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_B 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 -0.039 0.000 0.893 10 R CA 0.000 56.109 56.100 0.015 0.000 0.921 10 R CB 0.000 30.302 30.300 0.004 0.000 0.687 11 Q N -0.200 119.562 119.800 -0.063 0.000 2.024 11 Q HA 0.168 4.505 4.340 -0.006 0.000 0.227 11 Q C 0.456 176.200 176.000 -0.426 0.000 0.720 11 Q CA 0.437 56.062 55.803 -0.298 0.000 0.884 11 Q CB 1.064 29.525 28.738 -0.462 0.000 1.212 11 Q HN 0.777 nan 8.270 nan 0.000 0.450 12 W N 0.908 122.206 121.300 -0.004 0.000 2.871 12 W HA 0.278 4.935 4.660 -0.006 0.000 0.340 12 W C 1.745 178.264 176.519 -0.000 0.000 1.058 12 W CA -0.267 57.077 57.345 -0.002 0.000 1.633 12 W CB 0.989 30.449 29.460 -0.000 0.000 1.067 12 W HN 0.018 nan 8.180 nan 0.000 0.554 13 E N 1.153 121.458 120.200 0.175 0.000 2.031 13 E HA -0.246 4.101 4.350 -0.006 0.000 0.193 13 E C 1.716 178.367 176.600 0.086 0.000 0.994 13 E CA 1.496 57.965 56.400 0.115 0.000 0.800 13 E CB -0.174 29.568 29.700 0.070 0.000 0.752 13 E HN 0.450 nan 8.360 nan 0.000 0.447 14 E N 0.449 120.678 120.200 0.048 0.000 2.085 14 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 14 E C 2.019 178.645 176.600 0.044 0.000 0.994 14 E CA 1.064 57.479 56.400 0.026 0.000 0.801 14 E CB -0.056 29.637 29.700 -0.012 0.000 0.743 14 E HN 0.181 nan 8.360 nan 0.000 0.453 15 A N 1.394 124.254 122.820 0.066 0.000 1.917 15 A HA -0.234 4.082 4.320 -0.006 0.000 0.219 15 A C 2.174 179.840 177.584 0.137 0.000 1.182 15 A CA 1.685 53.791 52.037 0.116 0.000 0.633 15 A CB -0.532 18.600 19.000 0.219 0.000 0.819 15 A HN 0.206 nan 8.150 nan 0.000 0.448 16 R N -0.789 119.800 120.500 0.149 0.000 2.066 16 R HA -0.060 4.276 4.340 -0.006 0.000 0.232 16 R C 2.587 178.932 176.300 0.074 0.000 1.131 16 R CA 1.156 57.320 56.100 0.108 0.000 0.955 16 R CB -0.562 29.796 30.300 0.098 0.000 0.851 16 R HN 0.524 nan 8.270 nan 0.000 0.432 17 A N 1.621 124.479 122.820 0.065 0.000 1.873 17 A HA -0.190 4.127 4.320 -0.006 0.000 0.218 17 A C 2.243 179.858 177.584 0.051 0.000 1.193 17 A CA 1.430 53.497 52.037 0.049 0.000 0.629 17 A CB -0.777 18.247 19.000 0.040 0.000 0.826 17 A HN 0.195 nan 8.150 nan 0.000 0.447 18 L N -0.698 120.554 121.223 0.048 0.000 2.079 18 L HA -0.160 4.176 4.340 -0.006 0.000 0.210 18 L C 2.788 179.692 176.870 0.057 0.000 1.081 18 L CA 1.144 56.010 54.840 0.045 0.000 0.752 18 L CB -0.664 41.411 42.059 0.026 0.000 0.896 18 L HN 0.522 nan 8.230 nan 0.000 0.433 19 G N -0.744 108.094 108.800 0.064 0.000 2.408 19 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.217 19 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.217 19 G C 1.737 176.670 174.900 0.055 0.000 1.150 19 G CA 0.428 45.566 45.100 0.063 0.000 0.776 19 G HN 0.232 nan 8.290 nan 0.000 0.542 20 R N 0.646 121.176 120.500 0.052 0.000 2.073 20 R HA -0.011 4.325 4.340 -0.006 0.000 0.234 20 R C 2.832 179.162 176.300 0.049 0.000 1.134 20 R CA 1.557 57.684 56.100 0.045 0.000 0.952 20 R CB -0.480 29.844 30.300 0.040 0.000 0.850 20 R HN 0.257 nan 8.270 nan 0.000 0.433 21 A N 0.510 123.365 122.820 0.058 0.000 1.883 21 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 21 A C 2.338 179.969 177.584 0.078 0.000 1.186 21 A CA 1.849 53.929 52.037 0.072 0.000 0.624 21 A CB -0.751 18.302 19.000 0.088 0.000 0.822 21 A HN 0.244 nan 8.150 nan 0.000 0.444 22 V N 0.032 119.989 119.914 0.072 0.000 2.295 22 V HA -0.286 3.830 4.120 -0.006 0.000 0.246 22 V C 2.653 178.782 176.094 0.058 0.000 1.049 22 V CA 2.289 64.630 62.300 0.069 0.000 1.024 22 V CB -0.850 31.010 31.823 0.062 0.000 0.648 22 V HN 0.520 nan 8.190 nan 0.000 0.447 23 R N -0.717 119.812 120.500 0.049 0.000 2.105 23 R HA -0.191 4.145 4.340 -0.006 0.000 0.239 23 R C 2.330 178.654 176.300 0.039 0.000 1.135 23 R CA 2.028 58.152 56.100 0.039 0.000 0.967 23 R CB -0.394 29.927 30.300 0.034 0.000 0.861 23 R HN 0.510 nan 8.270 nan 0.000 0.442 24 M N 0.435 120.063 119.600 0.047 0.000 2.132 24 M HA -0.156 4.320 4.480 -0.006 0.000 0.263 24 M C 1.646 177.978 176.300 0.053 0.000 1.065 24 M CA 1.461 56.790 55.300 0.048 0.000 1.122 24 M CB 0.044 32.678 32.600 0.056 0.000 1.365 24 M HN 0.040 nan 8.290 nan 0.000 0.411 25 L N 0.917 122.183 121.223 0.072 0.000 2.013 25 L HA -0.258 4.079 4.340 -0.006 0.000 0.212 25 L C 2.438 179.330 176.870 0.037 0.000 1.073 25 L CA 1.964 56.847 54.840 0.072 0.000 0.753 25 L CB -1.332 40.788 42.059 0.101 0.000 0.890 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 Q N -1.333 118.488 119.800 0.035 0.000 2.181 26 Q HA -0.222 4.114 4.340 -0.006 0.000 0.205 26 Q C 2.395 178.402 176.000 0.012 0.000 0.980 26 Q CA 1.439 57.255 55.803 0.021 0.000 0.862 26 Q CB -0.132 28.620 28.738 0.023 0.000 0.905 26 Q HN 0.400 nan 8.270 nan 0.000 0.429 27 R N -0.131 120.378 120.500 0.015 0.000 2.127 27 R HA -0.052 4.284 4.340 -0.006 0.000 0.217 27 R C 1.990 178.291 176.300 0.001 0.000 1.074 27 R CA 0.366 56.472 56.100 0.009 0.000 0.991 27 R CB 0.065 30.373 30.300 0.014 0.000 0.895 27 R HN 0.138 nan 8.270 nan 0.000 0.450 28 L N 1.133 122.355 121.223 -0.002 0.000 2.109 28 L HA -0.058 4.278 4.340 -0.006 0.000 0.207 28 L C 1.996 178.841 176.870 -0.041 0.000 1.086 28 L CA 1.707 56.533 54.840 -0.024 0.000 0.760 28 L CB -0.339 41.701 42.059 -0.033 0.000 0.910 28 L HN 0.163 nan 8.230 nan 0.000 0.437 29 E N -0.454 119.726 120.200 -0.033 0.000 2.171 29 E HA -0.273 4.074 4.350 -0.006 0.000 0.197 29 E C 1.857 178.442 176.600 -0.025 0.000 0.997 29 E CA 1.591 57.970 56.400 -0.035 0.000 0.810 29 E CB 0.011 29.698 29.700 -0.021 0.000 0.738 29 E HN 0.628 nan 8.360 nan 0.000 0.467 30 E N 0.112 120.303 120.200 -0.016 0.000 2.072 30 E HA -0.198 4.149 4.350 -0.006 0.000 0.191 30 E C 2.212 178.805 176.600 -0.011 0.000 0.985 30 E CA 0.915 57.308 56.400 -0.011 0.000 0.801 30 E CB -0.065 29.631 29.700 -0.005 0.000 0.750 30 E HN 0.378 nan 8.360 nan 0.000 0.452 31 Q N -0.203 119.589 119.800 -0.013 0.000 2.291 31 Q HA -0.094 4.242 4.340 -0.006 0.000 0.206 31 Q C 1.130 177.126 176.000 -0.008 0.000 0.976 31 Q CA 0.615 56.412 55.803 -0.010 0.000 0.875 31 Q CB 0.013 28.742 28.738 -0.015 0.000 0.927 31 Q HN 0.279 nan 8.270 nan 0.000 0.450 32 C N 0.834 120.123 119.300 -0.019 0.000 2.389 32 C HA 0.189 4.646 4.460 -0.006 0.000 0.416 32 C C 1.923 176.911 174.990 -0.003 0.000 1.304 32 C CA -0.289 58.723 59.018 -0.010 0.000 1.675 32 C CB -1.719 25.999 27.740 -0.036 0.000 1.989 32 C HN 0.437 nan 8.230 nan 0.000 0.591 33 V N -0.257 119.658 119.914 0.002 0.000 3.217 33 V HA -0.024 4.093 4.120 -0.006 0.000 0.264 33 V C 1.244 177.333 176.094 -0.009 0.000 1.135 33 V CA 1.553 63.849 62.300 -0.005 0.000 1.142 33 V CB -0.176 31.645 31.823 -0.003 0.000 0.754 33 V HN 0.580 nan 8.190 nan 0.000 0.484 34 D N 0.089 120.493 120.400 0.007 0.000 2.383 34 D HA 0.121 4.758 4.640 -0.006 0.000 0.252 34 D C -1.484 174.762 176.300 -0.089 0.000 1.166 34 D CA -1.414 52.575 54.000 -0.018 0.000 0.879 34 D CB 2.058 42.890 40.800 0.053 0.000 1.164 34 D HN 0.181 nan 8.370 nan 0.000 0.462 35 P HA -0.115 nan 4.420 nan 0.000 0.216 35 P C 1.022 178.185 177.300 -0.229 0.000 1.153 35 P CA 1.081 64.095 63.100 -0.142 0.000 0.858 35 P CB 0.173 31.798 31.700 -0.125 0.000 0.789 36 R N -1.094 119.149 120.500 -0.429 0.000 2.355 36 R HA -0.021 4.315 4.340 -0.006 0.000 0.219 36 R C 0.540 176.525 176.300 -0.525 0.000 1.107 36 R CA 0.373 56.056 56.100 -0.694 0.000 1.021 36 R CB -0.789 28.594 30.300 -1.528 0.000 0.852 36 R HN 0.270 nan 8.270 nan 0.000 0.475 37 L N -0.215 120.856 121.223 -0.253 0.000 2.275 37 L HA 0.120 4.457 4.340 -0.006 0.000 0.288 37 L C 1.029 177.877 176.870 -0.036 0.000 1.046 37 L CA -0.094 54.738 54.840 -0.014 0.000 0.805 37 L CB 1.812 43.925 42.059 0.090 0.000 1.193 37 L HN -0.038 nan 8.230 nan 0.000 0.426 38 S N 2.616 118.308 115.700 -0.012 0.000 2.691 38 S HA 0.168 4.634 4.470 -0.006 0.000 0.241 38 S C 0.963 175.571 174.600 0.014 0.000 1.077 38 S CA 0.773 58.990 58.200 0.029 0.000 0.900 38 S CB 0.477 63.701 63.200 0.041 0.000 0.805 38 S HN 0.481 nan 8.310 nan 0.000 0.529 39 V N 1.397 121.306 119.914 -0.008 0.000 3.319 39 V HA 0.538 4.655 4.120 -0.006 0.000 0.317 39 V C 0.542 176.625 176.094 -0.020 0.000 1.411 39 V CA 0.084 62.373 62.300 -0.017 0.000 1.112 39 V CB 0.279 32.083 31.823 -0.032 0.000 1.031 39 V HN 0.306 nan 8.190 nan 0.000 0.448 40 S N 1.159 116.854 115.700 -0.009 0.000 2.565 40 S HA 0.550 5.016 4.470 -0.006 0.000 0.274 40 S C -2.617 171.975 174.600 -0.014 0.000 1.309 40 S CA -1.151 57.032 58.200 -0.029 0.000 1.043 40 S CB 1.074 64.263 63.200 -0.017 0.000 0.939 40 S HN 0.343 nan 8.310 nan 0.000 0.504 41 P HA 0.184 nan 4.420 nan 0.000 0.264 41 P C -2.450 174.867 177.300 0.027 0.000 1.193 41 P CA -0.830 62.263 63.100 -0.012 0.000 0.763 41 P CB -0.029 31.654 31.700 -0.029 0.000 0.810 42 P HA 0.138 nan 4.420 nan 0.000 0.286 42 P C -0.829 176.484 177.300 0.021 0.000 1.269 42 P CA -0.182 62.934 63.100 0.026 0.000 0.787 42 P CB 0.991 32.711 31.700 0.033 0.000 0.920 43 S N 3.095 118.796 115.700 0.002 0.000 2.596 43 S HA 0.284 4.750 4.470 -0.006 0.000 0.318 43 S C 1.120 175.701 174.600 -0.032 0.000 1.097 43 S CA -0.776 57.419 58.200 -0.009 0.000 1.080 43 S CB 0.227 63.417 63.200 -0.017 0.000 0.991 43 S HN 0.319 nan 8.310 nan 0.000 0.471 44 L N 4.138 125.327 121.223 -0.056 0.000 2.450 44 L HA 0.024 4.360 4.340 -0.006 0.000 0.224 44 L C 2.561 179.367 176.870 -0.107 0.000 1.149 44 L CA 0.839 55.600 54.840 -0.130 0.000 0.816 44 L CB -0.227 41.706 42.059 -0.211 0.000 0.932 44 L HN 0.678 nan 8.230 nan 0.000 0.449 45 R N -0.335 120.126 120.500 -0.066 0.000 2.156 45 R HA -0.074 4.262 4.340 -0.006 0.000 0.207 45 R C 1.648 177.918 176.300 -0.049 0.000 1.040 45 R CA 0.777 56.844 56.100 -0.055 0.000 1.013 45 R CB 0.210 30.486 30.300 -0.040 0.000 0.931 45 R HN 0.254 nan 8.270 nan 0.000 0.465 46 D N 0.749 121.118 120.400 -0.051 0.000 2.123 46 D HA -0.125 4.511 4.640 -0.006 0.000 0.200 46 D C 1.938 178.195 176.300 -0.072 0.000 0.976 46 D CA 1.015 54.980 54.000 -0.058 0.000 0.831 46 D CB -0.098 40.665 40.800 -0.061 0.000 0.974 46 D HN 0.240 nan 8.370 nan 0.000 0.469 47 L N 0.362 121.545 121.223 -0.067 0.000 2.093 47 L HA -0.097 4.239 4.340 -0.006 0.000 0.208 47 L C 2.549 179.416 176.870 -0.005 0.000 1.085 47 L CA 0.542 55.349 54.840 -0.056 0.000 0.755 47 L CB -0.321 41.749 42.059 0.018 0.000 0.904 47 L HN 0.002 nan 8.230 nan 0.000 0.435 48 L N -0.025 121.185 121.223 -0.021 0.000 1.994 48 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 48 L C -0.153 176.738 176.870 0.035 0.000 1.071 48 L CA 1.472 56.318 54.840 0.011 0.000 0.745 48 L CB -1.866 40.162 42.059 -0.052 0.000 0.892 48 L HN 0.241 nan 8.230 nan 0.000 0.431 49 P HA -0.158 nan 4.420 nan 0.000 0.222 49 P C 1.404 178.719 177.300 0.025 0.000 1.153 49 P CA 1.237 64.348 63.100 0.018 0.000 0.798 49 P CB -0.113 31.587 31.700 0.001 0.000 0.796 50 R N 0.163 120.659 120.500 -0.005 0.000 2.081 