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 2x55_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLIPNISPDS FTVAASTGML SGKSHEMLYD AETGRKISQL DWKIKNVAIL DATA SEQUENCE KGDISWDPYS FLTLNARGWT SLASGSGNMD DYDWMNENQS EWTDHSSHPA DATA SEQUENCE TNVNHANEYD LNVKGWLLQD ENYKAGITAG YQETRFSWTA TGGSYSYNNG DATA SEQUENCE AYTGNFPKGV RVIGYNQRFS MPYIGLAGQY RINDFELNAL FKFSDWVRAH DATA SEQUENCE DNDEHYMRDL TFREKTSGSR YYGTVINAGY YVTPNAKVFA EFTYSKYDEX DATA SEQUENCE XXXXXXXXXX XXXXXSIGGD AAGISNKNYT VTAGLQYRFG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 4 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 L N -1.093 120.095 121.223 -0.058 0.000 3.723 5 L HA 0.546 4.885 4.340 -0.003 0.000 0.048 5 L C 0.222 177.023 176.870 -0.114 0.000 2.015 5 L CA 0.917 55.714 54.840 -0.071 0.000 0.953 5 L CB -2.045 nan 42.059 nan 0.000 2.144 5 L HN 2.298 nan 8.230 nan 0.000 0.635 6 I N -1.204 119.274 120.570 -0.153 0.000 3.133 6 I HA 0.879 5.047 4.170 -0.003 0.000 0.311 6 I C -2.615 173.306 176.117 -0.327 0.000 1.072 6 I CA -2.495 58.666 61.300 -0.232 0.000 1.015 6 I CB 1.561 39.435 38.000 -0.209 0.000 1.233 6 I HN 0.456 nan 8.210 nan 0.000 0.473 7 P HA 0.121 nan 4.420 nan 0.000 0.271 7 P C -1.212 175.842 177.300 -0.411 0.000 1.218 7 P CA -0.036 62.641 63.100 -0.705 0.000 0.780 7 P CB 0.297 31.286 31.700 -1.185 0.000 0.901 8 N N 2.704 121.206 118.700 -0.330 0.000 2.420 8 N HA 0.257 4.996 4.740 -0.003 0.000 0.249 8 N C -1.188 174.196 175.510 -0.210 0.000 1.033 8 N CA -0.044 52.872 53.050 -0.223 0.000 0.944 8 N CB -0.376 38.006 38.487 -0.175 0.000 1.113 8 N HN 0.230 nan 8.380 nan 0.000 0.502 9 I N 2.216 122.682 120.570 -0.174 0.000 2.411 9 I HA 0.253 4.422 4.170 -0.003 0.000 0.284 9 I C -0.233 175.833 176.117 -0.085 0.000 1.012 9 I CA -0.573 60.647 61.300 -0.134 0.000 1.119 9 I CB 1.465 39.376 38.000 -0.149 0.000 1.261 9 I HN 0.353 nan 8.210 nan 0.000 0.448 10 S N 6.880 122.547 115.700 -0.055 0.000 2.690 10 S HA 0.558 5.027 4.470 -0.003 0.000 0.291 10 S C -2.403 172.201 174.600 0.007 0.000 1.138 10 S CA -1.208 56.980 58.200 -0.021 0.000 1.013 10 S CB 1.225 64.421 63.200 -0.006 0.000 1.053 10 S HN 0.398 nan 8.310 nan 0.000 0.539 11 P HA 0.175 nan 4.420 nan 0.000 0.271 11 P C -0.218 177.121 177.300 0.064 0.000 1.218 11 P CA 0.381 63.498 63.100 0.028 0.000 0.780 11 P CB 0.100 31.819 31.700 0.031 0.000 0.901 12 D N -0.251 120.184 120.400 0.059 0.000 2.870 12 D HA -0.141 4.497 4.640 -0.003 0.000 0.228 12 D C -0.225 176.283 176.300 0.347 0.000 1.147 12 D CA 1.200 55.307 54.000 0.178 0.000 0.757 12 D CB -1.298 39.610 40.800 0.179 0.000 1.091 12 D HN 0.459 nan 8.370 nan 0.000 0.429 13 S N -0.744 115.117 115.700 0.270 0.000 2.707 13 S HA 0.797 5.265 4.470 -0.003 0.000 0.276 13 S C 0.088 174.986 174.600 0.497 0.000 1.179 13 S CA -0.517 57.855 58.200 0.286 0.000 0.992 13 S CB 1.696 64.951 63.200 0.091 0.000 1.030 13 S HN 0.506 nan 8.310 nan 0.000 0.554 14 F N -1.781 118.339 119.950 0.284 0.000 2.643 14 F HA 0.837 5.362 4.527 -0.002 0.000 0.314 14 F C -0.612 175.367 175.800 0.298 0.000 1.096 14 F CA -0.790 57.392 58.000 0.303 0.000 0.953 14 F CB 1.327 40.476 39.000 0.248 0.000 1.345 14 F HN 0.812 nan 8.300 nan 0.000 0.468 15 T N -0.396 114.392 114.554 0.390 0.000 2.893 15 T HA 0.821 5.169 4.350 -0.003 0.000 0.291 15 T C -1.507 173.426 174.700 0.389 0.000 1.028 15 T CA -0.800 61.449 62.100 0.249 0.000 0.995 15 T CB 1.614 70.564 68.868 0.138 0.000 1.051 15 T HN 0.764 nan 8.240 nan 0.000 0.470 16 V N 1.229 121.364 119.914 0.368 0.000 2.656 16 V HA 0.881 4.999 4.120 -0.003 0.000 0.307 16 V C -0.108 176.149 176.094 0.272 0.000 1.051 16 V CA -0.803 61.713 62.300 0.360 0.000 0.893 16 V CB 1.436 33.540 31.823 0.468 0.000 0.999 16 V HN 1.412 nan 8.190 nan 0.000 0.426 17 A N 3.334 126.301 122.820 0.245 0.000 2.449 17 A HA 1.024 5.343 4.320 -0.003 0.000 0.302 17 A C -0.626 177.124 177.584 0.275 0.000 1.048 17 A CA -0.233 51.970 52.037 0.277 0.000 0.708 17 A CB 1.991 21.136 19.000 0.241 0.000 1.274 17 A HN 1.585 nan 8.150 nan 0.000 0.410 18 A N 0.934 123.921 122.820 0.277 0.000 2.449 18 A HA 0.928 5.247 4.320 -0.003 0.000 0.302 18 A C -0.248 177.437 177.584 0.169 0.000 1.048 18 A CA 0.121 52.285 52.037 0.211 0.000 0.708 18 A CB 1.408 20.495 19.000 0.144 0.000 1.274 18 A HN 2.290 nan 8.150 nan 0.000 0.410 19 S N 0.040 115.828 115.700 0.147 0.000 2.588 19 S HA 0.909 5.377 4.470 -0.003 0.000 0.275 19 S C -0.476 174.150 174.600 0.044 0.000 1.130 19 S CA -0.034 58.187 58.200 0.035 0.000 0.855 19 S CB 1.626 64.856 63.200 0.050 0.000 1.116 19 S HN 1.901 nan 8.310 nan 0.000 0.472 20 T N -1.859 112.693 114.554 -0.003 0.000 2.906 20 T HA 0.950 5.299 4.350 -0.003 0.000 0.295 20 T C 0.273 174.970 174.700 -0.005 0.000 1.061 20 T CA -0.117 61.989 62.100 0.009 0.000 1.000 20 T CB 1.220 70.092 68.868 0.006 0.000 1.103 20 T HN 1.865 nan 8.240 nan 0.000 0.486 21 G N 1.255 110.050 108.800 -0.008 0.000 2.498 21 G HA2 0.488 4.447 3.960 -0.003 0.000 0.181 21 G HA3 0.488 4.447 3.960 -0.003 0.000 0.181 21 G C -1.459 173.418 174.900 -0.038 0.000 1.169 21 G CA -0.379 44.713 45.100 -0.013 0.000 0.992 21 G HN 1.270 nan 8.290 nan 0.000 0.490 22 M N -0.436 119.130 119.600 -0.057 0.000 2.591 22 M HA 0.926 5.404 4.480 -0.003 0.000 0.306 22 M C -1.568 174.610 176.300 -0.203 0.000 1.190 22 M CA -1.000 54.243 55.300 -0.094 0.000 0.889 22 M CB 2.582 35.156 32.600 -0.042 0.000 1.728 22 M HN 0.857 nan 8.290 nan 0.000 0.458 23 L N 1.798 122.871 121.223 -0.249 0.000 2.346 23 L HA 0.888 5.226 4.340 -0.003 0.000 0.276 23 L C -1.319 175.357 176.870 -0.323 0.000 1.006 23 L CA 0.364 54.987 54.840 -0.362 0.000 0.817 23 L CB 2.347 44.180 42.059 -0.376 0.000 1.272 23 L HN 0.933 nan 8.230 nan 0.000 0.421 24 S N 2.087 117.478 115.700 -0.514 0.000 2.618 24 S HA 1.023 5.492 4.470 -0.003 0.000 0.277 24 S C -0.504 173.912 174.600 -0.307 0.000 1.138 24 S CA -0.145 57.810 58.200 -0.409 0.000 0.844 24 S CB 1.864 64.745 63.200 -0.532 0.000 1.127 24 S HN 1.238 nan 8.310 nan 0.000 0.474 25 G N 0.935 109.693 108.800 -0.071 0.000 2.317 25 G HA2 0.500 4.459 3.960 -0.003 0.000 0.293 25 G HA3 0.500 4.459 3.960 -0.003 0.000 0.293 25 G C -2.250 172.689 174.900 0.064 0.000 1.287 25 G CA -0.662 44.453 45.100 0.026 0.000 0.850 25 G HN 0.637 nan 8.290 nan 0.000 0.515 26 K N -0.126 120.298 120.400 0.041 0.000 2.550 26 K HA 0.630 4.949 4.320 -0.003 0.000 0.252 26 K C -1.182 175.357 176.600 -0.103 0.000 0.943 26 K CA -0.508 55.772 56.287 -0.012 0.000 0.806 26 K CB 1.835 34.323 32.500 -0.021 0.000 1.289 26 K HN 0.584 nan 8.250 nan 0.000 0.435 27 S N 1.465 117.089 115.700 -0.126 0.000 2.578 27 S HA 0.494 4.962 4.470 -0.003 0.000 0.301 27 S C -1.366 173.068 174.600 -0.276 0.000 1.091 27 S CA -0.617 57.539 58.200 -0.073 0.000 1.032 27 S CB 0.873 64.164 63.200 0.153 0.000 1.064 27 S HN 0.572 nan 8.310 nan 0.000 0.508 28 H N 0.766 119.970 119.070 0.224 0.000 2.538 28 H HA 0.465 5.019 4.556 -0.003 0.000 0.353 28 H C -0.573 174.873 175.328 0.195 0.000 1.109 28 H CA -0.576 55.576 56.048 0.174 0.000 1.192 28 H CB 1.381 31.229 29.762 0.143 0.000 1.555 28 H HN 0.509 nan 8.280 nan 0.000 0.518 29 E N 3.606 123.933 120.200 0.212 0.000 2.182 29 E HA 0.351 4.700 4.350 -0.003 0.000 0.258 29 E C -1.327 175.298 176.600 0.042 0.000 0.879 29 E CA -0.931 55.523 56.400 0.090 0.000 0.754 29 E CB 0.891 30.458 29.700 -0.222 0.000 1.162 29 E HN 0.408 nan 8.360 nan 0.000 0.419 30 M N 4.216 123.840 119.600 0.041 0.000 2.456 30 M HA 0.412 4.890 4.480 -0.003 0.000 0.324 30 M C -1.578 174.633 176.300 -0.148 0.000 1.124 30 M CA -0.889 54.352 55.300 -0.098 0.000 0.959 30 M CB 1.766 34.297 32.600 -0.115 0.000 1.692 30 M HN 0.538 nan 8.290 nan 0.000 0.444 31 L N 4.270 125.335 121.223 -0.264 0.000 2.349 31 L HA 0.623 4.961 4.340 -0.003 0.000 0.278 31 L C -2.002 174.673 176.870 -0.325 0.000 0.996 31 L CA -0.149 54.582 54.840 -0.182 0.000 0.825 31 L CB 0.985 42.980 42.059 -0.107 0.000 1.243 31 L HN 0.645 nan 8.230 nan 0.000 0.412 32 Y N 1.873 122.180 120.300 0.011 0.000 2.496 32 Y HA 0.403 4.951 4.550 -0.003 0.000 0.331 32 Y C 0.115 176.019 175.900 0.008 0.000 1.140 32 Y CA -0.614 57.483 58.100 -0.005 0.000 1.166 32 Y CB 1.241 39.691 38.460 -0.016 0.000 1.249 32 Y HN 0.538 nan 8.280 nan 0.000 0.479 33 D N 1.270 121.776 120.400 0.175 0.000 2.338 33 D HA 0.161 4.799 4.640 -0.003 0.000 0.255 33 D C 0.654 177.015 176.300 0.101 0.000 1.237 33 D CA 0.223 54.289 54.000 0.109 0.000 0.883 33 D CB 1.504 42.351 40.800 0.079 0.000 1.087 33 D HN 0.746 nan 8.370 nan 0.000 0.485 34 A N 4.404 127.273 122.820 0.083 0.000 2.070 34 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 34 A C 1.805 179.408 177.584 0.032 0.000 1.159 34 A CA 1.130 53.200 52.037 0.055 0.000 0.656 34 A CB -0.212 18.818 19.000 0.050 0.000 0.800 34 A HN 0.721 nan 8.150 nan 0.000 0.453 35 E N -0.803 119.417 120.200 0.035 0.000 2.112 35 E HA -0.101 4.248 4.350 -0.003 0.000 0.190 35 E C 1.961 178.570 176.600 0.016 0.000 0.979 35 E CA 1.559 57.972 56.400 0.023 0.000 0.814 35 E CB -0.155 29.561 29.700 0.026 0.000 0.762 35 E HN 0.790 nan 8.360 nan 0.000 0.460 36 T N -4.090 110.477 114.554 0.021 0.000 2.971 36 T HA 0.334 4.682 4.350 -0.003 0.000 0.252 36 T C 1.582 176.283 174.700 0.002 0.000 1.022 36 T CA 0.405 62.512 62.100 0.013 0.000 0.980 36 T CB 0.969 69.849 68.868 0.019 0.000 1.044 36 T HN 0.271 nan 8.240 nan 0.000 0.501 37 G N 1.915 110.720 108.800 0.009 0.000 2.179 37 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 37 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 37 G C 0.153 175.089 174.900 0.060 0.000 0.977 37 G CA 0.171 45.258 45.100 -0.022 0.000 