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 3op0_1_A DATA FIRST_RESID 10 DATA SEQUENCE RQWEEARALG RAVRMLQRLE EQCVDPRLSV SPPSLRDLLP RTAQLLREVA DATA SEQUENCE HSRREAGGGG PGGPGGSGDF LLIYLANLEA KSRQVAALLP PRGRRSANDE DATA SEQUENCE LFRAGSRLRR QLAKLAIIFS HMHAELHALF PGGKYCGHMY QLTKAPAHTF DATA SEQUENCE WRESCGARCV LPWAEFESLL GTXHPVEPGX TALALRTTID LTXSGHVSIF DATA SEQUENCE EFDVFTRLFQ PWPTLLKNWQ LLAVNHPGYM AFLTYDEVQE RLQACRDKPG DATA SEQUENCE SYIFRPSCTR LGQWAIGYVS SDGSILQTIP ANKPLSQVLL EGQKDGFYLY DATA SEQUENCE PDGKTHNPDL TELGAENLYF Q 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.277 176.300 -0.038 0.000 0.893 10 R CA 0.000 56.109 56.100 0.015 0.000 0.921 10 R CB 0.000 30.303 30.300 0.004 0.000 0.687 11 Q N -0.326 119.438 119.800 -0.060 0.000 2.167 11 Q HA 0.181 4.521 4.340 -0.001 0.000 0.251 11 Q C 0.518 176.269 176.000 -0.415 0.000 0.768 11 Q CA 0.429 56.058 55.803 -0.290 0.000 0.944 11 Q CB 1.037 29.505 28.738 -0.451 0.000 1.179 11 Q HN 0.780 nan 8.270 nan 0.000 0.478 12 W N 0.869 122.167 121.300 -0.004 0.000 2.871 12 W HA 0.274 4.933 4.660 -0.001 0.000 0.340 12 W C 1.741 178.260 176.519 -0.000 0.000 1.058 12 W CA -0.290 57.054 57.345 -0.002 0.000 1.633 12 W CB 0.981 30.440 29.460 -0.000 0.000 1.067 12 W HN 0.018 nan 8.180 nan 0.000 0.554 13 E N 1.153 121.457 120.200 0.173 0.000 2.031 13 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 13 E C 1.716 178.367 176.600 0.086 0.000 0.994 13 E CA 1.511 57.980 56.400 0.114 0.000 0.800 13 E CB -0.178 29.563 29.700 0.069 0.000 0.752 13 E HN 0.450 nan 8.360 nan 0.000 0.447 14 E N 0.412 120.641 120.200 0.047 0.000 2.085 14 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 14 E C 2.009 178.634 176.600 0.043 0.000 0.994 14 E CA 1.032 57.447 56.400 0.025 0.000 0.801 14 E CB -0.048 29.645 29.700 -0.012 0.000 0.743 14 E HN 0.182 nan 8.360 nan 0.000 0.453 15 A N 1.379 124.239 122.820 0.066 0.000 1.908 15 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 15 A C 2.167 179.833 177.584 0.136 0.000 1.181 15 A CA 1.616 53.721 52.037 0.115 0.000 0.627 15 A CB -0.503 18.625 19.000 0.214 0.000 0.818 15 A HN 0.199 nan 8.150 nan 0.000 0.445 16 R N -0.762 119.827 120.500 0.148 0.000 2.066 16 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 16 R C 2.585 178.929 176.300 0.074 0.000 1.131 16 R CA 1.146 57.311 56.100 0.107 0.000 0.955 16 R CB -0.557 29.801 30.300 0.098 0.000 0.851 16 R HN 0.521 nan 8.270 nan 0.000 0.432 17 A N 1.633 124.492 122.820 0.064 0.000 1.873 17 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 17 A C 2.245 179.860 177.584 0.051 0.000 1.193 17 A CA 1.425 53.492 52.037 0.049 0.000 0.629 17 A CB -0.782 18.241 19.000 0.039 0.000 0.826 17 A HN 0.192 nan 8.150 nan 0.000 0.447 18 L N -0.690 120.562 121.223 0.048 0.000 2.079 18 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 18 L C 2.799 179.703 176.870 0.057 0.000 1.081 18 L CA 1.176 56.043 54.840 0.044 0.000 0.752 18 L CB -0.679 41.396 42.059 0.026 0.000 0.896 18 L HN 0.522 nan 8.230 nan 0.000 0.433 19 G N -0.758 108.080 108.800 0.064 0.000 2.408 19 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 19 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 19 G C 1.732 176.665 174.900 0.054 0.000 1.150 19 G CA 0.476 45.614 45.100 0.063 0.000 0.776 19 G HN 0.238 nan 8.290 nan 0.000 0.542 20 R N 0.602 121.133 120.500 0.051 0.000 2.073 20 R HA -0.015 4.325 4.340 -0.001 0.000 0.234 20 R C 2.849 179.179 176.300 0.049 0.000 1.134 20 R CA 1.553 57.679 56.100 0.044 0.000 0.952 20 R CB -0.463 29.861 30.300 0.039 0.000 0.850 20 R HN 0.261 nan 8.270 nan 0.000 0.433 21 A N 0.467 123.321 122.820 0.057 0.000 1.865 21 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 21 A C 2.327 179.958 177.584 0.077 0.000 1.191 21 A CA 1.886 53.966 52.037 0.071 0.000 0.623 21 A CB -0.784 18.269 19.000 0.088 0.000 0.826 21 A HN 0.246 nan 8.150 nan 0.000 0.444 22 V N 0.027 119.984 119.914 0.071 0.000 2.295 22 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 22 V C 2.656 178.785 176.094 0.058 0.000 1.049 22 V CA 2.303 64.645 62.300 0.069 0.000 1.024 22 V CB -0.854 31.006 31.823 0.062 0.000 0.648 22 V HN 0.520 nan 8.190 nan 0.000 0.447 23 R N -0.726 119.804 120.500 0.049 0.000 2.105 23 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 23 R C 2.329 178.652 176.300 0.039 0.000 1.135 23 R CA 2.000 58.123 56.100 0.040 0.000 0.967 23 R CB -0.387 29.933 30.300 0.034 0.000 0.861 23 R HN 0.509 nan 8.270 nan 0.000 0.442 24 M N 0.443 120.071 119.600 0.047 0.000 2.132 24 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 24 M C 1.612 177.944 176.300 0.054 0.000 1.065 24 M CA 1.449 56.778 55.300 0.048 0.000 1.122 24 M CB 0.057 32.691 32.600 0.056 0.000 1.365 24 M HN 0.040 nan 8.290 nan 0.000 0.411 25 L N 0.890 122.156 121.223 0.072 0.000 2.013 25 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 25 L C 2.434 179.327 176.870 0.037 0.000 1.073 25 L CA 1.951 56.834 54.840 0.072 0.000 0.753 25 L CB -1.341 40.779 42.059 0.101 0.000 0.890 25 L HN 0.432 nan 8.230 nan 0.000 0.432 26 Q N -1.309 118.512 119.800 0.035 0.000 2.170 26 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 26 Q C 2.403 178.410 176.000 0.012 0.000 0.976 26 Q CA 1.414 57.230 55.803 0.022 0.000 0.858 26 Q CB -0.128 28.624 28.738 0.024 0.000 0.907 26 Q HN 0.399 nan 8.270 nan 0.000 0.433 27 R N -0.090 120.419 120.500 0.015 0.000 2.119 27 R HA -0.059 4.280 4.340 -0.001 0.000 0.222 27 R C 2.007 178.307 176.300 0.001 0.000 1.088 27 R CA 0.409 56.514 56.100 0.009 0.000 0.984 27 R CB 0.049 30.357 30.300 0.014 0.000 0.884 27 R HN 0.139 nan 8.270 nan 0.000 0.447 28 L N 1.112 122.334 121.223 -0.002 0.000 2.109 28 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 28 L C 2.001 178.847 176.870 -0.041 0.000 1.086 28 L CA 1.699 56.525 54.840 -0.024 0.000 0.760 28 L CB -0.328 41.712 42.059 -0.032 0.000 0.910 28 L HN 0.164 nan 8.230 nan 0.000 0.437 29 E N -0.457 119.724 120.200 -0.033 0.000 2.160 29 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 29 E C 1.855 178.440 176.600 -0.025 0.000 0.991 29 E CA 1.560 57.939 56.400 -0.035 0.000 0.810 29 E CB 0.011 29.699 29.700 -0.021 0.000 0.742 29 E HN 0.629 nan 8.360 nan 0.000 0.466 30 E N 0.144 120.335 120.200 -0.016 0.000 2.072 30 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 30 E C 2.221 178.814 176.600 -0.010 0.000 0.985 30 E CA 0.942 57.335 56.400 -0.011 0.000 0.801 30 E CB -0.071 29.626 29.700 -0.005 0.000 0.750 30 E HN 0.376 nan 8.360 nan 0.000 0.452 31 Q N -0.192 119.600 119.800 -0.013 0.000 2.226 31 Q HA -0.099 4.240 4.340 -0.001 0.000 0.204 31 Q C 1.153 177.149 176.000 -0.007 0.000 0.975 31 Q CA 0.642 56.439 55.803 -0.010 0.000 0.866 31 Q CB -0.002 28.728 28.738 -0.014 0.000 0.915 31 Q HN 0.282 nan 8.270 nan 0.000 0.440 32 C N 0.859 120.148 119.300 -0.018 0.000 2.389 32 C HA 0.185 4.645 4.460 -0.001 0.000 0.416 32 C C 1.926 176.915 174.990 -0.002 0.000 1.304 32 C CA -0.282 58.730 59.018 -0.009 0.000 1.675 32 C CB -1.739 25.980 27.740 -0.036 0.000 1.989 32 C HN 0.436 nan 8.230 nan 0.000 0.591 33 V N -0.249 119.667 119.914 0.003 0.000 3.041 33 V HA -0.023 4.096 4.120 -0.001 0.000 0.260 33 V C 1.250 177.340 176.094 -0.007 0.000 1.105 33 V CA 1.554 63.851 62.300 -0.004 0.000 1.125 33 V CB -0.175 31.646 31.823 -0.002 0.000 0.730 33 V HN 0.579 nan 8.190 nan 0.000 0.479 34 D N 0.115 120.521 120.400 0.010 0.000 2.383 34 D HA 0.121 4.761 4.640 -0.001 0.000 0.252 34 D C -1.475 174.775 176.300 -0.084 0.000 1.166 34 D CA -1.426 52.567 54.000 -0.013 0.000 0.879 34 D CB 2.040 42.878 40.800 0.063 0.000 1.164 34 D HN 0.183 nan 8.370 nan 0.000 0.462 35 P HA -0.122 nan 4.420 nan 0.000 0.216 35 P C 1.024 178.189 177.300 -0.226 0.000 1.153 35 P CA 1.098 64.115 63.100 -0.139 0.000 0.858 35 P CB 0.171 31.798 31.700 -0.123 0.000 0.789 36 R N -1.111 119.135 120.500 -0.424 0.000 2.355 36 R HA -0.019 4.321 4.340 -0.001 0.000 0.219 36 R C 0.555 176.536 176.300 -0.531 0.000 1.107 36 R CA 0.366 56.049 56.100 -0.695 0.000 1.021 36 R CB -0.781 28.605 30.300 -1.524 0.000 0.852 36 R HN 0.270 nan 8.270 nan 0.000 0.475 37 L N -0.202 120.869 121.223 -0.254 0.000 2.275 37 L HA 0.117 4.457 4.340 -0.001 0.000 0.288 37 L C 1.041 177.889 176.870 -0.036 0.000 1.046 37 L CA -0.088 54.744 54.840 -0.013 0.000 0.805 37 L CB 1.806 43.921 42.059 0.092 0.000 1.193 37 L HN -0.036 nan 8.230 nan 0.000 0.426 38 S N 2.606 118.298 115.700 -0.013 0.000 2.691 38 S HA 0.165 4.634 4.470 -0.001 0.000 0.241 38 S C 0.979 175.586 174.600 0.012 0.000 1.077 38 S CA 0.772 58.989 58.200 0.029 0.000 0.900 38 S CB 0.469 63.694 63.200 0.041 0.000 0.805 38 S HN 0.483 nan 8.310 nan 0.000 0.529 39 V N 1.374 121.283 119.914 -0.009 0.000 3.319 39 V HA 0.535 4.654 4.120 -0.001 0.000 0.317 39 V C 0.560 176.642 176.094 -0.019 0.000 1.411 39 V CA 0.095 62.384 62.300 -0.017 0.000 1.112 39 V CB 0.264 32.068 31.823 -0.032 0.000 1.031 39 V HN 0.307 nan 8.190 nan 0.000 0.448 40 S N 1.130 116.825 115.700 -0.009 0.000 2.565 40 S HA 0.547 5.017 4.470 -0.001 0.000 0.274 40 S C -2.613 171.979 174.600 -0.014 0.000 1.309 40 S CA -1.144 57.039 58.200 -0.028 0.000 1.043 40 S CB 1.075 64.266 63.200 -0.016 0.000 0.939 40 S HN 0.343 nan 8.310 nan 0.000 0.504 41 P HA 0.189 nan 4.420 nan 0.000 0.264 41 P C -2.447 174.870 177.300 0.028 0.000 1.193 41 P CA -0.837 62.256 63.100 -0.011 0.000 0.763 41 P CB -0.007 31.675 31.700 -0.029 0.000 0.810 42 P HA 0.145 nan 4.420 nan 0.000 0.285 42 P C -0.847 176.466 177.300 0.021 0.000 1.259 42 P CA -0.198 62.918 63.100 0.027 0.000 0.794 42 P CB 1.008 32.728 31.700 0.034 0.000 0.940 43 S N 3.009 118.711 115.700 0.003 0.000 2.659 43 S HA 0.286 4.755 4.470 -0.001 0.000 0.312 43 S C 1.080 175.661 174.600 -0.032 0.000 1.114 43 S CA -0.770 57.425 58.200 -0.008 0.000 1.063 43 S CB 0.259 63.449 63.200 -0.017 0.000 0.996 43 S HN 0.319 nan 8.310 nan 0.000 0.478 44 L N 4.128 125.317 121.223 -0.056 0.000 2.450 44 L HA 0.039 4.378 4.340 -0.001 0.000 0.224 44 L C 2.556 179.361 176.870 -0.107 0.000 1.149 44 L CA 0.817 55.578 54.840 -0.131 0.000 0.816 44 L CB -0.215 41.718 42.059 -0.210 0.000 0.932 44 L HN 0.680 nan 8.230 nan 0.000 0.449 45 R N -0.364 120.096 120.500 -0.066 0.000 2.156 45 R HA -0.072 4.268 4.340 -0.001 0.000 0.207 45 R C 1.621 177.892 176.300 -0.049 0.000 1.040 45 R CA 0.757 56.825 56.100 -0.054 0.000 1.013 45 R CB 0.218 30.495 30.300 -0.039 0.000 0.931 45 R HN 0.253 nan 8.270 nan 0.000 0.465 46 D N 0.721 121.091 120.400 -0.050 0.000 2.123 46 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 46 D C 1.940 178.197 176.300 -0.071 0.000 0.976 46 D CA 0.972 54.937 54.000 -0.057 0.000 0.831 46 D CB -0.071 40.693 40.800 -0.060 0.000 0.974 46 D HN 0.238 nan 8.370 nan 0.000 0.469 47 L N 0.382 121.566 121.223 -0.066 0.000 2.056 47 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 47 L C 2.575 179.440 176.870 -0.007 0.000 1.078 47 L CA 0.602 55.408 54.840 -0.056 0.000 0.749 47 L CB -0.351 41.720 42.059 0.020 0.000 0.901 47 L HN 0.001 nan 8.230 nan 0.000 0.433 48 L N -0.051 121.160 121.223 -0.020 0.000 1.989 48 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 