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 3bkq_1_X DATA FIRST_RESID 6 DATA SEQUENCE APTLPASIFR AYDIRGVVGD TLTAETAYWI GRAIGSESLA RGEPCVAVGR DATA SEQUENCE DGRLSGPELV KQLIQGLVDC GCQVSDVGMV PTPVLYYAAN VLEGKSGVML DATA SEQUENCE TGXHNPPDYN GFKIVVAGET LANEQIQALR ERIEKNDLAS GVGSVEQVDI DATA SEQUENCE LPRYFKQIRD DIAMAKPMKV VVDCGNGVAG VIAPQLIEAL GCSVIPLYCE DATA SEQUENCE VDGNFPNHHP DPGKPENLKD LIAKVKAENA DLGLAFDGDG DRVGVVTNTG DATA SEQUENCE TIIYPDRLLM LFAKDVVSRN PGADIIFDVK CTRRLIALIS GYGGRPVMWK DATA SEQUENCE TGHSLIKKKM KETGALLAGE MSGHVFFKER WFGFDDGIYS AARLLEILSQ DATA SEQUENCE DQRDSEHVFS AFGSDISTPE INITVTEDSK FAIIEALQRD AQWGEGNITT DATA SEQUENCE LDGVRVDYPK GWGLVRASNT TPVLVLRFEA DTEEELERIK TVFRNQLKAV DATA SEQUENCE DSSLPVPF 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.181 177.584 -0.672 0.000 1.274 6 A CA 0.000 51.252 52.037 -1.308 0.000 0.836 6 A CB 0.000 18.377 19.000 -1.038 0.000 0.831 7 P HA 0.564 nan 4.420 nan 0.000 0.279 7 P C -0.345 176.838 177.300 -0.194 0.000 1.282 7 P CA -0.103 62.840 63.100 -0.260 0.000 0.788 7 P CB 0.459 32.086 31.700 -0.123 0.000 1.139 8 T N 1.118 115.614 114.554 -0.096 0.000 2.794 8 T HA 0.336 4.685 4.350 -0.002 0.000 0.304 8 T C 0.424 175.124 174.700 0.000 0.000 0.973 8 T CA -0.310 61.755 62.100 -0.058 0.000 0.972 8 T CB -0.521 68.322 68.868 -0.043 0.000 0.952 8 T HN 0.147 nan 8.240 nan 0.000 0.509 9 L N 5.187 126.431 121.223 0.034 0.000 2.418 9 L HA 0.397 4.736 4.340 -0.002 0.000 0.265 9 L C -1.525 175.432 176.870 0.145 0.000 1.143 9 L CA -2.147 52.773 54.840 0.133 0.000 0.809 9 L CB 0.069 42.289 42.059 0.268 0.000 1.124 9 L HN 0.333 nan 8.230 nan 0.000 0.456 10 P HA 0.112 nan 4.420 nan 0.000 0.276 10 P C -0.035 177.408 177.300 0.239 0.000 1.235 10 P CA -0.331 62.856 63.100 0.146 0.000 0.772 10 P CB 1.374 33.139 31.700 0.108 0.000 0.871 11 A N 3.222 126.148 122.820 0.175 0.000 2.066 11 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 11 A C 2.137 179.874 177.584 0.254 0.000 1.157 11 A CA 1.594 53.756 52.037 0.208 0.000 0.670 11 A CB -1.191 17.856 19.000 0.078 0.000 0.804 11 A HN 0.637 nan 8.150 nan 0.000 0.453 12 S N 1.062 116.865 115.700 0.173 0.000 2.399 12 S HA -0.203 4.266 4.470 -0.002 0.000 0.231 12 S C 1.872 176.550 174.600 0.130 0.000 1.022 12 S CA 1.296 59.575 58.200 0.132 0.000 0.983 12 S CB -1.052 62.202 63.200 0.089 0.000 0.803 12 S HN 0.913 nan 8.310 nan 0.000 0.480 13 I N -2.155 118.484 120.570 0.116 0.000 2.614 13 I HA 0.185 4.355 4.170 -0.002 0.000 0.258 13 I C -0.130 175.915 176.117 -0.121 0.000 1.189 13 I CA 0.422 61.711 61.300 -0.019 0.000 1.462 13 I CB -0.557 37.378 38.000 -0.109 0.000 1.092 13 I HN 0.029 nan 8.210 nan 0.000 0.442 14 F N 3.076 123.067 119.950 0.067 0.000 2.405 14 F HA 0.476 5.002 4.527 -0.001 0.000 0.358 14 F C 0.796 176.622 175.800 0.044 0.000 1.151 14 F CA -0.241 57.793 58.000 0.057 0.000 1.161 14 F CB 0.284 39.305 39.000 0.036 0.000 1.245 14 F HN -0.065 nan 8.300 nan 0.000 0.545 15 R N 0.997 121.580 120.500 0.139 0.000 2.944 15 R HA 0.724 5.063 4.340 -0.002 0.000 0.233 15 R C 1.187 177.492 176.300 0.008 0.000 1.346 15 R CA -0.436 55.701 56.100 0.062 0.000 1.082 15 R CB 0.455 30.773 30.300 0.031 0.000 1.434 15 R HN 0.541 nan 8.270 nan 0.000 0.510 16 A N 0.158 122.887 122.820 -0.152 0.000 1.877 16 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 16 A C 1.024 178.501 177.584 -0.179 0.000 1.186 16 A CA 1.548 53.415 52.037 -0.283 0.000 0.620 16 A CB -0.437 18.185 19.000 -0.630 0.000 0.822 16 A HN 0.698 nan 8.150 nan 0.000 0.443 17 Y N -0.569 119.794 120.300 0.104 0.000 2.453 17 Y HA 0.344 4.893 4.550 -0.002 0.000 0.247 17 Y C 0.107 176.128 175.900 0.203 0.000 1.124 17 Y CA -0.935 57.212 58.100 0.079 0.000 1.243 17 Y CB 0.112 38.585 38.460 0.021 0.000 1.213 17 Y HN 0.529 nan 8.280 nan 0.000 0.523 18 D N -0.864 119.706 120.400 0.283 0.000 2.768 18 D HA 0.393 5.032 4.640 -0.002 0.000 0.327 18 D C -1.210 175.191 176.300 0.168 0.000 1.302 18 D CA -0.644 53.518 54.000 0.270 0.000 0.897 18 D CB 0.841 41.832 40.800 0.318 0.000 1.420 18 D HN -0.070 nan 8.370 nan 0.000 0.494 19 I N -0.672 119.996 120.570 0.164 0.000 2.404 19 I HA 0.759 4.928 4.170 -0.002 0.000 0.293 19 I C 0.073 176.262 176.117 0.121 0.000 0.992 19 I CA -0.677 60.662 61.300 0.065 0.000 1.149 19 I CB 1.451 39.432 38.000 -0.031 0.000 1.315 19 I HN 0.678 nan 8.210 nan 0.000 0.446 20 R N 3.845 124.384 120.500 0.064 0.000 2.651 20 R HA 0.921 5.260 4.340 -0.002 0.000 0.278 20 R C -0.713 175.624 176.300 0.062 0.000 1.010 20 R CA -0.301 55.849 56.100 0.085 0.000 0.896 20 R CB 1.675 32.049 30.300 0.123 0.000 1.211 20 R HN 0.962 nan 8.270 nan 0.000 0.456 21 G N -0.267 108.558 108.800 0.042 0.000 2.660 21 G HA2 0.533 4.492 3.960 -0.002 0.000 0.290 21 G HA3 0.533 4.492 3.960 -0.002 0.000 0.290 21 G C -1.555 173.253 174.900 -0.154 0.000 1.432 21 G CA -0.254 44.829 45.100 -0.028 0.000 0.807 21 G HN 0.899 nan 8.290 nan 0.000 0.485 22 V N 1.035 120.797 119.914 -0.254 0.000 2.385 22 V HA 0.317 4.436 4.120 -0.002 0.000 0.269 22 V C 0.655 176.641 176.094 -0.181 0.000 1.043 22 V CA -0.563 61.511 62.300 -0.378 0.000 0.906 22 V CB 1.087 32.646 31.823 -0.440 0.000 0.995 22 V HN 0.561 nan 8.190 nan 0.000 0.467 23 V N 5.105 124.933 119.914 -0.144 0.000 2.763 23 V HA 0.395 4.515 4.120 -0.002 0.000 0.306 23 V C 1.577 177.637 176.094 -0.056 0.000 1.059 23 V CA 1.392 63.649 62.300 -0.073 0.000 1.138 23 V CB 0.329 32.118 31.823 -0.057 0.000 0.940 23 V HN 1.244 nan 8.190 nan 0.000 0.489 24 G N 3.158 111.942 108.800 -0.026 0.000 2.234 24 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 24 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 24 G C 0.429 175.319 174.900 -0.015 0.000 0.987 24 G CA 0.925 46.016 45.100 -0.016 0.000 0.625 24 G HN 0.853 nan 8.290 nan 0.000 0.532 25 D N -0.680 119.702 120.400 -0.030 0.000 3.013 25 D HA 0.136 4.776 4.640 -0.002 0.000 0.235 25 D C 2.405 178.698 176.300 -0.012 0.000 1.540 25 D CA 2.224 56.208 54.000 -0.028 0.000 1.303 25 D CB -0.541 40.226 40.800 -0.056 0.000 0.980 25 D HN 0.433 nan 8.370 nan 0.000 0.250 26 T N -1.218 113.320 114.554 -0.026 0.000 3.107 26 T HA 0.249 4.598 4.350 -0.002 0.000 0.249 26 T C 0.275 174.987 174.700 0.019 0.000 1.096 26 T CA -0.274 61.828 62.100 0.002 0.000 1.012 26 T CB 0.093 68.958 68.868 -0.004 0.000 0.977 26 T HN 0.105 nan 8.240 nan 0.000 0.527 27 L N 2.489 123.717 121.223 0.010 0.000 2.457 27 L HA 0.619 4.959 4.340 -0.002 0.000 0.266 27 L C -0.440 176.457 176.870 0.046 0.000 0.979 27 L CA -0.160 54.705 54.840 0.043 0.000 0.857 27 L CB 1.768 43.842 42.059 0.024 0.000 1.213 27 L HN 0.370 nan 8.230 nan 0.000 0.418 28 T N 0.937 115.540 114.554 0.082 0.000 2.910 28 T HA 0.745 5.094 4.350 -0.002 0.000 0.287 28 T C 1.135 175.896 174.700 0.102 0.000 1.050 28 T CA -0.204 61.940 62.100 0.074 0.000 1.011 28 T CB 1.459 70.373 68.868 0.075 0.000 1.195 28 T HN 0.577 nan 8.240 nan 0.000 0.540 29 A N 0.335 123.203 122.820 0.080 0.000 1.917 29 A HA 0.031 4.350 4.320 -0.002 0.000 0.219 29 A C 2.536 180.193 177.584 0.122 0.000 1.182 29 A CA 2.617 54.705 52.037 0.085 0.000 0.633 29 A CB -1.877 17.151 19.000 0.047 0.000 0.819 29 A HN 1.220 nan 8.150 nan 0.000 0.448 30 E N -0.894 119.388 120.200 0.137 0.000 2.077 30 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 30 E C 2.017 178.825 176.600 0.347 0.000 0.989 30 E CA 2.018 58.551 56.400 0.221 0.000 0.800 30 E CB -1.733 28.112 29.700 0.240 0.000 0.746 30 E HN 0.674 nan 8.360 nan 0.000 0.452 31 T N 0.361 115.081 114.554 0.276 0.000 2.684 31 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 31 T C 2.385 177.225 174.700 0.233 0.000 1.036 31 T CA 1.828 64.091 62.100 0.272 0.000 1.148 31 T CB -0.467 68.517 68.868 0.195 0.000 0.863 31 T HN 0.615 nan 8.240 nan 0.000 0.436 32 A N 0.451 123.414 122.820 0.239 0.000 1.933 32 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 32 A C 2.087 179.726 177.584 0.093 0.000 1.175 32 A CA 1.506 53.705 52.037 0.271 0.000 0.628 32 A CB -0.995 18.212 19.000 0.346 0.000 0.814 32 A HN 0.603 nan 8.150 nan 0.000 0.444 33 Y N -0.948 119.326 120.300 -0.043 0.000 2.089 33 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 33 Y C 2.149 177.876 175.900 -0.288 0.000 1.139 33 Y CA 2.095 60.053 58.100 -0.236 0.000 1.123 33 Y CB -0.560 37.645 38.460 -0.424 0.000 0.980 33 Y HN 0.433 nan 8.280 nan 0.000 0.493 34 W N 0.317 121.666 121.300 0.082 0.000 2.358 34 W HA -0.152 4.507 4.660 -0.002 0.000 0.303 34 W C 2.374 178.828 176.519 -0.108 0.000 1.208 34 W CA 1.307 58.648 57.345 -0.005 0.000 1.274 34 W CB -0.524 29.011 29.460 0.126 0.000 1.138 34 W HN 0.053 nan 8.180 nan 0.000 0.515 35 I N 0.449 121.048 120.570 0.049 0.000 2.151 35 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 35 I C 2.696 178.669 176.117 -0.240 0.000 1.080 35 I CA 1.752 62.947 61.300 -0.174 0.000 1.339 35 I CB -1.142 36.502 38.000 -0.592 0.000 1.039 35 I HN 0.116 nan 8.210 nan 0.000 0.409 36 G N 0.271 108.905 108.800 -0.278 0.000 2.418 36 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 36 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 36 G C 1.774 176.521 174.900 -0.254 0.000 1.158 36 G CA 0.331 45.280 45.100 -0.252 0.000 0.771 36 G HN 0.135 nan 8.290 nan 0.000 0.545 37 R N 0.854 121.146 120.500 -0.348 0.000 2.083 37 R HA -0.031 4.308 4.340 -0.002 0.000 0.237 37 R C 2.960 179.226 176.300 -0.056 0.000 1.137 37 R CA 1.468 57.437 56.100 -0.219 0.000 0.951 37 R CB -1.239 28.989 30.300 -0.121 0.000 0.851 37 R HN 0.351 nan 8.270 nan 0.000 0.434 38 A N 0.701 123.518 122.820 -0.006 0.000 1.902 38 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 38 A C 2.358 179.938 177.584 -0.007 0.000 1.181 38 A CA 1.285 53.334 52.037 0.020 0.000 0.623 38 A CB -0.474 18.560 19.000 0.056 0.000 0.818 38 A HN 0.243 nan 8.150 nan 0.000 0.443 39 I N -0.354 120.192 120.570 -0.039 0.000 2.315 39 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 39 I C 2.674 178.775 176.117 -0.026 0.000 1.117 39 I CA 0.977 62.260 61.300 -0.028 0.000 1.404 39 I CB -0.596 37.378 38.000 -0.042 0.000 1.071 39 I HN 0.379 nan 8.210 nan 0.000 0.419 40 G N 0.364 109.136 108.800 -0.046 0.000 2.418 40 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 40 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 40 G C 1.754 176.641 174.900 -0.022 0.000 1.158 40 G CA 1.017 46.093 45.100 -0.040 0.000 0.771 40 G HN 0.388 nan 8.290 nan 0.000 0.545 41 S N 0.711 116.402 115.700 -0.015 0.000 2.368 41 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 41 S C 2.141 176.741 174.600 0.001 0.000 1.030 41 S CA 1.554 59.753 58.200 -0.001 0.000 0.999 41 S CB -0.220 62.986 63.200 0.010 0.000 0.844 41 S HN 0.512 nan 8.310 nan 0.000 0.459 42 E N 1.765 121.966 120.200 0.002 0.000 2.106 42 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 42 E C 2.117 178.719 176.600 0.003 0.000 0.984 42 E CA 1.326 57.729 56.400 0.004 0.000 0.806 42 E CB -0.519 29.187 29.700 0.010 0.000 0.750 42 E HN 0.343 nan 8.360 nan 0.000 0.458 43 S N -0.791 114.909 115.700 0.001 0.000 2.383 43 S HA -0.062 4.407 4.470 -0.002 0.000 0.227 43 S C 1.887 176.486 174.600 -0.002 0.000 1.026 43 S CA 1.051 59.251 58.200 0.001 0.000 0.981 43 S CB -0.288 62.911 63.200 -0.001 0.000 0.818 43 S HN 0.368 nan 8.310 nan 0.000 0.472 44 L N 1.113 122.334 121.223 -0.004 0.000 2.093 44 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 44 L C 2.957 179.826 176.870 -0.001 0.000 1.085 44 L CA 1.141 55.979 54.840 -0.003 0.000 0.755 44 L CB -0.674 41.383 42.059 -0.004 0.000 0.904 44 L HN 0.409 nan 8.230 nan 0.000 0.435 45 A N 0.119 122.939 122.820 -0.000 0.000 1.978 45 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 45 A C 2.170 179.754 177.584 -0.000 0.000 1.170 45 A CA 1.361 53.398 52.037 0.000 0.000 0.636 45 A CB -0.428 18.572 19.000 0.001 0.000 0.810 45 A HN 0.380 nan 8.150 nan 0.000 0.448 46 R N -1.194 119.306 120.500 0.000 0.000 2.335 46 R HA 0.214 4.553 4.340 -0.002 0.000 0.223 46 R C 1.061 177.360 176.300 -0.001 0.000 0.940 46 R CA 0.499 56.599 56.100 0.000 0.000 1.086 46 R CB -0.197 30.104 30.300 0.002 0.000 1.073 46 R HN 0.688 nan 8.270 nan 0.000 0.504 47 G N 2.022 110.821 108.800 -0.002 0.000 2.147 47 G HA2 -0.285 3.675 3.960 -0.002 0.000 0.244 47 G HA3 -0.285 3.675 3.960 -0.002 0.000 0.244 47 G C -0.242 174.656 174.900 -0.004 0.000 1.005 47 G CA 0.238 45.336 45.100 -0.003 0.000 0.713 47 G HN 0.340 nan 8.290 nan 0.000 0.515 48 E N 0.428 120.625 120.200 -0.004 0.000 2.255 48 E HA 0.562 4.911 4.350 -0.002 0.000 0.245 48 E C -1.163 175.433 176.600 -0.007 0.000 0.909 48 E CA -2.404 53.992 56.400 -0.006 0.000 0.747 48 E CB 1.459 31.157 29.700 -0.005 0.000 1.215 48 E HN 0.139 nan 8.360 nan 0.000 0.424 49 P HA 0.069 nan 4.420 nan 0.000 0.235 49 P C -0.169 177.123 177.300 -0.012 0.000 1.177 49 P CA -0.008 63.086 63.100 -0.010 0.000 0.785 49 P CB 0.270 31.965 31.700 -0.009 0.000 0.885 50 C N 1.162 120.454 119.300 -0.013 0.000 2.325 50 C HA 0.474 4.933 4.460 -0.002 0.000 0.347 50 C C 0.353 175.334 174.990 -0.017 0.000 1.263 50 C CA -0.392 58.616 59.018 -0.016 0.000 1.806 50 C CB 0.301 28.030 27.740 -0.019 0.000 2.405 50 C HN -0.003 nan 8.230 nan 0.000 0.537 51 V N 3.759 123.663 119.914 -0.016 0.000 2.482 51 V HA 0.581 4.700 4.120 -0.002 0.000 0.295 51 V C 0.480 176.565 176.094 -0.015 0.000 1.026 51 V CA -0.390 61.902 62.300 -0.013 0.000 0.856 51 V CB 1.235 33.053 31.823 -0.009 0.000 1.001 51 V HN 1.044 nan 8.190 nan 0.000 0.424 52 A N 4.558 127.366 122.820 -0.020 0.000 2.407 52 A HA 0.695 5.014 4.320 -0.002 0.000 0.248 52 A C -0.295 177.281 177.584 -0.014 0.000 1.082 52 A CA -0.130 51.892 52.037 -0.026 0.000 0.785 52 A CB 0.688 19.662 19.000 -0.044 0.000 1.020 52 A HN 0.798 nan 8.150 nan 0.000 0.489 53 V N 1.698 121.601 119.914 -0.017 0.000 2.577 53 V HA 0.695 4.814 4.120 -0.002 0.000 0.303 53 V C 0.556 176.633 176.094 -0.029 0.000 1.042 53 V CA 0.196 62.491 62.300 -0.008 0.000 0.872 53 V CB 1.771 33.596 31.823 0.004 0.000 0.998 53 V HN 1.328 nan 8.190 nan 0.000 0.423 54 G N 4.193 112.968 108.800 -0.042 0.000 2.605 54 G HA2 0.879 4.838 3.960 -0.002 0.000 0.296 54 G HA3 0.879 4.838 3.960 -0.002 0.000 0.296 54 G C -1.157 173.700 174.900 -0.073 0.000 1.304 54 G CA -0.919 44.139 45.100 -0.069 0.000 0.941 54 G HN 0.815 nan 8.290 nan 0.000 0.475 55 R N -0.242 120.210 120.500 -0.080 0.000 2.740 55 R HA 0.618 4.957 4.340 -0.002 0.000 0.273 55 R C -1.218 175.033 176.300 -0.083 0.000 0.998 55 R CA -0.878 55.170 56.100 -0.086 0.000 0.900 55 R CB 1.773 32.028 30.300 -0.075 0.000 1.223 55 R HN 0.562 nan 8.270 nan 0.000 0.466 56 D N 0.644 120.998 120.400 -0.077 0.000 2.507 56 D HA 0.185 4.824 4.640 -0.002 0.000 0.280 56 D C 0.638 176.912 176.300 -0.043 0.000 1.219 56 D CA -0.527 53.441 54.000 -0.052 0.000 1.085 56 D CB 0.118 40.902 40.800 -0.026 0.000 1.134 56 D HN 0.686 nan 8.370 nan 0.000 0.583 57 G N -0.952 107.835 108.800 -0.021 0.000 3.591 57 G HA2 0.145 4.104 3.960 -0.002 0.000 0.282 57 G HA3 0.145 4.104 3.960 -0.002 0.000 0.282 57 G C 0.193 175.033 174.900 -0.100 0.000 1.238 57 G CA -0.525 44.544 45.100 -0.051 0.000 0.993 57 G HN 0.177 nan 8.290 nan 0.000 0.542 58 R N -0.356 120.097 120.500 -0.077 0.000 2.500 58 R HA 0.345 4.685 4.340 -0.002 0.000 0.275 58 R C 1.170 177.401 176.300 -0.114 0.000 1.051 58 R CA -0.691 55.343 56.100 -0.109 0.000 1.088 58 R CB 1.250 31.529 30.300 -0.034 0.000 1.063 58 R HN 0.105 nan 8.270 nan 0.000 0.511 59 L N 0.906 122.049 121.223 -0.132 0.000 2.129 59 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 59 L C 2.103 178.929 176.870 -0.073 0.000 1.087 59 L CA 1.642 56.420 54.840 -0.104 0.000 0.757 59 L CB -0.428 41.572 42.059 -0.100 0.000 0.896 59 L HN 0.721 nan 8.230 nan 0.000 0.434 60 S N -0.898 114.763 115.700 -0.066 0.000 2.593 60 S HA 0.065 4.534 4.470 -0.002 0.000 0.217 60 S C 1.945 176.509 174.600 -0.059 0.000 0.966 60 S CA 0.203 58.370 58.200 -0.055 0.000 0.914 60 S CB -0.119 63.049 63.200 -0.053 0.000 0.776 60 S HN 0.383 nan 8.310 nan 0.000 0.523 61 G N 3.356 112.116 108.800 -0.068 0.000 2.545 61 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 61 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 61 G C -0.665 174.202 174.900 -0.053 0.000 1.218 61 G CA 1.083 46.141 45.100 -0.070 0.000 0.787 61 G HN 0.500 nan 8.290 nan 0.000 0.571 62 P HA -0.012 nan 4.420 nan 0.000 0.216 62 P C 2.048 179.333 177.300 -0.025 0.000 1.154 62 P CA 2.728 65.808 63.100 -0.034 0.000 0.865 62 P CB -0.218 31.462 31.700 -0.035 0.000 0.789 63 E N -0.156 120.030 120.200 -0.024 0.000 2.016 63 E HA -0.106 4.243 4.350 -0.002 0.000 0.190 63 E C 2.037 178.636 176.600 -0.002 0.000 0.985 63 E CA 1.134 57.526 56.400 -0.013 0.000 0.802 63 E CB -1.570 28.122 29.700 -0.014 0.000 0.762 63 E HN 0.153 nan 8.360 nan 0.000 0.448 64 L N 0.142 121.361 121.223 -0.007 0.000 2.093 64 L HA -0.097 4.243 4.340 -0.002 0.000 0.208 64 L C 2.811 179.700 176.870 0.031 0.000 1.085 64 L CA 1.108 55.956 54.840 0.014 0.000 0.755 64 L CB -0.215 41.834 42.059 -0.017 0.000 0.904 64 L HN 0.338 nan 8.230 nan 0.000 0.435 65 V N 0.030 119.944 119.914 0.000 0.000 2.469 65 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 65 V C 2.585 178.696 176.094 0.029 0.000 1.064 65 V CA 1.604 63.912 62.300 0.014 0.000 1.066 65 V CB -0.317 31.496 31.823 -0.015 0.000 0.667 65 V HN 0.399 nan 8.190 nan 0.000 0.461 66 K N -0.412 120.000 120.400 0.020 0.000 2.103 66 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 66 K C 2.114 178.740 176.600 0.044 0.000 1.048 66 K CA 1.441 57.741 56.287 0.022 0.000 0.930 66 K CB -0.548 31.960 32.500 0.012 0.000 0.716 66 K HN 0.491 nan 8.250 nan 0.000 0.444 67 Q N 0.517 120.355 119.800 0.065 0.000 2.083 67 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 67 Q C 2.250 178.302 176.000 0.086 0.000 0.969 67 Q CA 0.686 56.553 55.803 0.107 0.000 0.838 67 Q CB -0.635 28.174 28.738 0.119 0.000 0.900 67 Q HN 0.222 nan 8.270 nan 0.000 0.436 68 L N 0.792 122.072 121.223 0.095 0.000 1.990 68 L HA -0.171 4.168 4.340 -0.002 0.000 0.213 68 L C 2.139 179.007 176.870 -0.004 0.000 1.072 68 L CA 1.623 56.508 54.840 0.075 0.000 0.755 68 L CB -0.682 41.505 42.059 0.213 0.000 0.889 68 L HN 0.133 nan 8.230 nan 0.000 0.432 69 I N -0.879 119.701 120.570 0.016 0.000 2.163 69 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 69 I C 2.600 178.702 176.117 -0.023 0.000 1.085 69 I CA 1.580 62.877 61.300 -0.005 0.000 1.347 69 I CB -0.335 37.668 38.000 0.004 0.000 1.044 69 I HN 0.422 nan 8.210 nan 0.000 0.408 70 Q N 1.153 120.956 119.800 0.006 0.000 2.096 70 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 70 Q C 2.111 178.072 176.000 -0.065 0.000 0.982 70 Q CA 2.222 58.047 55.803 0.037 0.000 0.850 70 Q CB -0.711 28.111 28.738 0.140 0.000 0.901 70 Q HN 0.505 nan 8.270 nan 0.000 0.422 71 G N 0.154 108.760 108.800 -0.322 0.000 2.440 71 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 71 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 71 G C 1.319 175.979 174.900 -0.400 0.000 1.154 71 G CA 1.011 45.609 45.100 -0.837 0.000 0.767 71 G HN 0.386 nan 8.290 nan 0.000 0.552 72 L N 0.165 121.257 121.223 -0.220 0.000 2.056 72 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 72 L C 2.962 179.782 176.870 -0.084 0.000 1.078 72 L CA 0.361 55.127 54.840 -0.122 0.000 0.749 72 L CB -0.494 41.522 42.059 -0.073 0.000 0.901 72 L HN 0.074 nan 8.230 nan 0.000 0.433 73 V N -0.439 119.435 119.914 -0.067 0.000 2.490 73 V HA -0.269 3.850 4.120 -0.002 0.000 0.250 73 V C 1.722 177.799 176.094 -0.028 0.000 1.061 73 V CA 1.711 63.990 62.300 -0.034 0.000 1.064 73 V CB -0.482 31.332 31.823 -0.015 0.000 0.670 73 V HN 0.412 nan 8.190 nan 0.000 0.461 74 D N -1.278 119.096 120.400 -0.043 0.000 2.363 74 D HA -0.033 4.606 4.640 -0.002 0.000 0.226 74 D C 1.794 178.081 176.300 -0.021 0.000 1.020 74 D CA 0.604 54.596 54.000 -0.013 0.000 0.892 74 D CB -0.089 40.728 40.800 0.028 0.000 0.900 74 D HN 0.454 nan 8.370 nan 0.000 0.531 75 C N -0.820 118.453 119.300 -0.044 0.000 2.563 75 C HA 0.335 4.794 4.460 -0.002 0.000 0.268 75 C C 1.894 176.877 174.990 -0.012 0.000 1.365 75 C CA 0.533 59.536 59.018 -0.025 0.000 1.754 75 C CB -0.420 27.297 27.740 -0.039 0.000 1.932 75 C HN 0.526 nan 8.230 nan 0.000 0.536 76 G N -0.693 108.098 108.800 -0.014 0.000 2.159 76 G HA2 -0.217 3.743 3.960 -0.002 0.000 0.227 76 G HA3 -0.217 3.743 3.960 -0.002 0.000 0.227 76 G C 0.052 174.944 174.900 -0.013 0.000 0.986 76 G CA -0.009 45.086 45.100 -0.009 0.000 0.651 76 G HN 0.473 nan 8.290 nan 0.000 0.523 77 C N 1.230 120.518 119.300 -0.020 0.000 2.652 77 C HA 0.488 4.947 4.460 -0.002 0.000 0.412 77 C C 1.001 175.981 174.990 -0.017 0.000 1.294 77 C CA -0.128 58.878 59.018 -0.020 0.000 2.127 77 C CB 0.704 28.428 27.740 -0.026 0.000 2.691 77 C HN 0.574 nan 8.230 nan 0.000 0.615 78 Q N 1.585 121.376 119.800 -0.015 0.000 2.377 78 Q HA 0.386 4.725 4.340 -0.002 0.000 0.249 78 Q C -0.702 175.288 176.000 -0.016 0.000 1.005 78 Q CA -0.183 55.612 55.803 -0.014 0.000 0.912 78 Q CB 0.757 29.488 28.738 -0.012 0.000 1.223 78 Q HN 0.565 nan 8.270 nan 0.000 0.459 79 V N 2.101 122.006 119.914 -0.015 0.000 2.465 79 V HA 0.199 4.318 4.120 -0.002 0.000 0.279 79 V C 0.151 176.235 176.094 -0.015 0.000 1.045 79 V CA -0.437 61.853 62.300 -0.016 0.000 0.938 79 V CB 1.705 33.519 31.823 -0.015 0.000 0.986 79 V HN 0.649 nan 8.190 nan 0.000 0.467 80 S N 2.976 118.666 115.700 -0.018 0.000 2.461 80 S HA 0.230 4.699 4.470 -0.002 0.000 0.322 80 S C -0.382 174.206 174.600 -0.019 0.000 1.063 80 S CA -0.460 57.728 58.200 -0.019 0.000 1.120 80 S CB 0.487 63.672 63.200 -0.025 0.000 0.968 80 S HN 0.847 nan 8.310 nan 0.000 0.467 81 D N 2.882 123.272 120.400 -0.017 0.000 2.365 81 D HA 0.147 4.786 4.640 -0.002 0.000 0.237 81 D C 0.911 177.198 176.300 -0.021 0.000 1.190 81 D CA -0.520 53.469 54.000 -0.018 0.000 0.867 81 D CB 0.940 41.732 40.800 -0.014 0.000 1.050 81 D HN 0.333 nan 8.370 nan 0.000 0.491 82 V N 2.157 122.054 119.914 -0.028 0.000 3.514 82 V HA 0.487 4.606 4.120 -0.002 0.000 0.301 82 V C 1.169 177.242 176.094 -0.036 0.000 1.346 82 V CA 0.555 62.837 62.300 -0.030 0.000 1.156 82 V CB -0.690 31.112 31.823 -0.034 0.000 1.029 82 V HN 0.700 nan 8.190 nan 0.000 0.428 83 G N 1.131 109.910 108.800 -0.035 0.000 2.539 83 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.256 83 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.256 83 G C -0.123 174.747 174.900 -0.049 0.000 1.233 83 G CA 0.328 45.406 45.100 -0.037 0.000 0.936 83 G HN 0.816 nan 8.290 nan 0.000 0.571 84 M N 1.378 120.948 119.600 -0.049 0.000 2.077 84 M HA 0.546 5.025 4.480 -0.002 0.000 0.348 84 M C 0.270 176.529 176.300 -0.068 0.000 1.252 84 M CA -0.558 54.707 55.300 -0.058 0.000 1.096 84 M CB 0.267 32.838 32.600 -0.050 0.000 1.568 84 M HN 1.350 nan 8.290 nan 0.000 0.456 85 V N 3.179 123.039 119.914 -0.090 0.000 3.159 85 V HA 0.793 4.912 4.120 -0.002 0.000 0.308 85 V C -2.978 173.032 176.094 -0.142 0.000 1.190 85 V CA -2.307 59.921 62.300 -0.121 0.000 1.037 85 V CB 1.477 33.213 31.823 -0.146 0.000 1.060 85 V HN 0.623 nan 8.190 nan 0.000 0.437 86 P HA 0.244 nan 4.420 nan 0.000 0.269 86 P C 0.998 178.155 177.300 -0.238 0.000 1.209 86 P CA 0.323 63.319 63.100 -0.173 0.000 0.776 86 P CB 0.503 32.097 31.700 -0.175 0.000 0.876 87 T N 3.941 118.352 114.554 -0.239 0.000 2.620 87 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 87 T C -0.747 173.583 174.700 -0.618 0.000 1.044 87 T CA 2.456 64.303 62.100 -0.421 0.000 1.161 87 T CB -1.843 66.815 68.868 -0.349 0.000 0.862 87 T HN 0.592 nan 8.240 nan 0.000 0.438 88 P HA 0.057 nan 4.420 nan 0.000 0.225 88 P C 1.434 178.590 177.300 -0.240 0.000 1.148 88 P CA 0.655 63.669 63.100 -0.144 0.000 0.779 88 P CB -0.213 31.717 31.700 0.383 0.000 0.780 89 V N 0.592 120.276 119.914 -0.383 0.000 2.591 89 V HA -0.134 3.985 4.120 -0.002 0.000 0.249 89 V C 2.585 178.536 176.094 -0.237 0.000 1.053 89 V CA 1.023 63.042 62.300 -0.468 0.000 1.068 89 V CB -1.013 30.448 31.823 -0.603 0.000 0.689 89 V HN 0.088 nan 8.190 nan 0.000 0.462 90 L N -0.337 120.704 121.223 -0.303 0.000 2.056 90 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 90 L C 2.429 179.166 176.870 -0.223 0.000 1.078 90 L CA 2.224 56.917 54.840 -0.245 0.000 0.749 90 L CB -0.841 41.063 42.059 -0.259 0.000 0.901 90 L HN 0.374 nan 8.230 nan 0.000 0.433 91 Y N -1.498 118.557 120.300 -0.408 0.000 2.207 91 Y HA -0.360 4.189 4.550 -0.001 0.000 0.287 91 Y C 2.651 178.091 175.900 -0.766 0.000 1.156 91 Y CA 1.356 59.051 58.100 -0.676 0.000 1.182 91 Y CB -0.446 37.291 38.460 -1.204 0.000 0.979 91 Y HN 0.250 nan 8.280 nan 0.000 0.521 92 Y N 0.615 120.525 120.300 -0.650 0.000 2.163 92 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 92 Y C 2.436 178.152 175.900 -0.306 0.000 1.136 92 Y CA 0.931 58.791 58.100 -0.400 0.000 1.147 92 Y CB -0.684 37.745 38.460 -0.051 0.000 0.987 92 Y HN 0.047 nan 8.280 nan 0.000 0.509 93 A N 1.080 123.792 122.820 -0.180 0.000 1.884 93 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 93 A C 2.274 179.720 177.584 -0.230 0.000 1.197 93 A CA 2.331 54.246 52.037 -0.204 0.000 0.637 93 A CB -1.690 17.254 19.000 -0.093 0.000 0.827 93 A HN 0.679 nan 8.150 nan 0.000 0.450 94 A N -1.227 121.487 122.820 -0.175 0.000 2.255 94 A HA 0.013 4.332 4.320 -0.002 0.000 0.206 94 A C 1.610 179.100 177.584 -0.156 0.000 1.193 94 A CA 0.999 52.961 52.037 -0.126 0.000 0.794 94 A CB -0.484 18.486 19.000 -0.049 0.000 0.794 94 A HN 0.623 nan 8.150 nan 0.000 0.481 95 N N -0.977 117.548 118.700 -0.291 0.000 2.460 95 N HA 0.002 4.741 4.740 -0.002 0.000 0.193 95 N C 1.469 176.783 175.510 -0.327 0.000 1.080 95 N CA 1.462 54.331 53.050 -0.301 0.000 0.869 95 N CB 0.793 38.988 38.487 -0.486 0.000 1.201 95 N HN 0.474 nan 8.380 nan 0.000 0.457 96 V N -1.417 118.201 119.914 -0.493 0.000 3.621 96 V HA 0.362 4.481 4.120 -0.002 0.000 0.263 96 V C 1.113 177.073 176.094 -0.222 0.000 1.272 96 V CA 0.021 62.094 62.300 -0.378 0.000 1.080 96 V CB -0.004 31.462 31.823 -0.596 0.000 0.816 96 V HN -0.083 nan 8.190 nan 0.000 0.451 97 L N 0.691 121.790 121.223 -0.207 0.000 2.490 97 L HA 0.338 4.677 4.340 -0.002 0.000 0.245 97 L C 2.008 178.829 176.870 -0.081 0.000 1.185 97 L CA 0.430 55.199 54.840 -0.119 0.000 0.813 97 L CB 0.481 42.478 42.059 -0.103 0.000 1.233 97 L HN 0.232 nan 8.230 nan 0.000 0.489 98 E N 0.329 120.496 120.200 -0.054 0.000 2.058 98 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 98 E C 0.745 177.324 176.600 -0.036 0.000 0.997 98 E CA 0.947 57.325 56.400 -0.037 0.000 0.801 98 E CB 0.021 29.705 29.700 -0.027 0.000 0.746 98 E HN 0.760 nan 8.360 nan 0.000 0.450 99 G N -0.310 108.467 108.800 -0.038 0.000 2.476 99 G HA2 0.132 4.092 3.960 -0.002 0.000 0.286 99 G HA3 0.132 4.092 3.960 -0.002 0.000 0.286 99 G C 0.125 175.002 174.900 -0.039 0.000 1.177 99 G CA -0.489 44.592 45.100 -0.032 0.000 0.870 99 G HN 0.037 nan 8.290 nan 0.000 0.528 100 K N 0.333 120.717 120.400 -0.026 0.000 2.373 100 K HA 0.191 4.510 4.320 -0.002 0.000 0.202 100 K C 0.477 177.071 176.600 -0.011 0.000 1.025 100 K CA -0.029 56.245 56.287 -0.023 0.000 1.115 100 K CB 0.797 33.290 32.500 -0.012 0.000 0.858 100 K HN 0.285 nan 8.250 nan 0.000 0.525 101 S N 0.352 116.047 115.700 -0.008 0.000 2.578 101 S HA 0.702 5.171 4.470 -0.002 0.000 0.283 101 S C 0.186 174.792 174.600 0.009 0.000 1.195 101 S CA -0.668 57.536 58.200 0.007 0.000 1.050 101 S CB 1.974 65.178 63.200 0.007 0.000 1.012 101 S HN 0.349 nan 8.310 nan 0.000 0.511 102 G N 0.563 109.385 108.800 0.036 0.000 2.733 102 G HA2 0.579 4.538 3.960 -0.002 0.000 0.297 102 G HA3 0.579 4.538 3.960 -0.002 0.000 0.297 102 G C -1.641 173.306 174.900 0.080 0.000 1.422 102 G CA -0.538 44.587 45.100 0.042 0.000 0.942 102 G HN 0.631 nan 8.290 nan 0.000 0.510 103 V N 1.398 121.353 119.914 0.069 0.000 2.487 103 V HA 0.674 4.793 4.120 -0.002 0.000 0.298 103 V C -0.239 175.900 176.094 0.076 0.000 1.028 103 V CA -0.818 61.550 62.300 0.114 0.000 0.860 103 V CB 1.599 33.509 31.823 0.144 0.000 0.991 103 V HN 0.806 nan 8.190 nan 0.000 0.427 104 M N 5.566 125.211 119.600 0.074 0.000 2.149 104 M HA 0.578 5.057 4.480 -0.002 0.000 0.342 104 M C -1.123 175.157 176.300 -0.034 0.000 1.068 104 M CA -0.711 54.575 55.300 -0.023 0.000 0.991 104 M CB 1.247 33.779 32.600 -0.114 0.000 1.596 104 M HN 0.655 nan 8.290 nan 0.000 0.439 105 L N 5.504 126.663 121.223 -0.106 0.000 2.282 105 L HA 0.629 4.968 4.340 -0.002 0.000 0.287 105 L C -0.753 175.991 176.870 -0.210 0.000 1.075 105 L CA 0.655 55.334 54.840 -0.269 0.000 0.839 105 L CB 0.405 42.307 42.059 -0.262 0.000 1.219 105 L HN 0.849 nan 8.230 nan 0.000 0.434 106 T N 2.793 117.229 114.554 -0.196 0.000 2.923 106 T HA 0.775 5.125 4.350 -0.002 0.000 0.311 106 T C -0.187 174.466 174.700 -0.078 0.000 1.183 106 T CA -0.060 61.976 62.100 -0.108 0.000 1.020 106 T CB 1.206 70.034 68.868 -0.066 0.000 1.165 106 T HN 0.698 nan 8.240 nan 0.000 0.482 110 N N 2.943 121.274 118.700 -0.615 0.000 2.381 110 N HA 0.227 4.966 4.740 -0.002 0.000 0.254 110 N C -2.297 172.907 175.510 -0.509 0.000 1.264 110 N CA -1.272 51.372 53.050 -0.677 0.000 0.942 110 N CB 0.466 38.419 38.487 -0.890 0.000 1.190 110 N HN 0.107 nan 8.380 nan 0.000 0.495 111 P HA -0.043 nan 4.420 nan 0.000 0.268 111 P C -1.532 175.836 177.300 0.112 0.000 1.189 111 P CA -0.459 62.526 63.100 -0.190 0.000 0.771 111 P CB -0.028 31.762 31.700 0.150 0.000 0.822 112 P HA -0.240 nan 4.420 nan 0.000 0.219 112 P C 0.553 177.926 177.300 0.122 0.000 1.153 112 P CA 1.752 64.960 63.100 0.179 0.000 0.865 112 P CB -0.043 31.715 31.700 0.097 0.000 0.788 113 D N -3.272 117.214 120.400 0.144 0.000 2.348 113 D HA -0.001 4.638 4.640 -0.002 0.000 0.211 113 D C 0.312 176.607 176.300 -0.008 0.000 0.998 113 D CA 0.286 54.310 54.000 0.040 0.000 0.873 113 D CB -0.388 40.403 40.800 -0.015 0.000 0.925 113 D HN 0.184 nan 8.370 nan 0.000 0.524 114 Y N 0.693 120.977 120.300 -0.026 0.000 2.304 114 Y HA 0.385 4.934 4.550 -0.002 0.000 0.327 114 Y C 0.966 176.833 175.900 -0.055 0.000 1.209 114 Y CA -0.047 58.028 58.100 -0.042 0.000 1.299 114 Y CB 0.620 39.043 38.460 -0.063 0.000 1.249 114 Y HN -0.209 nan 8.280 nan 0.000 0.519 115 N N -0.606 118.127 118.700 0.054 0.000 3.020 115 N HA 0.688 5.427 4.740 -0.002 0.000 0.248 115 N C -0.754 174.694 175.510 -0.104 0.000 1.480 115 N CA 0.127 53.147 53.050 -0.050 0.000 0.874 115 N CB 2.162 40.579 38.487 -0.116 0.000 1.433 115 N HN 0.824 nan 8.380 nan 0.000 0.530 116 G N -0.585 108.052 108.800 -0.272 0.000 2.335 116 G HA2 0.480 4.439 3.960 -0.002 0.000 0.291 116 G HA3 0.480 4.439 3.960 -0.002 0.000 0.291 116 G C -2.207 172.360 174.900 -0.555 0.000 1.261 116 G CA -0.591 44.333 45.100 -0.293 0.000 0.871 116 G HN 0.258 nan 8.290 nan 0.000 0.491 117 F N 0.398 120.359 119.950 0.018 0.000 2.561 117 F HA 0.664 5.190 4.527 -0.001 0.000 0.313 117 F C 0.106 175.958 175.800 0.086 0.000 1.126 117 F CA -0.756 57.264 58.000 0.034 0.000 0.918 117 F CB 2.774 41.782 39.000 0.014 0.000 1.199 117 F HN 0.169 nan 8.300 nan 0.000 0.444 118 K N 3.912 124.473 120.400 0.269 0.000 2.292 118 K HA 0.784 5.103 4.320 -0.002 0.000 0.257 118 K C -1.292 175.486 176.600 0.297 0.000 0.940 118 K CA -0.566 55.904 56.287 0.305 0.000 0.811 118 K CB 2.303 34.985 32.500 0.303 0.000 1.120 118 K HN 0.499 nan 8.250 nan 0.000 0.428 119 I N 2.307 123.045 120.570 0.280 0.000 2.465 119 I HA 0.322 4.491 4.170 -0.002 0.000 0.291 119 I C -0.859 175.363 176.117 0.174 0.000 1.014 119 I CA -1.083 60.339 61.300 0.202 0.000 1.093 119 I CB 2.026 40.115 38.000 0.149 0.000 1.267 119 I HN 0.160 nan 8.210 nan 0.000 0.431 120 V N 6.731 126.729 119.914 0.141 0.000 2.448 120 V HA 0.491 4.610 4.120 -0.002 0.000 0.295 120 V C -0.403 175.725 176.094 0.057 0.000 1.025 120 V CA -0.683 61.668 62.300 0.086 0.000 0.859 120 V CB 2.132 33.998 31.823 0.071 0.000 0.988 120 V HN 0.424 nan 8.190 nan 0.000 0.431 121 V N 4.003 123.942 119.914 0.040 0.000 2.407 121 V HA 0.673 4.792 4.120 -0.002 0.000 0.291 121 V C 0.549 176.653 176.094 0.016 0.000 1.018 121 V CA -0.105 62.211 62.300 0.026 0.000 0.842 121 V CB 1.215 33.054 31.823 0.027 0.000 0.996 121 V HN 1.324 nan 8.190 nan 0.000 0.426 122 A N 4.195 127.020 122.820 0.010 0.000 2.687 122 A HA 0.075 4.394 4.320 -0.002 0.000 0.299 122 A C 1.756 179.344 177.584 0.006 0.000 1.497 122 A CA 1.343 53.383 52.037 0.005 0.000 0.751 122 A CB -1.497 17.505 19.000 0.003 0.000 1.048 122 A HN 2.619 nan 8.150 nan 0.000 0.464 123 G N -3.020 105.784 108.800 0.007 0.000 2.253 123 G HA2 