50 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 50 R C 1.857 178.214 176.300 0.096 0.000 1.131 50 R CA 2.108 58.196 56.100 -0.020 0.000 0.960 50 R CB -0.773 29.408 30.300 -0.200 0.000 0.856 50 R HN 0.074 nan 8.270 nan 0.000 0.436 51 T N 0.198 114.837 114.554 0.142 0.000 2.942 51 T HA 0.058 4.405 4.350 -0.006 0.000 0.265 51 T C 1.738 176.550 174.700 0.186 0.000 1.062 51 T CA 0.880 63.143 62.100 0.272 0.000 1.139 51 T CB -0.048 69.007 68.868 0.311 0.000 0.883 51 T HN 0.420 nan 8.240 nan 0.000 0.468 52 A N 1.514 124.413 122.820 0.131 0.000 1.877 52 A HA -0.158 4.159 4.320 -0.006 0.000 0.216 52 A C 2.306 179.941 177.584 0.086 0.000 1.186 52 A CA 1.804 53.901 52.037 0.100 0.000 0.620 52 A CB -0.698 18.346 19.000 0.073 0.000 0.822 52 A HN 0.383 nan 8.150 nan 0.000 0.443 53 Q N -0.623 119.226 119.800 0.081 0.000 2.046 53 Q HA -0.116 4.221 4.340 -0.006 0.000 0.200 53 Q C 1.854 177.902 176.000 0.079 0.000 0.975 53 Q CA 1.683 57.527 55.803 0.068 0.000 0.836 53 Q CB -0.612 28.162 28.738 0.059 0.000 0.896 53 Q HN 0.467 nan 8.270 nan 0.000 0.428 54 L N -0.202 121.089 121.223 0.113 0.000 2.127 54 L HA -0.118 4.219 4.340 -0.006 0.000 0.211 54 L C 1.942 178.841 176.870 0.048 0.000 1.089 54 L CA 1.617 56.519 54.840 0.103 0.000 0.757 54 L CB -0.570 41.581 42.059 0.154 0.000 0.899 54 L HN 0.366 nan 8.230 nan 0.000 0.434 55 L N -1.211 120.043 121.223 0.051 0.000 2.056 55 L HA -0.176 4.161 4.340 -0.006 0.000 0.207 55 L C 2.731 179.617 176.870 0.026 0.000 1.078 55 L CA 1.110 55.959 54.840 0.015 0.000 0.749 55 L CB -0.448 41.642 42.059 0.050 0.000 0.901 55 L HN 0.200 nan 8.230 nan 0.000 0.433 56 R N -0.173 120.357 120.500 0.050 0.000 2.103 56 R HA -0.177 4.160 4.340 -0.006 0.000 0.242 56 R C 2.205 178.552 176.300 0.078 0.000 1.142 56 R CA 1.342 57.478 56.100 0.060 0.000 0.960 56 R CB -0.305 30.025 30.300 0.049 0.000 0.858 56 R HN 0.382 nan 8.270 nan 0.000 0.439 57 E N 0.319 120.559 120.200 0.066 0.000 2.077 57 E HA -0.133 4.214 4.350 -0.006 0.000 0.193 57 E C 2.224 178.887 176.600 0.105 0.000 0.989 57 E CA 1.000 57.455 56.400 0.091 0.000 0.800 57 E CB -0.339 29.405 29.700 0.074 0.000 0.746 57 E HN 0.146 nan 8.360 nan 0.000 0.452 58 V N 1.977 121.917 119.914 0.044 0.000 2.287 58 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 58 V C 2.517 178.624 176.094 0.020 0.000 1.053 58 V CA 1.933 64.235 62.300 0.004 0.000 1.027 58 V CB -1.003 30.716 31.823 -0.173 0.000 0.646 58 V HN 0.264 nan 8.190 nan 0.000 0.447 59 A N -0.716 122.119 122.820 0.026 0.000 1.892 59 A HA -0.336 3.980 4.320 -0.006 0.000 0.218 59 A C 2.290 179.909 177.584 0.057 0.000 1.188 59 A CA 2.331 54.392 52.037 0.039 0.000 0.631 59 A CB -0.980 18.058 19.000 0.063 0.000 0.822 59 A HN 0.728 nan 8.150 nan 0.000 0.447 60 H N -0.435 118.643 119.070 0.013 0.000 2.326 60 H HA -0.092 4.461 4.556 -0.006 0.000 0.301 60 H C 2.386 177.720 175.328 0.011 0.000 1.081 60 H CA 1.827 57.885 56.048 0.016 0.000 1.334 60 H CB -0.200 29.576 29.762 0.024 0.000 1.385 60 H HN 0.492 nan 8.280 nan 0.000 0.504 61 S N 0.073 115.808 115.700 0.058 0.000 2.442 61 S HA -0.085 4.381 4.470 -0.006 0.000 0.236 61 S C 1.884 176.451 174.600 -0.055 0.000 1.007 61 S CA 0.969 59.175 58.200 0.011 0.000 0.965 61 S CB -0.113 63.145 63.200 0.097 0.000 0.773 61 S HN 0.498 nan 8.310 nan 0.000 0.504 62 R N -0.673 119.791 120.500 -0.061 0.000 2.397 62 R HA 0.337 4.674 4.340 -0.006 0.000 0.241 62 R C 2.296 178.511 176.300 -0.142 0.000 0.914 62 R CA -0.154 55.900 56.100 -0.077 0.000 1.071 62 R CB 0.100 30.375 30.300 -0.041 0.000 1.116 62 R HN 0.253 nan 8.270 nan 0.000 0.524 63 R N 1.744 122.139 120.500 -0.176 0.000 2.080 63 R HA -0.141 4.195 4.340 -0.006 0.000 0.236 63 R C 1.345 177.527 176.300 -0.197 0.000 1.137 63 R CA 1.806 57.780 56.100 -0.210 0.000 0.943 63 R CB -0.024 30.162 30.300 -0.191 0.000 0.846 63 R HN 0.310 nan 8.270 nan 0.000 0.431 64 E N 0.537 120.622 120.200 -0.191 0.000 2.349 64 E HA 0.223 4.569 4.350 -0.006 0.000 0.201 64 E C -0.914 175.622 176.600 -0.106 0.000 1.087 64 E CA -0.229 56.084 56.400 -0.144 0.000 1.128 64 E CB 0.717 30.326 29.700 -0.153 0.000 1.188 64 E HN 0.158 nan 8.360 nan 0.000 0.445 65 A N 0.513 123.269 122.820 -0.107 0.000 2.274 65 A HA 0.540 4.857 4.320 -0.006 0.000 0.309 65 A C 1.105 178.645 177.584 -0.073 0.000 1.226 65 A CA -0.213 51.778 52.037 -0.077 0.000 0.853 65 A CB 1.143 20.101 19.000 -0.069 0.000 1.146 65 A HN 0.322 nan 8.150 nan 0.000 0.518 66 G N 1.763 110.530 108.800 -0.055 0.000 2.744 66 G HA2 0.387 4.343 3.960 -0.006 0.000 0.211 66 G HA3 0.387 4.343 3.960 -0.006 0.000 0.211 66 G C 0.619 175.486 174.900 -0.055 0.000 1.143 66 G CA 0.821 45.890 45.100 -0.052 0.000 0.788 66 G HN 1.138 nan 8.290 nan 0.000 0.534 67 G N -1.602 107.170 108.800 -0.048 0.000 3.015 67 G HA2 0.595 4.551 3.960 -0.006 0.000 0.281 67 G HA3 0.595 4.551 3.960 -0.006 0.000 0.281 67 G C -0.570 174.306 174.900 -0.041 0.000 1.386 67 G CA -0.212 44.860 45.100 -0.046 0.000 0.959 67 G HN 0.404 nan 8.290 nan 0.000 0.522 68 G N -1.836 106.939 108.800 -0.041 0.000 2.417 68 G HA2 0.691 4.647 3.960 -0.006 0.000 0.334 68 G HA3 0.691 4.647 3.960 -0.006 0.000 0.334 68 G C 0.564 175.377 174.900 -0.146 0.000 1.150 68 G CA 0.575 45.676 45.100 0.002 0.000 0.923 68 G HN 1.916 nan 8.290 nan 0.000 0.485 69 G N 1.023 109.603 108.800 -0.366 0.000 2.801 69 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.244 69 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.244 69 G C -1.631 173.133 174.900 -0.228 0.000 1.385 69 G CA -0.142 44.642 45.100 -0.527 0.000 0.894 69 G HN 0.828 nan 8.290 nan 0.000 0.562 70 P HA 0.433 nan 4.420 nan 0.000 0.273 70 P C 0.583 177.839 177.300 -0.074 0.000 1.250 70 P CA 0.654 63.709 63.100 -0.075 0.000 0.793 70 P CB 0.718 32.401 31.700 -0.028 0.000 1.011 71 G N -0.726 108.041 108.800 -0.056 0.000 3.969 71 G HA2 0.394 4.350 3.960 -0.006 0.000 0.291 71 G HA3 0.394 4.350 3.960 -0.006 0.000 0.291 71 G C 0.559 175.442 174.900 -0.028 0.000 1.016 71 G CA 0.054 45.120 45.100 -0.057 0.000 0.819 71 G HN 0.727 nan 8.290 nan 0.000 0.493 72 G N 0.787 109.579 108.800 -0.013 0.000 2.525 72 G HA2 0.505 4.461 3.960 -0.006 0.000 0.276 72 G HA3 0.505 4.461 3.960 -0.006 0.000 0.276 72 G C -2.019 172.889 174.900 0.014 0.000 1.388 72 G CA -0.892 44.207 45.100 -0.001 0.000 1.050 72 G HN 0.130 nan 8.290 nan 0.000 0.520 73 P HA 0.229 nan 4.420 nan 0.000 0.271 73 P C 0.655 177.993 177.300 0.063 0.000 1.216 73 P CA 1.077 64.202 63.100 0.041 0.000 0.776 73 P CB 1.122 32.844 31.700 0.038 0.000 0.881 74 G N 1.244 110.105 108.800 0.102 0.000 2.217 74 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.246 74 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.246 74 G C 0.535 175.545 174.900 0.183 0.000 0.990 74 G CA -0.011 45.185 45.100 0.159 0.000 0.627 74 G HN 0.899 nan 8.290 nan 0.000 0.522 75 G N 0.155 109.016 108.800 0.102 0.000 2.553 75 G HA2 0.555 4.511 3.960 -0.006 0.000 0.278 75 G HA3 0.555 4.511 3.960 -0.006 0.000 0.278 75 G C 1.472 176.338 174.900 -0.057 0.000 1.349 75 G CA 1.023 46.138 45.100 0.025 0.000 1.037 75 G HN 1.231 nan 8.290 nan 0.000 0.508 76 S N -1.089 114.334 115.700 -0.462 0.000 2.382 76 S HA -0.078 4.388 4.470 -0.006 0.000 0.228 76 S C 2.372 176.960 174.600 -0.020 0.000 1.027 76 S CA 1.593 59.486 58.200 -0.512 0.000 0.991 76 S CB -0.764 61.804 63.200 -1.052 0.000 0.823 76 S HN 0.873 nan 8.310 nan 0.000 0.469 77 G N 1.622 110.387 108.800 -0.058 0.000 2.404 77 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.215 77 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.215 77 G C 1.208 176.135 174.900 0.045 0.000 1.174 77 G CA 0.931 46.031 45.100 -0.001 0.000 0.780 77 G HN 0.548 nan 8.290 nan 0.000 0.537 78 D N -0.097 120.332 120.400 0.049 0.000 2.123 78 D HA -0.154 4.482 4.640 -0.006 0.000 0.196 78 D C 2.034 178.383 176.300 0.081 0.000 0.992 78 D CA 0.665 54.697 54.000 0.054 0.000 0.833 78 D CB -0.365 40.472 40.800 0.062 0.000 0.954 78 D HN 0.236 nan 8.370 nan 0.000 0.455 79 F N 0.486 120.458 119.950 0.037 0.000 2.126 79 F HA -0.143 4.379 4.527 -0.007 0.000 0.299 79 F C 2.042 177.888 175.800 0.077 0.000 1.096 79 F CA 1.313 59.367 58.000 0.090 0.000 1.255 79 F CB -0.126 38.992 39.000 0.197 0.000 0.997 79 F HN -0.009 nan 8.300 nan 0.000 0.479 80 L N -0.621 120.787 121.223 0.308 0.000 2.072 80 L HA -0.162 4.175 4.340 -0.006 0.000 0.205 80 L C 2.396 179.294 176.870 0.046 0.000 1.079 80 L CA 0.712 55.654 54.840 0.171 0.000 0.752 80 L CB -0.779 41.325 42.059 0.074 0.000 0.906 80 L HN 0.226 nan 8.230 nan 0.000 0.436 81 L N 0.184 121.415 121.223 0.013 0.000 2.010 81 L HA -0.304 4.032 4.340 -0.006 0.000 0.219 81 L C 2.310 179.134 176.870 -0.077 0.000 1.077 81 L CA 2.096 56.923 54.840 -0.022 0.000 0.773 81 L CB -0.261 41.784 42.059 -0.023 0.000 0.892 81 L HN 0.115 nan 8.230 nan 0.000 0.436 82 I N -2.732 117.738 120.570 -0.166 0.000 2.333 82 I HA -0.276 3.890 4.170 -0.006 0.000 0.246 82 I C 2.249 178.213 176.117 -0.256 0.000 1.106 82 I CA 1.167 62.300 61.300 -0.278 0.000 1.411 82 I CB -0.453 37.232 38.000 -0.525 0.000 1.082 82 I HN 0.268 nan 8.210 nan 0.000 0.420 83 Y N 1.650 121.684 120.300 -0.444 0.000 2.128 83 Y HA -0.269 4.277 4.550 -0.007 0.000 0.284 83 Y C 2.309 178.098 175.900 -0.184 0.000 1.154 83 Y CA 1.768 59.642 58.100 -0.377 0.000 1.149 83 Y CB -0.137 38.075 38.460 -0.413 0.000 0.976 83 Y HN 0.003 nan 8.280 nan 0.000 0.505 84 L N -0.521 120.761 121.223 0.098 0.000 2.056 84 L HA -0.200 4.136 4.340 -0.006 0.000 0.207 84 L C 2.825 179.659 176.870 -0.060 0.000 1.078 84 L CA 1.010 55.881 54.840 0.051 0.000 0.749 84 L CB -1.078 41.031 42.059 0.084 0.000 0.901 84 L HN 0.342 nan 8.230 nan 0.000 0.433 85 A N 0.455 123.232 122.820 -0.071 0.000 1.948 85 A HA -0.299 4.018 4.320 -0.006 0.000 0.220 85 A C 2.062 179.579 177.584 -0.113 0.000 1.177 85 A CA 2.487 54.480 52.037 -0.075 0.000 0.636 85 A CB -0.726 18.233 19.000 -0.069 0.000 0.815 85 A HN 0.492 nan 8.150 nan 0.000 0.449 86 N N -0.575 118.011 118.700 -0.190 0.000 2.173 86 N HA -0.082 4.654 4.740 -0.006 0.000 0.184 86 N C 1.560 176.909 175.510 -0.268 0.000 1.025 86 N CA 1.344 54.258 53.050 -0.227 0.000 0.852 86 N CB -0.404 37.904 38.487 -0.297 0.000 0.998 86 N HN 0.282 nan 8.380 nan 0.000 0.427 87 L N 1.570 122.574 121.223 -0.365 0.000 2.043 87 L HA -0.137 4.199 4.340 -0.006 0.000 0.212 87 L C 2.163 178.957 176.870 -0.127 0.000 1.075 87 L CA 1.903 56.544 54.840 -0.332 0.000 0.752 87 L CB -0.874 41.008 42.059 -0.296 0.000 0.891 87 L HN 0.352 nan 8.230 nan 0.000 0.432 88 E N -0.827 119.328 120.200 -0.076 0.000 2.051 88 E HA -0.229 4.118 4.350 -0.006 0.000 0.192 88 E C 2.132 178.725 176.600 -0.012 0.000 0.991 88 E CA 1.166 57.559 56.400 -0.013 0.000 0.799 88 E CB -0.238 29.456 29.700 -0.010 0.000 0.748 88 E HN 0.599 nan 8.360 nan 0.000 0.449 89 A N 1.391 124.183 122.820 -0.047 0.000 1.883 89 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 