 H HN 0.349 nan 8.280 nan 0.000 0.529 279 D N -0.586 119.587 120.400 -0.378 0.000 2.946 279 D HA 0.012 4.651 4.640 -0.002 0.000 0.337 279 D C -0.354 175.852 176.300 -0.156 0.000 1.332 279 D CA -0.385 53.487 54.000 -0.214 0.000 0.935 279 D CB -0.093 40.565 40.800 -0.236 0.000 1.440 279 D HN 0.083 nan 8.370 nan 0.000 0.540 280 D N -1.224 119.123 120.400 -0.089 0.000 2.358 280 D HA 0.019 4.658 4.640 -0.002 0.000 0.224 280 D C 0.510 176.769 176.300 -0.069 0.000 1.123 280 D CA -0.014 53.953 54.000 -0.056 0.000 0.833 280 D CB 0.028 40.832 40.800 0.006 0.000 0.946 280 D HN 0.154 nan 8.370 nan 0.000 0.505 281 Q N 0.572 120.309 119.800 -0.106 0.000 2.282 281 Q HA 0.118 4.457 4.340 -0.002 0.000 0.205 281 Q C 0.288 176.253 176.000 -0.058 0.000 0.915 281 Q CA 0.301 56.055 55.803 -0.081 0.000 0.949 281 Q CB 0.036 28.719 28.738 -0.091 0.000 1.035 281 Q HN 0.532 nan 8.270 nan 0.000 0.484 282 T N -5.421 109.108 114.554 -0.041 0.000 2.906 282 T HA 0.392 4.741 4.350 -0.002 0.000 0.295 282 T C 1.062 175.759 174.700 -0.004 0.000 1.075 282 T CA -0.493 61.613 62.100 0.010 0.000 1.005 282 T CB 1.793 70.722 68.868 0.102 0.000 1.136 282 T HN -0.149 nan 8.240 nan 0.000 0.498 283 T N 1.783 116.345 114.554 0.013 0.000 2.569 283 T HA -0.088 4.261 4.350 -0.002 0.000 0.263 283 T C 1.902 176.567 174.700 -0.059 0.000 1.074 283 T CA 2.263 64.357 62.100 -0.011 0.000 1.176 283 T CB -0.743 68.131 68.868 0.011 0.000 0.863 283 T HN 0.715 nan 8.240 nan 0.000 0.410 284 L N 0.037 121.230 121.223 -0.050 0.000 2.465 284 L HA 0.318 4.657 4.340 -0.002 0.000 0.224 284 L C 2.611 179.182 176.870 -0.497 0.000 1.145 284 L CA 0.991 55.710 54.840 -0.202 0.000 0.834 284 L CB -1.080 40.909 42.059 -0.116 0.000 0.944 284 L HN 0.259 nan 8.230 nan 0.000 0.451 285 G N 0.874 109.441 108.800 -0.389 0.000 2.394 285 G HA2 -0.231 3.729 3.960 -0.002 0.000 0.215 285 G HA3 -0.231 3.729 3.960 -0.002 0.000 0.215 285 G C 1.647 176.336 174.900 -0.351 0.000 1.165 285 G CA 0.716 45.488 45.100 -0.547 0.000 0.784 285 G HN 0.252 nan 8.290 nan 0.000 0.535 286 K N 1.220 121.503 120.400 -0.195 0.000 2.057 286 K HA 0.040 4.359 4.320 -0.002 0.000 0.206 286 K C 2.714 179.227 176.600 -0.145 0.000 1.050 286 K CA 2.054 58.266 56.287 -0.124 0.000 0.935 286 K CB -0.646 31.815 32.500 -0.065 0.000 0.715 286 K HN 0.259 nan 8.250 nan 0.000 0.439 287 K N 0.672 120.967 120.400 -0.174 0.000 2.009 287 K HA -0.089 4.230 4.320 -0.002 0.000 0.210 287 K C 2.362 178.843 176.600 -0.199 0.000 1.049 287 K CA 2.126 58.315 56.287 -0.162 0.000 0.929 287 K CB -0.901 31.506 32.500 -0.154 0.000 0.714 287 K HN 0.339 nan 8.250 nan 0.000 0.440 288 M N 0.182 119.583 119.600 -0.331 