0.641 37 G HN 0.838 nan 8.290 nan 0.000 0.533 38 R N 0.896 121.437 120.500 0.069 0.000 2.491 38 R HA 0.414 4.752 4.340 -0.003 0.000 0.283 38 R C 0.636 176.990 176.300 0.089 0.000 1.072 38 R CA -0.175 55.951 56.100 0.044 0.000 1.048 38 R CB 0.295 30.600 30.300 0.009 0.000 0.983 38 R HN 0.243 nan 8.270 nan 0.000 0.450 39 K N 4.110 124.467 120.400 -0.070 0.000 2.379 39 K HA 0.056 4.375 4.320 -0.003 0.000 0.284 39 K C 0.561 177.028 176.600 -0.221 0.000 1.044 39 K CA 0.018 56.116 56.287 -0.314 0.000 0.974 39 K CB 0.589 32.699 32.500 -0.651 0.000 0.962 39 K HN 0.613 nan 8.250 nan 0.000 0.474 40 I N 1.272 121.796 120.570 -0.077 0.000 3.039 40 I HA 0.003 4.172 4.170 -0.003 0.000 0.270 40 I C 0.055 176.355 176.117 0.305 0.000 1.150 40 I CA 0.120 61.505 61.300 0.142 0.000 1.448 40 I CB 0.608 38.651 38.000 0.072 0.000 1.197 40 I HN 0.417 nan 8.210 nan 0.000 0.450 41 S N 0.257 116.046 115.700 0.148 0.000 2.549 41 S HA 0.509 4.978 4.470 -0.003 0.000 0.280 41 S C -0.877 173.817 174.600 0.156 0.000 1.109 41 S CA -0.572 57.741 58.200 0.189 0.000 0.905 41 S CB 2.673 65.879 63.200 0.010 0.000 1.081 41 S HN 0.191 nan 8.310 nan 0.000 0.477 42 Q N 2.345 122.297 119.800 0.254 0.000 2.275 42 Q HA 0.472 4.811 4.340 -0.003 0.000 0.258 42 Q C -2.010 174.057 176.000 0.112 0.000 0.960 42 Q CA -0.520 55.398 55.803 0.193 0.000 0.801 42 Q CB 0.829 29.773 28.738 0.342 0.000 1.302 42 Q HN 0.619 nan 8.270 nan 0.000 0.433 43 L N 3.309 124.522 121.223 -0.016 0.000 2.296 43 L HA 0.527 4.866 4.340 -0.003 0.000 0.286 43 L C -0.778 175.940 176.870 -0.252 0.000 1.023 43 L CA -0.830 53.867 54.840 -0.240 0.000 0.812 43 L CB 1.490 43.326 42.059 -0.373 0.000 1.223 43 L HN 0.640 nan 8.230 nan 0.000 0.421 44 D N 3.135 123.347 120.400 -0.312 0.000 2.329 44 D HA 0.291 4.929 4.640 -0.003 0.000 0.232 44 D C -0.886 175.094 176.300 -0.533 0.000 1.088 44 D CA 0.077 53.935 54.000 -0.237 0.000 0.835 44 D CB 1.035 41.833 40.800 -0.003 0.000 1.078 44 D HN 0.253 nan 8.370 nan 0.000 0.495 45 W N 2.469 123.491 121.300 -0.463 0.000 2.294 45 W HA 0.307 4.965 4.660 -0.003 0.000 0.314 45 W C 0.768 177.056 176.519 -0.385 0.000 1.044 45 W CA -0.943 55.978 57.345 -0.708 0.000 1.284 45 W CB 1.193 29.726 29.460 -1.546 0.000 1.231 45 W HN -0.013 nan 8.180 nan 0.000 0.419 46 K N 3.420 123.851 120.400 0.052 0.000 2.143 46 K HA 0.597 4.915 4.320 -0.003 0.000 0.272 46 K C -0.716 176.132 176.600 0.413 0.000 1.001 46 K CA -0.580 55.817 56.287 0.184 0.000 0.915 46 K CB 0.839 33.404 32.500 0.108 0.000 1.047 46 K HN 0.476 nan 8.250 nan 0.000 0.458 47 I N 4.804 125.553 120.570 0.298 0.000 2.354 47 I HA 0.165 4.334 4.170 -0.003 0.000 0.286 47 I C 0.501 176.680 176.117 0.103 0.000 1.007 47 I CA -0.408 61.023 61.300 0.219 0.000 1.167 47 I CB 1.708 39.769 38.000 0.101 0.000 1.320 47 I HN 0.671 nan 8.210 nan 0.000 0.458 48 K N 3.014 123.475 120.400 0.102 0.000 2.102 48 K HA 0.146 4.465 4.320 -0.003 0.000 0.208 48 K C 0.626 177.245 176.600 0.032 0.000 1.027 48 K CA 0.571 56.902 56.287 0.073 0.000 0.958 48 K CB 0.219 32.771 32.500 0.086 0.000 0.819 48 K HN 0.407 nan 8.250 nan 0.000 0.453 49 N N 0.463 119.182 118.700 0.032 0.000 2.480 49 N HA 0.201 4.940 4.740 -0.003 0.000 0.289 49 N C -2.006 173.507 175.510 0.004 0.000 1.073 49 N CA -0.268 52.786 53.050 0.006 0.000 0.885 49 N CB 1.907 40.406 38.487 0.020 0.000 1.421 49 N HN -0.196 nan 8.380 nan 0.000 0.503 50 V N 1.979 121.879 119.914 -0.024 0.000 2.483 50 V HA 0.654 4.772 4.120 -0.003 0.000 0.297 50 V C 0.230 176.308 176.094 -0.027 0.000 1.027 50 V CA -1.073 61.219 62.300 -0.012 0.000 0.855 50 V CB 1.298 33.118 31.823 -0.005 0.000 0.995 50 V HN 0.802 nan 8.190 nan 0.000 0.424 51 A N 6.778 129.596 122.820 -0.002 0.000 2.450 51 A HA 0.750 5.069 4.320 -0.003 0.000 0.255 51 A C -0.211 177.380 177.584 0.011 0.000 1.096 51 A CA -0.010 52.026 52.037 -0.001 0.000 0.778 51 A CB -0.054 18.954 19.000 0.014 0.000 1.031 51 A HN 1.008 nan 8.150 nan 0.000 0.494 52 I N -0.021 120.546 120.570 -0.004 0.000 2.934 52 I HA 0.815 4.984 4.170 -0.003 0.000 0.306 52 I C -1.114 175.038 176.117 0.058 0.000 1.110 52 I CA -1.265 60.057 61.300 0.037 0.000 1.019 52 I CB 2.000 39.971 38.000 -0.049 0.000 1.227 52 I HN 0.495 nan 8.210 nan 0.000 0.434 53 L N 3.631 124.925 121.223 0.118 0.000 2.346 53 L HA 0.631 4.970 4.340 -0.003 0.000 0.276 53 L C -0.844 176.144 176.870 0.195 0.000 1.006 53 L CA -0.149 54.764 54.840 0.121 0.000 0.817 53 L CB 1.550 43.670 42.059 0.102 0.000 1.272 53 L HN 0.813 nan 8.230 nan 0.000 0.421 54 K N 2.970 123.485 120.400 0.191 0.000 2.378 54 K HA 0.846 5.165 4.320 -0.003 0.000 0.252 54 K C -0.935 175.801 176.600 0.227 0.000 0.931 54 K CA -0.609 55.834 56.287 0.261 0.000 0.794 54 K CB 1.858 34.508 32.500 0.251 0.000 1.181 54 K HN 0.844 nan 8.250 nan 0.000 0.425 55 G N 1.641 110.575 108.800 0.224 0.000 2.574 55 G HA2 0.400 4.358 3.960 -0.003 0.000 0.299 55 G HA3 0.400 4.358 3.960 -0.003 0.000 0.299 55 G C -1.814 173.202 174.900 0.194 0.000 1.298 55 G CA -0.333 44.885 45.100 0.197 0.000 0.952 55 G HN 0.600 nan 8.290 nan 0.000 0.477 56 D N 0.468 120.981 120.400 0.188 0.000 2.990 56 D HA 0.434 5.073 4.640 -0.003 0.000 0.227 56 D C -1.172 175.239 176.300 0.184 0.000 1.249 56 D CA -0.310 53.794 54.000 0.173 0.000 0.891 56 D CB 2.336 43.224 40.800 0.148 0.000 1.647 56 D HN 0.270 nan 8.370 nan 0.000 0.530 57 I N 2.231 122.910 120.570 0.182 0.000 2.498 57 I HA 0.310 4.478 4.170 -0.003 0.000 0.290 57 I C -0.093 176.161 176.117 0.228 0.000 1.032 57 I CA -0.597 60.833 61.300 0.217 0.000 1.073 57 I CB 2.051 40.157 38.000 0.176 0.000 1.251 57 I HN 0.347 nan 8.210 nan 0.000 0.426 58 S N 4.666 120.539 115.700 0.289 0.000 2.569 58 S HA 0.698 5.167 4.470 -0.003 0.000 0.280 58 S C -1.772 173.089 174.600 0.434 0.000 1.111 58 S CA -0.656 57.723 58.200 0.299 0.000 0.887 58 S CB 2.463 65.809 63.200 0.243 0.000 1.095 58 S HN 0.624 nan 8.310 nan 0.000 0.476 59 W N 2.033 123.429 121.300 0.159 0.000 2.957 59 W HA 0.590 5.249 4.660 -0.003 0.000 0.336 59 W C -2.085 174.492 176.519 0.096 0.000 1.087 59 W CA -1.032 56.404 57.345 0.151 0.000 1.235 59 W CB 1.669 31.164 29.460 0.058 0.000 1.399 59 W HN 0.676 nan 8.180 nan 0.000 0.480 60 D N 7.885 128.275 120.400 -0.016 0.000 2.485 60 D HA 0.204 4.842 4.640 -0.003 0.000 0.256 60 D C -1.485 174.460 176.300 -0.591 0.000 1.141 60 D CA -1.498 52.357 54.000 -0.242 0.000 0.942 60 D CB 1.346 42.134 40.800 -0.020 0.000 1.003 60 D HN 0.177 nan 8.370 nan 0.000 0.507 61 P HA -0.122 nan 4.420 nan 0.000 0.222 61 P C -0.281 176.342 177.300 -1.130 0.000 1.147 61 P CA 0.905 63.202 63.100 -1.338 0.000 0.790 61 P CB 0.375 30.978 31.700 -1.828 0.000 0.780 62 Y N -1.613 118.380 120.300 -0.512 0.000 2.609 62 Y HA 0.225 4.774 4.550 -0.003 0.000 0.342 62 Y C 1.970 177.638 175.900 -0.386 0.000 1.058 62 Y CA -0.732 57.069 58.100 -0.497 0.000 1.055 62 Y CB 0.931 38.788 38.460 -1.005 0.000 1.292 62 Y HN -0.316 nan 8.280 nan 0.000 0.476 63 S N 0.101 115.797 115.700 -0.006 0.000 2.419 63 S HA -0.206 4.263 4.470 -0.003 0.000 0.233 63 S C 1.058 175.771 174.600 0.189 0.000 1.016 63 S CA 1.602 59.856 58.200 0.090 0.000 0.974 63 S CB -0.742 62.561 63.200 0.172 0.000 0.786 63 S HN 0.683 nan 8.310 nan 0.000 0.492 64 F N -0.460 119.634 119.950 0.239 0.000 2.678 64 F HA 0.693 5.218 4.527 -0.003 0.000 0.305 64 F C -0.092 175.874 175.800 0.277 0.000 1.090 64 F CA -1.218 56.957 58.000 0.292 0.000 1.272 64 F CB 0.058 39.147 39.000 0.148 0.000 1.060 64 F HN 0.129 nan 8.300 nan 0.000 0.576 65 L N 1.135 122.235 121.223 -0.206 0.000 2.409 65 L HA 0.664 5.003 4.340 -0.003 0.000 0.272 65 L C -0.944 175.872 176.870 -0.090 0.000 0.980 65 L CA -0.188 54.541 54.840 -0.186 0.000 0.826 65 L CB 2.215 44.065 42.059 -0.348 0.000 1.268 65 L HN 0.041 nan 8.230 nan 0.000 0.407 66 T N 5.586 120.124 114.554 -0.026 0.000 2.824 66 T HA 0.622 4.970 4.350 -0.003 0.000 0.282 66 T C -0.599 174.102 174.700 0.001 0.000 0.993 66 T CA -0.399 61.731 62.100 0.049 0.000 0.967 66 T CB 1.144 70.168 68.868 0.260 0.000 0.960 66 T HN 0.381 nan 8.240 nan 0.000 0.441 67 L N 3.669 124.908 121.223 0.027 0.000 2.317 67 L HA 0.609 4.948 4.340 -0.003 0.000 0.281 67 L C 0.273 177.239 176.870 0.160 0.000 1.024 67 L CA -0.771 54.119 54.840 0.083 0.000 0.810 67 L CB 1.375 43.503 42.059 0.115 0.000 1.240 67 L HN 0.603 nan 8.230 nan 0.000 0.427 68 N N 1.914 120.701 118.700 0.144 0.000 2.336 68 N HA 0.671 5.410 4.740 -0.003 0.000 0.290 68 N C -1.729 173.874 175.510 0.155 0.000 1.058 68 N CA -0.362 52.786 53.050 0.163 0.000 0.865 68 N CB 2.498 41.081 38.487 0.159 0.000 1.581 68 N HN 0.715 nan 8.380 nan 0.000 0.480 69 A N 3.225 126.138 122.820 0.155 0.000 2.330 69 A HA 0.716 5.034 4.320 -0.003 0.000 0.313 69 A C -0.662 177.012 177.584 0.151 0.000 1.124 69 A CA -0.702 51.423 52.037 0.147 0.000 0.774 69 A CB 0.983 20.050 19.000 0.111 0.000 1.198 69 A HN 0.841 nan 8.150 nan 0.000 0.465 70 R N 1.375 121.972 120.500 0.162 0.000 2.799 70 R HA 0.897 5.235 4.340 -0.003 0.000 0.270 70 R C -0.200 176.191 176.300 0.150 0.000 1.010 70 R CA -0.508 55.689 56.100 0.161 0.000 0.916 70 R CB 1.650 32.053 30.300 0.171 0.000 1.228 70 R HN 1.472 nan 8.270 nan 0.000 0.469 71 G N 0.189 109.078 108.800 0.148 0.000 2.466 71 G HA2 0.504 4.463 3.960 -0.003 0.000 0.291 71 G HA3 0.504 4.463 3.960 -0.003 0.000 0.291 71 G C -2.070 172.932 174.900 0.169 0.000 1.460 71 G CA -0.870 44.271 45.100 0.068 0.000 0.791 71 G HN 0.718 nan 8.290 nan 0.000 0.505 72 W N -0.850 120.489 121.300 0.065 0.000 3.118 72 W HA 0.793 5.452 4.660 -0.002 0.000 0.328 72 W C -1.467 175.068 176.519 0.026 0.000 1.239 72 W CA -0.915 56.459 57.345 0.049 