89 A C 2.092 179.666 177.584 -0.016 0.000 1.186 89 A CA 1.681 53.697 52.037 -0.035 0.000 0.624 89 A CB -0.424 18.543 19.000 -0.054 0.000 0.822 89 A HN 0.087 nan 8.150 nan 0.000 0.444 90 K N 0.178 120.548 120.400 -0.050 0.000 2.148 90 K HA -0.010 4.306 4.320 -0.006 0.000 0.204 90 K C 2.262 178.981 176.600 0.197 0.000 1.050 90 K CA 1.319 57.604 56.287 -0.003 0.000 0.942 90 K CB -0.500 31.859 32.500 -0.236 0.000 0.724 90 K HN 0.478 nan 8.250 nan 0.000 0.446 91 S N 1.011 116.844 115.700 0.221 0.000 2.368 91 S HA -0.075 4.392 4.470 -0.006 0.000 0.224 91 S C 1.970 176.643 174.600 0.122 0.000 1.029 91 S CA 0.981 59.344 58.200 0.272 0.000 0.988 91 S CB -0.084 63.240 63.200 0.208 0.000 0.838 91 S HN 0.294 nan 8.310 nan 0.000 0.462 92 R N 1.162 121.707 120.500 0.075 0.000 2.096 92 R HA -0.062 4.274 4.340 -0.006 0.000 0.235 92 R C 2.590 178.910 176.300 0.035 0.000 1.127 92 R CA 1.297 57.421 56.100 0.040 0.000 0.968 92 R CB -0.219 30.095 30.300 0.023 0.000 0.861 92 R HN 0.515 nan 8.270 nan 0.000 0.440 93 Q N -0.289 119.538 119.800 0.046 0.000 2.079 93 Q HA -0.104 4.232 4.340 -0.006 0.000 0.200 93 Q C 2.152 178.169 176.000 0.028 0.000 0.974 93 Q CA 1.368 57.191 55.803 0.032 0.000 0.840 93 Q CB 0.070 28.828 28.738 0.034 0.000 0.898 93 Q HN 0.192 nan 8.270 nan 0.000 0.430 94 V N 1.080 121.025 119.914 0.050 0.000 2.427 94 V HA -0.252 3.864 4.120 -0.006 0.000 0.248 94 V C 2.301 178.387 176.094 -0.015 0.000 1.051 94 V CA 1.657 63.958 62.300 0.003 0.000 1.048 94 V CB -0.937 30.857 31.823 -0.047 0.000 0.666 94 V HN 0.369 nan 8.190 nan 0.000 0.456 95 A N 0.305 123.125 122.820 0.001 0.000 1.892 95 A HA -0.212 4.105 4.320 -0.006 0.000 0.218 95 A C 2.430 180.011 177.584 -0.006 0.000 1.188 95 A CA 2.396 54.431 52.037 -0.003 0.000 0.631 95 A CB -0.894 18.110 19.000 0.008 0.000 0.822 95 A HN 0.587 nan 8.150 nan 0.000 0.447 96 A N -0.806 122.012 122.820 -0.003 0.000 1.969 96 A HA 0.022 4.339 4.320 -0.006 0.000 0.218 96 A C 2.200 179.774 177.584 -0.017 0.000 1.169 96 A CA 1.373 53.406 52.037 -0.008 0.000 0.635 96 A CB -0.488 18.508 19.000 -0.006 0.000 0.810 96 A HN 0.485 nan 8.150 nan 0.000 0.445 97 L N -1.081 120.129 121.223 -0.023 0.000 2.027 97 L HA -0.064 4.272 4.340 -0.006 0.000 0.206 97 L C 0.760 177.604 176.870 -0.044 0.000 1.074 97 L CA 1.261 56.078 54.840 -0.039 0.000 0.745 97 L CB -0.172 41.857 42.059 -0.050 0.000 0.898 97 L HN 0.590 nan 8.230 nan 0.000 0.433 98 L N -3.016 118.186 121.223 -0.035 0.000 2.732 98 L HA 0.533 4.869 4.340 -0.006 0.000 0.246 98 L C -2.598 174.267 176.870 -0.007 0.000 1.407 98 L CA -1.606 53.219 54.840 -0.024 0.000 0.861 98 L CB -0.135 41.911 42.059 -0.021 0.000 1.161 98 L HN -0.200 nan 8.230 nan 0.000 0.510 99 P HA 0.373 nan 4.420 nan 0.000 0.282 99 P C -2.097 175.206 177.300 0.006 0.000 1.286 99 P CA -0.786 62.313 63.100 -0.001 0.000 0.777 99 P CB 0.231 31.930 31.700 -0.002 0.000 1.184 100 P HA 0.207 nan 4.420 nan 0.000 0.214 100 P C 1.058 178.359 177.300 0.002 0.000 1.077 100 P CA 0.815 63.917 63.100 0.003 0.000 0.996 100 P CB 0.369 32.071 31.700 0.003 0.000 0.877 101 R N 0.215 120.717 120.500 0.003 0.000 2.412 101 R HA 0.494 4.830 4.340 -0.006 0.000 0.212 101 R C 1.424 177.725 176.300 0.001 0.000 0.878 101 R CA 0.824 56.925 56.100 0.002 0.000 1.022 101 R CB -1.162 29.139 30.300 0.002 0.000 1.265 101 R HN 0.281 nan 8.270 nan 0.000 0.620 102 G N -0.774 108.027 108.800 0.003 0.000 2.553 102 G HA2 0.412 4.368 3.960 -0.006 0.000 0.278 102 G HA3 0.412 4.368 3.960 -0.006 0.000 0.278 102 G C 0.972 175.876 174.900 0.006 0.000 1.349 102 G CA 0.774 45.879 45.100 0.007 0.000 1.037 102 G HN 0.762 nan 8.290 nan 0.000 0.508 103 R N -1.751 118.755 120.500 0.009 0.000 2.107 103 R HA 0.711 5.047 4.340 -0.006 0.000 0.195 103 R C 2.033 178.337 176.300 0.008 0.000 1.214 103 R CA 2.336 58.440 56.100 0.007 0.000 1.129 103 R CB -1.034 29.271 30.300 0.008 0.000 1.045 103 R HN 1.077 nan 8.270 nan 0.000 0.489 104 R N -1.039 119.468 120.500 0.012 0.000 2.787 104 R HA 0.812 5.148 4.340 -0.006 0.000 0.097 104 R C 0.400 176.709 176.300 0.015 0.000 0.862 104 R CA 0.670 56.777 56.100 0.011 0.000 0.681 104 R CB -0.509 29.798 30.300 0.011 0.000 0.589 104 R HN 1.297 nan 8.270 nan 0.000 0.348 105 S N -0.172 115.540 115.700 0.021 0.000 2.718 105 S HA 0.795 5.262 4.470 -0.006 0.000 0.294 105 S C -0.319 174.315 174.600 0.058 0.000 1.157 105 S CA -0.057 58.163 58.200 0.032 0.000 1.121 105 S CB 0.406 63.615 63.200 0.015 0.000 1.015 105 S HN 1.968 nan 8.310 nan 0.000 0.479 106 A N 1.409 124.281 122.820 0.086 0.000 2.605 106 A HA 0.889 5.205 4.320 -0.006 0.000 0.294 106 A C -0.522 177.131 177.584 0.114 0.000 1.062 106 A CA -0.075 52.016 52.037 0.090 0.000 0.682 106 A CB 0.092 19.119 19.000 0.046 0.000 1.278 106 A HN 1.581 nan 8.150 nan 0.000 0.410 107 N N 0.164 118.904 118.700 0.067 0.000 2.421 107 N HA 0.449 5.186 4.740 -0.006 0.000 0.285 107 N C 0.393 175.942 175.510 0.065 0.000 1.027 107 N CA 0.128 53.199 53.050 0.035 0.000 0.918 107 N CB 1.267 39.739 38.487 -0.025 0.000 1.152 107 N HN 0.795 nan 8.380 nan 0.000 0.485 108 D N 0.302 120.753 120.400 0.085 0.000 2.172 108 D HA -0.195 4.441 4.640 -0.006 0.000 0.196 108 D C 1.290 177.640 176.300 0.084 0.000 0.999 108 D CA 1.490 55.560 54.000 0.117 0.000 0.856 108 D CB 0.363 41.206 40.800 0.072 0.000 0.934 108 D HN 0.668 nan 8.370 nan 0.000 0.453 109 E N -0.490 119.715 120.200 0.008 0.000 2.274 109 E HA -0.098 4.248 4.350 -0.006 0.000 0.194 109 E C 1.974 178.505 176.600 -0.116 0.000 0.996 109 E CA 0.044 56.425 56.400 -0.031 0.000 0.840 109 E CB -0.194 29.483 29.700 -0.038 0.000 0.772 109 E HN 0.301 nan 8.360 nan 0.000 0.491 110 L N -0.279 120.794 121.223 -0.250 0.000 2.349 110 L HA -0.131 4.205 4.340 -0.006 0.000 0.220 110 L C 0.959 177.328 176.870 -0.835 0.000 1.130 110 L CA 1.402 55.887 54.840 -0.590 0.000 0.791 110 L CB -0.211 41.350 42.059 -0.830 0.000 0.918 110 L HN 0.009 nan 8.230 nan 0.000 0.444 111 F N -2.094 117.854 119.950 -0.003 0.000 2.772 111 F HA 0.336 4.859 4.527 -0.006 0.000 0.316 111 F C 1.039 176.840 175.800 0.001 0.000 1.114 111 F CA -0.667 57.332 58.000 -0.001 0.000 1.191 111 F CB -0.157 38.841 39.000 -0.002 0.000 1.065 111 F HN -0.256 nan 8.300 nan 0.000 0.534 112 R N 2.151 122.713 120.500 0.103 0.000 2.316 112 R HA 0.564 4.900 4.340 -0.006 0.000 0.314 112 R C 0.193 176.521 176.300 0.046 0.000 1.069 112 R CA -0.197 55.944 56.100 0.069 0.000 0.959 112 R CB 0.652 30.974 30.300 0.038 0.000 0.987 112 R HN 0.161 nan 8.270 nan 0.000 0.446 113 A N 2.867 125.718 122.820 0.052 0.000 2.546 113 A HA 0.315 4.631 4.320 -0.006 0.000 0.243 113 A C 1.295 178.890 177.584 0.018 0.000 1.063 113 A CA 0.899 52.957 52.037 0.036 0.000 0.757 113 A CB -0.094 18.927 19.000 0.035 0.000 0.991 113 A HN 1.073 nan 8.150 nan 0.000 0.503 114 G N 1.310 110.116 108.800 0.010 0.000 2.241 114 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.244 114 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.244 114 G C 0.811 175.707 174.900 -0.006 0.000 0.998 114 G CA 0.946 46.047 45.100 0.001 0.000 0.621 114 G HN 2.264 nan 8.290 nan 0.000 0.519 115 S N 0.070 115.764 115.700 -0.010 0.000 2.589 115 S HA 0.486 4.952 4.470 -0.006 0.000 0.265 115 S C 1.478 176.060 174.600 -0.031 0.000 1.342 115 S CA 0.680 58.867 58.200 -0.022 0.000 1.005 115 S CB 1.602 64.782 63.200 -0.033 0.000 0.909 115 S HN 0.554 nan 8.310 nan 0.000 0.555 116 R N 0.650 121.129 120.500 -0.034 0.000 2.062 116 R HA 0.027 4.364 4.340 -0.006 0.000 0.229 116 R C 2.134 178.403 176.300 -0.052 0.000 1.128 116 R CA 1.361 57.439 56.100 -0.036 0.000 0.960 116 R CB -0.690 29.591 30.300 -0.031 0.000 0.855 116 R HN 0.836 nan 8.270 nan 0.000 0.432 117 L N 0.433 121.614 121.223 -0.070 0.000 1.994 117 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 117 L C 2.783 179.580 176.870 -0.122 0.000 1.071 117 L CA 1.660 56.441 54.840 -0.098 0.000 0.745 117 L CB -0.564 41.424 42.059 -0.119 0.000 0.892 117 L HN 0.182 nan 8.230 nan 0.000 0.431 118 R N 0.662 121.079 120.500 -0.138 0.000 2.134 118 R HA -0.284 4.053 4.340 -0.006 0.000 0.248 118 R C 2.275 178.537 176.300 -0.064 0.000 1.143 118 R CA 2.161 58.187 56.100 -0.123 0.000 0.957 118 R CB -0.398 29.856 30.300 -0.077 0.000 0.867 118 R HN 0.130 nan 8.270 nan 0.000 0.441 119 R N 0.202 120.676 120.500 -0.044 0.000 2.075 119 R HA -0.041 4.295 4.340 -0.006 0.000 0.232 119 R C 2.290 178.573 176.300 -0.029 0.000 1.126 119 R CA 2.056 58.141 56.100 -0.024 0.000 0.963 119 R CB -0.428 29.861 30.300 -0.018 0.000 0.858 119 R HN 0.494 nan 8.270 nan 0.000 0.435 120 Q N -0.421 119.353 119.800 -0.043 0.000 2.096 120 Q HA -0.165 4.171 4.340 -0.006 0.000 0.204 120 Q C 1.851 177.829 176.000 -0.037 0.000 0.982 120 Q CA 1.547 57.325 55.803 -0.042 0.000 0.850 120 Q CB -0.172 28.537 28.738 -0.050 0.000 0.901 120 Q HN 0.316 nan 8.270 nan 0.000 0.422 121 L N -0.127 121.062 121.223 -0.057 0.000 2.072 121 L HA -0.070 4.267 4.340 -0.006 0.000 0.205 121 L C 2.097 178.958 176.870 -0.014 0.000 1.079 121 L CA 1.889 56.697 54.840 -0.054 0.000 0.752 121 L CB -1.107 40.882 42.059 -0.116 0.000 0.906 121 L HN 0.204 nan 8.230 nan 0.000 0.436 122 A N -0.235 122.583 122.820 -0.004 0.000 1.930 122 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 122 A C 2.403 180.010 177.584 0.038 0.000 1.175 122 A CA 1.683 53.736 52.037 0.027 0.000 0.627 122 A CB -0.453 18.569 19.000 0.036 0.000 0.815 122 A HN 0.432 nan 8.150 nan 0.000 0.443 123 K N -0.267 120.146 120.400 0.021 0.000 2.057 123 K HA -0.034 4.283 4.320 -0.006 0.000 0.206 123 K C 1.895 178.512 176.600 0.027 0.000 1.050 123 K CA 1.176 57.469 56.287 0.010 0.000 0.935 123 K CB -0.273 32.204 32.500 -0.038 0.000 0.715 123 K HN 0.485 nan 8.250 nan 0.000 0.439 124 L N 0.619 121.871 121.223 0.048 0.000 2.017 124 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 124 L C 2.663 179.669 176.870 0.227 0.000 1.073 124 L CA 1.270 56.191 54.840 0.134 0.000 0.745 124 L CB -0.558 41.576 42.059 0.126 0.000 0.894 124 L HN 0.249 nan 8.230 nan 0.000 0.432 125 A N 0.325 123.218 122.820 0.121 0.000 1.917 125 A HA -0.245 4.071 4.320 -0.006 0.000 0.219 125 A C 2.220 179.872 177.584 0.113 0.000 1.182 125 A CA 1.870 53.971 52.037 0.106 0.000 0.633 125 A CB -0.803 18.223 19.000 0.043 0.000 0.819 125 A HN 0.383 nan 8.150 nan 0.000 0.448 126 I N -0.705 119.899 120.570 0.055 0.000 2.226 126 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 126 I C 2.326 178.368 176.117 -0.126 0.000 1.100 126 I CA 1.393 62.657 61.300 -0.061 0.000 1.374 126 I CB -0.298 37.700 38.000 -0.003 0.000 1.057 126 I HN 0.320 nan 8.210 nan 0.000 0.413 127 I N -0.002 120.590 120.570 0.036 0.000 2.208 127 I HA -0.325 3.841 4.170 -0.006 0.000 0.245 127 I C 2.294 178.423 176.117 0.019 0.000 1.097 127 I CA 1.711 63.044 61.300 0.056 0.000 1.363 127 I CB -0.314 37.687 38.000 0.003 0.000 1.051 127 I HN 0.053 nan 8.210 nan 0.000 0.413 