0.000 2.213 288 M HA -0.036 4.443 4.480 -0.002 0.000 0.263 288 M C 2.695 178.906 176.300 -0.148 0.000 1.062 288 M CA 1.419 56.547 55.300 -0.287 0.000 1.105 288 M CB -0.219 31.937 32.600 -0.740 0.000 1.385 288 M HN 0.508 nan 8.290 nan 0.000 0.417 289 A N 1.242 123.904 122.820 -0.264 0.000 1.851 289 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 289 A C 1.964 179.323 177.584 -0.375 0.000 1.195 289 A CA 2.157 54.001 52.037 -0.321 0.000 0.622 289 A CB -1.008 17.791 19.000 -0.334 0.000 0.831 289 A HN 0.681 nan 8.150 nan 0.000 0.444 290 E N -0.311 119.749 120.200 -0.233 0.000 2.268 290 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 290 E C 1.585 178.121 176.600 -0.107 0.000 0.995 290 E CA 1.188 57.534 56.400 -0.090 0.000 0.836 290 E CB -0.326 29.405 29.700 0.052 0.000 0.763 290 E HN 0.763 nan 8.360 nan 0.000 0.491 291 E N -0.252 119.866 120.200 -0.137 0.000 2.216 291 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 291 E C 0.565 176.842 176.600 -0.538 0.000 0.988 291 E CA 0.764 56.981 56.400 -0.305 0.000 0.834 291 E CB 0.087 29.598 29.700 -0.314 0.000 0.772 291 E HN 0.336 nan 8.360 nan 0.000 0.479 292 F N -0.831 119.059 119.950 -0.100 0.000 2.729 292 F HA 0.313 4.839 4.527 -0.001 0.000 0.315 292 F C 0.886 176.656 175.800 -0.050 0.000 1.102 292 F CA 0.071 58.043 58.000 -0.046 0.000 1.204 292 F CB 1.417 40.415 39.000 -0.004 0.000 1.052 292 F HN -0.086 nan 8.300 nan 0.000 0.551 293 G N 1.922 110.728 108.800 0.009 0.000 2.333 293 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.296 293 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.296 293 G C -0.488 174.394 174.900 -0.030 0.000 1.059 293 G CA -0.191 44.899 45.100 -0.017 0.000 1.050 293 G HN 0.341 nan 8.290 nan 0.000 0.508 294 L N 1.075 122.194 121.223 -0.172 0.000 2.433 294 L HA 0.461 4.800 4.340 -0.002 0.000 0.256 294 L C 0.224 176.936 176.870 -0.263 0.000 1.063 294 L CA -0.807 53.976 54.840 -0.096 0.000 0.922 294 L CB 0.973 43.040 42.059 0.014 0.000 1.238 294 L HN 0.356 nan 8.230 nan 0.000 0.466 295 H N 0.571 119.659 119.070 0.030 0.000 2.533 295 H HA 0.624 5.179 4.556 -0.001 0.000 0.343 295 H C 0.973 176.308 175.328 0.011 0.000 1.160 295 H CA 0.370 56.421 56.048 0.005 0.000 1.218 295 H CB 2.029 31.791 29.762 -0.001 0.000 1.566 295 H HN 0.593 nan 8.280 nan 0.000 0.522 296 G N 0.740 109.620 108.800 0.133 0.000 2.176 296 G HA2 0.027 3.986 3.960 -0.002 0.000 0.253 296 G HA3 0.027 3.986 3.960 -0.002 0.000 0.253 296 G C 0.429 175.361 174.900 0.053 0.000 0.979 296 G CA 0.095 45.242 45.100 0.080 0.000 0.641 296 G HN 1.365 nan 8.290 nan 0.000 0.530 297 G N -2.007 106.808 108.800 0.026 0.000 2.317 297 