48 L C -0.156 176.735 176.870 0.035 0.000 1.071 48 L CA 1.528 56.375 54.840 0.012 0.000 0.749 48 L CB -1.878 40.150 42.059 -0.051 0.000 0.890 48 L HN 0.251 nan 8.230 nan 0.000 0.431 49 P HA -0.156 nan 4.420 nan 0.000 0.222 49 P C 1.403 178.718 177.300 0.024 0.000 1.153 49 P CA 1.227 64.337 63.100 0.018 0.000 0.798 49 P CB -0.115 31.585 31.700 0.001 0.000 0.796 50 R N 0.178 120.674 120.500 -0.007 0.000 2.091 50 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 50 R C 1.898 178.252 176.300 0.091 0.000 1.136 50 R CA 2.207 58.294 56.100 -0.023 0.000 0.959 50 R CB -0.822 29.355 30.300 -0.205 0.000 0.856 50 R HN 0.075 nan 8.270 nan 0.000 0.437 51 T N 0.244 114.880 114.554 0.138 0.000 2.942 51 T HA 0.041 4.391 4.350 -0.001 0.000 0.265 51 T C 1.764 176.575 174.700 0.185 0.000 1.062 51 T CA 0.927 63.190 62.100 0.271 0.000 1.139 51 T CB -0.112 68.942 68.868 0.310 0.000 0.883 51 T HN 0.431 nan 8.240 nan 0.000 0.468 52 A N 1.517 124.415 122.820 0.130 0.000 1.877 52 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 52 A C 2.303 179.938 177.584 0.085 0.000 1.186 52 A CA 1.872 53.969 52.037 0.100 0.000 0.620 52 A CB -0.715 18.329 19.000 0.073 0.000 0.822 52 A HN 0.393 nan 8.150 nan 0.000 0.443 53 Q N -0.679 119.170 119.800 0.081 0.000 2.079 53 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 53 Q C 1.840 177.887 176.000 0.079 0.000 0.974 53 Q CA 1.630 57.474 55.803 0.068 0.000 0.840 53 Q CB -0.574 28.199 28.738 0.059 0.000 0.898 53 Q HN 0.475 nan 8.270 nan 0.000 0.430 54 L N -0.253 121.038 121.223 0.113 0.000 2.127 54 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 54 L C 1.913 178.811 176.870 0.047 0.000 1.089 54 L CA 1.594 56.496 54.840 0.103 0.000 0.757 54 L CB -0.552 41.600 42.059 0.155 0.000 0.899 54 L HN 0.362 nan 8.230 nan 0.000 0.434 55 L N -1.161 120.092 121.223 0.050 0.000 2.056 55 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 55 L C 2.737 179.622 176.870 0.025 0.000 1.078 55 L CA 1.119 55.967 54.840 0.013 0.000 0.749 55 L CB -0.444 41.645 42.059 0.050 0.000 0.901 55 L HN 0.202 nan 8.230 nan 0.000 0.433 56 R N -0.175 120.354 120.500 0.049 0.000 2.103 56 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 56 R C 2.203 178.549 176.300 0.078 0.000 1.142 56 R CA 1.395 57.530 56.100 0.060 0.000 0.960 56 R CB -0.309 30.020 30.300 0.049 0.000 0.858 56 R HN 0.385 nan 8.270 nan 0.000 0.439 57 E N 0.275 120.515 120.200 0.066 0.000 2.072 57 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 57 E C 2.221 178.884 176.600 0.106 0.000 0.985 57 E CA 0.992 57.446 56.400 0.091 0.000 0.801 57 E CB -0.330 29.414 29.700 0.074 0.000 0.750 57 E HN 0.149 nan 8.360 nan 0.000 0.452 58 V N 1.961 121.902 119.914 0.044 0.000 2.295 58 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 58 V C 2.505 178.611 176.094 0.020 0.000 1.049 58 V CA 1.875 64.178 62.300 0.006 0.000 1.024 58 V CB -0.988 30.733 31.823 -0.170 0.000 0.648 58 V HN 0.256 nan 8.190 nan 0.000 0.447 59 A N -0.627 122.209 122.820 0.027 0.000 1.873 59 A HA -0.336 3.984 4.320 -0.001 0.000 0.218 59 A C 2.295 179.914 177.584 0.058 0.000 1.193 59 A CA 2.322 54.383 52.037 0.039 0.000 0.629 59 A CB -0.997 18.041 19.000 0.064 0.000 0.826 59 A HN 0.719 nan 8.150 nan 0.000 0.447 60 H N -0.411 118.667 119.070 0.013 0.000 2.357 60 H HA -0.095 4.460 4.556 -0.001 0.000 0.301 60 H C 2.387 177.721 175.328 0.011 0.000 1.082 60 H CA 1.837 57.894 56.048 0.016 0.000 1.342 60 H CB -0.199 29.577 29.762 0.024 0.000 1.389 60 H HN 0.490 nan 8.280 nan 0.000 0.511 61 S N 0.094 115.829 115.700 0.058 0.000 2.440 61 S HA -0.090 4.380 4.470 -0.001 0.000 0.238 61 S C 1.896 176.462 174.600 -0.056 0.000 1.010 61 S CA 0.994 59.200 58.200 0.010 0.000 0.972 61 S CB -0.113 63.145 63.200 0.096 0.000 0.774 61 S HN 0.503 nan 8.310 nan 0.000 0.501 62 R N -0.629 119.835 120.500 -0.060 0.000 2.397 62 R HA 0.335 4.674 4.340 -0.001 0.000 0.241 62 R C 2.292 178.506 176.300 -0.142 0.000 0.914 62 R CA -0.148 55.906 56.100 -0.077 0.000 1.071 62 R CB 0.101 30.376 30.300 -0.041 0.000 1.116 62 R HN 0.256 nan 8.270 nan 0.000 0.524 63 R N 1.726 122.120 120.500 -0.177 0.000 2.080 63 R HA -0.140 4.200 4.340 -0.001 0.000 0.236 63 R C 1.364 177.546 176.300 -0.198 0.000 1.137 63 R CA 1.791 57.764 56.100 -0.211 0.000 0.943 63 R CB -0.017 30.168 30.300 -0.191 0.000 0.846 63 R HN 0.312 nan 8.270 nan 0.000 0.431 64 E N 0.532 120.616 120.200 -0.192 0.000 2.349 64 E HA 0.221 4.571 4.350 -0.001 0.000 0.201 64 E C -0.895 175.641 176.600 -0.106 0.000 1.087 64 E CA -0.229 56.084 56.400 -0.145 0.000 1.128 64 E CB 0.720 30.328 29.700 -0.154 0.000 1.188 64 E HN 0.156 nan 8.360 nan 0.000 0.445 65 A N 0.549 123.305 122.820 -0.107 0.000 2.274 65 A HA 0.535 4.855 4.320 -0.001 0.000 0.309 65 A C 1.110 178.650 177.584 -0.073 0.000 1.226 65 A CA -0.194 51.797 52.037 -0.077 0.000 0.853 65 A CB 1.107 20.066 19.000 -0.070 0.000 1.146 65 A HN 0.322 nan 8.150 nan 0.000 0.518 66 G N 1.754 110.521 108.800 -0.055 0.000 2.848 66 G HA2 0.392 4.351 3.960 -0.001 0.000 0.208 66 G HA3 0.392 4.351 3.960 -0.001 0.000 0.208 66 G C 0.611 175.478 174.900 -0.054 0.000 1.152 66 G CA 0.808 45.877 45.100 -0.051 0.000 0.789 66 G HN 1.141 nan 8.290 nan 0.000 0.531 67 G N -1.594 107.178 108.800 -0.047 0.000 3.015 67 G HA2 0.594 4.554 3.960 -0.001 0.000 0.281 67 G HA3 0.594 4.554 3.960 -0.001 0.000 0.281 67 G C -0.556 174.320 174.900 -0.040 0.000 1.386 67 G CA -0.211 44.862 45.100 -0.045 0.000 0.959 67 G HN 0.401 nan 8.290 nan 0.000 0.522 68 G N -1.820 106.957 108.800 -0.039 0.000 2.417 68 G HA2 0.688 4.648 3.960 -0.001 0.000 0.334 68 G HA3 0.688 4.648 3.960 -0.001 0.000 0.334 68 G C 0.580 175.396 174.900 -0.140 0.000 1.150 68 G CA 0.589 45.692 45.100 0.006 0.000 0.923 68 G HN 1.923 nan 8.290 nan 0.000 0.485 69 G N 1.023 109.603 108.800 -0.367 0.000 2.801 69 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.244 69 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.244 69 G C -1.647 173.118 174.900 -0.226 0.000 1.385 69 G CA -0.146 44.636 45.100 -0.531 0.000 0.894 69 G HN 0.828 nan 8.290 nan 0.000 0.562 70 P HA 0.440 nan 4.420 nan 0.000 0.273 70 P C 0.580 177.837 177.300 -0.072 0.000 1.250 70 P CA 0.645 63.701 63.100 -0.074 0.000 0.793 70 P CB 0.732 32.415 31.700 -0.028 0.000 1.011 71 G N -0.761 108.006 108.800 -0.055 0.000 3.969 71 G HA2 0.393 4.353 3.960 -0.001 0.000 0.291 71 G HA3 0.393 4.353 3.960 -0.001 0.000 0.291 71 G C 0.562 175.446 174.900 -0.027 0.000 1.016 71 G CA 0.058 45.125 45.100 -0.055 0.000 0.819 71 G HN 0.726 nan 8.290 nan 0.000 0.493 72 G N 0.813 109.605 108.800 -0.013 0.000 2.525 72 G HA2 0.495 4.454 3.960 -0.001 0.000 0.276 72 G HA3 0.495 4.454 3.960 -0.001 0.000 0.276 72 G C -1.992 172.917 174.900 0.014 0.000 1.388 72 G CA -0.865 44.235 45.100 -0.001 0.000 1.050 72 G HN 0.136 nan 8.290 nan 0.000 0.520 73 P HA 0.226 nan 4.420 nan 0.000 0.271 73 P C 0.656 177.994 177.300 0.064 0.000 1.216 73 P CA 1.083 64.207 63.100 0.041 0.000 0.776 73 P CB 1.105 32.828 31.700 0.038 0.000 0.881 74 G N 1.232 110.094 108.800 0.102 0.000 2.195 74 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.246 74 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.246 74 G C 0.530 175.540 174.900 0.183 0.000 0.984 74 G CA -0.007 45.188 45.100 0.158 0.000 0.633 74 G HN 0.901 nan 8.290 nan 0.000 0.525 75 G N 0.102 108.964 108.800 0.104 0.000 2.535 75 G HA2 0.563 4.522 3.960 -0.001 0.000 0.282 75 G HA3 0.563 4.522 3.960 -0.001 0.000 0.282 75 G C 1.465 176.333 174.900 -0.054 0.000 1.350 75 G CA 1.002 46.120 45.100 0.030 0.000 1.039 75 G HN 1.227 nan 8.290 nan 0.000 0.509 76 S N -1.138 114.288 115.700 -0.458 0.000 2.382 76 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 76 S C 2.360 176.946 174.600 -0.023 0.000 1.027 76 S CA 1.592 59.481 58.200 -0.517 0.000 0.991 76 S CB -0.733 61.827 63.200 -1.068 0.000 0.823 76 S HN 0.867 nan 8.310 nan 0.000 0.469 77 G N 1.582 110.347 108.800 -0.059 0.000 2.394 77 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 77 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 77 G C 1.214 176.139 174.900 0.043 0.000 1.165 77 G CA 0.906 46.005 45.100 -0.001 0.000 0.784 77 G HN 0.544 nan 8.290 nan 0.000 0.535 78 D N -0.049 120.379 120.400 0.047 0.000 2.104 78 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 78 D C 2.037 178.383 176.300 0.077 0.000 0.994 78 D CA 0.661 54.692 54.000 0.051 0.000 0.830 78 D CB -0.370 40.466 40.800 0.060 0.000 0.959 78 D HN 0.234 nan 8.370 nan 0.000 0.452 79 F N 0.512 120.483 119.950 0.034 0.000 2.126 79 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 79 F C 2.060 177.906 175.800 0.078 0.000 1.096 79 F CA 1.310 59.364 58.000 0.089 0.000 1.255 79 F CB -0.142 38.976 39.000 0.196 0.000 0.997 79 F HN -0.011 nan 8.300 nan 0.000 0.479 80 L N -0.564 120.849 121.223 0.316 0.000 2.044 80 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 80 L C 2.413 179.310 176.870 0.045 0.000 1.075 80 L CA 0.810 55.753 54.840 0.172 0.000 0.747 80 L CB -0.811 41.292 42.059 0.074 0.000 0.903 80 L HN 0.229 nan 8.230 nan 0.000 0.435 81 L N 0.147 121.377 121.223 0.012 0.000 2.034 81 L HA -0.306 4.034 4.340 -0.001 0.000 0.217 81 L C 2.313 179.135 176.870 -0.079 0.000 1.077 81 L CA 2.076 56.902 54.840 -0.024 0.000 0.769 81 L CB -0.258 41.787 42.059 -0.024 0.000 0.890 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 I N -2.704 117.765 120.570 -0.168 0.000 2.277 82 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 82 I C 2.260 178.222 176.117 -0.257 0.000 1.094 82 I CA 1.221 62.353 61.300 -0.280 0.000 1.393 82 I CB -0.469 37.213 38.000 -0.531 0.000 1.078 82 I HN 0.269 nan 8.210 nan 0.000 0.417 83 Y N 1.667 121.700 120.300 -0.445 0.000 2.128 83 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 83 Y C 2.301 178.089 175.900 -0.186 0.000 1.154 83 Y CA 1.747 59.617 58.100 -0.383 0.000 1.149 83 Y CB -0.135 38.069 38.460 -0.427 0.000 0.976 83 Y HN 0.005 nan 8.280 nan 0.000 0.505 84 L N -0.476 120.802 121.223 0.092 0.000 2.056 84 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 84 L C 2.845 179.676 176.870 -0.065 0.000 1.078 84 L CA 1.023 55.891 54.840 0.048 0.000 0.749 84 L CB -1.113 40.995 42.059 0.083 0.000 0.901 84 L HN 0.342 nan 8.230 nan 0.000 0.433 85 A N 0.517 123.293 122.820 -0.074 0.000 1.927 85 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 85 A C 2.064 179.579 177.584 -0.115 0.000 1.185 85 A CA 2.567 54.558 52.037 -0.077 0.000 0.639 85 A CB -0.772 18.186 19.000 -0.071 0.000 0.820 85 A HN 0.499 nan 8.150 nan 0.000 0.451 86 N N -0.661 117.923 118.700 -0.193 0.000 2.207 86 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 86 N C 1.555 176.903 175.510 -0.270 0.000 1.020 86 N CA 1.324 54.238 53.050 -0.226 0.000 0.858 86 N CB -0.383 37.929 38.487 -0.293 0.000 0.991 86 N HN 0.298 nan 8.380 nan 0.000 0.427 87 L N 1.505 122.509 121.223 -0.365 0.000 2.043 87 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 87 L C 2.158 178.950 176.870 -0.129 0.000 1.075 87 L CA 1.895 56.536 54.840 -0.332 0.000 0.752 87 L CB -0.855 41.026 42.059 -0.297 0.000 0.891 