0.327 4.286 3.960 -0.002 0.000 0.251 123 G HA3 0.327 4.286 3.960 -0.002 0.000 0.251 123 G C 0.489 175.395 174.900 0.011 0.000 0.998 123 G CA 1.512 46.619 45.100 0.011 0.000 0.621 123 G HN 2.576 nan 8.290 nan 0.000 0.524 124 E N 0.674 120.880 120.200 0.011 0.000 2.175 124 E HA 0.705 5.054 4.350 -0.002 0.000 0.278 124 E C -0.014 176.596 176.600 0.017 0.000 0.969 124 E CA 0.207 56.613 56.400 0.010 0.000 0.796 124 E CB 0.916 30.622 29.700 0.010 0.000 1.104 124 E HN 0.597 nan 8.360 nan 0.000 0.395 125 T N 3.178 117.737 114.554 0.008 0.000 2.780 125 T HA 0.419 4.768 4.350 -0.002 0.000 0.294 125 T C 0.515 175.237 174.700 0.037 0.000 0.949 125 T CA -0.324 61.790 62.100 0.024 0.000 1.074 125 T CB -0.078 68.786 68.868 -0.007 0.000 0.910 125 T HN 0.443 nan 8.240 nan 0.000 0.501 126 L N 2.656 123.923 121.223 0.073 0.000 2.397 126 L HA 0.644 4.983 4.340 -0.002 0.000 0.271 126 L C 0.538 177.457 176.870 0.082 0.000 1.148 126 L CA -0.554 54.331 54.840 0.075 0.000 0.825 126 L CB 0.499 42.613 42.059 0.092 0.000 1.117 126 L HN 0.711 nan 8.230 nan 0.000 0.456 127 A N 2.016 124.883 122.820 0.077 0.000 2.556 127 A HA 0.603 4.922 4.320 -0.002 0.000 0.294 127 A C 0.035 177.665 177.584 0.077 0.000 1.091 127 A CA -0.619 51.478 52.037 0.100 0.000 0.704 127 A CB 1.483 20.548 19.000 0.109 0.000 1.300 127 A HN 0.823 nan 8.150 nan 0.000 0.406 128 N N -0.655 118.084 118.700 0.065 0.000 1.613 128 N HA -0.393 4.346 4.740 -0.002 0.000 0.146 128 N C 1.443 176.971 175.510 0.031 0.000 0.527 128 N CA 3.286 56.354 53.050 0.030 0.000 1.174 128 N CB -1.176 37.323 38.487 0.020 0.000 1.340 128 N HN 1.284 nan 8.380 nan 0.000 0.437 129 E N 1.488 121.699 120.200 0.019 0.000 2.150 129 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 129 E C 2.028 178.640 176.600 0.019 0.000 0.985 129 E CA 1.986 58.392 56.400 0.010 0.000 0.814 129 E CB -0.703 28.998 29.700 0.000 0.000 0.752 129 E HN 0.711 nan 8.360 nan 0.000 0.466 130 Q N -0.566 119.254 119.800 0.033 0.000 2.119 130 Q HA -0.043 4.296 4.340 -0.002 0.000 0.201 130 Q C 2.320 178.356 176.000 0.061 0.000 0.972 130 Q CA 1.254 57.080 55.803 0.040 0.000 0.847 130 Q CB -0.090 28.674 28.738 0.044 0.000 0.903 130 Q HN 0.470 nan 8.270 nan 0.000 0.433 131 I N 0.928 121.551 120.570 0.088 0.000 2.202 131 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 131 I C 2.267 178.466 176.117 0.137 0.000 1.091 131 I CA 1.307 62.696 61.300 0.150 0.000 1.368 131 I CB -1.201 36.906 38.000 0.178 0.000 1.058 131 I HN 0.271 nan 8.210 nan 0.000 0.410 132 Q N 0.674 120.510 119.800 0.060 0.000 2.181 132 Q HA -0.129 4.210 4.340 -0.002 0.000 0.205 132 Q C 2.372 178.325 176.000 -0.077 0.000 0.980 132 Q CA 1.702 57.483 55.803 -0.036 0.000 0.862 132 Q CB -0.466 28.252 28.738 -0.033 0.000 0.905 132 Q HN 0.553 nan 8.270 nan 0.000 0.429 133 A N 0.658 123.462 122.820 -0.026 0.000 1.933 133 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 133 A C 2.225 179.786 177.584 -0.038 0.000 1.175 133 A CA 1.003 53.022 52.037 -0.031 0.000 0.628 133 A CB -0.573 18.423 19.000 -0.007 0.000 0.814 133 A HN 0.319 nan 8.150 nan 0.000 0.444 134 L N -1.248 119.971 121.223 -0.007 0.000 2.027 134 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 134 L C 2.719 179.534 176.870 -0.092 0.000 1.074 134 L CA 1.627 56.475 54.840 0.013 0.000 0.745 134 L CB -0.612 41.514 42.059 0.112 0.000 0.898 134 L HN 0.410 nan 8.230 nan 0.000 0.433 135 R N 0.815 121.122 120.500 -0.322 0.000 2.113 135 R HA -0.241 4.098 4.340 -0.002 0.000 0.244 135 R C 2.146 178.213 176.300 -0.388 0.000 1.142 135 R CA 2.215 57.831 56.100 -0.807 0.000 0.953 135 R CB -0.179 29.341 30.300 -1.301 0.000 0.860 135 R HN 0.442 nan 8.270 nan 0.000 0.438 136 E N -0.484 119.568 120.200 -0.248 0.000 2.150 136 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 136 E C 2.220 178.753 176.600 -0.111 0.000 0.985 136 E CA 0.926 57.231 56.400 -0.158 0.000 0.814 136 E CB -0.028 29.604 29.700 -0.113 0.000 0.752 136 E HN 0.324 nan 8.360 nan 0.000 0.466 137 R N 0.406 120.856 120.500 -0.084 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 137 R C 2.303 178.575 176.300 -0.047 0.000 1.136 137 R CA 1.307 57.380 56.100 -0.045 0.000 0.959 137 R CB -0.314 29.978 30.300 -0.013 0.000 0.856 137 R HN 0.216 nan 8.270 nan 0.000 0.437 138 I N 0.596 121.129 120.570 -0.062 0.000 2.252 138 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 138 I C 2.245 178.275 176.117 -0.145 0.000 1.102 138 I CA 1.091 62.343 61.300 -0.080 0.000 1.385 138 I CB -0.265 37.716 38.000 -0.032 0.000 1.064 138 I HN 0.096 nan 8.210 nan 0.000 0.414 139 E N 1.285 121.400 120.200 -0.141 0.000 2.118 139 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 139 E C 1.941 178.477 176.600 -0.107 0.000 0.992 139 E CA 1.320 57.642 56.400 -0.131 0.000 0.804 139 E CB -0.106 29.518 29.700 -0.126 0.000 0.741 139 E HN 0.521 nan 8.360 nan 0.000 0.458 140 K N 0.053 120.400 120.400 -0.089 0.000 2.367 140 K HA 0.069 4.388 4.320 -0.002 0.000 0.194 140 K C 0.104 176.670 176.600 -0.057 0.000 1.027 140 K CA -0.089 56.158 56.287 -0.066 0.000 1.075 140 K CB 0.384 32.852 32.500 -0.052 0.000 0.845 140 K HN -0.033 nan 8.250 nan 0.000 0.529 141 N N 2.261 120.920 118.700 -0.068 0.000 2.725 141 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 141 N C -0.824 174.683 175.510 -0.005 0.000 1.103 141 N CA 1.011 54.034 53.050 -0.044 0.000 0.707 141 N CB -1.238 37.218 38.487 -0.051 0.000 1.043 141 N HN 0.297 nan 8.380 nan 0.000 0.553 142 D N 1.135 121.530 120.400 -0.008 0.000 2.619 142 D HA 0.347 4.986 4.640 -0.002 0.000 0.224 142 D C -0.310 176.004 176.300 0.023 0.000 1.133 142 D CA 0.083 54.085 54.000 0.003 0.000 1.017 142 D CB -0.169 40.625 40.800 -0.010 0.000 1.077 142 D HN 0.311 nan 8.370 nan 0.000 0.503 143 L N 1.385 122.635 121.223 0.045 0.000 2.408 143 L HA 0.685 5.025 4.340 -0.002 0.000 0.268 143 L C 0.344 177.250 176.870 0.059 0.000 0.986 143 L CA -1.339 53.542 54.840 0.070 0.000 0.820 143 L CB 1.945 44.089 42.059 0.142 0.000 1.303 143 L HN 0.121 nan 8.230 nan 0.000 0.411 144 A N 1.811 124.656 122.820 0.041 0.000 2.313 144 A HA 0.768 5.087 4.320 -0.002 0.000 0.261 144 A C -0.188 177.420 177.584 0.039 0.000 1.090 144 A CA -0.201 51.855 52.037 0.030 0.000 0.807 144 A CB 0.670 19.678 19.000 0.014 0.000 1.055 144 A HN 0.634 nan 8.150 nan 0.000 0.492 145 S N -0.942 114.778 115.700 0.033 0.000 2.571 145 S HA 0.794 5.263 4.470 -0.002 0.000 0.284 145 S C -0.077 174.536 174.600 0.022 0.000 1.128 145 S CA 0.004 58.226 58.200 0.036 0.000 0.970 145 S CB 1.836 65.065 63.200 0.048 0.000 1.039 145 S HN 1.637 nan 8.310 nan 0.000 0.485 146 G N 0.383 109.193 108.800 0.017 0.000 2.550 146 G HA2 0.527 4.486 3.960 -0.002 0.000 0.293 146 G HA3 0.527 4.486 3.960 -0.002 0.000 0.293 146 G C -1.885 173.021 174.900 0.009 0.000 1.402 146 G CA -0.524 44.582 45.100 0.011 0.000 0.784 146 G HN 0.609 nan 8.290 nan 0.000 0.482 147 V N 1.656 121.573 119.914 0.006 0.000 2.277 147 V HA 0.613 4.733 4.120 -0.002 0.000 0.269 147 V C 1.134 177.228 176.094 -0.000 0.000 1.036 147 V CA 0.262 62.565 62.300 0.004 0.000 0.821 147 V CB 0.261 32.087 31.823 0.005 0.000 1.052 147 V HN 1.051 nan 8.190 nan 0.000 0.462 148 G N 3.502 112.300 108.800 -0.003 0.000 2.509 148 G HA2 0.690 4.649 3.960 -0.002 0.000 0.269 148 G HA3 0.690 4.649 3.960 -0.002 0.000 0.269 148 G C -0.088 174.808 174.900 -0.006 0.000 1.416 148 G CA 0.146 45.242 45.100 -0.007 0.000 1.052 148 G HN 0.865 nan 8.290 nan 0.000 0.542 149 S N -2.664 113.030 115.700 -0.009 0.000 2.579 149 S HA 0.659 5.128 4.470 -0.002 0.000 0.272 149 S C -1.419 173.176 174.600 -0.009 0.000 1.141 149 S CA -0.721 57.474 58.200 -0.007 0.000 0.843 149 S CB 1.948 65.144 63.200 -0.007 0.000 1.122 149 S HN 0.811 nan 8.310 nan 0.000 0.468 150 V N 1.787 121.696 119.914 -0.008 0.000 2.531 150 V HA 0.680 4.800 4.120 -0.002 0.000 0.301 150 V C -0.560 175.529 176.094 -0.008 0.000 1.034 150 V CA -0.624 61.671 62.300 -0.009 0.000 0.865 150 V CB 1.258 33.076 31.823 -0.008 0.000 0.995 150 V HN 1.083 nan 8.190 nan 0.000 0.424 151 E N 3.623 123.818 120.200 -0.009 0.000 2.256 151 E HA 0.638 4.987 4.350 -0.002 0.000 0.267 151 E C -1.288 175.307 176.600 -0.009 0.000 0.892 151 E CA -1.124 55.271 56.400 -0.009 0.000 0.775 151 E CB 1.898 31.593 29.700 -0.008 0.000 1.207 151 E HN 0.448 nan 8.360 nan 0.000 0.420 152 Q N 1.360 121.155 119.800 -0.008 0.000 2.288 152 Q HA 0.373 4.712 4.340 -0.002 0.000 0.254 152 Q C -0.606 175.390 176.000 -0.007 0.000 0.932 152 Q CA -0.584 55.213 55.803 -0.009 0.000 0.902 152 Q CB 1.841 30.574 28.738 -0.008 0.000 1.203 152 Q HN 0.450 nan 8.270 nan 0.000 0.415 153 V N 2.108 122.018 119.914 -0.007 0.000 2.525 153 V HA 0.126 4.245 4.120 -0.002 0.000 0.299 153 V C -0.651 175.445 176.094 0.003 0.000 1.034 153 V CA -0.899 61.400 62.300 -0.002 0.000 0.863 153 V CB 2.062 33.882 31.823 -0.006 0.000 0.999 153 V HN 0.625 nan 8.190 nan 0.000 0.423 154 D N 3.697 124.104 120.400 0.012 0.000 2.468 154 D HA 0.303 4.943 4.640 -0.002 0.000 0.218 154 D C 0.448 176.773 176.300 0.041 0.000 1.155 154 D CA 0.075 54.085 54.000 0.017 0.000 0.924 154 D CB 1.050 41.857 40.800 0.012 0.000 1.029 154 D HN 0.524 nan 8.370 nan 0.000 0.515 155 I N 3.285 123.884 120.570 0.049 0.000 3.645 155 I HA 0.025 4.194 4.170 -0.002 0.000 0.300 155 I C 1.681 177.889 176.117 0.150 0.000 1.260 155 I CA 0.002 61.366 61.300 0.106 0.000 1.365 155 I CB 0.294 38.358 38.000 0.106 0.000 1.077 155 I HN 0.332 nan 8.210 nan 0.000 0.439 156 L N 2.180 123.457 121.223 0.090 0.000 2.042 156 L HA -0.086 4.253 4.340 -0.002 0.000 0.210 156 L C -0.729 176.260 176.870 0.198 0.000 1.076 156 L CA 2.370 57.278 54.840 0.113 0.000 0.749 156 L CB -1.416 40.672 42.059 0.047 0.000 0.893 156 L HN 0.136 nan 8.230 nan 0.000 0.432 157 P HA -0.160 nan 4.420 nan 0.000 0.220 157 P C 1.455 178.885 177.300 0.217 0.000 1.148 157 P CA 1.254 64.427 63.100 0.121 0.000 0.803 157 P CB -0.075 31.650 31.700 0.041 0.000 0.782 158 R N -1.524 119.117 120.500 0.236 0.000 2.073 158 R HA -0.156 4.183 4.340 -0.002 0.000 0.229 158 R C 2.333 178.819 176.300 0.311 0.000 1.120 158 R CA 1.196 57.469 56.100 0.289 0.000 0.967 158 R CB -0.823 29.674 30.300 0.328 0.000 0.862 158 R HN 0.153 nan 8.270 nan 0.000 0.436 159 Y N 0.215 120.559 120.300 0.072 0.000 2.089 159 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 159 Y C 1.966 177.868 175.900 0.005 0.000 1.139 159 Y CA 2.094 60.026 58.100 -0.280 0.000 1.123 159 Y CB -0.645 37.641 38.460 -0.290 0.000 0.980 159 Y HN 0.089 nan 8.280 nan 0.000 0.493 160 F N 1.409 121.425 119.950 0.110 0.000 2.063 160 F HA -0.369 4.157 4.527 -0.002 0.000 0.298 160 F C 2.575 178.364 175.800 -0.018 0.000 1.105 160 F CA 2.666 60.685 58.000 0.033 0.000 1.215 160 F CB -0.454 38.598 39.000 0.088 0.000 0.972 160 F HN 0.062 nan 8.300 nan 0.000 0.483 161 K N -0.127 120.460 120.400 0.312 0.000 2.097 161 K HA -0.275 4.044 4.320 -0.002 0.000 0.206 161 K C 2.218 178.869 176.600 0.085 0.000 1.049 161 K CA 1.617 58.029 56.287 0.208 0.000 0.933 161 K CB -0.301 32.331 32.500 0.220 0.000 0.717 161 K HN 0.413 nan 8.250 nan 0.000 0.442 162 Q N 1.027 120.880 119.800 0.088 0.000 2.030 162 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 162 Q C 1.890 177.930 176.000 0.067 0.000 0.986 162 Q CA 2.122 57.999 55.803 0.123 0.000 0.843 162 Q CB -0.112 28.745 28.738 0.198 0.000 0.904 162 Q HN 0.409 nan 8.270 nan 0.000 0.420 163 I N -0.239 120.281 120.570 -0.083 0.000 2.142 163 I HA -0.285 3.884 4.170 -0.002 0.000 0.240 163 I C 2.695 178.707 176.117 -0.175 0.000 1.078 163 I CA 1.445 62.651 61.300 -0.156 0.000 1.343 163 I CB -0.480 37.306 38.000 -0.358 0.000 1.046 163 I HN 0.254 nan 8.210 nan 0.000 0.405 164 R N 1.067 121.418 120.500 -0.249 0.000 2.096 164 R HA -0.230 4.109 4.340 -0.002 0.000 0.240 164 R C 1.932 178.176 176.300 -0.093 0.000 1.139 164 R CA 2.278 58.248 56.100 -0.215 0.000 0.952 164 R CB -0.256 29.896 30.300 -0.247 0.000 0.854 164 R HN 0.335 nan 8.270 nan 0.000 0.436 165 D N -0.189 120.190 120.400 -0.035 0.000 2.182 165 D HA -0.165 4.474 4.640 -0.002 0.000 0.201 165 D C 1.240 177.535 176.300 -0.009 0.000 0.986 165 D CA 1.401 55.401 54.000 -0.001 0.000 0.847 165 D CB -0.220 40.601 40.800 0.035 0.000 0.942 165 D HN 0.336 nan 8.370 nan 0.000 0.467 166 D N -1.040 119.352 120.400 -0.013 0.000 2.367 166 D HA 0.015 4.654 4.640 -0.002 0.000 0.207 166 D C 0.136 176.400 176.300 -0.060 0.000 1.034 166 D CA -0.047 53.947 54.000 -0.011 0.000 0.861 166 D CB 0.512 41.336 40.800 0.040 0.000 0.943 166 D HN -0.072 nan 8.370 nan 0.000 0.515 167 I N 1.306 121.816 120.570 -0.100 0.000 2.428 167 I HA 0.522 4.691 4.170 -0.002 0.000 0.296 167 I C -0.068 175.988 176.117 -0.102 0.000 0.985 167 I CA -0.927 60.288 61.300 -0.142 0.000 1.260 167 I CB 1.149 39.026 38.000 -0.206 0.000 1.389 167 I HN -0.088 nan 8.210 nan 0.000 0.484 168 A N 7.520 130.284 122.820 -0.094 0.000 2.651 168 A HA 0.583 4.902 4.320 -0.002 0.000 0.290 168 A C -0.371 177.174 177.584 -0.064 0.000 1.185 168 A CA -0.594 51.404 52.037 -0.066 0.000 0.746 168 A CB 0.656 19.626 19.000 -0.050 0.000 1.213 168 A HN 0.692 nan 8.150 nan 0.000 0.429 169 M N 1.714 121.278 119.600 -0.060 0.000 2.233 169 M HA 0.325 4.804 4.480 -0.002 0.000 0.350 169 M C 1.320 177.598 176.300 -0.036 0.000 1.176 169 M CA 0.092 55.362 55.300 -0.050 0.000 1.150 169 M CB 1.599 34.171 32.600 -0.047 0.000 1.530 169 M HN 0.767 nan 8.290 nan 0.000 0.459 170 A N 3.404 126.205 122.820 -0.032 0.000 2.115 170 A HA 0.098 4.417 4.320 -0.002 0.000 0.211 170 A C 0.455 178.026 177.584 -0.022 0.000 1.169 170 A CA 0.684 52.705 52.037 -0.027 0.000 0.787 170 A CB 0.244 19.227 19.000 -0.028 0.000 0.858 170 A HN 0.817 nan 8.150 nan 0.000 0.474 171 K N -1.047 119.340 120.400 -0.021 0.000 2.533 171 K HA 0.617 4.936 4.320 -0.002 0.000 0.272 171 K C -3.561 173.030 176.600 -0.014 0.000 0.985 171 K CA -1.984 54.293 56.287 -0.016 0.000 0.876 171 K CB 1.296 33.787 32.500 -0.015 0.000 1.452 171 K HN -0.182 nan 8.250 nan 0.000 0.439 172 P HA 0.306 nan 4.420 nan 0.000 0.277 172 P C -1.011 176.286 177.300 -0.004 0.000 1.240 172 P CA -0.444 62.652 63.100 -0.006 0.000 0.798 172 P CB 0.657 32.356 31.700 -0.002 0.000 0.979 173 M N 0.700 120.300 119.600 -0.001 0.000 2.658 173 M HA 0.422 4.901 4.480 -0.002 0.000 0.295 173 M C -0.210 176.094 176.300 0.008 0.000 1.248 173 M CA -0.819 54.483 55.300 0.004 0.000 0.843 173 M CB 2.838 35.441 32.600 0.005 0.000 1.749 173 M HN 0.112 nan 8.290 nan 0.000 0.464 174 K N 1.650 122.055 120.400 0.010 0.000 2.339 174 K HA 0.648 4.967 4.320 -0.002 0.000 0.264 174 K C -1.892 174.716 176.600 0.013 0.000 0.986 174 K CA -0.431 55.863 56.287 0.011 0.000 0.866 174 K CB 1.105 33.609 32.500 0.008 0.000 1.103 174 K HN 0.504 nan 8.250 nan 0.000 0.441 175 V N 4.777 124.702 119.914 0.018 0.000 2.483 175 V HA 0.265 4.385 4.120 -0.002 0.000 0.297 175 V C -0.421 175.687 176.094 0.024 0.000 1.027 175 V CA -1.120 61.194 62.300 0.023 0.000 0.855 175 V CB 1.639 33.483 31.823 0.034 0.000 0.995 175 V HN 0.478 nan 8.190 nan 0.000 0.424 176 V N 5.603 125.525 119.914 0.013 0.000 2.455 176 V HA 0.300 4.419 4.120 -0.002 0.000 0.273 176 V C 0.123 176.233 176.094 0.027 0.000 1.045 176 V CA -0.257 62.048 62.300 0.009 0.000 0.976 176 V CB 1.357 33.174 31.823 -0.010 0.000 0.993 176 V HN 0.614 nan 8.190 nan 0.000 0.475 177 V N 4.404 124.353 119.914 0.057 0.000 2.384 177 V HA 0.419 4.538 4.120 -0.002 0.000 0.287 177 V C -0.388 175.783 176.094 0.128 0.000 1.020 177 V CA -0.456 61.921 62.300 0.129 0.000 0.850 177 V CB 1.798 33.741 31.823 0.199 0.000 0.987 177 V HN 0.928 nan 8.190 nan 0.000 0.436 178 D N 3.490 123.980 120.400 0.150 0.000 2.425 178 D HA 0.317 4.956 4.640 -0.002 0.000 0.240 178 D C 0.185 176.669 176.300 0.307 0.000 1.080 178 D CA -0.298 53.821 54.000 0.198 0.000 0.836 178 D CB 1.802 42.721 40.800 0.199 0.000 1.125 178 D HN 0.488 nan 8.370 nan 0.000 0.525 179 C N 2.429 121.917 119.300 0.313 0.000 2.906 179 C HA 0.394 4.853 4.460 -0.002 0.000 0.274 179 C C 1.670 176.814 174.990 0.256 0.000 1.257 179 C CA 0.104 59.316 59.018 0.323 0.000 1.695 179 C CB -0.835 27.043 27.740 0.229 0.000 1.958 179 C HN 0.899 nan 8.230 nan 0.000 0.619 180 G N 2.440 111.384 108.800 0.239 0.000 2.402 180 