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 2efy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVEGAIGKT PVVRLAKVVE PDMAEVWVKL EGLNPGGSIK DRPAWYMIKD DATA SEQUENCE AEERGILRPG SGQVIVEPTS GNTGIGLAMI AASRGYRLIL TMPAQMSEER DATA SEQUENCE KRVLKAFGAE LVLTDPERRM LAAREEALRL KEELGAFMPD QFKNPANVRA DATA SEQUENCE HYETTGPELY EALEGRIDAF VYGSGTGGTI TGVGRYLKER IPHVKVIAVE DATA SEQUENCE PARSNVLSGG KMGQHGFQGM GPGFIPENLD LSLLDGVIQV WEEDAFPLAR DATA SEQUENCE RLAREEGLFL GMSSGGIVWA ALQVARELGP GKRVACISPD GGWKYLSTPL DATA SEQUENCE YA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 R N 1.876 122.315 120.500 -0.102 0.000 2.553 2 R HA 0.360 4.700 4.340 -0.001 0.000 0.263 2 R C 0.887 177.097 176.300 -0.149 0.000 1.066 2 R CA -0.400 55.627 56.100 -0.121 0.000 1.135 2 R CB 0.888 31.096 30.300 -0.154 0.000 1.148 2 R HN 0.740 nan 8.270 nan 0.000 0.558 3 V N 2.072 121.906 119.914 -0.134 0.000 2.317 3 V HA -0.294 3.825 4.120 -0.001 0.000 0.251 3 V C 2.207 178.175 176.094 -0.210 0.000 1.065 3 V CA 2.604 64.826 62.300 -0.130 0.000 1.049 3 V CB -0.368 31.403 31.823 -0.088 0.000 0.651 3 V HN 0.809 nan 8.190 nan 0.000 0.450 4 E N 0.346 120.330 120.200 -0.360 0.000 2.160 4 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 4 E C 2.242 178.560 176.600 -0.469 0.000 0.991 4 E CA 1.695 57.731 56.400 -0.606 0.000 0.810 4 E CB -1.230 27.696 29.700 -1.290 0.000 0.742 4 E HN 0.627 nan 8.360 nan 0.000 0.466 5 G N 1.230 109.834 108.800 -0.327 0.000 2.470 5 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.220 5 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.220 5 G C 1.608 176.445 174.900 -0.105 0.000 1.121 5 G CA 0.803 45.796 45.100 -0.178 0.000 0.766 5 G HN 0.476 nan 8.290 nan 0.000 0.553 6 A N -0.201 122.555 122.820 -0.107 0.000 2.238 6 A HA 0.459 4.778 4.320 -0.001 0.000 0.208 6 A C 0.886 178.448 177.584 -0.037 0.000 1.177 6 A CA -0.331 51.671 52.037 -0.057 0.000 0.804 6 A CB -0.137 18.833 19.000 -0.051 0.000 0.823 6 A HN 0.327 nan 8.150 nan 0.000 0.482 7 I N 0.350 120.891 120.570 -0.050 0.000 2.529 7 I HA 0.433 4.602 4.170 -0.001 0.000 0.284 7 I C 1.206 177.345 176.117 0.037 0.000 1.082 7 I CA 0.855 62.155 61.300 -0.001 0.000 1.406 7 I CB 0.573 38.579 38.000 0.009 0.000 1.405 7 I HN 0.489 nan 8.210 nan 0.000 0.548 8 G N 5.280 114.108 108.800 0.047 0.000 2.587 8 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.212 8 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.212 8 G C -0.042 174.881 174.900 0.038 0.000 1.327 8 G CA -0.547 44.582 45.100 0.048 0.000 0.898 8 G HN 0.615 nan 8.290 nan 0.000 0.551 9 K N -0.989 119.430 120.400 0.032 0.000 3.071 9 K HA -0.172 4.147 4.320 -0.001 0.000 0.265 9 K C 0.986 177.610 176.600 0.041 0.000 1.060 9 K CA 1.904 58.208 56.287 0.029 0.000 0.767 9 K CB -2.728 29.786 32.500 0.023 0.000 1.241 9 K HN 2.010 nan 8.250 nan 0.000 0.486 10 T N -0.362 114.223 114.554 0.052 0.000 2.899 10 T HA 0.467 4.816 4.350 -0.001 0.000 0.295 10 T C -1.449 173.297 174.700 0.076 0.000 1.033 10 T CA -1.286 60.855 62.100 0.068 0.000 1.084 10 T CB 1.673 70.591 68.868 0.083 0.000 0.979 10 T HN 0.009 nan 8.240 nan 0.000 0.532 11 P HA 0.453 nan 4.420 nan 0.000 0.276 11 P C -1.009 176.373 177.300 0.137 0.000 1.261 11 P CA -0.645 62.517 63.100 0.104 0.000 0.800 11 P CB 1.140 32.901 31.700 0.102 0.000 1.066 12 V N 1.205 121.226 119.914 0.178 0.000 2.656 12 V HA 0.525 4.644 4.120 -0.001 0.000 0.307 12 V C -0.480 175.816 176.094 0.336 0.000 1.051 12 V CA -0.779 61.678 62.300 0.262 0.000 0.893 12 V CB 1.915 33.905 31.823 0.278 0.000 0.999 12 V HN 0.488 nan 8.190 nan 0.000 0.426 13 V N 3.953 124.027 119.914 0.266 0.000 2.960 13 V HA 0.734 4.854 4.120 -0.001 0.000 0.315 13 V C -0.483 175.488 176.094 -0.205 0.000 1.087 13 V CA -1.100 61.251 62.300 0.085 0.000 0.982 13 V CB 1.823 33.665 31.823 0.031 0.000 1.039 13 V HN 1.026 nan 8.190 nan 0.000 0.437 14 R N 2.731 122.842 120.500 -0.648 0.000 2.295 14 R HA 0.631 4.971 4.340 -0.001 0.000 0.324 14 R C -0.801 175.202 176.300 -0.496 0.000 0.968 14 R CA -0.758 54.707 56.100 -1.058 0.000 0.837 14 R CB 1.183 30.436 30.300 -1.745 0.000 1.133 14 R HN 0.905 nan 8.270 nan 0.000 0.450 15 L N 3.825 124.836 121.223 -0.355 0.000 2.490 15 L HA 0.131 4.470 4.340 -0.001 0.000 0.274 15 L C 0.923 177.685 176.870 -0.180 0.000 1.201 15 L CA 0.240 54.965 54.840 -0.191 0.000 0.869 15 L CB 1.115 43.100 42.059 -0.124 0.000 1.123 15 L HN 0.888 nan 8.230 nan 0.000 0.484 16 A N 1.960 124.710 122.820 -0.117 0.000 2.474 16 A HA 0.170 4.489 4.320 -0.001 0.000 0.221 16 A C 1.504 179.055 177.584 -0.054 0.000 1.298 16 A CA -0.225 51.758 52.037 -0.091 0.000 1.008 16 A CB 0.340 19.289 19.000 -0.086 0.000 1.217 16 A HN 0.681 nan 8.150 nan 0.000 0.553 17 K N -0.189 120.187 120.400 -0.041 0.000 2.344 17 K HA 0.117 4.436 4.320 -0.001 0.000 0.200 17 K C 1.589 178.180 176.600 -0.015 0.000 1.132 17 K CA 1.486 57.761 56.287 -0.022 0.000 0.935 17 K CB -0.619 31.875 32.500 -0.010 0.000 1.089 17 K HN 0.456 nan 8.250 nan 0.000 0.496 18 V N 1.025 120.930 119.914 -0.014 0.000 3.510 18 V HA 0.029 4.149 4.120 -0.001 0.000 0.270 18 V C 1.187 177.267 176.094 -0.024 0.000 1.201 18 V CA -0.204 62.093 62.300 -0.005 0.000 1.166 18 V CB -1.305 30.526 31.823 0.013 0.000 0.825 18 V HN -0.024 nan 8.190 nan 0.000 0.484 19 V N -1.703 118.188 119.914 -0.039 0.000 3.170 19 V HA 0.634 4.753 4.120 -0.001 0.000 0.309 19 V C 0.016 176.087 176.094 -0.039 0.000 1.071 19 V CA -0.734 61.537 62.300 -0.049 0.000 1.063 19 V CB 1.258 33.044 31.823 -0.062 0.000 1.123 19 V HN 0.336 nan 8.190 nan 0.000 0.464 20 E N 1.795 121.971 120.200 -0.040 0.000 2.235 20 E HA 0.414 4.763 4.350 -0.001 0.000 0.265 20 E C -1.846 174.739 176.600 -0.026 0.000 0.940 20 E CA -2.085 54.297 56.400 -0.031 0.000 0.819 20 E CB 1.650 31.330 29.700 -0.033 0.000 1.206 20 E HN 0.589 nan 8.360 nan 0.000 0.409 21 P HA -0.202 nan 4.420 nan 0.000 0.216 21 P C 0.665 177.958 177.300 -0.011 0.000 1.154 21 P CA 1.982 65.074 63.100 -0.014 0.000 0.865 21 P CB 0.016 31.710 31.700 -0.010 0.000 0.789 22 D N -0.857 119.535 120.400 -0.013 0.000 2.328 22 D HA 0.214 4.853 4.640 -0.001 0.000 0.221 22 D C 1.116 177.408 176.300 -0.013 0.000 1.072 22 D CA -0.047 53.947 54.000 -0.010 0.000 0.850 22 D CB -0.393 40.401 40.800 -0.011 0.000 0.922 22 D HN 0.173 nan 8.370 nan 0.000 0.516 23 M N 0.412 120.000 119.600 -0.019 0.000 2.228 23 M HA 0.528 5.007 4.480 -0.001 0.000 0.326 23 M C 0.972 177.269 176.300 -0.006 0.000 1.122 23 M CA -0.515 54.770 55.300 -0.023 0.000 1.161 23 M CB 1.693 34.270 32.600 -0.039 0.000 1.437 23 M HN 0.260 nan 8.290 nan 0.000 0.465 24 A N 1.865 124.685 122.820 0.000 0.000 2.327 24 A HA 0.200 4.520 4.320 -0.001 0.000 0.255 24 A C -0.196 177.412 177.584 0.040 0.000 1.099 24 A CA -0.383 51.672 52.037 0.029 0.000 0.801 24 A CB 0.140 19.161 19.000 0.035 0.000 1.062 24 A HN 0.804 nan 8.150 nan 0.000 0.496 25 E N -0.709 119.546 120.200 0.093 0.000 2.383 25 E HA 0.377 4.727 4.350 -0.001 0.000 0.264 25 E C -1.130 175.541 176.600 0.119 0.000 1.050 25 E CA -0.156 56.310 56.400 0.110 0.000 0.896 25 E CB 0.953 30.834 29.700 0.302 0.000 0.982 25 E HN 0.273 nan 8.360 nan 0.000 0.424 26 V N 3.416 123.307 119.914 -0.037 0.000 2.407 26 V HA 0.252 4.371 4.120 -0.001 0.000 0.291 26 V C -1.113 174.896 176.094 -0.141 0.000 1.018 26 V CA -0.784 61.514 62.300 -0.005 0.000 0.842 26 V CB 0.484 32.281 31.823 -0.043 0.000 0.996 26 V HN 0.603 nan 8.190 nan 0.000 0.426 27 W N 3.483 124.805 121.300 0.036 0.000 2.573 27 W HA 0.763 5.422 4.660 -0.001 0.000 0.326 27 W C -0.631 175.928 176.519 0.067 0.000 1.049 27 W CA -0.724 56.650 57.345 0.049 0.000 1.220 27 W CB 2.015 31.504 29.460 0.049 0.000 1.373 27 W HN 0.298 nan 8.180 nan 0.000 0.507 28 V N 2.994 123.062 119.914 0.256 0.000 2.487 28 V HA 0.348 4.468 4.120 -0.001 0.000 0.298 28 V C -0.272 175.951 176.094 0.215 0.000 1.028 28 V CA -1.667 60.753 62.300 0.201 0.000 0.860 28 V CB 1.464 33.361 31.823 0.124 0.000 0.991 28 V HN 0.425 nan 8.190 nan 0.000 0.427 29 K N 4.611 125.138 120.400 0.212 0.000 2.248 29 K HA 0.526 4.846 4.320 -0.001 0.000 0.281 29 K C -0.661 176.038 176.600 0.165 0.000 1.054 29 K CA -0.549 55.849 56.287 0.185 0.000 0.903 29 K CB 0.710 33.316 32.500 0.176 0.000 1.077 29 K HN 0.673 nan 8.250 nan 0.000 0.474 30 L N 5.468 126.780 121.223 0.148 0.000 2.375 30 L HA 0.137 4.476 4.340 -0.001 0.000 0.276 30 L C 0.864 177.815 176.870 0.134 0.000 1.162 30 L CA -0.426 54.498 54.840 0.141 0.000 0.991 30 L CB 0.468 42.608 42.059 0.135 0.000 1.315 30 L HN 0.656 nan 8.230 nan 0.000 0.431 31 E N 2.036 122.321 120.200 0.143 0.000 2.478 31 E HA -0.057 4.292 4.350 -0.001 0.000 0.198 31 E C 1.914 178.593 176.600 0.131 0.000 1.046 31 E CA 0.522 57.004 56.400 0.136 0.000 0.870 31 E CB 0.359 30.152 29.700 0.155 0.000 0.818 31 E HN 0.781 nan 8.360 nan 0.000 0.527 32 G N 0.488 109.373 108.800 0.141 0.000 2.598 32 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 32 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 32 G C 1.267 176.238 174.900 0.118 0.000 1.131 32 G CA -0.042 45.145 45.100 0.145 0.000 0.785 32 G HN 0.216 nan 8.290 nan 0.000 0.539 33 L N 0.705 121.992 121.223 0.107 0.000 2.653 33 L HA 0.208 4.547 4.340 -0.001 0.000 0.232 33 L C 0.441 177.346 176.870 0.058 0.000 1.169 33 L CA -0.391 54.498 54.840 0.081 0.000 0.951 33 L CB -0.442 41.669 42.059 0.087 0.000 1.181 33 L HN 0.069 nan 8.230 nan 0.000 0.460 34 N N 0.814 119.551 118.700 0.061 0.000 2.483 34 N HA 0.153 4.893 4.740 -0.001 0.000 0.269 34 N C -1.564 173.963 175.510 0.029 0.000 1.209 34 N CA -1.254 51.824 53.050 0.047 0.000 0.969 34 N CB 1.337 39.859 38.487 0.060 0.000 1.173 34 N HN -0.224 nan 8.380 nan 0.000 0.475 35 P HA -0.115 nan 4.420 nan 0.000 0.217 35 P C 0.881 178.199 177.300 0.029 0.000 1.151 35 P CA 1.373 64.478 63.100 0.009 0.000 0.849 35 P CB 0.108 31.800 31.700 -0.013 0.000 0.787 36 G N -2.424 106.388 108.800 0.021 0.000 3.141 36 G HA2 0.298 4.258 3.960 -0.001 0.000 0.218 36 G HA3 0.298 4.258 3.960 -0.001 0.000 0.218 36 G C 1.074 176.005 174.900 0.050 0.000 1.170 36 G CA 0.356 45.473 45.100 0.029 0.000 0.769 36 G HN 0.415 nan 8.290 nan 0.000 0.546 37 G N -0.664 108.163 108.800 0.044 0.000 2.179 37 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.260 37 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.260 37 G C 0.430 175.382 174.900 0.087 0.000 0.977 37 G CA 0.973 46.102 45.100 0.049 0.000 0.641 37 G HN 1.833 nan 8.290 nan 0.000 0.533 38 S N -1.881 113.872 115.700 0.089 0.000 2.615 38 S HA 0.644 5.113 4.470 -0.001 0.000 0.269 38 S C 0.826 175.497 174.600 0.118 0.000 1.161 38 S CA 0.095 58.364 58.200 0.116 0.000 0.817 38 S CB 1.065 64.339 63.200 0.124 0.000 1.131 38 S HN 0.967 nan 8.310 