87 L HN 0.338 nan 8.230 nan 0.000 0.432 88 E N -0.796 119.358 120.200 -0.077 0.000 2.051 88 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 88 E C 2.122 178.714 176.600 -0.013 0.000 0.991 88 E CA 1.167 57.558 56.400 -0.014 0.000 0.799 88 E CB -0.229 29.465 29.700 -0.011 0.000 0.748 88 E HN 0.609 nan 8.360 nan 0.000 0.449 89 A N 1.383 124.175 122.820 -0.047 0.000 1.883 89 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 89 A C 2.087 179.661 177.584 -0.017 0.000 1.186 89 A CA 1.640 53.656 52.037 -0.035 0.000 0.624 89 A CB -0.407 18.561 19.000 -0.054 0.000 0.822 89 A HN 0.081 nan 8.150 nan 0.000 0.444 90 K N 0.239 120.609 120.400 -0.050 0.000 2.148 90 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 90 K C 2.248 178.967 176.600 0.198 0.000 1.050 90 K CA 1.326 57.611 56.287 -0.003 0.000 0.942 90 K CB -0.507 31.853 32.500 -0.233 0.000 0.724 90 K HN 0.477 nan 8.250 nan 0.000 0.446 91 S N 1.031 116.862 115.700 0.219 0.000 2.383 91 S HA -0.075 4.394 4.470 -0.001 0.000 0.227 91 S C 1.971 176.644 174.600 0.122 0.000 1.026 91 S CA 0.996 59.359 58.200 0.271 0.000 0.981 91 S CB -0.081 63.242 63.200 0.204 0.000 0.818 91 S HN 0.293 nan 8.310 nan 0.000 0.472 92 R N 1.188 121.732 120.500 0.074 0.000 2.096 92 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 92 R C 2.578 178.899 176.300 0.034 0.000 1.127 92 R CA 1.220 57.343 56.100 0.040 0.000 0.968 92 R CB -0.207 30.107 30.300 0.023 0.000 0.861 92 R HN 0.508 nan 8.270 nan 0.000 0.440 93 Q N -0.276 119.552 119.800 0.046 0.000 2.119 93 Q HA -0.101 4.239 4.340 -0.001 0.000 0.201 93 Q C 2.134 178.151 176.000 0.028 0.000 0.972 93 Q CA 1.363 57.184 55.803 0.031 0.000 0.847 93 Q CB 0.089 28.847 28.738 0.033 0.000 0.903 93 Q HN 0.194 nan 8.270 nan 0.000 0.433 94 V N 1.075 121.019 119.914 0.050 0.000 2.358 94 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 94 V C 2.316 178.401 176.094 -0.015 0.000 1.047 94 V CA 1.665 63.967 62.300 0.003 0.000 1.035 94 V CB -0.963 30.832 31.823 -0.047 0.000 0.658 94 V HN 0.365 nan 8.190 nan 0.000 0.452 95 A N 0.328 123.149 122.820 0.001 0.000 1.892 95 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 95 A C 2.426 180.006 177.584 -0.007 0.000 1.188 95 A CA 2.435 54.470 52.037 -0.003 0.000 0.631 95 A CB -0.895 18.110 19.000 0.008 0.000 0.822 95 A HN 0.590 nan 8.150 nan 0.000 0.447 96 A N -0.828 121.990 122.820 -0.004 0.000 1.969 96 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 96 A C 2.199 179.773 177.584 -0.017 0.000 1.169 96 A CA 1.359 53.391 52.037 -0.008 0.000 0.635 96 A CB -0.482 18.514 19.000 -0.006 0.000 0.810 96 A HN 0.485 nan 8.150 nan 0.000 0.445 97 L N -1.069 120.140 121.223 -0.023 0.000 2.027 97 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 97 L C 0.741 177.584 176.870 -0.046 0.000 1.074 97 L CA 1.254 56.070 54.840 -0.040 0.000 0.745 97 L CB -0.165 41.863 42.059 -0.051 0.000 0.898 97 L HN 0.589 nan 8.230 nan 0.000 0.433 98 L N -3.035 118.166 121.223 -0.036 0.000 2.732 98 L HA 0.533 4.872 4.340 -0.001 0.000 0.246 98 L C -2.606 174.259 176.870 -0.009 0.000 1.407 98 L CA -1.613 53.211 54.840 -0.026 0.000 0.861 98 L CB -0.117 41.927 42.059 -0.024 0.000 1.161 98 L HN -0.202 nan 8.230 nan 0.000 0.510 99 P HA 0.370 nan 4.420 nan 0.000 0.282 99 P C -2.104 175.200 177.300 0.005 0.000 1.286 99 P CA -0.787 62.312 63.100 -0.002 0.000 0.777 99 P CB 0.234 31.932 31.700 -0.003 0.000 1.184 100 P HA 0.206 nan 4.420 nan 0.000 0.214 100 P C 1.052 178.353 177.300 0.002 0.000 1.077 100 P CA 0.828 63.930 63.100 0.002 0.000 0.996 100 P CB 0.366 32.068 31.700 0.003 0.000 0.877 101 R N 0.194 120.696 120.500 0.003 0.000 2.412 101 R HA 0.494 4.833 4.340 -0.001 0.000 0.212 101 R C 1.412 177.713 176.300 0.001 0.000 0.878 101 R CA 0.808 56.909 56.100 0.002 0.000 1.022 101 R CB -1.142 29.160 30.300 0.002 0.000 1.265 101 R HN 0.282 nan 8.270 nan 0.000 0.620 102 G N -0.764 108.038 108.800 0.003 0.000 2.553 102 G HA2 0.412 4.372 3.960 -0.001 0.000 0.278 102 G HA3 0.412 4.372 3.960 -0.001 0.000 0.278 102 G C 0.973 175.877 174.900 0.007 0.000 1.349 102 G CA 0.772 45.877 45.100 0.008 0.000 1.037 102 G HN 0.760 nan 8.290 nan 0.000 0.508 103 R N -1.748 118.757 120.500 0.010 0.000 2.107 103 R HA 0.709 5.049 4.340 -0.001 0.000 0.195 103 R C 2.037 178.342 176.300 0.008 0.000 1.214 103 R CA 2.335 58.439 56.100 0.008 0.000 1.129 103 R CB -1.038 29.267 30.300 0.008 0.000 1.045 103 R HN 1.076 nan 8.270 nan 0.000 0.489 104 R N -1.038 119.469 120.500 0.012 0.000 2.787 104 R HA 0.811 5.151 4.340 -0.001 0.000 0.097 104 R C 0.409 176.718 176.300 0.016 0.000 0.862 104 R CA 0.672 56.779 56.100 0.011 0.000 0.681 104 R CB -0.511 29.796 30.300 0.012 0.000 0.589 104 R HN 1.295 nan 8.270 nan 0.000 0.348 105 S N -0.167 115.546 115.700 0.022 0.000 2.718 105 S HA 0.794 5.263 4.470 -0.001 0.000 0.294 105 S C -0.319 174.316 174.600 0.058 0.000 1.157 105 S CA -0.054 58.166 58.200 0.034 0.000 1.121 105 S CB 0.404 63.614 63.200 0.017 0.000 1.015 105 S HN 1.957 nan 8.310 nan 0.000 0.479 106 A N 2.467 125.339 122.820 0.086 0.000 2.605 106 A HA 0.801 5.120 4.320 -0.001 0.000 0.294 106 A C -1.561 176.090 177.584 0.112 0.000 1.062 106 A CA -0.878 51.212 52.037 0.089 0.000 0.682 106 A CB 0.908 19.935 19.000 0.045 0.000 1.278 106 A HN 0.538 nan 8.150 nan 0.000 0.410 107 N N 0.927 119.664 118.700 0.062 0.000 2.421 107 N HA 0.357 5.096 4.740 -0.001 0.000 0.285 107 N C 0.307 175.854 175.510 0.061 0.000 1.027 107 N CA -0.454 52.615 53.050 0.031 0.000 0.918 107 N CB 1.617 40.087 38.487 -0.028 0.000 1.152 107 N HN 0.746 nan 8.380 nan 0.000 0.485 108 D N 0.998 121.448 120.400 0.083 0.000 2.203 108 D HA -0.193 4.446 4.640 -0.001 0.000 0.199 108 D C 1.025 177.375 176.300 0.084 0.000 0.997 108 D CA 1.450 55.519 54.000 0.116 0.000 0.863 108 D CB 0.372 41.215 40.800 0.071 0.000 0.928 108 D HN 0.453 nan 8.370 nan 0.000 0.458 109 E N -0.468 119.737 120.200 0.008 0.000 2.208 109 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 109 E C 1.978 178.510 176.600 -0.114 0.000 0.988 109 E CA 0.062 56.444 56.400 -0.030 0.000 0.828 109 E CB -0.216 29.461 29.700 -0.038 0.000 0.763 109 E HN 0.300 nan 8.360 nan 0.000 0.478 110 L N -0.255 120.819 121.223 -0.249 0.000 2.349 110 L HA -0.135 4.204 4.340 -0.001 0.000 0.220 110 L C 0.916 177.289 176.870 -0.828 0.000 1.130 110 L CA 1.395 55.882 54.840 -0.589 0.000 0.791 110 L CB -0.217 41.340 42.059 -0.838 0.000 0.918 110 L HN 0.010 nan 8.230 nan 0.000 0.444 111 F N -2.133 117.815 119.950 -0.003 0.000 2.825 111 F HA 0.335 4.861 4.527 -0.000 0.000 0.322 111 F C 1.026 176.826 175.800 0.001 0.000 1.127 111 F CA -0.686 57.314 58.000 -0.001 0.000 1.164 111 F CB -0.154 38.845 39.000 -0.002 0.000 1.101 111 F HN -0.258 nan 8.300 nan 0.000 0.529 112 R N 2.162 122.727 120.500 0.108 0.000 2.316 112 R HA 0.566 4.906 4.340 -0.001 0.000 0.314 112 R C 0.192 176.521 176.300 0.049 0.000 1.069 112 R CA -0.186 55.957 56.100 0.072 0.000 0.959 112 R CB 0.661 30.985 30.300 0.040 0.000 0.987 112 R HN 0.162 nan 8.270 nan 0.000 0.446 113 A N 2.898 125.750 122.820 0.053 0.000 2.546 113 A HA 0.320 4.640 4.320 -0.001 0.000 0.243 113 A C 1.292 178.888 177.584 0.019 0.000 1.063 113 A CA 0.897 52.956 52.037 0.037 0.000 0.757 113 A CB -0.087 18.934 19.000 0.036 0.000 0.991 113 A HN 1.070 nan 8.150 nan 0.000 0.503 114 G N 1.367 110.173 108.800 0.011 0.000 2.241 114 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.244 114 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.244 114 G C 0.842 175.740 174.900 -0.005 0.000 0.998 114 G CA 0.902 46.003 45.100 0.002 0.000 0.621 114 G HN 2.263 nan 8.290 nan 0.000 0.519 115 S N 0.141 115.836 115.700 -0.008 0.000 2.589 115 S HA 0.458 4.928 4.470 -0.001 0.000 0.265 115 S C 1.467 176.049 174.600 -0.029 0.000 1.342 115 S CA 0.730 58.918 58.200 -0.021 0.000 1.005 115 S CB 1.531 64.713 63.200 -0.030 0.000 0.909 115 S HN 0.567 nan 8.310 nan 0.000 0.555 116 R N 0.560 121.040 120.500 -0.033 0.000 2.073 116 R HA 0.052 4.392 4.340 -0.001 0.000 0.229 116 R C 2.120 178.389 176.300 -0.051 0.000 1.120 116 R CA 1.210 57.289 56.100 -0.035 0.000 0.967 116 R CB -0.626 29.655 30.300 -0.031 0.000 0.862 116 R HN 0.830 nan 8.270 nan 0.000 0.436 117 L N 0.380 121.561 121.223 -0.069 0.000 1.994 117 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 117 L C 2.759 179.556 176.870 -0.122 0.000 1.071 117 L CA 1.553 56.334 54.840 -0.098 0.000 0.745 117 L CB -0.550 41.437 42.059 -0.120 0.000 0.892 117 L HN 0.163 nan 8.230 nan 0.000 0.431 118 R N 0.701 121.119 120.500 -0.137 0.000 2.134 118 R HA -0.286 4.054 4.340 -0.001 0.000 0.248 118 R C 2.281 178.544 176.300 -0.062 0.000 1.143 118 R CA 2.172 58.200 56.100 -0.120 0.000 0.957 118 R CB -0.409 29.847 30.300 -0.073 0.000 0.867 118 R HN 0.115 nan 8.270 nan 0.000 0.441 119 R N 0.228 120.702 120.500 -0.042 0.000 2.075 119 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 119 R C 2.293 178.576 176.300 -0.028 0.000 1.126 119 R CA 2.088 58.174 56.100 -0.023 0.000 0.963 119 R CB -0.434 29.856 30.300 -0.017 0.000 0.858 119 R HN 0.504 nan 8.270 nan 0.000 0.435 120 Q N -0.484 119.291 119.800 -0.043 0.000 2.135 120 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 120 Q C 1.833 177.810 176.000 -0.037 0.000 0.981 120 Q CA 1.480 57.257 55.803 -0.042 0.000 0.856 120 Q CB -0.150 28.558 28.738 -0.050 0.000 0.902 120 Q HN 0.316 nan 8.270 nan 0.000 0.425 121 L N -0.178 121.012 121.223 -0.056 0.000 2.072 121 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 121 L C 2.077 178.940 176.870 -0.013 0.000 1.079 121 L CA 1.835 56.643 54.840 -0.053 0.000 0.752 121 L CB -1.069 40.921 42.059 -0.115 0.000 0.906 121 L HN 0.197 nan 8.230 nan 0.000 0.436 122 A N -0.250 122.568 122.820 -0.003 0.000 1.969 122 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 122 A C 2.397 180.005 177.584 0.039 0.000 1.169 122 A CA 1.634 53.688 52.037 0.028 0.000 0.635 122 A CB -0.432 18.590 19.000 0.037 0.000 0.810 122 A HN 0.430 nan 8.150 nan 0.000 0.445 123 K N -0.260 120.153 120.400 0.022 0.000 2.062 123 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 123 K C 1.877 178.493 176.600 0.027 0.000 1.051 123 K CA 1.102 57.395 56.287 0.011 0.000 0.941 123 K CB -0.261 32.217 32.500 -0.038 0.000 0.719 123 K HN 0.482 nan 8.250 nan 0.000 0.440 124 L N 0.638 121.890 121.223 0.047 0.000 2.027 124 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 124 L C 2.656 179.660 176.870 0.223 0.000 1.074 124 L CA 1.248 56.167 54.840 0.132 0.000 0.745 124 L CB -0.535 41.599 42.059 0.124 0.000 0.898 124 L HN 0.244 nan 8.230 nan 0.000 0.433 125 A N 0.298 123.190 122.820 0.119 0.000 1.917 125 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 125 A C 2.218 179.869 177.584 0.112 0.000 1.182 125 A CA 1.796 53.897 52.037 0.105 0.000 0.633 125 A CB -0.771 18.255 19.000 0.044 0.000 0.819 125 A HN 0.380 nan 8.150 nan 0.000 0.448 126 I N -0.685 119.918 120.570 0.055 0.000 2.226 126 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 126 I C 2.321 178.361 176.117 -0.128 0.000 1.100 126 I CA 1.327 62.590 61.300 -0.062 0.000 1.374 126 I CB -0.290 37.707 