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.300 180 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.300 180 G C 0.320 175.286 174.900 0.111 0.000 0.987 180 G CA 1.046 46.154 45.100 0.013 0.000 0.881 180 G HN 0.784 nan 8.290 nan 0.000 0.512 181 N N -2.628 116.193 118.700 0.202 0.000 2.828 181 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 181 N C 1.365 177.080 175.510 0.341 0.000 1.044 181 N CA 1.218 54.410 53.050 0.237 0.000 0.851 181 N CB -1.039 37.569 38.487 0.202 0.000 1.136 181 N HN 1.239 nan 8.380 nan 0.000 0.572 182 G N -0.396 108.622 108.800 0.364 0.000 2.535 182 G HA2 0.348 4.307 3.960 -0.002 0.000 0.282 182 G HA3 0.348 4.307 3.960 -0.002 0.000 0.282 182 G C 0.907 175.907 174.900 0.166 0.000 1.350 182 G CA 0.000 45.315 45.100 0.358 0.000 1.039 182 G HN 0.123 nan 8.290 nan 0.000 0.509 183 V N 0.396 120.373 119.914 0.105 0.000 3.380 183 V HA 0.109 4.228 4.120 -0.002 0.000 0.268 183 V C 2.744 178.829 176.094 -0.015 0.000 1.168 183 V CA 1.775 64.091 62.300 0.026 0.000 1.156 183 V CB -0.590 31.229 31.823 -0.007 0.000 0.785 183 V HN 0.797 nan 8.190 nan 0.000 0.487 184 A N 0.234 123.044 122.820 -0.016 0.000 2.019 184 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 184 A C 2.316 179.837 177.584 -0.105 0.000 1.164 184 A CA 1.560 53.516 52.037 -0.134 0.000 0.644 184 A CB -1.088 17.776 19.000 -0.228 0.000 0.805 184 A HN 0.639 nan 8.150 nan 0.000 0.449 185 G N 0.032 108.827 108.800 -0.007 0.000 2.516 185 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.221 185 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.221 185 G C 1.498 176.400 174.900 0.003 0.000 1.107 185 G CA 1.594 46.705 45.100 0.018 0.000 0.747 185 G HN 1.094 nan 8.290 nan 0.000 0.567 186 V N -2.007 117.899 119.914 -0.014 0.000 2.759 186 V HA 0.206 4.325 4.120 -0.002 0.000 0.256 186 V C 2.005 178.109 176.094 0.016 0.000 1.080 186 V CA 1.982 64.278 62.300 -0.008 0.000 1.101 186 V CB -0.035 31.773 31.823 -0.024 0.000 0.698 186 V HN 0.370 nan 8.190 nan 0.000 0.477 187 I N -1.864 118.716 120.570 0.018 0.000 5.007 187 I HA 0.440 4.609 4.170 -0.002 0.000 0.323 187 I C 2.237 178.396 176.117 0.070 0.000 1.195 187 I CA 0.883 62.242 61.300 0.098 0.000 1.407 187 I CB 0.077 38.175 38.000 0.163 0.000 1.544 187 I HN 0.105 nan 8.210 nan 0.000 0.505 188 A N 2.829 125.604 122.820 -0.074 0.000 1.859 188 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 188 A C -0.307 177.293 177.584 0.026 0.000 1.198 188 A CA 2.422 54.379 52.037 -0.134 0.000 0.629 188 A CB -2.249 16.427 19.000 -0.540 0.000 0.830 188 A HN 0.381 nan 8.150 nan 0.000 0.446 189 P HA -0.188 nan 4.420 nan 0.000 0.215 189 P C 1.208 178.566 177.300 0.098 0.000 1.157 189 P CA 1.752 64.902 63.100 0.084 0.000 0.874 189 P CB -0.257 31.486 31.700 0.072 0.000 0.790 190 Q N -0.642 119.233 119.800 0.125 0.000 2.061 190 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 190 Q C 2.253 178.439 176.000 0.310 0.000 0.984 190 Q CA 1.305 57.230 55.803 0.204 0.000 0.846 190 Q CB -1.299 27.567 28.738 0.212 0.000 0.902 190 Q HN 0.189 nan 8.270 nan 0.000 0.421 191 L N -0.163 121.210 121.223 0.251 0.000 2.044 191 L HA -0.033 4.306 4.340 -0.002 0.000 0.205 191 L C 1.897 178.718 176.870 -0.081 0.000 1.075 191 L CA 1.389 56.202 54.840 -0.045 0.000 0.747 191 L CB -0.340 41.587 42.059 -0.220 0.000 0.903 191 L HN 0.225 nan 8.230 nan 0.000 0.435 192 I N -0.084 120.480 120.570 -0.011 0.000 2.194 192 I HA -0.330 3.839 4.170 -0.002 0.000 0.246 192 I C 2.611 178.734 176.117 0.010 0.000 1.093 192 I CA 1.855 63.154 61.300 -0.001 0.000 1.355 192 I CB -0.486 37.546 38.000 0.053 0.000 1.046 192 I HN 0.471 nan 8.210 nan 0.000 0.413 193 E N 1.189 121.415 120.200 0.045 0.000 2.077 193 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 193 E C 2.253 178.882 176.600 0.048 0.000 0.989 193 E CA 1.441 57.871 56.400 0.050 0.000 0.800 193 E CB -0.037 29.705 29.700 0.069 0.000 0.746 193 E HN 0.518 nan 8.360 nan 0.000 0.452 194 A N 0.886 123.748 122.820 0.071 0.000 2.067 194 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 194 A C 2.135 179.707 177.584 -0.019 0.000 1.158 194 A CA 0.754 52.833 52.037 0.070 0.000 0.661 194 A CB -0.454 18.655 19.000 0.182 0.000 0.801 194 A HN 0.289 nan 8.150 nan 0.000 0.452 195 L N -1.600 119.585 121.223 -0.063 0.000 2.465 195 L HA 0.131 4.470 4.340 -0.002 0.000 0.224 195 L C 1.574 178.420 176.870 -0.040 0.000 1.145 195 L CA 0.709 55.503 54.840 -0.077 0.000 0.834 195 L CB -0.235 41.761 42.059 -0.106 0.000 0.944 195 L HN 0.570 nan 8.230 nan 0.000 0.451 196 G N -1.431 107.359 108.800 -0.017 0.000 2.147 196 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.128 196 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.128 196 G C -0.102 174.797 174.900 -0.002 0.000 1.026 196 G CA -0.439 44.657 45.100 -0.007 0.000 0.693 196 G HN 0.215 nan 8.290 nan 0.000 0.499 197 C N 0.422 119.725 119.300 0.004 0.000 2.399 197 C HA 0.840 5.299 4.460 -0.002 0.000 0.348 197 C C 1.002 176.002 174.990 0.017 0.000 1.183 197 C CA -0.416 58.607 59.018 0.010 0.000 2.023 197 C CB 1.620 29.367 27.740 0.013 0.000 2.361 197 C HN 0.500 nan 8.230 nan 0.000 0.521 198 S N 0.831 116.540 115.700 0.016 0.000 2.475 198 S HA 0.494 4.963 4.470 -0.002 0.000 0.281 198 S C -0.484 174.128 174.600 0.022 0.000 1.198 198 S CA -0.347 57.864 58.200 0.018 0.000 1.063 198 S CB 0.818 64.026 63.200 0.013 0.000 0.972 198 S HN 0.487 nan 8.310 nan 0.000 0.486 199 V N 5.344 125.274 119.914 0.026 0.000 2.384 199 V HA 0.405 4.524 4.120 -0.002 0.000 0.287 199 V C -0.368 175.740 176.094 0.023 0.000 1.020 199 V CA -0.575 61.744 62.300 0.032 0.000 0.850 199 V CB 1.236 33.088 31.823 0.048 0.000 0.987 199 V HN 0.751 nan 8.190 nan 0.000 0.436 200 I N 8.810 129.390 120.570 0.016 0.000 2.301 200 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 200 I C -2.126 173.990 176.117 -0.001 0.000 1.046 200 I CA -1.614 59.687 61.300 0.001 0.000 1.282 200 I CB 1.536 39.531 38.000 -0.009 0.000 1.409 200 I HN 0.438 nan 8.210 nan 0.000 0.484 201 P HA 0.327 nan 4.420 nan 0.000 0.288 201 P C -0.989 176.268 177.300 -0.071 0.000 1.267 201 P CA -0.433 62.663 63.100 -0.005 0.000 0.815 201 P CB 1.712 33.420 31.700 0.012 0.000 0.989 202 L N 4.778 125.945 121.223 -0.093 0.000 2.372 202 L HA 0.341 4.680 4.340 -0.002 0.000 0.274 202 L C -0.229 176.530 176.870 -0.185 0.000 0.988 202 L CA -0.847 53.806 54.840 -0.311 0.000 0.833 202 L CB 0.790 42.645 42.059 -0.339 0.000 1.236 202 L HN 0.501 nan 8.230 nan 0.000 0.410 203 Y N 1.640 121.969 120.300 0.048 0.000 3.234 203 Y HA -0.312 4.237 4.550 -0.002 0.000 0.207 203 Y C 1.297 177.228 175.900 0.050 0.000 1.316 203 Y CA -0.287 57.829 58.100 0.027 0.000 1.309 203 Y CB -1.983 36.457 38.460 -0.034 0.000 1.408 203 Y HN 0.598 nan 8.280 nan 0.000 0.544 204 C N -0.254 119.132 119.300 0.143 0.000 2.799 204 C HA 0.225 4.684 4.460 -0.002 0.000 0.267 204 C C 1.690 176.732 174.990 0.087 0.000 1.257 204 C CA 0.706 59.792 59.018 0.112 0.000 1.702 204 C CB -0.910 26.878 27.740 0.080 0.000 1.934 204 C HN 0.643 nan 8.230 nan 0.000 0.594 205 E N 0.782 121.033 120.200 0.086 0.000 2.290 205 E HA 0.407 4.756 4.350 -0.002 0.000 0.277 205 E C -0.284 176.347 176.600 0.052 0.000 1.035 205 E CA -0.039 56.394 56.400 0.056 0.000 0.873 205 E CB 0.364 30.092 29.700 0.047 0.000 1.029 205 E HN 0.310 nan 8.360 nan 0.000 0.419 206 V N 4.063 123.993 119.914 0.026 0.000 2.403 206 V HA 0.221 4.340 4.120 -0.002 0.000 0.265 206 V C -0.195 175.875 176.094 -0.040 0.000 1.034 206 V CA 0.116 62.421 62.300 0.008 0.000 1.036 206 V CB 0.459 32.279 31.823 -0.004 0.000 1.032 206 V HN 0.833 nan 8.190 nan 0.000 0.478 207 D N 4.052 124.406 120.400 -0.077 0.000 2.575 207 D HA 0.353 4.992 4.640 -0.002 0.000 0.250 207 D C 0.990 177.035 176.300 -0.424 0.000 1.279 207 D CA -0.182 53.719 54.000 -0.164 0.000 0.925 207 D CB 1.887 42.633 40.800 -0.092 0.000 1.261 207 D HN 0.436 nan 8.370 nan 0.000 0.567 208 G N 2.934 111.454 108.800 -0.468 0.000 2.625 208 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.214 208 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.214 208 G C 1.114 175.551 174.900 -0.772 0.000 1.132 208 G CA 0.021 44.665 45.100 -0.759 0.000 0.782 208 G HN 0.477 nan 8.290 nan 0.000 0.538 209 N N 0.582 119.006 118.700 -0.459 0.000 2.494 209 N HA -0.031 4.708 4.740 -0.002 0.000 0.182 209 N C 0.001 175.451 175.510 -0.101 0.000 1.076 209 N CA 0.063 52.975 53.050 -0.229 0.000 0.908 209 N CB -0.105 38.316 38.487 -0.110 0.000 0.967 209 N HN 0.224 nan 8.380 nan 0.000 0.449 210 F N 0.194 120.147 119.950 0.006 0.000 2.829 210 F HA -0.153 4.373 4.527 -0.002 0.000 0.237 210 F C -1.409 174.386 175.800 -0.008 0.000 1.017 210 F CA -0.363 57.647 58.000 0.016 0.000 0.882 210 F CB -1.676 37.386 39.000 0.102 0.000 0.795 210 F HN 0.187 nan 8.300 nan 0.000 0.848 211 P HA 0.006 nan 4.420 nan 0.000 0.249 211 P C 0.622 177.876 177.300 -0.076 0.000 1.241 211 P CA 0.787 63.888 63.100 0.002 0.000 0.781 211 P CB 0.462 32.154 31.700 -0.014 0.000 1.088 212 N N 0.052 118.648 118.700 -0.173 0.000 2.871 212 N HA 0.084 4.823 4.740 -0.002 0.000 0.204 212 N C 0.137 175.481 175.510 -0.276 0.000 1.233 212 N CA 0.344 53.158 53.050 -0.395 0.000 1.124 212 N CB -0.131 37.743 38.487 -1.022 0.000 1.414 212 N HN 0.313 nan 8.380 nan 0.000 0.511 213 H N -1.019 117.891 119.070 -0.266 0.000 2.690 213 H HA 0.454 5.009 4.556 -0.002 0.000 0.368 213 H C -0.752 174.551 175.328 -0.042 0.000 1.150 213 H CA -0.671 55.288 56.048 -0.148 0.000 1.174 213 H CB 0.119 29.814 29.762 -0.113 0.000 1.684 213 H HN 0.186 nan 8.280 nan 0.000 0.538 214 H N 2.496 121.603 119.070 0.062 0.000 3.001 214 H HA 0.065 4.620 4.556 -0.001 0.000 0.334 214 H C -1.879 173.445 175.328 -0.007 0.000 1.034 214 H CA -1.685 54.295 56.048 -0.113 0.000 1.420 214 H CB 0.784 30.474 29.762 -0.121 0.000 1.405 214 H HN 0.563 nan 8.280 nan 0.000 0.593 215 P HA -0.002 nan 4.420 nan 0.000 0.244 215 P C -0.794 176.517 177.300 0.018 0.000 1.769 215 P CA 0.247 63.331 63.100 -0.025 0.000 1.102 215 P CB -0.022 31.566 31.700 -0.186 0.000 1.937 216 D N 3.819 124.260 120.400 0.069 0.000 2.429 216 D HA 0.143 4.782 4.640 -0.002 0.000 0.255 216 D C -1.781 174.492 176.300 -0.046 0.000 1.257 216 D CA -2.080 51.921 54.000 0.002 0.000 0.890 216 D CB 1.197 42.044 40.800 0.078 0.000 1.267 216 D HN 0.071 nan 8.370 nan 0.000 0.521 217 P HA 0.064 nan 4.420 nan 0.000 0.239 217 P C 1.258 178.507 177.300 -0.086 0.000 1.184 217 P CA 0.270 63.319 63.100 -0.084 0.000 0.760 217 P CB 0.318 31.962 31.700 -0.094 0.000 0.884 218 G N -0.174 108.571 108.800 -0.091 0.000 2.511 218 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.217 218 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.217 218 G C 0.858 175.738 174.900 -0.033 0.000 1.133 218 G CA 0.223 45.285 45.100 -0.064 0.000 0.792 218 G HN 0.503 nan 8.290 nan 0.000 0.539 219 K N 1.146 121.520 120.400 -0.044 0.000 2.234 219 K HA 0.592 4.911 4.320 -0.002 0.000 0.277 219 K C -1.624 174.941 176.600 -0.057 0.000 1.038 219 K CA -1.659 54.609 56.287 -0.032 0.000 0.888 219 K CB 0.998 33.486 32.500 -0.021 0.000 1.091 219 K HN -0.019 nan 8.250 nan 0.000 0.467 220 P HA -0.237 nan 4.420 nan 0.000 0.220 220 P C 1.054 178.303 177.300 -0.085 0.000 1.148 220 P CA 1.240 64.301 63.100 -0.066 0.000 0.803 220 P CB 0.416 32.085 31.700 -0.051 0.000 0.782 221 E N -0.542 119.612 120.200 -0.076 0.000 2.274 221 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 221 E C 0.856 177.369 176.600 -0.146 0.000 0.996 221 E CA 0.924 57.275 56.400 -0.083 0.000 0.840 221 E CB -0.927 28.740 29.700 -0.055 0.000 0.772 221 E HN 0.222 nan 8.360 nan 0.000 0.491 222 N N 0.679 119.254 118.700 -0.208 0.000 2.521 222 N HA 0.059 4.798 4.740 -0.002 0.000 0.188 222 N C 1.340 176.549 175.510 -0.503 0.000 1.146 222 N CA 0.494 53.260 53.050 -0.473 0.000 0.893 222 N CB 0.224 38.500 38.487 -0.352 0.000 0.975 222 N HN 0.331 nan 8.380 nan 0.000 0.451 223 L N -0.514 120.563 121.223 -0.244 0.000 2.731 223 L HA 0.178 4.517 4.340 -0.002 0.000 0.240 223 L C 2.353 179.167 176.870 -0.094 0.000 1.120 223 L CA 0.086 54.834 54.840 -0.153 0.000 0.913 223 L CB -0.204 41.782 42.059 -0.122 0.000 1.213 223 L HN -0.010 nan 8.230 nan 0.000 0.515 224 K N 0.582 120.930 120.400 -0.086 0.000 2.059 224 K HA -0.265 4.054 4.320 -0.002 0.000 0.212 224 K C 1.571 178.171 176.600 0.001 0.000 1.050 224 K CA 2.489 58.753 56.287 -0.038 0.000 0.927 224 K CB -0.873 31.612 32.500 -0.026 0.000 0.714 224 K HN 0.258 nan 8.250 nan 0.000 0.447 225 D N -0.287 120.141 120.400 0.047 0.000 2.149 225 D HA -0.044 4.595 4.640 -0.002 0.000 0.201 225 D C 1.904 178.232 176.300 0.048 0.000 0.972 225 D CA 1.105 55.167 54.000 0.103 0.000 0.835 225 D CB -0.187 40.788 40.800 0.291 0.000 0.966 225 D HN 0.307 nan 8.370 nan 0.000 0.476 226 L N 0.636 121.881 121.223 0.036 0.000 2.056 226 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 226 L C 2.036 178.894 176.870 -0.020 0.000 1.078 226 L CA 1.324 56.165 54.840 0.001 0.000 0.749 226 L CB -0.412 41.645 42.059 -0.004 0.000 0.901 226 L HN -0.032 nan 8.230 nan 0.000 0.433 227 I N -0.209 120.344 120.570 -0.028 0.000 2.127 227 I HA -0.330 3.839 4.170 -0.002 0.000 0.241 227 I C 2.631 178.734 176.117 -0.024 0.000 1.075 227 I CA 1.354 62.633 61.300 -0.035 0.000 1.334 227 I CB -0.710 37.263 38.000 -0.045 0.000 1.040 227 I HN 0.391 nan 8.210 nan 0.000 0.405 228 A N 0.563 123.375 122.820 -0.013 0.000 1.877 228 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 228 A C 2.267 179.845 177.584 -0.010 0.000 1.186 228 A CA 2.101 54.133 52.037 -0.008 0.000 0.620 228 A CB -0.498 18.505 19.000 0.004 0.000 0.822 228 A HN 0.251 nan 8.150 nan 0.000 0.443 229 K N -0.179 120.213 120.400 -0.013 0.000 2.097 229 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 229 K C 1.679 178.267 176.600 -0.019 0.000 1.049 229 K CA 1.689 57.963 56.287 -0.022 0.000 0.933 229 K CB -0.712 31.765 32.500 -0.039 0.000 0.717 229 K HN 0.188 nan 8.250 nan 0.000 0.442 230 V N 0.992 120.895 119.914 -0.019 0.000 2.343 230 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 230 V C 2.122 178.208 176.094 -0.013 0.000 1.051 230 V CA 1.935 64.225 62.300 -0.016 0.000 1.036 230 V CB -0.321 31.490 31.823 -0.020 0.000 0.654 230 V HN 0.346 nan 8.190 nan 0.000 0.451 231 K N -0.014 120.377 120.400 -0.014 0.000 2.031 231 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 231 K C 2.352 178.947 176.600 -0.008 0.000 1.049 231 K CA 1.273 57.554 56.287 -0.011 0.000 0.939 231 K CB -0.442 32.050 32.500 -0.013 0.000 0.717 231 K HN 0.429 nan 8.250 nan 0.000 0.438 232 A N 1.788 124.603 122.820 -0.008 0.000 1.917 232 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 232 A C 1.635 179.216 177.584 -0.006 0.000 1.182 232 A CA 1.681 53.714 52.037 -0.006 0.000 0.633 232 A CB -0.213 18.783 19.000 -0.007 0.000 0.819 232 A HN 0.187 nan 8.150 nan 0.000 0.448 233 E N -0.137 120.058 120.200 -0.007 0.000 2.463 233 E HA 0.043 4.392 4.350 -0.002 0.000 0.193 233 E C -0.347 176.251 176.600 -0.003 0.000 1.041 233 E CA -0.180 56.217 56.400 -0.005 0.000 0.879 233 E CB -0.257 29.438 29.700 -0.008 0.000 0.997 233 E HN 0.584 nan 8.360 nan 0.000 0.478 234 N N 1.006 119.705 118.700 -0.002 0.000 2.716 234 N HA -0.202 4.537 4.740 -0.002 0.000 0.250 234 N C -0.055 175.456 175.510 0.002 0.000 1.033 234 N CA 0.866 53.916 53.050 0.000 0.000 0.727 234 N CB -1.043 37.445 38.487 0.002 0.000 0.950 234 N HN 0.186 nan 8.380 nan 0.000 0.541 235 A N -0.056 122.764 122.820 0.000 0.000 2.313 235 A HA 0.255 4.574 4.320 -0.002 0.000 0.261 235 A C 1.150 178.738 177.584 0.007 0.000 1.090 235 A CA -0.146 51.893 52.037 0.003 0.000 0.807 235 A CB 0.514 19.514 19.000 0.000 0.000 1.055 235 A HN 0.174 nan 8.150 nan 0.000 0.492 236 D N -1.112 119.295 120.400 0.011 0.000 2.289 236 D HA 0.200 4.839 4.640 -0.002 0.000 0.207 236 D C -0.171 176.143 176.300 0.025 0.000 0.966 236 D CA 1.054 55.065 54.000 0.018 0.000 0.868 236 D CB 0.214 41.024 40.800 0.017 0.000 0.943 236 D HN 0.271 nan 8.370 nan 0.000 0.514 237 L N -0.817 120.417 121.223 0.019 0.000 2.612 237 L HA 0.529 4.868 4.340 -0.002 0.000 0.256 237 L C -1.279 175.591 176.870 0.000 0.000 0.949 237 L CA -0.575 54.277 54.840 0.020 0.000 0.867 237 L CB 2.139 44.220 42.059 0.037 0.000 