128 F N -0.049 119.918 119.950 0.029 0.000 2.095 128 F HA -0.282 4.242 4.527 -0.006 0.000 0.298 128 F C 2.922 178.786 175.800 0.106 0.000 1.104 128 F CA 1.890 59.926 58.000 0.059 0.000 1.232 128 F CB -0.695 38.325 39.000 0.034 0.000 0.987 128 F HN -0.021 nan 8.300 nan 0.000 0.475 129 S N -0.904 114.919 115.700 0.205 0.000 2.359 129 S HA -0.256 4.210 4.470 -0.006 0.000 0.224 129 S C 1.868 176.627 174.600 0.265 0.000 1.035 129 S CA 1.743 60.045 58.200 0.170 0.000 1.018 129 S CB -0.558 62.672 63.200 0.051 0.000 0.876 129 S HN 0.507 nan 8.310 nan 0.000 0.448 130 H N -0.126 119.083 119.070 0.231 0.000 2.387 130 H HA 0.006 4.559 4.556 -0.006 0.000 0.299 130 H C 2.300 177.760 175.328 0.220 0.000 1.090 130 H CA 1.640 57.838 56.048 0.251 0.000 1.332 130 H CB -0.092 29.820 29.762 0.251 0.000 1.386 130 H HN 0.366 nan 8.280 nan 0.000 0.516 131 M N -0.477 119.285 119.600 0.271 0.000 2.132 131 M HA -0.187 4.289 4.480 -0.006 0.000 0.263 131 M C 2.411 178.916 176.300 0.343 0.000 1.065 131 M CA 1.288 56.719 55.300 0.219 0.000 1.122 131 M CB -0.242 32.306 32.600 -0.087 0.000 1.365 131 M HN 0.460 nan 8.290 nan 0.000 0.411 132 H N 0.458 119.663 119.070 0.226 0.000 2.326 132 H HA -0.068 4.485 4.556 -0.006 0.000 0.301 132 H C 1.922 177.326 175.328 0.127 0.000 1.081 132 H CA 1.873 58.036 56.048 0.193 0.000 1.334 132 H CB 0.075 29.931 29.762 0.158 0.000 1.385 132 H HN 0.323 nan 8.280 nan 0.000 0.504 133 A N 1.113 123.983 122.820 0.084 0.000 1.917 133 A HA -0.226 4.091 4.320 -0.006 0.000 0.219 133 A C 2.425 179.692 177.584 -0.530 0.000 1.182 133 A CA 1.924 53.916 52.037 -0.074 0.000 0.633 133 A CB -0.701 18.431 19.000 0.220 0.000 0.819 133 A HN 0.691 nan 8.150 nan 0.000 0.448 134 E N -0.910 119.031 120.200 -0.431 0.000 2.047 134 E HA -0.175 4.171 4.350 -0.006 0.000 0.191 134 E C 1.925 178.335 176.600 -0.316 0.000 0.987 134 E CA 1.190 57.247 56.400 -0.572 0.000 0.799 134 E CB -0.170 29.599 29.700 0.116 0.000 0.752 134 E HN 0.427 nan 8.360 nan 0.000 0.449 135 L N 0.649 121.783 121.223 -0.148 0.000 2.046 135 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 135 L C 2.310 179.090 176.870 -0.151 0.000 1.077 135 L CA 2.323 57.050 54.840 -0.187 0.000 0.747 135 L CB -0.815 41.091 42.059 -0.255 0.000 0.896 135 L HN 0.271 nan 8.230 nan 0.000 0.432 136 H N -0.918 117.938 119.070 -0.356 0.000 2.387 136 H HA -0.047 4.505 4.556 -0.006 0.000 0.299 136 H C 1.998 177.220 175.328 -0.177 0.000 1.090 136 H CA 1.623 57.506 56.048 -0.275 0.000 1.332 136 H CB 0.102 29.637 29.762 -0.378 0.000 1.386 136 H HN 0.404 nan 8.280 nan 0.000 0.516 137 A N 0.127 122.810 122.820 -0.228 0.000 1.929 137 A HA 0.012 4.328 4.320 -0.006 0.000 0.216 137 A C 2.277 179.792 177.584 -0.116 0.000 1.176 137 A CA 1.199 53.156 52.037 -0.133 0.000 0.628 137 A CB -0.392 18.504 19.000 -0.174 0.000 0.816 137 A HN 0.473 nan 8.150 nan 0.000 0.444 138 L N -2.626 118.461 121.223 -0.225 0.000 2.416 138 L HA 0.200 4.537 4.340 -0.006 0.000 0.216 138 L C 0.041 176.580 176.870 -0.550 0.000 1.098 138 L CA 0.407 55.018 54.840 -0.382 0.000 0.840 138 L CB 0.168 41.921 42.059 -0.510 0.000 0.981 138 L HN 0.360 nan 8.230 nan 0.000 0.462 139 F N 0.466 120.260 119.950 -0.260 0.000 2.577 139 F HA 0.292 4.815 4.527 -0.006 0.000 0.342 139 F C -2.207 173.477 175.800 -0.194 0.000 1.479 139 F CA -2.031 55.868 58.000 -0.169 0.000 1.110 139 F CB 0.492 39.406 39.000 -0.142 0.000 1.306 139 F HN -0.173 nan 8.300 nan 0.000 0.554 140 P HA 0.061 nan 4.420 nan 0.000 0.263 140 P C 0.937 178.188 177.300 -0.082 0.000 1.195 140 P CA 1.073 64.031 63.100 -0.237 0.000 0.762 140 P CB 1.052 32.585 31.700 -0.279 0.000 0.799 141 G N 3.126 111.903 108.800 -0.038 0.000 2.187 141 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.261 141 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.261 141 G C 0.885 175.825 174.900 0.067 0.000 1.000 141 G CA 0.537 45.654 45.100 0.029 0.000 0.718 141 G HN 1.039 nan 8.290 nan 0.000 0.519 142 G N -1.171 107.685 108.800 0.094 0.000 2.195 142 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.246 142 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.246 142 G C 0.285 175.322 174.900 0.227 0.000 0.984 142 G CA 1.180 46.366 45.100 0.145 0.000 0.633 142 G HN 1.358 nan 8.290 nan 0.000 0.525 143 K N 0.433 120.922 120.400 0.148 0.000 2.253 143 K HA 0.548 4.865 4.320 -0.006 0.000 0.277 143 K C -0.064 176.551 176.600 0.026 0.000 1.053 143 K CA -1.074 55.277 56.287 0.107 0.000 0.892 143 K CB 0.287 32.813 32.500 0.043 0.000 1.102 143 K HN 0.180 nan 8.250 nan 0.000 0.469 144 Y N 4.699 124.900 120.300 -0.164 0.000 2.632 144 Y HA -0.001 4.545 4.550 -0.007 0.000 0.329 144 Y C 0.671 176.420 175.900 -0.252 0.000 1.174 144 Y CA -0.065 57.705 58.100 -0.551 0.000 1.469 144 Y CB 0.481 38.617 38.460 -0.541 0.000 1.242 144 Y HN 0.746 nan 8.280 nan 0.000 0.540 145 C N 3.269 122.051 119.300 -0.864 0.000 3.240 145 C HA 0.473 4.929 4.460 -0.006 0.000 0.271 145 C C 1.860 176.377 174.990 -0.788 0.000 1.534 145 C CA 0.008 58.632 59.018 -0.656 0.000 1.796 145 C CB -0.587 26.925 27.740 -0.379 0.000 2.892 145 C HN 1.013 nan 8.230 nan 0.000 0.566 146 G N 1.689 109.630 108.800 -1.431 0.000 2.471 146 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.219 146 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.219 146 G C 1.549 176.318 174.900 -0.218 0.000 1.125 146 G CA 1.355 46.005 45.100 -0.750 0.000 0.775 146 G HN 0.882 nan 8.290 nan 0.000 0.548 147 H N -0.947 117.956 119.070 -0.277 0.000 2.551 147 H HA 0.258 4.811 4.556 -0.006 0.000 0.266 147 H C 1.660 176.985 175.328 -0.004 0.000 0.977 147 H CA 0.445 56.490 56.048 -0.006 0.000 1.163 147 H CB -0.128 29.685 29.762 0.085 0.000 1.381 147 H HN 0.418 nan 8.280 nan 0.000 0.581 148 M N -0.670 118.645 119.600 -0.476 0.000 2.279 148 M HA 0.106 4.582 4.480 -0.006 0.000 0.306 148 M C -0.268 175.968 176.300 -0.106 0.000 0.965 148 M CA -0.477 54.635 55.300 -0.312 0.000 1.038 148 M CB 0.814 33.129 32.600 -0.475 0.000 1.636 148 M HN 0.003 nan 8.290 nan 0.000 0.574 149 Y N 3.099 123.272 120.300 -0.213 0.000 2.712 149 Y HA -0.042 4.505 4.550 -0.006 0.000 0.333 149 Y C 0.332 176.243 175.900 0.018 0.000 1.225 149 Y CA 0.847 58.865 58.100 -0.136 0.000 1.499 149 Y CB 0.434 38.794 38.460 -0.166 0.000 1.288 149 Y HN 0.133 nan 8.280 nan 0.000 0.575 150 Q N 5.856 125.508 119.800 -0.247 0.000 2.333 150 Q HA 0.388 4.724 4.340 -0.006 0.000 0.265 150 Q C -1.615 174.322 176.000 -0.106 0.000 0.989 150 Q CA -0.994 54.728 55.803 -0.135 0.000 0.842 150 Q CB 1.008 29.540 28.738 -0.344 0.000 1.262 150 Q HN 0.757 nan 8.270 nan 0.000 0.451 151 L N 2.429 123.833 121.223 0.302 0.000 2.452 151 L HA 0.142 4.478 4.340 -0.006 0.000 0.267 151 L C 1.467 178.352 176.870 0.026 0.000 1.188 151 L CA 0.510 55.492 54.840 0.235 0.000 0.821 151 L CB 0.862 43.125 42.059 0.340 0.000 1.102 151 L HN 0.766 nan 8.230 nan 0.000 0.470 152 T N -0.181 114.378 114.554 0.008 0.000 2.904 152 T HA 0.002 4.348 4.350 -0.006 0.000 0.267 152 T C 0.479 175.163 174.700 -0.027 0.000 1.059 152 T CA 1.034 63.111 62.100 -0.039 0.000 1.137 152 T CB -0.001 68.845 68.868 -0.037 0.000 0.879 152 T HN 0.275 nan 8.240 nan 0.000 0.467 153 K N 1.600 122.001 120.400 0.002 0.000 2.263 153 K HA 0.585 4.901 4.320 -0.006 0.000 0.272 153 K C 0.981 177.590 176.600 0.014 0.000 1.033 153 K CA -0.263 56.030 56.287 0.010 0.000 0.884 153 K CB 1.616 34.132 32.500 0.028 0.000 1.107 153 K HN 0.063 nan 8.250 nan 0.000 0.460 154 A N 5.635 128.455 122.820 -0.000 0.000 1.917 154 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 154 A C -0.672 176.899 177.584 -0.021 0.000 1.182 154 A CA 1.500 53.544 52.037 0.012 0.000 0.633 154 A CB -1.007 17.989 19.000 -0.007 0.000 0.819 154 A HN 0.481 nan 8.150 nan 0.000 0.448 155 P HA -0.010 nan 4.420 nan 0.000 0.219 155 P C 1.656 178.554 177.300 -0.669 0.000 1.150 155 P CA 1.559 64.433 63.100 -0.377 0.000 0.814 155 P CB -0.091 31.355 31.700 -0.424 0.000 0.787 156 A N -0.567 121.966 122.820 -0.479 0.000 1.877 156 A HA -0.263 4.053 4.320 -0.006 0.000 0.216 156 A C 2.269 179.972 177.584 0.198 0.000 1.186 156 A CA 2.056 53.945 52.037 -0.246 0.000 0.620 156 A CB -1.874 17.116 19.000 -0.017 0.000 0.822 156 A HN 0.197 nan 8.150 nan 0.000 0.443 157 H N -0.244 118.875 119.070 0.082 0.000 2.293 157 H HA -0.099 4.454 4.556 -0.006 0.000 0.300 157 H C 2.241 177.662 175.328 0.155 0.000 1.082 157 H CA 2.504 58.650 56.048 0.163 0.000 1.308 157 H CB -0.465 29.342 29.762 0.075 0.000 1.375 157 H HN 0.381 nan 8.280 nan 0.000 0.495 158 T N 0.540 115.156 114.554 0.104 0.000 2.653 158 T HA -0.254 4.092 4.350 -0.006 0.000 0.268 158 T C 1.742 176.449 174.700 0.012 0.000 1.035 158 T CA 1.664 63.781 62.100 0.028 0.000 1.154 158 T CB -0.760 68.112 68.868 0.006 0.000 0.862 158 T HN 0.374 nan 8.240 nan 0.000 0.441 159 F N 0.787 120.677 119.950 -0.099 0.000 2.069 159 F HA -0.136 4.388 4.527 -0.005 0.000 0.298 159 F C 2.320 178.141 175.800 0.035 0.000 1.113 159 F CA 1.510 59.500 58.000 -0.016 0.000 1.214 159 F CB -0.438 38.575 39.000 0.021 0.000 0.978 159 F HN 0.288 nan 8.300 nan 0.000 0.474 160 W N 1.657 122.925 121.300 -0.053 0.000 2.363 160 W HA -0.169 4.489 4.660 -0.004 0.000 0.296 160 W C 1.942 178.276 176.519 -0.307 0.000 1.212 160 W CA 1.420 58.637 57.345 -0.214 0.000 1.260 160 W CB -0.321 29.193 29.460 0.090 0.000 1.131 160 W HN -0.005 nan 8.180 nan 0.000 0.530 161 R N 0.551 120.983 120.500 -0.114 0.000 2.153 161 R HA -0.047 4.289 4.340 -0.006 0.000 0.218 161 R C 1.885 178.043 176.300 -0.235 0.000 1.072 161 R CA 1.045 57.048 56.100 -0.162 0.000 0.990 161 R CB -0.630 29.585 30.300 -0.141 0.000 0.889 161 R HN 0.385 nan 8.270 nan 0.000 0.452 162 E N -0.298 119.740 120.200 -0.269 0.000 2.230 162 E HA 0.022 4.368 4.350 -0.006 0.000 0.192 162 E C 1.530 177.925 176.600 -0.342 0.000 0.987 162 E CA 0.672 56.928 56.400 -0.240 0.000 0.841 162 E CB 0.330 29.932 29.700 -0.165 0.000 0.783 162 E HN 0.106 nan 8.360 nan 0.000 0.481 163 S N -0.668 114.692 115.700 -0.567 0.000 2.404 163 S HA -0.041 4.425 4.470 -0.006 0.000 0.223 163 S C 1.725 175.969 174.600 -0.593 0.000 1.040 163 S CA 0.467 58.275 58.200 -0.654 0.000 0.957 163 S CB 0.301 62.831 63.200 -1.118 0.000 0.826 163 S HN 0.354 nan 8.310 nan 0.000 0.491 164 C N 0.891 119.748 119.300 -0.739 0.000 3.065 164 C HA 0.573 5.030 4.460 -0.006 0.000 0.285 164 C C 1.775 176.531 174.990 -0.391 0.000 1.257 164 C CA -0.548 58.051 59.018 -0.698 0.000 1.691 164 C CB -1.016 25.925 27.740 -1.332 0.000 2.089 164 C HN 0.716 nan 8.230 nan 0.000 0.630 165 G N 1.610 110.229 108.800 -0.302 0.000 2.550 165 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.277 165 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.277 165 G C 0.963 175.846 174.900 -0.028 0.000 1.190 165 G CA 0.426 45.446 45.100 -0.134 0.000 0.971 165 G HN 0.956 nan 8.290 nan 0.000 0.559 166 A N 0.294 123.137 122.820 0.037 0.000 2.206 166 A