38.000 -0.006 0.000 1.057 126 I HN 0.318 nan 8.210 nan 0.000 0.413 127 I N 0.039 120.630 120.570 0.035 0.000 2.208 127 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 127 I C 2.305 178.435 176.117 0.021 0.000 1.097 127 I CA 1.751 63.084 61.300 0.055 0.000 1.363 127 I CB -0.318 37.684 38.000 0.003 0.000 1.051 127 I HN 0.056 nan 8.210 nan 0.000 0.413 128 F N -0.054 119.914 119.950 0.029 0.000 2.126 128 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 128 F C 2.920 178.783 175.800 0.105 0.000 1.096 128 F CA 1.870 59.906 58.000 0.060 0.000 1.255 128 F CB -0.679 38.341 39.000 0.034 0.000 0.997 128 F HN -0.015 nan 8.300 nan 0.000 0.479 129 S N -0.898 114.925 115.700 0.205 0.000 2.359 129 S HA -0.253 4.217 4.470 -0.001 0.000 0.224 129 S C 1.864 176.624 174.600 0.265 0.000 1.035 129 S CA 1.723 60.025 58.200 0.169 0.000 1.018 129 S CB -0.550 62.680 63.200 0.050 0.000 0.876 129 S HN 0.509 nan 8.310 nan 0.000 0.448 130 H N -0.151 119.058 119.070 0.232 0.000 2.387 130 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 130 H C 2.291 177.752 175.328 0.221 0.000 1.090 130 H CA 1.606 57.805 56.048 0.251 0.000 1.332 130 H CB -0.086 29.827 29.762 0.251 0.000 1.386 130 H HN 0.365 nan 8.280 nan 0.000 0.516 131 M N -0.472 119.292 119.600 0.273 0.000 2.132 131 M HA -0.185 4.295 4.480 -0.001 0.000 0.263 131 M C 2.413 178.919 176.300 0.343 0.000 1.065 131 M CA 1.274 56.708 55.300 0.223 0.000 1.122 131 M CB -0.231 32.322 32.600 -0.079 0.000 1.365 131 M HN 0.459 nan 8.290 nan 0.000 0.411 132 H N 0.486 119.692 119.070 0.226 0.000 2.326 132 H HA -0.072 4.484 4.556 -0.001 0.000 0.301 132 H C 1.927 177.331 175.328 0.128 0.000 1.081 132 H CA 1.899 58.063 56.048 0.193 0.000 1.334 132 H CB 0.039 29.895 29.762 0.158 0.000 1.385 132 H HN 0.319 nan 8.280 nan 0.000 0.504 133 A N 1.119 123.985 122.820 0.076 0.000 1.948 133 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 133 A C 2.428 179.698 177.584 -0.523 0.000 1.177 133 A CA 1.993 53.985 52.037 -0.076 0.000 0.636 133 A CB -0.732 18.401 19.000 0.221 0.000 0.815 133 A HN 0.705 nan 8.150 nan 0.000 0.449 134 E N -0.943 119.006 120.200 -0.419 0.000 2.047 134 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 134 E C 1.927 178.342 176.600 -0.309 0.000 0.987 134 E CA 1.182 57.249 56.400 -0.555 0.000 0.799 134 E CB -0.174 29.601 29.700 0.125 0.000 0.752 134 E HN 0.428 nan 8.360 nan 0.000 0.449 135 L N 0.657 121.793 121.223 -0.146 0.000 2.046 135 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 135 L C 2.308 179.089 176.870 -0.148 0.000 1.077 135 L CA 2.330 57.057 54.840 -0.189 0.000 0.747 135 L CB -0.815 41.085 42.059 -0.264 0.000 0.896 135 L HN 0.274 nan 8.230 nan 0.000 0.432 136 H N -0.944 117.913 119.070 -0.355 0.000 2.387 136 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 136 H C 2.000 177.222 175.328 -0.176 0.000 1.090 136 H CA 1.619 57.503 56.048 -0.274 0.000 1.332 136 H CB 0.107 29.641 29.762 -0.380 0.000 1.386 136 H HN 0.402 nan 8.280 nan 0.000 0.516 137 A N 0.123 122.814 122.820 -0.215 0.000 1.929 137 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 137 A C 2.263 179.782 177.584 -0.108 0.000 1.176 137 A CA 1.199 53.160 52.037 -0.126 0.000 0.628 137 A CB -0.383 18.503 19.000 -0.190 0.000 0.816 137 A HN 0.473 nan 8.150 nan 0.000 0.444 138 L N -2.642 118.450 121.223 -0.218 0.000 2.416 138 L HA 0.209 4.548 4.340 -0.001 0.000 0.216 138 L C 0.025 176.585 176.870 -0.517 0.000 1.098 138 L CA 0.375 54.994 54.840 -0.369 0.000 0.840 138 L CB 0.182 41.942 42.059 -0.498 0.000 0.981 138 L HN 0.356 nan 8.230 nan 0.000 0.462 139 F N 0.530 120.325 119.950 -0.257 0.000 2.577 139 F HA 0.293 4.819 4.527 -0.001 0.000 0.342 139 F C -2.213 173.470 175.800 -0.195 0.000 1.479 139 F CA -2.034 55.866 58.000 -0.168 0.000 1.110 139 F CB 0.520 39.436 39.000 -0.141 0.000 1.306 139 F HN -0.176 nan 8.300 nan 0.000 0.554 140 P HA 0.066 nan 4.420 nan 0.000 0.263 140 P C 0.934 178.183 177.300 -0.085 0.000 1.195 140 P CA 1.068 64.025 63.100 -0.238 0.000 0.762 140 P CB 1.062 32.596 31.700 -0.277 0.000 0.799 141 G N 3.163 111.936 108.800 -0.045 0.000 2.168 141 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.257 141 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.257 141 G C 0.875 175.814 174.900 0.065 0.000 0.997 141 G CA 0.513 45.628 45.100 0.024 0.000 0.708 141 G HN 1.036 nan 8.290 nan 0.000 0.520 142 G N -1.165 107.690 108.800 0.092 0.000 2.195 142 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 142 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 142 G C 0.265 175.301 174.900 0.227 0.000 0.984 142 G CA 1.175 46.362 45.100 0.145 0.000 0.633 142 G HN 1.366 nan 8.290 nan 0.000 0.525 143 K N 0.407 120.896 120.400 0.148 0.000 2.253 143 K HA 0.556 4.876 4.320 -0.001 0.000 0.277 143 K C -0.098 176.518 176.600 0.027 0.000 1.053 143 K CA -1.084 55.266 56.287 0.106 0.000 0.892 143 K CB 0.330 32.855 32.500 0.042 0.000 1.102 143 K HN 0.178 nan 8.250 nan 0.000 0.469 144 Y N 4.673 124.873 120.300 -0.167 0.000 2.526 144 Y HA 0.022 4.571 4.550 -0.001 0.000 0.330 144 Y C 0.645 176.397 175.900 -0.247 0.000 1.156 144 Y CA -0.079 57.696 58.100 -0.542 0.000 1.419 144 Y CB 0.515 38.645 38.460 -0.549 0.000 1.250 144 Y HN 0.746 nan 8.280 nan 0.000 0.540 145 C N 3.167 121.948 119.300 -0.864 0.000 3.240 145 C HA 0.466 4.926 4.460 -0.001 0.000 0.271 145 C C 1.866 176.376 174.990 -0.800 0.000 1.534 145 C CA -0.002 58.618 59.018 -0.664 0.000 1.796 145 C CB -0.563 26.949 27.740 -0.381 0.000 2.892 145 C HN 1.016 nan 8.230 nan 0.000 0.566 146 G N 1.755 109.676 108.800 -1.464 0.000 2.470 146 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.220 146 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.220 146 G C 1.551 176.309 174.900 -0.236 0.000 1.121 146 G CA 1.403 46.038 45.100 -0.774 0.000 0.766 146 G HN 0.883 nan 8.290 nan 0.000 0.553 147 H N -0.948 117.941 119.070 -0.301 0.000 2.551 147 H HA 0.252 4.808 4.556 -0.001 0.000 0.266 147 H C 1.703 177.025 175.328 -0.010 0.000 0.977 147 H CA 0.496 56.533 56.048 -0.018 0.000 1.163 147 H CB -0.140 29.668 29.762 0.075 0.000 1.381 147 H HN 0.421 nan 8.280 nan 0.000 0.581 148 M N -0.637 118.676 119.600 -0.479 0.000 2.279 148 M HA 0.106 4.586 4.480 -0.001 0.000 0.299 148 M C -0.234 176.002 176.300 -0.106 0.000 0.970 148 M CA -0.481 54.633 55.300 -0.309 0.000 1.065 148 M CB 0.765 33.086 32.600 -0.466 0.000 1.669 148 M HN -0.000 nan 8.290 nan 0.000 0.582 149 Y N 3.059 123.230 120.300 -0.214 0.000 2.805 149 Y HA -0.053 4.497 4.550 -0.001 0.000 0.337 149 Y C 0.337 176.247 175.900 0.017 0.000 1.252 149 Y CA 0.866 58.885 58.100 -0.136 0.000 1.515 149 Y CB 0.431 38.793 38.460 -0.163 0.000 1.305 149 Y HN 0.134 nan 8.280 nan 0.000 0.600 150 Q N 5.837 125.484 119.800 -0.255 0.000 2.333 150 Q HA 0.389 4.728 4.340 -0.001 0.000 0.265 150 Q C -1.609 174.319 176.000 -0.119 0.000 0.989 150 Q CA -0.985 54.727 55.803 -0.153 0.000 0.842 150 Q CB 1.002 29.530 28.738 -0.350 0.000 1.262 150 Q HN 0.758 nan 8.270 nan 0.000 0.451 151 L N 2.396 123.791 121.223 0.286 0.000 2.452 151 L HA 0.135 4.475 4.340 -0.001 0.000 0.267 151 L C 1.464 178.348 176.870 0.023 0.000 1.188 151 L CA 0.531 55.509 54.840 0.231 0.000 0.821 151 L CB 0.827 43.092 42.059 0.342 0.000 1.102 151 L HN 0.768 nan 8.230 nan 0.000 0.470 152 T N -0.248 114.311 114.554 0.008 0.000 2.857 152 T HA 0.005 4.355 4.350 -0.001 0.000 0.266 152 T C 0.467 175.152 174.700 -0.025 0.000 1.048 152 T CA 1.015 63.092 62.100 -0.038 0.000 1.139 152 T CB 0.003 68.849 68.868 -0.036 0.000 0.874 152 T HN 0.277 nan 8.240 nan 0.000 0.455 153 K N 1.585 121.988 120.400 0.004 0.000 2.263 153 K HA 0.591 4.910 4.320 -0.001 0.000 0.272 153 K C 0.971 177.582 176.600 0.017 0.000 1.033 153 K CA -0.270 56.025 56.287 0.013 0.000 0.884 153 K CB 1.635 34.155 32.500 0.033 0.000 1.107 153 K HN 0.062 nan 8.250 nan 0.000 0.460 154 A N 5.553 128.374 122.820 0.002 0.000 1.917 154 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 154 A C -0.682 176.891 177.584 -0.019 0.000 1.182 154 A CA 1.494 53.539 52.037 0.013 0.000 0.633 154 A CB -0.976 18.020 19.000 -0.005 0.000 0.819 154 A HN 0.482 nan 8.150 nan 0.000 0.448 155 P HA 0.014 nan 4.420 nan 0.000 0.220 155 P C 1.645 178.540 177.300 -0.674 0.000 1.152 155 P CA 1.504 64.378 63.100 -0.376 0.000 0.812 155 P CB -0.072 31.376 31.700 -0.420 0.000 0.792 156 A N -0.564 121.970 122.820 -0.476 0.000 1.902 156 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 156 A C 2.262 179.969 177.584 0.205 0.000 1.181 156 A CA 2.017 53.910 52.037 -0.240 0.000 0.623 156 A CB -1.854 17.142 19.000 -0.007 0.000 0.818 156 A HN 0.194 nan 8.150 nan 0.000 0.443 157 H N -0.237 118.884 119.070 0.086 0.000 2.293 157 H HA -0.100 4.455 4.556 -0.000 0.000 0.300 157 H C 2.240 177.663 175.328 0.158 0.000 1.082 157 H CA 2.521 58.669 56.048 0.167 0.000 1.308 157 H CB -0.488 29.320 29.762 0.078 0.000 1.375 157 H HN 0.373 nan 8.280 nan 0.000 0.495 158 T N 0.549 115.165 114.554 0.103 0.000 2.624 158 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 158 T C 1.740 176.446 174.700 0.009 0.000 1.041 158 T CA 1.690 63.805 62.100 0.025 0.000 1.159 158 T CB -0.762 68.108 68.868 0.004 0.000 0.863 158 T HN 0.374 nan 8.240 nan 0.000 0.434 159 F N 0.781 120.672 119.950 -0.099 0.000 2.069 159 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 159 F C 2.320 178.141 175.800 0.036 0.000 1.113 159 F CA 1.529 59.519 58.000 -0.017 0.000 1.214 159 F CB -0.454 38.559 39.000 0.022 0.000 0.978 159 F HN 0.293 nan 8.300 nan 0.000 0.474 160 W N 1.666 122.933 121.300 -0.055 0.000 2.363 160 W HA -0.172 4.489 4.660 0.000 0.000 0.296 160 W C 1.929 178.262 176.519 -0.310 0.000 1.212 160 W CA 1.433 58.649 57.345 -0.216 0.000 1.260 160 W CB -0.321 29.195 29.460 0.094 0.000 1.131 160 W HN 0.001 nan 8.180 nan 0.000 0.530 161 R N 0.532 120.960 120.500 -0.119 0.000 2.153 161 R HA -0.043 4.297 4.340 -0.001 0.000 0.218 161 R C 1.894 178.052 176.300 -0.237 0.000 1.072 161 R CA 1.046 57.047 56.100 -0.165 0.000 0.990 161 R CB -0.627 29.584 30.300 -0.148 0.000 0.889 161 R HN 0.382 nan 8.270 nan 0.000 0.452 162 E N -0.292 119.746 120.200 -0.269 0.000 2.230 162 E HA 0.023 4.373 4.350 -0.001 0.000 0.192 162 E C 1.565 177.959 176.600 -0.344 0.000 0.987 162 E CA 0.654 56.909 56.400 -0.241 0.000 0.841 162 E CB 0.327 29.928 29.700 -0.165 0.000 0.783 162 E HN 0.104 nan 8.360 nan 0.000 0.481 163 S N -0.597 114.761 115.700 -0.570 0.000 2.387 163 S HA -0.052 4.418 4.470 -0.001 0.000 0.221 163 S C 1.755 176.002 174.600 -0.588 0.000 1.041 163 S CA 0.556 58.364 58.200 -0.653 0.000 0.959 163 S CB 0.260 62.793 63.200 -1.111 0.000 0.843 163 S HN 0.363 nan 8.310 nan 0.000 0.488 164 C N 0.833 119.690 119.300 -0.738 0.000 3.065 164 C HA 0.576 5.036 4.460 -0.001 0.000 0.285 164 C C 1.770 176.526 174.990 -0.390 0.000 1.257 164 C CA -0.561 58.039 59.018 -0.697 0.000 1.691 164 C CB -1.023 25.921 27.740 -1.327 0.000 2.089 164 C HN 0.719 nan 8.230 nan 0.000 0.630 165 G N 1.609 110.228 108.800 -0.302 0.000 2.550 165 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.277 165 