nan 0.000 0.467 39 I N 1.020 121.677 120.570 0.145 0.000 2.700 39 I HA -0.081 4.088 4.170 -0.001 0.000 0.261 39 I C 1.531 177.747 176.117 0.165 0.000 1.219 39 I CA 1.043 62.443 61.300 0.166 0.000 1.463 39 I CB -0.115 38.002 38.000 0.196 0.000 1.092 39 I HN 0.555 nan 8.210 nan 0.000 0.452 40 K N 0.739 121.219 120.400 0.134 0.000 2.362 40 K HA -0.152 4.167 4.320 -0.001 0.000 0.200 40 K C 1.349 178.006 176.600 0.095 0.000 1.046 40 K CA 0.840 57.193 56.287 0.110 0.000 0.952 40 K CB -0.511 32.038 32.500 0.081 0.000 0.753 40 K HN 0.404 nan 8.250 nan 0.000 0.466 41 D N 0.850 121.304 120.400 0.090 0.000 2.116 41 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 41 D C 2.005 178.397 176.300 0.152 0.000 0.998 41 D CA 1.178 55.231 54.000 0.089 0.000 0.836 41 D CB 0.014 40.853 40.800 0.065 0.000 0.951 41 D HN 0.190 nan 8.370 nan 0.000 0.449 42 R N 0.084 120.661 120.500 0.128 0.000 2.088 42 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 42 R C -0.438 175.919 176.300 0.096 0.000 1.136 42 R CA 1.641 57.807 56.100 0.110 0.000 0.926 42 R CB -1.576 28.675 30.300 -0.081 0.000 0.837 42 R HN 0.291 nan 8.270 nan 0.000 0.429 43 P HA -0.142 nan 4.420 nan 0.000 0.215 43 P C 1.059 178.421 177.300 0.103 0.000 1.153 43 P CA 1.857 64.961 63.100 0.007 0.000 0.853 43 P CB -0.088 31.633 31.700 0.035 0.000 0.788 44 A N -0.408 122.486 122.820 0.123 0.000 1.859 44 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 44 A C 2.307 180.026 177.584 0.225 0.000 1.198 44 A CA 1.893 54.013 52.037 0.139 0.000 0.629 44 A CB -2.086 16.980 19.000 0.109 0.000 0.830 44 A HN 0.359 nan 8.150 nan 0.000 0.446 45 W N -0.951 120.381 121.300 0.053 0.000 2.335 45 W HA -0.266 4.393 4.660 -0.000 0.000 0.311 45 W C 1.953 178.485 176.519 0.022 0.000 1.213 45 W CA 1.817 59.183 57.345 0.035 0.000 1.274 45 W CB -0.338 29.145 29.460 0.039 0.000 1.148 45 W HN 0.450 nan 8.180 nan 0.000 0.498 46 Y N 0.670 120.812 120.300 -0.263 0.000 2.224 46 Y HA -0.252 4.297 4.550 -0.001 0.000 0.289 46 Y C 2.878 178.607 175.900 -0.286 0.000 1.146 46 Y CA 2.297 60.141 58.100 -0.427 0.000 1.182 46 Y CB -0.828 37.473 38.460 -0.265 0.000 0.983 46 Y HN -0.092 nan 8.280 nan 0.000 0.524 47 M N -1.281 118.332 119.600 0.021 0.000 2.229 47 M HA -0.183 4.297 4.480 -0.001 0.000 0.264 47 M C 1.863 178.180 176.300 0.028 0.000 1.063 47 M CA 1.559 56.905 55.300 0.076 0.000 1.114 47 M CB -0.295 32.396 32.600 0.151 0.000 1.387 47 M HN 0.259 nan 8.290 nan 0.000 0.420 48 I N -0.046 120.490 120.570 -0.057 0.000 2.400 48 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 48 I C 2.568 178.478 176.117 -0.345 0.000 1.109 48 I CA 0.858 62.058 61.300 -0.167 0.000 1.425 48 I CB -0.321 37.682 38.000 0.005 0.000 1.094 48 I HN 0.267 nan 8.210 nan 0.000 0.425 49 K N 1.316 121.379 120.400 -0.562 0.000 2.057 49 K HA -0.292 4.028 4.320 -0.001 0.000 0.207 49 K C 1.676 177.968 176.600 -0.513 0.000 1.049 49 K CA 2.435 58.243 56.287 -0.798 0.000 0.931 49 K CB -0.250 31.226 32.500 -1.706 0.000 0.714 49 K HN 0.251 nan 8.250 nan 0.000 0.440 50 D N -0.067 120.073 120.400 -0.433 0.000 2.144 50 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 50 D C 1.789 177.927 176.300 -0.270 0.000 0.978 50 D CA 1.341 55.175 54.000 -0.277 0.000 0.833 50 D CB 0.013 40.720 40.800 -0.155 0.000 0.961 50 D HN 0.367 nan 8.370 nan 0.000 0.470 51 A N 0.315 122.902 122.820 -0.389 0.000 1.933 51 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 51 A C 2.064 179.409 177.584 -0.398 0.000 1.175 51 A CA 1.492 53.185 52.037 -0.574 0.000 0.628 51 A CB -0.562 17.640 19.000 -1.330 0.000 0.814 51 A HN 0.351 nan 8.150 nan 0.000 0.444 52 E N -0.184 119.826 120.200 -0.317 0.000 2.072 52 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 52 E C 1.947 178.461 176.600 -0.143 0.000 0.985 52 E CA 1.248 57.543 56.400 -0.175 0.000 0.801 52 E CB -0.234 29.409 29.700 -0.096 0.000 0.750 52 E HN 0.735 nan 8.360 nan 0.000 0.452 53 E N 0.779 120.878 120.200 -0.169 0.000 2.118 53 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 53 E C 1.910 178.448 176.600 -0.103 0.000 0.992 53 E CA 0.854 57.176 56.400 -0.129 0.000 0.804 53 E CB -0.062 29.549 29.700 -0.149 0.000 0.741 53 E HN 0.131 nan 8.360 nan 0.000 0.458 54 R N -0.537 119.891 120.500 -0.120 0.000 2.313 54 R HA 0.072 4.411 4.340 -0.001 0.000 0.199 54 R C 0.969 177.222 176.300 -0.079 0.000 0.958 54 R CA 0.495 56.542 56.100 -0.089 0.000 1.047 54 R CB 0.457 30.705 30.300 -0.087 0.000 0.955 54 R HN 0.246 nan 8.270 nan 0.000 0.481 55 G N 1.054 109.801 108.800 -0.090 0.000 2.137 55 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.237 55 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.237 55 G C 0.635 175.492 174.900 -0.072 0.000 1.002 55 G CA -0.145 44.916 45.100 -0.065 0.000 0.702 55 G HN 0.223 nan 8.290 nan 0.000 0.515 56 I N -0.631 119.863 120.570 -0.128 0.000 2.703 56 I HA 0.305 4.474 4.170 -0.001 0.000 0.259 56 I C 1.414 177.443 176.117 -0.146 0.000 1.151 56 I CA 0.976 62.195 61.300 -0.135 0.000 1.470 56 I CB -0.279 37.595 38.000 -0.210 0.000 1.112 56 I HN 0.191 nan 8.210 nan 0.000 0.437 57 L N 1.030 122.138 121.223 -0.191 0.000 2.365 57 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 57 L C -0.155 176.751 176.870 0.061 0.000 1.000 57 L CA -0.496 54.286 54.840 -0.097 0.000 0.819 57 L CB 2.296 44.157 42.059 -0.331 0.000 1.284 57 L HN -0.044 nan 8.230 nan 0.000 0.418 58 R N 3.170 123.777 120.500 0.179 0.000 2.360 58 R HA 0.391 4.730 4.340 -0.001 0.000 0.318 58 R C -2.540 173.833 176.300 0.122 0.000 0.950 58 R CA -1.901 54.273 56.100 0.123 0.000 0.837 58 R CB 1.764 32.100 30.300 0.060 0.000 1.165 58 R HN 0.245 nan 8.270 nan 0.000 0.458 59 P HA -0.093 nan 4.420 nan 0.000 0.263 59 P C 0.680 177.843 177.300 -0.228 0.000 1.175 59 P CA 1.054 64.064 63.100 -0.151 0.000 0.761 59 P CB 0.576 32.257 31.700 -0.033 0.000 0.794 60 G N 2.569 111.127 108.800 -0.403 0.000 2.180 60 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.263 60 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.263 60 G C 1.201 176.001 174.900 -0.166 0.000 0.989 60 G CA 0.778 45.727 45.100 -0.251 0.000 0.692 60 G HN 0.615 nan 8.290 nan 0.000 0.526 61 S N -1.038 114.569 115.700 -0.155 0.000 2.436 61 S HA 0.347 4.816 4.470 -0.001 0.000 0.228 61 S C 2.400 176.996 174.600 -0.008 0.000 1.014 61 S CA 1.547 59.724 58.200 -0.037 0.000 0.950 61 S CB -0.046 63.175 63.200 0.036 0.000 0.784 61 S HN 2.372 nan 8.310 nan 0.000 0.504 62 G N 0.375 109.162 108.800 -0.021 0.000 2.175 62 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 62 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 62 G C -0.044 174.933 174.900 0.127 0.000 0.982 62 G CA 0.169 45.292 45.100 0.039 0.000 0.641 62 G HN 0.659 nan 8.290 nan 0.000 0.527 63 Q N -0.230 119.687 119.800 0.196 0.000 2.427 63 Q HA 0.311 4.651 4.340 -0.001 0.000 0.310 63 Q C 0.609 176.748 176.000 0.232 0.000 1.167 63 Q CA 0.643 56.580 55.803 0.225 0.000 0.991 63 Q CB 0.551 29.461 28.738 0.286 0.000 1.287 63 Q HN 0.327 nan 8.270 nan 0.000 0.443 64 V N 4.320 124.327 119.914 0.155 0.000 2.439 64 V HA 0.374 4.493 4.120 -0.001 0.000 0.282 64 V C 0.016 176.181 176.094 0.119 0.000 1.039 64 V CA -0.281 62.095 62.300 0.127 0.000 0.913 64 V CB 1.137 33.013 31.823 0.089 0.000 0.983 64 V HN 0.563 nan 8.190 nan 0.000 0.460 65 I N 4.759 125.391 120.570 0.103 0.000 2.436 65 I HA 0.584 4.753 4.170 -0.001 0.000 0.289 65 I C -0.779 175.353 176.117 0.027 0.000 1.010 65 I CA -0.725 60.621 61.300 0.077 0.000 1.098 65 I CB 2.087 40.136 38.000 0.082 0.000 1.266 65 I HN 0.397 nan 8.210 nan 0.000 0.434 66 V N 5.950 125.844 119.914 -0.032 0.000 2.709 66 V HA 0.663 4.783 4.120 -0.001 0.000 0.308 66 V C -1.384 174.667 176.094 -0.071 0.000 1.062 66 V CA -0.092 62.190 62.300 -0.030 0.000 0.901 66 V CB 2.271 34.084 31.823 -0.017 0.000 1.003 66 V HN 0.864 nan 8.190 nan 0.000 0.425 67 E N 7.304 127.483 120.200 -0.034 0.000 2.335 67 E HA 0.590 4.939 4.350 -0.001 0.000 0.280 67 E C -3.073 173.535 176.600 0.013 0.000 0.918 67 E CA -1.599 54.783 56.400 -0.030 0.000 0.765 67 E CB 3.219 32.895 29.700 -0.039 0.000 1.218 67 E HN 0.489 nan 8.360 nan 0.000 0.425 68 P HA 0.220 nan 4.420 nan 0.000 0.288 68 P C -1.031 176.324 177.300 0.092 0.000 1.363 68 P CA -0.301 62.834 63.100 0.059 0.000 0.837 68 P CB 0.953 32.689 31.700 0.060 0.000 0.981 69 T N 0.774 115.376 114.554 0.079 0.000 3.193 69 T HA 0.345 4.694 4.350 -0.001 0.000 0.332 69 T C 0.305 175.054 174.700 0.081 0.000 1.208 69 T CA -0.378 61.777 62.100 0.092 0.000 1.080 69 T CB 0.683 69.593 68.868 0.071 0.000 1.180 69 T HN 0.156 nan 8.240 nan 0.000 0.469 70 S N 2.305 118.061 115.700 0.093 0.000 2.601 70 S HA 0.587 5.056 4.470 -0.001 0.000 0.244 70 S C 0.843 175.496 174.600 0.088 0.000 1.001 70 S CA 0.025 58.274 58.200 0.082 0.000 0.984 70 S CB 0.412 63.660 63.200 0.079 0.000 0.842 70 S HN 1.020 nan 8.310 nan 0.000 0.474 71 G N 1.476 110.330 108.800 0.090 0.000 3.247 71 G HA2 0.336 4.295 3.960 -0.001 0.000 0.199 71 G HA3 0.336 4.295 3.960 -0.001 0.000 0.199 71 G C 0.221 175.170 174.900 0.082 0.000 1.172 71 G CA -0.597 44.562 45.100 0.098 0.000 0.844 71 G HN 0.159 nan 8.290 nan 0.000 0.619 72 N N 0.042 118.798 118.700 0.092 0.000 2.272 72 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 72 N C 2.206 177.748 175.510 0.054 0.000 1.014 72 N CA 1.644 54.742 53.050 0.079 0.000 0.870 72 N CB -0.259 38.290 38.487 0.103 0.000 0.975 72 N HN 0.392 nan 8.380 nan 0.000 0.433 73 T N 0.191 114.773 114.554 0.046 0.000 2.746 73 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 73 T C 1.953 176.665 174.700 0.019 0.000 1.039 73 T CA 1.426 63.541 62.100 0.025 0.000 1.142 73 T CB -0.618 68.251 68.868 0.001 0.000 0.866 73 T HN 0.388 nan 8.240 nan 0.000 0.444 74 G N 1.190 110.008 108.800 0.030 0.000 2.442 74 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 74 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 74 G C 1.514 176.418 174.900 0.006 0.000 1.141 74 G CA 0.569 45.686 45.100 0.029 0.000 0.763 74 G HN 0.499 nan 8.290 nan 0.000 0.554 75 I N 1.064 121.639 120.570 0.008 0.000 2.202 75 I HA -0.030 4.139 4.170 -0.001 0.000 0.242 75 I C 3.115 179.134 176.117 -0.164 0.000 1.091 75 I CA 0.920 62.198 61.300 -0.036 0.000 1.368 75 I CB -0.561 37.461 38.000 0.036 0.000 1.058 75 I HN 0.228 nan 8.210 nan 0.000 0.410 76 G N 1.344 110.098 108.800 -0.077 0.000 2.446 76 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 76 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 76 G C 1.724 176.568 174.900 -0.092 0.000 1.168 76 G CA 0.663 45.718 45.100 -0.075 0.000 0.771 76 G HN 0.251 nan 8.290 nan 0.000 0.551 77 L N 0.696 121.892 121.223 -0.046 0.000 2.046 77 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 