HA 0.332 4.648 4.320 -0.006 0.000 0.211 166 A C 1.521 179.226 177.584 0.202 0.000 1.158 166 A CA 1.375 53.492 52.037 0.133 0.000 0.761 166 A CB -0.214 18.868 19.000 0.137 0.000 0.801 166 A HN 0.623 nan 8.150 nan 0.000 0.473 167 R N -0.615 119.979 120.500 0.156 0.000 2.623 167 R HA 0.128 4.465 4.340 -0.006 0.000 0.271 167 R C 1.083 177.637 176.300 0.424 0.000 1.043 167 R CA 0.318 56.551 56.100 0.222 0.000 1.083 167 R CB 0.257 30.621 30.300 0.108 0.000 0.974 167 R HN 0.601 nan 8.270 nan 0.000 0.436 168 C N 0.120 119.670 119.300 0.415 0.000 2.780 168 C HA 0.410 4.866 4.460 -0.006 0.000 0.267 168 C C 0.681 175.977 174.990 0.511 0.000 1.266 168 C CA -0.535 58.726 59.018 0.405 0.000 1.709 168 C CB -0.289 27.599 27.740 0.247 0.000 1.975 168 C HN 0.482 nan 8.230 nan 0.000 0.582 169 V N 0.496 120.719 119.914 0.516 0.000 3.087 169 V HA 0.695 4.811 4.120 -0.006 0.000 0.306 169 V C -1.814 174.491 176.094 0.350 0.000 1.187 169 V CA -0.617 61.966 62.300 0.472 0.000 0.999 169 V CB 2.197 34.282 31.823 0.436 0.000 1.049 169 V HN 0.426 nan 8.190 nan 0.000 0.431 170 L N 5.039 126.462 121.223 0.332 0.000 2.472 170 L HA 0.593 4.929 4.340 -0.006 0.000 0.260 170 L C -2.687 174.326 176.870 0.239 0.000 0.963 170 L CA -1.831 53.143 54.840 0.224 0.000 0.829 170 L CB 3.368 45.520 42.059 0.154 0.000 1.348 170 L HN 0.489 nan 8.230 nan 0.000 0.408 171 P HA -0.076 nan 4.420 nan 0.000 0.269 171 P C 0.187 177.491 177.300 0.007 0.000 1.209 171 P CA -0.019 63.013 63.100 -0.114 0.000 0.776 171 P CB 0.595 32.236 31.700 -0.100 0.000 0.876 172 W N 4.057 125.276 121.300 -0.135 0.000 2.302 172 W HA -0.328 4.330 4.660 -0.005 0.000 0.320 172 W C 1.652 178.213 176.519 0.070 0.000 1.241 172 W CA 2.372 59.721 57.345 0.007 0.000 1.264 172 W CB -0.912 28.530 29.460 -0.030 0.000 1.154 172 W HN 0.432 nan 8.180 nan 0.000 0.483 173 A N 0.528 123.308 122.820 -0.066 0.000 1.884 173 A HA -0.347 3.970 4.320 -0.006 0.000 0.219 173 A C 1.983 179.420 177.584 -0.246 0.000 1.197 173 A CA 2.443 54.389 52.037 -0.152 0.000 0.637 173 A CB -1.412 17.580 19.000 -0.014 0.000 0.827 173 A HN 0.581 nan 8.150 nan 0.000 0.450 174 E N -1.629 118.476 120.200 -0.158 0.000 2.110 174 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 174 E C 1.796 178.264 176.600 -0.220 0.000 0.988 174 E CA 1.242 57.548 56.400 -0.156 0.000 0.804 174 E CB -0.251 29.390 29.700 -0.099 0.000 0.745 174 E HN 0.620 nan 8.360 nan 0.000 0.458 175 F N 2.001 121.734 119.950 -0.361 0.000 2.102 175 F HA -0.192 4.331 4.527 -0.006 0.000 0.298 175 F C 2.239 177.734 175.800 -0.508 0.000 1.105 175 F CA 2.181 59.941 58.000 -0.400 0.000 1.239 175 F CB -0.329 38.458 39.000 -0.355 0.000 0.991 175 F HN 0.054 nan 8.300 nan 0.000 0.474 176 E N -0.509 119.175 120.200 -0.860 0.000 2.058 176 E HA -0.275 4.072 4.350 -0.006 0.000 0.194 176 E C 2.394 178.699 176.600 -0.490 0.000 0.997 176 E CA 1.598 57.510 56.400 -0.814 0.000 0.801 176 E CB -0.560 28.689 29.700 -0.752 0.000 0.746 176 E HN 0.402 nan 8.360 nan 0.000 0.450 177 S N -0.270 115.209 115.700 -0.369 0.000 2.383 177 S HA -0.138 4.328 4.470 -0.006 0.000 0.229 177 S C 1.961 176.424 174.600 -0.229 0.000 1.030 177 S CA 1.145 59.203 58.200 -0.237 0.000 1.002 177 S CB -0.213 62.878 63.200 -0.182 0.000 0.829 177 S HN 0.328 nan 8.310 nan 0.000 0.467 178 L N 0.324 121.367 121.223 -0.299 0.000 2.095 178 L HA 0.013 4.349 4.340 -0.006 0.000 0.204 178 L C 2.391 179.217 176.870 -0.074 0.000 1.080 178 L CA 0.702 55.413 54.840 -0.215 0.000 0.759 178 L CB -0.435 41.438 42.059 -0.312 0.000 0.914 178 L HN 0.334 nan 8.230 nan 0.000 0.439 179 L N 0.321 121.360 121.223 -0.307 0.000 2.083 179 L HA -0.072 4.265 4.340 -0.006 0.000 0.209 179 L C 2.347 179.110 176.870 -0.178 0.000 1.083 179 L CA 2.016 56.679 54.840 -0.296 0.000 0.752 179 L CB -1.143 40.549 42.059 -0.613 0.000 0.899 179 L HN 0.157 nan 8.230 nan 0.000 0.433 180 G N -1.328 107.360 108.800 -0.186 0.000 2.475 180 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.220 180 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.220 180 G C 0.924 175.781 174.900 -0.072 0.000 1.125 180 G CA 1.188 46.222 45.100 -0.110 0.000 0.755 180 G HN 0.555 nan 8.290 nan 0.000 0.565 184 P HA 0.108 nan 4.420 nan 0.000 0.271 184 P C -0.073 177.246 177.300 0.031 0.000 1.216 184 P CA -0.333 62.773 63.100 0.010 0.000 0.776 184 P CB 1.377 33.084 31.700 0.011 0.000 0.881 185 V N 3.521 123.447 119.914 0.021 0.000 2.357 185 V HA 0.189 4.306 4.120 -0.006 0.000 0.284 185 V C 0.722 176.860 176.094 0.073 0.000 1.018 185 V CA -0.679 61.654 62.300 0.054 0.000 0.841 185 V CB 0.817 32.662 31.823 0.037 0.000 0.991 185 V HN 0.585 nan 8.190 nan 0.000 0.437 186 E N 6.903 127.163 120.200 0.100 0.000 2.366 186 E HA 0.185 4.531 4.350 -0.006 0.000 0.266 186 E C -2.310 174.349 176.600 0.098 0.000 1.015 186 E CA -1.350 55.102 56.400 0.087 0.000 0.906 186 E CB 0.993 30.747 29.700 0.089 0.000 0.979 186 E HN 0.431 nan 8.360 nan 0.000 0.443 187 P HA 0.219 nan 4.420 nan 0.000 0.273 187 P C -0.294 177.056 177.300 0.082 0.000 1.250 187 P CA 0.191 63.341 63.100 0.084 0.000 0.793 187 P CB 0.748 32.485 31.700 0.061 0.000 1.011 191 A N 1.368 124.314 122.820 0.210 0.000 1.933 191 A HA 0.094 4.410 4.320 -0.006 0.000 0.218 191 A C 2.105 179.785 177.584 0.160 0.000 1.175 191 A CA 1.756 53.923 52.037 0.217 0.000 0.628 191 A CB -0.606 18.521 19.000 0.212 0.000 0.814 191 A HN 0.364 nan 8.150 nan 0.000 0.444 192 L N -0.134 121.152 121.223 0.103 0.000 2.005 192 L HA -0.018 4.318 4.340 -0.006 0.000 0.207 192 L C 2.697 179.588 176.870 0.035 0.000 1.072 192 L CA 2.262 57.108 54.840 0.010 0.000 0.744 192 L CB -1.150 40.921 42.059 0.021 0.000 0.895 192 L HN 0.342 nan 8.230 nan 0.000 0.433 193 A N -0.537 122.384 122.820 0.169 0.000 1.927 193 A HA -0.270 4.046 4.320 -0.006 0.000 0.220 193 A C 2.289 180.093 177.584 0.367 0.000 1.185 193 A CA 2.312 54.533 52.037 0.307 0.000 0.639 193 A CB -1.137 18.099 19.000 0.393 0.000 0.820 193 A HN 0.522 nan 8.150 nan 0.000 0.451 194 L N -0.413 120.932 121.223 0.205 0.000 2.027 194 L HA -0.084 4.252 4.340 -0.006 0.000 0.206 194 L C 2.464 179.163 176.870 -0.285 0.000 1.074 194 L CA 2.381 57.011 54.840 -0.349 0.000 0.745 194 L CB -0.675 41.070 42.059 -0.523 0.000 0.898 194 L HN 0.488 nan 8.230 nan 0.000 0.433 195 R N -1.196 119.063 120.500 -0.401 0.000 2.096 195 R HA -0.195 4.141 4.340 -0.006 0.000 0.240 195 R C 2.071 178.096 176.300 -0.459 0.000 1.139 195 R CA 2.261 57.756 56.100 -1.009 0.000 0.952 195 R CB -0.574 28.853 30.300 -1.454 0.000 0.854 195 R HN 0.399 nan 8.270 nan 0.000 0.436 196 T N -0.059 114.375 114.554 -0.199 0.000 2.720 196 T HA -0.133 4.214 4.350 -0.006 0.000 0.268 196 T C 1.662 176.517 174.700 0.258 0.000 1.037 196 T CA 1.961 64.069 62.100 0.013 0.000 1.144 196 T CB -0.295 68.629 68.868 0.092 0.000 0.864 196 T HN 0.441 nan 8.240 nan 0.000 0.444 197 T N 1.631 116.338 114.554 0.255 0.000 2.777 197 T HA 0.108 4.454 4.350 -0.006 0.000 0.266 197 T C 1.969 176.760 174.700 0.152 0.000 1.040 197 T CA 0.824 63.117 62.100 0.323 0.000 1.141 197 T CB -0.231 68.846 68.868 0.348 0.000 0.868 197 T HN 0.326 nan 8.240 nan 0.000 0.444 198 I N 0.700 121.223 120.570 -0.078 0.000 2.400 198 I HA -0.012 4.154 4.170 -0.006 0.000 0.248 198 I C 1.106 177.222 176.117 -0.002 0.000 1.109 198 I CA 0.617 61.841 61.300 -0.127 0.000 1.425 198 I CB -0.043 37.815 38.000 -0.238 0.000 1.094 198 I HN 0.079 nan 8.210 nan 0.000 0.425 199 D N 1.852 122.248 120.400 -0.007 0.000 2.545 199 D HA 0.037 4.673 4.640 -0.006 0.000 0.227 199 D C 1.350 177.720 176.300 0.117 0.000 1.150 199 D CA 0.252 54.270 54.000 0.031 0.000 1.046 199 D CB 0.071 40.836 40.800 -0.058 0.000 1.098 199 D HN 0.182 nan 8.370 nan 0.000 0.502 200 L N 1.170 122.480 121.223 0.145 0.000 2.127 200 L HA -0.112 4.225 4.340 -0.006 0.000 0.211 200 L C 1.682 178.716 176.870 0.274 0.000 1.089 200 L CA 1.022 55.999 54.840 0.230 0.000 0.757 200 L CB -0.972 41.040 42.059 -0.078 0.000 0.899 200 L HN 0.370 nan 8.230 nan 0.000 0.434 204 G N 1.462 110.330 108.800 0.112 0.000 2.175 204 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.244 204 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.244 204 G C -0.147 174.737 174.900 -0.028 0.000 0.982 204 G CA 0.317 45.449 45.100 0.054 0.000 0.641 204 G HN 0.848 nan 8.290 nan 0.000 0.527 205 H N -1.192 117.931 119.070 0.088 0.000 2.821 205 H HA 0.584 5.136 4.556 -0.007 0.000 0.373 205 H C -0.992 174.403 175.328 0.112 0.000 1.165 205 H CA -0.700 55.419 56.048 0.117 0.000 1.154 205 H CB 2.575 32.377 29.762 0.068 0.000 1.765 205 H HN 0.103 nan 8.280 nan 0.000 0.549 206 V N 2.439 122.487 119.914 0.223 0.000 2.384 206 V HA 0.164 4.281 4.120 -0.006 0.000 0.287 206 V C 0.347 176.570 176.094 0.216 0.000 1.020 206 V CA -0.607 61.744 62.300 0.085 0.000 0.850 206 V CB 1.331 32.963 31.823 -0.318 0.000 0.987 206 V HN 0.857 nan 8.190 nan 0.000 0.436 207 S N 4.394 120.215 115.700 0.202 0.000 2.654 207 S HA 0.490 4.957 4.470 -0.006 0.000 0.283 207 S C 1.121 175.633 174.600 -0.146 0.000 1.180 207 S CA -0.576 57.753 58.200 0.215 0.000 1.021 207 S CB 1.494 64.906 63.200 0.353 0.000 1.018 207 S HN 0.689 nan 8.310 nan 0.000 0.532 208 I N 0.612 120.891 120.570 -0.485 0.000 2.423 208 I HA -0.111 4.055 4.170 -0.006 0.000 0.254 208 I C 1.759 177.501 176.117 -0.625 0.000 1.151 208 I CA 1.438 62.029 61.300 -1.182 0.000 1.421 208 I CB -0.205 37.138 38.000 -1.094 0.000 1.079 208 I HN 0.792 nan 8.210 nan 0.000 0.431 209 F N 1.769 121.408 119.950 -0.519 0.000 2.098 209 F HA -0.182 4.341 4.527 -0.007 0.000 0.294 209 F C 2.313 178.059 175.800 -0.089 0.000 1.107 209 F CA 1.892 59.708 58.000 -0.306 0.000 1.234 209 F CB -0.443 38.446 39.000 -0.185 0.000 1.002 209 F HN 0.038 nan 8.300 nan 0.000 0.472 210 E N -0.646 119.545 120.200 -0.014 0.000 2.130 210 E HA -0.280 4.066 4.350 -0.006 0.000 0.196 210 E C 2.064 178.641 176.600 -0.038 0.000 0.998 210 E CA 1.681 58.044 56.400 -0.062 0.000 0.806 210 E CB -0.450 29.291 29.700 0.069 0.000 0.738 210 E HN 0.476 nan 8.360 nan 0.000 0.459 211 F N 1.463 121.309 119.950 -0.173 0.000 2.206 211 F HA -0.112 4.412 4.527 -0.005 0.000 0.298 211 F C 1.876 177.700 175.800 0.041 0.000 1.090 211 F CA 1.308 59.312 58.000 0.006 0.000 1.323 211 F CB -0.087 38.925 39.000 0.020 0.000 1.028 211 F HN -0.093 nan 8.300 nan 0.000 0.492 212 D N -0.141 120.194 120.400 -0.109 0.000 2.123 212 D HA -0.164 4.472 4.640 -0.006 0.000 0.196 212 D C 2.292 178.456 176.300 -0.227 0.000 0.992 212 D CA 1.482 55.396 54.000 -0.144 0.000 0.833 212 D CB -0.203 40.566 40.800 -0.052 0.000 0.954 212 D HN 0.174 nan 8.370 nan 0.000 0.455 213 V N 0.190 119.900 119.914 -0.340 0.000 2.261 213 V HA -0.198 3.918 4.120 -0.006 0.000 0.246 213 V C 2.247 178.234 176.094 -0.178 0.000 1.047 213 V CA 1.756 63.862 62.300 -0.323 0.000 1.015 213 V CB -0.754 30.818 31.823 -0.417 0.000 0.642 213 V HN 0.202 nan 8.190 nan 0.000 0.446 214 F N 