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 3hrx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVLKERQDGV LVLTLNRPEK LNAITGELLD ALYAALKEGE EDREVRALLL DATA SEQUENCE TGAGRAFSAG QDLTEFGDRK PDYEAHLRRY NRVVEALSGL EKPLVVAVNG DATA SEQUENCE VAAGAGMSLA LWGDLRLAAV GASFTTAFVR IGLVPDSGLS FLLPRLVGLA DATA SEQUENCE KAQELLLLSP RLSAEEALAL GLVHRVVPAE KLMEEALSLA KELAQGPTRA DATA SEQUENCE YALTKKLLLE TYRLSLTEAL ALEAVLQGQA GQTQDHEEGV RAFREKRPPR DATA SEQUENCE FQGR 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 3.400 123.307 119.914 -0.012 0.000 2.443 2 V HA 0.511 4.631 4.120 -0.000 0.000 0.293 2 V C -0.296 175.793 176.094 -0.010 0.000 1.021 2 V CA -0.603 61.688 62.300 -0.016 0.000 0.848 2 V CB 2.077 33.896 31.823 -0.006 0.000 0.998 2 V HN 0.235 nan 8.190 nan 0.000 0.424 3 L N 5.149 126.363 121.223 -0.014 0.000 2.349 3 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 3 L C 0.220 177.089 176.870 -0.002 0.000 1.115 3 L CA -0.168 54.668 54.840 -0.007 0.000 0.820 3 L CB 0.715 42.769 42.059 -0.009 0.000 1.135 3 L HN 0.556 nan 8.230 nan 0.000 0.445 4 K N 3.355 123.755 120.400 0.001 0.000 2.259 4 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 4 K C -1.019 175.584 176.600 0.006 0.000 0.942 4 K CA -0.774 55.515 56.287 0.004 0.000 0.816 4 K CB 2.429 34.931 32.500 0.002 0.000 1.155 4 K HN 0.651 nan 8.250 nan 0.000 0.428 5 E N 1.798 122.003 120.200 0.009 0.000 2.381 5 E HA 0.286 4.636 4.350 -0.000 0.000 0.286 5 E C -1.103 175.504 176.600 0.013 0.000 0.960 5 E CA -1.113 55.293 56.400 0.010 0.000 0.793 5 E CB 1.233 30.939 29.700 0.011 0.000 1.225 5 E HN 0.184 nan 8.360 nan 0.000 0.420 6 R N 2.204 122.711 120.500 0.012 0.000 2.349 6 R HA 0.348 4.688 4.340 -0.000 0.000 0.299 6 R C -0.670 175.640 176.300 0.016 0.000 1.027 6 R CA -0.615 55.494 56.100 0.014 0.000 0.958 6 R CB 1.299 31.607 30.300 0.013 0.000 1.047 6 R HN 0.611 nan 8.270 nan 0.000 0.468 7 Q N 2.218 122.029 119.800 0.019 0.000 2.786 7 Q HA 0.143 4.483 4.340 -0.000 0.000 0.240 7 Q C -1.180 174.835 176.000 0.024 0.000 0.928 7 Q CA -0.406 55.409 55.803 0.020 0.000 0.721 7 Q CB 1.360 30.111 28.738 0.022 0.000 1.318 7 Q HN 0.563 nan 8.270 nan 0.000 0.474 8 D N 1.802 122.216 120.400 0.023 0.000 3.003 8 D HA -0.213 4.426 4.640 -0.000 0.000 0.223 8 D C 0.995 177.314 176.300 0.032 0.000 1.204 8 D CA 1.773 55.789 54.000 0.026 0.000 0.828 8 D CB -0.639 40.177 40.800 0.027 0.000 0.918 8 D HN 1.028 nan 8.370 nan 0.000 0.401 9 G N -1.100 107.718 108.800 0.031 0.000 2.212 9 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.266 9 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.266 9 G C 0.437 175.358 174.900 0.035 0.000 0.978 9 G CA 0.403 45.524 45.100 0.036 0.000 0.632 9 G HN 0.643 nan 8.290 nan 0.000 0.537 10 V N 1.401 121.334 119.914 0.032 0.000 2.398 10 V HA 0.657 4.777 4.120 -0.000 0.000 0.286 10 V C 0.169 176.278 176.094 0.025 0.000 1.026 10 V CA -0.723 61.595 62.300 0.030 0.000 0.868 10 V CB 1.652 33.493 31.823 0.030 0.000 0.982 10 V HN 0.436 nan 8.190 nan 0.000 0.443 11 L N 7.350 128.586 121.223 0.023 0.000 2.255 11 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 11 L C -0.275 176.609 176.870 0.023 0.000 1.046 11 L CA 0.241 55.092 54.840 0.018 0.000 0.816 11 L CB 1.301 43.367 42.059 0.012 0.000 1.197 11 L HN 0.436 nan 8.230 nan 0.000 0.427 12 V N 6.998 126.925 119.914 0.023 0.000 2.406 12 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 12 V C 0.210 176.318 176.094 0.024 0.000 1.043 12 V CA -0.425 61.892 62.300 0.029 0.000 0.915 12 V CB 1.060 32.900 31.823 0.028 0.000 0.988 12 V HN 0.581 nan 8.190 nan 0.000 0.466 13 L N 4.865 126.106 121.223 0.030 0.000 2.313 13 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 13 L C -0.019 176.859 176.870 0.014 0.000 1.013 13 L CA -0.189 54.662 54.840 0.018 0.000 0.816 13 L CB 1.926 43.997 42.059 0.020 0.000 1.236 13 L HN 0.548 nan 8.230 nan 0.000 0.419 14 T N 4.101 118.651 114.554 -0.007 0.000 2.815 14 T HA 0.435 4.785 4.350 -0.000 0.000 0.289 14 T C 0.034 174.696 174.700 -0.063 0.000 1.000 14 T CA -0.548 61.535 62.100 -0.029 0.000 0.958 14 T CB 1.074 69.933 68.868 -0.015 0.000 0.944 14 T HN 0.304 nan 8.240 nan 0.000 0.442 15 L N 3.855 125.002 121.223 -0.125 0.000 2.513 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 15 L C 1.081 177.885 176.870 -0.110 0.000 1.187 15 L CA 0.168 54.920 54.840 -0.145 0.000 0.895 15 L CB 0.082 41.982 42.059 -0.265 0.000 1.147 15 L HN 0.688 nan 8.230 nan 0.000 0.483 16 N N 4.205 122.859 118.700 -0.076 0.000 2.918 16 N HA 0.281 5.021 4.740 -0.000 0.000 0.270 16 N C -0.440 175.038 175.510 -0.052 0.000 1.536 16 N CA -0.389 52.627 53.050 -0.057 0.000 0.877 16 N CB 0.327 38.791 38.487 -0.038 0.000 1.190 16 N HN 0.603 nan 8.380 nan 0.000 0.492 17 R N 1.490 121.953 120.500 -0.063 0.000 2.648 17 R HA 0.179 4.519 4.340 -0.000 0.000 0.341 17 R C -1.899 174.367 176.300 -0.057 0.000 1.154 17 R CA -1.011 55.056 56.100 -0.056 0.000 1.228 17 R CB 1.001 31.264 30.300 -0.061 0.000 1.311 17 R HN 0.376 nan 8.270 nan 0.000 0.659 18 P HA -0.295 nan 4.420 nan 0.000 0.216 18 P C 1.065 178.341 177.300 -0.040 0.000 1.154 18 P CA 1.623 64.695 63.100 -0.045 0.000 0.865 18 P CB 0.269 31.948 31.700 -0.035 0.000 0.789 19 E N 1.504 121.682 120.200 -0.037 0.000 2.160 19 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 19 E C 1.018 177.594 176.600 -0.040 0.000 0.991 19 E CA 1.347 57.727 56.400 -0.034 0.000 0.810 19 E CB -0.763 28.918 29.700 -0.031 0.000 0.742 19 E HN 0.364 nan 8.360 nan 0.000 0.466 20 K N 0.751 121.123 120.400 -0.047 0.000 2.593 20 K HA 0.314 4.634 4.320 -0.000 0.000 0.208 20 K C 0.034 176.598 176.600 -0.060 0.000 1.051 20 K CA -0.167 56.087 56.287 -0.055 0.000 1.111 20 K CB 0.315 32.779 32.500 -0.060 0.000 0.849 20 K HN 0.011 nan 8.250 nan 0.000 0.479 21 L N 1.141 122.331 121.223 -0.056 0.000 3.737 21 L HA -0.329 4.010 4.340 -0.000 0.000 0.418 21 L C -0.776 176.047 176.870 -0.078 0.000 1.216 21 L CA 0.029 54.833 54.840 -0.059 0.000 0.915 21 L CB -2.032 39.995 42.059 -0.054 0.000 1.834 21 L HN 0.570 nan 8.230 nan 0.000 0.943 22 N N -2.298 116.351 118.700 -0.086 0.000 2.727 22 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 22 N C 0.638 176.085 175.510 -0.105 0.000 1.048 22 N CA 1.284 54.268 53.050 -0.110 0.000 0.714 22 N CB -0.692 37.697 38.487 -0.165 0.000 0.959 22 N HN 0.724 nan 8.380 nan 0.000 0.544 23 A N 0.217 122.985 122.820 -0.088 0.000 2.540 23 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 23 A C 0.949 178.483 177.584 -0.084 0.000 1.061 23 A CA -0.028 51.957 52.037 -0.087 0.000 0.758 23 A CB 0.237 19.183 19.000 -0.090 0.000 0.991 23 A HN 0.368 nan 8.150 nan 0.000 0.502 24 I N 2.577 123.101 120.570 -0.076 0.000 2.471 24 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 24 I C 0.955 177.025 176.117 -0.078 0.000 1.079 24 I CA 0.293 61.553 61.300 -0.067 0.000 1.398 24 I CB 0.864 38.840 38.000 -0.039 0.000 1.403 24 I HN 0.832 nan 8.210 nan 0.000 0.530 25 T N 1.083 115.587 114.554 -0.082 0.000 2.887 25 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 25 T C 1.010 175.628 174.700 -0.136 0.000 1.087 25 T CA -0.345 61.701 62.100 -0.090 0.000 1.009 25 T CB 1.587 70.417 68.868 -0.062 0.000 1.203 25 T HN 0.613 nan 8.240 nan 0.000 0.518 26 G N -0.297 108.414 108.800 -0.148 0.000 2.418 26 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 26 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 26 G C 1.129 176.068 174.900 0.065 0.000 1.158 26 G CA 1.064 46.025 45.100 -0.232 0.000 0.771 26 G HN 0.933 nan 8.290 nan 0.000 0.545 27 E N -0.089 120.144 120.200 0.056 0.000 2.077 27 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 27 E C 2.383 179.015 176.600 0.053 0.000 0.989 27 E CA 0.799 57.239 56.400 0.067 0.000 0.800 27 E CB -0.225 29.497 29.700 0.036 0.000 0.746 27 E HN 0.441 nan 8.360 nan 0.000 0.452 28 L N 0.614 121.846 121.223 0.015 0.000 2.046 28 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 28 L C 2.354 179.247 176.870 0.038 0.000 1.077 28 L CA 0.969 55.814 54.840 0.008 0.000 0.747 28 L CB -0.098 41.945 42.059 -0.027 0.000 0.896 28 L HN 0.257 nan 8.230 nan 0.000 0.432 29 L N -0.511 120.740 121.223 0.046 0.000 2.093 29 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 29 L C 2.210 179.199 176.870 0.199 0.000 1.085 29 L CA 1.093 56.005 54.840 0.119 0.000 0.755 29 L CB -0.746 41.382 42.059 0.115 0.000 0.904 29 L HN 0.313 nan 8.230 nan 0.000 0.435 30 D N 0.282 120.805 120.400 0.204 0.000 2.144 30 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 30 D C 2.225 178.619 176.300 0.158 0.000 0.978 30 D CA 1.491 55.592 54.000 0.168 0.000 0.833 30 D CB 0.074 40.952 40.800 0.129 0.000 0.961 30 D HN 0.322 nan 8.370 nan 0.000 0.470 31 A N 0.891 123.777 122.820 0.110 0.000 1.898 31 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 31 A C 2.154 179.784 177.584 0.076 0.000 1.181 31 A CA 0.792 52.876 52.037 0.078 0.000 0.620 31 A CB -0.618 18.409 19.000 0.045 0.000 0.819 31 A HN 0.209 nan 8.150 nan 0.000 0.442 32 L N -1.522 119.751 121.223 0.083 0.000 2.017 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 32 L C 2.286 179.202 176.870 