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 2x3y_1_G DATA FIRST_RESID 4 DATA SEQUENCE RELTYITNSI AEAQRVMAAM LADERLLATV RKVADACIAS IAQGGKVLLA DATA SEQUENCE GNGGSAADAQ HIAGEFVSRF AFDRPGLPAV ALTTDTSILT AIGNDYGYEK DATA SEQUENCE LFSRQVQALG NEGDVLIGYS TSGKSPNILA AFREAKAKGM TCVGFTGNRG DATA SEQUENCE GEMRELCDLL LEVPSADTPK IQEGHLVLGH IVCGLVEHSI FG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.341 176.300 0.069 0.000 0.893 4 R CA 0.000 56.126 56.100 0.043 0.000 0.921 4 R CB 0.000 30.314 30.300 0.024 0.000 0.687 5 E N 1.389 121.622 120.200 0.055 0.000 2.077 5 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 5 E C 1.780 178.449 176.600 0.116 0.000 0.989 5 E CA 1.675 58.122 56.400 0.078 0.000 0.800 5 E CB -0.085 29.641 29.700 0.043 0.000 0.746 5 E HN 0.038 nan 8.360 nan 0.000 0.452 6 L N 0.897 122.164 121.223 0.074 0.000 2.083 6 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 6 L C 2.146 179.053 176.870 0.062 0.000 1.083 6 L CA 1.882 56.758 54.840 0.061 0.000 0.752 6 L CB -0.702 41.380 42.059 0.038 0.000 0.899 6 L HN 0.039 nan 8.230 nan 0.000 0.433 7 T N -1.432 113.164 114.554 0.069 0.000 2.708 7 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 7 T C 1.651 176.395 174.700 0.074 0.000 1.037 7 T CA 1.888 64.024 62.100 0.059 0.000 1.146 7 T CB -0.555 68.349 68.868 0.060 0.000 0.865 7 T HN 0.528 nan 8.240 nan 0.000 0.435 8 Y N 1.667 121.969 120.300 0.004 0.000 2.165 8 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 8 Y C 1.989 177.892 175.900 0.005 0.000 1.155 8 Y CA 0.995 59.098 58.100 0.004 0.000 1.164 8 Y CB -0.507 37.955 38.460 0.004 0.000 0.978 8 Y HN 0.187 nan 8.280 nan 0.000 0.513 9 I N -0.151 120.438 120.570 0.033 0.000 2.127 9 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 9 I C 2.533 178.587 176.117 -0.104 0.000 1.075 9 I CA 2.133 63.403 61.300 -0.049 0.000 1.334 9 I CB -0.974 37.056 38.000 0.049 0.000 1.040 9 I HN 0.383 nan 8.210 nan 0.000 0.405 10 T N -1.018 113.504 114.554 -0.053 0.000 2.708 10 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 10 T C 1.755 176.408 174.700 -0.078 0.000 1.037 10 T CA 1.419 63.490 62.100 -0.049 0.000 1.146 10 T CB -0.611 68.245 68.868 -0.020 0.000 0.865 10 T HN 0.195 nan 8.240 nan 0.000 0.435 11 N N 1.687 120.330 118.700 -0.095 0.000 2.094 11 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 11 N C 2.223 177.642 175.510 -0.152 0.000 1.023 11 N CA 1.511 54.498 53.050 -0.105 0.000 0.857 11 N CB -0.711 37.722 38.487 -0.090 0.000 1.013 11 N HN 0.464 nan 8.380 nan 0.000 0.426 12 S N 0.779 116.324 115.700 -0.258 0.000 2.368 12 S HA 0.039 4.508 4.470 -0.000 0.000 0.225 12 S C 2.085 176.601 174.600 -0.139 0.000 1.030 12 S CA 0.590 58.636 58.200 -0.256 0.000 0.999 12 S CB -0.095 62.860 63.200 -0.407 0.000 0.844 12 S HN 0.284 nan 8.310 nan 0.000 0.459 