2.006 121.839 119.950 -0.196 0.000 2.069 214 F HA -0.260 4.263 4.527 -0.006 0.000 0.298 214 F C 2.722 178.517 175.800 -0.008 0.000 1.113 214 F CA 2.365 60.349 58.000 -0.027 0.000 1.214 214 F CB -0.756 38.266 39.000 0.037 0.000 0.978 214 F HN 0.317 nan 8.300 nan 0.000 0.474 215 T N -1.657 112.806 114.554 -0.151 0.000 2.915 215 T HA -0.130 4.217 4.350 -0.006 0.000 0.269 215 T C 2.062 176.683 174.700 -0.131 0.000 1.071 215 T CA 1.192 63.187 62.100 -0.175 0.000 1.132 215 T CB -0.507 68.227 68.868 -0.225 0.000 0.878 215 T HN 0.328 nan 8.240 nan 0.000 0.479 216 R N 0.483 120.884 120.500 -0.166 0.000 2.062 216 R HA 0.240 4.576 4.340 -0.006 0.000 0.229 216 R C 2.579 178.755 176.300 -0.207 0.000 1.128 216 R CA 1.035 57.047 56.100 -0.147 0.000 0.960 216 R CB -0.543 29.664 30.300 -0.155 0.000 0.855 216 R HN 0.346 nan 8.270 nan 0.000 0.432 217 L N -0.412 120.579 121.223 -0.386 0.000 2.046 217 L HA -0.141 4.195 4.340 -0.006 0.000 0.208 217 L C 1.059 177.612 176.870 -0.530 0.000 1.077 217 L CA 1.282 55.743 54.840 -0.632 0.000 0.747 217 L CB -0.075 41.333 42.059 -1.085 0.000 0.896 217 L HN 0.143 nan 8.230 nan 0.000 0.432 218 F N -0.432 119.404 119.950 -0.189 0.000 2.684 218 F HA 0.147 4.671 4.527 -0.006 0.000 0.298 218 F C 1.173 176.897 175.800 -0.127 0.000 1.120 218 F CA -0.913 56.985 58.000 -0.171 0.000 1.332 218 F CB -0.454 38.270 39.000 -0.459 0.000 0.986 218 F HN 0.134 nan 8.300 nan 0.000 0.524 219 Q N 2.366 122.183 119.800 0.029 0.000 2.479 219 Q HA 0.152 4.488 4.340 -0.006 0.000 0.267 219 Q C -2.592 173.457 176.000 0.082 0.000 1.071 219 Q CA -1.533 54.313 55.803 0.072 0.000 0.935 219 Q CB 0.044 28.818 28.738 0.059 0.000 1.295 219 Q HN 0.051 nan 8.270 nan 0.000 0.476 220 P HA -0.072 nan 4.420 nan 0.000 0.278 220 P C -0.077 177.318 177.300 0.160 0.000 1.258 220 P CA -0.604 62.587 63.100 0.152 0.000 0.811 220 P CB 0.542 32.353 31.700 0.184 0.000 1.063 221 W N 2.506 123.828 121.300 0.037 0.000 2.335 221 W HA -0.103 4.553 4.660 -0.007 0.000 0.311 221 W C -1.389 175.180 176.519 0.085 0.000 1.213 221 W CA 1.883 59.266 57.345 0.064 0.000 1.274 221 W CB -2.145 27.373 29.460 0.097 0.000 1.148 221 W HN 0.347 nan 8.180 nan 0.000 0.498 222 P HA -0.137 nan 4.420 nan 0.000 0.221 222 P C 1.149 178.273 177.300 -0.293 0.000 1.145 222 P CA 2.833 65.775 63.100 -0.264 0.000 0.795 222 P CB -0.442 30.838 31.700 -0.701 0.000 0.775 223 T N -5.090 109.314 114.554 -0.250 0.000 3.174 223 T HA 0.203 4.550 4.350 -0.006 0.000 0.269 223 T C 1.261 175.802 174.700 -0.265 0.000 1.017 223 T CA -0.385 61.592 62.100 -0.205 0.000 0.899 223 T CB -0.745 68.083 68.868 -0.066 0.000 1.077 223 T HN -0.163 nan 8.240 nan 0.000 0.552 224 L N 1.206 122.140 121.223 -0.482 0.000 1.976 224 L HA -0.106 4.231 4.340 -0.006 0.000 0.223 224 L C 2.003 178.696 176.870 -0.294 0.000 1.081 224 L CA 1.962 56.543 54.840 -0.432 0.000 0.784 224 L CB -0.825 40.801 42.059 -0.721 0.000 0.896 224 L HN 0.297 nan 8.230 nan 0.000 0.438 225 L N -0.662 120.310 121.223 -0.418 0.000 2.072 225 L HA -0.172 4.164 4.340 -0.006 0.000 0.205 225 L C 2.540 179.436 176.870 0.042 0.000 1.079 225 L CA 1.760 56.558 54.840 -0.070 0.000 0.752 225 L CB -0.858 41.148 42.059 -0.088 0.000 0.906 225 L HN 0.319 nan 8.230 nan 0.000 0.436 226 K N -0.437 119.926 120.400 -0.062 0.000 2.059 226 K HA -0.233 4.083 4.320 -0.006 0.000 0.212 226 K C 1.926 178.522 176.600 -0.006 0.000 1.050 226 K CA 1.765 58.036 56.287 -0.026 0.000 0.927 226 K CB -0.017 32.460 32.500 -0.039 0.000 0.714 226 K HN 0.360 nan 8.250 nan 0.000 0.447 227 N N -0.175 118.534 118.700 0.016 0.000 2.142 227 N HA -0.186 4.551 4.740 -0.006 0.000 0.186 227 N C 1.433 177.008 175.510 0.108 0.000 1.023 227 N CA 1.338 54.441 53.050 0.088 0.000 0.852 227 N CB -0.524 38.066 38.487 0.171 0.000 0.998 227 N HN 0.392 nan 8.380 nan 0.000 0.424 228 W N 2.419 123.568 121.300 -0.251 0.000 2.342 228 W HA -0.192 4.464 4.660 -0.005 0.000 0.297 228 W C 2.501 178.868 176.519 -0.253 0.000 1.213 228 W CA 1.644 58.623 57.345 -0.611 0.000 1.251 228 W CB -0.392 28.586 29.460 -0.802 0.000 1.136 228 W HN 0.099 nan 8.180 nan 0.000 0.526 229 Q N 0.057 119.642 119.800 -0.358 0.000 2.020 229 Q HA -0.138 4.198 4.340 -0.006 0.000 0.198 229 Q C 2.000 177.814 176.000 -0.311 0.000 0.974 229 Q CA 2.038 57.539 55.803 -0.502 0.000 0.829 229 Q CB -0.733 27.882 28.738 -0.206 0.000 0.894 229 Q HN 0.283 nan 8.270 nan 0.000 0.433 230 L N -0.433 120.707 121.223 -0.139 0.000 2.131 230 L HA 0.033 4.369 4.340 -0.006 0.000 0.206 230 L C 1.879 178.768 176.870 0.032 0.000 1.087 230 L CA 1.336 56.152 54.840 -0.041 0.000 0.767 230 L CB -0.370 41.690 42.059 0.001 0.000 0.917 230 L HN 0.284 nan 8.230 nan 0.000 0.441 231 L N -2.337 118.889 121.223 0.005 0.000 2.513 231 L HA 0.189 4.525 4.340 -0.006 0.000 0.222 231 L C 1.960 178.854 176.870 0.041 0.000 1.096 231 L CA 0.549 55.417 54.840 0.046 0.000 0.857 231 L CB -0.239 41.786 42.059 -0.057 0.000 1.026 231 L HN 0.178 nan 8.230 nan 0.000 0.469 232 A N -0.436 122.253 122.820 -0.219 0.000 2.068 232 A HA 0.111 4.427 4.320 -0.006 0.000 0.206 232 A C 1.997 179.291 177.584 -0.483 0.000 1.822 232 A CA 0.300 51.904 52.037 -0.722 0.000 0.899 232 A CB -0.440 18.017 19.000 -0.904 0.000 1.251 232 A HN -0.068 nan 8.150 nan 0.000 0.599 233 V N 1.456 121.005 119.914 -0.607 0.000 2.287 233 V HA -0.252 3.864 4.120 -0.006 0.000 0.248 233 V C 1.588 177.581 176.094 -0.169 0.000 1.053 233 V CA 2.419 64.469 62.300 -0.418 0.000 1.027 233 V CB -1.010 30.402 31.823 -0.684 0.000 0.646 233 V HN 0.637 nan 8.190 nan 0.000 0.447 234 N N -2.002 116.613 118.700 -0.142 0.000 2.230 234 N HA 0.060 4.796 4.740 -0.006 0.000 0.202 234 N C 0.281 175.817 175.510 0.043 0.000 1.119 234 N CA -0.058 52.967 53.050 -0.041 0.000 0.851 234 N CB 0.236 38.691 38.487 -0.055 0.000 0.990 234 N HN 0.427 nan 8.380 nan 0.000 0.497 235 H N 1.209 120.283 119.070 0.005 0.000 2.476 235 H HA 0.189 4.741 4.556 -0.006 0.000 0.328 235 H C -1.783 173.573 175.328 0.046 0.000 1.073 235 H CA -1.910 54.177 56.048 0.065 0.000 1.229 235 H CB 1.901 31.758 29.762 0.159 0.000 1.432 235 H HN 0.037 nan 8.280 nan 0.000 0.477 236 P HA 0.004 nan 4.420 nan 0.000 0.231 236 P C 1.190 178.492 177.300 0.003 0.000 1.168 236 P CA 0.675 63.795 63.100 0.033 0.000 0.779 236 P CB 0.212 31.913 31.700 0.002 0.000 0.844 237 G N -1.347 107.520 108.800 0.113 0.000 2.712 237 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.212 237 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.212 237 G C 0.102 174.538 174.900 -0.775 0.000 1.142 237 G CA -0.073 44.875 45.100 -0.253 0.000 0.789 237 G HN 0.264 nan 8.290 nan 0.000 0.535 238 Y N 1.789 121.639 120.300 -0.750 0.000 2.359 238 Y HA 0.533 5.079 4.550 -0.006 0.000 0.334 238 Y C -0.121 175.589 175.900 -0.317 0.000 1.058 238 Y CA -1.048 56.568 58.100 -0.806 0.000 1.244 238 Y CB 0.620 38.903 38.460 -0.295 0.000 1.187 238 Y HN -0.133 nan 8.280 nan 0.000 0.510 239 M N 7.292 126.365 119.600 -0.879 0.000 2.018 239 M HA 0.387 4.863 4.480 -0.006 0.000 0.311 239 M C -0.395 175.518 176.300 -0.645 0.000 0.928 239 M CA -0.706 54.257 55.300 -0.561 0.000 0.911 239 M CB 0.993 33.411 32.600 -0.303 0.000 1.447 239 M HN 0.818 nan 8.290 nan 0.000 0.407 240 A N 3.120 125.634 122.820 -0.511 0.000 2.491 240 A HA 0.491 4.807 4.320 -0.006 0.000 0.261 240 A C 0.041 177.730 177.584 0.175 0.000 1.101 240 A CA 0.153 52.083 52.037 -0.180 0.000 0.772 240 A CB -0.585 18.601 19.000 0.309 0.000 1.043 240 A HN 0.851 nan 8.150 nan 0.000 0.501 241 F N -0.240 119.719 119.950 0.015 0.000 3.056 241 F HA -0.170 4.353 4.527 -0.007 0.000 0.301 241 F C 0.236 176.053 175.800 0.029 0.000 0.907 241 F CA 0.306 58.352 58.000 0.077 0.000 1.113 241 F CB -1.757 37.304 39.000 0.102 0.000 1.123 241 F HN 0.512 nan 8.300 nan 0.000 0.661 242 L N 0.259 121.552 121.223 0.116 0.000 2.343 242 L HA 0.494 4.830 4.340 -0.006 0.000 0.275 242 L C 1.082 178.007 176.870 0.091 0.000 1.056 242 L CA -0.313 54.574 54.840 0.079 0.000 0.804 242 L CB 1.721 43.788 42.059 0.014 0.000 1.203 242 L HN 0.300 nan 8.230 nan 0.000 0.440 243 T N -1.734 112.875 114.554 0.092 0.000 2.849 243 T HA 0.046 4.392 4.350 -0.006 0.000 0.284 243 T C 1.016 175.797 174.700 0.135 0.000 1.004 243 T CA -0.162 62.009 62.100 0.117 0.000 1.021 243 T CB 0.768 69.703 68.868 0.112 0.000 1.013 243 T HN 0.507 nan 8.240 nan 0.000 0.527 244 Y N 1.412 121.738 120.300 0.043 0.000 2.053 244 Y HA -0.221 4.325 4.550 -0.006 0.000 0.277 244 Y C 2.127 178.047 175.900 0.034 0.000 1.159 244 Y CA 2.550 60.674 58.100 0.040 0.000 1.125 244 Y CB -0.584 37.899 38.460 0.038 0.000 0.969 244 Y HN 0.743 nan 8.280 nan 0.000 0.492 245 D N 0.005 120.586 120.400 0.302 0.000 2.149 245 D HA -0.168 4.468 4.640 -0.006 0.000 0.198 245 D C 2.028 178.363 176.300 0.059 0.000 0.990 245 D CA 1.649 55.761 54.000 0.187 0.000 0.839 245 D CB -0.262 40.642 40.800 0.174 0.000 0.948 245 D HN 0.598 nan 8.370 nan 0.000 0.460 246 E N 0.093 120.324 120.200 0.052 0.000 2.077 246 E HA -0.106 4.240 4.350 -0.006 0.000 0.193 246 E C 2.271 178.858 176.600 -0.022 0.000 0.989 246 E CA 0.433 56.845 56.400 0.020 0.000 0.800 246 E CB 0.126 29.843 29.700 0.029 0.000 0.746 246 E HN 0.048 nan 8.360 nan 0.000 0.452 247 V N 1.590 121.470 119.914 -0.057 0.000 2.287 247 V HA -0.289 3.827 4.120 -0.006 0.000 0.248 247 V C 2.383 178.409 176.094 -0.113 0.000 1.053 247 V CA 1.673 63.914 62.300 -0.098 0.000 1.027 247 V CB -0.426 31.313 31.823 -0.140 0.000 0.646 247 V HN 0.290 nan 8.190 nan 0.000 0.447 248 Q N -0.375 119.331 119.800 -0.158 0.000 2.135 248 Q HA -0.251 4.085 4.340 -0.006 0.000 0.204 248 Q C 2.189 178.160 176.000 -0.048 0.000 0.981 248 Q CA 1.846 57.577 55.803 -0.120 0.000 0.856 248 Q CB -0.245 28.438 28.738 -0.091 0.000 0.902 248 Q HN 0.737 nan 8.270 nan 0.000 0.425 249 E N 0.107 120.292 120.200 -0.026 0.000 2.046 249 E HA -0.094 4.252 4.350 -0.006 0.000 0.190 249 E C 2.154 178.748 176.600 -0.011 0.000 0.982 249 E CA 0.284 56.681 56.400 -0.006 0.000 0.800 249 E CB -0.052 29.654 29.700 0.010 0.000 0.756 249 E HN 0.164 nan 8.360 nan 0.000 0.449 250 R N 0.746 121.234 120.500 -0.019 0.000 2.094 250 R HA -0.130 4.206 4.340 -0.006 0.000 0.239 250 R C 2.148 178.439 176.300 -0.015 0.000 1.137 250 R CA 1.200 57.288 56.100 -0.020 0.000 0.943 250 R CB -0.289 29.992 30.300 -0.031 0.000 0.850 250 R HN 0.201 nan 8.270 nan 0.000 0.433 251 L N 0.733 121.945 121.223 -0.018 0.000 2.622 251 L HA -0.090 4.246 4.340 -0.006 0.000 0.233 251 L C 2.217 179.089 176.870 0.003 0.000 1.156 251 L CA 0.234 55.072 54.840 -0.002 0.000 0.866 251 L CB -0.174 41.885 42.059 -0.001 0.000 0.980 251 L HN 0.247 nan 8.230 nan 0.000 0.448 252 Q N 0.599 120.397 119.800 -0.003 0.000 2.096 252 Q HA -0.214 4.122 4.340 -0.006 0.000 0.204 252 Q C 2.322 178.325 176.000 0.006 0.000 0.982 252 Q CA 2.190 57.994 55.803 0.002 0.000 0.850 252 Q CB -0.121 28.619 28.738 0.002 0.000 0.901 252 Q HN 0.498 nan 