G HA2 0.461 4.420 3.960 -0.002 0.000 0.445 297 G HA3 0.461 4.420 3.960 -0.002 0.000 0.445 297 G C 0.115 175.006 174.900 -0.016 0.000 1.486 297 G CA 0.250 45.355 45.100 0.008 0.000 0.991 297 G HN 0.548 nan 8.290 nan 0.000 0.660 298 M N 0.039 119.594 119.600 -0.076 0.000 2.697 298 M HA 0.200 4.679 4.480 -0.002 0.000 0.168 298 M C 2.496 178.505 176.300 -0.484 0.000 1.462 298 M CA 0.577 55.735 55.300 -0.236 0.000 1.395 298 M CB -0.321 32.097 32.600 -0.304 0.000 0.849 298 M HN 0.753 nan 8.290 nan 0.000 0.492 299 E N 0.818 120.560 120.200 -0.762 0.000 2.268 299 E HA -0.028 4.321 4.350 -0.002 0.000 0.195 299 E C 0.321 176.910 176.600 -0.019 0.000 0.995 299 E CA 0.894 56.914 56.400 -0.633 0.000 0.836 299 E CB 0.043 29.366 29.700 -0.627 0.000 0.763 299 E HN 0.263 nan 8.360 nan 0.000 0.491 300 V N 1.537 121.462 119.914 0.018 0.000 2.888 300 V HA 0.333 4.452 4.120 -0.002 0.000 0.309 300 V C -0.617 175.483 176.094 0.009 0.000 1.114 300 V CA -0.209 62.107 62.300 0.027 0.000 0.940 300 V CB 2.115 33.981 31.823 0.072 0.000 1.021 300 V HN 0.351 nan 8.190 nan 0.000 0.426 301 T N 1.108 115.646 114.554 -0.027 0.000 2.904 301 T HA 0.236 4.585 4.350 -0.002 0.000 0.290 301 T C 0.786 175.515 174.700 0.049 0.000 1.018 301 T CA 0.423 62.532 62.100 0.016 0.000 1.075 301 T CB 1.143 70.017 68.868 0.010 0.000 0.986 301 T HN 0.788 nan 8.240 nan 0.000 0.523 302 D N 0.384 120.846 120.400 0.104 0.000 2.149 302 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 302 D C 1.860 178.239 176.300 0.132 0.000 0.990 302 D CA 1.585 55.699 54.000 0.190 0.000 0.839 302 D CB -0.083 40.824 40.800 0.178 0.000 0.948 302 D HN 0.868 nan 8.370 nan 0.000 0.460 303 E N -0.594 119.646 120.200 0.067 0.000 2.058 303 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 303 E C 2.046 178.643 176.600 -0.005 0.000 0.997 303 E CA 1.239 57.660 56.400 0.035 0.000 0.801 303 E CB 0.046 29.758 29.700 0.020 0.000 0.746 303 E HN 0.158 nan 8.360 nan 0.000 0.450 304 V N 0.537 120.409 119.914 -0.070 0.000 2.379 304 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 304 V C 2.052 178.018 176.094 -0.214 0.000 1.044 304 V CA 1.660 63.850 62.300 -0.183 0.000 1.036 304 V CB -0.591 31.023 31.823 -0.347 0.000 0.664 304 V HN 0.340 nan 8.190 nan 0.000 0.453 305 F N 1.154 120.904 119.950 -0.333 0.000 2.161 305 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 305 F C 2.316 178.039 175.800 -0.129 0.000 1.089 305 F CA 1.740 59.573 58.000 -0.278 0.000 1.282 305 F CB 0.137 38.882 39.000 -0.426 0.000 1.010 305 F HN 0.162 nan 8.300 nan 0.000 0.485 306 E N 0.242 120.501 120.200 0.099 0.000 2.474 306 E HA 0.062 4.411 4.350 -0.002 0.000 0.195 306 