77 L C 3.427 180.261 176.870 -0.060 0.000 1.077 77 L CA 1.042 55.874 54.840 -0.013 0.000 0.747 77 L CB -0.409 41.659 42.059 0.014 0.000 0.896 77 L HN 0.314 nan 8.230 nan 0.000 0.432 78 A N -0.383 122.355 122.820 -0.138 0.000 1.902 78 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 78 A C 2.342 179.689 177.584 -0.395 0.000 1.181 78 A CA 1.977 53.912 52.037 -0.169 0.000 0.623 78 A CB -0.520 18.418 19.000 -0.104 0.000 0.818 78 A HN 0.434 nan 8.150 nan 0.000 0.443 79 M N -0.512 118.626 119.600 -0.769 0.000 2.086 79 M HA -0.121 4.358 4.480 -0.001 0.000 0.261 79 M C 1.754 177.914 176.300 -0.234 0.000 1.067 79 M CA 1.807 56.645 55.300 -0.769 0.000 1.116 79 M CB -0.221 31.969 32.600 -0.684 0.000 1.348 79 M HN 0.325 nan 8.290 nan 0.000 0.407 80 I N 0.963 121.459 120.570 -0.124 0.000 2.179 80 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 80 I C 2.803 178.985 176.117 0.109 0.000 1.088 80 I CA 1.577 62.888 61.300 0.019 0.000 1.357 80 I CB -2.019 36.063 38.000 0.136 0.000 1.051 80 I HN 0.366 nan 8.210 nan 0.000 0.409 81 A N 1.051 123.947 122.820 0.126 0.000 1.917 81 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 81 A C 2.560 180.235 177.584 0.152 0.000 1.182 81 A CA 2.362 54.536 52.037 0.229 0.000 0.633 81 A CB -0.859 18.247 19.000 0.177 0.000 0.819 81 A HN 0.441 nan 8.150 nan 0.000 0.448 82 A N -1.170 121.705 122.820 0.092 0.000 1.933 82 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 82 A C 2.469 180.084 177.584 0.051 0.000 1.175 82 A CA 2.138 54.233 52.037 0.097 0.000 0.628 82 A CB -0.800 18.308 19.000 0.179 0.000 0.814 82 A HN 0.564 nan 8.150 nan 0.000 0.444 83 S N -0.550 115.168 115.700 0.030 0.000 2.371 83 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 83 S C 1.825 176.403 174.600 -0.036 0.000 1.029 83 S CA 0.896 59.089 58.200 -0.012 0.000 0.978 83 S CB -0.224 62.945 63.200 -0.052 0.000 0.833 83 S HN 0.619 nan 8.310 nan 0.000 0.466 84 R N 0.307 120.799 120.500 -0.013 0.000 2.356 84 R HA 0.240 4.579 4.340 -0.001 0.000 0.234 84 R C 1.076 177.136 176.300 -0.400 0.000 0.929 84 R CA 0.469 56.502 56.100 -0.111 0.000 1.084 84 R CB -0.069 30.295 30.300 0.106 0.000 1.105 84 R HN 0.459 nan 8.270 nan 0.000 0.515 85 G N 1.266 109.922 108.800 -0.240 0.000 2.272 85 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.280 85 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.280 85 G C -0.417 174.278 174.900 -0.343 0.000 1.067 85 G CA 0.062 45.008 45.100 -0.257 0.000 0.902 85 G HN 0.369 nan 8.290 nan 0.000 0.500 86 Y N -1.281 119.045 120.300 0.045 0.000 2.496 86 Y HA 0.631 5.181 4.550 -0.001 0.000 0.331 86 Y C 0.971 176.904 175.900 0.055 0.000 1.140 86 Y CA -1.161 56.971 58.100 0.053 0.000 1.166 86 Y CB 1.264 39.766 38.460 0.069 0.000 1.249 86 Y HN 0.140 nan 8.280 nan 0.000 0.479 87 R N 2.867 123.512 120.500 0.242 0.000 2.215 87 R HA 0.377 4.717 4.340 -0.001 0.000 0.337 87 R C -1.725 174.660 176.300 0.142 0.000 1.010 87 R CA -0.705 55.485 56.100 0.150 0.000 0.871 87 R CB 0.233 30.602 30.300 0.114 0.000 1.134 87 R HN 0.617 nan 8.270 nan 0.000 0.477 88 L N 6.324 127.621 121.223 0.124 0.000 2.307 88 L HA 0.506 4.846 4.340 -0.001 0.000 0.282 88 L C -1.028 175.886 176.870 0.074 0.000 1.051 88 L CA -0.203 54.696 54.840 0.098 0.000 0.804 88 L CB 1.304 43.419 42.059 0.094 0.000 1.197 88 L HN 0.602 nan 8.230 nan 0.000 0.431 89 I N 6.293 126.897 120.570 0.057 0.000 2.447 89 I HA 0.367 4.536 4.170 -0.001 0.000 0.287 89 I C -1.013 175.126 176.117 0.036 0.000 1.023 89 I CA -0.463 60.865 61.300 0.046 0.000 1.083 89 I CB 1.660 39.684 38.000 0.040 0.000 1.245 89 I HN 0.456 nan 8.210 nan 0.000 0.434 90 L N 5.562 126.809 121.223 0.040 0.000 2.329 90 L HA 0.599 4.939 4.340 -0.001 0.000 0.279 90 L C 0.179 177.071 176.870 0.036 0.000 1.014 90 L CA -0.619 54.244 54.840 0.037 0.000 0.814 90 L CB 2.147 44.233 42.059 0.045 0.000 1.257 90 L HN 0.582 nan 8.230 nan 0.000 0.424 91 T N 1.167 115.741 114.554 0.034 0.000 2.859 91 T HA 0.858 5.207 4.350 -0.001 0.000 0.281 91 T C -0.416 174.308 174.700 0.040 0.000 1.005 91 T CA -0.736 61.383 62.100 0.032 0.000 1.025 91 T CB 1.775 70.658 68.868 0.026 0.000 0.977 91 T HN 0.689 nan 8.240 nan 0.000 0.458 92 M N -0.117 119.505 119.600 0.037 0.000 2.790 92 M HA 0.554 5.033 4.480 -0.001 0.000 0.272 92 M C -3.415 172.905 176.300 0.035 0.000 1.168 92 M CA -2.163 53.162 55.300 0.042 0.000 0.829 92 M CB 1.127 33.756 32.600 0.047 0.000 1.675 92 M HN 0.217 nan 8.290 nan 0.000 0.505 93 P HA 0.208 nan 4.420 nan 0.000 0.269 93 P C 0.156 177.472 177.300 0.027 0.000 1.209 93 P CA 0.155 63.272 63.100 0.028 0.000 0.776 93 P CB 0.751 32.468 31.700 0.028 0.000 0.876 94 A N 2.406 125.240 122.820 0.022 0.000 2.121 94 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 94 A C 2.205 179.802 177.584 0.022 0.000 1.154 94 A CA 1.856 53.906 52.037 0.022 0.000 0.679 94 A CB -1.573 17.438 19.000 0.018 0.000 0.795 94 A HN 0.573 nan 8.150 nan 0.000 0.458 95 Q N -1.871 117.942 119.800 0.022 0.000 2.500 95 Q HA 0.391 4.730 4.340 -0.001 0.000 0.213 95 Q C 1.268 177.284 176.000 0.027 0.000 0.974 95 Q CA 1.281 57.097 55.803 0.023 0.000 0.918 95 Q CB -1.690 27.061 28.738 0.021 0.000 0.980 95 Q HN 1.179 nan 8.270 nan 0.000 0.505 96 M N 0.740 120.358 119.600 0.030 0.000 2.240 96 M HA 0.377 4.856 4.480 -0.001 0.000 0.346 96 M C 0.762 177.081 176.300 0.031 0.000 1.236 96 M CA 0.200 55.520 55.300 0.035 0.000 0.986 96 M CB -0.939 31.684 32.600 0.037 0.000 1.786 96 M HN 0.504 nan 8.290 nan 0.000 0.457 97 S N 2.424 118.144 115.700 0.032 0.000 2.558 97 S HA 0.401 4.870 4.470 -0.001 0.000 0.293 97 S C 1.406 176.021 174.600 0.025 0.000 1.292 97 S CA 0.397 58.614 58.200 0.028 0.000 1.063 97 S CB 0.263 63.478 63.200 0.026 0.000 0.831 97 S HN 1.193 nan 8.310 nan 0.000 0.499 98 E N 1.006 121.220 120.200 0.022 0.000 2.382 98 E HA 0.226 4.576 4.350 -0.001 0.000 0.190 98 E C 1.181 177.792 176.600 0.018 0.000 1.125 98 E CA 0.769 57.181 56.400 0.020 0.000 0.929 98 E CB -1.210 28.500 29.700 0.017 0.000 1.053 98 E HN 0.868 nan 8.360 nan 0.000 0.475 99 E N -0.082 120.129 120.200 0.019 0.000 2.357 99 E HA 0.217 4.566 4.350 -0.001 0.000 0.202 99 E C 2.007 178.617 176.600 0.016 0.000 0.855 99 E CA 0.550 56.960 56.400 0.016 0.000 1.048 99 E CB -0.214 29.495 29.700 0.016 0.000 1.037 99 E HN 0.260 nan 8.360 nan 0.000 0.499 100 R N 0.936 121.448 120.500 0.019 0.000 2.148 100 R HA 0.070 4.409 4.340 -0.001 0.000 0.227 100 R C 2.204 178.529 176.300 0.041 0.000 1.103 100 R CA 1.641 57.757 56.100 0.027 0.000 0.983 100 R CB -0.197 30.120 30.300 0.028 0.000 0.874 100 R HN 0.364 nan 8.270 nan 0.000 0.451 101 K N -0.776 119.646 120.400 0.036 0.000 2.097 101 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 101 K C 2.481 179.103 176.600 0.037 0.000 1.050 101 K CA 1.722 58.033 56.287 0.040 0.000 0.938 101 K CB -0.146 32.373 32.500 0.032 0.000 0.718 101 K HN 0.215 nan 8.250 nan 0.000 0.442 102 R N 1.125 121.638 120.500 0.022 0.000 2.083 102 R HA -0.094 4.245 4.340 -0.001 0.000 0.237 102 R C 2.252 178.550 176.300 -0.004 0.000 1.137 102 R CA 1.890 57.993 56.100 0.005 0.000 0.951 102 R CB -1.660 28.637 30.300 -0.005 0.000 0.851 102 R HN 0.176 nan 8.270 nan 0.000 0.434 103 V N 0.777 120.699 119.914 0.013 0.000 2.295 103 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 103 V C 2.492 178.657 176.094 0.117 0.000 1.049 103 V CA 2.166 64.476 62.300 0.016 0.000 1.024 103 V CB -0.343 31.522 31.823 0.071 0.000 0.648 103 V HN 0.600 nan 8.190 nan 0.000 0.447 104 L N -0.363 120.957 121.223 0.162 0.000 2.042 104 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 104 L C 2.710 179.688 176.870 0.180 0.000 1.076 104 L CA 2.101 57.072 54.840 0.218 0.000 0.749 104 L CB -0.693 41.445 42.059 0.132 0.000 0.893 104 L HN 0.285 nan 8.230 nan 0.000 0.432 105 K N -0.083 120.371 120.400 0.090 0.000 2.211 105 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 105 K C 2.182 178.795 176.600 0.021 0.000 1.050 105 K CA 1.020 57.341 56.287 0.057 0.000 0.945 105 K CB -0.121 32.397 32.500 0.029 0.000 0.732 105 K HN 0.275 nan 8.250 nan 0.000 0.451 106 A N 0.619 123.409 122.820 -0.050 0.000 1.972 106 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 106 A C 1.577 179.037 177.584 -0.206 0.000 1.169 106 A CA 1.130 53.055 52.037 -0.185 0.000 0.635 106 A CB -0.527 18.265 19.000 -0.346 0.000 0.810 106 A HN 0.234 nan 8.150 nan 0.000 0.446 107 F N -0.683 119.272 119.950 0.009 0.000 2.797 107 F HA 0.322 4.848 4.527 -0.001 0.000 0.302 107 F C 1.797 177.609 175.800 0.021 0.000 1.130 107 F CA 0.691 58.699 58.000 0.014 0.000 1.387 107 F CB 0.163 39.175 39.000 0.021 0.000 1.107 107 F HN 0.365 nan 8.300 nan 0.000 0.577 108 G N 0.600 109.493 108.800 0.155 0.000 2.136 108 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.242 108 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.242 108 G C 0.288 175.256 174.900 0.113 0.000 0.989 108 G CA -0.140 45.025 45.100 0.108 0.000 0.682 108 G HN 0.616 nan 8.290 nan 0.000 0.522 109 A N -0.305 122.597 122.820 0.137 0.000 2.351 109 A HA 0.651 4.970 4.320 -0.001 0.000 0.257 109 A C 0.449 178.083 177.584 0.083 0.000 1.087 109 A CA 0.435 52.538 52.037 0.111 0.000 0.798 109 A CB 0.554 19.627 19.000 0.121 0.000 1.033 109 A HN 0.612 nan 8.150 nan 0.000 0.488 110 E N 1.517 121.759 120.200 0.069 0.000 2.175 110 E HA 0.518 4.867 4.350 -0.001 0.000 0.278 110 E C -1.371 175.259 176.600 0.051 0.000 0.969 110 E CA -0.386 56.047 56.400 0.055 0.000 0.796 110 E CB 0.638 30.367 29.700 0.049 0.000 1.104 110 E HN 0.591 nan 8.360 nan 0.000 0.395 111 L N 4.193 125.443 121.223 0.045 0.000 2.296 111 L HA 0.453 4.793 4.340 -0.001 0.000 0.286 111 L C -0.688 176.202 176.870 0.034 0.000 1.023 111 L CA -1.066 53.800 54.840 0.042 0.000 0.812 111 L CB 1.655 43.740 42.059 0.042 0.000 1.223 111 L HN 0.305 nan 8.230 nan 0.000 0.421 112 V N 4.979 124.912 119.914 0.032 0.000 2.334 112 V HA 0.357 4.476 4.120 -0.001 0.000 0.281 112 V C 0.342 176.451 176.094 0.026 0.000 1.016 112 V CA -0.411 61.905 62.300 0.027 0.000 0.832 112 V CB 1.590 33.428 31.823 0.024 0.000 0.999 112 V HN 0.539 nan 8.190 nan 0.000 0.439 113 L N 4.928 126.166 121.223 0.024 0.000 2.436 113 L HA 0.652 4.991 4.340 -0.001 0.000 0.265 113 L C 0.683 177.564 176.870 0.020 0.000 1.168 113 L CA -0.021 54.833 54.840 0.023 0.000 0.815 113 L CB 1.327 43.398 42.059 0.022 0.000 1.109 113 L HN 0.753 nan 8.230 nan 0.000 0.462 114 T N -3.105 111.461 114.554 0.019 0.000 2.865 114 T HA 0.407 4.756 4.350 -0.001 0.000 0.294 114 T C -0.301 174.407 174.700 0.014 0.000 1.119 114 T CA -0.458 61.651 62.100 0.015 0.000 1.007 114 T CB 1.194 70.071 68.868 0.015 0.000 1.225 114 T HN 0.617 nan 8.240 nan 0.000 0.515 115 D N 2.152 122.558 120.400 