8.270 nan 0.000 0.422 253 A N -0.923 121.899 122.820 0.004 0.000 1.898 253 A HA -0.162 4.154 4.320 -0.006 0.000 0.216 253 A C 2.074 179.662 177.584 0.007 0.000 1.181 253 A CA 1.414 53.453 52.037 0.003 0.000 0.620 253 A CB -0.755 18.245 19.000 -0.000 0.000 0.819 253 A HN 0.579 nan 8.150 nan 0.000 0.442 254 C N -0.102 119.207 119.300 0.015 0.000 2.546 254 C HA 0.145 4.601 4.460 -0.006 0.000 0.275 254 C C 2.319 177.333 174.990 0.040 0.000 1.393 254 C CA -0.273 58.761 59.018 0.027 0.000 1.703 254 C CB -1.797 25.973 27.740 0.050 0.000 1.710 254 C HN 0.479 nan 8.230 nan 0.000 0.581 255 R N 1.264 121.782 120.500 0.030 0.000 2.193 255 R HA -0.108 4.228 4.340 -0.006 0.000 0.229 255 R C 1.383 177.704 176.300 0.034 0.000 1.110 255 R CA 1.086 57.208 56.100 0.035 0.000 0.988 255 R CB -0.216 30.099 30.300 0.024 0.000 0.871 255 R HN 0.610 nan 8.270 nan 0.000 0.458 256 D N 0.948 121.359 120.400 0.019 0.000 2.092 256 D HA -0.114 4.522 4.640 -0.006 0.000 0.193 256 D C 0.420 176.728 176.300 0.012 0.000 0.994 256 D CA 1.377 55.382 54.000 0.009 0.000 0.828 256 D CB 0.040 40.834 40.800 -0.010 0.000 0.963 256 D HN 0.055 nan 8.370 nan 0.000 0.450 257 K N 1.788 122.193 120.400 0.008 0.000 2.206 257 K HA 0.232 4.548 4.320 -0.006 0.000 0.268 257 K C -2.533 174.138 176.600 0.118 0.000 1.111 257 K CA -1.571 54.713 56.287 -0.005 0.000 0.955 257 K CB 1.266 33.701 32.500 -0.109 0.000 1.406 257 K HN 0.019 nan 8.250 nan 0.000 0.427 258 P HA 0.032 nan 4.420 nan 0.000 0.271 258 P C 0.664 178.154 177.300 0.317 0.000 1.216 258 P CA 0.393 63.616 63.100 0.205 0.000 0.771 258 P CB 1.015 32.805 31.700 0.151 0.000 0.864 259 G N 1.508 110.524 108.800 0.360 0.000 2.238 259 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.217 259 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.217 259 G C 0.288 175.501 174.900 0.521 0.000 0.996 259 G CA -0.223 45.104 45.100 0.378 0.000 0.632 259 G HN 0.551 nan 8.290 nan 0.000 0.503 260 S N 0.530 116.556 115.700 0.543 0.000 2.568 260 S HA 0.577 5.043 4.470 -0.006 0.000 0.282 260 S C -0.235 174.665 174.600 0.501 0.000 1.338 260 S CA 0.781 59.270 58.200 0.481 0.000 1.045 260 S CB 0.571 63.940 63.200 0.280 0.000 0.873 260 S HN 1.428 nan 8.310 nan 0.000 0.516 261 Y N -0.247 120.199 120.300 0.243 0.000 2.624 261 Y HA 0.784 5.330 4.550 -0.006 0.000 0.334 261 Y C -1.256 174.723 175.900 0.133 0.000 1.155 261 Y CA -1.577 56.649 58.100 0.211 0.000 1.046 261 Y CB 0.949 39.547 38.460 0.230 0.000 1.316 261 Y HN 0.622 nan 8.280 nan 0.000 0.457 262 I N 0.578 121.179 120.570 0.052 0.000 2.913 262 I HA 0.851 5.018 4.170 -0.006 0.000 0.302 262 I C -1.737 174.430 176.117 0.083 0.000 1.246 262 I CA -1.283 59.942 61.300 -0.124 0.000 1.010 262 I CB 2.641 40.546 38.000 -0.158 0.000 1.259 262 I HN 0.738 nan 8.210 nan 0.000 0.434 263 F N 1.444 121.390 119.950 -0.008 0.000 2.603 263 F HA 0.930 5.454 4.527 -0.006 0.000 0.317 263 F C -0.576 175.314 175.800 0.150 0.000 1.066 263 F CA -0.780 57.256 58.000 0.060 0.000 0.941 263 F CB 1.710 40.686 39.000 -0.040 0.000 1.291 263 F HN 0.875 nan 8.300 nan 0.000 0.472 264 R N -0.048 120.744 120.500 0.488 0.000 2.712 264 R HA 0.587 4.923 4.340 -0.006 0.000 0.272 264 R C -3.604 172.939 176.300 0.405 0.000 1.032 264 R CA -2.089 54.231 56.100 0.366 0.000 0.874 264 R CB 1.385 31.735 30.300 0.084 0.000 1.256 264 R HN 0.347 nan 8.270 nan 0.000 0.468 265 P HA 0.016 nan 4.420 nan 0.000 0.271 265 P C -0.231 177.056 177.300 -0.022 0.000 1.220 265 P CA -0.048 62.922 63.100 -0.217 0.000 0.768 265 P CB 1.193 32.695 31.700 -0.331 0.000 0.848 266 S N 2.615 118.308 115.700 -0.012 0.000 2.558 266 S HA -0.073 4.393 4.470 -0.006 0.000 0.291 266 S C 1.433 176.078 174.600 0.076 0.000 1.306 266 S CA -0.258 57.980 58.200 0.063 0.000 1.056 266 S CB -0.216 63.017 63.200 0.055 0.000 0.836 266 S HN 0.687 nan 8.310 nan 0.000 0.504 267 C N 3.788 123.154 119.300 0.109 0.000 2.512 267 C HA 0.183 4.639 4.460 -0.006 0.000 0.276 267 C C 2.434 177.499 174.990 0.124 0.000 1.368 267 C CA 0.978 60.069 59.018 0.123 0.000 1.755 267 C CB -1.650 26.145 27.740 0.092 0.000 2.008 267 C HN 1.037 nan 8.230 nan 0.000 0.511 268 T N -2.927 111.684 114.554 0.096 0.000 3.023 268 T HA 0.306 4.652 4.350 -0.006 0.000 0.253 268 T C 0.696 175.446 174.700 0.082 0.000 1.038 268 T CA -0.078 62.071 62.100 0.083 0.000 0.962 268 T CB -0.256 68.639 68.868 0.044 0.000 1.018 268 T HN 0.554 nan 8.240 nan 0.000 0.521 269 R N 1.400 121.945 120.500 0.075 0.000 2.547 269 R HA 0.457 4.793 4.340 -0.006 0.000 0.280 269 R C -0.980 175.339 176.300 0.032 0.000 1.630 269 R CA -0.427 55.707 56.100 0.058 0.000 1.470 269 R CB 1.004 31.330 30.300 0.042 0.000 1.178 269 R HN 0.310 nan 8.270 nan 0.000 0.591 270 L N 1.269 122.533 121.223 0.068 0.000 2.367 270 L HA 0.254 4.590 4.340 -0.006 0.000 0.275 270 L C 1.276 178.094 176.870 -0.088 0.000 1.129 270 L CA 0.660 55.510 54.840 0.017 0.000 0.839 270 L CB 1.052 43.194 42.059 0.138 0.000 1.133 270 L HN 0.967 nan 8.230 nan 0.000 0.453 271 G N 2.264 110.939 108.800 -0.208 0.000 2.218 271 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.216 271 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.216 271 G C 0.107 174.821 174.900 -0.311 0.000 0.994 271 G CA -0.452 44.492 45.100 -0.260 0.000 0.637 271 G HN 0.556 nan 8.290 nan 0.000 0.505 272 Q N -1.178 118.459 119.800 -0.272 0.000 2.351 272 Q HA 0.608 4.945 4.340 -0.006 0.000 0.273 272 Q C -0.909 174.919 176.000 -0.285 0.000 1.077 272 Q CA -0.954 54.720 55.803 -0.215 0.000 0.843 272 Q CB 1.649 30.357 28.738 -0.049 0.000 1.367 272 Q HN 0.304 nan 8.270 nan 0.000 0.449 273 W N 0.233 121.514 121.300 -0.033 0.000 2.449 273 W HA 0.605 5.261 4.660 -0.006 0.000 0.331 273 W C -0.340 176.202 176.519 0.039 0.000 1.119 273 W CA -0.551 56.793 57.345 -0.002 0.000 1.240 273 W CB 1.378 30.808 29.460 -0.050 0.000 1.251 273 W HN 0.572 nan 8.180 nan 0.000 0.576 274 A N 4.379 127.416 122.820 0.361 0.000 2.293 274 A HA 0.564 4.880 4.320 -0.006 0.000 0.312 274 A C -0.942 176.800 177.584 0.263 0.000 1.309 274 A CA -0.643 51.549 52.037 0.257 0.000 0.839 274 A CB -0.011 19.116 19.000 0.211 0.000 1.155 274 A HN 0.449 nan 8.150 nan 0.000 0.501 275 I N 2.234 122.925 120.570 0.203 0.000 2.441 275 I HA 0.390 4.556 4.170 -0.006 0.000 0.287 275 I C 0.941 177.188 176.117 0.217 0.000 1.049 275 I CA -0.307 61.081 61.300 0.147 0.000 1.381 275 I CB 0.788 38.712 38.000 -0.126 0.000 1.409 275 I HN 0.612 nan 8.210 nan 0.000 0.523 276 G N 6.926 115.852 108.800 0.211 0.000 2.422 276 G HA2 0.586 4.542 3.960 -0.006 0.000 0.317 276 G HA3 0.586 4.542 3.960 -0.006 0.000 0.317 276 G C -1.188 173.899 174.900 0.312 0.000 1.210 276 G CA -0.329 44.873 45.100 0.170 0.000 0.930 276 G HN 0.603 nan 8.290 nan 0.000 0.468 277 Y N 0.192 120.606 120.300 0.191 0.000 2.576 277 Y HA 0.736 5.282 4.550 -0.006 0.000 0.346 277 Y C -0.813 175.211 175.900 0.206 0.000 1.018 277 Y CA -1.724 56.544 58.100 0.279 0.000 1.050 277 Y CB 1.678 40.396 38.460 0.429 0.000 1.280 277 Y HN 0.287 nan 8.280 nan 0.000 0.474 278 V N 3.637 123.738 119.914 0.312 0.000 2.406 278 V HA 0.306 4.422 4.120 -0.006 0.000 0.272 278 V C 0.371 176.636 176.094 0.285 0.000 1.043 278 V CA -0.270 62.138 62.300 0.181 0.000 0.915 278 V CB 0.741 32.669 31.823 0.174 0.000 0.988 278 V HN 0.997 nan 8.190 nan 0.000 0.466 279 S N 4.059 119.873 115.700 0.190 0.000 2.641 279 S HA 0.166 4.632 4.470 -0.006 0.000 0.261 279 S C 1.462 176.183 174.600 0.203 0.000 1.257 279 S CA 0.177 58.547 58.200 0.283 0.000 0.983 279 S CB 0.935 64.258 63.200 0.205 0.000 0.990 279 S HN 0.599 nan 8.310 nan 0.000 0.572 280 S N 1.052 116.863 115.700 0.186 0.000 2.372 280 S HA -0.157 4.309 4.470 -0.006 0.000 0.227 280 S C 1.364 176.018 174.600 0.091 0.000 1.044 280 S CA 1.820 60.090 58.200 0.116 0.000 1.050 280 S CB -0.891 62.366 63.200 0.094 0.000 0.901 280 S HN 0.789 nan 8.310 nan 0.000 0.447 281 D N 0.146 120.599 120.400 0.088 0.000 2.263 281 D HA 0.066 4.702 4.640 -0.006 0.000 0.208 281 D C 1.625 177.958 176.300 0.055 0.000 0.971 281 D CA 1.167 55.204 54.000 0.063 0.000 0.867 281 D CB -0.450 40.384 40.800 0.057 0.000 0.929 281 D HN 0.559 nan 8.370 nan 0.000 0.492 282 G N -0.158 108.682 108.800 0.066 0.000 2.176 282 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.232 282 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.232 282 G C 0.303 175.225 174.900 0.036 0.000 0.986 282 G CA 0.383 45.516 45.100 0.055 0.000 0.643 282 G HN 0.437 nan 8.290 nan 0.000 0.522 283 S N 0.320 116.038 115.700 0.029 0.000 2.548 283 S HA 0.661 5.128 4.470 -0.006 0.000 0.277 283 S C 0.416 174.990 174.600 -0.043 0.000 1.315 283 S CA -0.576 57.624 58.200 -0.001 0.000 1.050 283 S CB 1.739 64.940 63.200 0.002 0.000 0.918 283 S HN 0.458 nan 8.310 nan 0.000 0.497 284 I N 3.116 123.650 120.570 -0.060 0.000 2.337 284 I HA 0.240 4.407 4.170 -0.006 0.000 0.291 284 I C -0.236 175.767 176.117 -0.190 0.000 1.046 284 I CA -0.200 61.030 61.300 -0.117 0.000 1.324 284 I CB 0.241 38.191 38.000 -0.083 0.000 1.409 284 I HN 0.440 nan 8.210 nan 0.000 0.494 285 L N 6.918 127.908 121.223 -0.389 0.000 2.342 285 L HA 0.509 4.845 4.340 -0.006 0.000 0.271 285 L C -0.427 176.229 176.870 -0.356 0.000 1.008 285 L CA -0.718 53.869 54.840 -0.422 0.000 0.818 285 L CB 1.898 43.560 42.059 -0.661 0.000 1.296 285 L HN 0.557 nan 8.230 nan 0.000 0.427 286 Q N 1.221 120.963 119.800 -0.097 0.000 2.353 286 Q HA 0.521 4.857 4.340 -0.006 0.000 0.268 286 Q C -0.969 175.135 176.000 0.173 0.000 1.045 286 Q CA -0.517 55.316 55.803 0.051 0.000 0.811 286 Q CB 3.082 31.823 28.738 0.006 0.000 1.305 286 Q HN 0.512 nan 8.270 nan 0.000 0.447 287 T N 1.964 116.663 114.554 0.242 0.000 2.912 287 T HA 0.592 4.938 4.350 -0.006 0.000 0.299 287 T C -1.134 173.676 174.700 0.183 0.000 1.052 287 T CA -0.485 61.746 62.100 0.218 0.000 0.996 287 T CB 0.764 69.785 68.868 0.254 0.000 1.070 287 T HN 0.450 nan 8.240 nan 0.000 0.465 288 I N 6.887 127.544 120.570 0.145 0.000 2.321 288 I HA 0.386 4.552 4.170 -0.006 0.000 0.291 288 I C -1.808 174.369 176.117 0.101 0.000 0.998 288 I CA -2.066 59.312 61.300 0.131 0.000 1.227 288 I CB 1.826 39.892 38.000 0.110 0.000 1.368 288 I HN 0.474 nan 8.210 nan 0.000 0.466 289 P HA 0.506 nan 4.420 nan 0.000 0.286 289 P C -1.249 176.088 177.300 0.062 0.000 1.261 289 P CA -0.453 62.689 63.100 0.069 0.000 0.821 289 P CB 1.985 33.720 31.700 0.058 0.000 1.013 290 A N 2.051 124.894 122.820 0.038 0.000 2.414 290 A HA 0.497 4.814 4.320 -0.006 0.000 0.306 290 A C -0.392 177.202 177.584 0.017 0.000 1.054 290 A CA -0.618 51.435 52.037 0.028 0.000 0.724 290 A CB 1.044 20.057 19.000 0.021 0.000 1.267 290 A HN 0.671 nan 8.150 nan 0.000 0.418 291 N N 1.998 120.707 118.700 0.015 0.000 2.733 291 N HA 0.182 4.918 4.740 -0.006 0.000 0.271 291 N C -1.015 174.507 175.510 0.019 0.000 1.720 291 N CA -0.060 53.001 53.050 0.019 0.000 0.803 291 N CB 0.331 38.823 38.487 0.009 0.000 1.208 