1.417 237 L HN -0.100 nan 8.230 nan 0.000 0.414 238 G N 3.280 112.068 108.800 -0.020 0.000 2.461 238 G HA2 0.701 4.660 3.960 -0.002 0.000 0.323 238 G HA3 0.701 4.660 3.960 -0.002 0.000 0.323 238 G C -1.789 173.068 174.900 -0.072 0.000 1.229 238 G CA -0.517 44.560 45.100 -0.038 0.000 0.941 238 G HN 0.594 nan 8.290 nan 0.000 0.477 239 L N 1.025 122.192 121.223 -0.093 0.000 2.386 239 L HA 0.794 5.133 4.340 -0.002 0.000 0.271 239 L C 0.014 176.706 176.870 -0.298 0.000 0.993 239 L CA -0.970 53.737 54.840 -0.222 0.000 0.819 239 L CB 2.438 44.369 42.059 -0.213 0.000 1.294 239 L HN 0.671 nan 8.230 nan 0.000 0.414 240 A N 2.686 125.232 122.820 -0.456 0.000 2.398 240 A HA 0.851 5.170 4.320 -0.002 0.000 0.301 240 A C -1.446 175.826 177.584 -0.520 0.000 1.041 240 A CA -0.335 51.504 52.037 -0.330 0.000 0.711 240 A CB 0.956 19.885 19.000 -0.118 0.000 1.240 240 A HN 0.455 nan 8.150 nan 0.000 0.420 241 F N 1.792 121.776 119.950 0.057 0.000 2.492 241 F HA 0.430 4.956 4.527 -0.002 0.000 0.327 241 F C 0.780 176.597 175.800 0.029 0.000 1.079 241 F CA -0.613 57.408 58.000 0.035 0.000 0.967 241 F CB 1.505 40.533 39.000 0.047 0.000 1.169 241 F HN 0.727 nan 8.300 nan 0.000 0.472 242 D N 0.971 121.463 120.400 0.153 0.000 2.393 242 D HA 0.110 4.749 4.640 -0.002 0.000 0.246 242 D C 1.429 177.785 176.300 0.092 0.000 1.275 242 D CA -0.110 53.934 54.000 0.075 0.000 0.979 242 D CB 0.441 41.238 40.800 -0.005 0.000 1.101 242 D HN 0.620 nan 8.370 nan 0.000 0.505 243 G N 0.059 108.880 108.800 0.035 0.000 2.513 243 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.219 243 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.219 243 G C 0.928 175.875 174.900 0.078 0.000 1.160 243 G CA 1.503 46.623 45.100 0.034 0.000 0.767 243 G HN 0.772 nan 8.290 nan 0.000 0.571 244 D N -1.227 119.202 120.400 0.049 0.000 2.398 244 D HA 0.229 4.868 4.640 -0.002 0.000 0.210 244 D C 1.646 177.941 176.300 -0.008 0.000 1.094 244 D CA 0.828 54.834 54.000 0.010 0.000 0.839 244 D CB -0.212 40.579 40.800 -0.016 0.000 0.963 244 D HN 0.633 nan 8.370 nan 0.000 0.506 245 G N 2.272 111.097 108.800 0.041 0.000 2.175 245 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.244 245 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.244 245 G C 0.609 175.569 174.900 0.100 0.000 0.982 245 G CA 0.493 45.627 45.100 0.058 0.000 0.641 245 G HN 0.498 nan 8.290 nan 0.000 0.527 246 D N -0.207 120.223 120.400 0.050 0.000 2.349 246 D HA 0.165 4.804 4.640 -0.002 0.000 0.224 246 D C 1.047 177.271 176.300 -0.127 0.000 1.029 246 D CA 0.306 54.336 54.000 0.051 0.000 0.879 246 D CB 0.139 41.006 40.800 0.112 0.000 0.906 246 D HN 0.531 nan 8.370 nan 0.000 0.528 247 R N -0.465 119.961 120.500 -0.124 0.000 2.750 247 R HA 0.668 5.007 4.340 -0.002 0.000 0.281 247 R C -1.532 174.772 176.300 0.007 0.000 0.972 247 R CA -0.929 55.058 56.100 -0.189 0.000 0.912 247 R CB 3.070 33.187 30.300 -0.304 0.000 1.187 247 R HN -0.024 nan 8.270 nan 0.000 0.464 248 V N 1.037 120.931 119.914 -0.033 0.000 2.914 248 V HA 0.875 4.994 4.120 -0.002 0.000 0.314 248 V C -0.751 175.246 176.094 -0.161 0.000 1.084 248 V CA -0.449 61.765 62.300 -0.142 0.000 0.963 248 V CB 2.159 33.911 31.823 -0.118 0.000 1.025 248 V HN 0.860 nan 8.190 nan 0.000 0.432 249 G N 3.501 112.157 108.800 -0.240 0.000 2.542 249 G HA2 0.641 4.600 3.960 -0.002 0.000 0.311 249 G HA3 0.641 4.600 3.960 -0.002 0.000 0.311 249 G C -1.684 173.093 174.900 -0.204 0.000 1.298 249 G CA -0.488 44.503 45.100 -0.181 0.000 0.973 249 G HN 0.806 nan 8.290 nan 0.000 0.487 250 V N 1.670 121.473 119.914 -0.185 0.000 2.540 250 V HA 0.607 4.726 4.120 -0.002 0.000 0.302 250 V C -0.383 175.592 176.094 -0.197 0.000 1.035 250 V CA -0.712 61.473 62.300 -0.192 0.000 0.873 250 V CB 1.722 33.409 31.823 -0.227 0.000 0.992 250 V HN 0.560 nan 8.190 nan 0.000 0.428 251 V N 3.566 123.393 119.914 -0.145 0.000 2.604 251 V HA 0.535 4.654 4.120 -0.002 0.000 0.305 251 V C 0.492 176.539 176.094 -0.079 0.000 1.043 251 V CA -0.410 61.815 62.300 -0.124 0.000 0.888 251 V CB 2.539 34.303 31.823 -0.098 0.000 0.995 251 V HN 1.061 nan 8.190 nan 0.000 0.429 252 T N 0.848 115.360 114.554 -0.071 0.000 2.754 252 T HA 0.106 4.455 4.350 -0.002 0.000 0.286 252 T C 1.291 175.985 174.700 -0.010 0.000 0.997 252 T CA 0.031 62.127 62.100 -0.006 0.000 0.982 252 T CB 0.364 69.238 68.868 0.010 0.000 1.027 252 T HN 0.748 nan 8.240 nan 0.000 0.529 253 N N 0.134 118.839 118.700 0.009 0.000 2.443 253 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 253 N C 1.381 176.884 175.510 -0.012 0.000 1.037 253 N CA 1.505 54.556 53.050 0.002 0.000 0.896 253 N CB -0.901 37.596 38.487 0.017 0.000 0.959 253 N HN 0.844 nan 8.380 nan 0.000 0.442 254 T N -5.435 109.103 114.554 -0.027 0.000 3.105 254 T HA 0.482 4.831 4.350 -0.002 0.000 0.253 254 T C 1.235 175.908 174.700 -0.046 0.000 1.047 254 T CA 0.242 62.319 62.100 -0.037 0.000 0.944 254 T CB 0.102 68.938 68.868 -0.053 0.000 1.016 254 T HN 0.360 nan 8.240 nan 0.000 0.544 255 G N 1.220 109.990 108.800 -0.050 0.000 2.176 255 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.232 255 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.232 255 G C 0.169 175.018 174.900 -0.085 0.000 0.986 255 G CA -0.107 44.957 45.100 -0.061 0.000 0.643 255 G HN 0.696 nan 8.290 nan 0.000 0.522 256 T N 2.013 116.510 114.554 -0.095 0.000 2.867 256 T HA 0.414 4.763 4.350 -0.002 0.000 0.297 256 T C 1.051 175.649 174.700 -0.170 0.000 0.989 256 T CA 0.210 62.232 62.100 -0.131 0.000 1.159 256 T CB 0.938 69.731 68.868 -0.125 0.000 0.928 256 T HN 0.348 nan 8.240 nan 0.000 0.538 257 I N 4.228 124.676 120.570 -0.202 0.000 2.533 257 I HA 0.108 4.278 4.170 -0.002 0.000 0.284 257 I C 0.229 176.158 176.117 -0.314 0.000 1.109 257 I CA -0.381 60.776 61.300 -0.238 0.000 1.412 257 I CB 0.402 38.262 38.000 -0.234 0.000 1.396 257 I HN 0.367 nan 8.210 nan 0.000 0.543 258 I N 7.631 128.005 120.570 -0.326 0.000 2.297 258 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 258 I C 0.012 175.997 176.117 -0.220 0.000 1.033 258 I CA -0.669 60.390 61.300 -0.402 0.000 1.253 258 I CB 0.066 37.621 38.000 -0.741 0.000 1.396 258 I HN 0.318 nan 8.210 nan 0.000 0.476 259 Y N 8.691 128.864 120.300 -0.211 0.000 2.610 259 Y HA 0.070 4.620 4.550 -0.001 0.000 0.332 259 Y C -1.029 174.778 175.900 -0.155 0.000 1.201 259 Y CA -1.528 56.484 58.100 -0.146 0.000 1.465 259 Y CB -0.023 38.377 38.460 -0.100 0.000 1.283 259 Y HN 0.451 nan 8.280 nan 0.000 0.563 260 P HA -0.188 nan 4.420 nan 0.000 0.217 260 P C 0.990 178.280 177.300 -0.016 0.000 1.148 260 P CA 1.970 65.070 63.100 -0.001 0.000 0.828 260 P CB 0.246 31.961 31.700 0.026 0.000 0.783 261 D N -0.847 119.540 120.400 -0.021 0.000 2.219 261 D HA -0.156 4.484 4.640 -0.002 0.000 0.205 261 D C 1.965 178.199 176.300 -0.109 0.000 0.970 261 D CA 0.987 54.954 54.000 -0.056 0.000 0.851 261 D CB -0.816 39.945 40.800 -0.065 0.000 0.943 261 D HN 0.033 nan 8.370 nan 0.000 0.488 262 R N -0.170 120.274 120.500 -0.093 0.000 2.073 262 R HA -0.011 4.328 4.340 -0.002 0.000 0.234 262 R C 2.234 178.400 176.300 -0.223 0.000 1.134 262 R CA 0.725 56.722 56.100 -0.172 0.000 0.952 262 R CB -0.840 29.383 30.300 -0.128 0.000 0.850 262 R HN 0.222 nan 8.270 nan 0.000 0.433 263 L N 0.236 121.329 121.223 -0.215 0.000 2.042 263 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 263 L C 1.876 178.527 176.870 -0.365 0.000 1.076 263 L CA 1.650 56.324 54.840 -0.276 0.000 0.749 263 L CB -0.809 41.102 42.059 -0.246 0.000 0.893 263 L HN 0.298 nan 8.230 nan 0.000 0.432 264 L N -0.912 120.216 121.223 -0.158 0.000 2.042 264 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 264 L C 2.446 179.261 176.870 -0.091 0.000 1.076 264 L CA 1.893 56.714 54.840 -0.031 0.000 0.749 264 L CB -0.483 41.586 42.059 0.016 0.000 0.893 264 L HN 0.326 nan 8.230 nan 0.000 0.432 265 M N -1.748 117.707 119.600 -0.243 0.000 2.106 265 M HA -0.266 4.213 4.480 -0.002 0.000 0.259 265 M C 2.204 178.334 176.300 -0.284 0.000 1.068 265 M CA 1.850 56.937 55.300 -0.354 0.000 1.100 265 M CB -0.623 31.540 32.600 -0.729 0.000 1.351 265 M HN 0.357 nan 8.290 nan 0.000 0.404 266 L N -0.013 121.016 121.223 -0.323 0.000 2.027 266 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 266 L C 2.035 178.944 176.870 0.065 0.000 1.074 266 L CA 1.821 56.634 54.840 -0.045 0.000 0.745 266 L CB -0.629 41.373 42.059 -0.094 0.000 0.898 266 L HN 0.150 nan 8.230 nan 0.000 0.433 267 F N -0.555 119.443 119.950 0.081 0.000 2.134 267 F HA -0.230 4.296 4.527 -0.002 0.000 0.299 267 F C 2.500 178.339 175.800 0.066 0.000 1.097 267 F CA 0.575 58.640 58.000 0.108 0.000 1.264 267 F CB -0.615 38.432 39.000 0.079 0.000 1.001 267 F HN 0.236 nan 8.300 nan 0.000 0.479 268 A N 0.323 123.268 122.820 0.208 0.000 1.902 268 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 268 A C 2.133 179.779 177.584 0.103 0.000 1.181 268 A CA 1.917 54.035 52.037 0.135 0.000 0.623 268 A CB -0.768 18.290 19.000 0.096 0.000 0.818 268 A HN 0.347 nan 8.150 nan 0.000 0.443 269 K N -0.367 120.085 120.400 0.086 0.000 2.044 269 K HA -0.275 4.044 4.320 -0.002 0.000 0.210 269 K C 1.797 178.307 176.600 -0.150 0.000 1.049 269 K CA 2.149 58.387 56.287 -0.082 0.000 0.927 269 K CB -0.323 32.201 32.500 0.040 0.000 0.713 269 K HN 0.459 nan 8.250 nan 0.000 0.443 270 D N -0.523 119.882 120.400 0.008 0.000 2.097 270 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 270 D C 1.811 178.135 176.300 0.040 0.000 0.984 270 D CA 1.218 55.233 54.000 0.026 0.000 0.826 270 D CB 0.182 41.052 40.800 0.116 0.000 0.973 270 D HN 0.071 nan 8.370 nan 0.000 0.460 271 V N -0.268 119.707 119.914 0.101 0.000 2.307 271 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 271 V C 2.529 178.655 176.094 0.053 0.000 1.045 271 V CA 1.161 63.520 62.300 0.098 0.000 1.024 271 V CB -0.286 31.624 31.823 0.144 0.000 0.651 271 V HN 0.158 nan 8.190 nan 0.000 0.449 272 V N -0.010 119.930 119.914 0.043 0.000 2.343 272 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 272 V C 2.530 178.629 176.094 0.009 0.000 1.051 272 V CA 2.303 64.630 62.300 0.044 0.000 1.036 272 V CB -0.762 31.114 31.823 0.089 0.000 0.654 272 V HN 0.572 nan 8.190 nan 0.000 0.451 273 S N -0.830 114.828 115.700 -0.070 0.000 2.419 273 S HA -0.194 4.275 4.470 -0.002 0.000 0.235 273 S C 2.004 176.588 174.600 -0.026 0.000 1.019 273 S CA 1.317 59.466 58.200 -0.086 0.000 0.982 273 S CB -0.296 62.791 63.200 -0.188 0.000 0.789 273 S HN 0.504 nan 8.310 nan 0.000 0.490 274 R N 0.835 121.330 120.500 -0.008 0.000 2.290 274 R HA 0.202 4.541 4.340 -0.002 0.000 0.197 274 R C -0.352 175.957 176.300 0.015 0.000 0.913 274 R CA 0.290 56.392 56.100 0.005 0.000 1.040 274 R CB 0.292 30.598 30.300 0.009 0.000 0.992 274 R HN 0.336 nan 8.270 nan 0.000 0.500 275 N N 1.392 120.106 118.700 0.023 0.000 2.725 275 N HA 0.192 4.931 4.740 -0.002 0.000 0.248 275 N C -2.837 172.693 175.510 0.034 0.000 1.402 275 N CA -1.121 51.946 53.050 0.028 0.000 0.766 275 N CB 1.893 40.400 38.487 0.033 0.000 1.223 275 N HN -0.034 nan 8.380 nan 0.000 0.515 276 P HA -0.010 nan 4.420 nan 0.000 0.265 276 P C 1.117 178.439 177.300 0.037 0.000 1.187 276 P CA 1.041 64.166 63.100 0.042 0.000 0.766 276 P CB 0.659 32.381 31.700 0.037 0.000 0.820 277 G N 1.073 109.899 108.800 0.043 0.000 2.212 277 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.266 277 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.266 277 G C 0.480 175.396 174.900 0.028 0.000 0.978 277 G CA 0.232 45.351 45.100 0.032 0.000 0.632 277 G HN 0.907 nan 8.290 nan 0.000 0.537 278 A N 0.033 122.874 122.820 0.034 0.000 2.483 278 A HA 0.495 4.814 4.320 -0.002 0.000 0.238 278 A C 0.231 177.832 177.584 0.028 0.000 1.070 278 A CA 0.761 52.815 52.037 0.029 0.000 0.770 278 A CB 0.194 19.217 19.000 0.038 0.000 1.008 278 A HN 0.397 nan 8.150 nan 0.000 0.497 279 D N 0.561 120.967 120.400 0.010 0.000 2.304 279 D HA 0.515 5.154 4.640 -0.002 0.000 0.250 279 D C -0.311 175.997 176.300 0.012 0.000 1.107 279 D CA 0.387 54.386 54.000 -0.002 0.000 0.885 279 D CB 0.832 41.608 40.800 -0.040 0.000 1.192 279 D HN 0.254 nan 8.370 nan 0.000 0.436 280 I N 2.995 123.585 120.570 0.033 0.000 2.500 280 I HA 0.327 4.496 4.170 -0.002 0.000 0.286 280 I C -0.379 175.785 176.117 0.079 0.000 1.063 280 I CA -0.459 60.883 61.300 0.069 0.000 1.062 280 I CB 1.199 39.270 38.000 0.120 0.000 1.223 280 I HN 0.311 nan 8.210 nan 0.000 0.435 281 I N 6.879 127.462 120.570 0.023 0.000 2.437 281 I HA 0.503 4.672 4.170 -0.002 0.000 0.298 281 I C -0.585 175.566 176.117 0.056 0.000 0.984 281 I CA -0.624 60.627 61.300 -0.081 0.000 1.214 281 I CB 1.462 39.371 38.000 -0.151 0.000 1.365 281 I HN 0.453 nan 8.210 nan 0.000 0.469 282 F N 2.628 122.571 119.950 -0.012 0.000 2.645 282 F HA 0.551 5.078 4.527 -0.001 0.000 0.310 282 F C -0.796 174.993 175.800 -0.017 0.000 1.102 282 F CA -1.292 56.700 58.000 -0.014 0.000 0.952 282 F CB 0.746 39.724 39.000 -0.037 0.000 1.326 282 F HN 0.427 nan 8.300 nan 0.000 0.456 283 D N 0.837 121.326 120.400 0.148 0.000 2.387 283 D HA 0.183 4.822 4.640 -0.002 0.000 0.251 283 D C 1.172 177.492 176.300 0.034 0.000 1.141 283 D CA -0.242 53.770 54.000 0.021 0.000 0.987 283 D CB 1.679 42.480 40.800 0.002 0.000 1.116 283 D HN 0.712 nan 8.370 nan 0.000 0.491 284 V N -1.790 118.081 119.914 -0.072 0.000 3.241 284 V HA -0.102 4.017 4.120 -0.002 0.000 0.269 284 V C 1.554 177.558 176.094 -0.150 0.000 1.151 284 V CA 0.926 63.151 62.300 -0.124 0.000 1.158 284 V CB -1.117 30.619 31.823 -0.145 0.000 0.764 284 V HN 0.476 nan 8.190 nan 0.000 0.508 285 K N -0.341 120.030 120.400 -0.049 0.000 2.426 285 K HA 0.214 4.533 4.320 -0.002 0.000 0.193 285 K C 0.558 177.188 176.600 0.050 0.000 1.028 285 K CA 0.119 56.429 56.287 0.038 0.000 1.047 285 K CB 0.034 32.551 32.500 0.027 0.000 0.821 285 K HN 0.494 nan 8.250 nan 0.000 0.513 286 C N 1.967 121.230 119.300 -0.062 0.000 2.536 286 C HA 0.116 4.575 4.460 -0.002 0.000 0.396 286 C C 1.288 176.145 174.990 -0.222 0.000 1.279 286 C CA -0.757 58.211 59.018 -0.083 0.000 2.148 286 C CB 0.640 28.345 27.740 -0.058 0.000 2.584 286 C HN 0.369 nan 8.230 nan 0.000 0.579 287 T N 1.491 116.035 114.554 -0.016 0.000 2.923 287 T HA 0.110 4.459 4.350 -0.002 0.000 0.320 287 T C 1.395 175.950 174.700 -0.242 0.000 1.074 287 T CA 0.973 63.128 62.100 0.091 0.000 1.131 287 T CB 0.403 69.322 68.868 0.085 0.000 1.058 287 T HN 0.906 nan 8.240 nan 0.000 0.535 288 R N 3.662 124.072 120.500 -0.151 0.000 2.189 288 R HA 0.063 4.402 4.340 -0.002 0.000 0.218 288 R C 2.430 178.635 176.300 -0.159 0.000 1.074 288 R CA 1.873 57.825 56.100 -0.245 0.000 0.991 288 R CB -0.886 29.355 30.300 -0.097 0.000 0.883 288 R HN 0.876 nan 8.270 nan 0.000 0.457 289 R N -0.029 120.425 120.500 -0.078 0.000 2.200 289 R HA -0.038 4.301 4.340 -0.002 0.000 0.234 289 R C 1.890 178.110 176.300 -0.133 0.000 1.127 289 R CA 1.121 57.186 56.100 -0.058 0.000 0.989 289 R CB -0.421 29.874 30.300 -0.007 0.000 0.869 289 R HN 0.266 nan 8.270 nan 0.000 0.459 290 L N 0.816 121.869 121.223 -0.284 0.000 2.056 290 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 290 L C 2.003 178.696 176.870 -0.295 0.000 1.078 290 L CA 1.483 56.087 54.840 -0.392 0.000 0.749 290 L CB -0.471 41.104 42.059 -0.807 0.000 0.901 290 L HN 0.106 nan 8.230 nan 0.000 0.433 291 I N -0.855 119.546 120.570 -0.281 0.000 2.163 291 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 291 I C 2.532 178.636 176.117 -0.021 0.000 1.085 291 I CA 1.443 62.707 61.300 -0.060 0.000 1.347 291 I CB -0.478 37.517 38.000 -0.007 0.000 1.044 291 I HN 0.262 nan 8.210 nan 0.000 0.408 292 A N 0.308 123.105 122.820 -0.038 0.000 1.873 292 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 292 A C 2.327 179.896 177.584 -0.024 0.000 1.186 292 A CA 1.515 53.538 52.037 -0.022 0.000 0.616 292 A CB -0.877 18.113 19.000 -0.017 0.000 0.823 292 A HN 0.441 nan 8.150 nan 0.000 0.442 293 L N -0.338 120.879 121.223 -0.009 0.000 2.046 293 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 293 L C 2.341 179.275 176.870 0.107 0.000 1.077 293 L CA 1.565 56.429 54.840 0.040 0.000 0.747 293 L CB -0.268 41.853 42.059 0.105 0.000 0.896 293 L HN 0.441 nan 8.230 nan 0.000 0.432 294 I N -0.736 119.887 120.570 0.088 0.000 2.127 294 I HA -0.327 