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.277 165 G C 0.972 175.856 174.900 -0.026 0.000 1.190 165 G CA 0.415 45.435 45.100 -0.134 0.000 0.971 165 G HN 0.948 nan 8.290 nan 0.000 0.559 166 A N 0.293 123.136 122.820 0.038 0.000 2.206 166 A HA 0.323 4.643 4.320 -0.001 0.000 0.211 166 A C 1.530 179.235 177.584 0.202 0.000 1.158 166 A CA 1.411 53.528 52.037 0.133 0.000 0.761 166 A CB -0.214 18.867 19.000 0.135 0.000 0.801 166 A HN 0.630 nan 8.150 nan 0.000 0.473 167 R N -0.556 120.036 120.500 0.154 0.000 2.623 167 R HA 0.121 4.461 4.340 -0.001 0.000 0.271 167 R C 1.096 177.648 176.300 0.421 0.000 1.043 167 R CA 0.314 56.546 56.100 0.221 0.000 1.083 167 R CB 0.244 30.609 30.300 0.109 0.000 0.974 167 R HN 0.605 nan 8.270 nan 0.000 0.436 168 C N 0.290 119.839 119.300 0.415 0.000 2.780 168 C HA 0.404 4.863 4.460 -0.001 0.000 0.267 168 C C 0.694 175.990 174.990 0.511 0.000 1.266 168 C CA -0.527 58.734 59.018 0.406 0.000 1.709 168 C CB -0.311 27.580 27.740 0.251 0.000 1.975 168 C HN 0.488 nan 8.230 nan 0.000 0.582 169 V N 0.408 120.631 119.914 0.516 0.000 3.087 169 V HA 0.701 4.820 4.120 -0.001 0.000 0.306 169 V C -1.828 174.478 176.094 0.353 0.000 1.187 169 V CA -0.628 61.957 62.300 0.474 0.000 0.999 169 V CB 2.206 34.293 31.823 0.439 0.000 1.049 169 V HN 0.424 nan 8.190 nan 0.000 0.431 170 L N 4.993 126.417 121.223 0.335 0.000 2.472 170 L HA 0.591 4.930 4.340 -0.001 0.000 0.260 170 L C -2.684 174.332 176.870 0.243 0.000 0.963 170 L CA -1.802 53.175 54.840 0.227 0.000 0.829 170 L CB 3.356 45.510 42.059 0.158 0.000 1.348 170 L HN 0.492 nan 8.230 nan 0.000 0.408 171 P HA -0.080 nan 4.420 nan 0.000 0.269 171 P C 0.160 177.466 177.300 0.009 0.000 1.209 171 P CA -0.026 63.008 63.100 -0.108 0.000 0.776 171 P CB 0.597 32.241 31.700 -0.094 0.000 0.876 172 W N 3.981 125.201 121.300 -0.132 0.000 2.302 172 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 172 W C 1.659 178.223 176.519 0.075 0.000 1.241 172 W CA 2.375 59.726 57.345 0.011 0.000 1.264 172 W CB -0.923 28.521 29.460 -0.028 0.000 1.154 172 W HN 0.429 nan 8.180 nan 0.000 0.483 173 A N 0.483 123.256 122.820 -0.077 0.000 1.892 173 A HA -0.335 3.984 4.320 -0.001 0.000 0.218 173 A C 1.987 179.426 177.584 -0.241 0.000 1.188 173 A CA 2.362 54.305 52.037 -0.156 0.000 0.631 173 A CB -1.330 17.662 19.000 -0.014 0.000 0.822 173 A HN 0.585 nan 8.150 nan 0.000 0.447 174 E N -1.620 118.485 120.200 -0.158 0.000 2.106 174 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 174 E C 1.787 178.253 176.600 -0.223 0.000 0.984 174 E CA 1.178 57.484 56.400 -0.158 0.000 0.806 174 E CB -0.246 29.395 29.700 -0.099 0.000 0.750 174 E HN 0.619 nan 8.360 nan 0.000 0.458 175 F N 2.017 121.749 119.950 -0.363 0.000 2.102 175 F HA -0.184 4.343 4.527 0.000 0.000 0.298 175 F C 2.215 177.709 175.800 -0.510 0.000 1.105 175 F CA 2.140 59.900 58.000 -0.401 0.000 1.239 175 F CB -0.281 38.505 39.000 -0.356 0.000 0.991 175 F HN 0.054 nan 8.300 nan 0.000 0.474 176 E N -0.528 119.156 120.200 -0.859 0.000 2.058 176 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 176 E C 2.402 178.705 176.600 -0.495 0.000 0.997 176 E CA 1.545 57.457 56.400 -0.813 0.000 0.801 176 E CB -0.542 28.717 29.700 -0.735 0.000 0.746 176 E HN 0.397 nan 8.360 nan 0.000 0.450 177 S N -0.195 115.283 115.700 -0.371 0.000 2.374 177 S HA -0.150 4.319 4.470 -0.001 0.000 0.227 177 S C 1.981 176.442 174.600 -0.231 0.000 1.037 177 S CA 1.214 59.271 58.200 -0.238 0.000 1.024 177 S CB -0.247 62.844 63.200 -0.183 0.000 0.861 177 S HN 0.335 nan 8.310 nan 0.000 0.456 178 L N 0.353 121.395 121.223 -0.302 0.000 2.044 178 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 178 L C 2.434 179.256 176.870 -0.080 0.000 1.075 178 L CA 0.813 55.522 54.840 -0.218 0.000 0.747 178 L CB -0.465 41.405 42.059 -0.315 0.000 0.903 178 L HN 0.340 nan 8.230 nan 0.000 0.435 179 L N 0.333 121.371 121.223 -0.308 0.000 2.083 179 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 179 L C 2.349 179.114 176.870 -0.175 0.000 1.083 179 L CA 2.050 56.713 54.840 -0.295 0.000 0.752 179 L CB -1.135 40.556 42.059 -0.613 0.000 0.899 179 L HN 0.164 nan 8.230 nan 0.000 0.433 180 G N -1.386 107.303 108.800 -0.184 0.000 2.475 180 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 180 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 180 G C 0.913 175.771 174.900 -0.070 0.000 1.125 180 G CA 1.162 46.197 45.100 -0.108 0.000 0.755 180 G HN 0.556 nan 8.290 nan 0.000 0.565 184 P HA 0.123 nan 4.420 nan 0.000 0.271 184 P C -0.090 177.230 177.300 0.033 0.000 1.216 184 P CA -0.366 62.741 63.100 0.012 0.000 0.776 184 P CB 1.420 33.128 31.700 0.012 0.000 0.881 185 V N 3.461 123.389 119.914 0.023 0.000 2.357 185 V HA 0.190 4.310 4.120 -0.001 0.000 0.284 185 V C 0.706 176.844 176.094 0.074 0.000 1.018 185 V CA -0.678 61.656 62.300 0.056 0.000 0.841 185 V CB 0.838 32.685 31.823 0.039 0.000 0.991 185 V HN 0.584 nan 8.190 nan 0.000 0.437 186 E N 6.945 127.206 120.200 0.100 0.000 2.351 186 E HA 0.189 4.539 4.350 -0.001 0.000 0.266 186 E C -2.308 174.351 176.600 0.098 0.000 1.031 186 E CA -1.379 55.074 56.400 0.088 0.000 0.911 186 E CB 0.985 30.738 29.700 0.089 0.000 0.986 186 E HN 0.431 nan 8.360 nan 0.000 0.446 187 P HA 0.207 nan 4.420 nan 0.000 0.273 187 P C -0.263 177.087 177.300 0.083 0.000 1.250 187 P CA 0.217 63.367 63.100 0.084 0.000 0.793 187 P CB 0.738 32.475 31.700 0.062 0.000 1.011 191 A N 1.400 124.347 122.820 0.213 0.000 1.933 191 A HA 0.067 4.387 4.320 -0.001 0.000 0.218 191 A C 2.105 179.784 177.584 0.158 0.000 1.175 191 A CA 1.837 54.005 52.037 0.217 0.000 0.628 191 A CB -0.634 18.492 19.000 0.210 0.000 0.814 191 A HN 0.373 nan 8.150 nan 0.000 0.444 192 L N -0.140 121.145 121.223 0.103 0.000 1.994 192 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 192 L C 2.705 179.596 176.870 0.034 0.000 1.071 192 L CA 2.292 57.138 54.840 0.010 0.000 0.745 192 L CB -1.152 40.920 42.059 0.022 0.000 0.892 192 L HN 0.348 nan 8.230 nan 0.000 0.431 193 A N -0.534 122.387 122.820 0.168 0.000 1.927 193 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 193 A C 2.291 180.097 177.584 0.369 0.000 1.185 193 A CA 2.334 54.555 52.037 0.306 0.000 0.639 193 A CB -1.159 18.075 19.000 0.390 0.000 0.820 193 A HN 0.526 nan 8.150 nan 0.000 0.451 194 L N -0.383 120.970 121.223 0.216 0.000 2.027 194 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 194 L C 2.473 179.170 176.870 -0.287 0.000 1.074 194 L CA 2.431 57.065 54.840 -0.344 0.000 0.745 194 L CB -0.703 41.044 42.059 -0.520 0.000 0.898 194 L HN 0.494 nan 8.230 nan 0.000 0.433 195 R N -1.183 119.073 120.500 -0.407 0.000 2.094 195 R HA -0.202 4.138 4.340 -0.001 0.000 0.239 195 R C 2.072 178.094 176.300 -0.464 0.000 1.137 195 R CA 2.309 57.801 56.100 -1.013 0.000 0.943 195 R CB -0.606 28.811 30.300 -1.472 0.000 0.850 195 R HN 0.410 nan 8.270 nan 0.000 0.433 196 T N -0.089 114.344 114.554 -0.201 0.000 2.759 196 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 196 T C 1.652 176.510 174.700 0.263 0.000 1.042 196 T CA 1.955 64.063 62.100 0.014 0.000 1.140 196 T CB -0.282 68.643 68.868 0.095 0.000 0.864 196 T HN 0.446 nan 8.240 nan 0.000 0.455 197 T N 1.560 116.266 114.554 0.252 0.000 2.812 197 T HA 0.133 4.483 4.350 -0.001 0.000 0.264 197 T C 1.968 176.754 174.700 0.144 0.000 1.042 197 T CA 0.753 63.045 62.100 0.320 0.000 1.140 197 T CB -0.207 68.873 68.868 0.353 0.000 0.870 197 T HN 0.325 nan 8.240 nan 0.000 0.445 198 I N 0.764 121.281 120.570 -0.088 0.000 2.333 198 I HA -0.015 4.155 4.170 -0.001 0.000 0.246 198 I C 1.123 177.234 176.117 -0.010 0.000 1.106 198 I CA 0.647 61.862 61.300 -0.141 0.000 1.411 198 I CB -0.035 37.814 38.000 -0.251 0.000 1.082 198 I HN 0.080 nan 8.210 nan 0.000 0.420 199 D N 1.812 122.206 120.400 -0.011 0.000 2.545 199 D HA 0.039 4.679 4.640 -0.001 0.000 0.227 199 D C 1.356 177.725 176.300 0.115 0.000 1.150 199 D CA 0.239 54.256 54.000 0.028 0.000 1.046 199 D CB 0.046 40.811 40.800 -0.059 0.000 1.098 199 D HN 0.183 nan 8.370 nan 0.000 0.502 200 L N 1.082 122.390 121.223 0.142 0.000 2.127 200 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 200 L C 1.676 178.712 176.870 0.277 0.000 1.089 200 L CA 1.027 56.003 54.840 0.227 0.000 0.757 200 L CB -0.953 41.056 42.059 -0.083 0.000 0.899 200 L HN 0.367 nan 8.230 nan 0.000 0.434 204 G N 1.464 110.328 108.800 0.107 0.000 2.175 204 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.244 204 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.244 204 G C -0.141 174.730 174.900 -0.049 0.000 0.982 204 G CA 0.334 45.461 45.100 0.044 0.000 0.641 204 G HN 0.853 nan 8.290 nan 0.000 0.527 205 H N -1.180 117.943 119.070 0.088 0.000 2.821 205 H HA 0.581 5.137 4.556 -0.000 0.000 0.373 205 H C -1.007 174.387 175.328 0.111 0.000 1.165 205 H CA -0.696 55.422 56.048 0.117 0.000 1.154 205 H CB 2.568 32.371 29.762 0.068 0.000 1.765 205 H HN 0.102 nan 8.280 nan 0.000 0.549 206 V N 2.490 122.538 119.914 0.222 0.000 2.384 206 V HA 0.163 4.283 4.120 -0.001 0.000 0.287 206 V C 0.341 176.562 176.094 0.212 0.000 1.020 206 V CA -0.594 61.755 62.300 0.082 0.000 0.850 206 V CB 1.319 32.950 31.823 -0.321 0.000 0.987 206 V HN 0.857 nan 8.190 nan 0.000 0.436 207 S N 4.425 120.243 115.700 0.197 0.000 2.654 207 S HA 0.492 4.962 4.470 -0.001 0.000 0.283 207 S C 1.123 175.633 174.600 -0.151 0.000 1.180 207 S CA -0.584 57.743 58.200 0.212 0.000 1.021 207 S CB 1.509 64.922 63.200 0.354 0.000 1.018 207 S HN 0.691 nan 8.310 nan 0.000 0.532 208 I N 0.642 120.920 120.570 -0.486 0.000 2.423 208 I HA -0.115 4.055 4.170 -0.001 0.000 0.254 208 I C 1.746 177.492 176.117 -0.619 0.000 1.151 208 I CA 1.455 62.048 61.300 -1.178 0.000 1.421 208 I CB -0.204 37.142 38.000 -1.091 0.000 1.079 208 I HN 0.793 nan 8.210 nan 0.000 0.431 209 F N 1.752 121.392 119.950 -0.515 0.000 2.098 209 F HA -0.172 4.355 4.527 -0.001 0.000 0.294 209 F C 2.304 178.051 175.800 -0.088 0.000 1.107 209 F CA 1.847 59.666 58.000 -0.302 0.000 1.234 209 F CB -0.427 38.463 39.000 -0.182 0.000 1.002 209 F HN 0.040 nan 8.300 nan 0.000 0.472 210 E N -0.630 119.558 120.200 -0.021 0.000 2.130 210 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 210 E C 2.065 178.638 176.600 -0.046 0.000 0.998 210 E CA 1.675 58.033 56.400 -0.070 0.000 0.806 210 E CB -0.444 29.295 29.700 0.064 0.000 0.738 210 E HN 0.475 nan 8.360 nan 0.000 0.459 211 F N 1.495 121.340 119.950 -0.176 0.000 2.206 211 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 211 F C 1.891 177.717 175.800 0.042 0.000 1.090 211 F CA 1.312 59.313 58.000 0.003 0.000 1.323 211 F CB -0.110 38.899 39.000 0.016 0.000 1.028 211 F HN -0.092 nan 8.300 nan 0.000 0.492 212 D N -0.108 120.231 120.400 -0.103 0.000 2.123 212 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 212 D C 2.305 178.471 176.300 -0.222 0.000 0.992 212 D CA 1.490 55.407 54.000 -0.138 0.000 0.833 212 D CB -0.219 40.553 40.800 -0.047 0.000 0.954 212 D HN 0.178 nan 8.370 nan 0.000 0.455 213 V N 0.184 119.897 119.914 -0.335 0.000 2.237 213 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 213 V C 2.255 178.242 