0.000 1.176 72 W CB 1.459 30.950 29.460 0.051 0.000 1.433 72 W HN 0.928 nan 8.180 nan 0.000 0.562 73 T N 0.913 115.722 114.554 0.425 0.000 2.916 73 T HA 0.379 4.727 4.350 -0.003 0.000 0.305 73 T C -0.277 174.616 174.700 0.322 0.000 1.119 73 T CA -0.263 62.014 62.100 0.295 0.000 1.008 73 T CB 1.204 70.132 68.868 0.101 0.000 1.129 73 T HN 0.667 nan 8.240 nan 0.000 0.480 74 S N 3.841 119.716 115.700 0.291 0.000 2.558 74 S HA 0.139 4.607 4.470 -0.003 0.000 0.291 74 S C 1.487 176.155 174.600 0.114 0.000 1.306 74 S CA -0.420 57.886 58.200 0.177 0.000 1.056 74 S CB 0.165 63.458 63.200 0.155 0.000 0.836 74 S HN 0.659 nan 8.310 nan 0.000 0.504 75 L N 1.724 122.996 121.223 0.082 0.000 2.209 75 L HA 0.307 4.646 4.340 -0.003 0.000 0.207 75 L C 1.250 178.149 176.870 0.047 0.000 1.094 75 L CA 1.073 55.948 54.840 0.058 0.000 0.790 75 L CB -0.566 41.520 42.059 0.047 0.000 0.932 75 L HN 0.981 nan 8.230 nan 0.000 0.447 76 A N -1.390 121.461 122.820 0.051 0.000 2.493 76 A HA 0.501 4.819 4.320 -0.003 0.000 0.300 76 A C -0.505 177.109 177.584 0.051 0.000 1.152 76 A CA -0.145 51.919 52.037 0.046 0.000 0.643 76 A CB 0.396 19.416 19.000 0.035 0.000 1.316 76 A HN 0.004 nan 8.150 nan 0.000 0.469 77 S N -0.556 115.172 115.700 0.046 0.000 2.576 77 S HA 0.558 5.027 4.470 -0.003 0.000 0.272 77 S C 0.473 175.094 174.600 0.036 0.000 1.352 77 S CA 0.418 58.641 58.200 0.039 0.000 1.021 77 S CB 0.800 64.024 63.200 0.040 0.000 0.887 77 S HN 2.208 nan 8.310 nan 0.000 0.542 78 G N 0.354 109.173 108.800 0.031 0.000 2.921 78 G HA2 0.624 4.583 3.960 -0.003 0.000 0.291 78 G HA3 0.624 4.583 3.960 -0.003 0.000 0.291 78 G C -0.769 174.166 174.900 0.058 0.000 1.370 78 G CA -0.532 44.590 45.100 0.038 0.000 0.847 78 G HN 1.249 nan 8.290 nan 0.000 0.532 79 S N -1.164 114.576 115.700 0.066 0.000 2.554 79 S HA 0.817 5.286 4.470 -0.003 0.000 0.278 79 S C 0.322 175.003 174.600 0.135 0.000 1.242 79 S CA 0.172 58.427 58.200 0.093 0.000 1.051 79 S CB 1.546 64.791 63.200 0.076 0.000 0.986 79 S HN 1.517 nan 8.310 nan 0.000 0.502 80 G N 0.904 109.816 108.800 0.186 0.000 3.021 80 G HA2 0.657 4.616 3.960 -0.003 0.000 0.290 80 G HA3 0.657 4.616 3.960 -0.003 0.000 0.290 80 G C -1.495 173.525 174.900 0.201 0.000 1.291 80 G CA -0.791 44.467 45.100 0.264 0.000 0.834 80 G HN 0.801 nan 8.290 nan 0.000 0.564 81 N N -1.148 117.666 118.700 0.191 0.000 2.710 81 N HA 0.566 5.305 4.740 -0.003 0.000 0.257 81 N C -1.560 173.922 175.510 -0.048 0.000 1.327 81 N CA -0.586 52.509 53.050 0.074 0.000 0.861 81 N CB 2.114 40.631 38.487 0.051 0.000 1.532 81 N HN 0.561 nan 8.380 nan 0.000 0.499 82 M N 1.873 121.375 119.600 -0.163 0.000 2.324 82 M HA 0.415 4.893 4.480 -0.003 0.000 0.288 82 M C -2.024 174.076 176.300 -0.335 0.000 1.097 82 M CA -0.300 54.711 55.300 -0.482 0.000 0.928 82 M CB 1.612 33.632 32.600 -0.966 0.000 1.648 82 M HN 0.558 nan 8.290 nan 0.000 0.460 83 D N 2.530 122.701 120.400 -0.382 0.000 2.498 83 D HA 0.393 5.031 4.640 -0.003 0.000 0.247 83 D C -1.553 174.450 176.300 -0.495 0.000 1.070 83 D CA -0.127 53.671 54.000 -0.336 0.000 0.842 83 D CB 2.501 43.206 40.800 -0.158 0.000 1.361 83 D HN 0.488 nan 8.370 nan 0.000 0.484 84 D N 2.058 122.114 120.400 -0.574 0.000 2.549 84 D HA 0.240 4.878 4.640 -0.003 0.000 0.251 84 D C -1.488 174.467 176.300 -0.574 0.000 1.153 84 D CA -0.350 53.386 54.000 -0.439 0.000 0.861 84 D CB 0.517 41.168 40.800 -0.248 0.000 1.207 84 D HN 0.214 nan 8.370 nan 0.000 0.543 85 Y N 1.635 121.766 120.300 -0.281 0.000 2.393 85 Y HA 0.443 4.992 4.550 -0.002 0.000 0.341 85 Y C 0.280 175.947 175.900 -0.388 0.000 0.988 85 Y CA -0.768 57.007 58.100 -0.541 0.000 1.078 85 Y CB 1.853 39.743 38.460 -0.950 0.000 1.203 85 Y HN 0.155 nan 8.280 nan 0.000 0.453 86 D N 1.556 121.814 120.400 -0.237 0.000 2.619 86 D HA 0.187 4.825 4.640 -0.003 0.000 0.241 86 D C -1.145 175.097 176.300 -0.097 0.000 1.087 86 D CA -0.382 53.590 54.000 -0.047 0.000 0.851 86 D CB 2.047 42.846 40.800 -0.001 0.000 1.474 86 D HN 0.601 nan 8.370 nan 0.000 0.478 87 W N 2.538 123.923 121.300 0.142 0.000 2.227 87 W HA 0.127 4.785 4.660 -0.003 0.000 0.308 87 W C 0.620 177.191 176.519 0.085 0.000 0.882 87 W CA -0.603 56.828 57.345 0.142 0.000 1.707 87 W CB 0.830 30.359 29.460 0.114 0.000 1.782 87 W HN 0.216 nan 8.180 nan 0.000 0.385 88 M N 0.291 120.009 119.600 0.197 0.000 2.562 88 M HA -0.039 4.440 4.480 -0.003 0.000 0.257 88 M C 0.528 176.901 176.300 0.121 0.000 1.099 88 M CA 0.799 56.177 55.300 0.130 0.000 1.099 88 M CB -0.795 31.848 32.600 0.072 0.000 1.427 88 M HN 0.085 nan 8.290 nan 0.000 0.489 89 N N 2.003 120.788 118.700 0.142 0.000 2.511 89 N HA 0.074 4.813 4.740 -0.003 0.000 0.249 89 N C 0.789 176.372 175.510 0.123 0.000 0.971 89 N CA 0.073 53.188 53.050 0.109 0.000 0.938 89 N CB 1.131 39.669 38.487 0.084 0.000 1.131 89 N HN 0.111 nan 8.380 nan 0.000 0.505 90 E N 2.340 122.598 120.200 0.096 0.000 2.265 90 E HA -0.189 4.160 4.350 -0.003 0.000 0.196 90 E C 0.289 176.929 176.600 0.066 0.000 0.996 90 E CA 0.931 57.380 56.400 0.082 0.000 0.832 90 E CB -0.147 29.590 29.700 0.061 0.000 0.756 90 E HN 0.442 nan 8.360 nan 0.000 0.491 91 N N 0.696 119.432 118.700 0.059 0.000 2.313 91 N HA -0.034 4.705 4.740 -0.003 0.000 0.207 91 N C -0.695 174.842 175.510 0.044 0.000 1.141 91 N CA 0.004 53.080 53.050 0.043 0.000 0.830 91 N CB 0.220 38.727 38.487 0.033 0.000 1.008 91 N HN 0.230 nan 8.380 nan 0.000 0.481 92 Q N -0.693 119.148 119.800 0.068 0.000 2.289 92 Q HA 0.238 4.577 4.340 -0.003 0.000 0.270 92 Q C 0.233 176.303 176.000 0.117 0.000 1.038 92 Q CA -0.439 55.403 55.803 0.066 0.000 0.812 92 Q CB 1.195 29.965 28.738 0.055 0.000 1.300 92 Q HN 0.214 nan 8.270 nan 0.000 0.427 93 S N 2.298 118.050 115.700 0.087 0.000 2.406 93 S HA 0.027 4.495 4.470 -0.003 0.000 0.224 93 S C 0.131 174.870 174.600 0.232 0.000 1.030 93 S CA 0.361 58.635 58.200 0.123 0.000 0.958 93 S CB 0.026 63.257 63.200 0.052 0.000 0.811 93 S HN 0.620 nan 8.310 nan 0.000 0.489 94 E N 2.301 122.543 120.200 0.070 0.000 2.390 94 E HA 0.198 4.546 4.350 -0.003 0.000 0.261 94 E C 0.324 176.852 176.600 -0.121 0.000 1.076 94 E CA -0.491 55.832 56.400 -0.128 0.000 0.905 94 E CB 0.141 29.624 29.700 -0.362 0.000 0.984 94 E HN 0.600 nan 8.360 nan 0.000 0.427 95 W N 1.764 122.889 121.300 -0.291 0.000 2.137 95 W HA 0.097 4.755 4.660 -0.003 0.000 0.344 95 W C 0.621 176.965 176.519 -0.292 0.000 1.286 95 W CA 0.055 56.908 57.345 -0.821 0.000 1.240 95 W CB -0.248 28.448 29.460 -1.274 0.000 1.141 95 W HN 0.573 nan 8.180 nan 0.000 0.579 96 T N -2.436 112.169 114.554 0.084 0.000 3.044 96 T HA 0.020 4.369 4.350 -0.003 0.000 0.255 96 T C 0.054 174.924 174.700 0.283 0.000 1.073 96 T CA 0.411 62.593 62.100 0.137 0.000 1.125 96 T CB 0.124 69.049 68.868 0.096 0.000 0.908 96 T HN 0.352 nan 8.240 nan 0.000 0.480 97 D N 0.655 121.230 120.400 0.292 0.000 2.619 97 D HA 0.327 4.965 4.640 -0.003 0.000 0.241 97 D C -1.318 175.092 176.300 0.184 0.000 1.087 97 D CA -0.449 53.748 54.000 0.328 0.000 0.851 97 D CB 2.036 42.928 40.800 0.153 0.000 1.474 97 D HN 0.409 nan 8.370 nan 0.000 0.478 98 H N 0.126 119.205 119.070 0.016 0.000 3.017 98 H HA 0.330 4.885 4.556 -0.002 0.000 0.340 98 H C -1.468 173.712 175.328 -0.247 0.000 1.014 98 H CA -0.411 55.367 56.048 -0.448 0.000 1.341 98 H CB 1.283 30.581 29.762 -0.775 0.000 1.739 98 H HN 0.171 nan 8.280 nan 0.000 0.506 99 S N 2.782 118.190 115.700 -0.487 0.000 2.501 99 S HA 0.325 4.794 4.470 -0.003 0.000 0.301 99 S C -0.536 173.578 174.600 -0.810 0.000 1.096 99 S CA -0.677 57.232 58.200 -0.484 0.000 1.063 99 S CB 1.837 65.058 63.200 0.034 0.000 1.042 99 S HN 0.605 nan 8.310 nan 0.000 0.494 100 S N 1.828 117.022 115.700 -0.843 0.000 2.502 100 S HA 0.489 4.958 4.470 -0.003 0.000 0.304 100 S C -1.383 172.790 174.600 -0.713 0.000 1.097 100 S CA -0.682 57.135 58.200 -0.639 0.000 1.045 100 S CB 0.406 63.324 63.200 -0.471 0.000 1.019 100 S HN 0.790 nan 8.310 nan 0.000 0.481 101 H N 4.516 123.479 119.070 -0.178 0.000 2.488 101 H HA 0.248 4.802 4.556 -0.003 0.000 0.237 101 H C -2.338 172.945 175.328 -0.076 0.000 1.395 101 H CA -1.357 54.617 56.048 -0.124 0.000 1.491 101 H CB 1.171 30.823 29.762 -0.183 0.000 1.567 101 H HN 0.442 nan 8.280 nan 0.000 0.508 102 P HA -0.105 nan 4.420 nan 0.000 0.218 102 P C 0.989 178.328 177.300 0.066 0.000 1.148 102 P CA 0.911 64.031 63.100 0.033 0.000 0.822 102 P CB 0.319 32.026 31.700 0.013 0.000 0.784 103 A N -0.115 122.752 122.820 0.078 0.000 3.091 103 A HA 0.312 4.631 4.320 -0.003 0.000 0.264 103 A C 0.077 177.729 177.584 0.113 0.000 1.673 103 A CA 0.250 52.340 52.037 0.087 0.000 1.362 103 A CB -1.092 17.953 19.000 0.075 0.000 1.137 103 A HN -0.002 nan 8.150 nan 0.000 0.617 104 T N 2.308 116.946 114.554 0.139 0.000 2.797 104 T HA 0.343 4.692 4.350 -0.003 0.000 0.279 104 T C -0.216 174.625 174.700 0.235 0.000 0.991 104 T CA -0.652 61.572 62.100 0.205 0.000 0.979 104 T CB 0.744 69.754 68.868 0.237 0.000 0.943 104 T HN 0.564 nan 8.240 nan 0.000 0.444 105 N N 1.915 120.755 118.700 0.233 0.000 2.456 105 N HA 0.341 5.079 4.740 -0.003 0.000 0.288 105 N C -0.591 175.039 175.510 0.200 0.000 1.059 105 N CA -0.480 52.678 53.050 0.180 0.000 0.946 105 N CB 1.732 40.289 38.487 0.117 0.000 1.150 105 N HN 0.267 nan 8.380 nan 0.000 0.479 106 V N 3.013 122.980 119.914 0.089 0.000 2.339 106 V HA 0.088 4.206 4.120 -0.003 0.000 0.261 106 V C 1.230 177.254 176.094 -0.116 0.000 1.058 106 V CA -0.422 61.794 62.300 -0.140 0.000 0.897 106 V CB -0.269 31.446 31.823 -0.180 0.000 1.052 106 V HN 0.604 nan 8.190 nan 0.000 0.480 107 N N 2.865 121.471 118.700 -0.155 0.000 2.120 107 N HA -0.056 4.682 4.740 -0.003 0.000 0.188 107 N C 0.574 176.072 175.510 -0.019 0.000 1.024 107 N CA 1.370 54.376 53.050 -0.074 0.000 0.852 107 N CB 0.023 38.465 38.487 -0.076 0.000 1.003 107 N HN 0.920 nan 8.380 nan 0.000 0.424 108 H N -2.634 116.372 119.070 -0.107 0.000 2.950 108 H HA 0.721 5.275 4.556 -0.003 0.000 0.307 108 H C -1.969 173.301 175.328 -0.097 0.000 1.403 108 H CA -1.186 54.816 56.048 -0.076 0.000 1.145 108 H CB 1.117 30.839 29.762 -0.066 0.000 1.844 108 H HN -0.019 nan 8.280 nan 0.000 0.515 109 A N 1.945 124.870 122.820 0.174 0.000 2.517 109 A HA 0.516 4.835 4.320 -0.003 0.000 0.297 109 A C -1.310 176.315 177.584 0.067 0.000 1.050 109 A CA -0.479 51.631 52.037 0.121 0.000 0.694 109 A CB 1.775 21.007 19.000 0.386 0.000 1.277 109 A HN 0.986 nan 8.150 nan 0.000 0.400 110 N N 1.332 119.810 118.700 -0.369 0.000 2.927 110 N HA 0.638 5.376 4.740 -0.003 0.000 0.248 110 N C -1.633 173.214 175.510 -1.105 0.000 1.443 110 N CA -0.663 51.990 53.050 -0.660 0.000 0.870 110 N CB 2.265 40.575 38.487 -0.295 0.000 1.444 110 N HN 0.635 nan 8.380 nan 0.000 0.519 111 E N 0.066 119.559 120.200 -1.179 0.000 2.375 111 E HA 0.308 4.657 4.350 -0.003 0.000 0.280 111 E C -1.979 174.329 176.600 -0.487 0.000 0.972 111 E CA -0.416 55.392 56.400 -0.988 0.000 0.782 111 E CB 2.410 31.232 29.700 -1.463 0.000 1.229 111 E HN 0.637 nan 8.360 nan 0.000 0.439 112 Y N 0.500 120.586 120.300 -0.357 0.000 2.588 112 Y HA 0.757 5.305 4.550 -0.002 0.000 0.343 112 Y C -1.512 174.327 175.900 -0.101 0.000 1.065 112 Y CA -1.026 56.964 58.100 -0.184 0.000 1.038 112 Y CB 1.924 40.314 38.460 -0.117 0.000 1.297 112 Y HN 0.291 nan 8.280 nan 0.000 0.467 113 D N 2.266 122.740 120.400 0.124 0.000 2.764 113 D HA 0.398 5.037 4.640 -0.003 0.000 0.227 113 D C -2.039 174.400 176.300 0.230 0.000 1.347 113 D CA -0.202 53.861 54.000 0.105 0.000 0.953 113 D CB 1.467 42.316 40.800 0.081 0.000 1.476 113 D HN 0.787 nan 8.370 nan 0.000 0.585 114 L N 3.874 125.252 121.223 0.257 0.000 2.325 114 L HA 0.624 4.962 4.340 -0.003 0.000 0.281 114 L C -0.144 176.813 176.870 0.144 0.000 1.004 114 L CA -0.815 54.154 54.840 0.214 0.000 0.823 114 L CB 1.405 43.604 42.059 0.233 0.000 1.236 114 L HN 0.474 nan 8.230 nan 0.000 0.415 115 N N 1.597 120.363 118.700 0.110 0.000 2.825 115 N HA 0.689 5.428 4.740 -0.003 0.000 0.253 115 N C -1.293 174.231 175.510 0.023 0.000 1.426 115 N CA -0.891 52.181 53.050 0.037 0.000 0.851 115 N CB 2.121 40.662 38.487 0.090 0.000 1.470 115 N HN 0.247 nan 8.380 nan 0.000 0.517 116 V N -2.883 117.011 119.914 -0.034 0.000 2.769 116 V HA 0.732 4.851 4.120 -0.003 0.000 0.312 116 V C -0.856 175.171 176.094 -0.111 0.000 1.061 116 V CA -0.807 61.462 62.300 -0.052 0.000 0.931 116 V CB 1.513 33.303 31.823 -0.055 0.000 1.010 116 V HN 0.739 nan 8.190 nan 0.000 0.433 117 K N 2.618 122.905 120.400 -0.188 0.000 2.345 117 K HA 0.748 5.067 4.320 -0.003 0.000 0.255 117 K C -0.190 176.079 176.600 -0.552 0.000 0.934 117 K CA -0.385 55.642 56.287 -0.433 0.000 0.801 117 K CB 2.412 34.533 32.500 -0.631 0.000 1.137 117 K HN 1.117 nan 8.250 nan 0.000 0.424 118 G N 2.434 110.932 108.800 -0.504 0.000 2.437 118 G HA2 0.337 4.295 3.960 -0.003 0.000 0.315 118 G HA3 0.337 4.295 3.960 -0.003 0.000 0.315 118 G C -1.318 173.386 174.900 -0.327 0.000 1.210 118 G CA -0.666 44.262 45.100 -0.287 0.000 0.943 118 G HN 0.509 nan 8.290 nan 0.000 0.471 119 W N 3.169 124.568 121.300 0.165 0.000 2.358 119 W HA 0.365 5.024 4.660 -0.003 0.000 0.307 119 W C 0.616 177.210 176.519 0.125 0.000 1.203 119 W CA -1.015 56.413 57.345 0.137 0.000 1.279 119 W CB 1.399 30.938 29.460 0.131 0.000 1.264 119 W HN 0.263 nan 8.180 nan 0.000 0.474 120 L N 3.225 124.627 121.223 0.298 0.000 2.354 120 L HA 0.275 4.613 4.340 -0.003 0.000 0.212 120 L C 0.394 177.366 176.870 0.170 0.000 1.091 120 L CA 0.620 55.566 54.840 0.177 0.000 0.828 120 L CB -0.612 41.519 42.059 0.120 0.000 0.973 120 L HN 0.286 nan 8.230 nan 0.000 0.461 121 L N -0.500 120.853 121.223 0.216 0.000 2.410 121 L HA 0.539 4.877 4.340 -0.003 0.000 0.270 121 L C -0.730 176.243 176.870 0.171 0.000 0.983 121 L CA -0.292 54.645 54.840 0.162 0.000 0.822 121 L CB 2.264 44.401 42.059 0.131 0.000 1.285 121 L HN -0.010 nan 8.230 nan 0.000 0.409 122 Q N 2.316 122.190 119.800 0.122 0.000 2.284 122 Q HA 0.425 4.764 4.340 -0.003 0.000 0.269 122 Q C -1.840 174.202 176.000 0.069 0.000 1.026 122 Q CA -0.586 55.265 55.803 0.079 0.000 0.831 122 Q CB 2.882 31.656 28.738 0.059 0.000 1.322 122 Q HN 0.746 nan 8.270 nan 0.000 0.419 123 D N 0.079 120.521 120.400 0.069 0.000 2.895 123 D HA 0.065 4.703 4.640 -0.003 0.000 0.320 123 D C 0.434 176.743 176.300 0.015 0.000 1.249 123 D CA -0.556 53.480 54.000 0.060 0.000 0.997 123 D CB 0.278 41.141 40.800 0.105 0.000 1.430 123 D HN 0.500 nan 8.370 nan 0.000 0.558 124 E N -0.798 119.406 120.200 0.007 0.000 2.110 124 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 124 E C 0.646 177.175 176.600 -0.119 0.000 0.988 124 E CA 1.648 58.017 56.400 -0.052 0.000 0.804 124 E CB -0.088 29.589 29.700 -0.039 0.000 0.745 124 E HN 0.456 nan 8.360 nan 0.000 0.458 125 N N -2.120 116.507 118.700 -0.122 0.000 2.273 125 N HA 0.110 4.849 4.740 -0.003 0.000 0.192 125 N C -0.903 174.336 175.510 -0.452 0.000 1.132 125 N CA -0.040 52.794 53.050 -0.359 0.000 0.887 125 N CB 0.723 38.941 38.487 -0.448 0.000 1.048 125 N HN 0.018 nan 8.380 nan 0.000 0.490 126 Y N 0.348 120.655 120.300 0.012 0.000 2.536 126 Y HA 0.524 5.072 4.550 -0.003 0.000 0.347 126 Y C -0.271 175.623 175.900 -0.010 0.000 1.000 126 Y CA -0.988 57.149 58.100 0.061 0.000 1.051 126 Y CB 1.950 40.482 38.460 0.119 0.000 1.259 126 Y HN -0.353 nan 8.280 nan 0.000 0.468 127 K N 1.408 121.905 120.400 0.162 0.000 2.498 127 K HA 0.892 5.211 4.320 -0.003 0.000 0.254 127 K C -1.930 174.800 176.600 0.216 0.000 0.933 127 K CA -0.739 55.574 56.287 0.043 0.000 0.806 127 K CB 1.934 34.224 32.500 -0.350 0.000 1.301 127 K HN 0.778 nan 8.250 nan 0.000 0.432 128 A N 1.815 124.844 122.820 0.349 0.000 2.455 128 A HA 0.864 5.182 4.320 -0.003 0.000 0.300 128 A C -0.898 176.983 177.584 0.496 0.000 1.040 128 A CA -0.258 52.026 52.037 0.413 0.000 0.697 128 A CB 1.903 21.049 19.000 0.245 0.000 1.265 128 A HN 0.820 nan 8.150 nan 0.000 0.407 129 G N 0.039 109.073 108.800 0.390 0.000 2.619 129 G HA2 0.683 4.642 3.960 -0.003 0.000 0.305 129 G HA3 0.683 4.642 3.960 -0.003 0.000 0.305 129 G C -0.969 173.940 174.900 0.015 0.000 1.330 129 G CA -0.013 45.169 45.100 0.138 0.000 0.789 129 G HN 1.536 nan 8.290 nan 0.000 0.487 130 I N -2.188 118.332 120.570 -0.083 0.000 2.693 130 I HA 0.880 5.048 4.170 -0.003 0.000 0.303 130 I C -0.575 175.476 176.117 -0.109 0.000 1.025 130 I CA -0.818 60.461 61.300 -0.034 0.000 1.086 130 I CB 2.453 40.454 38.000 0.001 0.000 1.268 130 I HN 0.586 nan 8.210 nan 0.000 0.440 131 T N 2.700 117.240 114.554 -0.023 0.000 2.903 131 T HA 0.836 5.184 4.350 -0.003 0.000 0.299 131 T C -1.318 173.362 174.700 -0.034 0.000 1.093 131 T CA -0.411 61.667 62.100 -0.037 0.000 1.002 131 T CB 1.677 70.573 68.868 0.047 0.000 1.127 131 T HN 1.081 nan 8.240 nan 0.000 0.488 132 A N 1.593 124.328 122.820 -0.141 0.000 2.520 132 A HA 0.975 5.294 4.320 -0.003 0.000 0.298 132 A C -0.090 177.212 177.584 -0.471 0.000 1.051 132 A CA -0.104 51.758 52.037 -0.292 0.000 0.690 132 A CB 1.626 20.523 19.000 -0.172 0.000 1.281 132 A HN 1.402 nan 8.150 nan 0.000 0.402 133 G N -0.771 107.501 108.800 -0.880 0.000 2.554 133 G HA2 0.561 4.520 3.960 -0.003 0.000 0.306 133 G HA3 0.561 4.520 3.960 -0.003 0.000 0.306 133 G C -2.217 172.426 174.900 -0.428 0.000 1.320 133 G CA -0.369 44.338 45.100 -0.656 0.000 0.800 133 G HN 1.505 nan 8.290 nan 0.000 0.481 134 Y N 0.327 120.533 120.300 -0.156 0.000 2.421 134 Y HA 0.748 5.297 4.550 -0.002 0.000 0.339 134 Y C -0.481 175.447 175.900 0.047 0.000 0.996 134 Y CA -0.711 57.381 58.100 -0.013 0.000 1.046 134 Y CB 2.324 40.773 38.460 -0.017 0.000 1.226 134 Y HN 0.723 nan 8.280 nan 0.000 0.445 135 Q N 4.345 123.758 119.800 -0.645 0.000 2.359 135 Q HA 0.524 4.863 4.340 -0.003 0.000 0.274 135 Q C -1.923 173.547 176.000 -0.884 0.000 1.074 135 Q CA -0.712 54.727 55.803 -0.606 0.000 0.810 135 Q CB 2.183 30.721 28.738 -0.334 0.000 1.342 135 Q HN 0.814 nan 8.270 nan 0.000 0.427 136 E N 1.692 121.331 120.200 -0.935 0.000 2.292 136 E HA 0.471 4.819 4.350 -0.003 0.000 0.272 136 E C -1.476 174.790 176.600 -0.557 0.000 0.881 136 E CA -0.762 55.229 56.400 -0.682 0.000 0.754 136 E CB 2.577 31.907 29.700 -0.615 0.000 1.201 136 E HN 0.543 nan 8.360 nan 0.000 0.425 137 T N 2.289 116.602 114.554 -0.401 0.000 2.861 137 T HA 0.526 4.875 4.350 -0.003 0.000 0.287 137 T C -0.495 173.919 174.700 -0.478 0.000 1.003 137 T CA -0.789 61.023 62.100 -0.481 0.000 0.977 137 T CB 1.330 69.980 68.868 -0.363 0.000 0.996 137 T HN 0.265 nan 8.240 nan 0.000 0.448 138 R N 1.380 121.486 120.500 -0.657 0.000 2.686 138 R HA 0.730 5.068 4.340 -0.003 0.000 0.286 138 R C -1.531 174.313 176.300 -0.760 0.000 0.969 138 R CA -0.730 55.063 56.100 -0.513 0.000 0.898 138 R CB 1.704 31.851 30.300 -0.255 0.000 1.183 138 R HN 0.447 nan 8.270 nan 0.000 0.456 139 F N -0.195 119.641 119.950 -0.190 0.000 2.588 139 F HA 0.539 5.064 4.527 -0.002 0.000 0.310 139 F C 0.060 175.465 175.800 -0.658 0.000 1.082 139 F CA -0.778 56.935 58.000 -0.477 0.000 0.929 139 F CB 2.528 41.183 39.000 -0.575 0.000 1.254 139 F HN 0.318 nan 8.300 nan 0.000 0.455 140 S N 2.496 117.736 115.700 -0.767 0.000 2.548 140 S HA 0.687 5.156 4.470 -0.003 0.000 0.276 140 S C -1.858 172.421 174.600 -0.534 0.000 1.129 140 S CA -0.432 57.395 58.200 -0.620 0.000 0.931 140 S CB 0.919 63.599 63.200 -0.866 0.000 1.068 140 S HN 0.613 nan 8.310 nan 0.000 0.480 141 W N 1.672 122.838 121.300 -0.223 0.000 2.962 141 W HA 0.488 5.146 4.660 -0.003 0.000 0.341 141 W C -0.925 175.581 176.519 -0.022 0.000 1.155 141 W CA -0.857 56.442 57.345 -0.077 0.000 1.165 141 W CB 2.165 31.612 29.460 -0.020 0.000 1.435 141 W HN 0.502 nan 8.180 nan 0.000 0.546 142 T N 1.574 116.337 114.554 0.348 0.000 2.890 142 T HA 0.467 4.815 4.350 -0.003 0.000 0.295 142 T C -0.305 174.577 174.700 0.303 0.000 0.993 142 T CA -0.406 61.867 62.100 0.288 0.000 0.979 142 T CB 1.387 70.357 68.868 0.171 0.000 0.967 142 T HN 0.432 nan 8.240 nan 0.000 0.441 143 A N 3.270 126.269 122.820 0.298 0.000 2.320 143 A HA 0.704 5.022 4.320 -0.003 0.000 0.287 143 A C 0.730 178.282 177.584 -0.054 0.000 1.181 143 A CA -0.511 51.562 52.037 0.061 0.000 0.831 143 A CB 0.049 18.896 19.000 -0.254 0.000 1.102 143 A HN 0.835 nan 8.150 nan 0.000 0.513 144 T N 0.119 114.674 114.554 0.001 0.000 2.924 144 T HA 0.741 5.089 4.350 -0.003 0.000 0.291 144 T C 0.773 175.527 174.700 0.090 0.000 1.045 144 T CA 0.281 62.390 62.100 0.015 0.000 1.015 144 T CB 1.172 70.065 68.868 0.041 0.000 1.103 144 T HN 2.466 nan 8.240 nan 0.000 0.496 145 G N 0.931 109.796 108.800 0.108 0.000 2.582 145 G HA2 0.261 4.219 3.960 -0.003 0.000 0.300 145 G HA3 0.261 4.219 3.960 -0.003 0.000 0.300 145 G C 0.665 175.766 174.900 0.335 0.000 1.300 145 G CA 0.695 45.916 45.100 0.203 0.000 0.959 145 G HN 2.789 nan 8.290 nan 0.000 0.548 146 G N -2.848 106.097 108.800 0.242 0.000 2.466 146 G HA2 0.508 4.466 3.960 -0.003 0.000 0.316 146 G HA3 0.508 4.466 3.960 -0.003 0.000 0.316 146 G C -0.029 174.949 174.900 0.130 0.000 1.270 146 G CA 0.879 46.042 45.100 0.106 0.000 0.982 146 G HN 2.935 nan 8.290 nan 0.000 0.506 147 S N -1.245 114.398 115.700 -0.095 0.000 2.651 147 S HA 0.929 5.397 4.470 -0.003 0.000 0.279 147 S C -0.879 173.538 174.600 -0.305 0.000 1.148 147 S CA -0.022 58.020 58.200 -0.264 0.000 0.837 147 S CB 2.290 65.301 63.200 -0.315 0.000 1.138 147 S HN 2.297 nan 8.310 nan 0.000 0.478 148 Y N -1.547 118.452 120.300 -0.502 0.000 2.513 148 Y HA 0.831 5.380 4.550 -0.002 0.000 0.340 148 Y C -0.776 174.735 175.900 -0.649 0.000 1.055 148 Y CA -0.890 56.820 58.100 -0.650 0.000 1.020 148 Y CB 1.534 39.431 38.460 -0.939 0.000 1.301 148 Y HN 0.781 nan 8.280 nan 0.000 0.453 149 S N 3.179 118.662 115.700 -0.361 0.000 2.659 149 S HA 0.686 5.154 4.470 -0.003 0.000 0.312 149 S C -1.963 172.714 174.600 0.128 0.000 1.114 149 S CA -0.361 57.755 58.200 -0.139 0.000 1.063 149 S CB 0.240 63.431 63.200 -0.015 0.000 0.996 149 S HN 0.537 nan 8.310 nan 0.000 0.478 150 Y N 2.438 122.872 120.300 0.224 0.000 2.562 150 Y HA 0.520 5.068 4.550 -0.003 0.000 0.343 150 Y C 1.027 177.006 175.900 0.131 0.000 1.025 150 Y CA -1.793 56.424 58.100 0.194 0.000 1.082 150 Y CB 0.837 39.429 38.460 0.220 0.000 1.264 150 Y HN 0.802 nan 8.280 nan 0.000 0.478 151 N N 2.605 121.471 118.700 0.275 0.000 2.727 151 N HA -0.264 4.474 4.740 -0.003 0.000 0.251 151 N C -0.778 174.742 175.510 0.018 0.000 1.040 151 N CA 0.669 53.785 53.050 0.111 0.000 0.712 151 N CB -0.819 37.707 38.487 0.065 0.000 0.912 151 N HN 0.798 nan 8.380 nan 0.000 0.545 152 N N -1.621 117.121 118.700 0.069 0.000 2.741 152 N HA -0.215 4.523 4.740 -0.003 0.000 0.250 152 N C 1.024 176.528 175.510 -0.010 0.000 1.115 152 N CA 1.903 54.959 53.050 0.010 0.000 0.724 152 N CB -1.527 36.934 38.487 -0.043 0.000 1.090 152 N HN 0.938 nan 8.380 nan 0.000 0.558 153 G N -1.773 107.044 108.800 0.029 0.000 2.176 153 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.253 153 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.253 153 G C 1.102 175.948 174.900 -0.089 0.000 0.979 153 G CA 1.086 46.182 45.100 -0.006 0.000 0.641 153 G HN 1.044 nan 8.290 nan 0.000 0.530 154 A N -0.836 121.860 122.820 -0.207 0.000 1.930 154 A HA 0.406 4.725 4.320 -0.003 0.000 0.217 154 A C 0.878 178.216 177.584 -0.410 0.000 1.175 154 A CA 1.403 53.177 52.037 -0.439 0.000 0.627 154 A CB -0.111 18.410 19.000 -0.798 0.000 0.815 154 A HN 0.901 nan 8.150 nan 0.000 0.443 155 Y N -0.349 119.992 120.300 0.068 0.000 2.350 155 Y HA 0.522 5.070 4.550 -0.002 0.000 0.338 155 Y C 0.258 176.166 175.900 0.014 0.000 0.961 155 Y CA -0.465 57.679 58.100 0.074 0.000 1.100 155 Y CB 2.142 40.696 38.460 0.157 0.000 1.179 155 Y HN 0.147 nan 8.280 nan 0.000 0.454 156 T N -0.360 114.219 114.554 0.041 0.000 2.864 156 T HA 0.960 5.308 4.350 -0.003 0.000 0.299 156 T C -0.278 174.010 174.700 -0.687 0.000 1.166 156 T CA -0.585 61.286 62.100 -0.381 0.000 1.007 156 T CB 2.238 70.931 68.868 -0.291 0.000 1.219 156 T HN 1.047 nan 8.240 nan 0.000 0.506 157 G N 0.626 108.568 108.800 -1.431 0.000 2.341 157 G HA2 0.526 4.485 3.960 -0.003 0.000 0.299 157 G HA3 0.526 4.485 3.960 -0.003 0.000 0.299 157 G C -2.264 171.957 174.900 -1.130 0.000 1.274 157 G CA -1.056 43.394 45.100 -1.085 0.000 0.853 157 G HN 0.921 nan 8.290 nan 0.000 0.493 158 N N -1.066 117.307 118.700 -0.545 0.000 2.240 158 N HA 0.696 5.434 4.740 -0.003 0.000 0.302 158 N C -1.119 174.265 175.510 -0.210 0.000 1.106 158 N CA -0.613 52.236 53.050 -0.335 0.000 0.778 158 N CB 2.040 40.423 38.487 -0.172 0.000 1.431 158 N HN 0.352 nan 8.380 nan 0.000 0.479 159 F N 0.707 120.710 119.950 0.088 0.000 2.380 159 F HA 0.415 4.941 4.527 -0.003 0.000 0.325 159 F C -1.584 174.254 175.800 0.064 0.000 1.136 159 F CA -1.769 56.300 58.000 0.114 0.000 1.171 159 F CB 0.290 39.378 39.000 0.147 0.000 1.230 159 F HN 0.254 nan 8.300 nan 0.000 0.554 160 P HA 0.007 nan 4.420 nan 0.000 0.267 160 P C -0.816 176.562 177.300 0.130 0.000 1.205 160 P CA -0.352 62.834 63.100 0.143 0.000 0.765 160 P CB 0.444 32.216 31.700 0.121 0.000 0.828 161 K N 2.246 122.698 120.400 0.087 0.000 2.448 161 K HA 0.238 4.557 4.320 -0.003 0.000 0.278 161 K C 1.314 177.949 176.600 0.059 0.000 1.009 161 K CA 0.892 57.222 56.287 0.071 0.000 0.995 161 K CB -0.495 32.033 32.500 0.046 0.000 0.917 161 K HN 0.732 nan 8.250 nan 0.000 0.481 162 G N 1.945 110.779 108.800 0.057 0.000 2.212 162 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.266 162 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.266 162 G C -0.012 174.903 174.900 0.026 0.000 0.978 162 G CA 0.289 45.413 45.100 0.039 0.000 0.632 162 G HN 0.512 nan 8.290 nan 0.000 0.537 163 V N 3.019 122.955 119.914 0.037 0.000 2.498 163 V HA 0.420 4.539 4.120 -0.003 0.000 0.279 163 V C 1.325 177.411 176.094 -0.013 0.000 1.048 163 V CA -0.280 62.027 62.300 0.012 0.000 0.967 163 V CB 1.246 33.093 31.823 0.041 0.000 0.988 163 V HN 0.653 nan 8.190 nan 0.000 0.473 164 R N 4.043 124.499 120.500 -0.073 0.000 2.537 164 R HA 0.282 4.620 4.340 -0.003 0.000 0.280 164 R C -0.269 176.014 176.300 -0.028 0.000 1.058 164 R CA -0.324 55.720 56.100 -0.094 0.000 1.057 164 R CB 0.462 30.599 30.300 -0.272 0.000 0.973 164 R HN 0.398 nan 8.270 nan 0.000 0.438 165 V N 3.250 123.148 119.914 -0.027 0.000 2.854 165 V HA 0.227 4.346 4.120 -0.003 0.000 0.236 165 V C 0.699 176.767 176.094 -0.043 0.000 1.157 165 V CA 0.448 62.667 62.300 -0.135 0.000 1.187 165 V CB 0.103 31.601 31.823 -0.541 0.000 0.949 165 V HN 0.699 nan 8.190 nan 0.000 0.488 166 I N 0.154 120.691 120.570 -0.055 0.000 2.534 166 I HA 0.634 4.802 4.170 -0.003 0.000 0.288 166 I C -0.014 176.243 176.117 0.234 0.000 1.077 166 I CA -0.326 60.948 61.300 -0.044 0.000 1.051 166 I CB 1.894 39.743 38.000 -0.251 0.000 1.234 166 I HN 0.199 nan 8.210 nan 0.000 0.425 167 G N 4.239 113.153 108.800 0.190 0.000 2.371 167 G HA2 0.590 4.549 3.960 -0.003 0.000 0.326 167 G HA3 0.590 4.549 3.960 -0.003 0.000 0.326 167 G C -1.981 172.982 174.900 0.103 0.000 1.127 167 G CA -0.255 44.981 45.100 0.226 0.000 0.885 167 G HN 0.461 nan 8.290 nan 0.000 0.477 168 Y N 1.978 122.150 120.300 -0.212 0.000 2.441 168 Y HA 0.457 5.005 4.550 -0.003 0.000 0.334 168 Y C -0.801 175.000 175.900 -0.166 0.000 1.061 168 Y CA -1.435 56.441 58.100 -0.374 0.000 1.032 168 Y CB 1.739 39.487 38.460 -1.187 0.000 1.266 168 Y HN 0.746 nan 8.280 nan 0.000 0.441 169 N N 4.761 123.065 118.700 -0.660 0.000 2.284 169 N HA 0.500 5.238 4.740 -0.003 0.000 0.289 169 N C -1.761 173.343 175.510 -0.676 0.000 1.179 169 N CA -0.983 51.758 53.050 -0.514 0.000 0.774 169 N CB 3.030 41.365 38.487 -0.254 0.000 1.548 169 N HN 0.697 nan 8.380 nan 0.000 0.473 170 Q N 0.269 119.857 119.800 -0.353 0.000 2.423 170 Q HA 0.482 4.820 4.340 -0.003 0.000 0.278 170 Q C -1.298 174.543 176.000 -0.264 0.000 1.097 170 Q CA -0.822 54.797 55.803 -0.307 0.000 0.809 170 Q CB 3.298 32.015 28.738 -0.035 0.000 1.391 170 Q HN 0.573 nan 8.270 nan 0.000 0.428 171 R N 1.587 121.827 120.500 -0.434 0.000 2.564 171 R HA 0.522 4.861 4.340 -0.003 0.000 0.284 171 R C -1.863 174.089 176.300 -0.582 0.000 1.031 171 R CA -0.330 55.554 56.100 -0.360 0.000 0.904 171 R CB 1.060 31.235 30.300 -0.207 0.000 1.199 171 R HN 0.478 nan 8.270 nan 0.000 0.443 172 F N 1.635 121.420 119.950 -0.275 0.000 2.493 172 F HA 0.486 5.012 4.527 -0.002 0.000 0.329 172 F C -0.235 175.387 175.800 -0.295 0.000 1.126 172 F CA -0.598 57.202 58.000 -0.333 0.000 0.937 172 F CB 2.658 41.172 39.000 -0.810 0.000 1.146 172 F HN 0.311 nan 8.300 nan 0.000 0.442 173 S N 5.043 120.724 115.700 -0.032 0.000 2.557 173 S HA 0.869 5.338 4.470 -0.003 0.000 0.291 173 S C -0.715 173.827 174.600 -0.097 0.000 1.116 173 S CA -0.793 57.318 58.200 -0.149 0.000 0.992 173 S CB 1.651 64.854 63.200 0.006 0.000 1.028 173 S HN 0.654 nan 8.310 nan 0.000 0.484 174 M N 1.419 120.842 119.600 -0.296 0.000 2.471 174 M HA 0.609 5.087 4.480 -0.003 0.000 0.284 174 M C -3.339 172.945 176.300 -0.027 0.000 1.203 