E C 1.019 177.639 176.600 0.033 0.000 1.039 306 E CA 0.478 56.933 56.400 0.092 0.000 0.881 306 E CB -0.344 29.452 29.700 0.159 0.000 0.970 306 E HN 0.366 nan 8.360 nan 0.000 0.486 307 S N 0.103 115.801 115.700 -0.002 0.000 2.596 307 S HA 0.294 4.763 4.470 -0.002 0.000 0.260 307 S C 1.429 176.032 174.600 0.005 0.000 1.336 307 S CA 0.035 58.235 58.200 0.001 0.000 0.993 307 S CB 1.499 64.692 63.200 -0.013 0.000 0.923 307 S HN 0.081 nan 8.310 nan 0.000 0.567 308 A N 0.880 123.708 122.820 0.014 0.000 2.067 308 A HA 0.232 4.551 4.320 -0.002 0.000 0.219 308 A C 2.241 179.837 177.584 0.020 0.000 1.158 308 A CA 1.406 53.455 52.037 0.021 0.000 0.661 308 A CB -1.468 17.546 19.000 0.023 0.000 0.801 308 A HN 1.332 nan 8.150 nan 0.000 0.452 309 A N -0.726 122.103 122.820 0.016 0.000 2.167 309 A HA 0.214 4.533 4.320 -0.002 0.000 0.214 309 A C 1.492 179.097 177.584 0.035 0.000 1.151 309 A CA 0.853 52.906 52.037 0.026 0.000 0.735 309 A CB -0.465 18.555 19.000 0.034 0.000 0.802 309 A HN 0.432 nan 8.150 nan 0.000 0.467 310 S N 0.355 116.063 115.700 0.014 0.000 2.505 310 S HA 0.408 4.877 4.470 -0.002 0.000 0.276 310 S C 0.567 175.091 174.600 -0.126 0.000 1.274 310 S CA -0.168 58.019 58.200 -0.022 0.000 1.053 310 S CB -0.014 63.108 63.200 -0.130 0.000 0.919 310 S HN 0.608 nan 8.310 nan 0.000 0.490 311 I N 3.451 123.888 120.570 -0.222 0.000 3.817 311 I HA 0.244 4.413 4.170 -0.002 0.000 0.325 311 I C 1.088 176.995 176.117 -0.349 0.000 1.550 311 I CA -0.492 60.656 61.300 -0.254 0.000 1.100 311 I CB 0.162 37.920 38.000 -0.404 0.000 1.216 311 I HN 0.483 nan 8.210 nan 0.000 0.481 312 V N -1.475 118.108 119.914 -0.551 0.000 2.546 312 V HA -0.216 3.904 4.120 -0.002 0.000 0.254 312 V C 1.957 177.649 176.094 -0.671 0.000 1.076 312 V CA 1.762 63.627 62.300 -0.725 0.000 1.087 312 V CB -1.257 29.942 31.823 -1.040 0.000 0.674 312 V HN 0.422 nan 8.190 nan 0.000 0.470 313 F N 0.838 120.702 119.950 -0.144 0.000 2.512 313 F HA 0.180 4.706 4.527 -0.002 0.000 0.296 313 F C 2.133 177.912 175.800 -0.034 0.000 1.110 313 F CA 0.828 58.787 58.000 -0.070 0.000 1.446 313 F CB -0.590 38.381 39.000 -0.049 0.000 1.092 313 F HN 0.178 nan 8.300 nan 0.000 0.554 314 D N -0.089 120.355 120.400 0.073 0.000 2.123 314 D HA -0.174 4.465 4.640 -0.002 0.000 0.200 314 D C 2.227 178.549 176.300 0.038 0.000 0.976 314 D CA 0.918 54.975 54.000 0.096 0.000 0.831 314 D CB -0.411 40.487 40.800 0.163 0.000 0.974 314 D HN 0.326 nan 8.370 nan 0.000 0.469 315 Q N 0.492 120.254 119.800 -0.063 0.000 2.084 315 Q HA -0.144 4.196 4.340 -0.002 0.000 0.202 315 Q C 1.993 177.958 176.000 -0.059 0.000 0.978 315 Q CA 1.643 57.387 55.803 -0.099 0.000 