176.094 -0.179 0.000 1.046 213 V CA 1.782 63.889 62.300 -0.322 0.000 1.007 213 V CB -0.756 30.819 31.823 -0.413 0.000 0.638 213 V HN 0.201 nan 8.190 nan 0.000 0.445 214 F N 1.962 121.793 119.950 -0.199 0.000 2.069 214 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 214 F C 2.729 178.521 175.800 -0.013 0.000 1.113 214 F CA 2.366 60.347 58.000 -0.031 0.000 1.214 214 F CB -0.742 38.280 39.000 0.036 0.000 0.978 214 F HN 0.319 nan 8.300 nan 0.000 0.474 215 T N -1.631 112.841 114.554 -0.137 0.000 2.915 215 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 215 T C 2.072 176.697 174.700 -0.126 0.000 1.071 215 T CA 1.224 63.226 62.100 -0.164 0.000 1.132 215 T CB -0.522 68.220 68.868 -0.209 0.000 0.878 215 T HN 0.329 nan 8.240 nan 0.000 0.479 216 R N 0.515 120.918 120.500 -0.161 0.000 2.062 216 R HA 0.221 4.561 4.340 -0.001 0.000 0.229 216 R C 2.592 178.767 176.300 -0.208 0.000 1.128 216 R CA 1.122 57.135 56.100 -0.145 0.000 0.960 216 R CB -0.561 29.646 30.300 -0.155 0.000 0.855 216 R HN 0.352 nan 8.270 nan 0.000 0.432 217 L N -0.455 120.533 121.223 -0.390 0.000 2.083 217 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 217 L C 1.048 177.598 176.870 -0.534 0.000 1.083 217 L CA 1.257 55.710 54.840 -0.645 0.000 0.752 217 L CB -0.065 41.325 42.059 -1.115 0.000 0.899 217 L HN 0.144 nan 8.230 nan 0.000 0.433 218 F N -0.467 119.373 119.950 -0.184 0.000 2.708 218 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 218 F C 1.169 176.893 175.800 -0.126 0.000 1.118 218 F CA -0.931 56.968 58.000 -0.168 0.000 1.307 218 F CB -0.445 38.283 39.000 -0.454 0.000 0.986 218 F HN 0.128 nan 8.300 nan 0.000 0.522 219 Q N 2.387 122.205 119.800 0.030 0.000 2.479 219 Q HA 0.143 4.483 4.340 -0.001 0.000 0.267 219 Q C -2.579 173.471 176.000 0.084 0.000 1.071 219 Q CA -1.516 54.331 55.803 0.073 0.000 0.935 219 Q CB 0.022 28.796 28.738 0.060 0.000 1.295 219 Q HN 0.051 nan 8.270 nan 0.000 0.476 220 P HA -0.078 nan 4.420 nan 0.000 0.278 220 P C -0.086 177.311 177.300 0.160 0.000 1.258 220 P CA -0.580 62.613 63.100 0.154 0.000 0.811 220 P CB 0.508 32.321 31.700 0.187 0.000 1.063 221 W N 2.441 123.766 121.300 0.041 0.000 2.335 221 W HA -0.094 4.565 4.660 -0.001 0.000 0.311 221 W C -1.405 175.168 176.519 0.091 0.000 1.213 221 W CA 1.821 59.207 57.345 0.068 0.000 1.274 221 W CB -2.126 27.394 29.460 0.100 0.000 1.148 221 W HN 0.346 nan 8.180 nan 0.000 0.498 222 P HA -0.127 nan 4.420 nan 0.000 0.221 222 P C 1.136 178.264 177.300 -0.286 0.000 1.145 222 P CA 2.747 65.695 63.100 -0.254 0.000 0.795 222 P CB -0.406 30.887 31.700 -0.679 0.000 0.775 223 T N -5.112 109.297 114.554 -0.243 0.000 3.174 223 T HA 0.202 4.552 4.350 -0.001 0.000 0.269 223 T C 1.257 175.800 174.700 -0.261 0.000 1.017 223 T CA -0.378 61.602 62.100 -0.200 0.000 0.899 223 T CB -0.739 68.091 68.868 -0.063 0.000 1.077 223 T HN -0.168 nan 8.240 nan 0.000 0.552 224 L N 1.243 122.181 121.223 -0.476 0.000 1.976 224 L HA -0.117 4.223 4.340 -0.001 0.000 0.223 224 L C 2.006 178.697 176.870 -0.299 0.000 1.081 224 L CA 1.971 56.550 54.840 -0.435 0.000 0.784 224 L CB -0.838 40.777 42.059 -0.740 0.000 0.896 224 L HN 0.292 nan 8.230 nan 0.000 0.438 225 L N -0.662 120.309 121.223 -0.420 0.000 2.056 225 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 225 L C 2.532 179.427 176.870 0.042 0.000 1.078 225 L CA 1.739 56.536 54.840 -0.071 0.000 0.749 225 L CB -0.926 41.080 42.059 -0.088 0.000 0.901 225 L HN 0.334 nan 8.230 nan 0.000 0.433 226 K N -0.421 119.941 120.400 -0.063 0.000 2.059 226 K HA -0.233 4.087 4.320 -0.001 0.000 0.212 226 K C 1.922 178.517 176.600 -0.007 0.000 1.050 226 K CA 1.783 58.053 56.287 -0.027 0.000 0.927 226 K CB -0.013 32.464 32.500 -0.039 0.000 0.714 226 K HN 0.364 nan 8.250 nan 0.000 0.447 227 N N -0.178 118.530 118.700 0.014 0.000 2.142 227 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 227 N C 1.443 177.012 175.510 0.097 0.000 1.023 227 N CA 1.347 54.447 53.050 0.084 0.000 0.852 227 N CB -0.520 38.069 38.487 0.170 0.000 0.998 227 N HN 0.398 nan 8.380 nan 0.000 0.424 228 W N 2.407 123.543 121.300 -0.274 0.000 2.342 228 W HA -0.187 4.472 4.660 -0.001 0.000 0.297 228 W C 2.497 178.856 176.519 -0.268 0.000 1.213 228 W CA 1.609 58.572 57.345 -0.638 0.000 1.251 228 W CB -0.385 28.587 29.460 -0.814 0.000 1.136 228 W HN 0.097 nan 8.180 nan 0.000 0.526 229 Q N 0.050 119.635 119.800 -0.358 0.000 2.049 229 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 229 Q C 1.987 177.799 176.000 -0.313 0.000 0.971 229 Q CA 2.024 57.526 55.803 -0.502 0.000 0.833 229 Q CB -0.702 27.913 28.738 -0.204 0.000 0.896 229 Q HN 0.287 nan 8.270 nan 0.000 0.434 230 L N -0.467 120.671 121.223 -0.142 0.000 2.131 230 L HA 0.043 4.383 4.340 -0.001 0.000 0.206 230 L C 1.874 178.761 176.870 0.029 0.000 1.087 230 L CA 1.312 56.126 54.840 -0.043 0.000 0.767 230 L CB -0.352 41.707 42.059 0.000 0.000 0.917 230 L HN 0.281 nan 8.230 nan 0.000 0.441 231 L N -2.293 118.931 121.223 0.001 0.000 2.513 231 L HA 0.184 4.524 4.340 -0.001 0.000 0.222 231 L C 1.972 178.863 176.870 0.034 0.000 1.096 231 L CA 0.559 55.425 54.840 0.042 0.000 0.857 231 L CB -0.242 41.786 42.059 -0.052 0.000 1.026 231 L HN 0.181 nan 8.230 nan 0.000 0.469 232 A N -0.410 122.272 122.820 -0.230 0.000 2.080 232 A HA 0.105 4.424 4.320 -0.001 0.000 0.211 232 A C 2.004 179.293 177.584 -0.491 0.000 1.708 232 A CA 0.304 51.898 52.037 -0.738 0.000 0.825 232 A CB -0.462 17.983 19.000 -0.925 0.000 1.261 232 A HN -0.066 nan 8.150 nan 0.000 0.573 233 V N 1.443 120.984 119.914 -0.622 0.000 2.332 233 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 233 V C 1.571 177.561 176.094 -0.172 0.000 1.055 233 V CA 2.422 64.467 62.300 -0.426 0.000 1.038 233 V CB -1.016 30.390 31.823 -0.694 0.000 0.651 233 V HN 0.639 nan 8.190 nan 0.000 0.450 234 N N -2.020 116.594 118.700 -0.144 0.000 2.214 234 N HA 0.065 4.805 4.740 -0.001 0.000 0.214 234 N C 0.267 175.803 175.510 0.044 0.000 1.132 234 N CA -0.056 52.969 53.050 -0.042 0.000 0.856 234 N CB 0.242 38.695 38.487 -0.056 0.000 1.020 234 N HN 0.429 nan 8.380 nan 0.000 0.509 235 H N 1.190 120.262 119.070 0.003 0.000 2.476 235 H HA 0.191 4.747 4.556 -0.001 0.000 0.328 235 H C -1.780 173.574 175.328 0.044 0.000 1.073 235 H CA -1.905 54.181 56.048 0.063 0.000 1.229 235 H CB 1.914 31.771 29.762 0.158 0.000 1.432 235 H HN 0.033 nan 8.280 nan 0.000 0.477 236 P HA 0.002 nan 4.420 nan 0.000 0.229 236 P C 1.191 178.492 177.300 0.002 0.000 1.160 236 P CA 0.693 63.813 63.100 0.033 0.000 0.777 236 P CB 0.211 31.912 31.700 0.002 0.000 0.814 237 G N -1.361 107.505 108.800 0.109 0.000 2.712 237 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.212 237 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.212 237 G C 0.115 174.551 174.900 -0.772 0.000 1.142 237 G CA -0.076 44.873 45.100 -0.252 0.000 0.789 237 G HN 0.262 nan 8.290 nan 0.000 0.535 238 Y N 1.850 121.691 120.300 -0.765 0.000 2.359 238 Y HA 0.522 5.071 4.550 -0.000 0.000 0.334 238 Y C -0.114 175.592 175.900 -0.323 0.000 1.058 238 Y CA -0.993 56.615 58.100 -0.821 0.000 1.244 238 Y CB 0.587 38.862 38.460 -0.308 0.000 1.187 238 Y HN -0.133 nan 8.280 nan 0.000 0.510 239 M N 7.293 126.365 119.600 -0.880 0.000 2.018 239 M HA 0.386 4.866 4.480 -0.001 0.000 0.311 239 M C -0.398 175.519 176.300 -0.639 0.000 0.928 239 M CA -0.709 54.255 55.300 -0.559 0.000 0.911 239 M CB 0.999 33.418 32.600 -0.302 0.000 1.447 239 M HN 0.814 nan 8.290 nan 0.000 0.407 240 A N 3.154 125.674 122.820 -0.500 0.000 2.451 240 A HA 0.497 4.816 4.320 -0.001 0.000 0.266 240 A C 0.038 177.729 177.584 0.180 0.000 1.119 240 A CA 0.142 52.076 52.037 -0.171 0.000 0.786 240 A CB -0.590 18.593 19.000 0.304 0.000 1.061 240 A HN 0.852 nan 8.150 nan 0.000 0.503 241 F N -0.232 119.729 119.950 0.018 0.000 3.056 241 F HA -0.172 4.355 4.527 -0.001 0.000 0.301 241 F C 0.249 176.068 175.800 0.031 0.000 0.907 241 F CA 0.308 58.356 58.000 0.080 0.000 1.113 241 F CB -1.767 37.295 39.000 0.103 0.000 1.123 241 F HN 0.513 nan 8.300 nan 0.000 0.661 242 L N 0.238 121.532 121.223 0.119 0.000 2.343 242 L HA 0.490 4.830 4.340 -0.001 0.000 0.275 242 L C 1.095 178.022 176.870 0.094 0.000 1.056 242 L CA -0.297 54.593 54.840 0.082 0.000 0.804 242 L CB 1.697 43.766 42.059 0.016 0.000 1.203 242 L HN 0.298 nan 8.230 nan 0.000 0.440 243 T N -1.763 112.848 114.554 0.094 0.000 2.849 243 T HA 0.042 4.391 4.350 -0.001 0.000 0.284 243 T C 1.021 175.803 174.700 0.136 0.000 1.004 243 T CA -0.152 62.020 62.100 0.119 0.000 1.021 243 T CB 0.742 69.678 68.868 0.114 0.000 1.013 243 T HN 0.507 nan 8.240 nan 0.000 0.527 244 Y N 1.395 121.722 120.300 0.044 0.000 2.081 244 Y HA -0.222 4.328 4.550 -0.001 0.000 0.280 244 Y C 2.129 178.049 175.900 0.034 0.000 1.163 244 Y CA 2.547 60.672 58.100 0.041 0.000 1.135 244 Y CB -0.559 37.924 38.460 0.038 0.000 0.970 244 Y HN 0.742 nan 8.280 nan 0.000 0.498 245 D N -0.024 120.557 120.400 0.301 0.000 2.178 245 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 245 D C 2.017 178.352 176.300 0.058 0.000 0.980 245 D CA 1.605 55.716 54.000 0.186 0.000 0.842 245 D CB -0.246 40.658 40.800 0.174 0.000 0.948 245 D HN 0.599 nan 8.370 nan 0.000 0.472 246 E N 0.111 120.342 120.200 0.051 0.000 2.072 246 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 246 E C 2.272 178.859 176.600 -0.022 0.000 0.985 246 E CA 0.419 56.831 56.400 0.020 0.000 0.801 246 E CB 0.143 29.861 29.700 0.029 0.000 0.750 246 E HN 0.047 nan 8.360 nan 0.000 0.452 247 V N 1.604 121.483 119.914 -0.058 0.000 2.287 247 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 247 V C 2.386 178.411 176.094 -0.115 0.000 1.053 247 V CA 1.677 63.918 62.300 -0.098 0.000 1.027 247 V CB -0.437 31.302 31.823 -0.141 0.000 0.646 247 V HN 0.289 nan 8.190 nan 0.000 0.447 248 Q N -0.355 119.348 119.800 -0.162 0.000 2.135 248 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 248 Q C 2.190 178.160 176.000 -0.050 0.000 0.981 248 Q CA 1.868 57.597 55.803 -0.124 0.000 0.856 248 Q CB -0.254 28.427 28.738 -0.095 0.000 0.902 248 Q HN 0.738 nan 8.270 nan 0.000 0.425 249 E N 0.101 120.284 120.200 -0.027 0.000 2.046 249 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 249 E C 2.154 178.747 176.600 -0.011 0.000 0.982 249 E CA 0.294 56.690 56.400 -0.006 0.000 0.800 249 E CB -0.053 29.652 29.700 0.010 0.000 0.756 249 E HN 0.163 nan 8.360 nan 0.000 0.449 250 R N 0.728 121.216 120.500 -0.020 0.000 2.096 250 R HA -0.125 4.215 4.340 -0.001 0.000 0.240 250 R C 2.130 178.421 176.300 -0.015 0.000 1.139 250 R CA 1.165 57.253 56.100 -0.020 0.000 0.952 250 R CB -0.265 30.017 30.300 -0.031 0.000 0.854 250 R HN 0.203 nan 8.270 nan 0.000 0.436 251 L N 0.698 121.910 121.223 -0.019 0.000 2.622 251 L HA -0.085 4.255 4.340 -0.001 0.000 0.233 251 L C 2.199 179.071 176.870 0.003 0.000 1.156 251 L CA 0.221 55.060 54.840 -0.002 0.000 0.866 251 L CB -0.164 41.894 42.059 -0.001 0.000 0.980 251 L HN 0.238 nan 8.230 nan 0.000 0.448 252 Q N 0.621 120.419 119.800 -0.003 0.000 2.096 252 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 252 Q C 2.320 178.324 176.000 0.006 