174 M CA -1.969 53.302 55.300 -0.048 0.000 0.915 174 M CB 2.296 34.888 32.600 -0.013 0.000 1.734 174 M HN 0.220 nan 8.290 nan 0.000 0.485 175 P HA 0.395 nan 4.420 nan 0.000 0.277 175 P C -1.915 175.549 177.300 0.273 0.000 1.240 175 P CA 0.134 63.355 63.100 0.201 0.000 0.798 175 P CB 0.553 32.310 31.700 0.095 0.000 0.979 176 Y N 1.042 121.416 120.300 0.123 0.000 2.655 176 Y HA 0.776 5.325 4.550 -0.002 0.000 0.336 176 Y C -0.704 175.306 175.900 0.184 0.000 1.154 176 Y CA -1.554 56.651 58.100 0.176 0.000 1.055 176 Y CB 1.020 39.490 38.460 0.017 0.000 1.295 176 Y HN 0.421 nan 8.280 nan 0.000 0.465 177 I N -0.435 120.404 120.570 0.449 0.000 3.108 177 I HA 1.120 5.289 4.170 -0.003 0.000 0.312 177 I C -0.252 176.087 176.117 0.370 0.000 1.095 177 I CA -1.156 60.326 61.300 0.304 0.000 1.000 177 I CB 2.336 40.521 38.000 0.307 0.000 1.229 177 I HN 1.081 nan 8.210 nan 0.000 0.454 178 G N 2.224 111.180 108.800 0.259 0.000 2.488 178 G HA2 0.560 4.518 3.960 -0.003 0.000 0.301 178 G HA3 0.560 4.518 3.960 -0.003 0.000 0.301 178 G C -2.309 172.720 174.900 0.216 0.000 1.339 178 G CA -0.648 44.590 45.100 0.230 0.000 0.803 178 G HN 0.417 nan 8.290 nan 0.000 0.482 179 L N 0.331 121.716 121.223 0.270 0.000 2.362 179 L HA 0.918 5.256 4.340 -0.003 0.000 0.271 179 L C 0.330 177.346 176.870 0.244 0.000 1.002 179 L CA -1.186 53.800 54.840 0.243 0.000 0.818 179 L CB 1.389 43.619 42.059 0.285 0.000 1.298 179 L HN 1.135 nan 8.230 nan 0.000 0.420 180 A N 1.215 124.166 122.820 0.218 0.000 2.414 180 A HA 0.966 5.284 4.320 -0.003 0.000 0.306 180 A C -0.370 177.460 177.584 0.410 0.000 1.054 180 A CA -0.085 52.127 52.037 0.292 0.000 0.724 180 A CB 1.825 20.957 19.000 0.221 0.000 1.267 180 A HN 0.780 nan 8.150 nan 0.000 0.418 181 G N -0.171 108.859 108.800 0.383 0.000 2.660 181 G HA2 0.608 4.566 3.960 -0.003 0.000 0.294 181 G HA3 0.608 4.566 3.960 -0.003 0.000 0.294 181 G C -1.389 173.669 174.900 0.264 0.000 1.369 181 G CA -0.373 44.929 45.100 0.337 0.000 0.912 181 G HN 0.859 nan 8.290 nan 0.000 0.479 182 Q N -0.342 119.579 119.800 0.200 0.000 2.340 182 Q HA 0.560 4.899 4.340 -0.003 0.000 0.276 182 Q C -2.321 173.778 176.000 0.165 0.000 1.048 182 Q CA -0.937 54.931 55.803 0.107 0.000 0.832 182 Q CB 2.948 31.648 28.738 -0.063 0.000 1.373 182 Q HN 0.644 nan 8.270 nan 0.000 0.409 183 Y N 2.776 123.061 120.300 -0.025 0.000 2.442 183 Y HA 0.632 5.181 4.550 -0.002 0.000 0.344 183 Y C -1.723 174.079 175.900 -0.162 0.000 0.976 183 Y CA -0.665 57.364 58.100 -0.117 0.000 1.040 183 Y CB 1.683 40.138 38.460 -0.008 0.000 1.228 183 Y HN 0.653 nan 8.280 nan 0.000 0.451 184 R N 6.692 126.597 120.500 -0.991 0.000 2.574 184 R HA 0.660 4.998 4.340 -0.003 0.000 0.288 184 R C -2.168 173.639 176.300 -0.820 0.000 1.004 184 R CA -0.873 54.801 56.100 -0.711 0.000 0.895 184 R CB 1.355 31.405 30.300 -0.417 0.000 1.191 184 R HN 0.808 nan 8.270 nan 0.000 0.444 185 I N 1.120 121.414 120.570 -0.460 0.000 2.534 185 I HA 0.440 4.608 4.170 -0.003 0.000 0.288 185 I C 0.149 176.226 176.117 -0.066 0.000 1.077 185 I CA -0.537 60.618 61.300 -0.243 0.000 1.051 185 I CB 1.811 39.740 38.000 -0.118 0.000 1.234 185 I HN 0.900 nan 8.210 nan 0.000 0.425 186 N N 2.518 121.166 118.700 -0.086 0.000 1.241 186 N HA -0.280 4.458 4.740 -0.003 0.000 0.135 186 N C -0.042 175.407 175.510 -0.102 0.000 0.723 186 N CA 1.801 54.814 53.050 -0.061 0.000 0.950 186 N CB -0.744 37.751 38.487 0.013 0.000 1.215 186 N HN 0.855 nan 8.380 nan 0.000 0.520 187 D N -0.153 120.193 120.400 -0.091 0.000 2.368 187 D HA 0.168 4.807 4.640 -0.003 0.000 0.218 187 D C -0.693 175.523 176.300 -0.140 0.000 1.112 187 D CA 0.090 53.943 54.000 -0.246 0.000 0.834 187 D CB -0.183 40.256 40.800 -0.601 0.000 0.953 187 D HN 0.158 nan 8.370 nan 0.000 0.505 188 F N 1.802 121.710 119.950 -0.070 0.000 2.404 188 F HA 0.377 4.903 4.527 -0.002 0.000 0.339 188 F C -0.198 175.613 175.800 0.018 0.000 1.105 188 F CA -0.696 57.340 58.000 0.060 0.000 1.087 188 F CB 1.253 40.337 39.000 0.141 0.000 1.143 188 F HN -0.311 nan 8.300 nan 0.000 0.491 189 E N 6.112 125.775 120.200 -0.895 0.000 2.275 189 E HA 0.460 4.809 4.350 -0.003 0.000 0.270 189 E C -2.314 173.790 176.600 -0.826 0.000 0.882 189 E CA -1.011 54.985 56.400 -0.673 0.000 0.758 189 E CB 1.995 31.573 29.700 -0.203 0.000 1.195 189 E HN 0.716 nan 8.360 nan 0.000 0.419 190 L N 4.590 125.521 121.223 -0.488 0.000 2.356 190 L HA 0.535 4.873 4.340 -0.003 0.000 0.277 190 L C -1.490 175.377 176.870 -0.006 0.000 0.996 190 L CA -0.381 54.357 54.840 -0.170 0.000 0.822 190 L CB 1.445 43.565 42.059 0.101 0.000 1.256 190 L HN 0.465 nan 8.230 nan 0.000 0.413 191 N N 4.085 122.801 118.700 0.026 0.000 2.314 191 N HA 0.831 5.570 4.740 -0.003 0.000 0.304 191 N C -1.290 174.307 175.510 0.145 0.000 1.073 191 N CA -0.475 52.628 53.050 0.088 0.000 0.822 191 N CB 2.269 40.791 38.487 0.060 0.000 1.280 191 N HN 0.711 nan 8.380 nan 0.000 0.489 192 A N 1.769 124.702 122.820 0.188 0.000 2.422 192 A HA 0.705 5.023 4.320 -0.003 0.000 0.302 192 A C -1.505 176.222 177.584 0.240 0.000 1.041 192 A CA -0.454 51.709 52.037 0.209 0.000 0.708 192 A CB 1.118 20.238 19.000 0.200 0.000 1.257 192 A HN 0.447 nan 8.150 nan 0.000 0.414 193 L N 1.563 122.933 121.223 0.246 0.000 2.401 193 L HA 0.733 5.071 4.340 -0.003 0.000 0.266 193 L C -1.078 175.980 176.870 0.313 0.000 0.991 193 L CA -0.359 54.636 54.840 0.260 0.000 0.818 193 L CB 1.778 43.965 42.059 0.212 0.000 1.321 193 L HN 0.689 nan 8.230 nan 0.000 0.413 194 F N 3.062 123.113 119.950 0.168 0.000 2.493 194 F HA 0.685 5.211 4.527 -0.002 0.000 0.329 194 F C -0.767 175.152 175.800 0.198 0.000 1.126 194 F CA -0.601 57.499 58.000 0.167 0.000 0.937 194 F CB 1.208 40.301 39.000 0.155 0.000 1.146 194 F HN 0.384 nan 8.300 nan 0.000 0.442 195 K N 6.296 126.354 120.400 -0.571 0.000 2.318 195 K HA 0.623 4.941 4.320 -0.003 0.000 0.249 195 K C -1.870 174.424 176.600 -0.511 0.000 0.942 195 K CA -0.817 55.256 56.287 -0.357 0.000 0.808 195 K CB 2.744 35.122 32.500 -0.203 0.000 1.189 195 K HN 0.612 nan 8.250 nan 0.000 0.428 196 F N 0.466 120.239 119.950 -0.295 0.000 2.591 196 F HA 0.554 5.079 4.527 -0.003 0.000 0.309 196 F C -1.224 174.573 175.800 -0.005 0.000 1.098 196 F CA -0.340 57.493 58.000 -0.279 0.000 0.937 196 F CB 2.205 41.036 39.000 -0.283 0.000 1.250 196 F HN 0.476 nan 8.300 nan 0.000 0.447 197 S N 3.230 118.205 115.700 -1.210 0.000 2.536 197 S HA 0.363 4.831 4.470 -0.003 0.000 0.271 197 S C -1.241 172.399 174.600 -1.600 0.000 1.134 197 S CA -0.591 57.017 58.200 -0.986 0.000 0.897 197 S CB 1.605 64.681 63.200 -0.207 0.000 1.094 197 S HN 0.737 nan 8.310 nan 0.000 0.473 198 D N 2.364 121.634 120.400 -1.884 0.000 2.462 198 D HA 0.295 4.933 4.640 -0.003 0.000 0.221 198 D C -0.479 175.183 176.300 -1.064 0.000 1.173 198 D CA 0.170 53.336 54.000 -1.390 0.000 0.831 198 D CB 0.295 40.356 40.800 -1.231 0.000 1.001 198 D HN 0.616 nan 8.370 nan 0.000 0.499 199 W N 1.294 122.544 121.300 -0.083 0.000 2.128 199 W HA 0.280 4.939 4.660 -0.002 0.000 0.356 199 W C -0.279 176.244 176.519 0.006 0.000 0.891 199 W CA -0.470 56.867 57.345 -0.014 0.000 2.408 199 W CB -0.178 29.285 29.460 0.005 0.000 1.234 199 W HN -0.304 nan 8.180 nan 0.000 0.597 200 V N 2.463 122.435 119.914 0.098 0.000 2.572 200 V HA 0.168 4.286 4.120 -0.003 0.000 0.291 200 V C 0.703 176.873 176.094 0.127 0.000 1.039 200 V CA 0.088 62.471 62.300 0.138 0.000 1.055 200 V CB 0.679 32.621 31.823 0.200 0.000 0.969 200 V HN 0.020 nan 8.190 nan 0.000 0.482 201 R N 3.448 124.015 120.500 0.112 0.000 2.255 201 R HA 0.712 5.050 4.340 -0.003 0.000 0.326 201 R C -0.325 175.955 176.300 -0.033 0.000 0.986 201 R CA -0.247 55.876 56.100 0.038 0.000 0.847 201 R CB 1.614 31.970 30.300 0.094 0.000 1.111 201 R HN 0.820 nan 8.270 nan 0.000 0.452 202 A N 3.086 125.799 122.820 -0.177 0.000 2.350 202 A HA 0.609 4.927 4.320 -0.003 0.000 0.324 202 A C -1.221 176.066 177.584 -0.494 0.000 1.118 202 A CA -0.664 51.174 52.037 -0.332 0.000 0.783 202 A CB 0.893 19.753 19.000 -0.233 0.000 1.236 202 A HN 0.799 nan 8.150 nan 0.000 0.457 203 H N 0.288 119.168 119.070 -0.318 0.000 2.768 203 H HA 0.617 5.171 4.556 -0.003 0.000 0.371 203 H C -1.201 173.977 175.328 -0.250 0.000 1.151 203 H CA -0.359 55.568 56.048 -0.201 0.000 1.165 203 H CB 2.027 31.694 29.762 -0.158 0.000 1.722 203 H HN 0.838 nan 8.280 nan 0.000 0.543 204 D N 0.768 121.152 120.400 -0.026 0.000 2.570 204 D HA 0.300 4.938 4.640 -0.003 0.000 0.244 204 D C -0.987 175.306 176.300 -0.012 0.000 1.178 204 D CA -0.936 53.001 54.000 -0.104 0.000 0.881 204 D CB 1.368 42.118 40.800 -0.083 0.000 1.453 204 D HN 0.422 nan 8.370 nan 0.000 0.447 205 N N 0.607 119.262 118.700 -0.075 0.000 2.249 205 N HA 0.356 5.095 4.740 -0.003 0.000 0.296 205 N C -1.820 173.759 175.510 0.116 0.000 1.051 205 N CA -0.514 52.555 53.050 0.032 0.000 0.815 205 N CB 2.388 40.866 38.487 -0.015 0.000 1.487 205 N HN 0.571 nan 8.380 nan 0.000 0.475 206 D N 1.491 122.039 120.400 0.247 0.000 2.757 206 D HA 0.250 4.888 4.640 -0.003 0.000 0.249 206 D C -1.192 175.260 176.300 0.253 0.000 1.168 206 D CA -0.234 53.971 54.000 0.341 0.000 0.870 206 D CB 1.434 42.492 40.800 0.430 0.000 1.411 206 D HN 0.258 nan 8.370 nan 0.000 0.525 207 E N 2.013 122.242 120.200 0.049 0.000 2.092 207 E HA 0.248 4.597 4.350 -0.003 0.000 0.271 207 E C -0.854 175.570 176.600 -0.293 0.000 0.919 207 E CA -0.568 55.690 56.400 -0.237 0.000 0.760 207 E CB 0.940 30.227 29.700 -0.688 0.000 1.106 207 E HN 0.286 nan 8.360 nan 0.000 0.408 208 H N 2.852 121.837 119.070 -0.142 0.000 2.914 208 H HA 0.118 4.672 4.556 -0.003 0.000 0.264 208 H C 0.072 175.351 175.328 -0.081 0.000 1.433 208 H CA -0.174 55.847 56.048 -0.046 0.000 1.342 208 H CB -0.236 29.627 29.762 0.168 0.000 1.582 208 H HN 0.689 nan 8.280 nan 0.000 0.525 209 Y N 1.007 121.358 120.300 0.085 0.000 2.207 209 Y HA -0.267 4.281 4.550 -0.003 0.000 0.287 209 Y C 2.054 177.993 175.900 0.064 0.000 1.156 209 Y CA 1.072 59.209 58.100 0.061 0.000 1.182 209 Y CB -0.179 38.296 38.460 0.024 0.000 0.979 209 Y HN 0.508 nan 8.280 nan 0.000 0.521 210 M N -0.755 118.967 119.600 0.204 0.000 2.562 210 M HA -0.063 4.415 4.480 -0.003 0.000 0.257 210 M C 1.169 177.559 176.300 0.149 0.000 1.099 210 M CA 0.995 56.393 55.300 0.164 0.000 1.099 210 M CB 0.226 32.921 32.600 0.158 0.000 1.427 210 M HN 0.084 nan 8.290 nan 0.000 0.489 211 R N -0.274 120.324 120.500 0.163 0.000 2.362 211 R HA 0.097 4.436 4.340 -0.003 0.000 0.227 211 R C -0.404 175.947 176.300 0.085 0.000 0.905 211 R CA 0.224 56.405 56.100 0.136 0.000 1.067 211 R CB -0.224 30.186 30.300 0.183 0.000 1.078 211 R HN 0.180 nan 8.270 nan 0.000 0.516 212 D N 1.070 121.521 120.400 0.085 0.000 2.708 212 D HA -0.172 4.466 4.640 -0.003 0.000 0.236 212 D C -0.680 175.609 176.300 -0.018 0.000 1.146 212 D CA 0.932 54.958 54.000 0.042 0.000 0.662 212 D CB -1.218 39.603 40.800 0.034 0.000 1.059 212 D HN 0.231 nan 8.370 nan 0.000 0.428 213 L N -0.584 120.619 121.223 -0.033 0.000 2.370 213 L HA 0.564 4.903 4.340 -0.003 0.000 0.266 213 L C 0.444 177.179 176.870 -0.224 0.000 1.002 213 L CA -0.557 54.165 54.840 -0.197 0.000 0.818 213 L CB 2.370 44.260 42.059 -0.282 0.000 1.325 213 L HN -0.217 nan 8.230 nan 0.000 0.418 214 T N 1.552 115.887 114.554 -0.364 0.000 2.841 214 T HA 0.662 5.011 4.350 -0.003 0.000 0.283 214 T C -0.886 173.560 174.700 -0.424 0.000 1.000 214 T CA -0.353 61.609 62.100 -0.230 0.000 0.977 214 T CB 1.106 69.904 68.868 -0.117 0.000 0.979 214 T HN 0.122 nan 8.240 nan 0.000 0.446 215 F N 1.326 121.273 119.950 -0.005 0.000 2.522 215 F HA 0.721 5.247 4.527 -0.002 0.000 0.324 215 F C 0.553 176.373 175.800 0.033 0.000 1.077 215 F CA -1.175 56.829 58.000 0.007 0.000 0.944 215 F CB 1.868 40.871 39.000 0.006 0.000 1.175 215 F HN 0.162 nan 8.300 nan 0.000 0.468 216 R N 1.505 122.127 120.500 0.204 0.000 2.575 216 R HA 0.478 4.816 4.340 -0.003 0.000 0.293 216 R C -1.421 174.964 176.300 0.141 0.000 0.983 216 R CA -0.588 55.597 56.100 0.142 0.000 0.887 216 R CB 1.927 32.276 30.300 0.083 0.000 1.184 216 R HN 0.759 nan 8.270 nan 0.000 0.445 217 E N 2.470 122.744 120.200 0.124 0.000 2.312 217 E HA 0.387 4.736 4.350 -0.003 0.000 0.267 217 E C -1.379 175.238 176.600 0.028 0.000 0.894 217 E CA -1.033 55.422 56.400 0.091 0.000 0.773 217 E CB 3.022 32.787 29.700 0.107 0.000 1.241 217 E HN 0.294 nan 8.360 nan 0.000 0.432 218 K N 1.079 121.467 120.400 -0.020 0.000 2.523 218 K HA 0.438 4.756 4.320 -0.003 0.000 0.257 218 K C -1.608 174.923 176.600 -0.116 0.000 0.932 218 K CA -0.426 55.762 56.287 -0.166 0.000 0.812 218 K CB 2.001 34.395 32.500 -0.176 0.000 1.326 218 K HN 0.656 nan 8.250 nan 0.000 0.433 219 T N -1.081 113.378 114.554 -0.159 0.000 2.896 219 T HA 0.588 4.936 4.350 -0.003 0.000 0.297 219 T C -0.939 173.719 174.700 -0.071 0.000 1.108 219 T CA -0.758 61.305 62.100 -0.062 0.000 1.004 219 T CB 1.766 70.639 68.868 0.009 0.000 1.159 219 T HN 0.363 nan 8.240 nan 0.000 0.499 220 S N -0.863 114.830 115.700 -0.013 0.000 2.595 220 S HA 0.695 5.163 4.470 -0.003 0.000 0.281 220 S C 0.887 175.513 174.600 0.042 0.000 1.117 220 S CA 0.388 58.597 58.200 0.016 0.000 0.873 220 S CB 0.945 64.160 63.200 0.024 0.000 1.108 220 S HN 2.320 nan 8.310 nan 0.000 0.477 221 G N 1.861 110.701 108.800 0.067 0.000 2.198 221 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.260 221 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.260 221 G C 0.111 175.004 174.900 -0.013 0.000 1.025 221 G CA 0.528 45.657 45.100 0.048 0.000 0.769 221 G HN 1.368 nan 8.290 nan 0.000 0.507 222 S N -1.384 114.320 115.700 0.007 0.000 2.707 222 S HA 0.765 5.233 4.470 -0.003 0.000 0.276 222 S C 0.343 174.886 174.600 -0.095 0.000 1.179 222 S CA -0.409 57.790 58.200 -0.001 0.000 0.992 222 S CB 2.144 65.399 63.200 0.091 0.000 1.030 222 S HN 0.745 nan 8.310 nan 0.000 0.554 223 R N -0.116 120.318 120.500 -0.111 0.000 2.536 223 R HA 0.524 4.862 4.340 -0.003 0.000 0.279 223 R C -1.631 174.529 176.300 -0.233 0.000 1.001 223 R CA -0.731 55.188 56.100 -0.302 0.000 1.027 223 R CB 0.855 31.006 30.300 -0.247 0.000 1.096 223 R HN 0.826 nan 8.270 nan 0.000 0.502 224 Y N 2.877 122.782 120.300 -0.659 0.000 2.492 224 Y HA 0.436 4.985 4.550 -0.002 0.000 0.346 224 Y C -2.071 173.398 175.900 -0.718 0.000 0.997 224 Y CA -0.827 56.915 58.100 -0.597 0.000 1.025 224 Y CB 1.436 39.552 38.460 -0.574 0.000 1.263 224 Y HN 0.583 nan 8.280 nan 0.000 0.454 225 Y N 3.325 122.947 120.300 -1.129 0.000 2.462 225 Y HA 0.802 5.350 4.550 -0.002 0.000 0.346 225 Y C 0.268 175.384 175.900 -1.307 0.000 0.976 225 Y CA -0.880 56.700 58.100 -0.866 0.000 1.044 225 Y CB 2.705 41.066 38.460 -0.165 0.000 1.230 225 Y HN 0.877 nan 8.280 nan 0.000 0.455 226 G N 0.200 108.581 108.800 -0.698 0.000 2.704 226 G HA2 0.536 4.495 3.960 -0.003 0.000 0.293 226 G HA3 0.536 4.495 3.960 -0.003 0.000 0.293 226 G C -1.674 173.246 174.900 0.033 0.000 1.421 226 G CA -0.807 44.091 45.100 -0.337 0.000 0.870 226 G HN 0.513 nan 8.290 nan 0.000 0.492 227 T N -1.038 113.614 114.554 0.164 0.000 2.903 227 T HA 0.665 5.013 4.350 -0.003 0.000 0.299 227 T C -1.423 173.388 174.700 0.184 0.000 1.093 227 T CA -0.378 61.869 62.100 0.244 0.000 1.002 227 T CB 1.878 70.955 68.868 0.348 0.000 1.127 227 T HN 0.720 nan 8.240 nan 0.000 0.488 228 V N 4.961 124.996 119.914 0.201 0.000 2.577 228 V HA 0.591 4.710 4.120 -0.003 0.000 0.303 228 V C -0.667 175.565 176.094 0.229 0.000 1.042 228 V CA -0.710 61.699 62.300 0.182 0.000 0.872 228 V CB 1.579 33.492 31.823 0.149 0.000 0.998 228 V HN 0.798 nan 8.190 nan 0.000 0.423 229 I N 4.676 125.412 120.570 0.277 0.000 2.466 229 I HA 0.519 4.687 4.170 -0.003 0.000 0.289 229 I C -0.623 175.636 176.117 0.238 0.000 1.026 229 I CA -0.422 61.035 61.300 0.263 0.000 1.078 229 I CB 2.087 40.269 38.000 0.303 0.000 1.249 229 I HN 0.560 nan 8.210 nan 0.000 0.429 230 N N 5.063 123.863 118.700 0.167 0.000 2.295 230 N HA 0.698 5.436 4.740 -0.003 0.000 0.293 230 N C -1.680 173.893 175.510 0.105 0.000 1.040 230 N CA -0.286 52.845 53.050 0.136 0.000 0.840 230 N CB 2.611 41.099 38.487 0.002 0.000 1.468 230 N HN 0.721 nan 8.380 nan 0.000 0.478 231 A N 1.875 124.795 122.820 0.167 0.000 2.330 231 A HA 0.837 5.155 4.320 -0.003 0.000 0.313 231 A C -0.122 177.563 177.584 0.169 0.000 1.124 231 A CA -0.448 51.674 52.037 0.141 0.000 0.774 231 A CB 1.186 20.369 19.000 0.305 0.000 1.198 231 A HN 0.681 nan 8.150 nan 0.000 0.465 232 G N -0.292 108.516 108.800 0.012 0.000 2.694 232 G HA2 0.577 4.536 3.960 -0.003 0.000 0.290 232 G HA3 0.577 4.536 3.960 -0.003 0.000 0.290 232 G C -2.062 172.906 174.900 0.113 0.000 1.386 232 G CA -0.475 44.677 45.100 0.086 0.000 0.872 232 G HN 0.879 nan 8.290 nan 0.000 0.475 233 Y N -0.022 120.273 120.300 -0.009 0.000 2.386 233 Y HA 0.556 5.104 4.550 -0.002 0.000 0.334 233 Y C -1.280 174.585 175.900 -0.058 0.000 1.002 233 Y CA -1.118 57.015 58.100 0.054 0.000 1.068 233 Y CB 1.727 40.266 38.460 0.130 0.000 1.203 233 Y HN 0.505 nan 8.280 nan 0.000 0.443 234 Y N 6.325 126.379 120.300 -0.409 0.000 2.624 234 Y HA 0.151 4.700 4.550 -0.003 0.000 0.354 234 Y C 1.370 177.146 175.900 -0.207 0.000 1.051 234 Y CA 0.063 58.005 58.100 -0.263 0.000 1.377 234 Y CB 0.655 38.940 38.460 -0.291 0.000 1.168 234 Y HN 0.630 nan 8.280 nan 0.000 0.525 235 V N 0.036 120.035 119.914 0.143 0.000 2.667 235 V HA -0.030 4.089 4.120 -0.003 0.000 0.252 235 V C 0.771 176.945 176.094 0.133 0.000 1.065 235 V CA 1.452 63.883 62.300 0.218 0.000 1.083 235 V CB -0.705 31.234 31.823 0.193 0.000 0.692 235 V HN 0.697 nan 8.190 nan 0.000 0.468 236 T N -5.186 109.432 114.554 0.106 0.000 2.838 236 T HA 0.596 4.944 4.350 -0.003 0.000 0.292 236 T C -2.512 172.218 174.700 0.050 0.000 1.113 236 T CA -1.420 60.719 62.100 0.066 0.000 1.008 236 T CB 1.546 70.452 68.868 0.064 0.000 1.259 236 T HN -0.025 nan 8.240 nan 0.000 0.520 237 P HA 0.084 nan 4.420 nan 0.000 0.225 237 P C 0.838 178.052 177.300 -0.143 0.000 1.148 237 P CA 0.770 63.792 63.100 -0.130 0.000 0.779 237 P CB 0.065 31.679 31.700 -0.143 0.000 0.780 238 N N -1.562 117.052 118.700 -0.143 0.000 2.197 238 N HA 0.188 4.926 4.740 -0.003 0.000 0.201 238 N C 0.072 175.333 175.510 -0.415 0.000 1.148 238 N CA 0.040 52.862 53.050 -0.380 0.000 0.883 238 N CB 0.887 38.953 38.487 -0.701 0.000 1.012 238 N HN -0.004 nan 8.380 nan 0.000 0.507 239 A N 1.236 124.011 122.820 -0.074 0.000 2.319 239 A HA 0.438 4.756 4.320 -0.003 0.000 0.310 239 A C -0.489 177.065 177.584 -0.049 0.000 1.152 239 A CA -0.543 51.494 52.037 -0.000 0.000 0.783 239 A CB 1.384 20.480 19.000 0.160 0.000 1.184 239 A HN 0.013 nan 8.150 nan 0.000 0.474 240 K N 3.093 123.385 120.400 -0.181 0.000 2.358 240 K HA 0.590 4.908 4.320 -0.003 0.000 0.260 240 K C -1.362 175.235 176.600 -0.005 0.000 0.956 240 K CA -0.405 55.656 56.287 -0.376 0.000 0.834 240 K CB 1.534 33.519 32.500 -0.860 0.000 1.102 240 K HN 0.442 nan 8.250 nan 0.000 0.431 241 V N 6.082 126.021 119.914 0.041 0.000 2.509 241 V HA 0.503 4.621 4.120 -0.003 0.000 0.284 241 V C -0.415 175.765 176.094 0.143 0.000 1.047 241 V CA -0.348 61.992 62.300 0.066 0.000 0.952 241 V CB 0.364 32.215 31.823 0.046 0.000 0.988 241 V HN 0.728 nan 8.190 nan 0.000 0.469 242 F N 2.337 122.294 119.950 0.010 0.000 2.662 242 F HA 0.950 5.475 4.527 -0.003 0.000 