13 I N 1.599 122.103 120.570 -0.111 0.000 2.252 13 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 13 I C 2.693 178.781 176.117 -0.048 0.000 1.102 13 I CA 0.984 62.247 61.300 -0.063 0.000 1.385 13 I CB -0.494 37.479 38.000 -0.044 0.000 1.064 13 I HN 0.250 nan 8.210 nan 0.000 0.414 14 A N 0.560 123.349 122.820 -0.052 0.000 1.902 14 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 14 A C 2.219 179.782 177.584 -0.035 0.000 1.181 14 A CA 2.074 54.089 52.037 -0.037 0.000 0.623 14 A CB -0.549 18.430 19.000 -0.035 0.000 0.818 14 A HN 0.395 nan 8.150 nan 0.000 0.443 15 E N 0.346 120.517 120.200 -0.048 0.000 2.077 15 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 15 E C 1.979 178.559 176.600 -0.034 0.000 0.989 15 E CA 1.636 58.011 56.400 -0.041 0.000 0.800 15 E CB -0.487 29.181 29.700 -0.053 0.000 0.746 15 E HN 0.475 nan 8.360 nan 0.000 0.452 16 A N 0.435 123.233 122.820 -0.037 0.000 1.930 16 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 16 A C 2.231 179.806 177.584 -0.014 0.000 1.175 16 A CA 1.702 53.724 52.037 -0.025 0.000 0.627 16 A CB -0.666 18.319 19.000 -0.024 0.000 0.815 16 A HN 0.436 nan 8.150 nan 0.000 0.443 17 Q N -0.503 119.288 119.800 -0.015 0.000 2.084 17 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 17 Q C 2.370 178.366 176.000 -0.006 0.000 0.978 17 Q CA 1.513 57.312 55.803 -0.007 0.000 0.844 17 Q CB -0.200 28.534 28.738 -0.008 0.000 0.898 17 Q HN 0.639 nan 8.270 nan 0.000 0.426 18 R N -0.020 120.473 120.500 -0.011 0.000 2.081 18 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 18 R C 2.102 178.397 176.300 -0.008 0.000 1.131 18 R CA 1.450 57.544 56.100 -0.010 0.000 0.960 18 R CB -0.320 29.973 30.300 -0.013 0.000 0.856 18 R HN 0.243 nan 8.270 nan 0.000 0.436 19 V N 1.608 121.516 119.914 -0.010 0.000 2.255 19 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 19 V C 2.616 178.709 176.094 -0.001 0.000 1.051 19 V CA 1.857 64.151 62.300 -0.009 0.000 1.018 19 V CB -0.393 31.422 31.823 -0.014 0.000 0.641 19 V HN 0.328 nan 8.190 nan 0.000 0.445 20 M N -0.053 119.548 119.600 0.003 0.000 2.080 20 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 20 M C 2.421 178.726 176.300 0.008 0.000 1.068 20 M CA 2.363 57.669 55.300 0.011 0.000 1.109 20 M CB -1.785 30.825 32.600 0.016 0.000 1.342 20 M HN 0.404 nan 8.290 nan 0.000 0.405 21 A N 0.443 123.266 122.820 0.004 0.000 1.883 21 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 21 A C 2.500 180.084 177.584 0.000 0.000 1.186 21 A CA 2.456 54.495 52.037 0.002 0.000 0.624 21 A CB -1.051 17.949 19.000 0.000 0.000 0.822 21 A HN 0.501 nan 8.150 nan 0.000 0.444 22 A N -0.748 122.071 122.820 -0.002 0.000 1.933 22 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 22 A C 2.268 179.850 177.584 -0.004 0.000 1.175 22 A CA 1.837 53.872 52.037 -0.004 0.000 0.628 22 A CB -0.529 18.467 19.000 -0.006 0.000 0.814 22 A HN 0.546 nan 8.150 nan 0.000 0.444 23 M N -1.391 118.208 119.600 -0.001 0.000 2.175 23 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 23 M C 2.151 178.450 176.300 -0.001 0.000 1.063 23 M CA 1.216 56.515 55.300 -0.002 0.000 1.119 23 M CB -0.367 32.237 32.600 0.005 0.000 1.377 23 M HN 0.460 nan 8.290 nan 0.000 0.415 24 L N 0.560 121.785 121.223 0.004 0.000 2.191 24 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 24 L C 2.108 178.978 176.870 0.000 0.000 1.103 24 L CA 1.655 56.498 54.840 0.005 0.000 0.769 24 L CB -0.473 41.591 42.059 0.008 0.000 0.908 24 L HN 0.175 nan 8.230 nan 0.000 0.438 25 A N -1.946 120.873 122.820 -0.002 0.000 2.308 25 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 25 A C 0.656 178.236 177.584 -0.007 0.000 1.216 25 A CA 0.068 52.103 52.037 -0.004 0.000 0.864 25 A CB -0.426 18.572 19.000 -0.004 0.000 0.902 25 A HN 0.376 nan 8.150 nan 0.000 0.499 26 D N 0.408 120.803 120.400 -0.010 0.000 2.500 26 D HA 0.201 4.841 4.640 -0.000 0.000 0.219 26 D C 0.903 177.192 176.300 -0.017 0.000 1.137 26 D CA -0.152 53.839 54.000 -0.014 0.000 0.946 26 D CB 0.475 41.265 40.800 -0.018 0.000 1.022 26 D HN 0.384 nan 8.370 nan 0.000 0.518 27 E N 2.379 122.569 120.200 -0.015 0.000 2.108 27 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 27 E C 1.818 178.405 176.600 -0.022 0.000 1.022 27 E CA 1.472 57.863 56.400 -0.016 0.000 0.823 27 E CB 0.258 29.949 29.700 -0.014 0.000 0.744 27 E HN 0.396 nan 8.360 nan 0.000 0.456 28 R N 0.242 120.727 120.500 -0.026 0.000 2.062 28 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 28 R C 2.598 178.872 176.300 -0.043 0.000 1.128 28 R CA 1.158 57.238 56.100 -0.033 0.000 0.960 28 R CB -0.418 29.861 30.300 -0.034 0.000 0.855 28 R HN 0.307 nan 8.270 nan 0.000 0.432 29 L N 1.237 122.433 121.223 -0.045 0.000 1.997 29 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 29 L C 2.192 179.030 176.870 -0.054 0.000 1.074 29 L CA 1.636 56.441 54.840 -0.058 0.000 0.763 29 L CB -0.339 41.690 42.059 -0.050 0.000 0.890 29 L HN 0.319 nan 8.230 nan 0.000 0.434 30 L N -0.263 120.939 121.223 -0.036 0.000 2.042 30 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 30 L C 2.860 179.713 176.870 -0.029 0.000 1.076 30 L CA 1.256 56.080 54.840 -0.026 0.000 0.749 30 L CB -1.056 40.994 42.059 -0.015 0.000 0.893 30 L HN 0.394 nan 8.230 nan 0.000 0.432 31 A N -0.362 122.439 122.820 -0.031 0.000 1.972 31 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 31 A C 2.347 179.907 177.584 -0.039 0.000 1.169 31 A CA 2.128 54.147 52.037 -0.029 0.000 0.635 31 A CB -0.706 18.278 19.000 -0.028 0.000 0.810 31 A HN 0.408 nan 8.150 nan 0.000 0.446 32 T N -0.570 113.951 114.554 -0.056 0.000 2.851 32 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 