0.000 0.982 252 Q CA 2.181 57.985 55.803 0.002 0.000 0.850 252 Q CB -0.117 28.622 28.738 0.002 0.000 0.901 252 Q HN 0.497 nan 8.270 nan 0.000 0.422 253 A N -0.954 121.869 122.820 0.004 0.000 1.930 253 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 253 A C 2.043 179.631 177.584 0.007 0.000 1.175 253 A CA 1.391 53.431 52.037 0.004 0.000 0.627 253 A CB -0.710 18.290 19.000 -0.000 0.000 0.815 253 A HN 0.575 nan 8.150 nan 0.000 0.443 254 C N -0.100 119.209 119.300 0.016 0.000 2.536 254 C HA 0.159 4.619 4.460 -0.001 0.000 0.285 254 C C 2.291 177.306 174.990 0.041 0.000 1.371 254 C CA -0.320 58.715 59.018 0.029 0.000 1.675 254 C CB -1.792 25.978 27.740 0.051 0.000 1.689 254 C HN 0.480 nan 8.230 nan 0.000 0.589 255 R N 1.266 121.785 120.500 0.031 0.000 2.193 255 R HA -0.103 4.237 4.340 -0.001 0.000 0.229 255 R C 1.361 177.681 176.300 0.035 0.000 1.110 255 R CA 1.055 57.176 56.100 0.036 0.000 0.988 255 R CB -0.200 30.114 30.300 0.024 0.000 0.871 255 R HN 0.611 nan 8.270 nan 0.000 0.458 256 D N 0.968 121.380 120.400 0.020 0.000 2.092 256 D HA -0.114 4.526 4.640 -0.001 0.000 0.193 256 D C 0.421 176.729 176.300 0.013 0.000 0.994 256 D CA 1.375 55.381 54.000 0.010 0.000 0.828 256 D CB 0.045 40.839 40.800 -0.009 0.000 0.963 256 D HN 0.055 nan 8.370 nan 0.000 0.450 257 K N 1.790 122.195 120.400 0.010 0.000 2.206 257 K HA 0.232 4.552 4.320 -0.001 0.000 0.268 257 K C -2.537 174.136 176.600 0.122 0.000 1.111 257 K CA -1.581 54.705 56.287 -0.001 0.000 0.955 257 K CB 1.262 33.699 32.500 -0.104 0.000 1.406 257 K HN 0.017 nan 8.250 nan 0.000 0.427 258 P HA 0.021 nan 4.420 nan 0.000 0.271 258 P C 0.671 178.162 177.300 0.318 0.000 1.220 258 P CA 0.430 63.654 63.100 0.206 0.000 0.768 258 P CB 0.981 32.772 31.700 0.152 0.000 0.848 259 G N 1.513 110.529 108.800 0.360 0.000 2.238 259 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 259 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 259 G C 0.283 175.494 174.900 0.518 0.000 0.996 259 G CA -0.230 45.096 45.100 0.376 0.000 0.632 259 G HN 0.551 nan 8.290 nan 0.000 0.503 260 S N 0.555 116.582 115.700 0.544 0.000 2.560 260 S HA 0.579 5.049 4.470 -0.001 0.000 0.284 260 S C -0.241 174.658 174.600 0.497 0.000 1.327 260 S CA 0.765 59.254 58.200 0.481 0.000 1.055 260 S CB 0.563 63.932 63.200 0.282 0.000 0.868 260 S HN 1.406 nan 8.310 nan 0.000 0.506 261 Y N -0.111 120.335 120.300 0.243 0.000 2.624 261 Y HA 0.788 5.338 4.550 -0.001 0.000 0.334 261 Y C -1.250 174.730 175.900 0.134 0.000 1.155 261 Y CA -1.578 56.648 58.100 0.210 0.000 1.046 261 Y CB 0.965 39.562 38.460 0.229 0.000 1.316 261 Y HN 0.618 nan 8.280 nan 0.000 0.457 262 I N 0.619 121.222 120.570 0.054 0.000 2.913 262 I HA 0.847 5.016 4.170 -0.001 0.000 0.302 262 I C -1.754 174.415 176.117 0.088 0.000 1.246 262 I CA -1.274 59.955 61.300 -0.118 0.000 1.010 262 I CB 2.638 40.546 38.000 -0.153 0.000 1.259 262 I HN 0.740 nan 8.210 nan 0.000 0.434 263 F N 1.549 121.494 119.950 -0.008 0.000 2.613 263 F HA 0.930 5.457 4.527 -0.001 0.000 0.314 263 F C -0.581 175.309 175.800 0.151 0.000 1.075 263 F CA -0.764 57.271 58.000 0.059 0.000 0.945 263 F CB 1.729 40.705 39.000 -0.039 0.000 1.310 263 F HN 0.882 nan 8.300 nan 0.000 0.467 264 R N 0.059 120.858 120.500 0.499 0.000 2.733 264 R HA 0.601 4.941 4.340 -0.001 0.000 0.272 264 R C -3.604 172.943 176.300 0.411 0.000 1.029 264 R CA -2.093 54.232 56.100 0.375 0.000 0.888 264 R CB 1.413 31.766 30.300 0.089 0.000 1.251 264 R HN 0.348 nan 8.270 nan 0.000 0.464 265 P HA 0.031 nan 4.420 nan 0.000 0.276 265 P C -0.260 177.029 177.300 -0.018 0.000 1.235 265 P CA -0.086 62.888 63.100 -0.209 0.000 0.772 265 P CB 1.281 32.784 31.700 -0.328 0.000 0.871 266 S N 2.590 118.285 115.700 -0.008 0.000 2.558 266 S HA -0.076 4.394 4.470 -0.001 0.000 0.287 266 S C 1.430 176.076 174.600 0.077 0.000 1.321 266 S CA -0.227 58.012 58.200 0.065 0.000 1.048 266 S CB -0.197 63.036 63.200 0.056 0.000 0.844 266 S HN 0.685 nan 8.310 nan 0.000 0.512 267 C N 3.696 123.062 119.300 0.109 0.000 2.512 267 C HA 0.182 4.642 4.460 -0.001 0.000 0.276 267 C C 2.464 177.529 174.990 0.124 0.000 1.368 267 C CA 0.980 60.072 59.018 0.124 0.000 1.755 267 C CB -1.639 26.158 27.740 0.094 0.000 2.008 267 C HN 1.038 nan 8.230 nan 0.000 0.511 268 T N -2.850 111.760 114.554 0.094 0.000 3.040 268 T HA 0.300 4.650 4.350 -0.001 0.000 0.250 268 T C 0.714 175.462 174.700 0.080 0.000 1.058 268 T CA -0.047 62.101 62.100 0.081 0.000 0.988 268 T CB -0.267 68.627 68.868 0.043 0.000 0.993 268 T HN 0.558 nan 8.240 nan 0.000 0.519 269 R N 1.383 121.927 120.500 0.073 0.000 2.547 269 R HA 0.450 4.790 4.340 -0.001 0.000 0.280 269 R C -0.972 175.346 176.300 0.030 0.000 1.630 269 R CA -0.424 55.709 56.100 0.056 0.000 1.470 269 R CB 0.973 31.297 30.300 0.041 0.000 1.178 269 R HN 0.311 nan 8.270 nan 0.000 0.591 270 L N 1.246 122.508 121.223 0.065 0.000 2.410 270 L HA 0.244 4.583 4.340 -0.001 0.000 0.273 270 L C 1.280 178.097 176.870 -0.088 0.000 1.152 270 L CA 0.680 55.529 54.840 0.015 0.000 0.855 270 L CB 1.018 43.158 42.059 0.136 0.000 1.129 270 L HN 0.964 nan 8.230 nan 0.000 0.463 271 G N 2.275 110.950 108.800 -0.209 0.000 2.201 271 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.212 271 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.212 271 G C 0.099 174.811 174.900 -0.314 0.000 0.994 271 G CA -0.451 44.492 45.100 -0.261 0.000 0.644 271 G HN 0.557 nan 8.290 nan 0.000 0.508 272 Q N -1.189 118.444 119.800 -0.277 0.000 2.399 272 Q HA 0.607 4.946 4.340 -0.001 0.000 0.276 272 Q C -0.896 174.934 176.000 -0.283 0.000 1.098 272 Q CA -0.960 54.711 55.803 -0.220 0.000 0.827 272 Q CB 1.666 30.373 28.738 -0.052 0.000 1.386 272 Q HN 0.303 nan 8.270 nan 0.000 0.443 273 W N 0.237 121.517 121.300 -0.034 0.000 2.448 273 W HA 0.604 5.264 4.660 -0.001 0.000 0.339 273 W C -0.313 176.229 176.519 0.038 0.000 1.124 273 W CA -0.547 56.796 57.345 -0.003 0.000 1.262 273 W CB 1.349 30.778 29.460 -0.052 0.000 1.251 273 W HN 0.575 nan 8.180 nan 0.000 0.597 274 A N 4.271 127.309 122.820 0.363 0.000 2.360 274 A HA 0.545 4.865 4.320 -0.001 0.000 0.309 274 A C -0.942 176.800 177.584 0.265 0.000 1.311 274 A CA -0.650 51.543 52.037 0.259 0.000 0.805 274 A CB -0.039 19.089 19.000 0.213 0.000 1.144 274 A HN 0.444 nan 8.150 nan 0.000 0.486 275 I N 2.182 122.874 120.570 0.204 0.000 2.441 275 I HA 0.372 4.541 4.170 -0.001 0.000 0.287 275 I C 0.955 177.201 176.117 0.217 0.000 1.049 275 I CA -0.255 61.132 61.300 0.146 0.000 1.381 275 I CB 0.728 38.653 38.000 -0.126 0.000 1.409 275 I HN 0.605 nan 8.210 nan 0.000 0.523 276 G N 6.977 115.904 108.800 0.211 0.000 2.422 276 G HA2 0.581 4.541 3.960 -0.001 0.000 0.317 276 G HA3 0.581 4.541 3.960 -0.001 0.000 0.317 276 G C -1.164 173.921 174.900 0.308 0.000 1.210 276 G CA -0.335 44.866 45.100 0.168 0.000 0.930 276 G HN 0.603 nan 8.290 nan 0.000 0.468 277 Y N 0.284 120.699 120.300 0.192 0.000 2.576 277 Y HA 0.742 5.292 4.550 -0.001 0.000 0.346 277 Y C -0.760 175.264 175.900 0.206 0.000 1.018 277 Y CA -1.725 56.543 58.100 0.281 0.000 1.050 277 Y CB 1.653 40.372 38.460 0.431 0.000 1.280 277 Y HN 0.288 nan 8.280 nan 0.000 0.474 278 V N 3.565 123.664 119.914 0.309 0.000 2.432 278 V HA 0.313 4.432 4.120 -0.001 0.000 0.275 278 V C 0.381 176.649 176.094 0.290 0.000 1.043 278 V CA -0.260 62.148 62.300 0.181 0.000 0.925 278 V CB 0.832 32.760 31.823 0.175 0.000 0.985 278 V HN 1.003 nan 8.190 nan 0.000 0.466 279 S N 3.965 119.780 115.700 0.192 0.000 2.641 279 S HA 0.179 4.649 4.470 -0.001 0.000 0.261 279 S C 1.441 176.164 174.600 0.205 0.000 1.257 279 S CA 0.163 58.536 58.200 0.287 0.000 0.983 279 S CB 0.977 64.303 63.200 0.209 0.000 0.990 279 S HN 0.599 nan 8.310 nan 0.000 0.572 280 S N 1.031 116.843 115.700 0.187 0.000 2.365 280 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 280 S C 1.351 176.006 174.600 0.091 0.000 1.039 280 S CA 1.807 60.077 58.200 0.117 0.000 1.033 280 S CB -0.878 62.378 63.200 0.094 0.000 0.887 280 S HN 0.785 nan 8.310 nan 0.000 0.447 281 D N 0.137 120.590 120.400 0.089 0.000 2.263 281 D HA 0.069 4.709 4.640 -0.001 0.000 0.208 281 D C 1.617 177.951 176.300 0.055 0.000 0.971 281 D CA 1.148 55.186 54.000 0.063 0.000 0.867 281 D CB -0.435 40.399 40.800 0.058 0.000 0.929 281 D HN 0.557 nan 8.370 nan 0.000 0.492 282 G N -0.117 108.723 108.800 0.067 0.000 2.176 282 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 282 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 282 G C 0.297 175.219 174.900 0.037 0.000 0.986 282 G CA 0.380 45.513 45.100 0.055 0.000 0.643 282 G HN 0.431 nan 8.290 nan 0.000 0.522 283 S N 0.303 116.021 115.700 0.030 0.000 2.548 283 S HA 0.663 5.133 4.470 -0.001 0.000 0.277 283 S C 0.408 174.982 174.600 -0.043 0.000 1.315 283 S CA -0.576 57.624 58.200 0.000 0.000 1.050 283 S CB 1.754 64.955 63.200 0.003 0.000 0.918 283 S HN 0.456 nan 8.310 nan 0.000 0.497 284 I N 3.133 123.667 120.570 -0.060 0.000 2.337 284 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 284 I C -0.242 175.761 176.117 -0.190 0.000 1.046 284 I CA -0.203 61.027 61.300 -0.117 0.000 1.324 284 I CB 0.256 38.206 38.000 -0.083 0.000 1.409 284 I HN 0.439 nan 8.210 nan 0.000 0.494 285 L N 6.910 127.900 121.223 -0.389 0.000 2.342 285 L HA 0.510 4.850 4.340 -0.001 0.000 0.271 285 L C -0.437 176.218 176.870 -0.358 0.000 1.008 285 L CA -0.716 53.870 54.840 -0.424 0.000 0.818 285 L CB 1.907 43.565 42.059 -0.668 0.000 1.296 285 L HN 0.557 nan 8.230 nan 0.000 0.427 286 Q N 1.215 120.957 119.800 -0.097 0.000 2.353 286 Q HA 0.522 4.862 4.340 -0.001 0.000 0.268 286 Q C -0.970 175.134 176.000 0.173 0.000 1.045 286 Q CA -0.518 55.316 55.803 0.052 0.000 0.811 286 Q CB 3.087 31.834 28.738 0.015 0.000 1.305 286 Q HN 0.512 nan 8.270 nan 0.000 0.447 287 T N 1.940 116.640 114.554 0.242 0.000 2.912 287 T HA 0.596 4.946 4.350 -0.001 0.000 0.299 287 T C -1.139 173.671 174.700 0.183 0.000 1.052 287 T CA -0.487 61.744 62.100 0.218 0.000 0.996 287 T CB 0.765 69.787 68.868 0.256 0.000 1.070 287 T HN 0.449 nan 8.240 nan 0.000 0.465 288 I N 6.848 127.504 120.570 0.144 0.000 2.312 288 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 288 I C -1.810 174.367 176.117 0.100 0.000 1.008 288 I CA -2.070 59.308 61.300 0.130 0.000 1.226 288 I CB 1.830 39.896 38.000 0.109 0.000 1.371 288 I HN 0.475 nan 8.210 nan 0.000 0.468 289 P HA 0.500 nan 4.420 nan 0.000 0.286 289 P C -1.223 176.114 177.300 0.061 0.000 1.261 289 P CA -0.444 62.697 63.100 0.068 0.000 0.821 289 P CB 1.949 33.684 31.700 0.058 0.000 1.013 290 A N 2.024 124.866 122.820 0.037 0.000 2.414 290 A HA 0.501 4.820 4.320 -0.001 0.000 0.306 290 A C -0.404 177.191 177.584 0.017 0.000 1.054 290 A CA -0.615 51.439 52.037 0.028 0.000 0.724 290 A CB 1.053 20.065 19.000 0.021 0.000 1.267 290 A HN 0.671 nan 8.150 nan 0.000 0.418 291 N N 1.979 120.688 118.700 0.015 0.000 2.733 291 N HA 0.187 4.926 4.740 -0.001 0.000 0.271 291 N C -1.027 174.494 175.510 0.019 0.000 1.720 291 N CA -0.056 53.005 53.050 0.019 0.000 0.803 291 N CB 0.343 38.835 38.487 0.008 0.000 1.208 291 N HN 0.674 nan 8.380 nan 0.000 0.498 292 K N 