0.312 242 F C -0.430 175.403 175.800 0.055 0.000 1.113 242 F CA -1.240 56.775 58.000 0.024 0.000 0.951 242 F CB 1.510 40.503 39.000 -0.011 0.000 1.344 242 F HN 0.579 nan 8.300 nan 0.000 0.462 243 A N 1.193 124.185 122.820 0.286 0.000 2.350 243 A HA 0.738 5.057 4.320 -0.003 0.000 0.324 243 A C -1.317 176.503 177.584 0.393 0.000 1.118 243 A CA -0.593 51.580 52.037 0.225 0.000 0.783 243 A CB 1.621 20.716 19.000 0.158 0.000 1.236 243 A HN 0.950 nan 8.150 nan 0.000 0.457 244 E N 0.999 121.417 120.200 0.364 0.000 2.292 244 E HA 0.595 4.943 4.350 -0.003 0.000 0.272 244 E C -2.034 174.763 176.600 0.328 0.000 0.881 244 E CA -0.490 56.123 56.400 0.355 0.000 0.754 244 E CB 1.555 31.484 29.700 0.381 0.000 1.201 244 E HN 0.572 nan 8.360 nan 0.000 0.425 245 F N 3.263 123.315 119.950 0.170 0.000 2.507 245 F HA 0.575 5.101 4.527 -0.002 0.000 0.325 245 F C -0.864 175.043 175.800 0.179 0.000 1.116 245 F CA -0.234 57.865 58.000 0.164 0.000 0.930 245 F CB 1.797 40.880 39.000 0.138 0.000 1.146 245 F HN 0.409 nan 8.300 nan 0.000 0.447 246 T N 2.910 117.102 114.554 -0.604 0.000 2.907 246 T HA 0.570 4.918 4.350 -0.003 0.000 0.292 246 T C -1.831 172.456 174.700 -0.689 0.000 1.043 246 T CA -0.661 61.164 62.100 -0.459 0.000 1.003 246 T CB 1.761 70.563 68.868 -0.111 0.000 1.084 246 T HN 0.719 nan 8.240 nan 0.000 0.483 247 Y N 0.632 120.687 120.300 -0.408 0.000 2.470 247 Y HA 0.647 5.195 4.550 -0.002 0.000 0.341 247 Y C -1.290 174.582 175.900 -0.046 0.000 1.021 247 Y CA -0.536 57.461 58.100 -0.171 0.000 1.025 247 Y CB 2.256 40.702 38.460 -0.023 0.000 1.266 247 Y HN 0.927 nan 8.280 nan 0.000 0.448 248 S N 5.791 121.068 115.700 -0.704 0.000 2.547 248 S HA 0.495 4.963 4.470 -0.003 0.000 0.281 248 S C -1.604 172.515 174.600 -0.801 0.000 1.118 248 S CA -1.012 56.847 58.200 -0.569 0.000 0.947 248 S CB 1.545 64.695 63.200 -0.083 0.000 1.053 248 S HN 0.560 nan 8.310 nan 0.000 0.482 249 K N 2.585 122.542 120.400 -0.739 0.000 2.502 249 K HA 0.420 4.739 4.320 -0.003 0.000 0.254 249 K C -1.936 174.424 176.600 -0.399 0.000 0.947 249 K CA -0.495 55.547 56.287 -0.408 0.000 0.834 249 K CB 0.811 33.228 32.500 -0.139 0.000 1.112 249 K HN 0.639 nan 8.250 nan 0.000 0.427 250 Y N 2.686 122.927 120.300 -0.097 0.000 2.434 250 Y HA 0.184 4.733 4.550 -0.002 0.000 0.341 250 Y C 0.077 175.996 175.900 0.032 0.000 0.965 250 Y CA -0.737 57.313 58.100 -0.084 0.000 1.205 250 Y CB 0.918 39.071 38.460 -0.511 0.000 1.121 250 Y HN 0.540 nan 8.280 nan 0.000 0.507 251 D N 2.700 123.209 120.400 0.182 0.000 2.362 251 D HA 0.055 4.694 4.640 -0.003 0.000 0.242 251 D C 0.296 176.727 176.300 0.217 0.000 1.132 251 D CA -0.105 54.005 54.000 0.183 0.000 0.907 251 D CB 0.854 41.738 40.800 0.140 0.000 1.195 251 D HN 0.578 nan 8.370 nan 0.000 0.429 270 I N 3.034 123.674 120.570 0.117 0.000 2.330 270 I HA 0.722 4.891 4.170 -0.003 0.000 0.289 270 I C 0.494 176.662 176.117 0.086 0.000 1.001 270 I CA -0.436 60.933 61.300 0.114 0.000 1.193 270 I CB 1.424 39.507 38.000 0.138 0.000 1.345 270 I HN 0.471 nan 8.210 nan 0.000 0.461 271 G N 2.948 111.792 108.800 0.072 0.000 2.816 271 G HA2 0.662 4.621 3.960 -0.003 0.000 0.288 271 G HA3 0.662 4.621 3.960 -0.003 0.000 0.288 271 G C 0.220 175.152 174.900 0.054 0.000 1.334 271 G CA -0.210 44.923 45.100 0.055 0.000 0.978 271 G HN 0.879 nan 8.290 nan 0.000 0.493 272 G N 0.405 109.229 108.800 0.039 0.000 2.660 272 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.321 272 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.321 272 G C 0.817 175.737 174.900 0.035 0.000 1.246 272 G CA 1.021 46.140 45.100 0.032 0.000 1.000 272 G HN 0.664 nan 8.290 nan 0.000 0.550 273 D N 1.494 121.910 120.400 0.026 0.000 2.363 273 D HA 0.309 4.947 4.640 -0.003 0.000 0.220 273 D C 2.371 178.710 176.300 0.065 0.000 0.994 273 D CA 1.262 55.267 54.000 0.008 0.000 0.890 273 D CB -0.311 40.484 40.800 -0.010 0.000 0.906 273 D HN 0.667 nan 8.370 nan 0.000 0.530 274 A N 0.064 122.949 122.820 0.108 0.000 2.081 274 A HA 0.430 4.748 4.320 -0.003 0.000 0.214 274 A C 1.241 178.967 177.584 0.235 0.000 1.158 274 A CA 0.440 52.578 52.037 0.169 0.000 0.724 274 A CB 0.235 19.305 19.000 0.116 0.000 0.826 274 A HN 0.169 nan 8.150 nan 0.000 0.463 275 A N -0.510 122.430 122.820 0.199 0.000 2.312 275 A HA 0.661 4.979 4.320 -0.003 0.000 0.328 275 A C 0.223 177.966 177.584 0.264 0.000 1.158 275 A CA 0.039 52.190 52.037 0.191 0.000 0.821 275 A CB 0.891 19.962 19.000 0.118 0.000 1.170 275 A HN 1.010 nan 8.150 nan 0.000 0.490 276 G N 0.310 109.266 108.800 0.260 0.000 2.740 276 G HA2 0.585 4.544 3.960 -0.003 0.000 0.296 276 G HA3 0.585 4.544 3.960 -0.003 0.000 0.296 276 G C -1.290 173.754 174.900 0.240 0.000 1.439 276 G CA -0.347 44.926 45.100 0.288 0.000 1.066 276 G HN 0.665 nan 8.290 nan 0.000 0.527 277 I N 2.080 122.803 120.570 0.254 0.000 2.500 277 I HA 0.525 4.693 4.170 -0.003 0.000 0.286 277 I C -0.142 176.243 176.117 0.447 0.000 1.063 277 I CA -0.738 60.742 61.300 0.301 0.000 1.062 277 I CB 2.265 40.364 38.000 0.164 0.000 1.223 277 I HN 0.622 nan 8.210 nan 0.000 0.435 278 S N 4.981 120.987 115.700 0.511 0.000 2.618 278 S HA 0.661 5.130 4.470 -0.003 0.000 0.277 278 S C -1.318 173.554 174.600 0.454 0.000 1.138 278 S CA -0.793 57.709 58.200 0.504 0.000 0.844 278 S CB 2.930 66.370 63.200 0.399 0.000 1.127 278 S HN 0.700 nan 8.310 nan 0.000 0.474 279 N N 0.178 119.033 118.700 0.258 0.000 2.504 279 N HA 0.362 5.101 4.740 -0.003 0.000 0.268 279 N C -2.158 173.430 175.510 0.129 0.000 1.184 279 N CA -0.485 52.654 53.050 0.148 0.000 0.875 279 N CB 2.149 40.662 38.487 0.044 0.000 1.630 279 N HN 0.745 nan 8.380 nan 0.000 0.486 280 K N 1.195 121.646 120.400 0.084 0.000 2.371 280 K HA 0.445 4.764 4.320 -0.003 0.000 0.251 280 K C -1.217 175.403 176.600 0.033 0.000 0.934 280 K CA -0.725 55.576 56.287 0.024 0.000 0.798 280 K CB 1.714 34.290 32.500 0.126 0.000 1.204 280 K HN 0.775 nan 8.250 nan 0.000 0.427 281 N N 0.113 118.804 118.700 -0.015 0.000 2.591 281 N HA 0.473 5.211 4.740 -0.003 0.000 0.263 281 N C -1.688 173.887 175.510 0.110 0.000 1.308 281 N CA -0.931 52.157 53.050 0.064 0.000 0.837 281 N CB 0.979 39.546 38.487 0.133 0.000 1.548 281 N HN 0.489 nan 8.380 nan 0.000 0.493 282 Y N -2.391 117.919 120.300 0.017 0.000 2.581 282 Y HA 0.856 5.405 4.550 -0.002 0.000 0.345 282 Y C -1.122 174.695 175.900 -0.139 0.000 1.036 282 Y CA -1.024 57.035 58.100 -0.069 0.000 1.042 282 Y CB 1.636 40.141 38.460 0.075 0.000 1.289 282 Y HN 0.769 nan 8.280 nan 0.000 0.471 283 T N -0.124 114.355 114.554 -0.126 0.000 2.893 283 T HA 0.802 5.151 4.350 -0.003 0.000 0.291 283 T C -1.597 173.128 174.700 0.041 0.000 1.028 283 T CA -0.840 61.147 62.100 -0.189 0.000 0.995 283 T CB 1.557 70.194 68.868 -0.385 0.000 1.051 283 T HN 0.764 nan 8.240 nan 0.000 0.470 284 V N 2.881 122.846 119.914 0.086 0.000 2.525 284 V HA 0.779 4.897 4.120 -0.003 0.000 0.299 284 V C 0.126 176.274 176.094 0.090 0.000 1.034 284 V CA -0.536 61.877 62.300 0.188 0.000 0.863 284 V CB 1.539 33.527 31.823 0.276 0.000 0.999 284 V HN 1.379 nan 8.190 nan 0.000 0.423 285 T N 1.490 116.106 114.554 0.103 0.000 2.865 285 T HA 0.956 5.305 4.350 -0.003 0.000 0.294 285 T C -0.641 174.073 174.700 0.023 0.000 1.119 285 T CA -0.526 61.606 62.100 0.053 0.000 1.007 285 T CB 2.395 71.298 68.868 0.059 0.000 1.225 285 T HN 1.271 nan 8.240 nan 0.000 0.515 286 A N -0.397 122.374 122.820 -0.083 0.000 2.486 286 A HA 1.041 5.359 4.320 -0.003 0.000 0.300 286 A C 0.076 177.418 177.584 -0.404 0.000 1.048 286 A CA -0.198 51.691 52.037 -0.246 0.000 0.696 286 A CB 1.471 20.389 19.000 -0.137 0.000 1.278 286 A HN 1.868 nan 8.150 nan 0.000 0.405 287 G N -0.404 107.899 108.800 -0.828 0.000 2.510 287 G HA2 0.533 4.492 3.960 -0.003 0.000 0.277 287 G HA3 0.533 4.492 3.960 -0.003 0.000 0.277 287 G C -2.055 172.441 174.900 -0.673 0.000 1.223 287 G CA -0.344 44.368 45.100 -0.645 0.000 0.887 287 G HN 1.141 nan 8.290 nan 0.000 0.485 288 L N 0.869 121.977 121.223 -0.192 0.000 2.410 288 L HA 0.662 5.000 4.340 -0.003 0.000 0.270 288 L C -0.936 176.153 176.870 0.364 0.000 0.983 288 L CA -0.610 54.287 54.840 0.095 0.000 0.822 288 L CB 2.086 44.184 42.059 0.064 0.000 1.285 288 L HN 0.769 nan 8.230 nan 0.000 0.409 289 Q N 3.391 123.417 119.800 0.376 0.000 2.337 289 Q HA 0.348 4.687 4.340 -0.003 0.000 0.266 289 Q C -2.187 173.888 176.000 0.123 0.000 1.023 289 Q CA -0.564 55.378 55.803 0.232 0.000 0.829 289 Q CB 2.443 31.225 28.738 0.072 0.000 1.306 289 Q HN 0.615 nan 8.270 nan 0.000 0.449 290 Y N 2.526 122.796 120.300 -0.049 0.000 2.425 290 Y HA 0.453 5.001 4.550 -0.003 0.000 0.344 290 Y C -1.183 174.485 175.900 -0.386 0.000 0.969 290 Y CA -0.880 57.076 58.100 -0.240 0.000 1.052 290 Y CB 1.648 39.898 38.460 -0.350 0.000 1.215 290 Y HN 0.653 nan 8.280 nan 0.000 0.451 291 R N 5.671 125.649 120.500 -0.870 0.000 2.338 291 R HA 0.470 4.808 4.340 -0.003 0.000 0.317 291 R C -1.989 173.853 176.300 -0.765 0.000 0.968 291 R CA -0.477 55.267 56.100 -0.594 0.000 0.849 291 R CB 0.576 30.675 30.300 -0.334 0.000 1.128 291 R HN 0.631 nan 8.270 nan 0.000 0.448 292 F N 2.950 122.636 119.950 -0.441 0.000 2.385 292 F HA 0.362 4.888 4.527 -0.002 0.000 0.360 292 F C 1.343 176.935 175.800 -0.347 0.000 1.122 292 F CA -0.364 57.376 58.000 -0.433 0.000 1.090 292 F CB 1.683 40.173 39.000 -0.850 0.000 1.150 292 F HN 0.679 nan 8.300 nan 0.000 0.472 293 G N 0.000 108.792 108.800 -0.014 0.000 5.446 293 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 293 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 293 G CA 0.000 45.108 45.100 0.013 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925