0.077 0.000 1.073 32 L CA 2.359 57.238 54.840 0.064 0.000 0.745 32 L CB -1.002 41.095 42.059 0.063 0.000 0.894 32 L HN 0.526 nan 8.230 nan 0.000 0.432 33 Y N 0.152 120.460 120.300 0.013 0.000 2.128 33 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 33 Y C 2.385 178.282 175.900 -0.006 0.000 1.154 33 Y CA 2.128 60.227 58.100 -0.001 0.000 1.149 33 Y CB -0.515 37.946 38.460 0.001 0.000 0.976 33 Y HN 0.268 nan 8.280 nan 0.000 0.505 34 A N 0.518 123.414 122.820 0.127 0.000 1.883 34 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 34 A C 2.420 179.972 177.584 -0.054 0.000 1.186 34 A CA 2.088 54.149 52.037 0.040 0.000 0.624 34 A CB -1.579 17.473 19.000 0.085 0.000 0.822 34 A HN 0.629 nan 8.150 nan 0.000 0.444 35 A N -0.451 122.351 122.820 -0.031 0.000 1.933 35 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 35 A C 2.185 179.724 177.584 -0.076 0.000 1.175 35 A CA 1.489 53.503 52.037 -0.038 0.000 0.628 35 A CB -0.566 18.425 19.000 -0.014 0.000 0.814 35 A HN 0.479 nan 8.150 nan 0.000 0.444 36 L N -0.638 120.512 121.223 -0.122 0.000 2.027 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 36 L C 2.655 179.403 176.870 -0.203 0.000 1.074 36 L CA 1.906 56.653 54.840 -0.155 0.000 0.745 36 L CB -0.422 41.521 42.059 -0.193 0.000 0.898 36 L HN 0.480 nan 8.230 nan 0.000 0.433 37 K N 0.495 120.707 120.400 -0.314 0.000 2.057 37 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 37 K C 2.023 178.540 176.600 -0.138 0.000 1.049 37 K CA 1.809 57.931 56.287 -0.275 0.000 0.931 37 K CB -0.027 32.274 32.500 -0.331 0.000 0.714 37 K HN 0.272 nan 8.250 nan 0.000 0.440 38 E N -0.645 119.493 120.200 -0.105 0.000 2.051 38 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 38 E C 1.929 178.501 176.600 -0.046 0.000 0.991 38 E CA 1.413 57.779 56.400 -0.057 0.000 0.799 38 E CB -0.273 29.404 29.700 -0.039 0.000 0.748 38 E HN 0.522 nan 8.360 nan 0.000 0.449 39 G N 0.499 109.269 108.800 -0.050 0.000 2.408 39 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 39 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 39 G C 1.476 176.356 174.900 -0.032 0.000 1.150 39 G CA 0.982 46.063 45.100 -0.032 0.000 0.776 39 G HN 0.310 nan 8.290 nan 0.000 0.542 40 E N 1.059 121.227 120.200 -0.053 0.000 2.106 40 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 40 E C 2.249 178.828 176.600 -0.035 0.000 0.984 40 E CA 1.492 57.864 56.400 -0.048 0.000 0.806 40 E CB -0.263 29.392 29.700 -0.076 0.000 0.750 40 E HN 0.601 nan 8.360 nan 0.000 0.458 41 E N 0.153 120.329 120.200 -0.039 0.000 2.299 41 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 41 E C 0.050 176.641 176.600 -0.015 0.000 0.998 41 E CA 0.358 56.742 56.400 -0.026 0.000 0.851 41 E CB 0.030 29.713 29.700 -0.029 0.000 0.795 41 E HN 0.197 nan 8.360 nan 0.000 0.492 42 D N 0.424 120.816 120.400 -0.013 0.000 2.338 42 D HA 0.044 4.684 4.640 -0.000 0.000 0.255 42 D C 1.155 177.456 176.300 0.002 0.000 1.237 42 D CA 0.180 54.178 54.000 -0.004 0.000 0.883 42 D CB 0.839 41.637 40.800 -0.004 0.000 1.087 42 D HN 0.045 nan 8.370 nan 0.000 0.485 43 R N 3.818 124.321 120.500 0.005 0.000 2.152 43 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 43 R C 1.881 178.191 176.300 0.017 0.000 1.117 43 R CA 1.540 57.646 56.100 0.010 0.000 0.981 43 R CB -0.951 29.355 30.300 0.010 0.000 0.870 43 R HN 0.660 nan 8.270 nan 0.000 0.451 44 E N -0.184 120.025 120.200 0.016 0.000 2.274 44 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 44 E C -0.190 176.424 176.600 0.024 0.000 0.996 44 E CA 0.452 56.864 56.400 0.020 0.000 0.840 44 E CB 0.226 29.936 29.700 0.017 0.000 0.772 44 E HN 0.366 nan 8.360 nan 0.000 0.491 45 V N 2.570 122.497 119.914 0.020 0.000 2.372 45 V HA 0.076 4.196 4.120 -0.000 0.000 0.261 45 V C 1.013 177.126 176.094 0.033 0.000 1.055 45 V CA 0.126 62.440 62.300 0.023 0.000 0.930 45 V CB 0.899 32.730 31.823 0.013 0.000 1.031 45 V HN 0.151 nan 8.190 nan 0.000 0.479 46 R N 3.115 123.643 120.500 0.046 0.000 2.362 46 R HA 0.568 4.908 4.340 -0.000 0.000 0.227 46 R C 0.286 176.632 176.300 0.076 0.000 0.905 46 R CA 0.383 56.523 56.100 0.067 0.000 1.067 46 R CB 0.971 31.320 30.300 0.082 0.000 1.078 46 R HN 0.687 nan 8.270 nan 0.000 0.516 47 A N 0.711 123.561 122.820 0.051 0.000 2.599 47 A HA 0.593 4.913 4.320 -0.000 0.000 0.294 47 A C -1.776 175.825 177.584 0.028 0.000 1.055 47 A CA -0.680 51.379 52.037 0.036 0.000 0.683 47 A CB 1.109 20.128 19.000 0.031 0.000 1.278 47 A HN 0.047 nan 8.150 nan 0.000 0.412 48 L N 0.665 121.902 121.223 0.024 0.000 2.341 48 L HA 0.835 5.175 4.340 -0.000 0.000 0.267 48 L C -0.892 176.002 176.870 0.040 0.000 1.009 48 L CA -0.586 54.272 54.840 0.030 0.000 0.819 48 L CB 1.932 44.008 42.059 0.029 0.000 1.323 48 L HN 0.716 nan 8.230 nan 0.000 0.425 49 L N 3.004 124.256 121.223 0.049 0.000 2.404 49 L HA 0.677 5.017 4.340 -0.000 0.000 0.272 49 L C -1.675 175.247 176.870 0.088 0.000 0.980 49 L CA -0.429 54.450 54.840 0.065 0.000 0.836 49 L CB 1.566 43.657 42.059 0.054 0.000 1.238 49 L HN 0.503 nan 8.230 nan 0.000 0.408 50 L N 4.801 126.104 121.223 0.132 0.000 2.307 50 L HA 0.891 5.231 4.340 -0.000 0.000 0.284 50 L C -0.243 176.799 176.870 0.288 0.000 1.023 50 L CA 0.572 55.520 54.840 0.181 0.000 0.810 50 L CB 1.808 44.003 42.059 0.227 0.000 1.231 50 L HN 0.817 nan 8.230 nan 0.000 0.423 51 T N 2.289 116.980 114.554 0.229 0.000 2.731 51 T HA 0.785 5.134 4.350 -0.000 0.000 0.300 51 T C -0.899 173.805 174.700 0.006 0.000 1.283 51 T CA -0.126 62.153 62.100 0.300 0.000 1.005 51 T CB 1.277 70.260 68.868 0.191 0.000 1.420 51 T HN 0.865 nan 8.240 nan 0.000 0.503 52 G N 0.391 109.199 108.800 0.014 0.000 2.448 52 G HA2 0.703 4.663 3.960 -0.000 0.000 0.324 52 G HA3 0.703 4.663 3.960 -0.000 0.000 0.324 52 G C -0.629 174.243 174.900 -0.046 0.000 1.203 52 G CA -0.242 44.764 45.100 -0.157 0.000 0.954 52 G HN 0.913 nan 8.290 nan 0.000 0.480 53 A N 0.375 123.156 122.820 -0.066 0.000 2.316 53 A HA 0.885 5.205 4.320 -0.000 0.000 0.284 53 A C 1.111 178.676 177.584 -0.031 0.000 1.115 53 A CA 0.847 52.863 52.037 -0.034 0.000 0.812 53 A CB 0.215 19.192 19.000 -0.037 0.000 1.064 53 A HN 2.658 nan 8.150 nan 0.000 0.489 54 G N -0.131 108.659 108.800 -0.016 0.000 2.527 54 G HA2 0.168 4.128 3.960 -0.000 0.000 0.227 54 G HA3 0.168 4.128 3.960 -0.000 0.000 0.227 54 G C 0.869 175.764 174.900 -0.008 0.000 1.291 54 G CA 1.063 46.154 45.100 -0.015 0.000 0.904 54 G HN 1.873 nan 8.290 nan 0.000 0.577 55 R N -0.569 119.923 120.500 -0.013 0.000 2.148 55 R HA 0.704 5.044 4.340 -0.000 0.000 0.223 55 R C 1.581 177.876 176.300 -0.007 0.000 1.088 55 R CA 2.772 58.866 56.100 -0.010 0.000 0.985 55 R CB -0.672 29.619 30.300 -0.015 0.000 0.880 55 R HN 2.537 nan 8.270 nan 0.000 0.451 56 A N -2.064 120.750 122.820 -0.010 0.000 2.430 56 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 56 A C 0.370 177.973 177.584 0.032 0.000 1.124 56 A CA -0.500 51.539 52.037 0.004 0.000 0.766 56 A CB 0.786 19.775 19.000 -0.019 0.000 1.328 56 A HN 0.291 nan 8.150 nan 0.000 0.424 57 F N 1.140 121.041 119.950 -0.082 0.000 2.094 57 F HA 0.330 4.857 4.527 -0.000 0.000 0.291 57 F C 0.891 176.662 175.800 -0.049 0.000 1.109 57 F CA 1.753 59.715 58.000 -0.063 0.000 1.221 57 F CB 0.206 39.152 39.000 -0.091 0.000 1.014 57 F HN 0.642 nan 8.300 nan 0.000 0.473 58 S N -1.345 114.367 115.700 0.019 0.000 2.581 58 S HA 0.503 4.973 4.470 -0.000 0.000 0.306 58 S C -0.090 174.510 174.600 0.001 0.000 1.080 58 S CA -0.326 57.833 58.200 -0.069 0.000 0.925 58 S CB 0.609 63.716 63.200 -0.154 0.000 1.128 58 S HN 0.535 nan 8.310 nan 0.000 0.451 59 A N 2.950 125.743 122.820 -0.045 0.000 2.235 59 A HA 0.617 4.937 4.320 -0.000 0.000 0.208 59 A C 1.540 179.075 177.584 -0.081 0.000 1.172 59 A CA 1.146 53.148 52.037 -0.058 0.000 0.786 59 A CB -1.269 17.691 19.000 -0.067 0.000 0.804 59 A HN 2.372 nan 8.150 nan 0.000 0.479 60 G N -0.855 107.906 108.800 -0.066 0.000 2.587 60 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.212 60 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.212 60 G C -0.228 174.620 174.900 -0.086 0.000 1.327 60 G CA -0.125 44.924 45.100 -0.085 0.000 0.898 60 G HN 0.939 nan 8.290 nan 0.000 0.551 61 Q N 0.579 120.325 119.800 -0.091 0.000 2.308 61 Q HA 0.315 4.655 4.340 -0.000 0.000 0.313 61 Q C 0.148 176.084 176.000 -0.108 0.000 1.075 61 Q CA 0.855 56.613 55.803 -0.075 0.000 0.995 61 Q CB 0.565 29.274 28.738 -0.048 0.000 1.107 61 Q HN 0.635 nan 8.270 nan 0.000 0.380 62 D N 4.389 124.714 120.400 -0.125 0.000 2.344 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.253 62 D C 0.500 176.638 176.300 -0.271 0.000 1.255 62 D CA 0.116 54.019 54.000 -0.163 0.000 0.894 62 D CB 0.407 41.121 40.800 -0.144 0.000 1.067 62 D HN 0.763 nan 8.370 nan 0.000 0.492 63 L N 2.876 123.927 121.223 -0.287 0.000 2.353 63 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 63 L C 2.271 178.686 176.870 -0.758 0.000 1.133 63 L CA 1.301 55.837 54.840 -0.506 0.000 0.798 63 L CB -0.539 41.379 42.059 -0.234 0.000 0.922 63 L HN 0.493 nan 8.230 nan 0.000 0.445 64 T N -4.288 110.001 114.554 -0.441 0.000 3.113 64 T HA -0.113 4.237 4.350 -0.000 0.000 0.256 64 