0.010 0.000 2.554 115 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 115 D C -0.809 175.497 176.300 0.009 0.000 1.213 115 D CA -0.689 53.316 54.000 0.008 0.000 0.900 115 D CB -0.452 40.350 40.800 0.005 0.000 1.135 115 D HN 0.533 nan 8.370 nan 0.000 0.522 116 P HA -0.072 nan 4.420 nan 0.000 0.230 116 P C 1.234 178.539 177.300 0.008 0.000 1.158 116 P CA 1.609 64.716 63.100 0.011 0.000 0.769 116 P CB 0.336 32.043 31.700 0.012 0.000 0.807 117 E N 1.007 121.210 120.200 0.006 0.000 2.086 117 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 117 E C 2.143 178.743 176.600 0.001 0.000 0.975 117 E CA 0.857 57.259 56.400 0.003 0.000 0.813 117 E CB -0.911 28.790 29.700 0.002 0.000 0.768 117 E HN 0.087 nan 8.360 nan 0.000 0.457 118 R N -0.665 119.835 120.500 0.000 0.000 2.153 118 R HA 0.166 4.506 4.340 -0.001 0.000 0.218 118 R C 1.937 178.236 176.300 -0.002 0.000 1.072 118 R CA 1.938 58.036 56.100 -0.003 0.000 0.990 118 R CB -0.586 29.711 30.300 -0.004 0.000 0.889 118 R HN 0.679 nan 8.270 nan 0.000 0.452 119 R N -2.594 117.909 120.500 0.005 0.000 3.895 119 R HA -0.353 3.987 4.340 -0.001 0.000 0.431 119 R C 1.986 178.294 176.300 0.013 0.000 0.241 119 R CA 3.419 59.526 56.100 0.011 0.000 1.369 119 R CB -2.395 27.912 30.300 0.011 0.000 1.017 119 R HN 0.496 nan 8.270 nan 0.000 0.556 120 M N -0.827 118.784 119.600 0.018 0.000 2.128 120 M HA 0.204 4.683 4.480 -0.001 0.000 0.253 120 M C 3.640 179.939 176.300 -0.002 0.000 1.079 120 M CA 5.147 60.460 55.300 0.022 0.000 1.082 120 M CB -2.176 30.439 32.600 0.025 0.000 1.335 120 M HN 2.468 nan 8.290 nan 0.000 0.401 121 L N -0.651 120.560 121.223 -0.019 0.000 1.994 121 L HA 0.302 4.641 4.340 -0.001 0.000 0.208 121 L C 3.005 179.864 176.870 -0.018 0.000 1.071 121 L CA 3.246 58.066 54.840 -0.033 0.000 0.745 121 L CB -2.233 39.804 42.059 -0.038 0.000 0.892 121 L HN 1.046 nan 8.230 nan 0.000 0.431 122 A N -0.676 122.139 122.820 -0.009 0.000 1.908 122 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 122 A C 2.832 180.417 177.584 0.003 0.000 1.181 122 A CA 2.743 54.778 52.037 -0.003 0.000 0.627 122 A CB -1.099 17.901 19.000 0.001 0.000 0.818 122 A HN 1.436 nan 8.150 nan 0.000 0.445 123 A N -0.320 122.506 122.820 0.011 0.000 1.883 123 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 123 A C 2.272 179.865 177.584 0.016 0.000 1.186 123 A CA 2.025 54.074 52.037 0.020 0.000 0.624 123 A CB -0.538 18.483 19.000 0.035 0.000 0.822 123 A HN 0.578 nan 8.150 nan 0.000 0.444 124 R N -0.177 120.329 120.500 0.010 0.000 2.081 124 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 124 R C 2.093 178.389 176.300 -0.007 0.000 1.131 124 R CA 1.741 57.843 56.100 0.002 0.000 0.960 124 R CB -0.308 29.984 30.300 -0.014 0.000 0.856 124 R HN 0.710 nan 8.270 nan 0.000 0.436 125 E N 0.021 120.214 120.200 -0.011 0.000 2.049 125 E HA -0.273 4.076 4.350 -0.001 0.000 0.198 125 E C 1.907 178.504 176.600 -0.006 0.000 1.007 125 E CA 1.626 58.019 56.400 -0.012 0.000 0.809 125 E CB -0.124 29.569 29.700 -0.012 0.000 0.749 125 E HN 0.314 nan 8.360 nan 0.000 0.450 126 E N 1.065 121.265 120.200 -0.001 0.000 2.085 126 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 126 E C 1.861 178.463 176.600 0.003 0.000 0.994 126 E CA 1.513 57.914 56.400 0.003 0.000 0.801 126 E CB -0.287 29.418 29.700 0.008 0.000 0.743 126 E HN 0.247 nan 8.360 nan 0.000 0.453 127 A N 0.509 123.330 122.820 0.002 0.000 1.902 127 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 127 A C 2.368 179.946 177.584 -0.011 0.000 1.181 127 A CA 1.582 53.617 52.037 -0.003 0.000 0.623 127 A CB -0.817 18.180 19.000 -0.004 0.000 0.818 127 A HN 0.351 nan 8.150 nan 0.000 0.443 128 L N -1.167 120.049 121.223 -0.012 0.000 2.046 128 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 128 L C 2.809 179.674 176.870 -0.008 0.000 1.077 128 L CA 1.836 56.668 54.840 -0.014 0.000 0.747 128 L CB -0.504 41.546 42.059 -0.015 0.000 0.896 128 L HN 0.464 nan 8.230 nan 0.000 0.432 129 R N 0.643 121.140 120.500 -0.004 0.000 2.070 129 R HA -0.176 4.164 4.340 -0.001 0.000 0.233 129 R C 2.386 178.688 176.300 0.003 0.000 1.137 129 R CA 1.529 57.629 56.100 -0.000 0.000 0.945 129 R CB -0.308 29.993 30.300 0.001 0.000 0.845 129 R HN 0.273 nan 8.270 nan 0.000 0.430 130 L N 1.051 122.277 121.223 0.004 0.000 2.079 130 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 130 L C 2.777 179.653 176.870 0.009 0.000 1.081 130 L CA 1.724 56.569 54.840 0.009 0.000 0.752 130 L CB -0.517 41.549 42.059 0.010 0.000 0.896 130 L HN 0.297 nan 8.230 nan 0.000 0.433 131 K N 0.429 120.829 120.400 0.001 0.000 2.032 131 K HA -0.291 4.029 4.320 -0.001 0.000 0.209 131 K C 2.083 178.689 176.600 0.011 0.000 1.048 131 K CA 2.079 58.366 56.287 0.000 0.000 0.927 131 K CB -0.008 32.482 32.500 -0.017 0.000 0.712 131 K HN 0.161 nan 8.250 nan 0.000 0.441 132 E N 1.090 121.294 120.200 0.007 0.000 2.031 132 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 132 E C 1.908 178.516 176.600 0.014 0.000 0.994 132 E CA 1.997 58.403 56.400 0.010 0.000 0.800 132 E CB -0.200 29.504 29.700 0.006 0.000 0.752 132 E HN 0.436 nan 8.360 nan 0.000 0.447 133 E N -0.273 119.935 120.200 0.013 0.000 2.058 133 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 133 E C 1.826 178.439 176.600 0.021 0.000 0.997 133 E CA 1.581 57.990 56.400 0.016 0.000 0.801 133 E CB -0.125 29.584 29.700 0.014 0.000 0.746 133 E HN 0.401 nan 8.360 nan 0.000 0.450 134 L N -0.616 120.622 121.223 0.024 0.000 2.607 134 L HA 0.276 4.615 4.340 -0.001 0.000 0.228 134 L C 1.225 178.118 176.870 0.038 0.000 1.123 134 L CA 0.182 55.042 54.840 0.032 0.000 0.890 134 L CB 0.239 42.320 42.059 0.036 0.000 1.103 134 L HN 0.333 nan 8.230 nan 0.000 0.468 135 G N 1.404 110.225 108.800 0.035 0.000 2.323 135 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.292 135 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.292 135 G C 0.327 175.262 174.900 0.059 0.000 1.040 135 G CA 0.286 45.411 45.100 0.042 0.000 0.942 135 G HN 0.513 nan 8.290 nan 0.000 0.506 136 A N -0.467 122.387 122.820 0.057 0.000 2.271 136 A HA 0.787 5.106 4.320 -0.001 0.000 0.288 136 A C 0.013 177.660 177.584 0.105 0.000 1.094 136 A CA -0.497 51.587 52.037 0.078 0.000 0.828 136 A CB 0.754 19.785 19.000 0.052 0.000 1.091 136 A HN 1.414 nan 8.150 nan 0.000 0.493 137 F N 1.094 121.027 119.950 -0.027 0.000 2.410 137 F HA 0.569 5.095 4.527 -0.001 0.000 0.348 137 F C -0.027 175.751 175.800 -0.036 0.000 1.106 137 F CA -0.829 57.143 58.000 -0.045 0.000 1.163 137 F CB 0.963 39.907 39.000 -0.093 0.000 1.129 137 F HN 0.478 nan 8.300 nan 0.000 0.516 138 M N 9.772 128.878 119.600 -0.824 0.000 2.085 138 M HA 0.344 4.823 4.480 -0.001 0.000 0.309 138 M C -2.168 173.548 176.300 -0.974 0.000 0.947 138 M CA -1.886 52.997 55.300 -0.695 0.000 0.918 138 M CB 1.814 34.235 32.600 -0.298 0.000 1.504 138 M HN 0.382 nan 8.290 nan 0.000 0.420 139 P HA -0.180 nan 4.420 nan 0.000 0.215 139 P C -0.341 176.824 177.300 -0.224 0.000 1.163 139 P CA 1.436 64.236 63.100 -0.500 0.000 0.894 139 P CB 0.094 31.671 31.700 -0.205 0.000 0.791 140 D N -1.527 118.787 120.400 -0.142 0.000 2.760 140 D HA -0.170 4.469 4.640 -0.001 0.000 0.244 140 D C 1.070 177.396 176.300 0.043 0.000 1.123 140 D CA 0.840 54.835 54.000 -0.008 0.000 0.719 140 D CB -1.423 39.369 40.800 -0.015 0.000 1.045 140 D HN 0.446 nan 8.370 nan 0.000 0.426 141 Q N -0.813 118.982 119.800 -0.008 0.000 2.290 141 Q HA -0.236 4.104 4.340 -0.001 0.000 0.211 141 Q C 1.597 177.510 176.000 -0.145 0.000 0.991 141 Q CA 1.731 57.468 55.803 -0.111 0.000 0.893 141 Q CB -0.478 28.113 28.738 -0.246 0.000 0.913 141 Q HN 0.574 nan 8.270 nan 0.000 0.428 142 F N 0.531 120.531 119.950 0.083 0.000 2.569 142 F HA 0.187 4.713 4.527 -0.001 0.000 0.295 142 F C 1.770 177.628 175.800 0.097 0.000 1.115 142 F CA 0.639 58.707 58.000 0.113 0.000 1.450 142 F CB 0.393 39.522 39.000 0.215 0.000 1.107 142 F HN -0.026 nan 8.300 nan 0.000 0.563 143 K N -1.031 119.506 120.400 0.229 0.000 2.412 143 K HA 0.070 4.389 4.320 -0.001 0.000 0.202 143 K C 0.308 176.961 176.600 0.089 0.000 1.102 143 K CA -0.134 56.240 56.287 0.146 0.000 1.027 143 K CB 0.240 32.810 32.500 0.117 0.000 0.931 143 K HN -0.117 nan 8.250 nan 0.000 0.557 144 N N 2.846 121.590 118.700 0.074 0.000 2.400 144 N HA 0.040 4.780 4.740 -0.001 0.000 0.267 144 N C -2.173 173.365 175.510 0.048 0.000 1.208 144 N CA -1.559 51.525 53.050 0.058 0.000 0.951 144 N CB 1.171 39.691 38.487 0.055 0.000 1.227 144 N HN -0.116 nan 8.380 nan 0.000 0.488 145 P HA -0.131 nan 4.420 nan 0.000 0.220 145 P C 0.684 177.997 177.300 0.021 0.000 1.144 145 P CA 1.001 64.115 63.100 0.023 0.000 0.800 145 P CB 0.258 31.967 31.700 0.015 0.000 0.772 146 A N -0.608 122.236 122.820 0.040 0.000 2.067 146 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 146 A C 2.286 179.882 177.584 0.019 0.000 1.158 146 A CA 1.376 53.448 52.037 0.059 0.000 0.661 146 A CB -1.294 17.751 19.000 0.076 0.000 0.801 146 A HN 0.159 nan 8.150 nan 0.000 0.452 147 N N 0.811 119.517 118.700 0.010 0.000 2.039 147 N HA -0.140 4.599 4.740 -0.001 0.000 0.193 147 N C 1.663 177.156 175.510 -0.028 0.000 1.044 147 N CA 2.069 55.113 53.050 -0.010 0.000 0.847 147 N CB -0.524 37.975 38.487 0.020 0.000 1.030 147 N HN 0.178 nan 8.380 nan 0.000 0.422 148 V N 1.678 121.603 119.914 0.019 0.000 2.287 148 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 148 V C 2.742 178.818 176.094 -0.030 0.000 1.053 148 V CA 2.072 64.396 62.300 0.039 0.000 1.027 148 V CB -0.652 31.172 31.823 0.001 0.000 0.646 148 V HN 0.407 nan 8.190 nan 0.000 0.447 149 R N 0.430 120.886 120.500 -0.073 0.000 2.117 149 R HA -0.195 4.144 4.340 -0.001 0.000 0.243 149 R C 2.188 178.234 176.300 -0.424 0.000 1.143 149 R CA 1.778 57.828 56.100 -0.084 0.000 0.968 149 R CB -0.502 29.814 30.300 0.027 0.000 0.863 149 R HN 0.490 nan 8.270 nan 0.000 0.444 150 A N 0.221 122.547 122.820 -0.824 0.000 1.933 150 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 150 A C 1.660 178.722 177.584 -0.869 0.000 1.175 150 A CA 1.520 52.651 52.037 -1.509 0.000 0.628 150 A CB -0.661 17.630 19.000 -1.182 0.000 0.814 150 A HN 0.498 nan 8.150 nan 0.000 0.444 151 H N -3.258 115.618 119.070 -0.323 0.000 2.512 151 H HA -0.020 4.535 4.556 -0.001 0.000 0.279 151 H C 1.775 176.990 175.328 -0.189 0.000 0.999 151 H CA 1.394 57.307 56.048 -0.226 0.000 1.283 151 H CB -0.262 29.398 29.762 -0.169 0.000 1.421 151 H HN 0.681 nan 8.280 nan 0.000 0.554 152 Y N 1.945 122.137 120.300 -0.181 0.000 2.314 152 Y HA -0.064 4.485 4.550 -0.001 0.000 0.293 152 Y C 1.844 177.607 175.900 -0.228 0.000 1.129 152 Y CA 1.132 59.148 58.100 -0.140 0.000 1.201 152 Y CB 0.329 38.749 38.460 -0.066 0.000 0.999 152 Y HN 0.099 