0.741 121.154 120.400 0.021 0.000 2.139 292 K HA 0.554 4.874 4.320 -0.001 0.000 0.243 292 K C -2.469 174.140 176.600 0.015 0.000 0.983 292 K CA -1.666 54.628 56.287 0.012 0.000 0.890 292 K CB 0.952 33.450 32.500 -0.004 0.000 1.090 292 K HN 0.158 nan 8.250 nan 0.000 0.445 293 P HA -0.032 nan 4.420 nan 0.000 0.270 293 P C 0.383 177.636 177.300 -0.079 0.000 1.223 293 P CA -0.306 62.792 63.100 -0.003 0.000 0.785 293 P CB 0.452 32.160 31.700 0.013 0.000 0.923 294 L N 2.379 123.505 121.223 -0.161 0.000 2.141 294 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 294 L C 2.131 178.789 176.870 -0.352 0.000 1.094 294 L CA 2.223 56.809 54.840 -0.422 0.000 0.763 294 L CB -1.432 40.148 42.059 -0.799 0.000 0.908 294 L HN 0.436 nan 8.230 nan 0.000 0.437 295 S N -1.429 114.148 115.700 -0.206 0.000 2.370 295 S HA -0.320 4.150 4.470 -0.001 0.000 0.226 295 S C 2.010 176.545 174.600 -0.110 0.000 1.033 295 S CA 1.448 59.563 58.200 -0.140 0.000 1.011 295 S CB -0.775 62.391 63.200 -0.058 0.000 0.852 295 S HN 0.682 nan 8.310 nan 0.000 0.457 296 Q N 0.553 120.304 119.800 -0.082 0.000 2.124 296 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 296 Q C 2.181 178.136 176.000 -0.075 0.000 0.977 296 Q CA 1.711 57.479 55.803 -0.059 0.000 0.850 296 Q CB -0.282 28.436 28.738 -0.033 0.000 0.901 296 Q HN 0.560 nan 8.270 nan 0.000 0.429 297 V N 0.930 120.777 119.914 -0.112 0.000 2.343 297 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 297 V C 2.247 178.306 176.094 -0.060 0.000 1.051 297 V CA 1.542 63.787 62.300 -0.093 0.000 1.036 297 V CB -0.453 31.276 31.823 -0.156 0.000 0.654 297 V HN 0.383 nan 8.190 nan 0.000 0.451 298 L N -1.085 120.039 121.223 -0.165 0.000 2.109 298 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 298 L C 2.394 179.230 176.870 -0.057 0.000 1.086 298 L CA 1.126 55.886 54.840 -0.133 0.000 0.760 298 L CB -0.478 41.425 42.059 -0.259 0.000 0.910 298 L HN 0.275 nan 8.230 nan 0.000 0.437 299 L N -0.196 120.985 121.223 -0.069 0.000 2.012 299 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 299 L C 2.591 179.423 176.870 -0.064 0.000 1.073 299 L CA 1.525 56.331 54.840 -0.056 0.000 0.748 299 L CB -0.399 41.632 42.059 -0.046 0.000 0.891 299 L HN 0.304 nan 8.230 nan 0.000 0.431 300 E N -0.416 119.747 120.200 -0.062 0.000 2.072 300 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 300 E C 2.165 178.693 176.600 -0.120 0.000 0.985 300 E CA 0.992 57.347 56.400 -0.074 0.000 0.801 300 E CB -0.290 29.373 29.700 -0.062 0.000 0.750 300 E HN 0.563 nan 8.360 nan 0.000 0.452 301 G N 1.206 109.909 108.800 -0.162 0.000 2.408 301 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.217 301 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.217 301 G C 1.448 176.146 174.900 -0.336 0.000 1.150 301 G CA 0.840 45.659 45.100 -0.468 0.000 0.776 301 G HN 0.220 nan 8.290 nan 0.000 0.542 302 Q N 0.320 120.015 119.800 -0.174 0.000 1.967 302 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 302 Q C 2.618 178.515 176.000 -0.171 0.000 0.985 302 Q CA 2.097 57.803 55.803 -0.162 0.000 0.839 302 Q CB -0.204 28.473 28.738 -0.102 0.000 0.906 302 Q HN 0.273 nan 8.270 nan 0.000 0.423 303 K N 0.571 120.891 120.400 -0.132 0.000 2.360 303 K HA -0.118 4.201 4.320 -0.001 0.000 0.201 303 K C 0.814 177.325 176.600 -0.149 0.000 1.046 303 K CA 1.444 57.660 56.287 -0.118 0.000 0.940 303 K CB -0.316 32.134 32.500 -0.083 0.000 0.748 303 K HN 0.531 nan 8.250 nan 0.000 0.465 304 D N -1.881 118.405 120.400 -0.191 0.000 2.398 304 D HA 0.193 4.832 4.640 -0.001 0.000 0.210 304 D C 1.172 177.120 176.300 -0.586 0.000 1.094 304 D CA 0.758 54.599 54.000 -0.265 0.000 0.839 304 D CB 0.827 41.596 40.800 -0.051 0.000 0.963 304 D HN 0.385 nan 8.370 nan 0.000 0.506 305 G N 0.538 109.056 108.800 -0.470 0.000 2.176 305 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.253 305 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.253 305 G C 0.806 175.393 174.900 -0.521 0.000 0.979 305 G CA 0.190 45.001 45.100 -0.481 0.000 0.641 305 G HN 0.294 nan 8.290 nan 0.000 0.530 306 F N -0.373 119.347 119.950 -0.384 0.000 2.219 306 F HA 0.350 4.877 4.527 -0.001 0.000 0.294 306 F C 1.124 176.718 175.800 -0.344 0.000 1.086 306 F CA 0.456 58.153 58.000 -0.505 0.000 1.330 306 F CB -0.001 38.400 39.000 -1.000 0.000 1.047 306 F HN 0.184 nan 8.300 nan 0.000 0.495 307 Y N 0.833 120.993 120.300 -0.233 0.000 2.854 307 Y HA 0.428 4.977 4.550 -0.001 0.000 0.330 307 Y C 0.487 176.117 175.900 -0.450 0.000 1.037 307 Y CA -1.299 56.447 58.100 -0.591 0.000 1.263 307 Y CB -0.054 37.790 38.460 -1.027 0.000 1.120 307 Y HN -0.031 nan 8.280 nan 0.000 0.532 308 L N 0.690 121.890 121.223 -0.037 0.000 2.624 308 L HA 0.236 4.575 4.340 -0.001 0.000 0.222 308 L C -0.640 176.058 176.870 -0.286 0.000 1.046 308 L CA 0.258 54.903 54.840 -0.324 0.000 0.872 308 L CB 0.577 42.145 42.059 -0.817 0.000 1.190 308 L HN 0.284 nan 8.230 nan 0.000 0.487 309 Y N 0.386 120.943 120.300 0.428 0.000 2.646 309 Y HA 0.395 4.944 4.550 -0.001 0.000 0.334 309 Y C -2.498 173.443 175.900 0.068 0.000 1.004 309 Y CA -3.485 54.751 58.100 0.225 0.000 1.301 309 Y CB 0.235 38.784 38.460 0.148 0.000 1.093 309 Y HN -0.162 nan 8.280 nan 0.000 0.530 310 P HA -0.010 nan 4.420 nan 0.000 0.263 310 P C 0.391 177.614 177.300 -0.129 0.000 1.195 310 P CA 0.690 63.586 63.100 -0.340 0.000 0.762 310 P CB 0.611 32.201 31.700 -0.183 0.000 0.799 311 D N 3.487 123.788 120.400 -0.166 0.000 3.039 311 D HA -0.203 4.437 4.640 -0.001 0.000 0.222 311 D C 1.023 177.318 176.300 -0.008 0.000 1.179 311 D CA 2.146 56.101 54.000 -0.075 0.000 0.880 311 D CB -1.540 39.221 40.800 -0.066 0.000 1.115 311 D HN 0.760 nan 8.370 nan 0.000 0.416 312 G N -1.126 107.701 108.800 0.044 0.000 2.148 312 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.254 312 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.254 312 G C 0.358 175.287 174.900 0.048 0.000 0.981 312 G CA 0.892 46.033 45.100 0.068 0.000 0.670 312 G HN 0.550 nan 8.290 nan 0.000 0.528 313 K N -0.713 119.739 120.400 0.087 0.000 2.185 313 K HA 0.735 5.055 4.320 -0.001 0.000 0.240 313 K C 1.504 178.220 176.600 0.193 0.000 0.983 313 K CA 0.114 56.454 56.287 0.088 0.000 0.873 313 K CB 1.003 33.542 32.500 0.065 0.000 1.118 313 K HN -0.005 nan 8.250 nan 0.000 0.441 314 T N -0.850 113.810 114.554 0.178 0.000 3.009 314 T HA -0.074 4.275 4.350 -0.001 0.000 0.258 314 T C 0.139 174.983 174.700 0.239 0.000 1.063 314 T CA 0.693 62.952 62.100 0.264 0.000 1.139 314 T CB -0.330 68.636 68.868 0.163 0.000 0.890 314 T HN 0.535 nan 8.240 nan 0.000 0.471 315 H N 2.645 121.766 119.070 0.086 0.000 3.160 315 H HA 0.333 4.889 4.556 -0.001 0.000 0.257 315 H C -0.329 175.011 175.328 0.021 0.000 1.140 315 H CA -0.550 55.521 56.048 0.038 0.000 1.492 315 H CB -0.560 29.202 29.762 -0.000 0.000 1.529 315 H HN -0.036 nan 8.280 nan 0.000 0.490 316 N N 6.522 125.057 118.700 -0.275 0.000 2.527 316 N HA 0.252 4.992 4.740 -0.001 0.000 0.236 316 N C -2.658 172.625 175.510 -0.378 0.000 0.999 316 N CA -2.031 50.863 53.050 -0.260 0.000 0.935 316 N CB 0.635 39.105 38.487 -0.029 0.000 1.132 316 N HN 0.434 nan 8.380 nan 0.000 0.511 317 P HA -0.075 nan 4.420 nan 0.000 0.261 317 P C -0.727 176.511 177.300 -0.103 0.000 1.165 317 P CA 0.200 63.106 63.100 -0.324 0.000 0.759 317 P CB 0.354 31.886 31.700 -0.280 0.000 0.772 318 D N 2.582 122.951 120.400 -0.052 0.000 2.358 318 D HA 0.049 4.689 4.640 -0.001 0.000 0.258 318 D C 0.335 176.637 176.300 0.003 0.000 1.223 318 D CA 0.161 54.152 54.000 -0.015 0.000 0.886 318 D CB 0.125 40.923 40.800 -0.003 0.000 1.120 318 D HN 0.262 nan 8.370 nan 0.000 0.482 319 L N 3.449 124.677 121.223 0.009 0.000 2.910 319 L HA 0.110 4.449 4.340 -0.001 0.000 0.252 319 L C 1.779 178.652 176.870 0.004 0.000 1.195 319 L CA -0.164 54.684 54.840 0.014 0.000 1.003 319 L CB 0.049 42.119 42.059 0.018 0.000 1.328 319 L HN 0.468 nan 8.230 nan 0.000 0.540 320 T N -0.506 114.048 114.554 0.000 0.000 2.665 320 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 320 T C 1.787 176.489 174.700 0.003 0.000 1.035 320 T CA 1.420 63.518 62.100 -0.003 0.000 1.151 320 T CB 0.048 68.913 68.868 -0.006 0.000 0.862 320 T HN 0.254 nan 8.240 nan 0.000 0.438 321 E N 0.575 120.779 120.200 0.005 0.000 2.072 321 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 321 E C 2.227 178.841 176.600 0.023 0.000 0.985 321 E CA 0.649 57.054 56.400 0.008 0.000 0.801 321 E CB -0.421 29.284 29.700 0.007 0.000 0.750 321 E HN 0.272 nan 8.360 nan 0.000 0.452 322 L N 0.569 121.807 121.223 0.026 0.000 2.012 322 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 322 L C 2.213 179.110 176.870 0.045 0.000 1.073 322 L CA 2.348 57.211 54.840 0.039 0.000 0.748 322 L CB -1.064 41.012 42.059 0.028 0.000 0.891 322 L HN 0.145 nan 8.230 nan 0.000 0.431 323 G N -1.268 107.546 108.800 0.024 0.000 2.440 323 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 323 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 323 G C 1.586 176.510 174.900 0.039 0.000 1.154 323 G CA 0.898 46.010 45.100 0.020 0.000 0.767 323 G HN 0.640 nan 8.290 nan 0.000 0.552 324 A N 0.661 123.501 122.820 0.034 0.000 1.873 324 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 324 A C 2.145 179.772 177.584 0.071 0.000 1.186 324 A CA 1.973 54.033 52.037 0.038 0.000 0.616 324 A CB -0.515 18.491 19.000 0.011 0.000 0.823 324 A HN 0.466 nan 8.150 nan 0.000 0.442 325 E N -0.016 120.232 120.200 0.080 0.000 2.085 325 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 325 E C 1.655 178.429 176.600 0.290 0.000 0.994 325 E CA 1.536 58.032 56.400 0.160 0.000 0.801 325 E CB -0.129 29.677 29.700 0.176 0.000 0.743 325 E HN 0.558 nan 8.360 nan 0.000 0.453 326 N N 0.317 119.142 118.700 0.208 0.000 2.188 326 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 326 N C 1.862 177.482 175.510 0.183 0.000 1.018 326 N CA 0.728 53.906 53.050 0.213 0.000 0.858 326 N CB -0.166 38.394 38.487 0.122 0.000 0.989 326 N HN 0.249 nan 8.380 nan 0.000 0.426 327 L N -0.610 120.688 121.223 0.126 0.000 2.093 327 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 327 L C 2.132 179.044 176.870 0.070 0.000 1.085 327 L CA 1.001 55.891 54.840 0.083 0.000 0.755 327 L CB -0.487 41.605 42.059 0.055 0.000 0.904 327 L HN 0.161 nan 8.230 nan 0.000 0.435 328 Y N -0.250 120.009 120.300 -0.069 0.000 2.256 328 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 328 Y C 2.055 177.771 175.900 -0.306 0.000 1.155 328 Y CA 1.703 59.665 58.100 -0.229 0.000 1.203 328 Y CB -0.014 38.228 38.460 -0.363 0.000 0.980 328 Y HN -0.000 nan 8.280 nan 0.000 0.530 329 F N -0.787 119.246 119.950 0.139 0.000 2.500 329 F HA 0.125 4.652 4.527 -0.000 0.000 0.285 329 F C 1.417 177.253 175.800 0.060 0.000 1.088 329 F CA 0.400 58.458 58.000 0.096 0.000 1.432 329 F CB -0.919 38.182 39.000 0.168 0.000 1.131 329 F HN -0.133 nan 8.300 nan 0.000 0.582 330 Q N 0.000 119.944 119.800 0.240 0.000 2.315 330 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 330 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 330 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481