T C 1.508 176.004 174.700 -0.339 0.000 1.131 64 T CA 0.488 62.380 62.100 -0.347 0.000 1.074 64 T CB 0.074 68.827 68.868 -0.191 0.000 0.944 64 T HN 0.369 nan 8.240 nan 0.000 0.516 65 E N 1.093 121.053 120.200 -0.400 0.000 2.072 65 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 65 E C 1.170 177.687 176.600 -0.137 0.000 0.985 65 E CA 1.202 57.465 56.400 -0.228 0.000 0.801 65 E CB -0.158 29.439 29.700 -0.172 0.000 0.750 65 E HN 0.816 nan 8.360 nan 0.000 0.452 66 F N -0.832 119.099 119.950 -0.031 0.000 2.660 66 F HA 0.485 5.012 4.527 -0.000 0.000 0.302 66 F C 1.151 176.954 175.800 0.005 0.000 1.103 66 F CA -0.041 57.956 58.000 -0.006 0.000 1.340 66 F CB -0.621 38.391 39.000 0.019 0.000 1.048 66 F HN 0.076 nan 8.300 nan 0.000 0.551 67 G N 1.752 110.534 108.800 -0.030 0.000 2.700 67 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.350 67 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.350 67 G C 0.664 175.676 174.900 0.186 0.000 1.250 67 G CA 1.226 46.343 45.100 0.029 0.000 0.978 67 G HN 0.452 nan 8.290 nan 0.000 0.551 68 D N 1.666 122.155 120.400 0.148 0.000 2.440 68 D HA 0.428 5.068 4.640 -0.000 0.000 0.216 68 D C 1.610 177.976 176.300 0.110 0.000 1.150 68 D CA 0.771 54.853 54.000 0.136 0.000 0.832 68 D CB 0.085 40.929 40.800 0.073 0.000 0.992 68 D HN 0.788 nan 8.370 nan 0.000 0.502 69 R N 1.314 121.894 120.500 0.133 0.000 2.679 69 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 69 R C 0.603 176.903 176.300 0.001 0.000 1.076 69 R CA -0.065 56.076 56.100 0.069 0.000 1.160 69 R CB -0.844 29.507 30.300 0.085 0.000 1.054 69 R HN 0.200 nan 8.270 nan 0.000 0.507 70 K N 2.930 123.306 120.400 -0.040 0.000 2.472 70 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 70 K C -1.993 174.490 176.600 -0.196 0.000 1.028 70 K CA -0.860 55.362 56.287 -0.109 0.000 1.045 70 K CB -0.607 31.844 32.500 -0.082 0.000 0.902 70 K HN 0.768 nan 8.250 nan 0.000 0.478 71 P HA 0.201 nan 4.420 nan 0.000 0.271 71 P C -0.854 176.133 177.300 -0.522 0.000 1.220 71 P CA -0.041 62.665 63.100 -0.656 0.000 0.768 71 P CB 0.820 31.852 31.700 -1.113 0.000 0.848 72 D N 2.101 122.300 120.400 -0.335 0.000 2.656 72 D HA 0.086 4.726 4.640 -0.000 0.000 0.303 72 D C 0.388 176.742 176.300 0.091 0.000 1.199 72 D CA -0.425 53.500 54.000 -0.125 0.000 0.797 72 D CB -0.090 40.697 40.800 -0.022 0.000 1.170 72 D HN 0.352 nan 8.370 nan 0.000 0.509 73 Y N 0.133 120.430 120.300 -0.004 0.000 2.333 73 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 73 Y C 2.289 178.255 175.900 0.110 0.000 1.144 73 Y CA 0.536 58.677 58.100 0.069 0.000 1.228 73 Y CB 0.417 38.894 38.460 0.029 0.000 0.985 73 Y HN 0.315 nan 8.280 nan 0.000 0.542 74 E N 0.817 121.140 120.200 0.204 0.000 2.072 74 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 74 E C 2.357 179.035 176.600 0.129 0.000 0.985 74 E CA 0.924 57.405 56.400 0.134 0.000 0.801 74 E CB -0.097 29.646 29.700 0.072 0.000 0.750 74 E HN 0.414 nan 8.360 nan 0.000 0.452 75 A N 0.280 123.180 122.820 0.133 0.000 1.898 75 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 75 A C 1.946 179.636 177.584 0.177 0.000 1.181 75 A CA 1.893 54.002 52.037 0.118 0.000 0.620 75 A CB -0.847 18.215 19.000 0.103 0.000 0.819 75 A HN 0.438 nan 8.150 nan 0.000 0.442 76 H N -0.046 119.129 119.070 0.173 0.000 2.293 76 H HA -0.014 4.541 4.556 -0.000 0.000 0.300 76 H C 1.776 177.272 175.328 0.279 0.000 1.082 76 H CA 2.095 58.297 56.048 0.257 0.000 1.308 76 H CB -0.300 29.615 29.762 0.255 0.000 1.375 76 H HN 0.339 nan 8.280 nan 0.000 0.495 77 L N -0.189 121.146 121.223 0.186 0.000 2.083 77 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 77 L C 2.718 179.611 176.870 0.039 0.000 1.083 77 L CA 1.312 56.207 54.840 0.091 0.000 0.752 77 L CB -0.333 41.797 42.059 0.117 0.000 0.899 77 L HN 0.267 nan 8.230 nan 0.000 0.433 78 R N -0.477 120.044 120.500 0.036 0.000 2.152 78 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 78 R C 2.382 178.636 176.300 -0.077 0.000 1.117 78 R CA 1.103 57.196 56.100 -0.011 0.000 0.981 78 R CB -0.234 30.066 30.300 -0.001 0.000 0.870 78 R HN 0.331 nan 8.270 nan 0.000 0.451 79 R N -0.255 120.177 120.500 -0.113 0.000 2.080 79 R HA -0.086 4.254 4.340 -0.000 0.000 0.222 79 R C 0.960 176.972 176.300 -0.480 0.000 1.107 79 R CA 1.231 57.146 56.100 -0.307 0.000 0.980 79 R CB 0.099 30.170 30.300 -0.381 0.000 0.879 79 R HN 0.213 nan 8.270 nan 0.000 0.439 80 Y N -0.071 120.100 120.300 -0.215 0.000 2.462 80 Y HA 0.232 4.782 4.550 -0.000 0.000 0.261 80 Y C 1.294 177.116 175.900 -0.129 0.000 1.146 80 Y CA 0.081 58.061 58.100 -0.199 0.000 1.283 80 Y CB 0.055 38.356 38.460 -0.265 0.000 1.090 80 Y HN 0.170 nan 8.280 nan 0.000 0.526 81 N N 0.844 119.543 118.700 -0.002 0.000 2.430 81 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 81 N C 1.926 177.409 175.510 -0.045 0.000 1.032 81 N CA 0.661 53.704 53.050 -0.012 0.000 0.893 81 N CB -0.044 38.430 38.487 -0.022 0.000 0.957 81 N HN 0.469 nan 8.380 nan 0.000 0.442 82 R N 0.250 120.707 120.500 -0.072 0.000 2.152 82 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 82 R C 1.542 177.882 176.300 0.067 0.000 1.117 82 R CA 1.014 57.081 56.100 -0.055 0.000 0.981 82 R CB -0.504 29.683 30.300 -0.188 0.000 0.870 82 R HN 0.020 nan 8.270 nan 0.000 0.451 83 V N 1.140 121.100 119.914 0.078 0.000 2.358 83 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 83 V C 2.467 178.544 176.094 -0.028 0.000 1.047 83 V CA 1.468 63.859 62.300 0.150 0.000 1.035 83 V CB -0.174 31.739 31.823 0.150 0.000 0.658 83 V HN 0.185 nan 8.190 nan 0.000 0.452 84 V N -0.236 119.611 119.914 -0.112 0.000 2.358 84 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 84 V C 2.616 178.428 176.094 -0.469 0.000 1.047 84 V CA 1.695 63.782 62.300 -0.355 0.000 1.035 84 V CB -0.624 31.051 31.823 -0.247 0.000 0.658 84 V HN 0.545 nan 8.190 nan 0.000 0.452 85 E N 0.502 120.547 120.200 -0.260 0.000 2.058 85 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 85 E C 2.391 178.869 176.600 -0.203 0.000 0.997 85 E CA 1.629 57.894 56.400 -0.225 0.000 0.801 85 E CB -0.460 29.175 29.700 -0.109 0.000 0.746 85 E HN 0.583 nan 8.360 nan 0.000 0.450 86 A N 1.392 124.138 122.820 -0.123 0.000 1.877 86 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 86 A C 2.401 179.879 177.584 -0.178 0.000 1.186 86 A CA 1.056 53.016 52.037 -0.128 0.000 0.620 86 A CB -0.774 18.148 19.000 -0.131 0.000 0.822 86 A HN 0.161 nan 8.150 nan 0.000 0.443 87 L N 0.330 121.412 121.223 -0.236 0.000 1.989 87 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 87 L C 3.143 179.856 176.870 -0.262 0.000 1.071 87 L CA 1.991 56.688 54.840 -0.240 0.000 0.749 87 L CB -0.496 41.360 42.059 -0.338 0.000 0.890 87 L HN 0.659 nan 8.230 nan 0.000 0.431 88 S N -0.722 114.662 115.700 -0.526 0.000 2.399 88 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 88 S C 1.766 176.294 174.600 -0.120 0.000 1.022 88 S CA 1.057 59.021 58.200 -0.392 0.000 0.983 88 S CB -0.740 62.044 63.200 -0.695 0.000 0.803 88 S HN 0.455 nan 8.310 nan 0.000 0.480 89 G N 0.700 109.419 108.800 -0.135 0.000 3.042 89 G HA2 0.366 4.326 3.960 -0.000 0.000 0.212 89 G HA3 0.366 4.326 3.960 -0.000 0.000 0.212 89 G C 0.289 175.165 174.900 -0.039 0.000 1.166 89 G CA -0.582 44.479 45.100 -0.064 0.000 0.767 89 G HN 0.470 nan 8.290 nan 0.000 0.546 90 L N 1.021 122.221 121.223 -0.039 0.000 2.601 90 L HA 0.011 4.351 4.340 -0.000 0.000 0.277 90 L C 0.741 177.616 176.870 0.008 0.000 1.219 90 L CA 0.313 55.141 54.840 -0.021 0.000 0.915 90 L CB 0.595 42.649 42.059 -0.009 0.000 1.160 90 L HN 0.233 nan 8.230 nan 0.000 0.494 91 E N 4.876 125.080 120.200 0.006 0.000 2.320 91 E HA 0.100 4.450 4.350 -0.000 0.000 0.234 91 E C -0.757 175.868 176.600 0.042 0.000 1.290 91 E CA -0.092 56.322 56.400 0.022 0.000 1.545 91 E CB 0.137 29.842 29.700 0.009 0.000 1.379 91 E HN 0.416 nan 8.360 nan 0.000 0.437 92 K N -0.731 119.701 120.400 0.054 0.000 2.610 92 K HA 0.344 4.664 4.320 -0.000 0.000 0.278 92 K C -3.221 173.410 176.600 0.052 0.000 0.964 92 K CA -1.967 54.366 56.287 0.077 0.000 0.859 92 K CB 1.266 33.799 32.500 0.056 0.000 1.434 92 K HN -0.221 nan 8.250 nan 0.000 0.410 93 P HA 0.040 nan 4.420 nan 0.000 0.268 93 P C -0.912 176.373 177.300 -0.026 0.000 1.205 93 P CA -0.401 62.655 63.100 -0.072 0.000 0.771 93 P CB 0.655 32.188 31.700 -0.278 0.000 0.858 94 L N 4.819 126.039 121.223 -0.006 0.000 2.325 94 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 94 L C -0.961 175.930 176.870 0.035 0.000 1.004 94 L CA -0.689 54.173 54.840 0.035 0.000 0.823 94 L CB 1.732 43.840 42.059 0.081 0.000 1.236 94 L HN 0.071 nan 8.230 nan 0.000 0.415 95 V N 5.694 125.630 119.914 0.037 0.000 2.483 95 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 95 V C -0.306 175.837 176.094 0.082 0.000 1.035 95 V CA -0.646 61.678 62.300 0.040 0.000 0.896 95 V CB 1.864 33.700 31.823 0.021 0.000 0.986 95 V HN 0.548 nan 8.190 nan 0.000 0.447 96 V N 3.387 123.353 119.914 0.086 0.000 2.555 96 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 96 V C 0.135 176.267 176.094 0.062 0.000 1.038 96 V CA -0.495 61.864 62.300 0.099 0.000 0.887 96 V CB 1.891 