0.844 315 Q CB -0.029 28.577 28.738 -0.220 0.000 0.898 315 Q HN 0.170 nan 8.270 nan 0.000 0.426 316 A N 0.952 123.746 122.820 -0.045 0.000 1.902 316 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 316 A C 1.928 179.523 177.584 0.018 0.000 1.181 316 A CA 1.578 53.620 52.037 0.010 0.000 0.623 316 A CB -0.718 18.340 19.000 0.095 0.000 0.818 316 A HN 0.640 nan 8.150 nan 0.000 0.443 317 E N 0.075 120.303 120.200 0.047 0.000 2.077 317 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 317 E C 1.280 177.868 176.600 -0.019 0.000 0.989 317 E CA 1.293 57.707 56.400 0.022 0.000 0.800 317 E CB -0.187 29.572 29.700 0.099 0.000 0.746 317 E HN 0.528 nan 8.360 nan 0.000 0.452 318 N N 0.629 119.364 118.700 0.057 0.000 2.519 318 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 318 N C 1.478 176.963 175.510 -0.042 0.000 1.062 318 N CA 0.412 53.512 53.050 0.082 0.000 0.910 318 N CB -0.134 38.390 38.487 0.063 0.000 0.958 318 N HN 0.138 nan 8.380 nan 0.000 0.445 319 R N 0.361 120.811 120.500 -0.083 0.000 2.096 319 R HA -0.019 4.320 4.340 -0.002 0.000 0.235 319 R C 1.988 178.167 176.300 -0.203 0.000 1.127 319 R CA 0.581 56.612 56.100 -0.116 0.000 0.968 319 R CB -0.542 29.718 30.300 -0.066 0.000 0.861 319 R HN 0.330 nan 8.270 nan 0.000 0.440 320 M N 0.276 119.718 119.600 -0.264 0.000 2.123 320 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 320 M C 1.807 177.880 176.300 -0.380 0.000 1.069 320 M CA 1.740 56.823 55.300 -0.363 0.000 1.133 320 M CB -0.546 31.811 32.600 -0.405 0.000 1.356 320 M HN 0.141 nan 8.290 nan 0.000 0.415 321 H N -0.168 118.808 119.070 -0.157 0.000 2.387 321 H HA -0.081 4.474 4.556 -0.002 0.000 0.299 321 H C 2.062 177.260 175.328 -0.217 0.000 1.090 321 H CA 2.280 58.231 56.048 -0.162 0.000 1.332 321 H CB -1.122 28.571 29.762 -0.115 0.000 1.386 321 H HN 0.529 nan 8.280 nan 0.000 0.516 322 T N -0.967 113.512 114.554 -0.125 0.000 2.857 322 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 322 T C 2.296 176.768 174.700 -0.380 0.000 1.048 322 T CA 0.628 62.594 62.100 -0.224 0.000 1.139 322 T CB -0.541 68.213 68.868 -0.189 0.000 0.874 322 T HN 0.175 nan 8.240 nan 0.000 0.455 323 I N 1.200 121.504 120.570 -0.444 0.000 2.394 323 I HA -0.080 4.090 4.170 -0.002 0.000 0.251 323 I C 2.830 178.538 176.117 -0.681 0.000 1.136 323 I CA 1.227 62.114 61.300 -0.689 0.000 1.425 323 I CB -0.241 37.203 38.000 -0.928 0.000 1.079 323 I HN 0.264 nan 8.210 nan 0.000 0.425 324 K N 1.214 121.326 120.400 -0.481 0.000 2.057 324 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 324 K C 2.190 178.581 176.600 -0.347 0.000 1.049 324 K CA 1.456 57.519 56.287 -0.373 0.000 0.931 324 