nan 8.280 nan 0.000 0.541 153 E N -1.640 118.391 120.200 -0.283 0.000 2.364 153 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 153 E C 1.594 178.023 176.600 -0.286 0.000 0.990 153 E CA 1.127 57.351 56.400 -0.294 0.000 0.886 153 E CB 0.337 29.988 29.700 -0.082 0.000 0.866 153 E HN 0.566 nan 8.360 nan 0.000 0.493 154 T N -3.065 111.314 114.554 -0.293 0.000 3.221 154 T HA 0.019 4.369 4.350 -0.001 0.000 0.250 154 T C 2.105 176.683 174.700 -0.203 0.000 0.988 154 T CA 0.563 62.545 62.100 -0.197 0.000 1.163 154 T CB -0.385 68.430 68.868 -0.088 0.000 1.098 154 T HN -0.156 nan 8.240 nan 0.000 0.422 155 T N 1.985 116.444 114.554 -0.159 0.000 2.652 155 T HA 0.041 4.390 4.350 -0.001 0.000 0.267 155 T C 2.197 176.784 174.700 -0.189 0.000 1.039 155 T CA 1.708 63.756 62.100 -0.086 0.000 1.153 155 T CB -1.220 67.694 68.868 0.077 0.000 0.863 155 T HN 0.590 nan 8.240 nan 0.000 0.428 156 G N 2.550 111.161 108.800 -0.315 0.000 2.511 156 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 156 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 156 G C -0.658 173.912 174.900 -0.550 0.000 1.218 156 G CA 0.756 45.600 45.100 -0.425 0.000 0.788 156 G HN 0.393 nan 8.290 nan 0.000 0.560 157 P HA -0.091 nan 4.420 nan 0.000 0.216 157 P C 1.669 178.885 177.300 -0.140 0.000 1.154 157 P CA 1.561 64.282 63.100 -0.632 0.000 0.865 157 P CB -0.029 31.321 31.700 -0.582 0.000 0.789 158 E N -1.047 119.064 120.200 -0.148 0.000 2.051 158 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 158 E C 1.918 178.507 176.600 -0.019 0.000 0.991 158 E CA 0.891 57.259 56.400 -0.053 0.000 0.799 158 E CB -0.740 28.934 29.700 -0.043 0.000 0.748 158 E HN 0.092 nan 8.360 nan 0.000 0.449 159 L N 0.240 121.448 121.223 -0.025 0.000 2.046 159 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 159 L C 2.231 179.105 176.870 0.008 0.000 1.077 159 L CA 1.695 56.532 54.840 -0.005 0.000 0.747 159 L CB -0.638 41.410 42.059 -0.018 0.000 0.896 159 L HN 0.148 nan 8.230 nan 0.000 0.432 160 Y N 0.416 120.696 120.300 -0.034 0.000 2.145 160 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 160 Y C 2.672 178.560 175.900 -0.020 0.000 1.145 160 Y CA 2.304 60.411 58.100 0.012 0.000 1.148 160 Y CB -0.181 38.387 38.460 0.179 0.000 0.981 160 Y HN 0.463 nan 8.280 nan 0.000 0.507 161 E N -0.098 120.159 120.200 0.094 0.000 2.051 161 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 161 E C 2.258 178.792 176.600 -0.110 0.000 0.991 161 E CA 1.098 57.496 56.400 -0.003 0.000 0.799 161 E CB -0.358 29.377 29.700 0.058 0.000 0.748 161 E HN 0.530 nan 8.360 nan 0.000 0.449 162 A N 0.555 123.318 122.820 -0.096 0.000 1.972 162 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 162 A C 1.744 179.177 177.584 -0.252 0.000 1.169 162 A CA 0.902 52.863 52.037 -0.127 0.000 0.635 162 A CB -0.132 18.824 19.000 -0.073 0.000 0.810 162 A HN 0.286 nan 8.150 nan 0.000 0.446 163 L N -0.216 120.818 121.223 -0.315 0.000 2.685 163 L HA 0.198 4.537 4.340 -0.001 0.000 0.233 163 L C 0.297 176.919 176.870 -0.413 0.000 1.173 163 L CA 0.377 54.946 54.840 -0.452 0.000 0.961 163 L CB -1.270 40.524 42.059 -0.441 0.000 1.217 163 L HN 0.509 nan 8.230 nan 0.000 0.478 164 E N -0.273 119.708 120.200 -0.365 0.000 2.494 164 E HA -0.308 4.042 4.350 -0.001 0.000 0.249 164 E C 1.380 177.696 176.600 -0.472 0.000 1.184 164 E CA 0.474 56.671 56.400 -0.339 0.000 0.727 164 E CB -1.505 28.061 29.700 -0.223 0.000 1.281 164 E HN 0.586 nan 8.360 nan 0.000 0.405 165 G N 0.136 108.416 108.800 -0.866 0.000 2.189 165 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.267 165 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.267 165 G C 0.285 174.966 174.900 -0.366 0.000 0.975 165 G CA 0.611 45.091 45.100 -1.033 0.000 0.644 165 G HN 0.343 nan 8.290 nan 0.000 0.537 166 R N 0.166 120.490 120.500 -0.292 0.000 3.235 166 R HA 0.554 4.894 4.340 -0.001 0.000 0.232 166 R C -0.056 176.163 176.300 -0.134 0.000 1.475 166 R CA 0.039 56.045 56.100 -0.155 0.000 1.405 166 R CB 0.102 30.315 30.300 -0.144 0.000 1.266 166 R HN 0.386 nan 8.270 nan 0.000 0.650 167 I N 0.832 121.352 120.570 -0.084 0.000 2.478 167 I HA 0.154 4.323 4.170 -0.001 0.000 0.287 167 I C 0.201 176.287 176.117 -0.052 0.000 1.042 167 I CA -0.470 60.805 61.300 -0.043 0.000 1.067 167 I CB 2.331 40.327 38.000 -0.007 0.000 1.233 167 I HN 0.361 nan 8.210 nan 0.000 0.431 168 D N 4.546 124.931 120.400 -0.025 0.000 2.324 168 D HA 0.226 4.866 4.640 -0.001 0.000 0.212 168 D C 0.489 176.770 176.300 -0.032 0.000 0.984 168 D CA 0.617 54.581 54.000 -0.060 0.000 0.885 168 D CB 1.131 41.929 40.800 -0.003 0.000 0.996 168 D HN 0.547 nan 8.370 nan 0.000 0.505 169 A N 0.435 123.276 122.820 0.036 0.000 2.520 169 A HA 0.513 4.832 4.320 -0.001 0.000 0.298 169 A C -1.885 175.798 177.584 0.164 0.000 1.051 169 A CA -0.588 51.491 52.037 0.071 0.000 0.690 169 A CB 1.712 20.735 19.000 0.037 0.000 1.281 169 A HN 0.011 nan 8.150 nan 0.000 0.402 170 F N 2.536 122.498 119.950 0.020 0.000 2.493 170 F HA 0.691 5.217 4.527 -0.001 0.000 0.329 170 F C -1.103 174.730 175.800 0.056 0.000 1.126 170 F CA -0.960 57.066 58.000 0.044 0.000 0.937 170 F CB 1.862 40.886 39.000 0.041 0.000 1.146 170 F HN 0.382 nan 8.300 nan 0.000 0.442 171 V N 7.002 126.543 119.914 -0.621 0.000 2.540 171 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 171 V C -1.562 174.183 176.094 -0.582 0.000 1.035 171 V CA -0.942 61.068 62.300 -0.483 0.000 0.873 171 V CB 1.601 33.298 31.823 -0.209 0.000 0.992 171 V HN 0.726 nan 8.190 nan 0.000 0.428 172 Y N 1.919 121.885 120.300 -0.557 0.000 2.521 172 Y HA 0.637 5.186 4.550 -0.001 0.000 0.332 172 Y C 0.276 176.039 175.900 -0.228 0.000 1.121 172 Y CA -0.655 57.208 58.100 -0.395 0.000 1.037 172 Y CB 2.121 40.324 38.460 -0.429 0.000 1.330 172 Y HN 0.715 nan 8.280 nan 0.000 0.452 173 G N 3.161 111.412 108.800 -0.914 0.000 2.530 173 G HA2 0.329 4.289 3.960 -0.001 0.000 0.313 173 G HA3 0.329 4.289 3.960 -0.001 0.000 0.313 173 G C -0.388 174.161 174.900 -0.586 0.000 0.971 173 G CA -0.280 44.439 45.100 -0.635 0.000 1.237 173 G HN 0.579 nan 8.290 nan 0.000 0.446 174 S N 1.579 117.155 115.700 -0.206 0.000 2.549 174 S HA 0.484 4.953 4.470 -0.001 0.000 0.286 174 S C 1.312 175.895 174.600 -0.029 0.000 1.314 174 S CA 0.436 58.638 58.200 0.004 0.000 1.062 174 S CB 0.890 64.108 63.200 0.030 0.000 0.865 174 S HN 0.712 nan 8.310 nan 0.000 0.498 175 G N 1.987 110.819 108.800 0.053 0.000 2.446 175 G HA2 0.055 4.015 3.960 -0.001 0.000 0.202 175 G HA3 0.055 4.015 3.960 -0.001 0.000 0.202 175 G C 1.205 176.144 174.900 0.064 0.000 1.842 175 G CA 0.414 45.544 45.100 0.050 0.000 0.703 175 G HN 0.769 nan 8.290 nan 0.000 0.731 176 T N -1.782 112.749 114.554 -0.038 0.000 3.035 176 T HA 0.332 4.681 4.350 -0.001 0.000 0.268 176 T C 1.962 176.682 174.700 0.032 0.000 1.109 176 T CA 1.301 63.313 62.100 -0.148 0.000 1.119 176 T CB 0.021 68.670 68.868 -0.365 0.000 0.900 176 T HN 1.822 nan 8.240 nan 0.000 0.503 177 G N 0.105 108.931 108.800 0.044 0.000 2.195 177 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.246 177 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.246 177 G C 1.155 176.075 174.900 0.034 0.000 0.984 177 G CA 0.084 45.217 45.100 0.055 0.000 0.633 177 G HN 0.900 nan 8.290 nan 0.000 0.525 178 G N -0.006 108.808 108.800 0.022 0.000 2.418 178 G HA2 0.012 3.971 3.960 -0.001 0.000 0.217 178 G HA3 0.012 3.971 3.960 -0.001 0.000 0.217 178 G C 1.664 176.530 174.900 -0.057 0.000 1.158 178 G CA 2.465 47.599 45.100 0.057 0.000 0.771 178 G HN 0.638 nan 8.290 nan 0.000 0.545 179 T N 0.896 115.192 114.554 -0.430 0.000 2.674 179 T HA -0.063 4.287 4.350 -0.001 0.000 0.265 179 T C 2.292 176.760 174.700 -0.386 0.000 1.039 179 T CA 0.997 62.551 62.100 -0.911 0.000 1.150 179 T CB -0.155 67.955 68.868 -1.263 0.000 0.864 179 T HN 0.207 nan 8.240 nan 0.000 0.427 180 I N 0.710 121.182 120.570 -0.162 0.000 2.315 180 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 180 I C 2.302 178.481 176.117 0.104 0.000 1.117 180 I CA 1.154 62.533 61.300 0.133 0.000 1.404 180 I CB -0.102 38.018 38.000 0.199 0.000 1.071 180 I HN 0.259 nan 8.210 nan 0.000 0.419 181 T N 0.056 114.634 114.554 0.040 0.000 2.770 181 T HA -0.049 4.300 4.350 -0.001 0.000 0.263 181 T C 1.702 176.421 174.700 0.032 0.000 1.039 181 T CA 1.216 63.337 62.100 0.035 0.000 1.142 181 T CB -0.766 68.114 68.868 0.020 0.000 0.868 181 T HN 0.564 nan 8.240 nan 0.000 0.435 182 G N 1.330 110.156 108.800 0.042 0.000 2.511 182 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 182 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 182 G C 1.714 176.684 174.900 0.116 0.000 1.218 182 G CA 1.047 46.216 45.100 0.115 0.000 0.788 182 G HN 0.405 nan 8.290 nan 0.000 0.560 183 V N 1.740 121.626 119.914 -0.047 0.000 2.343 183 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 183 V C 3.176 179.165 176.094 -0.175 0.000 1.051 183 V CA 2.038 64.200 62.300 -0.229 0.000 1.036 183 V CB -1.187 30.242 31.823 -0.657 0.000 0.654 183 V HN 0.473 nan 8.190 nan 0.000 0.451 184 G N -0.124 108.631 108.800 -0.075 0.000 2.491 184 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 184 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 184 G C 1.736 176.667 174.900 0.050 0.000 1.180 184 G CA 1.115 46.235 45.100 0.033 0.000 0.774 184 G HN 0.432 nan 8.290 nan 0.000 0.562 185 R N -1.140 119.411 120.500 0.085 0.000 2.083 185 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 185 R C 2.361 178.777 176.300 0.193 0.000 1.137 185 R CA 1.495 57.659 56.100 0.106 0.000 0.951 185 R CB -0.682 29.632 30.300 0.024 0.000 0.851 185 R HN 0.475 nan 8.270 nan 0.000 0.434 186 Y N 1.580 121.985 120.300 0.175 0.000 2.081 186 Y HA -0.254 4.295 4.550 -0.001 0.000 0.280 186 Y C 1.983 177.813 175.900 -0.116 0.000 1.163 186 Y CA 1.716 59.818 58.100 0.002 0.000 1.135 186 Y CB -0.290 38.076 38.460 -0.158 0.000 0.970 186 Y HN -0.022 nan 8.280 nan 0.000 0.498 187 L N -0.322 120.880 121.223 -0.035 0.000 2.093 187 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 187 L C 2.523 179.328 176.870 -0.110 0.000 1.085 187 L CA 1.223 56.003 54.840 -0.099 0.000 0.755 187 L CB -0.583 41.453 42.059 -0.037 0.000 0.904 187 L HN 0.109 nan 8.230 nan 0.000 0.435 188 K N 0.621 120.989 120.400 -0.055 0.000 2.032 188 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 188 K C 1.883 178.445 176.600 -0.063 0.000 1.048 188 K CA 1.490 57.758 56.287 -0.031 0.000 0.927 188 K CB -0.329 32.172 32.500 0.001 0.000 0.712 188 K HN 0.454 nan 8.250 nan 0.000 0.441 189 E N 0.185 120.319 120.200 -0.110 0.000 2.160 189 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 189 E C 2.012 178.503 176.600 -0.181 0.000 0.991 189 E CA 1.201 57.519 56.400 -0.136 0.000 