33.756 31.823 0.069 0.000 0.991 96 V HN 0.989 nan 8.190 nan 0.000 0.434 97 A N 4.652 127.527 122.820 0.092 0.000 2.323 97 A HA 0.710 5.030 4.320 -0.000 0.000 0.305 97 A C -0.692 176.924 177.584 0.053 0.000 1.275 97 A CA -0.445 51.636 52.037 0.072 0.000 0.804 97 A CB 0.998 20.056 19.000 0.097 0.000 1.152 97 A HN 0.660 nan 8.150 nan 0.000 0.487 98 V N 4.857 124.729 119.914 -0.069 0.000 2.356 98 V HA 0.067 4.187 4.120 -0.000 0.000 0.258 98 V C 1.095 177.175 176.094 -0.023 0.000 1.065 98 V CA -0.193 61.997 62.300 -0.184 0.000 0.935 98 V CB 0.034 31.680 31.823 -0.294 0.000 1.061 98 V HN 0.977 nan 8.190 nan 0.000 0.484 99 N N 3.840 122.592 118.700 0.087 0.000 2.412 99 N HA 0.123 4.863 4.740 -0.000 0.000 0.184 99 N C 0.615 176.137 175.510 0.020 0.000 1.101 99 N CA 0.886 53.973 53.050 0.062 0.000 0.881 99 N CB 1.388 39.929 38.487 0.090 0.000 0.969 99 N HN 0.649 nan 8.380 nan 0.000 0.459 100 G N 0.112 108.907 108.800 -0.007 0.000 2.619 100 G HA2 0.247 4.207 3.960 -0.000 0.000 0.146 100 G HA3 0.247 4.207 3.960 -0.000 0.000 0.146 100 G C -1.585 173.244 174.900 -0.120 0.000 1.192 100 G CA -0.354 44.718 45.100 -0.047 0.000 1.063 100 G HN -0.028 nan 8.290 nan 0.000 0.538 101 V N 1.559 121.421 119.914 -0.086 0.000 2.599 101 V HA 0.440 4.560 4.120 -0.000 0.000 0.300 101 V C 0.617 176.649 176.094 -0.103 0.000 1.034 101 V CA 0.805 63.032 62.300 -0.122 0.000 1.115 101 V CB 0.743 32.523 31.823 -0.072 0.000 0.934 101 V HN 1.312 nan 8.190 nan 0.000 0.485 102 A N 5.021 127.706 122.820 -0.226 0.000 2.410 102 A HA 0.865 5.185 4.320 -0.000 0.000 0.289 102 A C -0.208 177.327 177.584 -0.081 0.000 1.200 102 A CA -0.026 51.935 52.037 -0.126 0.000 0.751 102 A CB 1.147 19.892 19.000 -0.425 0.000 1.161 102 A HN 1.283 nan 8.150 nan 0.000 0.459 103 A N 1.752 124.559 122.820 -0.021 0.000 2.454 103 A HA 0.937 5.257 4.320 -0.000 0.000 0.302 103 A C 0.832 178.349 177.584 -0.111 0.000 1.079 103 A CA 0.228 52.232 52.037 -0.055 0.000 0.731 103 A CB 0.793 19.742 19.000 -0.085 0.000 1.299 103 A HN 2.737 nan 8.150 nan 0.000 0.413 104 G N 0.631 109.287 108.800 -0.241 0.000 2.596 104 G HA2 0.052 4.012 3.960 -0.000 0.000 0.295 104 G HA3 0.052 4.012 3.960 -0.000 0.000 0.295 104 G C 1.396 176.210 174.900 -0.143 0.000 1.240 104 G CA 1.586 46.287 45.100 -0.665 0.000 0.985 104 G HN 2.284 nan 8.290 nan 0.000 0.555 105 A N -0.117 122.678 122.820 -0.041 0.000 2.125 105 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 105 A C 2.796 180.502 177.584 0.204 0.000 1.156 105 A CA 2.368 54.560 52.037 0.258 0.000 0.671 105 A CB -0.985 18.149 19.000 0.222 0.000 0.794 105 A HN 2.128 nan 8.150 nan 0.000 0.459 106 G N -0.731 108.142 108.800 0.123 0.000 2.408 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 106 G C 1.581 176.664 174.900 0.304 0.000 1.150 106 G CA 1.065 46.286 45.100 0.203 0.000 0.776 106 G HN 0.514 nan 8.290 nan 0.000 0.542 107 M N 0.748 120.473 119.600 0.207 0.000 2.200 107 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 107 M C 2.674 179.115 176.300 0.235 0.000 1.066 107 M CA 1.408 56.842 55.300 0.223 0.000 1.127 107 M CB 0.027 32.755 32.600 0.213 0.000 1.379 107 M HN 0.207 nan 8.290 nan 0.000 0.420 108 S N 1.232 117.094 115.700 0.270 0.000 2.359 108 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 108 S C 1.757 176.560 174.600 0.338 0.000 1.035 108 S CA 1.516 59.877 58.200 0.268 0.000 1.018 108 S CB -0.624 62.788 63.200 0.353 0.000 0.876 108 S HN 0.504 nan 8.310 nan 0.000 0.448 109 L N 1.115 122.585 121.223 0.413 0.000 2.046 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 109 L C 2.847 179.990 176.870 0.454 0.000 1.077 109 L CA 1.232 56.368 54.840 0.493 0.000 0.747 109 L CB -0.803 41.506 42.059 0.417 0.000 0.896 109 L HN 0.340 nan 8.230 nan 0.000 0.432 110 A N 0.228 123.258 122.820 0.351 0.000 1.908 110 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 110 A C 2.169 179.794 177.584 0.068 0.000 1.181 110 A CA 1.405 53.465 52.037 0.038 0.000 0.627 110 A CB -0.735 18.091 19.000 -0.290 0.000 0.818 110 A HN 0.405 nan 8.150 nan 0.000 0.445 111 L N -2.718 118.531 121.223 0.043 0.000 2.549 111 L HA -0.131 4.209 4.340 -0.000 0.000 0.229 111 L C 2.003 178.780 176.870 -0.156 0.000 1.158 111 L CA 0.351 55.131 54.840 -0.100 0.000 0.842 111 L CB -0.402 41.543 42.059 -0.191 0.000 0.952 111 L HN 0.601 nan 8.230 nan 0.000 0.452 112 W N 0.670 122.032 121.300 0.103 0.000 2.937 112 W HA 0.090 4.750 4.660 -0.000 0.000 0.245 112 W C 1.674 178.246 176.519 0.089 0.000 1.306 112 W CA -0.234 57.172 57.345 0.102 0.000 1.470 112 W CB -0.049 29.473 29.460 0.104 0.000 1.132 112 W HN 0.039 nan 8.180 nan 0.000 0.675 113 G N 0.594 109.542 108.800 0.247 0.000 2.491 113 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.242 113 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.242 113 G C 0.503 175.495 174.900 0.154 0.000 1.266 113 G CA -0.270 44.940 45.100 0.183 0.000 0.844 113 G HN 0.041 nan 8.290 nan 0.000 0.571 114 D N -0.182 120.285 120.400 0.112 0.000 2.162 114 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 114 D C 0.689 177.004 176.300 0.024 0.000 0.967 114 D CA 0.956 54.996 54.000 0.067 0.000 0.840 114 D CB 0.261 41.060 40.800 -0.002 0.000 0.972 114 D HN 0.020 nan 8.370 nan 0.000 0.482 115 L N 0.972 122.189 121.223 -0.011 0.000 2.362 115 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 115 L C -0.174 176.778 176.870 0.135 0.000 0.998 115 L CA -0.350 54.438 54.840 -0.086 0.000 0.820 115 L CB 2.134 44.077 42.059 -0.193 0.000 1.270 115 L HN -0.225 nan 8.230 nan 0.000 0.415 116 R N 3.524 124.253 120.500 0.382 0.000 2.480 116 R HA 0.778 5.118 4.340 -0.000 0.000 0.306 116 R C -1.310 175.069 176.300 0.132 0.000 0.958 116 R CA -0.855 55.352 56.100 0.178 0.000 0.861 116 R CB 2.342 32.681 30.300 0.066 0.000 1.171 116 R HN 0.272 nan 8.270 nan 0.000 0.445 117 L N 1.694 122.965 121.223 0.079 0.000 2.342 117 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 117 L C -0.374 176.534 176.870 0.064 0.000 1.008 117 L CA -0.520 54.359 54.840 0.066 0.000 0.818 117 L CB 2.096 44.189 42.059 0.057 0.000 1.296 117 L HN 0.764 nan 8.230 nan 0.000 0.427 118 A N 1.362 124.226 122.820 0.073 0.000 2.386 118 A HA 0.940 5.260 4.320 -0.000 0.000 0.311 118 A C -0.600 177.019 177.584 0.059 0.000 1.068 118 A CA -0.452 51.639 52.037 0.090 0.000 0.743 118 A CB 1.449 20.567 19.000 0.196 0.000 1.258 118 A HN 0.792 nan 8.150 nan 0.000 0.429 119 A N 1.102 123.945 122.820 0.039 0.000 2.322 119 A HA 0.580 4.900 4.320 -0.000 0.000 0.269 119 A C 0.281 177.882 177.584 0.029 0.000 1.094 119 A CA -0.332 51.723 52.037 0.030 0.000 0.807 119 A CB 0.151 19.165 19.000 0.023 0.000 1.047 119 A HN 1.266 nan 8.150 nan 0.000 0.487 120 V N 1.564 121.492 119.914 0.025 0.000 2.694 120 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 120 V C 1.643 177.746 176.094 0.014 0.000 1.054 120 V CA 2.008 64.321 62.300 0.022 0.000 1.161 120 V CB 0.268 32.101 31.823 0.017 0.000 0.916 120 V HN 1.933 nan 8.190 nan 0.000 0.490 121 G N 3.224 112.032 108.800 0.013 0.000 2.234 121 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.235 121 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.235 121 G C 0.470 175.361 174.900 -0.014 0.000 0.997 121 G CA 0.209 45.310 45.100 0.002 0.000 0.623 121 G HN 1.495 nan 8.290 nan 0.000 0.514 122 A N 0.005 122.814 122.820 -0.018 0.000 2.346 122 A HA 0.811 5.131 4.320 -0.000 0.000 0.252 122 A C 0.795 178.323 177.584 -0.093 0.000 1.089 122 A CA 1.228 53.214 52.037 -0.085 0.000 0.797 122 A CB 0.547 19.486 19.000 -0.102 0.000 1.047 122 A HN 2.127 nan 8.150 nan 0.000 0.494 123 S N -1.016 114.536 115.700 -0.247 0.000 2.579 123 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 123 S C -1.150 173.189 174.600 -0.435 0.000 1.141 123 S CA -0.641 57.464 58.200 -0.158 0.000 0.843 123 S CB 1.043 64.202 63.200 -0.069 0.000 1.122 123 S HN 0.541 nan 8.310 nan 0.000 0.468 124 F N 0.574 120.507 119.950 -0.028 0.000 2.507 124 F HA 0.598 5.125 4.527 -0.000 0.000 0.328 124 F C -0.008 175.781 175.800 -0.018 0.000 1.136 124 F CA -0.354 57.629 58.000 -0.028 0.000 0.930 124 F CB 2.754 41.727 39.000 -0.046 0.000 1.166 124 F HN 0.627 nan 8.300 nan 0.000 0.436 125 T N 0.459 115.076 114.554 0.104 0.000 2.890 125 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 125 T C 0.976 175.713 174.700 0.061 0.000 0.993 125 T CA -0.598 61.540 62.100 0.064 0.000 0.979 125 T CB 1.487 70.361 68.868 0.010 0.000 0.967 125 T HN 0.751 nan 8.240 nan 0.000 0.441 126 T N 1.120 115.731 114.554 0.094 0.000 2.699 126 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 126 T C 2.184 176.926 174.700 0.070 0.000 1.036 126 T CA 1.506 63.695 62.100 0.148 0.000 1.147 126 T CB -0.533 68.442 68.868 0.179 0.000 0.862 126 T HN 1.226 nan 8.240 nan 0.000 0.446 127 A N 0.728 123.561 122.820 0.022 0.000 3.310 127 A HA -0.293 4.027 4.320 -0.000 0.000 0.240 127 A C 1.546 179.106 177.584 -0.039 0.000 0.530 127 A CA 1.985 53.986 52.037 -0.060 0.000 1.129 127 A CB -2.517 16.379 19.000 -0.174 0.000 1.333 127 A HN 0.604 nan 8.150 nan 0.000 0.674 128 F N -0.542 119.429 119.950 0.034 0.000 2.085 128 