K CB -0.101 32.260 32.500 -0.232 0.000 0.714 324 K HN 0.281 nan 8.250 nan 0.000 0.440 325 A N 0.781 123.402 122.820 -0.333 0.000 1.883 325 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 325 A C 2.252 179.573 177.584 -0.439 0.000 1.186 325 A CA 1.757 53.595 52.037 -0.332 0.000 0.624 325 A CB -0.768 18.044 19.000 -0.314 0.000 0.822 325 A HN 0.181 nan 8.150 nan 0.000 0.444 326 V N -0.062 119.506 119.914 -0.576 0.000 2.287 326 V HA -0.347 3.772 4.120 -0.002 0.000 0.248 326 V C 2.678 178.432 176.094 -0.568 0.000 1.053 326 V CA 2.406 64.293 62.300 -0.689 0.000 1.027 326 V CB -0.668 30.580 31.823 -0.958 0.000 0.646 326 V HN 0.583 nan 8.190 nan 0.000 0.447 327 M N -1.066 118.140 119.600 -0.656 0.000 2.156 327 M HA -0.121 4.358 4.480 -0.002 0.000 0.264 327 M C 2.229 178.427 176.300 -0.169 0.000 1.067 327 M CA 1.400 56.376 55.300 -0.539 0.000 1.131 327 M CB -0.424 31.816 32.600 -0.601 0.000 1.368 327 M HN 0.233 nan 8.290 nan 0.000 0.416 328 V N 0.548 120.350 119.914 -0.187 0.000 2.343 328 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 328 V C 2.632 178.710 176.094 -0.027 0.000 1.051 328 V CA 2.073 64.326 62.300 -0.078 0.000 1.036 328 V CB -1.110 30.651 31.823 -0.103 0.000 0.654 328 V HN 0.512 nan 8.190 nan 0.000 0.451 329 A N 0.515 123.265 122.820 -0.117 0.000 1.933 329 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 329 A C 2.404 180.084 177.584 0.161 0.000 1.175 329 A CA 2.425 54.416 52.037 -0.078 0.000 0.628 329 A CB -0.773 17.940 19.000 -0.479 0.000 0.814 329 A HN 0.642 nan 8.150 nan 0.000 0.444 330 T N -3.975 110.695 114.554 0.194 0.000 3.057 330 T HA 0.195 4.544 4.350 -0.002 0.000 0.254 330 T C 1.310 176.195 174.700 0.307 0.000 1.094 330 T CA 0.822 63.124 62.100 0.336 0.000 1.088 330 T CB 0.031 69.206 68.868 0.511 0.000 0.934 330 T HN 0.078 nan 8.240 nan 0.000 0.497 331 L N 0.613 122.014 121.223 0.296 0.000 2.470 331 L HA 0.499 4.838 4.340 -0.002 0.000 0.219 331 L C 1.153 178.217 176.870 0.324 0.000 1.071 331 L CA 0.300 55.319 54.840 0.298 0.000 0.850 331 L CB 0.188 42.418 42.059 0.286 0.000 1.040 331 L HN 0.257 nan 8.230 nan 0.000 0.475 332 S N -0.718 115.150 115.700 0.280 0.000 2.690 332 S HA 0.582 5.051 4.470 -0.002 0.000 0.291 332 S C -0.315 174.459 174.600 0.290 0.000 1.138 332 S CA -0.521 57.828 58.200 0.248 0.000 1.013 332 S CB 0.646 63.929 63.200 0.138 0.000 1.053 332 S HN 0.249 nan 8.310 nan 0.000 0.539 333 K N 0.000 120.502 120.400 0.169 0.000 2.780 333 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 333 K CA 0.000 56.322 56.287 0.057 0.000 0.838 333 K CB 0.000 32.546 32.500 0.077 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543