0.810 189 E CB -0.024 29.576 29.700 -0.166 0.000 0.742 189 E HN 0.285 nan 8.360 nan 0.000 0.466 190 R N -0.464 119.877 120.500 -0.266 0.000 2.250 190 R HA 0.163 4.503 4.340 -0.001 0.000 0.194 190 R C 0.285 176.559 176.300 -0.042 0.000 0.927 190 R CA 0.193 56.148 56.100 -0.241 0.000 1.052 190 R CB 0.984 30.943 30.300 -0.567 0.000 1.055 190 R HN 0.012 nan 8.270 nan 0.000 0.537 191 I N 1.656 122.224 120.570 -0.004 0.000 2.833 191 I HA 0.251 4.420 4.170 -0.001 0.000 0.286 191 I C -2.249 173.926 176.117 0.097 0.000 1.287 191 I CA -2.680 58.684 61.300 0.107 0.000 1.046 191 I CB 1.022 39.046 38.000 0.039 0.000 1.612 191 I HN -0.261 nan 8.210 nan 0.000 0.585 192 P HA -0.169 nan 4.420 nan 0.000 0.218 192 P C 1.231 178.625 177.300 0.157 0.000 1.146 192 P CA 1.786 64.955 63.100 0.116 0.000 0.813 192 P CB -0.029 31.723 31.700 0.087 0.000 0.778 193 H N -3.714 115.365 119.070 0.016 0.000 2.539 193 H HA 0.257 4.812 4.556 -0.001 0.000 0.267 193 H C 0.640 175.988 175.328 0.034 0.000 0.982 193 H CA -0.595 55.466 56.048 0.022 0.000 1.146 193 H CB -0.626 29.147 29.762 0.019 0.000 1.382 193 H HN -0.114 nan 8.280 nan 0.000 0.577 194 V N 2.606 122.369 119.914 -0.252 0.000 2.673 194 V HA -0.008 4.112 4.120 -0.001 0.000 0.303 194 V C -0.065 176.007 176.094 -0.038 0.000 1.046 194 V CA -0.270 61.912 62.300 -0.198 0.000 1.126 194 V CB 0.528 32.280 31.823 -0.117 0.000 0.934 194 V HN 0.327 nan 8.190 nan 0.000 0.487 195 K N 5.809 126.204 120.400 -0.009 0.000 2.234 195 K HA 0.394 4.714 4.320 -0.001 0.000 0.277 195 K C -0.821 175.825 176.600 0.077 0.000 1.038 195 K CA -0.342 55.963 56.287 0.031 0.000 0.888 195 K CB 1.587 34.099 32.500 0.020 0.000 1.091 195 K HN 0.483 nan 8.250 nan 0.000 0.467 196 V N 5.874 125.844 119.914 0.092 0.000 2.333 196 V HA 0.352 4.471 4.120 -0.001 0.000 0.274 196 V C 0.261 176.393 176.094 0.064 0.000 1.028 196 V CA -0.603 61.785 62.300 0.145 0.000 0.851 196 V CB 0.513 32.443 31.823 0.178 0.000 1.000 196 V HN 0.557 nan 8.190 nan 0.000 0.456 197 I N 4.562 125.136 120.570 0.006 0.000 2.362 197 I HA 0.642 4.811 4.170 -0.001 0.000 0.289 197 I C 0.545 176.617 176.117 -0.075 0.000 0.994 197 I CA -0.423 60.856 61.300 -0.034 0.000 1.158 197 I CB 1.766 39.738 38.000 -0.047 0.000 1.315 197 I HN 0.626 nan 8.210 nan 0.000 0.451 198 A N 6.496 129.285 122.820 -0.051 0.000 2.302 198 A HA 0.772 5.092 4.320 -0.001 0.000 0.285 198 A C -0.427 177.091 177.584 -0.110 0.000 1.105 198 A CA -0.368 51.628 52.037 -0.068 0.000 0.816 198 A CB 0.925 19.901 19.000 -0.040 0.000 1.067 198 A HN 0.475 nan 8.150 nan 0.000 0.489 199 V N 2.063 121.879 119.914 -0.163 0.000 2.588 199 V HA 0.590 4.710 4.120 -0.001 0.000 0.304 199 V C -0.254 175.675 176.094 -0.276 0.000 1.042 199 V CA -0.479 61.695 62.300 -0.210 0.000 0.877 199 V CB 1.426 33.102 31.823 -0.245 0.000 0.996 199 V HN 1.100 nan 8.190 nan 0.000 0.425 200 E N 4.494 124.510 120.200 -0.306 0.000 2.408 200 E HA 0.629 4.979 4.350 -0.001 0.000 0.275 200 E C -3.183 173.120 176.600 -0.495 0.000 0.935 200 E CA -2.569 53.611 56.400 -0.367 0.000 0.775 200 E CB 2.732 32.275 29.700 -0.262 0.000 1.277 200 E HN 0.343 nan 8.360 nan 0.000 0.455 201 P HA 0.031 nan 4.420 nan 0.000 0.268 201 P C 0.085 177.070 177.300 -0.524 0.000 1.204 201 P CA 0.336 63.066 63.100 -0.615 0.000 0.768 201 P CB 1.025 32.274 31.700 -0.751 0.000 0.842 202 A N 4.649 127.057 122.820 -0.688 0.000 1.972 202 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 202 A C 1.739 178.921 177.584 -0.671 0.000 1.169 202 A CA 1.269 52.779 52.037 -0.878 0.000 0.635 202 A CB -0.667 17.174 19.000 -1.931 0.000 0.810 202 A HN 0.481 nan 8.150 nan 0.000 0.446 203 R N -0.812 119.379 120.500 -0.515 0.000 2.328 203 R HA 0.126 4.465 4.340 -0.001 0.000 0.200 203 R C 0.182 176.417 176.300 -0.108 0.000 0.983 203 R CA 0.735 56.687 56.100 -0.246 0.000 1.062 203 R CB -0.035 30.205 30.300 -0.100 0.000 0.956 203 R HN 0.297 nan 8.270 nan 0.000 0.479 204 S N 1.482 117.089 115.700 -0.156 0.000 2.645 204 S HA 0.027 4.496 4.470 -0.001 0.000 0.168 204 S C -0.888 173.628 174.600 -0.141 0.000 0.988 204 S CA -0.777 57.379 58.200 -0.074 0.000 1.132 204 S CB -0.281 62.951 63.200 0.053 0.000 1.691 204 S HN 0.367 nan 8.310 nan 0.000 0.457 205 N N 2.176 120.784 118.700 -0.154 0.000 3.303 205 N HA 0.033 4.773 4.740 -0.001 0.000 0.304 205 N C 1.362 176.817 175.510 -0.092 0.000 1.302 205 N CA 0.065 53.023 53.050 -0.152 0.000 1.213 205 N CB 0.177 38.562 38.487 -0.170 0.000 1.481 205 N HN 0.411 nan 8.380 nan 0.000 0.546 206 V N -1.751 118.119 119.914 -0.073 0.000 2.626 206 V HA -0.112 4.008 4.120 -0.001 0.000 0.252 206 V C 1.900 177.971 176.094 -0.037 0.000 1.067 206 V CA 0.939 63.216 62.300 -0.038 0.000 1.081 206 V CB -0.720 31.095 31.823 -0.014 0.000 0.686 206 V HN 0.337 nan 8.190 nan 0.000 0.468 207 L N 0.436 121.624 121.223 -0.058 0.000 2.313 207 L HA 0.039 4.378 4.340 -0.001 0.000 0.214 207 L C 2.440 179.285 176.870 -0.041 0.000 1.119 207 L CA 1.220 56.032 54.840 -0.047 0.000 0.809 207 L CB -0.380 41.642 42.059 -0.061 0.000 0.933 207 L HN 0.322 nan 8.230 nan 0.000 0.449 208 S N -0.751 114.919 115.700 -0.051 0.000 2.548 208 S HA 0.220 4.690 4.470 -0.001 0.000 0.215 208 S C 1.463 176.048 174.600 -0.025 0.000 0.976 208 S CA 0.712 58.888 58.200 -0.040 0.000 0.908 208 S CB 0.753 63.920 63.200 -0.054 0.000 0.781 208 S HN 0.632 nan 8.310 nan 0.000 0.519 209 G N 0.894 109.680 108.800 -0.024 0.000 2.284 209 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.201 209 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.201 209 G C 0.499 175.390 174.900 -0.014 0.000 0.998 209 G CA -0.268 44.825 45.100 -0.013 0.000 0.651 209 G HN 0.740 nan 8.290 nan 0.000 0.489 210 G N 0.137 108.921 108.800 -0.026 0.000 2.466 210 G HA2 0.484 4.443 3.960 -0.001 0.000 0.279 210 G HA3 0.484 4.443 3.960 -0.001 0.000 0.279 210 G C 0.103 174.991 174.900 -0.019 0.000 1.410 210 G CA 0.925 46.009 45.100 -0.027 0.000 1.065 210 G HN 0.935 nan 8.290 nan 0.000 0.547 211 K N -1.467 118.922 120.400 -0.018 0.000 2.385 211 K HA 0.527 4.846 4.320 -0.001 0.000 0.248 211 K C 0.235 176.834 176.600 -0.001 0.000 0.955 211 K CA -0.871 55.413 56.287 -0.004 0.000 0.816 211 K CB 1.567 34.068 32.500 0.002 0.000 1.250 211 K HN 0.531 nan 8.250 nan 0.000 0.434 212 M N 1.790 121.401 119.600 0.019 0.000 2.247 212 M HA 0.303 4.782 4.480 -0.001 0.000 0.318 212 M C -0.188 176.132 176.300 0.033 0.000 1.054 212 M CA 1.546 56.868 55.300 0.037 0.000 1.117 212 M CB -0.046 32.588 32.600 0.056 0.000 1.515 212 M HN 0.829 nan 8.290 nan 0.000 0.442 213 G N 2.829 111.663 108.800 0.057 0.000 2.489 213 G HA2 0.252 4.211 3.960 -0.001 0.000 0.291 213 G HA3 0.252 4.211 3.960 -0.001 0.000 0.291 213 G C -1.936 173.008 174.900 0.074 0.000 1.487 213 G CA -0.824 44.305 45.100 0.048 0.000 0.795 213 G HN 0.623 nan 8.290 nan 0.000 0.513 214 Q N 0.195 120.012 119.800 0.028 0.000 2.364 214 Q HA 0.396 4.735 4.340 -0.001 0.000 0.267 214 Q C -0.153 175.869 176.000 0.036 0.000 0.999 214 Q CA 0.475 56.265 55.803 -0.021 0.000 0.886 214 Q CB 1.158 29.880 28.738 -0.026 0.000 1.243 214 Q HN 0.910 nan 8.270 nan 0.000 0.415 215 H N -3.245 115.822 119.070 -0.004 0.000 3.068 215 H HA 0.413 4.968 4.556 -0.001 0.000 0.342 215 H C 0.148 175.458 175.328 -0.030 0.000 1.284 215 H CA -0.450 55.589 56.048 -0.016 0.000 1.181 215 H CB 0.443 30.235 29.762 0.051 0.000 1.898 215 H HN 0.556 nan 8.280 nan 0.000 0.540 216 G N 0.513 109.306 108.800 -0.012 0.000 3.088 216 G HA2 0.075 4.034 3.960 -0.001 0.000 0.212 216 G HA3 0.075 4.034 3.960 -0.001 0.000 0.212 216 G C -0.503 174.378 174.900 -0.031 0.000 1.173 216 G CA -0.300 44.767 45.100 -0.054 0.000 0.779 216 G HN 0.408 nan 8.290 nan 0.000 0.540 217 F N 2.130 122.315 119.950 0.392 0.000 2.652 217 F HA 0.237 4.763 4.527 -0.001 0.000 0.352 217 F C 0.984 176.891 175.800 0.178 0.000 1.259 217 F CA -0.542 57.588 58.000 0.217 0.000 1.249 217 F CB 0.052 39.092 39.000 0.067 0.000 1.628 217 F HN 0.055 nan 8.300 nan 0.000 0.654 218 Q N 1.290 121.179 119.800 0.148 0.000 2.286 218 Q HA 0.289 4.629 4.340 -0.001 0.000 0.290 218 Q C 1.255 177.352 176.000 0.162 0.000 1.049 218 Q CA 0.882 56.772 55.803 0.146 0.000 0.923 218 Q CB 0.703 29.541 28.738 0.166 0.000 1.183 218 Q HN 0.962 nan 8.270 nan 0.000 0.383 219 G N 1.639 110.545 108.800 0.177 0.000 2.284 219 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 219 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 219 G C 0.079 175.052 174.900 0.120 0.000 1.009 219 G CA 0.224 45.412 45.100 0.148 0.000 0.625 219 G HN 0.634 nan 8.290 nan 0.000 0.501 220 M N -1.644 118.035 119.600 0.132 0.000 2.755 220 M HA 0.733 5.212 4.480 -0.001 0.000 0.298 220 M C 0.850 177.207 176.300 0.094 0.000 1.251 220 M CA -0.223 55.105 55.300 0.047 0.000 0.817 220 M CB 1.981 34.519 32.600 -0.104 0.000 1.760 220 M HN 1.837 nan 8.290 nan 0.000 0.473 221 G N 1.648 110.424 108.800 -0.041 0.000 2.392 221 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.290 221 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.290 221 G C -1.553 173.427 174.900 0.133 0.000 1.032 221 G CA -0.064 44.997 45.100 -0.065 0.000 1.269 221 G HN 0.759 nan 8.290 nan 0.000 0.511 222 P HA -0.006 nan 4.420 nan 0.000 0.222 222 P C 1.490 178.807 177.300 0.027 0.000 1.147 222 P CA 1.867 64.958 63.100 -0.014 0.000 0.790 222 P CB -0.002 31.518 31.700 -0.299 0.000 0.780 223 G N -0.476 108.323 108.800 -0.001 0.000 2.144 223 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 223 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 223 G C -0.097 174.914 174.900 0.184 0.000 0.988 223 G CA -0.009 45.152 45.100 0.101 0.000 0.659 223 G HN 0.572 nan 8.290 nan 0.000 0.522 224 F N -2.294 117.640 119.950 -0.028 0.000 2.858 224 F HA 0.741 5.268 4.527 -0.001 0.000 0.319 224 F C -1.201 174.588 175.800 -0.019 0.000 1.166 224 F CA -2.232 55.744 58.000 -0.041 0.000 0.899 224 F CB 0.426 39.378 39.000 -0.079 0.000 1.332 224 F HN -0.043 nan 8.300 nan 0.000 0.461 225 I N 4.072 124.741 120.570 0.166 0.000 2.291 225 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 225 I C -2.108 174.133 176.117 0.208 0.000 1.064 225 I CA -2.332 59.004 61.300 0.060 0.000 1.269 225 I CB 0.383 38.432 38.000 0.082 0.000 1.418 225 I HN 0.360 nan 8.210 nan 0.000 0.485 226 P HA 0.171 nan 4.420 nan 0.000 0.276 226 P C 0.326 177.759 177.300 0.221 0.000 1.244 226 P CA -0.352 62.925 63.100 0.295 0.000 0.801 226 P CB 1.160 33.039 31.700 0.298 0.000 1.006 227 E N 0.634 120.973 120.200 0.233 0.000 2.160 227 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 227 E C 1.419 178.086 176.600 0.111 0.000 0.991 227 E CA 1.016 57.502 56.400 0.144 0.000 0.810 227 E CB -0.155 29.621 29.700 0.125 0.000 0.742 227 E HN 0.428 nan 8.360 