3.842 4.170 -0.002 0.000 0.241 294 I C 2.481 178.662 176.117 0.108 0.000 1.075 294 I CA 1.641 63.017 61.300 0.127 0.000 1.334 294 I CB -0.482 37.587 38.000 0.116 0.000 1.040 294 I HN 0.210 nan 8.210 nan 0.000 0.405 295 S N 0.754 116.489 115.700 0.058 0.000 2.399 295 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 295 S C 2.129 176.734 174.600 0.008 0.000 1.022 295 S CA 1.263 59.485 58.200 0.036 0.000 0.983 295 S CB -0.808 62.404 63.200 0.020 0.000 0.803 295 S HN 0.663 nan 8.310 nan 0.000 0.480 296 G N -0.027 108.743 108.800 -0.051 0.000 2.422 296 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 296 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 296 G C 0.807 175.607 174.900 -0.167 0.000 1.146 296 G CA 0.505 45.506 45.100 -0.164 0.000 0.769 296 G HN 0.537 nan 8.290 nan 0.000 0.547 297 Y N 0.425 120.747 120.300 0.037 0.000 2.461 297 Y HA 0.361 4.910 4.550 -0.002 0.000 0.277 297 Y C 2.020 177.940 175.900 0.033 0.000 1.182 297 Y CA -0.395 57.728 58.100 0.038 0.000 1.276 297 Y CB 0.209 38.699 38.460 0.050 0.000 1.087 297 Y HN 0.298 nan 8.280 nan 0.000 0.519 298 G N -0.593 108.287 108.800 0.135 0.000 2.157 298 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.248 298 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.248 298 G C 0.779 175.729 174.900 0.084 0.000 0.979 298 G CA -0.060 45.094 45.100 0.090 0.000 0.650 298 G HN 0.734 nan 8.290 nan 0.000 0.529 299 G N -0.806 108.057 108.800 0.105 0.000 2.588 299 G HA2 0.560 4.519 3.960 -0.002 0.000 0.281 299 G HA3 0.560 4.519 3.960 -0.002 0.000 0.281 299 G C 0.034 174.973 174.900 0.067 0.000 1.236 299 G CA -0.108 45.043 45.100 0.086 0.000 0.969 299 G HN 0.664 nan 8.290 nan 0.000 0.504 300 R N 0.932 121.465 120.500 0.055 0.000 2.320 300 R HA 0.349 4.688 4.340 -0.002 0.000 0.319 300 R C -2.537 173.795 176.300 0.053 0.000 0.969 300 R CA -1.767 54.356 56.100 0.039 0.000 0.857 300 R CB 1.861 32.166 30.300 0.010 0.000 1.160 300 R HN 0.289 nan 8.270 nan 0.000 0.491 301 P HA 0.056 nan 4.420 nan 0.000 0.276 301 P C -0.793 176.535 177.300 0.047 0.000 1.253 301 P CA -0.153 63.062 63.100 0.193 0.000 0.766 301 P CB 1.449 33.308 31.700 0.266 0.000 0.845 302 V N 5.853 125.697 119.914 -0.117 0.000 2.378 302 V HA 0.319 4.438 4.120 -0.002 0.000 0.288 302 V C 0.558 176.223 176.094 -0.716 0.000 1.016 302 V CA -0.636 61.484 62.300 -0.299 0.000 0.840 302 V CB 1.552 33.232 31.823 -0.239 0.000 0.994 302 V HN 0.601 nan 8.190 nan 0.000 0.431 303 M N 5.760 124.940 119.600 -0.699 0.000 2.216 303 M HA 0.418 4.897 4.480 -0.002 0.000 0.356 303 M C -0.968 175.224 176.300 -0.180 0.000 1.205 303 M CA 0.023 54.827 55.300 -0.828 0.000 1.122 303 M CB 1.155 33.453 32.600 -0.503 0.000 1.571 303 M HN 0.826 nan 8.290 nan 0.000 0.464 304 W N 3.912 124.943 121.300 -0.447 0.000 3.098 304 W HA 0.392 5.051 4.660 -0.002 0.000 0.367 304 W C -0.987 175.417 176.519 -0.193 0.000 1.163 304 W CA -0.889 56.290 57.345 -0.277 0.000 1.113 304 W CB 1.604 30.904 29.460 -0.266 0.000 1.501 304 W HN 0.475 nan 8.180 nan 0.000 0.598 305 K N 1.313 121.050 120.400 -1.105 0.000 2.355 305 K HA 0.172 4.491 4.320 -0.002 0.000 0.270 305 K C -0.019 176.366 176.600 -0.359 0.000 1.003 305 K CA 0.272 56.092 56.287 -0.779 0.000 0.957 305 K CB 0.697 32.589 32.500 -1.013 0.000 0.939 305 K HN 0.129 nan 8.250 nan 0.000 0.482 306 T N 1.574 115.998 114.554 -0.217 0.000 2.870 306 T HA 0.379 4.728 4.350 -0.002 0.000 0.300 306 T C 0.141 174.714 174.700 -0.211 0.000 0.989 306 T CA 0.107 62.133 62.100 -0.123 0.000 1.139 306 T CB 0.683 69.534 68.868 -0.027 0.000 0.920 306 T HN 0.779 nan 8.240 nan 0.000 0.537 307 G N 2.482 111.067 108.800 -0.359 0.000 2.621 307 G HA2 0.060 4.019 3.960 -0.002 0.000 0.355 307 G HA3 0.060 4.019 3.960 -0.002 0.000 0.355 307 G C 0.070 174.598 174.900 -0.620 0.000 1.509 307 G CA -0.144 44.380 45.100 -0.961 0.000 1.000 307 G HN 0.966 nan 8.290 nan 0.000 0.646 308 H N 0.752 119.502 119.070 -0.533 0.000 2.352 308 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 308 H C 2.439 177.756 175.328 -0.019 0.000 1.097 308 H CA 2.548 58.534 56.048 -0.104 0.000 1.311 308 H CB -0.014 29.665 29.762 -0.138 0.000 1.377 308 H HN 0.377 nan 8.280 nan 0.000 0.504 309 S N 0.865 116.081 115.700 -0.807 0.000 2.383 309 S HA -0.044 4.425 4.470 -0.002 0.000 0.227 309 S C 2.138 176.637 174.600 -0.168 0.000 1.026 309 S CA 1.288 59.243 58.200 -0.408 0.000 0.981 309 S CB -0.229 62.772 63.200 -0.332 0.000 0.818 309 S HN 0.362 nan 8.310 nan 0.000 0.472 310 L N 0.800 121.924 121.223 -0.165 0.000 2.156 310 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 310 L C 2.083 178.988 176.870 0.059 0.000 1.095 310 L CA 0.650 55.494 54.840 0.007 0.000 0.770 310 L CB -0.517 41.538 42.059 -0.007 0.000 0.914 310 L HN 0.288 nan 8.230 nan 0.000 0.439 311 I N 0.214 120.709 120.570 -0.125 0.000 2.333 311 I HA -0.187 3.982 4.170 -0.002 0.000 0.246 311 I C 2.411 178.303 176.117 -0.376 0.000 1.106 311 I CA 1.333 62.461 61.300 -0.286 0.000 1.411 311 I CB -0.676 36.919 38.000 -0.676 0.000 1.082 311 I HN 0.236 nan 8.210 nan 0.000 0.420 312 K N 1.065 121.299 120.400 -0.277 0.000 2.057 312 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 312 K C 2.093 178.635 176.600 -0.097 0.000 1.049 312 K CA 1.397 57.612 56.287 -0.120 0.000 0.931 312 K CB -0.051 32.475 32.500 0.043 0.000 0.714 312 K HN 0.259 nan 8.250 nan 0.000 0.440 313 K N 0.755 121.107 120.400 -0.079 0.000 2.032 313 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 313 K C 2.126 178.641 176.600 -0.142 0.000 1.048 313 K CA 1.350 57.594 56.287 -0.071 0.000 0.927 313 K CB -0.096 32.390 32.500 -0.023 0.000 0.712 313 K HN -0.096 nan 8.250 nan 0.000 0.441 314 K N 1.283 121.558 120.400 -0.209 0.000 2.103 314 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 314 K C 1.912 178.327 176.600 -0.308 0.000 1.048 314 K CA 1.472 57.516 56.287 -0.404 0.000 0.930 314 K CB -0.092 32.019 32.500 -0.649 0.000 0.716 314 K HN 0.088 nan 8.250 nan 0.000 0.444 315 M N -0.004 119.459 119.600 -0.229 0.000 2.159 315 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 315 M C 2.433 178.666 176.300 -0.113 0.000 1.063 315 M CA 2.238 57.442 55.300 -0.159 0.000 1.110 315 M CB -0.337 32.193 32.600 -0.118 0.000 1.374 315 M HN 0.213 nan 8.290 nan 0.000 0.411 316 K N 0.781 121.120 120.400 -0.101 0.000 2.097 316 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 316 K C 1.549 178.093 176.600 -0.094 0.000 1.050 316 K CA 1.770 58.014 56.287 -0.073 0.000 0.938 316 K CB -1.002 31.466 32.500 -0.053 0.000 0.718 316 K HN 0.562 nan 8.250 nan 0.000 0.442 317 E N 0.058 120.176 120.200 -0.137 0.000 2.107 317 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 317 E C 2.337 178.842 176.600 -0.159 0.000 0.982 317 E CA 1.735 58.041 56.400 -0.156 0.000 0.809 317 E CB 0.078 29.648 29.700 -0.217 0.000 0.756 317 E HN 0.793 nan 8.360 nan 0.000 0.459 318 T N -3.548 110.898 114.554 -0.180 0.000 3.037 318 T HA 0.205 4.554 4.350 -0.002 0.000 0.252 318 T C 1.602 176.239 174.700 -0.105 0.000 1.073 318 T CA 0.432 62.437 62.100 -0.159 0.000 1.091 318 T CB 0.549 69.298 68.868 -0.199 0.000 0.935 318 T HN 0.247 nan 8.240 nan 0.000 0.488 319 G N 1.829 110.575 108.800 -0.090 0.000 2.160 319 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.251 319 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.251 319 G C 0.320 175.193 174.900 -0.044 0.000 1.008 319 G CA 0.039 45.105 45.100 -0.057 0.000 0.724 319 G HN 1.237 nan 8.290 nan 0.000 0.514 320 A N -0.584 122.199 122.820 -0.061 0.000 2.561 320 A HA 0.522 4.841 4.320 -0.002 0.000 0.234 320 A C 1.493 179.074 177.584 -0.005 0.000 1.055 320 A CA 0.802 52.814 52.037 -0.042 0.000 0.756 320 A CB 0.197 19.154 19.000 -0.072 0.000 0.986 320 A HN 0.886 nan 8.150 nan 0.000 0.505 321 L N 1.044 122.279 121.223 0.019 0.000 2.509 321 L HA 0.249 4.588 4.340 -0.002 0.000 0.222 321 L C 0.065 176.979 176.870 0.074 0.000 1.123 321 L CA 0.352 55.224 54.840 0.054 0.000 0.856 321 L CB -0.249 41.847 42.059 0.062 0.000 0.985 321 L HN 0.662 nan 8.230 nan 0.000 0.456 322 L N -0.609 120.633 121.223 0.030 0.000 2.612 322 L HA 0.767 5.106 4.340 -0.002 0.000 0.256 322 L C -1.670 175.198 176.870 -0.004 0.000 0.949 322 L CA -0.283 54.541 54.840 -0.028 0.000 0.867 322 L CB 1.864 43.878 42.059 -0.075 0.000 1.417 322 L HN -0.142 nan 8.230 nan 0.000 0.414 323 A N 1.932 124.770 122.820 0.029 0.000 2.556 323 A HA 1.018 5.337 4.320 -0.002 0.000 0.294 323 A C -0.753 176.989 177.584 0.263 0.000 1.091 323 A CA -0.046 52.033 52.037 0.070 0.000 0.704 323 A CB 1.837 20.748 19.000 -0.148 0.000 1.300 323 A HN 1.351 nan 8.150 nan 0.000 0.406 324 G N 0.003 108.960 108.800 0.262 0.000 2.718 324 G HA2 0.620 4.579 3.960 -0.002 0.000 0.295 324 G HA3 0.620 4.579 3.960 -0.002 0.000 0.295 324 G C -1.475 173.604 174.900 0.299 0.000 1.421 324 G CA -0.526 44.777 45.100 0.337 0.000 0.902 324 G HN 0.680 nan 8.290 nan 0.000 0.501 325 E N 1.183 121.578 120.200 0.324 0.000 2.277 325 E HA 0.273 4.622 4.350 -0.002 0.000 0.266 325 E C 0.711 177.406 176.600 0.158 0.000 0.901 325 E CA -1.194 55.346 56.400 0.234 0.000 0.782 325 E CB 2.514 32.382 29.700 0.280 0.000 1.228 325 E HN 0.389 nan 8.360 nan 0.000 0.424 326 M N 1.876 121.531 119.600 0.091 0.000 2.267 326 M HA -0.175 4.304 4.480 -0.002 0.000 0.263 326 M C 1.887 178.206 176.300 0.030 0.000 1.063 326 M CA 1.838 57.152 55.300 0.022 0.000 1.090 326 M CB -0.351 32.233 32.600 -0.027 0.000 1.392 326 M HN 0.540 nan 8.290 nan 0.000 0.422 327 S N -1.189 114.565 115.700 0.090 0.000 2.469 327 S HA 0.152 4.621 4.470 -0.002 0.000 0.238 327 S C 1.687 176.325 174.600 0.063 0.000 0.998 327 S CA 0.764 59.023 58.200 0.099 0.000 0.957 327 S CB -0.812 62.514 63.200 0.210 0.000 0.764 327 S HN 0.889 nan 8.310 nan 0.000 0.514 328 G N 0.228 109.079 108.800 0.084 0.000 2.168 328 G HA2 -0.163 3.797 3.960 -0.002 0.000 0.197 328 G HA3 -0.163 3.797 3.960 -0.002 0.000 0.197 328 G C -0.142 174.748 174.900 -0.016 0.000 0.997 328 G CA -0.150 44.958 45.100 0.013 0.000 0.658 328 G HN 0.651 nan 8.290 nan 0.000 0.513 329 H N 0.163 119.259 119.070 0.044 0.000 2.690 329 H HA 0.470 5.026 4.556 -0.001 0.000 0.314 329 H C -0.388 174.889 175.328 -0.086 0.000 1.069 329 H CA 0.310 56.313 56.048 -0.076 0.000 1.436 329 H CB 1.755 31.470 29.762 -0.078 0.000 1.462 329 H HN 0.094 nan 8.280 nan 0.000 0.511 330 V N 5.719 125.576 119.914 -0.094 0.000 2.531 330 V HA 0.207 4.326 4.120 -0.002 0.000 0.301 330 V C -0.717 175.317 176.094 -0.100 0.000 1.034 330 V CA -0.722 61.584 62.300 0.011 0.000 0.865 330 V CB 1.301 33.189 31.823 0.109 0.000 0.995 330 V HN 0.496 nan 8.190 nan 0.000 0.424 331 F N 4.517 124.472 119.950 0.008 0.000 2.382 331 F HA 0.607 5.133 4.527 -0.001 0.000 0.361 331 F C -0.354 175.424 175.800 -0.036 0.000 1.109 331 F CA -0.801 57.261 58.000 0.102 0.000 1.031 331 F CB 0.943 40.010 39.000 0.111 0.000 1.234 331 F HN 0.270 nan 8.300 nan 0.000 0.445 332 F N 2.711 122.821 119.950 0.267 0.000 2.410 332 F HA 0.378 4.905 4.527 -0.001 0.000 0.349 332 F C 1.298 177.225 175.800 0.212 0.000 1.117 332 F CA -0.463 57.657 58.000 0.199 0.000 1.104 332 F CB 1.722 40.836 39.000 0.190 0.000 1.122 332 F HN 0.369 nan 8.300 nan 0.000 0.483 333 K N 1.571 122.146 120.400 0.292 0.000 2.244 333 K HA 0.028 4.347 4.320 -0.002 0.000 0.200 333 K C 0.485 177.173 176.600 0.148 0.000 1.052 333 K CA 0.383 56.772 56.287 0.169 0.000 0.980 333 K CB 0.061 32.614 32.500 0.089 0.000 0.838 333 K HN 0.541 nan 8.250 nan 0.000 0.481 334 E N 1.807 122.121 120.200 0.189 0.000 2.585 334 E HA -0.101 4.249 4.350 -0.002 0.000 0.252 334 E C -0.568 176.122 176.600 0.150 0.000 0.981 334 E CA 0.444 56.931 56.400 0.145 0.000 0.943 334 E CB 0.134 29.932 29.700 0.164 0.000 0.923 334 E HN 0.268 nan 8.360 nan 0.000 0.486 335 R N 1.391 121.927 120.500 0.060 0.000 3.994 335 R HA -0.218 4.121 4.340 -0.002 0.000 0.403 335 R C -0.057 176.291 176.300 0.080 0.000 1.126 335 R CA 1.678 57.806 56.100 0.048 0.000 1.143 335 R CB -1.450 28.888 30.300 0.064 0.000 1.695 335 R HN 0.743 nan 8.270 nan 0.000 0.555 336 W N -1.842 119.255 121.300 -0.337 0.000 3.488 336 W HA 0.351 5.010 4.660 -0.001 0.000 0.397 336 W C -0.599 175.545 176.519 -0.625 0.000 1.072 336 W CA -0.548 56.464 57.345 -0.555 0.000 1.145 336 W CB 0.422 29.561 29.460 -0.535 0.000 1.518 336 W HN -0.181 nan 8.180 nan 0.000 0.620 337 F N 0.595 120.115 119.950 -0.716 0.000 2.728 337 F HA 0.295 4.821 4.527 -0.002 0.000 0.314 337 F C 1.481 177.133 175.800 -0.247 0.000 1.094 337 F CA 0.878 58.568 58.000 -0.515 0.000 1.217 337 F CB 0.728 39.364 39.000 -0.607 0.000 1.056 337 F HN 0.590 nan 8.300 nan 0.000 0.577 338 G N 0.912 109.706 108.800 -0.010 0.000 2.157 338 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.239 338 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.239 338 G C 0.123 175.206 174.900 0.305 0.000 0.982 338 G CA 0.052 45.249 45.100 0.162 0.000 0.650 338 G HN 0.286 nan 8.290 nan 0.000 0.527 339 F N 1.374 121.568 119.950 0.408 0.000 2.440 339 F HA 0.707 5.233 4.527 -0.002 0.000 0.328 339 F C 0.286 176.344 175.800 0.430 0.000 1.070 339 F CA -2.210 56.024 58.000 0.391 0.000 1.011 339 F CB 0.564 39.691 39.000 0.211 0.000 1.226 339 F HN 0.097 nan 8.300 nan 0.000 0.491 340 D N 0.601 121.241 120.400 0.401 0.000 2.414 340 D HA 0.247 4.886 4.640 -0.002 0.000 0.242 340 D C -0.957 175.633 176.300 0.483 0.000 1.129 340 D CA 0.068 54.039 54.000 -0.049 0.000 0.885 340 D CB 1.219 41.664 40.800 -0.592 0.000 1.198 340 D HN 0.681 nan 8.370 nan 0.000 0.437 341 D N 0.422 121.045 120.400 0.372 0.000 2.419 341 D HA 0.216 4.855 4.640 -0.002 0.000 0.219 341 D C 0.861 177.360 176.300 0.331 0.000 1.349 341 D CA -0.629 53.658 54.000 0.479 0.000 0.964 341 D CB 1.213 42.459 40.800 0.743 0.000 1.463 341 D HN 0.394 nan 8.370 nan 0.000 0.573 342 G N 2.498 111.470 108.800 0.287 0.000 2.421 342 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.217 342 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.217 342 G C 1.563 176.732 174.900 0.448 0.000 1.143 342 G CA 0.496 45.798 45.100 0.337 0.000 0.784 342 G HN 0.557 nan 8.290 nan 0.000 0.541 343 I N -1.053 119.718 120.570 0.334 0.000 2.277 343 I HA -0.028 4.141 4.170 -0.002 0.000 0.243 343 I C 2.369 178.551 176.117 0.108 0.000 1.094 343 I CA 0.659 62.080 61.300 0.201 0.000 1.393 343 I CB -0.237 37.804 38.000 0.069 0.000 1.078 343 I HN 0.152 nan 8.210 nan 0.000 0.417 344 Y N 1.690 121.952 120.300 -0.062 0.000 2.181 344 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 344 Y C 2.737 178.401 175.900 -0.394 0.000 1.146 344 Y CA 1.678 59.514 58.100 -0.439 0.000 1.164 344 Y CB -0.318 37.635 38.460 -0.846 0.000 0.982 344 Y HN 0.049 nan 8.280 nan 0.000 0.515 345 S N 0.369 115.983 115.700 -0.143 0.000 2.368 345 S HA -0.220 4.250 4.470 -0.002 0.000 0.225 345 S C 2.310 176.899 174.600 -0.018 0.000 1.030 345 S CA 1.057 59.215 58.200 -0.069 0.000 0.999 345 S CB -0.899 62.465 63.200 0.274 0.000 0.844 345 S HN 0.641 nan 8.310 nan 0.000 0.459 346 A N 1.808 124.678 122.820 0.084 0.000 1.917 346 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 346 A C 2.386 179.948 177.584 -0.037 0.000 1.182 346 A CA 1.931 54.031 52.037 0.105 0.000 0.633 346 A CB -1.214 17.944 19.000 0.263 0.000 0.819 346 A HN 0.540 nan 8.150 nan 0.000 0.448 347 A N -0.631 122.063 122.820 -0.209 0.000 1.902 347 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 347 A C 2.222 179.561 177.584 -0.409 0.000 1.181 347 A CA 1.550 53.389 52.037 -0.331 0.000 0.623 347 A CB -0.444 18.265 19.000 -0.485 0.000 0.818 347 A HN 0.429 nan 8.150 nan 0.000 0.443 348 R N -1.006 119.107 120.500 -0.644 0.000 2.092 348 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 348 R C 2.046 178.306 176.300 -0.066 0.000 1.119 348 R CA 1.220 56.964 56.100 -0.593 0.000 0.970 348 R CB -1.207 28.358 30.300 -1.226 0.000 0.864 348 R HN 0.535 nan 8.270 nan 0.000 0.440 349 L N 1.220 122.559 121.223 0.193 0.000 2.017 349 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 349 L C 2.171 179.110 176.870 0.116 0.000 1.073 349 L CA 1.584 56.626 54.840 0.337 0.000 0.745 349 L CB -0.699 41.562 42.059 0.338 0.000 0.894 349 L HN 0.063 nan 8.230 nan 0.000 0.432 350 L N -0.524 120.722 121.223 0.038 0.000 2.042 350 