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 128 F C 2.500 178.322 175.800 0.037 0.000 1.096 128 F CA 2.288 60.309 58.000 0.035 0.000 1.227 128 F CB -0.790 38.232 39.000 0.036 0.000 0.983 128 F HN 0.285 nan 8.300 nan 0.000 0.482 129 V N 0.632 120.685 119.914 0.232 0.000 2.568 129 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 129 V C 2.307 178.458 176.094 0.096 0.000 1.072 129 V CA 1.786 64.169 62.300 0.139 0.000 1.084 129 V CB -0.400 31.484 31.823 0.102 0.000 0.676 129 V HN 0.291 nan 8.190 nan 0.000 0.469 130 R N 0.298 120.844 120.500 0.076 0.000 2.193 130 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 130 R C 1.573 177.905 176.300 0.053 0.000 1.110 130 R CA 1.756 57.885 56.100 0.048 0.000 0.988 130 R CB -0.296 30.018 30.300 0.024 0.000 0.871 130 R HN 0.775 nan 8.270 nan 0.000 0.458 131 I N -4.244 116.371 120.570 0.074 0.000 3.654 131 I HA 0.439 4.609 4.170 -0.000 0.000 0.337 131 I C 0.380 176.561 176.117 0.107 0.000 1.568 131 I CA -0.179 61.172 61.300 0.084 0.000 1.115 131 I CB 0.853 38.907 38.000 0.090 0.000 1.300 131 I HN 0.086 nan 8.210 nan 0.000 0.471 132 G N 1.893 110.752 108.800 0.099 0.000 2.198 132 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 132 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 132 G C -0.139 174.834 174.900 0.121 0.000 1.025 132 G CA 0.633 45.790 45.100 0.095 0.000 0.769 132 G HN 0.498 nan 8.290 nan 0.000 0.507 133 L N -1.003 120.319 121.223 0.165 0.000 2.298 133 L HA 0.839 5.179 4.340 -0.000 0.000 0.268 133 L C 1.012 177.969 176.870 0.145 0.000 1.010 133 L CA -1.341 53.612 54.840 0.188 0.000 0.812 133 L CB 1.765 43.995 42.059 0.286 0.000 1.331 133 L HN 0.195 nan 8.230 nan 0.000 0.450 134 V N -1.786 118.152 119.914 0.041 0.000 2.966 134 V HA 0.607 4.726 4.120 -0.000 0.000 0.317 134 V C -2.493 173.341 176.094 -0.433 0.000 1.070 134 V CA -2.157 60.093 62.300 -0.084 0.000 1.008 134 V CB 1.069 32.851 31.823 -0.069 0.000 1.070 134 V HN 0.581 nan 8.190 nan 0.000 0.457 135 P HA 0.301 nan 4.420 nan 0.000 0.271 135 P C -1.391 175.450 177.300 -0.765 0.000 1.220 135 P CA 0.404 62.929 63.100 -0.959 0.000 0.768 135 P CB 0.901 32.404 31.700 -0.328 0.000 0.848 136 D N -0.461 119.358 120.400 -0.969 0.000 2.758 136 D HA 0.323 4.963 4.640 -0.000 0.000 0.279 136 D C -0.387 175.906 176.300 -0.011 0.000 1.111 136 D CA -1.044 52.777 54.000 -0.298 0.000 1.109 136 D CB 0.092 40.795 40.800 -0.162 0.000 1.428 136 D HN 0.160 nan 8.370 nan 0.000 0.586 137 S N -1.462 114.297 115.700 0.099 0.000 3.635 137 S HA 0.058 4.528 4.470 -0.000 0.000 0.328 137 S C 1.255 176.054 174.600 0.332 0.000 1.135 137 S CA 1.403 59.727 58.200 0.207 0.000 0.942 137 S CB -1.899 61.461 63.200 0.266 0.000 0.930 137 S HN 1.753 nan 8.310 nan 0.000 0.512 138 G N -0.692 108.263 108.800 0.258 0.000 2.176 138 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 138 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 138 G C 0.589 175.625 174.900 0.227 0.000 0.979 138 G CA 0.529 45.848 45.100 0.365 0.000 0.641 138 G HN 0.902 nan 8.290 nan 0.000 0.530 139 L N 2.186 123.486 121.223 0.128 0.000 2.083 139 L HA 0.082 4.421 4.340 -0.000 0.000 0.209 139 L C 2.894 179.770 176.870 0.010 0.000 1.083 139 L CA 3.200 58.067 54.840 0.046 0.000 0.752 139 L CB -0.506 41.597 42.059 0.075 0.000 0.899 139 L HN 0.780 nan 8.230 nan 0.000 0.433 140 S N -1.857 113.852 115.700 0.016 0.000 2.481 140 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 140 S C 1.930 176.552 174.600 0.037 0.000 0.996 140 S CA 0.868 59.069 58.200 0.001 0.000 0.942 140 S CB -0.938 62.256 63.200 -0.009 0.000 0.768 140 S HN 0.494 nan 8.310 nan 0.000 0.520 141 F N 1.736 121.649 119.950 -0.062 0.000 2.188 141 F HA 0.348 4.875 4.527 -0.000 0.000 0.289 141 F C 1.842 177.548 175.800 -0.158 0.000 1.082 141 F CA 0.667 58.627 58.000 -0.067 0.000 1.282 141 F CB -0.208 38.815 39.000 0.039 0.000 1.060 141 F HN 0.106 nan 8.300 nan 0.000 0.493 142 L N -0.295 120.939 121.223 0.019 0.000 2.044 142 L HA -0.160 4.179 4.340 -0.000 0.000 0.205 142 L C 2.389 179.108 176.870 -0.253 0.000 1.075 142 L CA 0.718 55.422 54.840 -0.226 0.000 0.747 142 L CB -0.814 40.991 42.059 -0.424 0.000 0.903 142 L HN 0.246 nan 8.230 nan 0.000 0.435 143 L N 0.715 121.829 121.223 -0.183 0.000 1.990 143 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 143 L C -0.418 176.339 176.870 -0.188 0.000 1.072 143 L CA 2.365 57.107 54.840 -0.163 0.000 0.755 143 L CB -1.561 40.438 42.059 -0.100 0.000 0.889 143 L HN 0.076 nan 8.230 nan 0.000 0.432 144 P HA -0.139 nan 4.420 nan 0.000 0.217 144 P C 1.464 178.585 177.300 -0.300 0.000 1.150 144 P CA 1.566 64.530 63.100 -0.228 0.000 0.832 144 P CB -0.055 31.501 31.700 -0.239 0.000 0.787 145 R N -0.776 119.473 120.500 -0.418 0.000 2.075 145 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 145 R C 2.348 178.509 176.300 -0.231 0.000 1.126 145 R CA 1.109 56.917 56.100 -0.486 0.000 0.963 145 R CB -1.019 28.896 30.300 -0.642 0.000 0.858 145 R HN 0.225 nan 8.270 nan 0.000 0.435 146 L N 0.274 121.372 121.223 -0.208 0.000 2.072 146 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 146 L C 2.061 178.846 176.870 -0.141 0.000 1.079 146 L CA 0.968 55.715 54.840 -0.156 0.000 0.752 146 L CB -0.145 41.800 42.059 -0.189 0.000 0.906 146 L HN 0.166 nan 8.230 nan 0.000 0.436 147 V N -4.071 115.754 119.914 -0.148 0.000 3.477 147 V HA 0.603 4.722 4.120 -0.000 0.000 0.297 147 V C 0.615 176.648 176.094 -0.102 0.000 1.433 147 V CA 0.013 62.238 62.300 -0.124 0.000 1.052 147 V CB -0.330 31.415 31.823 -0.132 0.000 0.895 147 V HN 0.401 nan 8.190 nan 0.000 0.438 148 G N 0.519 109.251 108.800 -0.113 0.000 2.690 148 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 148 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 148 G C -0.323 174.518 174.900 -0.099 0.000 1.277 148 G CA -0.100 44.943 45.100 -0.095 0.000 0.799 148 G HN 0.782 nan 8.290 nan 0.000 0.613 149 L N 1.573 122.741 121.223 -0.090 0.000 2.046 149 L HA 0.268 4.608 4.340 -0.000 0.000 0.208 149 L C 3.072 179.906 176.870 -0.060 0.000 1.077 149 L CA 3.340 58.132 54.840 -0.081 0.000 0.747 149 L CB -0.984 41.032 42.059 -0.071 0.000 0.896 149 L HN 1.606 nan 8.230 nan 0.000 0.432 150 A N -0.427 122.363 122.820 -0.050 0.000 1.883 150 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 150 A C 2.234 179.793 177.584 -0.041 0.000 1.186 150 A CA 1.962 53.975 52.037 -0.039 0.000 0.624 150 A CB -0.528 18.451 19.000 -0.034 0.000 0.822 150 A HN 0.403 nan 8.150 nan 0.000 0.444 151 K N -0.155 120.215 120.400 -0.050 0.000 2.103 151 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 151 K C 2.248 178.818 176.600 -0.051 0.000 1.052 151 K CA 1.270 57.527 56.287 -0.051 0.000 0.945 151 K CB -1.023 31.439 32.500 -0.064 0.000 0.722 151 K HN 0.452 nan 8.250 nan 0.000 0.443 152 A N 1.783 124.566 122.820 -0.062 0.000 1.908 152 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 152 A C 2.242 179.803 177.584 -0.037 0.000 1.181 152 A CA 1.621 53.623 52.037 -0.059 0.000 0.627 152 A CB -0.512 18.439 19.000 -0.082 0.000 0.818 152 A HN 0.406 nan 8.150 nan 0.000 0.445 153 Q N -0.914 118.864 119.800 -0.036 0.000 2.030 153 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 153 Q C 2.216 178.209 176.000 -0.011 0.000 0.986 153 Q CA 1.800 57.590 55.803 -0.022 0.000 0.843 153 Q CB -0.235 28.489 28.738 -0.023 0.000 0.904 153 Q HN 0.848 nan 8.270 nan 0.000 0.420 154 E N 0.647 120.838 120.200 -0.014 0.000 2.051 154 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 154 E C 2.058 178.660 176.600 0.002 0.000 0.991 154 E CA 0.802 57.198 56.400 -0.006 0.000 0.799 154 E CB -0.020 29.673 29.700 -0.011 0.000 0.748 154 E HN 0.299 nan 8.360 nan 0.000 0.449 155 L N 0.511 121.733 121.223 -0.002 0.000 2.046 155 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 155 L C 2.611 179.501 176.870 0.033 0.000 1.077 155 L CA 0.915 55.762 54.840 0.012 0.000 0.747 155 L CB -0.393 41.666 42.059 0.001 0.000 0.896 155 L HN 0.250 nan 8.230 nan 0.000 0.432 156 L N -0.765 120.475 121.223 0.028 0.000 2.044 156 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 156 L C 2.451 179.351 176.870 0.049 0.000 1.075 156 L CA 0.973 55.842 54.840 0.049 0.000 0.747 156 L CB -0.329 41.746 42.059 0.027 0.000 0.903 156 L HN 0.219 nan 8.230 nan 0.000 0.435 157 L N -0.706 120.535 121.223 0.029 0.000 2.109 157 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 157 L C 2.139 179.028 176.870 0.031 0.000 1.086 157 L CA 0.988 55.845 54.840 0.028 0.000 0.760 157 L CB -0.194 41.875 42.059 0.016 0.000 0.910 157 L HN 0.266 nan 8.230 nan 0.000 0.437 158 L N -1.779 119.460 121.223 0.026 0.000 2.590 158 L HA 0.117 4.456 4.340 -0.000 0.000 0.227 158 L C 1.285 178.173 176.870 0.030 0.000 1.099 158 L CA -0.102 54.752 54.840 0.024 0.000 0.872 158 L CB 0.183 42.252 42.059 0.016 0.000 1.088 158 L HN 0.194 nan 8.230 nan 0.000 0.479 159 S N 1.081 116.804 115.700 0.040 0.000 3.477 159 S HA -0.087 4.383 4.470 -0.000 0.000 0.371 159 S C -1.806 172.814 174.600 0.034 0.000 0.965 159 S CA -0.387 57.840 58.200 0.046 0.000 1.239 159 S CB -0.914 62.317 63.200 0.052 0.000 0.918 159 S HN 0.258 nan 8.310 nan 0.000 0.498 160 