nan 0.000 0.466 228 N N 0.663 119.442 118.700 0.131 0.000 2.520 228 N HA -0.080 4.659 4.740 -0.001 0.000 0.185 228 N C 0.197 175.746 175.510 0.065 0.000 1.068 228 N CA 0.300 53.402 53.050 0.087 0.000 0.911 228 N CB 0.026 38.565 38.487 0.086 0.000 0.961 228 N HN 0.075 nan 8.380 nan 0.000 0.446 229 L N 1.884 123.150 121.223 0.071 0.000 2.261 229 L HA 0.194 4.533 4.340 -0.001 0.000 0.289 229 L C -0.437 176.457 176.870 0.040 0.000 1.059 229 L CA -0.489 54.381 54.840 0.050 0.000 0.816 229 L CB 0.606 42.689 42.059 0.040 0.000 1.191 229 L HN -0.157 nan 8.230 nan 0.000 0.431 230 D N 4.565 124.984 120.400 0.031 0.000 2.411 230 D HA 0.114 4.754 4.640 -0.001 0.000 0.225 230 D C 1.121 177.435 176.300 0.024 0.000 1.156 230 D CA -0.037 53.976 54.000 0.021 0.000 0.874 230 D CB 0.648 41.453 40.800 0.008 0.000 1.034 230 D HN 0.640 nan 8.370 nan 0.000 0.502 231 L N 2.646 123.882 121.223 0.022 0.000 2.083 231 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 231 L C 2.458 179.339 176.870 0.018 0.000 1.083 231 L CA 1.222 56.073 54.840 0.019 0.000 0.752 231 L CB -0.615 41.454 42.059 0.017 0.000 0.899 231 L HN 0.418 nan 8.230 nan 0.000 0.433 232 S N 0.102 115.811 115.700 0.016 0.000 2.440 232 S HA -0.184 4.285 4.470 -0.001 0.000 0.240 232 S C 1.869 176.480 174.600 0.019 0.000 1.014 232 S CA 1.063 59.272 58.200 0.014 0.000 0.980 232 S CB -0.643 62.562 63.200 0.009 0.000 0.775 232 S HN 0.419 nan 8.310 nan 0.000 0.499 233 L N 0.589 121.826 121.223 0.024 0.000 2.156 233 L HA 0.183 4.522 4.340 -0.001 0.000 0.208 233 L C 0.872 177.768 176.870 0.044 0.000 1.095 233 L CA 0.312 55.173 54.840 0.036 0.000 0.770 233 L CB -0.511 41.575 42.059 0.046 0.000 0.914 233 L HN 0.296 nan 8.230 nan 0.000 0.439 234 L N 0.945 122.191 121.223 0.038 0.000 2.490 234 L HA -0.046 4.293 4.340 -0.001 0.000 0.274 234 L C 0.404 177.289 176.870 0.026 0.000 1.201 234 L CA 0.241 55.101 54.840 0.034 0.000 0.869 234 L CB 0.250 42.321 42.059 0.021 0.000 1.123 234 L HN 0.166 nan 8.230 nan 0.000 0.484 235 D N 1.817 122.232 120.400 0.026 0.000 2.433 235 D HA 0.291 4.931 4.640 -0.001 0.000 0.211 235 D C 0.621 176.928 176.300 0.011 0.000 1.114 235 D CA 0.292 54.304 54.000 0.021 0.000 0.837 235 D CB 1.585 42.401 40.800 0.026 0.000 0.984 235 D HN 0.770 nan 8.370 nan 0.000 0.505 236 G N -0.228 108.575 108.800 0.005 0.000 2.325 236 G HA2 0.355 4.314 3.960 -0.001 0.000 0.297 236 G HA3 0.355 4.314 3.960 -0.001 0.000 0.297 236 G C -1.888 173.003 174.900 -0.015 0.000 1.448 236 G CA -0.591 44.506 45.100 -0.004 0.000 0.838 236 G HN -0.066 nan 8.290 nan 0.000 0.579 237 V N 0.724 120.625 119.914 -0.022 0.000 2.686 237 V HA 0.589 4.708 4.120 -0.001 0.000 0.306 237 V C -0.277 175.795 176.094 -0.036 0.000 1.065 237 V CA -0.590 61.687 62.300 -0.040 0.000 0.894 237 V CB 1.759 33.555 31.823 -0.046 0.000 1.004 237 V HN 0.719 nan 8.190 nan 0.000 0.424 238 I N 3.753 124.295 120.570 -0.048 0.000 2.404 238 I HA 0.436 4.605 4.170 -0.001 0.000 0.293 238 I C -0.131 175.952 176.117 -0.056 0.000 0.992 238 I CA -0.465 60.828 61.300 -0.011 0.000 1.149 238 I CB 1.925 39.939 38.000 0.023 0.000 1.315 238 I HN 0.613 nan 8.210 nan 0.000 0.446 239 Q N 5.067 124.841 119.800 -0.043 0.000 2.278 239 Q HA 0.507 4.846 4.340 -0.001 0.000 0.257 239 Q C -0.907 174.969 176.000 -0.208 0.000 0.928 239 Q CA -0.459 55.231 55.803 -0.188 0.000 0.932 239 Q CB 2.996 31.613 28.738 -0.202 0.000 1.221 239 Q HN 0.448 nan 8.270 nan 0.000 0.434 240 V N 3.264 122.921 119.914 -0.427 0.000 2.628 240 V HA 0.545 4.665 4.120 -0.001 0.000 0.306 240 V C -1.742 174.024 176.094 -0.546 0.000 1.045 240 V CA -0.621 61.364 62.300 -0.525 0.000 0.905 240 V CB 1.057 32.567 31.823 -0.522 0.000 0.997 240 V HN 0.743 nan 8.190 nan 0.000 0.436 241 W N 3.850 124.885 121.300 -0.442 0.000 2.520 241 W HA 0.584 5.243 4.660 -0.001 0.000 0.323 241 W C 1.086 177.462 176.519 -0.239 0.000 1.062 241 W CA -0.425 56.768 57.345 -0.253 0.000 1.215 241 W CB 1.428 30.712 29.460 -0.293 0.000 1.340 241 W HN 0.617 nan 8.180 nan 0.000 0.516 242 E N 1.076 121.220 120.200 -0.093 0.000 2.130 242 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 242 E C 1.513 177.748 176.600 -0.608 0.000 0.998 242 E CA 1.737 57.672 56.400 -0.774 0.000 0.806 242 E CB 0.054 29.078 29.700 -1.125 0.000 0.738 242 E HN 0.491 nan 8.360 nan 0.000 0.459 243 E N 0.382 120.410 120.200 -0.286 0.000 2.160 243 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 243 E C 1.233 177.733 176.600 -0.166 0.000 0.991 243 E CA 1.429 57.707 56.400 -0.204 0.000 0.810 243 E CB -0.009 29.593 29.700 -0.162 0.000 0.742 243 E HN 0.313 nan 8.360 nan 0.000 0.466 244 D N -0.786 119.479 120.400 -0.224 0.000 2.338 244 D HA 0.102 4.742 4.640 -0.001 0.000 0.224 244 D C 1.823 178.017 176.300 -0.178 0.000 0.967 244 D CA 1.048 54.903 54.000 -0.243 0.000 0.896 244 D CB -0.311 40.148 40.800 -0.570 0.000 1.028 244 D HN 0.163 nan 8.370 nan 0.000 0.493 245 A N 1.202 123.894 122.820 -0.214 0.000 1.858 245 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 245 A C 1.975 179.730 177.584 0.285 0.000 1.190 245 A CA 1.027 53.123 52.037 0.097 0.000 0.617 245 A CB -0.921 18.277 19.000 0.330 0.000 0.827 245 A HN 0.053 nan 8.150 nan 0.000 0.443 246 F N 0.101 120.004 119.950 -0.079 0.000 2.095 246 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 246 F C -0.222 175.526 175.800 -0.086 0.000 1.104 246 F CA 1.253 59.170 58.000 -0.139 0.000 1.232 246 F CB -2.229 36.653 39.000 -0.197 0.000 0.987 246 F HN 0.182 nan 8.300 nan 0.000 0.475 247 P HA -0.159 nan 4.420 nan 0.000 0.216 247 P C 2.089 179.456 177.300 0.113 0.000 1.150 247 P CA 1.019 64.179 63.100 0.100 0.000 0.837 247 P CB -0.064 31.681 31.700 0.076 0.000 0.786 248 L N -0.276 121.040 121.223 0.155 0.000 2.056 248 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 248 L C 2.179 179.132 176.870 0.139 0.000 1.078 248 L CA 1.924 56.869 54.840 0.175 0.000 0.749 248 L CB -1.521 40.705 42.059 0.278 0.000 0.901 248 L HN -0.128 nan 8.230 nan 0.000 0.433 249 A N -0.488 122.404 122.820 0.120 0.000 1.972 249 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 249 A C 2.429 180.086 177.584 0.121 0.000 1.169 249 A CA 1.687 53.775 52.037 0.084 0.000 0.635 249 A CB -0.530 18.442 19.000 -0.047 0.000 0.810 249 A HN 0.512 nan 8.150 nan 0.000 0.446 250 R N -0.893 119.659 120.500 0.087 0.000 2.073 250 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 250 R C 2.427 178.802 176.300 0.125 0.000 1.120 250 R CA 1.223 57.404 56.100 0.135 0.000 0.967 250 R CB -0.258 30.091 30.300 0.082 0.000 0.862 250 R HN 0.479 nan 8.270 nan 0.000 0.436 251 R N 0.581 121.141 120.500 0.101 0.000 2.096 251 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 251 R C 2.344 178.694 176.300 0.083 0.000 1.127 251 R CA 1.098 57.247 56.100 0.082 0.000 0.968 251 R CB -0.344 30.001 30.300 0.075 0.000 0.861 251 R HN 0.210 nan 8.270 nan 0.000 0.440 252 L N 0.043 121.328 121.223 0.102 0.000 2.046 252 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 252 L C 2.683 179.619 176.870 0.110 0.000 1.077 252 L CA 1.330 56.229 54.840 0.099 0.000 0.747 252 L CB -0.587 41.538 42.059 0.111 0.000 0.896 252 L HN 0.241 nan 8.230 nan 0.000 0.432 253 A N 0.013 122.926 122.820 0.154 0.000 1.855 253 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 253 A C 2.370 179.989 177.584 0.059 0.000 1.191 253 A CA 1.689 53.810 52.037 0.140 0.000 0.613 253 A CB -0.479 18.647 19.000 0.211 0.000 0.829 253 A HN 0.230 nan 8.150 nan 0.000 0.442 254 R N -0.291 120.245 120.500 0.060 0.000 2.075 254 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 254 R C 1.874 178.187 176.300 0.022 0.000 1.126 254 R CA 1.954 58.071 56.100 0.028 0.000 0.963 254 R CB -0.146 30.176 30.300 0.037 0.000 0.858 254 R HN 0.713 nan 8.270 nan 0.000 0.435 255 E N -1.150 119.068 120.200 0.031 0.000 2.340 255 E HA 0.006 4.355 4.350 -0.001 0.000 0.198 255 E C 0.959 177.568 176.600 0.016 0.000 0.961 255 E CA 0.367 56.779 56.400 0.020 0.000 0.905 255 E CB 0.554 30.266 29.700 0.021 0.000 0.884 255 E HN 0.272 nan 8.360 nan 0.000 0.491 256 E N -0.315 119.900 120.200 0.025 0.000 2.490 256 E HA 0.104 4.453 4.350 -0.001 0.000 0.209 256 E C 0.882 177.499 176.600 0.029 0.000 0.971 256 E CA 0.467 56.879 56.400 0.019 0.000 0.988 256 E CB 1.396 31.108 29.700 0.019 0.000 1.029 256 E HN 0.273 nan 8.360 nan 0.000 0.496 257 G N 2.197 111.019 108.800 0.036 0.000 2.160 257 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.251 257 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.251 257 G C 0.119 175.063 174.900 0.074 0.000 1.008 257 G CA 0.220 45.343 45.100 0.039 0.000 0.724 257 G HN 0.203 nan 8.290 nan 0.000 0.514 258 L N 0.349 121.628 121.223 0.095 0.000 2.297 258 L HA 0.466 4.806 4.340 -0.001 0.000 0.277 258 L C 0.160 177.142 176.870 0.187 0.000 1.040 258 L CA -1.099 53.817 54.840 0.127 0.000 0.867 258 L CB 0.687 42.805 42.059 0.097 0.000 1.244 258 L HN 0.158 nan 8.230 nan 0.000 0.433 259 F N 5.582 125.525 119.950 -0.012 0.000 2.515 259 F HA 0.421 4.948 4.527 -0.001 0.000 0.353 259 F C -0.351 175.448 175.800 -0.002 0.000 1.213 259 F CA -0.664 57.280 58.000 -0.094 0.000 1.194 259 F CB -0.081 38.729 39.000 -0.317 0.000 1.488 259 F HN 0.182 nan 8.300 nan 0.000 0.619 260 L N 3.392 124.587 121.223 -0.046 0.000 2.331 260 L HA 0.702 5.042 4.340 -0.001 0.000 0.268 260 L C 1.024 177.839 176.870 -0.092 0.000 1.015 260 L CA -1.277 53.522 54.840 -0.068 0.000 0.807 260 L CB 0.739 42.824 42.059 0.043 0.000 1.293 260 L HN 0.489 nan 8.230 nan 0.000 0.451 261 G N -0.447 108.330 108.800 -0.039 0.000 2.616 261 G HA2 0.315 4.274 3.960 -0.001 0.000 0.268 261 G HA3 0.315 4.274 3.960 -0.001 0.000 0.268 261 G C 0.686 175.406 174.900 -0.300 0.000 1.213 261 G CA -0.613 44.406 45.100 -0.136 0.000 0.926 261 G HN 0.672 nan 8.290 nan 0.000 0.523 262 M N 0.606 119.808 119.600 -0.663 0.000 2.080 262 M HA -0.144 4.335 4.480 -0.001 0.000 0.260 262 M C 2.883 179.184 176.300 0.002 0.000 1.068 262 M CA 2.144 57.177 55.300 -0.446 0.000 1.109 262 M CB -0.517 31.710 32.600 -0.621 0.000 1.342 262 M HN 0.622 nan 8.290 nan 0.000 0.405 263 S N -0.304 115.387 115.700 -0.014 0.000 2.399 263 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 263 S C 1.915 176.528 174.600 0.020 0.000 1.022 263 S CA 1.549 59.797 58.200 0.080 0.000 0.983 263 S CB -0.623 62.572 63.200 -0.010 0.000 0.803 263 S HN 0.372 nan 8.310 nan 0.000 0.480 264 S N 1.870 117.575 115.700 0.009 0.000 2.368 264 S HA 0.057 4.526 4.470 -0.001 0.000 0.225 264 S C 2.164 176.807 174.600 0.072 0.000 1.030 264 S CA 1.064 59.281 58.200 0.027 0.000 0.999 264 S CB -1.171 62.051 63.200 0.038 0.000 0.844 264 S HN 0.771 nan 8.310 nan 0.000 0.459 265 G N 1.271 110.138 108.800 0.112 0.000 2.446 