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 350 L C 2.617 179.470 176.870 -0.027 0.000 1.076 350 L CA 1.786 56.626 54.840 0.000 0.000 0.749 350 L CB -0.677 41.369 42.059 -0.022 0.000 0.893 350 L HN 0.460 nan 8.230 nan 0.000 0.432 351 E N 0.753 120.915 120.200 -0.063 0.000 2.038 351 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 351 E C 2.272 178.847 176.600 -0.042 0.000 1.000 351 E CA 1.688 58.043 56.400 -0.075 0.000 0.803 351 E CB -0.085 29.537 29.700 -0.129 0.000 0.750 351 E HN 0.459 nan 8.360 nan 0.000 0.448 352 I N 0.876 121.439 120.570 -0.011 0.000 2.142 352 I HA -0.308 3.861 4.170 -0.002 0.000 0.240 352 I C 2.542 178.639 176.117 -0.033 0.000 1.078 352 I CA 0.945 62.243 61.300 -0.004 0.000 1.343 352 I CB -0.282 37.749 38.000 0.051 0.000 1.046 352 I HN 0.199 nan 8.210 nan 0.000 0.405 353 L N 0.529 121.734 121.223 -0.030 0.000 2.042 353 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 353 L C 2.818 179.666 176.870 -0.038 0.000 1.076 353 L CA 1.801 56.612 54.840 -0.048 0.000 0.749 353 L CB -0.753 41.293 42.059 -0.021 0.000 0.893 353 L HN 0.418 nan 8.230 nan 0.000 0.432 354 S N -0.835 114.847 115.700 -0.029 0.000 2.442 354 S HA -0.249 4.220 4.470 -0.002 0.000 0.236 354 S C 1.765 176.346 174.600 -0.032 0.000 1.007 354 S CA 1.119 59.302 58.200 -0.028 0.000 0.965 354 S CB -0.229 62.953 63.200 -0.029 0.000 0.773 354 S HN 0.495 nan 8.310 nan 0.000 0.504 355 Q N 0.657 120.435 119.800 -0.037 0.000 2.425 355 Q HA 0.258 4.597 4.340 -0.002 0.000 0.204 355 Q C -0.050 175.924 176.000 -0.043 0.000 0.933 355 Q CA 0.214 55.994 55.803 -0.038 0.000 0.939 355 Q CB 0.251 28.967 28.738 -0.037 0.000 1.044 355 Q HN 0.536 nan 8.270 nan 0.000 0.513 356 D N -0.690 119.680 120.400 -0.050 0.000 2.177 356 D HA 0.107 4.746 4.640 -0.002 0.000 0.247 356 D C 0.523 176.795 176.300 -0.046 0.000 1.063 356 D CA 0.163 54.128 54.000 -0.058 0.000 0.867 356 D CB 1.456 42.206 40.800 -0.082 0.000 1.168 356 D HN 0.172 nan 8.370 nan 0.000 0.445 357 Q N 3.678 123.451 119.800 -0.046 0.000 2.435 357 Q HA -0.015 4.324 4.340 -0.002 0.000 0.207 357 Q C 1.004 176.981 176.000 -0.038 0.000 0.956 357 Q CA 0.715 56.495 55.803 -0.039 0.000 0.917 357 Q CB -0.221 28.493 28.738 -0.040 0.000 0.997 357 Q HN 0.464 nan 8.270 nan 0.000 0.497 358 R N 2.058 122.533 120.500 -0.042 0.000 2.560 358 R HA 0.370 4.709 4.340 -0.002 0.000 0.270 358 R C -0.483 175.822 176.300 0.009 0.000 1.074 358 R CA -0.303 55.783 56.100 -0.023 0.000 1.140 358 R CB 0.572 30.858 30.300 -0.023 0.000 1.073 358 R HN 0.632 nan 8.270 nan 0.000 0.527 359 D N 0.080 120.520 120.400 0.067 0.000 2.360 359 D HA -0.056 4.583 4.640 -0.002 0.000 0.242 359 D C 0.770 177.107 176.300 0.062 0.000 1.184 359 D CA -0.396 53.647 54.000 0.073 0.000 0.930 359 D CB 0.676 41.540 40.800 0.105 0.000 1.161 359 D HN 0.458 nan 8.370 nan 0.000 0.447 360 S N -0.118 115.615 115.700 0.055 0.000 2.383 360 S HA -0.311 4.158 4.470 -0.002 0.000 0.229 360 S C 1.646 176.338 174.600 0.152 0.000 1.030 360 S CA 1.325 59.578 58.200 0.089 0.000 1.002 360 S CB -0.578 62.719 63.200 0.161 0.000 0.829 360 S HN 0.623 nan 8.310 nan 0.000 0.467 361 E N 1.783 122.025 120.200 0.070 0.000 2.070 361 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 361 E C 1.721 178.263 176.600 -0.097 0.000 1.004 361 E CA 2.021 58.400 56.400 -0.036 0.000 0.805 361 E CB -0.670 28.921 29.700 -0.183 0.000 0.744 361 E HN 0.841 nan 8.360 nan 0.000 0.451 362 H N -1.367 117.717 119.070 0.022 0.000 2.482 362 H HA 0.093 4.648 4.556 -0.002 0.000 0.286 362 H C 1.966 177.253 175.328 -0.070 0.000 1.017 362 H CA 0.912 56.950 56.048 -0.017 0.000 1.322 362 H CB 0.312 30.053 29.762 -0.034 0.000 1.426 362 H HN 0.013 nan 8.280 nan 0.000 0.546 363 V N 0.088 119.992 119.914 -0.017 0.000 2.295 363 V HA -0.250 3.870 4.120 -0.002 0.000 0.246 363 V C 1.691 177.646 176.094 -0.232 0.000 1.049 363 V CA 1.803 63.980 62.300 -0.206 0.000 1.024 363 V CB -0.510 31.110 31.823 -0.338 0.000 0.648 363 V HN 0.372 nan 8.190 nan 0.000 0.447 364 F N 0.799 120.784 119.950 0.060 0.000 2.335 364 F HA -0.079 4.447 4.527 -0.002 0.000 0.296 364 F C 2.661 178.552 175.800 0.151 0.000 1.091 364 F CA 1.051 59.163 58.000 0.188 0.000 1.399 364 F CB -0.394 38.665 39.000 0.099 0.000 1.067 364 F HN 0.229 nan 8.300 nan 0.000 0.520 365 S N 0.260 116.074 115.700 0.189 0.000 2.507 365 S HA -0.045 4.424 4.470 -0.002 0.000 0.235 365 S C 1.945 176.584 174.600 0.064 0.000 0.988 365 S CA 0.617 58.877 58.200 0.101 0.000 0.944 365 S CB -0.505 62.700 63.200 0.008 0.000 0.762 365 S HN 0.226 nan 8.310 nan 0.000 0.526 366 A N 0.593 123.394 122.820 -0.031 0.000 2.119 366 A HA 0.310 4.630 4.320 -0.002 0.000 0.217 366 A C 1.341 178.795 177.584 -0.217 0.000 1.153 366 A CA 0.377 52.316 52.037 -0.163 0.000 0.692 366 A CB -0.833 17.993 19.000 -0.290 0.000 0.799 366 A HN 0.578 nan 8.150 nan 0.000 0.458 367 F N 0.017 119.999 119.950 0.053 0.000 2.811 367 F HA 0.341 4.868 4.527 -0.001 0.000 0.301 367 F C 1.840 177.668 175.800 0.046 0.000 1.151 367 F CA 0.402 58.434 58.000 0.055 0.000 1.412 367 F CB -0.612 38.432 39.000 0.075 0.000 1.113 367 F HN 0.416 nan 8.300 nan 0.000 0.579 368 G N 0.348 109.243 108.800 0.158 0.000 2.528 368 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.262 368 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.262 368 G C -0.146 174.820 174.900 0.110 0.000 1.200 368 G CA -0.109 45.055 45.100 0.106 0.000 0.951 368 G HN 0.676 nan 8.290 nan 0.000 0.566 369 S N -1.080 114.670 115.700 0.084 0.000 2.595 369 S HA 0.576 5.045 4.470 -0.002 0.000 0.270 369 S C -1.925 172.711 174.600 0.060 0.000 1.145 369 S CA 0.397 58.640 58.200 0.071 0.000 0.825 369 S CB 1.611 64.839 63.200 0.046 0.000 1.107 369 S HN 0.972 nan 8.310 nan 0.000 0.461 370 D N 0.730 121.163 120.400 0.056 0.000 2.585 370 D HA 0.489 5.128 4.640 -0.002 0.000 0.254 370 D C -0.730 175.582 176.300 0.019 0.000 1.067 370 D CA -0.453 53.571 54.000 0.039 0.000 1.090 370 D CB 1.209 42.038 40.800 0.049 0.000 1.408 370 D HN 0.532 nan 8.370 nan 0.000 0.554 371 I N 1.048 121.616 120.570 -0.005 0.000 2.342 371 I HA 0.181 4.350 4.170 -0.002 0.000 0.291 371 I C 0.423 176.510 176.117 -0.050 0.000 1.010 371 I CA 0.207 61.493 61.300 -0.023 0.000 1.308 371 I CB 1.015 38.995 38.000 -0.034 0.000 1.400 371 I HN 0.272 nan 8.210 nan 0.000 0.488 372 S N 3.038 118.720 115.700 -0.030 0.000 2.588 372 S HA 0.681 5.150 4.470 -0.002 0.000 0.275 372 S C -0.379 174.205 174.600 -0.027 0.000 1.130 372 S CA -0.781 57.380 58.200 -0.064 0.000 0.855 372 S CB 1.869 65.055 63.200 -0.024 0.000 1.116 372 S HN 0.631 nan 8.310 nan 0.000 0.472 373 T N -0.279 114.233 114.554 -0.071 0.000 2.934 373 T HA 0.747 5.096 4.350 -0.002 0.000 0.283 373 T C -2.576 172.122 174.700 -0.003 0.000 1.005 373 T CA -1.754 60.331 62.100 -0.026 0.000 1.041 373 T CB 0.641 69.495 68.868 -0.023 0.000 1.042 373 T HN 0.555 nan 8.240 nan 0.000 0.505 374 P HA 0.170 nan 4.420 nan 0.000 0.275 374 P C -0.187 177.084 177.300 -0.049 0.000 1.270 374 P CA -0.524 62.597 63.100 0.036 0.000 0.791 374 P CB 0.238 31.996 31.700 0.097 0.000 1.089 375 E N 0.042 120.203 120.200 -0.066 0.000 2.465 375 E HA 0.070 4.419 4.350 -0.002 0.000 0.260 375 E C -0.656 175.947 176.600 0.004 0.000 0.980 375 E CA 0.034 56.405 56.400 -0.049 0.000 0.927 375 E CB -0.212 29.468 29.700 -0.034 0.000 0.934 375 E HN 0.216 nan 8.360 nan 0.000 0.459 376 I N 4.290 124.871 120.570 0.018 0.000 2.460 376 I HA 0.273 4.442 4.170 -0.002 0.000 0.298 376 I C -0.444 175.734 176.117 0.103 0.000 0.989 376 I CA -0.973 60.384 61.300 0.094 0.000 1.173 376 I CB 1.687 39.796 38.000 0.181 0.000 1.338 376 I HN 0.466 nan 8.210 nan 0.000 0.456 377 N N 6.280 125.045 118.700 0.108 0.000 2.354 377 N HA 0.561 5.300 4.740 -0.002 0.000 0.287 377 N C -1.036 174.532 175.510 0.097 0.000 1.016 377 N CA -0.379 52.726 53.050 0.092 0.000 0.871 377 N CB 2.193 40.720 38.487 0.065 0.000 1.299 377 N HN 0.411 nan 8.380 nan 0.000 0.482 378 I N 1.325 121.952 120.570 0.095 0.000 2.330 378 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 378 I C 0.096 176.240 176.117 0.045 0.000 1.001 378 I CA -0.506 60.838 61.300 0.073 0.000 1.193 378 I CB 1.330 39.381 38.000 0.084 0.000 1.345 378 I HN 0.233 nan 8.210 nan 0.000 0.461 379 T N 6.553 121.126 114.554 0.032 0.000 2.752 379 T HA 0.265 4.615 4.350 -0.002 0.000 0.295 379 T C 0.702 175.408 174.700 0.010 0.000 0.923 379 T CA -0.436 61.675 62.100 0.019 0.000 1.112 379 T CB 0.800 69.680 68.868 0.019 0.000 0.884 379 T HN 0.477 nan 8.240 nan 0.000 0.525 380 V N 1.865 121.779 119.914 -0.001 0.000 6.597 380 V HA 0.824 4.943 4.120 -0.002 0.000 0.271 380 V C 0.591 176.677 176.094 -0.014 0.000 1.646 380 V CA -0.281 62.014 62.300 -0.008 0.000 0.583 380 V CB 0.504 32.319 31.823 -0.014 0.000 1.516 380 V HN 0.827 nan 8.190 nan 0.000 0.369 381 T N -3.615 110.923 114.554 -0.026 0.000 2.887 381 T HA 0.549 4.898 4.350 -0.002 0.000 0.292 381 T C 0.364 175.034 174.700 -0.051 0.000 1.087 381 T CA 0.240 62.325 62.100 -0.025 0.000 1.009 381 T CB 2.073 70.935 68.868 -0.010 0.000 1.203 381 T HN 0.655 nan 8.240 nan 0.000 0.518 382 E N -0.101 120.075 120.200 -0.039 0.000 2.285 382 E HA -0.011 4.338 4.350 -0.002 0.000 0.194 382 E C 1.248 177.828 176.600 -0.034 0.000 0.997 382 E CA 0.958 57.324 56.400 -0.058 0.000 0.845 382 E CB -0.263 29.424 29.700 -0.021 0.000 0.782 382 E HN 0.635 nan 8.360 nan 0.000 0.491 383 D N -0.918 119.477 120.400 -0.007 0.000 2.178 383 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 383 D C 1.658 177.969 176.300 0.018 0.000 0.974 383 D CA 1.559 55.569 54.000 0.016 0.000 0.841 383 D CB -0.030 40.780 40.800 0.016 0.000 0.953 383 D HN 0.286 nan 8.370 nan 0.000 0.478 384 S N -0.658 115.037 115.700 -0.009 0.000 2.520 384 S HA 0.027 4.496 4.470 -0.002 0.000 0.219 384 S C 1.674 176.262 174.600 -0.020 0.000 1.028 384 S CA -0.113 58.088 58.200 0.002 0.000 0.921 384 S CB 0.386 63.587 63.200 0.001 0.000 0.844 384 S HN 0.218 nan 8.310 nan 0.000 0.495 385 K N 1.390 121.724 120.400 -0.110 0.000 2.032 385 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 385 K C 1.502 178.006 176.600 -0.161 0.000 1.048 385 K CA 1.587 57.756 56.287 -0.198 0.000 0.927 385 K CB -0.680 31.601 32.500 -0.366 0.000 0.712 385 K HN 0.423 nan 8.250 nan 0.000 0.441 386 F N 1.239 121.207 119.950 0.030 0.000 2.259 386 F HA 0.020 4.546 4.527 -0.001 0.000 0.298 386 F C 2.681 178.499 175.800 0.030 0.000 1.088 386 F CA 0.424 58.440 58.000 0.027 0.000 1.358 386 F CB -0.157 38.853 39.000 0.017 0.000 1.040 386 F HN 0.195 nan 8.300 nan 0.000 0.505 387 A N 0.586 123.518 122.820 0.186 0.000 1.933 387 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 387 A C 2.131 179.773 177.584 0.097 0.000 1.175 387 A CA 1.400 53.509 52.037 0.120 0.000 0.628 387 A CB -0.941 18.109 19.000 0.084 0.000 0.814 387 A HN 0.409 nan 8.150 nan 0.000 0.444 388 I N -0.124 120.498 120.570 0.087 0.000 2.202 388 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 388 I C 2.116 178.300 176.117 0.112 0.000 1.091 388 I CA 0.751 62.101 61.300 0.083 0.000 1.368 388 I CB -0.235 37.806 38.000 0.068 0.000 1.058 388 I HN 0.223 nan 8.210 nan 0.000 0.410 389 I N 0.734 121.383 120.570 0.132 0.000 2.179 389 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 389 I C 2.568 178.766 176.117 0.135 0.000 1.088 389 I CA 1.584 62.974 61.300 0.150 0.000 1.357 389 I CB -1.377 36.725 38.000 0.171 0.000 1.051 389 I HN 0.285 nan 8.210 nan 0.000 0.409 390 E N 1.464 121.739 120.200 0.125 0.000 2.058 390 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 390 E C 2.234 178.886 176.600 0.085 0.000 0.997 390 E CA 1.880 58.336 56.400 0.094 0.000 0.801 390 E CB -0.206 29.542 29.700 0.081 0.000 0.746 390 E HN 0.393 nan 8.360 nan 0.000 0.450 391 A N 0.316 123.184 122.820 0.081 0.000 1.908 391 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 391 A C 2.308 179.937 177.584 0.075 0.000 1.181 391 A CA 1.591 53.666 52.037 0.063 0.000 0.627 391 A CB -0.753 18.277 19.000 0.051 0.000 0.818 391 A HN 0.348 nan 8.150 nan 0.000 0.445 392 L N -1.119 120.175 121.223 0.118 0.000 2.027 392 L HA -0.239 4.100 4.340 -0.002 0.000 0.206 392 L C 2.908 179.915 176.870 0.229 0.000 1.074 392 L CA 1.639 56.588 54.840 0.181 0.000 0.745 392 L CB -0.607 41.625 42.059 0.289 0.000 0.898 392 L HN 0.450 nan 8.230 nan 0.000 0.433 393 Q N -0.483 119.428 119.800 0.185 0.000 2.084 393 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 393 Q C 2.403 178.478 176.000 0.125 0.000 0.978 393 Q CA 1.418 57.315 55.803 0.157 0.000 0.844 393 Q CB -0.075 28.722 28.738 0.097 0.000 0.898 393 Q HN 0.397 nan 8.270 nan 0.000 0.426 394 R N 0.199 120.753 120.500 0.090 0.000 2.070 394 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 394 R C 0.850 177.181 176.300 0.052 0.000 1.138 394 R CA 1.531 57.667 56.100 0.060 0.000 0.936 394 R CB 0.112 30.438 30.300 0.043 0.000 0.839 394 R HN 0.269 nan 8.270 nan 0.000 0.429 395 D N -1.302 119.120 120.400 0.037 0.000 2.500 395 D HA 0.165 4.804 4.640 -0.002 0.000 0.218 395 D C -0.238 176.019 176.300 -0.072 0.000 1.140 395 D CA -0.032 53.963 54.000 -0.009 0.000 0.830 395 D CB 0.592 41.383 40.800 -0.016 0.000 1.055 395 D HN 0.126 nan 8.370 nan 0.000 0.512 396 A N 0.707 123.470 122.820 -0.095 0.000 2.386 396 A HA 0.350 4.669 4.320 -0.002 0.000 0.248 396 A C 0.117 177.400 177.584 -0.502 0.000 1.082 396 A CA 0.051 51.856 52.037 -0.387 0.000 0.789 396 A CB 0.441 19.095 19.000 -0.578 0.000 1.025 396 A HN -0.022 nan 8.150 nan 0.000 0.490 397 Q N 0.262 119.666 119.800 -0.659 0.000 2.333 397 Q HA 0.354 4.693 4.340 -0.002 0.000 0.268 397 Q C -0.875 174.779 176.000 -0.577 0.000 1.007 397 Q CA -0.051 55.485 55.803 -0.445 0.000 0.810 397 Q CB 1.428 30.035 28.738 -0.218 0.000 1.264 397 Q HN 0.871 nan 8.270 nan 0.000 0.452 398 W N 1.914 123.235 121.300 0.034 0.000 3.177 398 W HA 0.337 4.995 4.660 -0.002 0.000 0.309 398 W C 1.099 177.743 176.519 0.209 0.000 1.224 398 W CA 0.294 57.698 57.345 0.098 0.000 1.718 398 W CB 0.762 30.264 29.460 0.070 0.000 1.078 398 W HN 0.976 nan 8.180 nan 0.000 0.618 399 G N 1.531 110.494 108.800 0.270 0.000 2.593 399 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.237 399 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.237 399 G C -0.570 174.514 174.900 0.306 0.000 1.312 399 G CA -0.248 44.996 45.100 0.241 0.000 0.896 399 G HN 0.127 nan 8.290 nan 0.000 0.574 400 E N 0.777 121.148 120.200 0.284 0.000 2.223 400 E HA 0.568 4.917 4.350 -0.002 0.000 0.282 400 E C 0.542 177.352 176.600 0.350 0.000 1.046 400 E CA 1.030 57.581 56.400 0.252 0.000 0.857 400 E CB 0.303 30.111 29.700 0.179 0.000 1.055 400 E HN 1.854 nan 8.360 nan 0.000 0.409 401 G N 1.869 110.780 108.800 0.185 0.000 2.387 401 G HA2 0.427 4.386 3.960 -0.002 0.000 0.294 401 G HA3 0.427 4.386 3.960 -0.002 0.000 0.294 401 G C -1.169 173.702 174.900 -0.049 0.000 1.509 401 G CA -0.403 44.697 45.100 -0.001 0.000 0.806 401 G HN 0.629 nan 8.290 nan 0.000 0.546 402 N N -0.134 118.506 118.700 -0.101 0.000 2.406 402 N HA 0.614 5.353 4.740 -0.002 0.000 0.251 402 N C -0.091 175.337 175.510 -0.136 0.000 1.069 402 N CA -0.290 52.712 53.050 -0.079 0.000 0.947 402 N CB 0.754 39.208 38.487 -0.054 0.000 1.111 402 N HN 0.604 nan 8.380 nan 0.000 0.497 403 I N 1.684 122.188 120.570 -0.110 0.000 2.331 403 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 403 I C 0.213 176.258 176.117 -0.121 0.000 0.998 403 I CA -0.361 60.842 61.300 -0.163 0.000 1.267 403 I CB 1.721 39.649 38.000 -0.121 0.000 1.386 403 I HN 0.399 nan 8.210 nan 0.000 0.476 404 T N 3.271 117.736 114.554 -0.147 0.000 2.807 404 T HA 0.360 4.709 4.350 -0.002 0.000 0.279 404 T C 0.626 175.259 174.700 -0.112 0.000 0.993 404 T CA -0.549 61.485 62.100 -0.110 0.000 0.970 404 T CB 1.356 70.157 68.868 -0.113 0.000 0.950 404 T HN 0.761 nan 8.240 nan 0.000 0.441 405 T N -0.378 114.128 114.554 -0.080 0.000 3.231 405 T HA 0.117 4.466 4.350 -0.002 0.000 0.292 405 T C 1.630 176.280 174.700 -0.083 0.000 1.001 405 T CA -0.402 61.657 62.100 -0.068 0.000 0.920 405 T CB -0.517 68.332 68.868 -0.030 0.000 1.140 405 T HN 0.374 nan 8.240 nan 0.000 0.525 406 L N -1.043 120.112 121.223 -0.114 0.000 2.265 406 L HA 0.414 4.753 4.340 -0.002 0.000 0.215 406 L C 0.273 176.978 176.870 -0.276 0.000 