P HA 0.204 nan 4.420 nan 0.000 0.274 160 P C -0.281 177.040 177.300 0.034 0.000 1.246 160 P CA -0.541 62.574 63.100 0.025 0.000 0.795 160 P CB 0.494 32.206 31.700 0.020 0.000 1.006 161 R N 2.110 122.628 120.500 0.029 0.000 2.196 161 R HA 0.366 4.706 4.340 -0.000 0.000 0.340 161 R C -0.440 175.889 176.300 0.048 0.000 1.043 161 R CA -0.496 55.624 56.100 0.035 0.000 0.883 161 R CB -0.299 30.012 30.300 0.017 0.000 1.078 161 R HN 0.474 nan 8.270 nan 0.000 0.462 162 L N 4.056 125.330 121.223 0.084 0.000 2.292 162 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 162 L C 0.742 177.688 176.870 0.126 0.000 1.065 162 L CA -0.537 54.360 54.840 0.095 0.000 0.806 162 L CB 1.633 43.753 42.059 0.101 0.000 1.175 162 L HN 0.770 nan 8.230 nan 0.000 0.431 163 S N 1.924 117.674 115.700 0.083 0.000 2.624 163 S HA 0.331 4.801 4.470 -0.000 0.000 0.263 163 S C 1.133 175.810 174.600 0.127 0.000 1.287 163 S CA -0.118 58.130 58.200 0.081 0.000 0.990 163 S CB 1.512 64.738 63.200 0.043 0.000 0.950 163 S HN 0.688 nan 8.310 nan 0.000 0.561 164 A N 0.739 123.631 122.820 0.120 0.000 1.902 164 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 164 A C 2.007 179.630 177.584 0.065 0.000 1.181 164 A CA 1.769 53.894 52.037 0.147 0.000 0.623 164 A CB -1.248 17.816 19.000 0.106 0.000 0.818 164 A HN 0.886 nan 8.150 nan 0.000 0.443 165 E N 0.173 120.396 120.200 0.038 0.000 2.077 165 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 165 E C 1.920 178.516 176.600 -0.008 0.000 0.989 165 E CA 1.525 57.931 56.400 0.011 0.000 0.800 165 E CB -0.258 29.448 29.700 0.010 0.000 0.746 165 E HN 0.763 nan 8.360 nan 0.000 0.452 166 E N 0.138 120.338 120.200 0.001 0.000 2.072 166 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 166 E C 2.040 178.604 176.600 -0.060 0.000 0.985 166 E CA 0.916 57.305 56.400 -0.018 0.000 0.801 166 E CB -0.147 29.553 29.700 0.000 0.000 0.750 166 E HN 0.284 nan 8.360 nan 0.000 0.452 167 A N 1.156 123.932 122.820 -0.072 0.000 1.902 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 167 A C 2.156 179.606 177.584 -0.223 0.000 1.181 167 A CA 1.053 52.955 52.037 -0.224 0.000 0.623 167 A CB -0.532 18.241 19.000 -0.378 0.000 0.818 167 A HN 0.241 nan 8.150 nan 0.000 0.443 168 L N -0.139 121.003 121.223 -0.136 0.000 2.046 168 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 168 L C 2.642 179.447 176.870 -0.108 0.000 1.077 168 L CA 2.277 57.047 54.840 -0.118 0.000 0.747 168 L CB -0.787 41.237 42.059 -0.057 0.000 0.896 168 L HN 0.334 nan 8.230 nan 0.000 0.432 169 A N -0.690 122.080 122.820 -0.083 0.000 1.933 169 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 169 A C 2.224 179.755 177.584 -0.087 0.000 1.175 169 A CA 1.974 53.970 52.037 -0.069 0.000 0.628 169 A CB -0.821 18.149 19.000 -0.050 0.000 0.814 169 A HN 0.528 nan 8.150 nan 0.000 0.444 170 L N -2.141 119.012 121.223 -0.117 0.000 2.341 170 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 170 L C 1.835 178.609 176.870 -0.160 0.000 1.115 170 L CA 0.741 55.503 54.840 -0.129 0.000 0.820 170 L CB -0.216 41.758 42.059 -0.143 0.000 0.944 170 L HN 0.605 nan 8.230 nan 0.000 0.452 171 G N -0.627 108.051 108.800 -0.203 0.000 2.184 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 171 G C 0.817 175.501 174.900 -0.359 0.000 0.995 171 G CA 0.102 45.050 45.100 -0.253 0.000 0.651 171 G HN 0.205 nan 8.290 nan 0.000 0.511 172 L N 0.030 121.023 121.223 -0.384 0.000 2.131 172 L HA 0.165 4.505 4.340 -0.000 0.000 0.210 172 L C 1.550 178.100 176.870 -0.533 0.000 1.092 172 L CA 1.796 56.333 54.840 -0.504 0.000 0.759 172 L CB -0.329 41.295 42.059 -0.726 0.000 0.903 172 L HN 0.565 nan 8.230 nan 0.000 0.435 173 V N -6.055 113.577 119.914 -0.471 0.000 3.078 173 V HA 0.290 4.410 4.120 -0.000 0.000 0.311 173 V C 0.231 176.107 176.094 -0.365 0.000 1.138 173 V CA -0.828 61.255 62.300 -0.361 0.000 1.007 173 V CB 1.622 33.337 31.823 -0.180 0.000 1.045 173 V HN 0.062 nan 8.190 nan 0.000 0.432 174 H N 1.053 120.083 119.070 -0.066 0.000 2.562 174 H HA 0.495 5.051 4.556 -0.000 0.000 0.267 174 H C 0.506 175.817 175.328 -0.030 0.000 0.959 174 H CA 0.449 56.470 56.048 -0.046 0.000 1.204 174 H CB 0.434 30.175 29.762 -0.036 0.000 1.430 174 H HN 0.563 nan 8.280 nan 0.000 0.545 175 R N -0.182 120.362 120.500 0.073 0.000 2.629 175 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 175 R C -1.827 174.493 176.300 0.034 0.000 1.051 175 R CA -0.714 55.415 56.100 0.048 0.000 0.895 175 R CB 2.848 33.182 30.300 0.056 0.000 1.246 175 R HN -0.148 nan 8.270 nan 0.000 0.459 176 V N 2.657 122.588 119.914 0.028 0.000 2.540 176 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 176 V C -0.428 175.683 176.094 0.028 0.000 1.035 176 V CA -0.661 61.658 62.300 0.031 0.000 0.873 176 V CB 1.857 33.696 31.823 0.027 0.000 0.992 176 V HN 0.604 nan 8.190 nan 0.000 0.428 177 V N 2.990 122.922 119.914 0.030 0.000 3.078 177 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 177 V C -2.957 173.151 176.094 0.024 0.000 1.138 177 V CA -3.050 59.266 62.300 0.026 0.000 1.007 177 V CB 2.113 33.953 31.823 0.027 0.000 1.045 177 V HN 0.630 nan 8.190 nan 0.000 0.432 178 P HA 0.199 nan 4.420 nan 0.000 0.265 178 P C 0.840 178.151 177.300 0.019 0.000 1.187 178 P CA 0.834 63.945 63.100 0.017 0.000 0.766 178 P CB 0.897 32.606 31.700 0.015 0.000 0.820 179 A N 4.451 127.282 122.820 0.017 0.000 1.948 179 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 179 A C 1.764 179.359 177.584 0.018 0.000 1.177 179 A CA 1.716 53.764 52.037 0.018 0.000 0.636 179 A CB -0.954 18.054 19.000 0.013 0.000 0.815 179 A HN 0.682 nan 8.150 nan 0.000 0.449 180 E N -0.653 119.556 120.200 0.015 0.000 2.418 180 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 180 E C 0.665 177.275 176.600 0.017 0.000 1.026 180 E CA 0.887 57.296 56.400 0.015 0.000 0.862 180 E CB -0.116 29.591 29.700 0.012 0.000 0.799 180 E HN 0.455 nan 8.360 nan 0.000 0.518 181 K N 0.312 120.723 120.400 0.019 0.000 2.374 181 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 181 K C 1.775 178.390 176.600 0.024 0.000 1.040 181 K CA -0.216 56.083 56.287 0.020 0.000 1.085 181 K CB 0.141 32.652 32.500 0.018 0.000 0.873 181 K HN 0.073 nan 8.250 nan 0.000 0.539 182 L N 1.285 122.524 121.223 0.027 0.000 1.956 182 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 182 L C 1.942 178.834 176.870 0.037 0.000 1.073 182 L CA 1.902 56.762 54.840 0.034 0.000 0.762 182 L CB -0.421 41.661 42.059 0.038 0.000 0.889 182 L HN 0.047 nan 8.230 nan 0.000 0.433 183 M N -0.650 118.972 119.600 0.037 0.000 2.159 183 M HA -0.205 4.274 4.480 -0.000 0.000 0.263 183 M C 2.240 178.559 176.300 0.032 0.000 1.063 183 M CA 1.686 57.009 55.300 0.038 0.000 1.110 183 M CB -1.351 31.271 32.600 0.036 0.000 1.374 183 M HN 0.523 nan 8.290 nan 0.000 0.411 184 E N 0.284 120.500 120.200 0.027 0.000 2.051 184 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 184 E C 1.774 178.389 176.600 0.024 0.000 0.991 184 E CA 1.150 57.565 56.400 0.024 0.000 0.799 184 E CB 0.228 29.941 29.700 0.021 0.000 0.748 184 E HN 0.369 nan 8.360 nan 0.000 0.449 185 E N 0.267 120.482 120.200 0.025 0.000 2.072 185 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 185 E C 1.967 178.583 176.600 0.026 0.000 0.985 185 E CA 0.989 57.404 56.400 0.025 0.000 0.801 185 E CB -0.303 29.412 29.700 0.025 0.000 0.750 185 E HN 0.369 nan 8.360 nan 0.000 0.452 186 A N 1.370 124.208 122.820 0.031 0.000 1.877 186 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 186 A C 2.249 179.851 177.584 0.030 0.000 1.186 186 A CA 1.282 53.339 52.037 0.034 0.000 0.620 186 A CB -0.607 18.421 19.000 0.046 0.000 0.822 186 A HN 0.238 nan 8.150 nan 0.000 0.443 187 L N -0.159 121.082 121.223 0.031 0.000 2.093 187 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 187 L C 2.578 179.464 176.870 0.025 0.000 1.085 187 L CA 2.511 57.368 54.840 0.029 0.000 0.755 187 L CB -0.811 41.265 42.059 0.028 0.000 0.904 187 L HN 0.361 nan 8.230 nan 0.000 0.435 188 S N -0.892 114.822 115.700 0.024 0.000 2.359 188 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 188 S C 2.041 176.654 174.600 0.022 0.000 1.035 188 S CA 1.683 59.897 58.200 0.023 0.000 1.018 188 S CB -0.555 62.658 63.200 0.022 0.000 0.876 188 S HN 0.459 nan 8.310 nan 0.000 0.448 189 L N 1.881 123.114 121.223 0.016 0.000 2.046 189 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 189 L C 2.500 179.371 176.870 0.002 0.000 1.077 189 L CA 2.179 57.022 54.840 0.006 0.000 0.747 189 L CB -1.338 40.718 42.059 -0.004 0.000 0.896 189 L HN 0.322 nan 8.230 nan 0.000 0.432 190 A N -0.568 122.257 122.820 0.007 0.000 1.902 190 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 190 A C 2.340 179.939 177.584 0.023 0.000 1.181 190 A CA 1.993 54.035 52.037 0.008 0.000 0.623 190 A CB -0.541 18.471 19.000 0.018 0.000 0.818 190 A HN 0.529 nan 8.150 nan 0.000 0.443 191 K N -0.425 119.993 120.400 0.031 0.000 2.097 191 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 191 K C 1.932 178.566 176.600 0.056 0.000 1.050 191 K CA 1.483 57.795 56.287 0.042 0.000 0.938 191 K CB -0.154 32.368 32.500 0.037 0.000 0.718 191 K HN 0.639 nan 8.250 