291 N HN 0.671 nan 8.380 nan 0.000 0.498 292 K N 0.759 121.172 120.400 0.021 0.000 2.139 292 K HA 0.540 4.857 4.320 -0.006 0.000 0.243 292 K C -2.460 174.148 176.600 0.014 0.000 0.983 292 K CA -1.656 54.638 56.287 0.011 0.000 0.890 292 K CB 0.918 33.415 32.500 -0.005 0.000 1.090 292 K HN 0.161 nan 8.250 nan 0.000 0.445 293 P HA -0.043 nan 4.420 nan 0.000 0.270 293 P C 0.402 177.653 177.300 -0.082 0.000 1.223 293 P CA -0.287 62.810 63.100 -0.005 0.000 0.785 293 P CB 0.447 32.153 31.700 0.011 0.000 0.923 294 L N 2.495 123.618 121.223 -0.167 0.000 2.131 294 L HA -0.173 4.163 4.340 -0.006 0.000 0.210 294 L C 2.143 178.801 176.870 -0.354 0.000 1.092 294 L CA 2.271 56.854 54.840 -0.429 0.000 0.759 294 L CB -1.442 40.133 42.059 -0.806 0.000 0.903 294 L HN 0.442 nan 8.230 nan 0.000 0.435 295 S N -1.434 114.140 115.700 -0.210 0.000 2.370 295 S HA -0.322 4.144 4.470 -0.006 0.000 0.226 295 S C 2.012 176.545 174.600 -0.112 0.000 1.033 295 S CA 1.452 59.565 58.200 -0.144 0.000 1.011 295 S CB -0.781 62.383 63.200 -0.060 0.000 0.852 295 S HN 0.684 nan 8.310 nan 0.000 0.457 296 Q N 0.574 120.324 119.800 -0.084 0.000 2.124 296 Q HA -0.079 4.258 4.340 -0.006 0.000 0.202 296 Q C 2.183 178.137 176.000 -0.077 0.000 0.977 296 Q CA 1.747 57.514 55.803 -0.060 0.000 0.850 296 Q CB -0.295 28.422 28.738 -0.035 0.000 0.901 296 Q HN 0.563 nan 8.270 nan 0.000 0.429 297 V N 0.947 120.793 119.914 -0.113 0.000 2.295 297 V HA -0.283 3.833 4.120 -0.006 0.000 0.246 297 V C 2.258 178.316 176.094 -0.059 0.000 1.049 297 V CA 1.574 63.818 62.300 -0.094 0.000 1.024 297 V CB -0.476 31.251 31.823 -0.160 0.000 0.648 297 V HN 0.383 nan 8.190 nan 0.000 0.447 298 L N -1.069 120.054 121.223 -0.166 0.000 2.109 298 L HA -0.095 4.241 4.340 -0.006 0.000 0.207 298 L C 2.401 179.236 176.870 -0.058 0.000 1.086 298 L CA 1.141 55.900 54.840 -0.134 0.000 0.760 298 L CB -0.493 41.406 42.059 -0.265 0.000 0.910 298 L HN 0.274 nan 8.230 nan 0.000 0.437 299 L N -0.201 120.980 121.223 -0.071 0.000 2.012 299 L HA -0.233 4.103 4.340 -0.006 0.000 0.210 299 L C 2.594 179.425 176.870 -0.064 0.000 1.073 299 L CA 1.520 56.326 54.840 -0.057 0.000 0.748 299 L CB -0.400 41.630 42.059 -0.047 0.000 0.891 299 L HN 0.303 nan 8.230 nan 0.000 0.431 300 E N -0.418 119.745 120.200 -0.062 0.000 2.072 300 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 300 E C 2.164 178.692 176.600 -0.119 0.000 0.985 300 E CA 0.985 57.340 56.400 -0.074 0.000 0.801 300 E CB -0.282 29.381 29.700 -0.062 0.000 0.750 300 E HN 0.562 nan 8.360 nan 0.000 0.452 301 G N 1.183 109.886 108.800 -0.162 0.000 2.422 301 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.218 301 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.218 301 G C 1.443 176.142 174.900 -0.335 0.000 1.140 301 G CA 0.811 45.632 45.100 -0.466 0.000 0.775 301 G HN 0.217 nan 8.290 nan 0.000 0.545 302 Q N 0.345 120.041 119.800 -0.173 0.000 1.967 302 Q HA -0.144 4.192 4.340 -0.006 0.000 0.202 302 Q C 2.618 178.516 176.000 -0.171 0.000 0.985 302 Q CA 2.078 57.784 55.803 -0.161 0.000 0.839 302 Q CB -0.201 28.476 28.738 -0.102 0.000 0.906 302 Q HN 0.269 nan 8.270 nan 0.000 0.423 303 K N 0.596 120.917 120.400 -0.132 0.000 2.362 303 K HA -0.119 4.197 4.320 -0.006 0.000 0.202 303 K C 0.853 177.364 176.600 -0.148 0.000 1.045 303 K CA 1.449 57.665 56.287 -0.117 0.000 0.936 303 K CB -0.326 32.125 32.500 -0.083 0.000 0.747 303 K HN 0.531 nan 8.250 nan 0.000 0.467 304 D N -1.853 118.433 120.400 -0.189 0.000 2.398 304 D HA 0.189 4.825 4.640 -0.006 0.000 0.210 304 D C 1.184 177.133 176.300 -0.584 0.000 1.094 304 D CA 0.770 54.612 54.000 -0.263 0.000 0.839 304 D CB 0.825 41.599 40.800 -0.044 0.000 0.963 304 D HN 0.392 nan 8.370 nan 0.000 0.506 305 G N 0.580 109.098 108.800 -0.470 0.000 2.176 305 G HA2 -0.342 3.615 3.960 -0.006 0.000 0.253 305 G HA3 -0.342 3.615 3.960 -0.006 0.000 0.253 305 G C 0.805 175.390 174.900 -0.524 0.000 0.979 305 G CA 0.191 45.001 45.100 -0.483 0.000 0.641 305 G HN 0.293 nan 8.290 nan 0.000 0.530 306 F N -0.387 119.333 119.950 -0.384 0.000 2.219 306 F HA 0.348 4.871 4.527 -0.006 0.000 0.294 306 F C 1.123 176.715 175.800 -0.346 0.000 1.086 306 F CA 0.460 58.156 58.000 -0.506 0.000 1.330 306 F CB 0.001 38.404 39.000 -0.996 0.000 1.047 306 F HN 0.187 nan 8.300 nan 0.000 0.495 307 Y N 0.793 120.954 120.300 -0.233 0.000 2.854 307 Y HA 0.428 4.974 4.550 -0.006 0.000 0.330 307 Y C 0.482 176.112 175.900 -0.450 0.000 1.037 307 Y CA -1.306 56.441 58.100 -0.589 0.000 1.263 307 Y CB -0.051 37.794 38.460 -1.024 0.000 1.120 307 Y HN -0.033 nan 8.280 nan 0.000 0.532 308 L N 0.678 121.880 121.223 -0.036 0.000 2.624 308 L HA 0.236 4.572 4.340 -0.006 0.000 0.222 308 L C -0.644 176.059 176.870 -0.279 0.000 1.046 308 L CA 0.270 54.920 54.840 -0.316 0.000 0.872 308 L CB 0.577 42.154 42.059 -0.802 0.000 1.190 308 L HN 0.286 nan 8.230 nan 0.000 0.487 309 Y N 0.332 120.888 120.300 0.428 0.000 2.646 309 Y HA 0.392 4.938 4.550 -0.006 0.000 0.334 309 Y C -2.504 173.440 175.900 0.073 0.000 1.004 309 Y CA -3.472 54.764 58.100 0.226 0.000 1.301 309 Y CB 0.267 38.816 38.460 0.149 0.000 1.093 309 Y HN -0.165 nan 8.280 nan 0.000 0.530 310 P HA -0.005 nan 4.420 nan 0.000 0.263 310 P C 0.387 177.610 177.300 -0.127 0.000 1.195 310 P CA 0.705 63.604 63.100 -0.335 0.000 0.762 310 P CB 0.608 32.201 31.700 -0.179 0.000 0.799 311 D N 3.546 123.847 120.400 -0.165 0.000 3.039 311 D HA -0.200 4.436 4.640 -0.006 0.000 0.222 311 D C 1.017 177.312 176.300 -0.008 0.000 1.179 311 D CA 2.143 56.098 54.000 -0.075 0.000 0.880 311 D CB -1.549 39.211 40.800 -0.066 0.000 1.115 311 D HN 0.756 nan 8.370 nan 0.000 0.416 312 G N -1.106 107.721 108.800 0.044 0.000 2.148 312 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.254 312 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.254 312 G C 0.359 175.287 174.900 0.046 0.000 0.981 312 G CA 0.893 46.032 45.100 0.065 0.000 0.670 312 G HN 0.554 nan 8.290 nan 0.000 0.528 313 K N -0.700 119.751 120.400 0.085 0.000 2.185 313 K HA 0.734 5.050 4.320 -0.006 0.000 0.240 313 K C 1.515 178.230 176.600 0.192 0.000 0.983 313 K CA 0.123 56.462 56.287 0.088 0.000 0.873 313 K CB 0.983 33.523 32.500 0.065 0.000 1.118 313 K HN -0.003 nan 8.250 nan 0.000 0.441 314 T N -0.865 113.796 114.554 0.177 0.000 3.009 314 T HA -0.074 4.272 4.350 -0.006 0.000 0.258 314 T C 0.140 174.983 174.700 0.239 0.000 1.063 314 T CA 0.693 62.951 62.100 0.264 0.000 1.139 314 T CB -0.331 68.636 68.868 0.165 0.000 0.890 314 T HN 0.534 nan 8.240 nan 0.000 0.471 315 H N 2.636 121.758 119.070 0.086 0.000 3.160 315 H HA 0.339 4.891 4.556 -0.006 0.000 0.257 315 H C -0.344 174.998 175.328 0.023 0.000 1.140 315 H CA -0.553 55.518 56.048 0.039 0.000 1.492 315 H CB -0.532 29.230 29.762 0.000 0.000 1.529 315 H HN -0.035 nan 8.280 nan 0.000 0.490 316 N N 6.514 125.045 118.700 -0.280 0.000 2.527 316 N HA 0.257 4.993 4.740 -0.006 0.000 0.236 316 N C -2.668 172.611 175.510 -0.384 0.000 0.999 316 N CA -2.036 50.856 53.050 -0.263 0.000 0.935 316 N CB 0.678 39.148 38.487 -0.028 0.000 1.132 316 N HN 0.434 nan 8.380 nan 0.000 0.511 317 P HA -0.065 nan 4.420 nan 0.000 0.261 317 P C -0.740 176.501 177.300 -0.098 0.000 1.173 317 P CA 0.183 63.092 63.100 -0.318 0.000 0.760 317 P CB 0.360 31.895 31.700 -0.274 0.000 0.783 318 D N 2.532 122.903 120.400 -0.048 0.000 2.371 318 D HA 0.060 4.696 4.640 -0.006 0.000 0.256 318 D C 0.300 176.603 176.300 0.005 0.000 1.193 318 D CA 0.128 54.121 54.000 -0.013 0.000 0.881 318 D CB 0.134 40.933 40.800 -0.002 0.000 1.143 318 D HN 0.260 nan 8.370 nan 0.000 0.473 319 L N 3.464 124.692 121.223 0.009 0.000 2.910 319 L HA 0.116 4.452 4.340 -0.006 0.000 0.252 319 L C 1.756 178.628 176.870 0.004 0.000 1.195 319 L CA -0.168 54.681 54.840 0.014 0.000 1.003 319 L CB 0.090 42.159 42.059 0.017 0.000 1.328 319 L HN 0.473 nan 8.230 nan 0.000 0.540 320 T N -0.526 114.029 114.554 0.000 0.000 2.684 320 T HA -0.195 4.151 4.350 -0.006 0.000 0.267 320 T C 1.784 176.485 174.700 0.002 0.000 1.036 320 T CA 1.409 63.507 62.100 -0.003 0.000 1.148 320 T CB 0.055 68.919 68.868 -0.006 0.000 0.863 320 T HN 0.252 nan 8.240 nan 0.000 0.436 321 E N 0.586 120.789 120.200 0.005 0.000 2.072 321 E HA -0.045 4.301 4.350 -0.006 0.000 0.191 321 E C 2.229 178.842 176.600 0.023 0.000 0.985 321 E CA 0.658 57.063 56.400 0.008 0.000 0.801 321 E CB -0.421 29.283 29.700 0.007 0.000 0.750 321 E HN 0.271 nan 8.360 nan 0.000 0.452 322 L N 0.577 121.815 121.223 0.026 0.000 2.012 322 L HA -0.082 4.254 4.340 -0.006 0.000 0.210 322 L C 2.222 179.119 176.870 0.045 0.000 1.073 322 L CA 2.369 57.232 54.840 0.039 0.000 0.748 322 L CB -1.083 40.993 42.059 0.027 0.000 0.891 322 L HN 0.147 nan 8.230 nan 0.000 0.431 323 G N -1.246 107.568 108.800 0.023 0.000 2.440 323 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.218 323 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.218 323 G C 1.584 176.507 174.900 0.039 0.000 1.154 323 G CA 0.931 46.042 45.100 0.019 0.000 0.767 323 G HN 0.645 nan 8.290 nan 0.000 0.552 324 A N 0.633 123.474 122.820 0.034 0.000 1.873 324 A HA 0.014 4.331 4.320 -0.006 0.000 0.215 324 A C 2.145 179.772 177.584 0.071 0.000 1.186 324 A CA 1.964 54.024 52.037 0.038 0.000 0.616 324 A CB -0.515 18.492 19.000 0.011 0.000 0.823 324 A HN 0.467 nan 8.150 nan 0.000 0.442 325 E N -0.003 120.245 120.200 0.080 0.000 2.085 325 E HA -0.251 4.095 4.350 -0.006 0.000 0.194 325 E C 1.653 178.426 176.600 0.288 0.000 0.994 325 E CA 1.550 58.047 56.400 0.160 0.000 0.801 325 E CB -0.128 29.678 29.700 0.176 0.000 0.743 325 E HN 0.557 nan 8.360 nan 0.000 0.453 326 N N 0.285 119.109 118.700 0.207 0.000 2.244 326 N HA -0.103 4.633 4.740 -0.006 0.000 0.183 326 N C 1.868 177.487 175.510 0.182 0.000 1.016 326 N CA 0.712 53.889 53.050 0.212 0.000 0.866 326 N CB -0.151 38.409 38.487 0.120 0.000 0.980 326 N HN 0.252 nan 8.380 nan 0.000 0.430 327 L N -0.583 120.714 121.223 0.125 0.000 2.093 327 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 327 L C 2.137 179.049 176.870 0.070 0.000 1.085 327 L CA 0.979 55.868 54.840 0.083 0.000 0.755 327 L CB -0.482 41.610 42.059 0.055 0.000 0.904 327 L HN 0.158 nan 8.230 nan 0.000 0.435 328 Y N -0.262 119.999 120.300 -0.066 0.000 2.256 328 Y HA -0.278 4.269 4.550 -0.006 0.000 0.288 328 Y C 2.054 177.775 175.900 -0.299 0.000 1.155 328 Y CA 1.690 59.656 58.100 -0.223 0.000 1.203 328 Y CB -0.006 38.241 38.460 -0.355 0.000 0.980 328 Y HN -0.003 nan 8.280 nan 0.000 0.530 329 F N -0.802 119.228 119.950 0.133 0.000 2.453 329 F HA 0.125 4.648 4.527 -0.006 0.000 0.284 329 F C 1.416 177.250 175.800 0.057 0.000 1.065 329 F CA 0.452 58.508 58.000 0.092 0.000 1.411 329 F CB -0.936 38.164 39.000 0.166 0.000 1.131 329 F HN -0.135 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 4.336 4.340 -0.006 0.000 0.214 330 Q CA 0.000 55.886 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