32 T C 1.869 176.521 174.700 -0.080 0.000 1.043 32 T CA 1.241 63.296 62.100 -0.076 0.000 1.140 32 T CB -0.359 68.447 68.868 -0.104 0.000 0.872 32 T HN 0.141 nan 8.240 nan 0.000 0.446 33 V N 1.926 121.793 119.914 -0.078 0.000 2.324 33 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 33 V C 2.623 178.701 176.094 -0.026 0.000 1.060 33 V CA 2.122 64.386 62.300 -0.060 0.000 1.042 33 V CB -0.617 31.184 31.823 -0.037 0.000 0.650 33 V HN 0.380 nan 8.190 nan 0.000 0.450 34 R N 0.294 120.781 120.500 -0.022 0.000 2.075 34 R HA -0.159 4.180 4.340 -0.000 0.000 0.232 34 R C 2.303 178.597 176.300 -0.009 0.000 1.126 34 R CA 1.677 57.771 56.100 -0.009 0.000 0.963 34 R CB -0.233 30.062 30.300 -0.009 0.000 0.858 34 R HN 0.463 nan 8.270 nan 0.000 0.435 35 K N -0.226 120.161 120.400 -0.021 0.000 2.097 35 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 35 K C 1.983 178.574 176.600 -0.015 0.000 1.050 35 K CA 1.386 57.660 56.287 -0.021 0.000 0.938 35 K CB 0.005 32.485 32.500 -0.033 0.000 0.718 35 K HN 0.014 nan 8.250 nan 0.000 0.442 36 V N 1.577 121.479 119.914 -0.020 0.000 2.287 36 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 36 V C 2.385 178.501 176.094 0.036 0.000 1.053 36 V CA 2.137 64.437 62.300 0.001 0.000 1.027 36 V CB -0.757 31.062 31.823 -0.008 0.000 0.646 36 V HN 0.375 nan 8.190 nan 0.000 0.447 37 A N -0.067 122.776 122.820 0.039 0.000 1.883 37 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 37 A C 1.988 179.595 177.584 0.039 0.000 1.186 37 A CA 2.249 54.317 52.037 0.051 0.000 0.624 37 A CB -0.724 18.297 19.000 0.035 0.000 0.822 37 A HN 0.560 nan 8.150 nan 0.000 0.444 38 D N -0.091 120.322 120.400 0.021 0.000 2.144 38 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 38 D C 2.239 178.548 176.300 0.014 0.000 0.984 38 D CA 1.422 55.430 54.000 0.013 0.000 0.834 38 D CB -0.465 40.337 40.800 0.004 0.000 0.955 38 D HN 0.436 nan 8.370 nan 0.000 0.465 39 A N 0.445 123.274 122.820 0.015 0.000 1.883 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 39 A C 2.552 180.152 177.584 0.028 0.000 1.186 39 A CA 1.548 53.594 52.037 0.014 0.000 0.624 39 A CB -0.996 18.009 19.000 0.008 0.000 0.822 39 A HN 0.370 nan 8.150 nan 0.000 0.444 40 C N -0.692 118.639 119.300 0.052 0.000 2.429 40 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 40 C C 2.559 177.592 174.990 0.072 0.000 1.262 40 C CA 0.830 59.899 59.018 0.085 0.000 1.733 40 C CB -1.408 26.436 27.740 0.173 0.000 2.010 40 C HN 0.619 nan 8.230 nan 0.000 0.483 41 I N 1.646 122.243 120.570 0.045 0.000 2.163 41 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 41 I C 2.789 178.904 176.117 -0.002 0.000 1.085 41 I CA 1.781 63.085 61.300 0.007 0.000 1.347 41 I CB -0.581 37.414 38.000 -0.008 0.000 1.044 41 I HN 0.290 nan 8.210 nan 0.000 0.408 42 A N -0.352 122.470 122.820 0.003 0.000 1.898 42 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 42 A C 2.482 180.068 177.584 0.003 0.000 1.181 42 A CA 2.108 54.144 52.037 -0.001 0.000 0.620 42 A CB -0.780 18.220 19.000 -0.000 0.000 0.819 42 A HN 0.414 nan 8.150 nan 0.000 0.442 43 S N -0.219 115.488 115.700 0.011 0.000 2.348 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 43 S C 1.936 176.545 174.600 0.015 0.000 1.033 43 S CA 1.525 59.732 58.200 0.013 0.000 1.010 43 S CB -0.524 62.686 63.200 0.016 0.000 0.891 43 S HN 0.480 nan 8.310 nan 0.000 0.442 44 I N 1.730 122.314 120.570 0.023 0.000 2.226 44 I HA -0.166 4.003 4.170 -0.000 0.000 0.245 44 I C 2.780 178.897 176.117 0.001 0.000 1.100 44 I CA 1.162 62.476 61.300 0.023 0.000 1.374 44 I CB -0.531 37.491 38.000 0.037 0.000 1.057 44 I HN 0.409 nan 8.210 nan 0.000 0.413 45 A N -0.180 122.632 122.820 -0.014 0.000 2.070 45 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 45 A C 2.234 179.813 177.584 -0.009 0.000 1.159 45 A CA 1.432 53.456 52.037 -0.022 0.000 0.656 45 A CB -0.401 18.581 19.000 -0.029 0.000 0.800 45 A HN 0.534 nan 8.150 nan 0.000 0.453 46 Q N -0.867 118.932 119.800 -0.002 0.000 2.247 46 Q HA 0.264 4.604 4.340 -0.000 0.000 0.204 46 Q C 0.793 176.796 176.000 0.006 0.000 0.872 46 Q CA 0.983 56.787 55.803 0.001 0.000 0.951 46 Q CB -0.004 28.735 28.738 0.001 0.000 1.099 46 Q HN 0.996 nan 8.270 nan 0.000 0.501 47 G N 0.048 108.854 108.800 0.009 0.000 2.159 47 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.227 47 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.227 47 G C 0.340 175.249 174.900 0.016 0.000 0.986 47 G CA -0.062 45.047 45.100 0.014 0.000 0.651 47 G HN 0.672 nan 8.290 nan 0.000 0.523 48 G N -0.291 108.518 108.800 0.015 0.000 2.525 48 G HA2 0.775 4.735 3.960 -0.000 0.000 0.287 48 G HA3 0.775 4.735 3.960 -0.000 0.000 0.287 48 G C 0.019 174.931 174.900 0.020 0.000 1.350 48 G CA 0.087 45.195 45.100 0.013 0.000 1.039 48 G HN 1.075 nan 8.290 nan 0.000 0.513 49 K N -2.536 117.869 120.400 0.009 0.000 2.495 49 K HA 0.690 5.010 4.320 -0.000 0.000 0.268 49 K C -1.768 174.814 176.600 -0.031 0.000 1.008 49 K CA -0.922 55.366 56.287 0.002 0.000 0.882 49 K CB 2.087 34.586 32.500 -0.002 0.000 1.443 49 K HN 0.252 nan 8.250 nan 0.000 0.447 50 V N 2.179 122.045 119.914 -0.080 0.000 2.417 50 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 50 V C -0.533 175.461 176.094 -0.166 0.000 1.024 50 V CA -0.835 61.374 62.300 -0.151 0.000 0.861 50 V CB 1.073 32.709 31.823 -0.311 0.000 0.985 50 V HN 0.550 nan 8.190 nan 0.000 0.436 51 L N 5.697 126.841 121.223 -0.132 0.000 2.325 51 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 51 L C -0.997 175.780 176.870 -0.156 0.000 1.023 51 L CA -0.663 54.101 54.840 -0.127 0.000 0.811 51 L CB 1.749 43.753 42.059 -0.091 0.000 1.249 51 L HN 0.397 nan 8.230 nan 0.000 0.431 52 L N 2.287 123.414 121.223 -0.160 0.000 2.381 52 L HA 0.908 5.248 4.340 -0.000 0.000 0.268 52 L C -0.340 176.392 176.870 -0.230 0.000 0.997 52 L CA -0.250 54.493 54.840 -0.162 0.000 0.818 52 L CB 2.040 44.032 42.059 -0.113 0.000 1.310 52 L HN 0.706 nan 8.230 nan 0.000 0.416 53 A N 0.994 123.637 122.820 -0.295 0.000 2.486 53 A HA 0.993 5.313 4.320 -0.000 0.000 0.300 53 A C -0.546 176.764 177.584 -0.457 0.000 1.048 53 A CA -0.002 51.641 52.037 -0.657 0.000 0.696 53 A CB 1.872 20.236 19.000 -1.061 0.000 1.278 53 A HN 0.873 nan 8.150 nan 0.000 0.405 54 G N 0.894 109.368 108.800 -0.544 0.000 2.547 54 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 54 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 54 G C -1.869 173.016 174.900 -0.025 0.000 1.471 54 G CA -0.806 44.172 45.100 -0.203 0.000 0.798 54 G HN 0.676 nan 8.290 nan 0.000 0.504 55 N N -0.159 118.593 118.700 0.085 0.000 2.384 55 N HA 0.599 5.339 4.740 -0.000 0.000 0.301 55 N C 1.027 176.591 175.510 0.090 0.000 1.133 55 N CA 0.473 53.617 53.050 0.157 0.000 0.853 55 N CB 2.071 40.687 38.487 0.215 0.000 1.241 55 N HN 1.365 nan 8.380 nan 0.000 0.502 56 G N 1.501 110.356 108.800 0.091 0.000 2.660 56 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.321 56 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.321 56 G C 1.100 176.013 174.900 0.022 0.000 1.246 56 G CA 0.769 45.904 45.100 0.058 0.000 1.000 56 G HN 0.707 nan 8.290 nan 0.000 0.550 57 G N -0.571 108.238 108.800 0.016 0.000 2.469 57 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 57 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 57 G C 2.080 176.943 174.900 -0.062 0.000 1.150 57 G CA 2.271 47.366 45.100 -0.009 0.000 0.763 57 G HN 1.405 nan 8.290 nan 0.000 0.561 58 S N 0.916 116.574 115.700 -0.070 0.000 2.515 58 S HA 0.225 4.695 4.470 -0.000 0.000 0.231 58 S C 2.514 176.945 174.600 -0.283 0.000 0.987 58 S CA 0.785 58.854 58.200 -0.219 0.000 0.936 58 S CB 0.013 63.152 63.200 -0.100 0.000 0.766 58 S HN 0.609 nan 8.310 nan 0.000 0.528 59 A N 1.886 124.632 122.820 -0.123 0.000 1.897 59 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 59 A C 2.380 179.901 177.584 -0.104 0.000 1.181 59 A CA 1.271 53.253 52.037 -0.092 0.000 0.620 59 A CB -1.070 17.936 19.000 0.011 0.000 0.821 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 A N 0.497 123.272 122.820 -0.075 0.000 1.883 60 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 60 A C 1.746 179.291 177.584 -0.065 0.000 1.186 60 A CA 1.992 54.003 52.037 -0.043 0.000 0.624 60 A CB -0.679 18.318 19.000 -0.006 0.000 0.822 60 A HN 0.463 nan 8.150 nan 0.000 0.444 61 D N 0.150 120.435 120.400 -0.192 0.000 2.123 61 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 61 D C 2.230 178.316 