nan 0.000 0.442 192 E N 0.862 121.093 120.200 0.052 0.000 2.072 192 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 192 E C 2.029 178.692 176.600 0.106 0.000 0.985 192 E CA 0.881 57.324 56.400 0.072 0.000 0.801 192 E CB -0.056 29.677 29.700 0.055 0.000 0.750 192 E HN 0.216 nan 8.360 nan 0.000 0.452 193 L N 0.536 121.800 121.223 0.068 0.000 2.141 193 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 193 L C 2.486 179.467 176.870 0.186 0.000 1.094 193 L CA 0.751 55.641 54.840 0.082 0.000 0.763 193 L CB -0.361 41.633 42.059 -0.107 0.000 0.908 193 L HN 0.134 nan 8.230 nan 0.000 0.437 194 A N -0.958 121.932 122.820 0.116 0.000 2.125 194 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 194 A C 2.035 179.700 177.584 0.136 0.000 1.156 194 A CA 1.141 53.248 52.037 0.115 0.000 0.671 194 A CB -0.163 18.882 19.000 0.075 0.000 0.794 194 A HN 0.411 nan 8.150 nan 0.000 0.459 195 Q N -0.478 119.415 119.800 0.156 0.000 2.282 195 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 195 Q C 0.981 177.134 176.000 0.255 0.000 0.878 195 Q CA 0.565 56.469 55.803 0.169 0.000 0.944 195 Q CB 0.304 29.123 28.738 0.134 0.000 1.100 195 Q HN 0.554 nan 8.270 nan 0.000 0.509 196 G N 2.404 111.365 108.800 0.268 0.000 2.543 196 G HA2 0.279 4.239 3.960 -0.000 0.000 0.290 196 G HA3 0.279 4.239 3.960 -0.000 0.000 0.290 196 G C -2.377 172.379 174.900 -0.240 0.000 1.310 196 G CA -1.133 44.072 45.100 0.176 0.000 1.025 196 G HN -0.081 nan 8.290 nan 0.000 0.502 197 P HA 0.117 nan 4.420 nan 0.000 0.252 197 P C 0.906 177.721 177.300 -0.809 0.000 1.727 197 P CA 0.006 62.495 63.100 -1.019 0.000 1.134 197 P CB 0.168 31.037 31.700 -1.385 0.000 1.876 198 T N 2.178 116.514 114.554 -0.363 0.000 2.721 198 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 198 T C 1.822 176.462 174.700 -0.100 0.000 1.038 198 T CA 1.292 63.334 62.100 -0.097 0.000 1.145 198 T CB -0.194 68.687 68.868 0.021 0.000 0.858 198 T HN 0.297 nan 8.240 nan 0.000 0.459 199 R N 1.123 121.535 120.500 -0.148 0.000 2.092 199 R HA 0.201 4.540 4.340 -0.000 0.000 0.231 199 R C 2.765 178.992 176.300 -0.122 0.000 1.119 199 R CA 1.260 57.301 56.100 -0.098 0.000 0.970 199 R CB -1.230 29.020 30.300 -0.085 0.000 0.864 199 R HN 0.498 nan 8.270 nan 0.000 0.440 200 A N 0.187 122.860 122.820 -0.245 0.000 1.902 200 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 200 A C 2.083 179.614 177.584 -0.088 0.000 1.181 200 A CA 1.053 52.956 52.037 -0.222 0.000 0.623 200 A CB -0.756 18.024 19.000 -0.367 0.000 0.818 200 A HN 0.378 nan 8.150 nan 0.000 0.443 201 Y N -0.261 119.992 120.300 -0.079 0.000 2.145 201 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 201 Y C 3.027 178.913 175.900 -0.025 0.000 1.145 201 Y CA 0.540 58.611 58.100 -0.047 0.000 1.148 201 Y CB -0.306 38.128 38.460 -0.042 0.000 0.981 201 Y HN 0.376 nan 8.280 nan 0.000 0.507 202 A N 0.477 123.380 122.820 0.139 0.000 1.883 202 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 202 A C 2.160 179.775 177.584 0.051 0.000 1.186 202 A CA 1.680 53.763 52.037 0.077 0.000 0.624 202 A CB -1.078 17.947 19.000 0.042 0.000 0.822 202 A HN 0.485 nan 8.150 nan 0.000 0.444 203 L N -1.003 120.235 121.223 0.026 0.000 2.217 203 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 203 L C 2.633 179.518 176.870 0.025 0.000 1.107 203 L CA 1.449 56.296 54.840 0.013 0.000 0.783 203 L CB -0.775 41.275 42.059 -0.016 0.000 0.919 203 L HN 0.323 nan 8.230 nan 0.000 0.442 204 T N -0.369 114.209 114.554 0.040 0.000 2.821 204 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 204 T C 1.914 176.652 174.700 0.062 0.000 1.046 204 T CA 1.097 63.225 62.100 0.047 0.000 1.139 204 T CB -0.024 68.885 68.868 0.068 0.000 0.871 204 T HN 0.272 nan 8.240 nan 0.000 0.454 205 K N 1.028 121.476 120.400 0.079 0.000 2.097 205 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 205 K C 2.371 179.029 176.600 0.098 0.000 1.049 205 K CA 1.063 57.407 56.287 0.095 0.000 0.933 205 K CB -0.041 32.518 32.500 0.098 0.000 0.717 205 K HN 0.297 nan 8.250 nan 0.000 0.442 206 K N 0.805 121.248 120.400 0.072 0.000 2.057 206 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 206 K C 2.135 178.776 176.600 0.068 0.000 1.049 206 K CA 1.101 57.427 56.287 0.065 0.000 0.931 206 K CB -0.161 32.363 32.500 0.040 0.000 0.714 206 K HN 0.076 nan 8.250 nan 0.000 0.440 207 L N 0.975 122.228 121.223 0.049 0.000 2.046 207 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 207 L C 2.383 179.281 176.870 0.047 0.000 1.077 207 L CA 1.129 55.990 54.840 0.035 0.000 0.747 207 L CB -0.433 41.633 42.059 0.013 0.000 0.896 207 L HN 0.171 nan 8.230 nan 0.000 0.432 208 L N -0.894 120.369 121.223 0.067 0.000 2.056 208 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 208 L C 2.559 179.532 176.870 0.173 0.000 1.078 208 L CA 0.731 55.623 54.840 0.087 0.000 0.749 208 L CB -0.452 41.668 42.059 0.102 0.000 0.901 208 L HN 0.243 nan 8.230 nan 0.000 0.433 209 L N 0.058 121.411 121.223 0.216 0.000 2.079 209 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 209 L C 2.168 179.259 176.870 0.368 0.000 1.081 209 L CA 1.891 56.931 54.840 0.334 0.000 0.752 209 L CB -0.324 41.894 42.059 0.266 0.000 0.896 209 L HN 0.255 nan 8.230 nan 0.000 0.433 210 E N -2.539 117.797 120.200 0.228 0.000 2.498 210 E HA -0.054 4.295 4.350 -0.000 0.000 0.203 210 E C 1.817 178.502 176.600 0.143 0.000 1.013 210 E CA 0.403 56.927 56.400 0.207 0.000 0.927 210 E CB 0.225 30.005 29.700 0.134 0.000 1.012 210 E HN 0.398 nan 8.360 nan 0.000 0.482 211 T N -0.553 114.044 114.554 0.073 0.000 2.699 211 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 211 T C 1.189 175.817 174.700 -0.121 0.000 1.036 211 T CA 1.639 63.695 62.100 -0.073 0.000 1.147 211 T CB -0.256 68.484 68.868 -0.213 0.000 0.862 211 T HN 0.356 nan 8.240 nan 0.000 0.446 212 Y N 1.427 121.729 120.300 0.003 0.000 2.352 212 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 212 Y C 2.498 178.396 175.900 -0.002 0.000 1.136 212 Y CA 1.317 59.403 58.100 -0.023 0.000 1.227 212 Y CB -0.208 38.203 38.460 -0.083 0.000 0.991 212 Y HN 0.367 nan 8.280 nan 0.000 0.545 213 R N 0.064 120.662 120.500 0.165 0.000 2.310 213 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 213 R C -0.223 176.119 176.300 0.070 0.000 0.933 213 R CA 0.158 56.326 56.100 0.114 0.000 1.054 213 R CB -0.364 30.013 30.300 0.129 0.000 0.985 213 R HN 0.177 nan 8.270 nan 0.000 0.489 214 L N 2.254 123.505 121.223 0.047 0.000 2.334 214 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 214 L C 0.402 177.277 176.870 0.007 0.000 1.075 214 L CA -0.967 53.886 54.840 0.023 0.000 0.804 214 L CB 1.630 43.696 42.059 0.010 0.000 1.174 214 L HN 0.202 nan 8.230 nan 0.000 0.438 215 S N 1.536 117.240 115.700 0.007 0.000 2.614 215 S HA 0.136 4.606 4.470 -0.000 0.000 0.265 215 S C 0.805 175.400 174.600 -0.008 0.000 1.303 215 S CA -0.722 57.478 58.200 0.001 0.000 1.000 215 S CB 1.227 64.430 63.200 0.004 0.000 0.935 215 S HN 0.583 nan 8.310 nan 0.000 0.551 216 L N 1.766 122.981 121.223 -0.012 0.000 2.042 216 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 216 L C 2.422 179.283 176.870 -0.014 0.000 1.076 216 L CA 2.340 57.169 54.840 -0.018 0.000 0.749 216 L CB -1.723 40.325 42.059 -0.017 0.000 0.893 216 L HN 0.949 nan 8.230 nan 0.000 0.432 217 T N -0.713 113.835 114.554 -0.009 0.000 2.720 217 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 217 T C 1.779 176.475 174.700 -0.006 0.000 1.037 217 T CA 1.839 63.934 62.100 -0.007 0.000 1.144 217 T CB -0.232 68.634 68.868 -0.004 0.000 0.864 217 T HN 0.520 nan 8.240 nan 0.000 0.444 218 E N 0.478 120.676 120.200 -0.004 0.000 2.152 218 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 218 E C 2.369 178.966 176.600 -0.004 0.000 0.983 218 E CA 0.728 57.128 56.400 -0.001 0.000 0.818 218 E CB -0.155 29.549 29.700 0.006 0.000 0.758 218 E HN 0.476 nan 8.360 nan 0.000 0.467 219 A N 0.904 123.718 122.820 -0.010 0.000 1.902 219 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 219 A C 2.131 179.704 177.584 -0.018 0.000 1.181 219 A CA 0.957 52.984 52.037 -0.017 0.000 0.623 219 A CB -0.575 18.407 19.000 -0.031 0.000 0.818 219 A HN 0.280 nan 8.150 nan 0.000 0.443 220 L N -0.873 120.339 121.223 -0.018 0.000 2.093 220 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 220 L C 3.073 179.934 176.870 -0.016 0.000 1.085 220 L CA 0.987 55.816 54.840 -0.018 0.000 0.755 220 L CB -0.556 41.493 42.059 -0.017 0.000 0.904 220 L HN 0.446 nan 8.230 nan 0.000 0.435 221 A N -0.017 122.796 122.820 -0.012 0.000 1.898 221 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 221 A C 2.197 179.775 177.584 -0.010 0.000 1.181 221 A CA 1.460 53.491 52.037 -0.010 0.000 0.620 221 A CB -0.598 18.399 19.000 -0.006 0.000 0.819 221 A HN 0.305 nan 8.150 nan 0.000 0.442 222 L N 0.138 121.356 121.223 -0.008 0.000 2.056 222 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 222 L C 2.174 179.036 176.870 -0.013 0.000 1.078 222 L CA 2.311 57.147 54.840 -0.007 0.000 0.749 222 L CB -0.676 41.383 42.059 -0.001 0.000 0.901 222 L HN 0.519 nan 8.230 nan 0.000 0.433 223 E N -0.491 119.698 120.200 -0.017 0.000 2.058 