265 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.217 265 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.217 265 G C 1.422 176.480 174.900 0.264 0.000 1.168 265 G CA 1.018 46.234 45.100 0.193 0.000 0.771 265 G HN 0.564 nan 8.290 nan 0.000 0.551 266 G N 0.750 109.710 108.800 0.267 0.000 2.394 266 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.215 266 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.215 266 G C 1.781 176.680 174.900 -0.002 0.000 1.165 266 G CA 0.699 45.809 45.100 0.017 0.000 0.784 266 G HN 0.440 nan 8.290 nan 0.000 0.535 267 I N 0.432 120.963 120.570 -0.064 0.000 2.179 267 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 267 I C 2.757 178.874 176.117 -0.001 0.000 1.088 267 I CA 0.595 61.838 61.300 -0.096 0.000 1.357 267 I CB -0.301 37.600 38.000 -0.165 0.000 1.051 267 I HN 0.010 nan 8.210 nan 0.000 0.409 268 V N -0.171 119.776 119.914 0.054 0.000 2.407 268 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 268 V C 2.123 178.263 176.094 0.076 0.000 1.055 268 V CA 1.867 64.203 62.300 0.060 0.000 1.049 268 V CB -0.733 31.137 31.823 0.078 0.000 0.662 268 V HN 0.619 nan 8.190 nan 0.000 0.455 269 W N 1.109 122.401 121.300 -0.013 0.000 2.335 269 W HA -0.261 4.398 4.660 -0.001 0.000 0.311 269 W C 2.444 178.945 176.519 -0.030 0.000 1.213 269 W CA 2.396 59.739 57.345 -0.004 0.000 1.274 269 W CB -0.337 29.135 29.460 0.020 0.000 1.148 269 W HN 0.198 nan 8.180 nan 0.000 0.498 270 A N 0.617 123.529 122.820 0.153 0.000 1.877 270 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 270 A C 2.107 179.591 177.584 -0.167 0.000 1.186 270 A CA 2.647 54.666 52.037 -0.030 0.000 0.620 270 A CB -1.635 17.384 19.000 0.031 0.000 0.822 270 A HN 0.451 nan 8.150 nan 0.000 0.443 271 A N -0.246 122.510 122.820 -0.106 0.000 1.948 271 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 271 A C 2.182 179.687 177.584 -0.133 0.000 1.177 271 A CA 1.639 53.619 52.037 -0.094 0.000 0.636 271 A CB -0.656 18.320 19.000 -0.041 0.000 0.815 271 A HN 0.498 nan 8.150 nan 0.000 0.449 272 L N -0.901 120.205 121.223 -0.195 0.000 2.046 272 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 272 L C 2.899 179.600 176.870 -0.282 0.000 1.077 272 L CA 1.273 55.976 54.840 -0.229 0.000 0.747 272 L CB -0.545 41.346 42.059 -0.281 0.000 0.896 272 L HN 0.371 nan 8.230 nan 0.000 0.432 273 Q N -0.412 119.133 119.800 -0.426 0.000 2.084 273 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 273 Q C 2.393 178.270 176.000 -0.204 0.000 0.978 273 Q CA 1.208 56.784 55.803 -0.378 0.000 0.844 273 Q CB -0.851 27.565 28.738 -0.537 0.000 0.898 273 Q HN 0.344 nan 8.270 nan 0.000 0.426 274 V N 1.348 121.163 119.914 -0.165 0.000 2.407 274 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 274 V C 2.293 178.346 176.094 -0.069 0.000 1.055 274 V CA 1.623 63.867 62.300 -0.093 0.000 1.049 274 V CB -1.076 30.704 31.823 -0.071 0.000 0.662 274 V HN 0.339 nan 8.190 nan 0.000 0.455 275 A N -0.072 122.701 122.820 -0.078 0.000 1.933 275 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 275 A C 2.406 179.960 177.584 -0.051 0.000 1.175 275 A CA 1.970 53.977 52.037 -0.049 0.000 0.628 275 A CB -0.528 18.440 19.000 -0.053 0.000 0.814 275 A HN 0.499 nan 8.150 nan 0.000 0.444 276 R N -0.386 120.067 120.500 -0.078 0.000 2.092 276 R HA -0.167 4.173 4.340 -0.001 0.000 0.231 276 R C 2.124 178.397 176.300 -0.045 0.000 1.119 276 R CA 1.714 57.775 56.100 -0.065 0.000 0.970 276 R CB -0.182 30.065 30.300 -0.088 0.000 0.864 276 R HN 0.551 nan 8.270 nan 0.000 0.440 277 E N 0.769 120.940 120.200 -0.049 0.000 2.031 277 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 277 E C 1.904 178.495 176.600 -0.015 0.000 0.994 277 E CA 1.621 58.003 56.400 -0.030 0.000 0.800 277 E CB -0.305 29.375 29.700 -0.033 0.000 0.752 277 E HN 0.387 nan 8.360 nan 0.000 0.447 278 L N -0.517 120.699 121.223 -0.011 0.000 2.056 278 L HA 0.107 4.446 4.340 -0.001 0.000 0.207 278 L C 1.538 178.413 176.870 0.007 0.000 1.078 278 L CA 0.647 55.489 54.840 0.004 0.000 0.749 278 L CB -1.270 40.795 42.059 0.011 0.000 0.901 278 L HN 0.442 nan 8.230 nan 0.000 0.433 279 G N -0.660 108.140 108.800 0.001 0.000 2.760 279 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.246 279 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.246 279 G C -2.720 172.188 174.900 0.014 0.000 1.359 279 G CA -0.976 44.126 45.100 0.004 0.000 0.861 279 G HN 0.052 nan 8.290 nan 0.000 0.541 280 P HA 0.346 nan 4.420 nan 0.000 0.269 280 P C 1.163 178.480 177.300 0.029 0.000 1.211 280 P CA 2.152 65.265 63.100 0.021 0.000 0.781 280 P CB 0.377 32.087 31.700 0.016 0.000 0.877 281 G N -0.668 108.154 108.800 0.037 0.000 2.162 281 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 281 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 281 G C 0.062 174.991 174.900 0.047 0.000 0.976 281 G CA 0.416 45.540 45.100 0.040 0.000 0.655 281 G HN 0.561 nan 8.290 nan 0.000 0.533 282 K N -0.594 119.837 120.400 0.052 0.000 2.328 282 K HA 0.830 5.149 4.320 -0.001 0.000 0.246 282 K C 0.018 176.666 176.600 0.079 0.000 0.955 282 K CA -0.719 55.601 56.287 0.055 0.000 0.817 282 K CB 1.342 33.868 32.500 0.044 0.000 1.208 282 K HN 0.216 nan 8.250 nan 0.000 0.432 283 R N 0.740 121.288 120.500 0.080 0.000 2.513 283 R HA 0.532 4.871 4.340 -0.001 0.000 0.301 283 R C -1.213 175.161 176.300 0.124 0.000 0.968 283 R CA -0.768 55.412 56.100 0.134 0.000 0.872 283 R CB 1.751 32.111 30.300 0.099 0.000 1.177 283 R HN 0.220 nan 8.270 nan 0.000 0.444 284 V N 2.591 122.606 119.914 0.169 0.000 2.398 284 V HA 0.674 4.794 4.120 -0.001 0.000 0.286 284 V C -0.182 176.041 176.094 0.215 0.000 1.026 284 V CA -0.657 61.727 62.300 0.140 0.000 0.868 284 V CB 1.583 33.453 31.823 0.079 0.000 0.982 284 V HN 0.894 nan 8.190 nan 0.000 0.443 285 A N 4.510 127.459 122.820 0.216 0.000 2.342 285 A HA 0.895 5.214 4.320 -0.001 0.000 0.323 285 A C -0.219 177.521 177.584 0.260 0.000 1.125 285 A CA -0.382 51.825 52.037 0.284 0.000 0.785 285 A CB 1.248 20.421 19.000 0.288 0.000 1.221 285 A HN 1.309 nan 8.150 nan 0.000 0.463 286 C N 0.428 119.868 119.300 0.235 0.000 3.318 286 C HA 0.897 5.356 4.460 -0.001 0.000 0.329 286 C C -0.861 174.277 174.990 0.246 0.000 1.449 286 C CA -0.906 58.198 59.018 0.143 0.000 1.397 286 C CB 0.253 28.019 27.740 0.043 0.000 1.810 286 C HN 0.766 nan 8.230 nan 0.000 0.449 287 I N 1.522 122.253 120.570 0.268 0.000 2.545 287 I HA 0.443 4.613 4.170 -0.001 0.000 0.292 287 I C -0.100 176.163 176.117 0.244 0.000 1.040 287 I CA -0.119 61.360 61.300 0.298 0.000 1.068 287 I CB 2.097 40.318 38.000 0.368 0.000 1.251 287 I HN 0.803 nan 8.210 nan 0.000 0.424 288 S N 6.483 122.299 115.700 0.193 0.000 2.404 288 S HA 0.349 4.818 4.470 -0.001 0.000 0.309 288 S C -1.778 172.926 174.600 0.174 0.000 1.076 288 S CA -1.546 56.744 58.200 0.150 0.000 1.095 288 S CB 0.821 64.099 63.200 0.130 0.000 0.972 288 S HN 0.328 nan 8.310 nan 0.000 0.484 289 P HA -0.051 nan 4.420 nan 0.000 0.216 289 P C -0.315 177.090 177.300 0.175 0.000 1.153 289 P CA 1.400 64.617 63.100 0.195 0.000 0.858 289 P CB 0.079 31.877 31.700 0.165 0.000 0.789 290 D N -4.377 116.123 120.400 0.167 0.000 2.692 290 D HA 0.359 4.998 4.640 -0.001 0.000 0.290 290 D C -0.064 176.344 176.300 0.180 0.000 1.281 290 D CA -0.869 53.243 54.000 0.188 0.000 0.804 290 D CB -0.024 40.910 40.800 0.223 0.000 1.331 290 D HN -0.034 nan 8.370 nan 0.000 0.432 291 G N -1.685 107.241 108.800 0.210 0.000 2.588 291 G HA2 0.447 4.406 3.960 -0.001 0.000 0.278 291 G HA3 0.447 4.406 3.960 -0.001 0.000 0.278 291 G C 0.804 175.668 174.900 -0.060 0.000 1.307 291 G CA -0.427 44.751 45.100 0.130 0.000 1.016 291 G HN 0.661 nan 8.290 nan 0.000 0.503 292 G N -1.759 106.525 108.800 -0.860 0.000 3.042 292 G HA2 0.076 4.035 3.960 -0.001 0.000 0.212 292 G HA3 0.076 4.035 3.960 -0.001 0.000 0.212 292 G C 1.075 175.543 174.900 -0.720 0.000 1.166 292 G CA -0.110 44.332 45.100 -1.096 0.000 0.767 292 G HN 0.582 nan 8.290 nan 0.000 0.546 293 W N 1.512 122.633 121.300 -0.297 0.000 2.321 293 W HA -0.007 4.652 4.660 -0.001 0.000 0.306 293 W C 2.181 178.661 176.519 -0.065 0.000 1.217 293 W CA 1.137 58.506 57.345 0.040 0.000 1.257 293 W CB -0.038 29.456 29.460 0.056 0.000 1.145 293 W HN 0.117 nan 8.180 nan 0.000 0.509 294 K N -0.787 119.564 120.400 -0.081 0.000 2.505 294 K HA 0.013 4.333 4.320 -0.001 0.000 0.192 294 K C -0.174 176.085 176.600 -0.567 0.000 1.025 294 K CA 0.444 56.513 56.287 -0.362 0.000 1.086 294 K CB -0.266 31.914 32.500 -0.534 0.000 0.840 294 K HN 0.298 nan 8.250 nan 0.000 0.514 295 Y N -0.388 119.968 120.300 0.092 0.000 2.706 295 Y HA 0.211 4.761 4.550 -0.001 0.000 0.255 295 Y C 1.112 177.105 175.900 0.154 0.000 1.163 295 Y CA -0.422 57.727 58.100 0.081 0.000 1.174 295 Y CB 0.186 38.661 38.460 0.024 0.000 1.200 295 Y HN -0.085 nan 8.280 nan 0.000 0.544 296 L N -0.773 120.590 121.223 0.233 0.000 2.362 296 L HA -0.139 4.200 4.340 -0.001 0.000 0.219 296 L C 1.661 178.627 176.870 0.160 0.000 1.134 296 L CA 1.117 56.087 54.840 0.218 0.000 0.807 296 L CB -0.083 42.059 42.059 0.139 0.000 0.927 296 L HN 0.203 nan 8.230 nan 0.000 0.447 297 S N -1.533 114.244 115.700 0.128 0.000 2.548 297 S HA 0.007 4.477 4.470 -0.001 0.000 0.215 297 S C 0.989 175.638 174.600 0.082 0.000 0.976 297 S CA 0.229 58.483 58.200 0.090 0.000 0.908 297 S CB -0.048 63.192 63.200 0.068 0.000 0.781 297 S HN 0.563 nan 8.310 nan 0.000 0.519 298 T N 0.926 115.537 114.554 0.095 0.000 2.882 298 T HA 0.242 4.591 4.350 -0.001 0.000 0.287 298 T C -1.779 172.923 174.700 0.005 0.000 1.014 298 T CA -1.613 60.511 62.100 0.040 0.000 1.049 298 T CB 0.900 69.766 68.868 -0.005 0.000 1.001 298 T HN -0.094 nan 8.240 nan 0.000 0.525 299 P HA -0.077 nan 4.420 nan 0.000 0.225 299 P C 1.583 178.842 177.300 -0.068 0.000 1.148 299 P CA 0.313 63.417 63.100 0.006 0.000 0.779 299 P CB -0.018 31.714 31.700 0.054 0.000 0.780 300 L N -1.131 119.926 121.223 -0.277 0.000 2.127 300 L HA -0.095 4.244 4.340 -0.001 0.000 0.211 300 L C 1.324 177.870 176.870 -0.539 0.000 1.089 300 L CA 1.809 56.275 54.840 -0.624 0.000 0.757 300 L CB -1.049 40.280 42.059 -1.216 0.000 0.899 300 L HN -0.067 nan 8.230 nan 0.000 0.434 301 Y N -1.262 119.005 120.300 -0.055 0.000 2.779 301 Y HA 0.591 5.141 4.550 -0.001 0.000 0.251 301 Y C 0.618 176.522 175.900 0.006 0.000 1.145 301 Y CA -0.418 57.684 58.100 0.003 0.000 1.201 301 Y CB 0.100 38.604 38.460 0.072 0.000 1.281 301 Y HN 0.161 nan 8.280 nan 0.000 0.563 302 A N 0.000 122.892 122.820 0.120 0.000 2.254 302 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 302 A CA 0.000 52.086 52.037 0.082 0.000 0.836 302 A CB 0.000 19.038 19.000 0.063 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486