1.117 406 L CA 1.078 55.804 54.840 -0.190 0.000 0.782 406 L CB -0.574 41.358 42.059 -0.211 0.000 0.914 406 L HN 0.167 nan 8.230 nan 0.000 0.441 407 D N -0.206 120.067 120.400 -0.212 0.000 2.365 407 D HA 0.456 5.095 4.640 -0.002 0.000 0.235 407 D C 0.441 176.690 176.300 -0.084 0.000 1.368 407 D CA 0.690 54.586 54.000 -0.173 0.000 1.001 407 D CB 0.883 41.541 40.800 -0.236 0.000 1.364 407 D HN 0.392 nan 8.370 nan 0.000 0.577 408 G N 1.522 110.307 108.800 -0.026 0.000 2.539 408 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.256 408 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.256 408 G C -0.858 174.040 174.900 -0.004 0.000 1.233 408 G CA 0.016 45.130 45.100 0.022 0.000 0.936 408 G HN 0.878 nan 8.290 nan 0.000 0.571 409 V N 0.972 120.885 119.914 -0.000 0.000 2.487 409 V HA 0.733 4.852 4.120 -0.002 0.000 0.298 409 V C 0.411 176.436 176.094 -0.115 0.000 1.028 409 V CA -0.230 62.007 62.300 -0.105 0.000 0.860 409 V CB 1.563 33.265 31.823 -0.202 0.000 0.991 409 V HN 0.925 nan 8.190 nan 0.000 0.427 410 R N 3.434 123.840 120.500 -0.157 0.000 2.494 410 R HA 0.816 5.155 4.340 -0.002 0.000 0.305 410 R C -1.836 174.348 176.300 -0.193 0.000 0.959 410 R CA -0.423 55.615 56.100 -0.104 0.000 0.864 410 R CB 2.056 32.289 30.300 -0.112 0.000 1.159 410 R HN 0.539 nan 8.270 nan 0.000 0.446 411 V N 3.462 123.299 119.914 -0.129 0.000 2.444 411 V HA 0.287 4.406 4.120 -0.002 0.000 0.294 411 V C -1.048 174.898 176.094 -0.248 0.000 1.022 411 V CA -0.872 61.243 62.300 -0.307 0.000 0.850 411 V CB 1.800 33.325 31.823 -0.497 0.000 0.992 411 V HN 0.825 nan 8.190 nan 0.000 0.426 412 D N 3.824 124.077 120.400 -0.245 0.000 2.373 412 D HA 0.518 5.157 4.640 -0.002 0.000 0.227 412 D C -0.696 175.503 176.300 -0.167 0.000 1.091 412 D CA -0.088 53.866 54.000 -0.077 0.000 0.840 412 D CB 0.911 41.689 40.800 -0.037 0.000 1.060 412 D HN 0.467 nan 8.370 nan 0.000 0.502 413 Y N 1.958 122.367 120.300 0.182 0.000 2.392 413 Y HA 0.254 4.803 4.550 -0.001 0.000 0.323 413 Y C -1.008 174.964 175.900 0.120 0.000 1.291 413 Y CA -1.943 56.246 58.100 0.147 0.000 1.345 413 Y CB 0.208 38.763 38.460 0.159 0.000 1.320 413 Y HN 0.358 nan 8.280 nan 0.000 0.518 414 P HA -0.166 nan 4.420 nan 0.000 0.216 414 P C 0.280 177.676 177.300 0.160 0.000 1.153 414 P CA 1.946 65.147 63.100 0.168 0.000 0.858 414 P CB 0.187 31.968 31.700 0.134 0.000 0.789 415 K N -1.326 119.178 120.400 0.174 0.000 2.399 415 K HA 0.422 4.742 4.320 -0.002 0.000 0.204 415 K C 0.660 177.349 176.600 0.148 0.000 1.023 415 K CA -0.072 56.293 56.287 0.130 0.000 1.127 415 K CB 0.755 33.304 32.500 0.083 0.000 0.856 415 K HN 0.167 nan 8.250 nan 0.000 0.514 416 G N 0.926 109.864 108.800 0.231 0.000 2.317 416 G HA2 0.231 4.190 3.960 -0.002 0.000 0.293 416 G HA3 0.231 4.190 3.960 -0.002 0.000 0.293 416 G C -2.290 172.845 174.900 0.391 0.000 1.287 416 G CA -0.961 44.278 45.100 0.232 0.000 0.850 416 G HN 0.151 nan 8.290 nan 0.000 0.515 417 W N -0.430 120.960 121.300 0.149 0.000 3.137 417 W HA 0.778 5.437 4.660 -0.001 0.000 0.324 417 W C -0.490 176.053 176.519 0.041 0.000 1.253 417 W CA -1.091 56.313 57.345 0.098 0.000 1.183 417 W CB 1.323 30.772 29.460 -0.019 0.000 1.424 417 W HN 1.490 nan 8.180 nan 0.000 0.566 418 G N 1.230 110.135 108.800 0.176 0.000 2.619 418 G HA2 0.709 4.668 3.960 -0.002 0.000 0.296 418 G HA3 0.709 4.668 3.960 -0.002 0.000 0.296 418 G C -2.539 172.120 174.900 -0.402 0.000 1.334 418 G CA -1.002 43.784 45.100 -0.523 0.000 0.934 418 G HN 0.796 nan 8.290 nan 0.000 0.476 419 L N 0.853 121.629 121.223 -0.744 0.000 2.422 419 L HA 0.883 5.222 4.340 -0.002 0.000 0.264 419 L C -1.475 175.256 176.870 -0.231 0.000 0.984 419 L CA -0.972 53.732 54.840 -0.226 0.000 0.819 419 L CB 2.397 44.451 42.059 -0.008 0.000 1.330 419 L HN 0.646 nan 8.230 nan 0.000 0.410 420 V N 5.402 125.379 119.914 0.104 0.000 2.569 420 V HA 0.804 4.923 4.120 -0.002 0.000 0.301 420 V C -1.040 175.119 176.094 0.109 0.000 1.044 420 V CA -0.239 62.154 62.300 0.155 0.000 0.874 420 V CB 1.716 33.764 31.823 0.375 0.000 1.002 420 V HN 1.045 nan 8.190 nan 0.000 0.424 421 R N 5.357 125.902 120.500 0.075 0.000 2.836 421 R HA 0.933 5.272 4.340 -0.002 0.000 0.269 421 R C -0.753 175.592 176.300 0.076 0.000 1.010 421 R CA -0.581 55.562 56.100 0.072 0.000 0.930 421 R CB 2.041 32.363 30.300 0.038 0.000 1.218 421 R HN 0.802 nan 8.270 nan 0.000 0.473 422 A N 1.208 124.083 122.820 0.092 0.000 2.331 422 A HA 0.362 4.681 4.320 -0.002 0.000 0.283 422 A C 0.103 177.722 177.584 0.057 0.000 1.142 422 A CA -0.407 51.650 52.037 0.033 0.000 0.812 422 A CB 0.993 19.966 19.000 -0.046 0.000 1.074 422 A HN 0.709 nan 8.150 nan 0.000 0.497 423 S N 1.240 116.948 115.700 0.013 0.000 2.564 423 S HA 0.062 4.531 4.470 -0.002 0.000 0.278 423 S C 0.730 175.356 174.600 0.044 0.000 1.333 423 S CA -0.238 57.991 58.200 0.050 0.000 1.048 423 S CB -0.101 63.121 63.200 0.037 0.000 0.900 423 S HN 0.672 nan 8.310 nan 0.000 0.505 424 N N 1.447 120.202 118.700 0.090 0.000 2.398 424 N HA 0.069 4.808 4.740 -0.002 0.000 0.188 424 N C 1.073 176.570 175.510 -0.022 0.000 1.122 424 N CA 0.708 53.783 53.050 0.042 0.000 0.866 424 N CB 0.390 38.816 38.487 -0.103 0.000 0.970 424 N HN 0.797 nan 8.380 nan 0.000 0.462 425 T N -4.530 110.033 114.554 0.016 0.000 2.958 425 T HA 0.123 4.472 4.350 -0.002 0.000 0.256 425 T C 0.569 175.288 174.700 0.033 0.000 0.983 425 T CA -0.044 62.073 62.100 0.027 0.000 0.924 425 T CB 0.202 69.112 68.868 0.071 0.000 1.136 425 T HN 0.054 nan 8.240 nan 0.000 0.506 426 T N 0.021 114.585 114.554 0.017 0.000 2.883 426 T HA 0.607 4.956 4.350 -0.002 0.000 0.301 426 T C -3.310 171.374 174.700 -0.028 0.000 1.158 426 T CA -1.826 60.280 62.100 0.011 0.000 1.007 426 T CB 2.028 70.915 68.868 0.030 0.000 1.186 426 T HN -0.201 nan 8.240 nan 0.000 0.499 427 P HA 0.321 nan 4.420 nan 0.000 0.218 427 P C -0.200 177.072 177.300 -0.046 0.000 1.793 427 P CA -0.257 62.808 63.100 -0.058 0.000 0.941 427 P CB -0.506 31.173 31.700 -0.034 0.000 1.919 428 V N -1.162 118.725 119.914 -0.045 0.000 2.962 428 V HA 0.552 4.671 4.120 -0.002 0.000 0.313 428 V C -0.957 175.132 176.094 -0.009 0.000 1.099 428 V CA -1.391 60.903 62.300 -0.011 0.000 0.971 428 V CB 2.413 34.248 31.823 0.019 0.000 1.028 428 V HN -0.090 nan 8.190 nan 0.000 0.430 429 L N 3.688 124.926 121.223 0.025 0.000 2.289 429 L HA 0.657 4.996 4.340 -0.002 0.000 0.285 429 L C -0.505 176.410 176.870 0.074 0.000 1.049 429 L CA -0.775 54.097 54.840 0.054 0.000 0.804 429 L CB 1.742 43.855 42.059 0.090 0.000 1.195 429 L HN 0.560 nan 8.230 nan 0.000 0.428 430 V N 5.009 124.960 119.914 0.063 0.000 2.370 430 V HA 0.439 4.558 4.120 -0.002 0.000 0.283 430 V C -0.095 176.006 176.094 0.012 0.000 1.023 430 V CA -0.442 61.884 62.300 0.044 0.000 0.857 430 V CB 1.587 33.430 31.823 0.033 0.000 0.985 430 V HN 0.445 nan 8.190 nan 0.000 0.443 431 L N 5.392 126.602 121.223 -0.022 0.000 2.341 431 L HA 0.760 5.099 4.340 -0.002 0.000 0.267 431 L C -0.036 176.630 176.870 -0.341 0.000 1.009 431 L CA -0.423 54.291 54.840 -0.210 0.000 0.819 431 L CB 1.811 43.786 42.059 -0.141 0.000 1.323 431 L HN 0.493 nan 8.230 nan 0.000 0.425 432 R N 0.963 121.075 120.500 -0.647 0.000 2.668 432 R HA 0.729 5.068 4.340 -0.002 0.000 0.272 432 R C -1.927 173.636 176.300 -1.228 0.000 1.019 432 R CA -0.687 55.038 56.100 -0.626 0.000 0.894 432 R CB 2.122 32.259 30.300 -0.271 0.000 1.228 432 R HN 0.461 nan 8.270 nan 0.000 0.460 433 F N 0.391 119.909 119.950 -0.719 0.000 2.588 433 F HA 0.458 4.984 4.527 -0.001 0.000 0.310 433 F C -0.044 175.182 175.800 -0.958 0.000 1.082 433 F CA -0.641 56.827 58.000 -0.887 0.000 0.929 433 F CB 2.443 41.064 39.000 -0.632 0.000 1.254 433 F HN 0.358 nan 8.300 nan 0.000 0.455 434 E N 1.208 120.823 120.200 -0.975 0.000 2.383 434 E HA 0.875 5.224 4.350 -0.002 0.000 0.275 434 E C -1.747 174.635 176.600 -0.363 0.000 0.918 434 E CA -0.920 55.086 56.400 -0.655 0.000 0.764 434 E CB 2.678 31.927 29.700 -0.751 0.000 1.252 434 E HN 0.817 nan 8.360 nan 0.000 0.449 435 A N 2.308 125.037 122.820 -0.152 0.000 2.601 435 A HA 0.346 4.665 4.320 -0.002 0.000 0.291 435 A C -0.702 176.879 177.584 -0.005 0.000 1.075 435 A CA -0.558 51.450 52.037 -0.048 0.000 0.671 435 A CB 1.203 20.172 19.000 -0.052 0.000 1.277 435 A HN 0.648 nan 8.150 nan 0.000 0.417 436 D N 0.501 120.915 120.400 0.023 0.000 2.183 436 D HA 0.080 4.719 4.640 -0.002 0.000 0.203 436 D C 0.998 177.304 176.300 0.010 0.000 0.969 436 D CA 2.435 56.451 54.000 0.026 0.000 0.842 436 D CB 0.098 40.920 40.800 0.037 0.000 0.957 436 D HN 0.820 nan 8.370 nan 0.000 0.484 437 T N -2.990 111.563 114.554 -0.002 0.000 2.903 437 T HA 0.301 4.650 4.350 -0.002 0.000 0.299 437 T C 0.779 175.462 174.700 -0.028 0.000 1.093 437 T CA -0.840 61.254 62.100 -0.011 0.000 1.002 437 T CB 2.538 71.402 68.868 -0.007 0.000 1.127 437 T HN -0.319 nan 8.240 nan 0.000 0.488 438 E N 1.077 121.260 120.200 -0.030 0.000 2.118 438 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 438 E C 2.500 179.071 176.600 -0.049 0.000 0.992 438 E CA 1.973 58.348 56.400 -0.042 0.000 0.804 438 E CB -0.612 29.068 29.700 -0.034 0.000 0.741 438 E HN 0.958 nan 8.360 nan 0.000 0.458 439 E N 1.494 121.672 120.200 -0.037 0.000 2.051 439 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 439 E C 1.858 178.429 176.600 -0.048 0.000 0.991 439 E CA 1.698 58.075 56.400 -0.038 0.000 0.799 439 E CB -0.640 29.045 29.700 -0.026 0.000 0.748 439 E HN 0.256 nan 8.360 nan 0.000 0.449 440 E N -0.144 120.031 120.200 -0.042 0.000 2.077 440 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 440 E C 1.989 178.546 176.600 -0.071 0.000 0.989 440 E CA 1.146 57.519 56.400 -0.046 0.000 0.800 440 E CB -0.426 29.264 29.700 -0.017 0.000 0.746 440 E HN 0.434 nan 8.360 nan 0.000 0.452 441 L N 0.953 122.123 121.223 -0.088 0.000 2.013 441 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 441 L C 2.268 179.015 176.870 -0.205 0.000 1.073 441 L CA 2.317 57.069 54.840 -0.148 0.000 0.753 441 L CB -0.630 41.342 42.059 -0.144 0.000 0.890 441 L HN 0.165 nan 8.230 nan 0.000 0.432 442 E N -0.448 119.663 120.200 -0.148 0.000 2.150 442 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 442 E C 2.370 178.909 176.600 -0.102 0.000 0.985 442 E CA 1.066 57.386 56.400 -0.133 0.000 0.814 442 E CB -0.199 29.452 29.700 -0.082 0.000 0.752 442 E HN 0.421 nan 8.360 nan 0.000 0.466 443 R N -0.121 120.328 120.500 -0.086 0.000 2.073 443 R HA -0.077 4.263 4.340 -0.002 0.000 0.234 443 R C 2.363 178.628 176.300 -0.058 0.000 1.134 443 R CA 1.625 57.682 56.100 -0.071 0.000 0.952 443 R CB -0.325 29.924 30.300 -0.086 0.000 0.850 443 R HN 0.238 nan 8.270 nan 0.000 0.433 444 I N 0.819 121.347 120.570 -0.070 0.000 2.142 444 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 444 I C 2.300 178.462 176.117 0.076 0.000 1.078 444 I CA 1.465 62.806 61.300 0.068 0.000 1.343 444 I CB -0.274 37.820 38.000 0.157 0.000 1.046 444 I HN 0.107 nan 8.210 nan 0.000 0.405 445 K N 0.258 120.426 120.400 -0.387 0.000 2.127 445 K HA -0.196 4.124 4.320 -0.002 0.000 0.208 445 K C 2.084 178.721 176.600 0.063 0.000 1.047 445 K CA 2.059 57.979 56.287 -0.612 0.000 0.927 445 K CB -0.332 31.716 32.500 -0.752 0.000 0.716 445 K HN 0.316 nan 8.250 nan 0.000 0.450 446 T N 0.396 114.989 114.554 0.064 0.000 2.821 446 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 446 T C 1.883 176.689 174.700 0.176 0.000 1.046 446 T CA 1.025 63.194 62.100 0.114 0.000 1.139 446 T CB -0.072 68.821 68.868 0.042 0.000 0.871 446 T HN -0.050 nan 8.240 nan 0.000 0.454 447 V N 0.896 120.946 119.914 0.226 0.000 2.255 447 V HA -0.151 3.968 4.120 -0.002 0.000 0.247 447 V C 2.110 178.413 176.094 0.348 0.000 1.051 447 V CA 1.737 64.192 62.300 0.258 0.000 1.018 447 V CB -0.738 31.296 31.823 0.351 0.000 0.641 447 V HN 0.387 nan 8.190 nan 0.000 0.445 448 F N 0.185 120.401 119.950 0.443 0.000 2.134 448 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 448 F C 2.597 178.647 175.800 0.417 0.000 1.097 448 F CA 1.918 60.276 58.000 0.597 0.000 1.264 448 F CB -0.550 38.932 39.000 0.803 0.000 1.001 448 F HN -0.020 nan 8.300 nan 0.000 0.479 449 R N 0.496 121.310 120.500 0.523 0.000 2.083 449 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 449 R C 2.053 178.417 176.300 0.107 0.000 1.137 449 R CA 1.881 58.117 56.100 0.227 0.000 0.951 449 R CB -0.324 30.050 30.300 0.122 0.000 0.851 449 R HN 0.195 nan 8.270 nan 0.000 0.434 450 N N 0.321 119.072 118.700 0.085 0.000 2.120 450 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 450 N C 1.775 177.256 175.510 -0.049 0.000 1.024 450 N CA 1.134 54.185 53.050 0.002 0.000 0.852 450 N CB -0.262 38.214 38.487 -0.017 0.000 1.003 450 N HN 0.282 nan 8.380 nan 0.000 0.424 451 Q N 0.757 120.500 119.800 -0.095 0.000 2.084 451 Q HA 0.011 4.350 4.340 -0.002 0.000 0.202 451 Q C 2.432 178.389 176.000 -0.072 0.000 0.978 451 Q CA 0.726 56.392 55.803 -0.229 0.000 0.844 451 Q CB -0.610 27.741 28.738 -0.645 0.000 0.898 451 Q HN 0.414 nan 8.270 nan 0.000 0.426 452 L N 0.652 121.909 121.223 0.056 0.000 2.017 452 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 452 L C 2.333 179.219 176.870 0.027 0.000 1.073 452 L CA 1.113 56.002 54.840 0.083 0.000 0.745 452 L CB -0.452 41.695 42.059 0.146 0.000 0.894 452 L HN 0.077 nan 8.230 nan 0.000 0.432 453 K N 0.203 120.608 120.400 0.007 0.000 2.152 453 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 453 K C 2.133 178.720 176.600 -0.022 0.000 1.048 453 K CA 1.443 57.722 56.287 -0.013 0.000 0.933 453 K CB -0.500 31.987 32.500 -0.020 0.000 0.721 453 K HN 0.328 nan 8.250 nan 0.000 0.447 454 A N 0.857 123.655 122.820 -0.037 0.000 1.930 454 A HA -0.098 4.222 4.320 -0.002 0.000 0.217 454 A C 2.466 180.031 177.584 -0.032 0.000 1.175 454 A CA 1.369 53.377 52.037 -0.048 0.000 0.627 454 A CB -0.469 18.481 19.000 -0.084 0.000 0.815 454 A HN 0.058 nan 8.150 nan 0.000 0.443 455 V N -0.053 119.848 119.914 -0.020 0.000 2.307 455 V HA -0.070 4.049 4.120 -0.002 0.000 0.245 455 V C 0.714 176.810 176.094 0.002 0.000 1.045 455 V CA 1.977 64.276 62.300 -0.001 0.000 1.024 455 V CB -0.498 31.338 31.823 0.021 0.000 0.651 455 V HN 0.669 nan 8.190 nan 0.000 0.449 456 D N -1.391 119.011 120.400 0.003 0.000 2.354 456 D HA 0.148 4.787 4.640 -0.002 0.000 0.230 456 D C 0.712 177.009 176.300 -0.004 0.000 1.361 456 D CA 0.358 54.359 54.000 0.002 0.000 0.992 456 D CB 1.389 42.194 40.800 0.008 0.000 1.409 456 D HN 0.163 nan 8.370 nan 0.000 0.573 457 S N 1.125 116.820 115.700 -0.009 0.000 2.595 457 S HA -0.097 4.372 4.470 -0.002 0.000 0.235 457 S C 1.481 176.072 174.600 -0.015 0.000 0.974 457 S CA 0.781 58.973 58.200 -0.014 0.000 0.942 457 S CB -0.268 62.923 63.200 -0.015 0.000 0.766 457 S HN 0.366 nan 8.310 nan 0.000 0.536 458 S N 0.538 116.231 115.700 -0.011 0.000 2.517 458 S HA 0.310 4.779 4.470 -0.002 0.000 0.214 458 S C 0.509 175.101 174.600 -0.013 0.000 0.991 458 S CA -0.600 57.594 58.200 -0.011 0.000 0.906 458 S CB -0.599 62.597 63.200 -0.006 0.000 0.789 458 S HN 0.467 nan 8.310 nan 0.000 0.513 459 L N 3.549 124.765 121.223 -0.011 0.000 2.540 459 L HA 0.191 4.530 4.340 -0.002 0.000 0.276 459 L C -2.090 174.761 176.870 -0.032 0.000 1.212 459 L CA -1.216 53.617 54.840 -0.012 0.000 0.893 459 L CB 0.152 42.211 42.059 0.001 0.000 1.138 459 L HN 0.160 nan 8.230 nan 0.000 0.491 460 P HA 0.063 nan 4.420 nan 0.000 0.247 460 P C -0.429 176.816 177.300 -0.091 0.000 1.756 460 P CA -0.253 62.818 63.100 -0.049 0.000 1.117 460 P CB 0.174 31.860 31.700 -0.024 0.000 1.869 461 V N 1.718 121.533 119.914 -0.165 0.000 2.415 461 V HA 0.282 4.401 4.120 -0.002 0.000 0.267 461 V C -1.756 174.096 176.094 -0.403 0.000 1.042 461 V CA -1.587 60.490 62.300 -0.372 0.000 1.000 461 V CB 0.339 31.866 31.823 -0.492 0.000 1.015 461 V HN 0.246 nan 8.190 nan 0.000 0.478 462 P HA 0.363 nan 4.420 nan 0.000 0.228 462 P C -0.673 176.647 177.300 0.032 0.000 1.764 462 P CA 0.040 63.087 63.100 -0.088 0.000 0.929 462 P CB -0.711 31.019 31.700 0.049 0.000 1.675 463 F N 0.000 119.958 119.950 0.013 0.000 2.286 463 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 463 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 463 F CB 0.000 38.964 39.000 -0.060 0.000 1.145 463 F HN 0.000 nan 8.300 nan 0.000 0.574