223 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 223 E C 2.173 178.755 176.600 -0.030 0.000 0.997 223 E CA 1.241 57.627 56.400 -0.024 0.000 0.801 223 E CB -0.331 29.352 29.700 -0.027 0.000 0.746 223 E HN 0.652 nan 8.360 nan 0.000 0.450 224 A N 0.858 123.662 122.820 -0.026 0.000 1.877 224 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 224 A C 2.510 180.077 177.584 -0.029 0.000 1.186 224 A CA 1.340 53.360 52.037 -0.028 0.000 0.620 224 A CB -0.725 18.262 19.000 -0.022 0.000 0.822 224 A HN 0.126 nan 8.150 nan 0.000 0.443 225 V N 0.190 120.091 119.914 -0.022 0.000 2.295 225 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 225 V C 2.548 178.627 176.094 -0.025 0.000 1.049 225 V CA 1.962 64.250 62.300 -0.020 0.000 1.024 225 V CB -0.712 31.103 31.823 -0.013 0.000 0.648 225 V HN 0.564 nan 8.190 nan 0.000 0.447 226 L N -0.628 120.580 121.223 -0.026 0.000 2.156 226 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 226 L C 2.567 179.407 176.870 -0.049 0.000 1.095 226 L CA 1.279 56.100 54.840 -0.031 0.000 0.770 226 L CB -0.558 41.487 42.059 -0.023 0.000 0.914 226 L HN 0.345 nan 8.230 nan 0.000 0.439 227 Q N 0.651 120.417 119.800 -0.057 0.000 2.167 227 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 227 Q C 2.121 178.066 176.000 -0.091 0.000 0.970 227 Q CA 1.710 57.461 55.803 -0.086 0.000 0.855 227 Q CB -0.421 28.267 28.738 -0.083 0.000 0.911 227 Q HN 0.397 nan 8.270 nan 0.000 0.438 228 G N -0.082 108.680 108.800 -0.062 0.000 2.440 228 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 228 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 228 G C 1.267 176.137 174.900 -0.050 0.000 1.154 228 G CA 0.901 45.970 45.100 -0.052 0.000 0.767 228 G HN 0.432 nan 8.290 nan 0.000 0.552 229 Q N 0.082 119.855 119.800 -0.045 0.000 2.046 229 Q HA 0.075 4.415 4.340 -0.000 0.000 0.200 229 Q C 3.053 179.023 176.000 -0.051 0.000 0.975 229 Q CA 1.210 56.991 55.803 -0.038 0.000 0.836 229 Q CB -0.272 28.447 28.738 -0.031 0.000 0.896 229 Q HN 0.461 nan 8.270 nan 0.000 0.428 230 A N 0.903 123.676 122.820 -0.077 0.000 1.908 230 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 230 A C 2.279 179.783 177.584 -0.134 0.000 1.181 230 A CA 1.651 53.626 52.037 -0.104 0.000 0.627 230 A CB -1.237 17.683 19.000 -0.134 0.000 0.818 230 A HN 0.495 nan 8.150 nan 0.000 0.445 231 G N -1.528 107.158 108.800 -0.189 0.000 2.470 231 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 231 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 231 G C 1.384 176.289 174.900 0.009 0.000 1.121 231 G CA 0.835 45.792 45.100 -0.239 0.000 0.766 231 G HN 0.483 nan 8.290 nan 0.000 0.553 232 Q N 0.608 120.412 119.800 0.006 0.000 2.392 232 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 232 Q C 1.366 177.395 176.000 0.049 0.000 0.917 232 Q CA 0.414 56.239 55.803 0.037 0.000 0.939 232 Q CB -0.036 28.710 28.738 0.013 0.000 1.063 232 Q HN 0.582 nan 8.270 nan 0.000 0.516 233 T N -2.485 112.100 114.554 0.052 0.000 2.898 233 T HA 0.057 4.406 4.350 -0.000 0.000 0.301 233 T C 1.081 175.830 174.700 0.082 0.000 1.049 233 T CA -0.362 61.768 62.100 0.051 0.000 1.095 233 T CB 1.563 70.445 68.868 0.024 0.000 0.976 233 T HN 0.133 nan 8.240 nan 0.000 0.539 234 Q N 0.426 120.264 119.800 0.063 0.000 2.170 234 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 234 Q C 1.195 177.259 176.000 0.106 0.000 0.976 234 Q CA 1.794 57.638 55.803 0.067 0.000 0.858 234 Q CB -0.165 28.605 28.738 0.054 0.000 0.907 234 Q HN 0.779 nan 8.270 nan 0.000 0.433 235 D N -0.638 119.845 120.400 0.137 0.000 2.144 235 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 235 D C 1.692 178.167 176.300 0.292 0.000 0.984 235 D CA 1.285 55.445 54.000 0.266 0.000 0.834 235 D CB -0.261 40.606 40.800 0.111 0.000 0.955 235 D HN 0.430 nan 8.370 nan 0.000 0.465 236 H N 0.879 119.999 119.070 0.083 0.000 2.389 236 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 236 H C 1.871 177.248 175.328 0.082 0.000 1.081 236 H CA 1.901 57.988 56.048 0.066 0.000 1.345 236 H CB 0.033 29.799 29.762 0.006 0.000 1.393 236 H HN 0.164 nan 8.280 nan 0.000 0.520 237 E N -0.292 119.856 120.200 -0.088 0.000 2.051 237 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 237 E C 2.105 178.651 176.600 -0.089 0.000 0.991 237 E CA 1.313 57.626 56.400 -0.145 0.000 0.799 237 E CB -0.000 29.679 29.700 -0.036 0.000 0.748 237 E HN 0.522 nan 8.360 nan 0.000 0.449 238 E N 0.034 120.232 120.200 -0.003 0.000 2.077 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 238 E C 1.899 178.476 176.600 -0.038 0.000 0.989 238 E CA 1.713 58.098 56.400 -0.024 0.000 0.800 238 E CB -0.772 28.916 29.700 -0.019 0.000 0.746 238 E HN 0.324 nan 8.360 nan 0.000 0.452 239 G N 0.139 108.996 108.800 0.094 0.000 2.440 239 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 239 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 239 G C 1.714 176.647 174.900 0.056 0.000 1.154 239 G CA 1.211 46.401 45.100 0.150 0.000 0.767 239 G HN 0.266 nan 8.290 nan 0.000 0.552 240 V N 1.128 121.003 119.914 -0.065 0.000 2.379 240 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 240 V C 3.461 179.576 176.094 0.034 0.000 1.044 240 V CA 2.497 64.759 62.300 -0.062 0.000 1.036 240 V CB -0.958 30.739 31.823 -0.210 0.000 0.664 240 V HN 0.536 nan 8.190 nan 0.000 0.453 241 R N 0.398 120.889 120.500 -0.015 0.000 2.081 241 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 241 R C 2.324 178.632 176.300 0.015 0.000 1.131 241 R CA 2.007 58.107 56.100 -0.001 0.000 0.960 241 R CB -1.515 28.768 30.300 -0.028 0.000 0.856 241 R HN 0.619 nan 8.270 nan 0.000 0.436 242 A N -0.380 122.439 122.820 -0.002 0.000 1.972 242 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 242 A C 2.201 179.804 177.584 0.032 0.000 1.169 242 A CA 1.415 53.439 52.037 -0.022 0.000 0.635 242 A CB -0.526 18.421 19.000 -0.090 0.000 0.810 242 A HN 0.680 nan 8.150 nan 0.000 0.446 243 F N 0.438 120.359 119.950 -0.048 0.000 2.206 243 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 243 F C 2.189 177.974 175.800 -0.024 0.000 1.090 243 F CA 1.347 59.332 58.000 -0.026 0.000 1.323 243 F CB -0.068 38.926 39.000 -0.009 0.000 1.028 243 F HN 0.087 nan 8.300 nan 0.000 0.492 244 R N 0.146 120.754 120.500 0.180 0.000 2.276 244 R HA -0.003 4.337 4.340 -0.000 0.000 0.203 244 R C 0.888 177.171 176.300 -0.027 0.000 1.017 244 R CA 0.979 57.129 56.100 0.084 0.000 1.010 244 R CB -0.186 30.179 30.300 0.107 0.000 0.900 244 R HN 0.410 nan 8.270 nan 0.000 0.469 245 E N 0.198 120.370 120.200 -0.048 0.000 2.558 245 E HA 0.079 4.428 4.350 -0.000 0.000 0.205 245 E C -0.033 176.510 176.600 -0.095 0.000 1.006 245 E CA 0.062 56.425 56.400 -0.061 0.000 0.961 245 E CB 1.038 30.712 29.700 -0.043 0.000 1.044 245 E HN 0.195 nan 8.360 nan 0.000 0.465 246 K N 1.511 121.817 120.400 -0.157 0.000 3.003 246 K HA -0.274 4.046 4.320 -0.000 0.000 0.257 246 K C -0.029 176.501 176.600 -0.117 0.000 0.958 246 K CA 1.997 58.176 56.287 -0.179 0.000 0.707 246 K CB -2.466 29.941 32.500 -0.155 0.000 1.279 246 K HN 0.531 nan 8.250 nan 0.000 0.479 247 R N -1.991 118.451 120.500 -0.097 0.000 2.854 247 R HA 0.774 5.113 4.340 -0.000 0.000 0.271 247 R C -3.039 173.216 176.300 -0.075 0.000 0.994 247 R CA -2.168 53.886 56.100 -0.076 0.000 0.945 247 R CB 1.355 31.615 30.300 -0.067 0.000 1.194 247 R HN 0.021 nan 8.270 nan 0.000 0.476 248 P HA 0.146 nan 4.420 nan 0.000 0.271 248 P C -2.312 174.896 177.300 -0.152 0.000 1.216 248 P CA -0.905 62.144 63.100 -0.085 0.000 0.771 248 P CB 0.340 32.003 31.700 -0.062 0.000 0.864 249 P HA 0.243 nan 4.420 nan 0.000 0.278 249 P C -0.513 176.465 177.300 -0.536 0.000 1.238 249 P CA -0.177 62.631 63.100 -0.487 0.000 0.794 249 P CB 0.665 31.868 31.700 -0.828 0.000 0.955 250 R N 2.979 123.204 120.500 -0.458 0.000 2.396 250 R HA 0.417 4.756 4.340 -0.000 0.000 0.292 250 R C -0.173 176.003 176.300 -0.206 0.000 1.240 250 R CA -0.646 55.297 56.100 -0.262 0.000 1.270 250 R CB -0.930 29.293 30.300 -0.128 0.000 1.108 250 R HN 0.446 nan 8.270 nan 0.000 0.573 251 F N 0.485 120.435 119.950 -0.001 0.000 2.410 251 F HA 0.177 4.704 4.527 -0.000 0.000 0.334 251 F C 1.630 177.428 175.800 -0.004 0.000 1.134 251 F CA 0.063 58.057 58.000 -0.011 0.000 1.227 251 F CB 1.714 40.697 39.000 -0.028 0.000 1.194 251 F HN 0.490 nan 8.300 nan 0.000 0.571 252 Q N 1.153 121.081 119.800 0.214 0.000 2.140 252 Q HA 0.208 4.548 4.340 -0.000 0.000 0.227 252 Q C 0.829 176.875 176.000 0.077 0.000 0.798 252 Q CA 0.356 56.226 55.803 0.113 0.000 0.987 252 Q CB 1.621 30.405 28.738 0.077 0.000 1.161 252 Q HN 1.075 nan 8.270 nan 0.000 0.480 253 G N 2.626 111.461 108.800 0.058 0.000 2.171 253 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.238 253 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.238 253 G C -0.045 174.856 174.900 0.001 0.000 1.039 253 G CA 0.584 45.686 45.100 0.004 0.000 0.759 253 G HN 0.365 nan 8.290 nan 0.000 0.501 254 R N 0.000 120.506 120.500 0.011 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.107 56.100 0.012 0.000 0.921 254 R CB 0.000 30.311 30.300 0.019 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535