176.300 -0.357 0.000 0.992 61 D CA 1.543 55.353 54.000 -0.317 0.000 0.833 61 D CB -0.560 39.915 40.800 -0.542 0.000 0.954 61 D HN 0.442 nan 8.370 nan 0.000 0.455 62 A N 1.268 123.816 122.820 -0.453 0.000 1.883 62 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 62 A C 2.177 179.692 177.584 -0.115 0.000 1.186 62 A CA 2.399 54.262 52.037 -0.289 0.000 0.624 62 A CB -0.796 18.058 19.000 -0.243 0.000 0.822 62 A HN 0.465 nan 8.150 nan 0.000 0.444 63 Q N -1.792 117.967 119.800 -0.069 0.000 2.212 63 Q HA -0.137 4.203 4.340 -0.000 0.000 0.199 63 Q C 1.873 177.898 176.000 0.042 0.000 0.950 63 Q CA 1.348 57.142 55.803 -0.016 0.000 0.863 63 Q CB -0.694 28.034 28.738 -0.016 0.000 0.944 63 Q HN 0.824 nan 8.270 nan 0.000 0.465 64 H N 0.794 119.840 119.070 -0.040 0.000 2.292 64 H HA -0.182 4.374 4.556 -0.000 0.000 0.292 64 H C 1.739 177.107 175.328 0.066 0.000 1.100 64 H CA 2.374 58.431 56.048 0.015 0.000 1.238 64 H CB 0.164 29.919 29.762 -0.011 0.000 1.355 64 H HN 0.246 nan 8.280 nan 0.000 0.484 65 I N 0.529 121.239 120.570 0.233 0.000 2.252 65 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 65 I C 2.818 179.055 176.117 0.201 0.000 1.102 65 I CA 1.214 62.644 61.300 0.217 0.000 1.385 65 I CB -1.769 36.281 38.000 0.083 0.000 1.064 65 I HN 0.438 nan 8.210 nan 0.000 0.414 66 A N 1.191 124.048 122.820 0.063 0.000 1.908 66 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 66 A C 2.525 180.186 177.584 0.130 0.000 1.181 66 A CA 2.033 54.090 52.037 0.034 0.000 0.627 66 A CB -1.413 17.573 19.000 -0.022 0.000 0.818 66 A HN 0.425 nan 8.150 nan 0.000 0.445 67 G N -0.645 108.219 108.800 0.107 0.000 2.442 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 67 G C 1.423 176.409 174.900 0.143 0.000 1.141 67 G CA 1.081 46.236 45.100 0.092 0.000 0.763 67 G HN 0.678 nan 8.290 nan 0.000 0.554 68 E N -0.666 119.669 120.200 0.225 0.000 2.216 68 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 68 E C 2.012 178.733 176.600 0.203 0.000 0.988 68 E CA 0.060 56.608 56.400 0.247 0.000 0.834 68 E CB -0.121 29.799 29.700 0.367 0.000 0.772 68 E HN 0.541 nan 8.360 nan 0.000 0.479 69 F N -0.024 119.963 119.950 0.063 0.000 2.128 69 F HA -0.185 4.342 4.527 -0.000 0.000 0.295 69 F C 2.181 178.010 175.800 0.049 0.000 1.100 69 F CA 0.743 58.772 58.000 0.048 0.000 1.260 69 F CB 0.079 39.099 39.000 0.033 0.000 1.009 69 F HN -0.113 nan 8.300 nan 0.000 0.476 70 V N -1.969 118.082 119.914 0.229 0.000 2.379 70 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 70 V C 2.035 178.170 176.094 0.068 0.000 1.035 70 V CA 1.623 64.002 62.300 0.132 0.000 1.035 70 V CB -0.207 31.676 31.823 0.099 0.000 0.673 70 V HN 0.239 nan 8.190 nan 0.000 0.457 71 S N -0.163 115.571 115.700 0.057 0.000 2.306 71 S HA 0.196 4.666 4.470 -0.000 0.000 0.173 71 S C 0.752 175.347 174.600 -0.008 0.000 1.105 71 S CA 0.425 58.635 58.200 0.018 0.000 1.383 71 S CB 0.148 63.358 63.200 0.017 0.000 0.808 71 S HN 0.704 nan 8.310 nan 0.000 0.424 72 R N -1.542 118.959 120.500 0.002 0.000 2.692 72 R HA 0.423 4.763 4.340 -0.000 0.000 0.269 72 R C -0.343 175.983 176.300 0.043 0.000 1.030 72 R CA -0.661 55.419 56.100 -0.034 0.000 0.882 72 R CB 0.326 30.574 30.300 -0.086 0.000 1.250 72 R HN 0.442 nan 8.270 nan 0.000 0.465 73 F N 0.987 120.841 119.950 -0.161 0.000 2.485 73 F HA 0.474 5.001 4.527 -0.000 0.000 0.274 73 F C 1.450 177.190 175.800 -0.099 0.000 0.963 73 F CA 0.840 58.772 58.000 -0.114 0.000 1.169 73 F CB 0.567 39.497 39.000 -0.117 0.000 1.145 73 F HN 0.676 nan 8.300 nan 0.000 0.682 74 A N -0.786 121.935 122.820 -0.165 0.000 2.192 74 A HA 0.344 4.664 4.320 -0.000 0.000 0.208 74 A C -0.432 177.214 177.584 0.102 0.000 1.220 74 A CA 0.260 52.226 52.037 -0.119 0.000 0.900 74 A CB -0.330 18.745 19.000 0.126 0.000 0.937 74 A HN 0.471 nan 8.150 nan 0.000 0.487 75 F N -2.734 117.222 119.950 0.009 0.000 2.713 75 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 75 F C -1.769 174.019 175.800 -0.020 0.000 1.141 75 F CA -1.776 56.222 58.000 -0.005 0.000 0.939 75 F CB 0.123 39.133 39.000 0.017 0.000 1.325 75 F HN -0.228 nan 8.300 nan 0.000 0.453 76 D N 1.594 122.100 120.400 0.177 0.000 2.425 76 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 76 D C -0.264 176.055 176.300 0.032 0.000 1.147 76 D CA 0.550 54.573 54.000 0.039 0.000 0.879 76 D CB 0.693 41.515 40.800 0.037 0.000 1.179 76 D HN 0.746 nan 8.370 nan 0.000 0.456 77 R N 1.094 121.487 120.500 -0.178 0.000 2.764 77 R HA 0.605 4.945 4.340 -0.000 0.000 0.276 77 R C -3.016 172.992 176.300 -0.487 0.000 1.021 77 R CA -1.342 54.520 56.100 -0.398 0.000 0.870 77 R CB -1.193 28.742 30.300 -0.608 0.000 1.293 77 R HN 0.078 nan 8.270 nan 0.000 0.469 78 P HA 0.290 nan 4.420 nan 0.000 0.272 78 P C -0.168 176.997 177.300 -0.226 0.000 1.230 78 P CA -0.124 62.743 63.100 -0.388 0.000 0.788 78 P CB 0.415 31.939 31.700 -0.293 0.000 0.949 79 G N 0.919 109.688 108.800 -0.051 0.000 2.491 79 G HA2 0.365 4.325 3.960 -0.000 0.000 0.242 79 G HA3 0.365 4.325 3.960 -0.000 0.000 0.242 79 G C -0.621 174.368 174.900 0.147 0.000 1.266 79 G CA -0.424 44.700 45.100 0.040 0.000 0.844 79 G HN 0.362 nan 8.290 nan 0.000 0.571 80 L N 2.473 123.811 121.223 0.192 0.000 2.344 80 L HA 0.362 4.701 4.340 -0.000 0.000 0.272 80 L C -1.966 175.048 176.870 0.240 0.000 1.035 80 L CA -2.074 52.916 54.840 0.251 0.000 0.807 80 L CB 2.484 44.700 42.059 0.261 0.000 1.237 80 L HN 0.319 nan 8.230 nan 0.000 0.442 81 P HA 0.249 nan 4.420 nan 0.000 0.268 81 P C -1.217 176.130 177.300 0.079 0.000 1.541 81 P CA -0.047 63.125 63.100 0.119 0.000 1.093 81 P CB 0.637 32.388 31.700 0.085 0.000 1.551 82 A N 2.839 125.685 122.820 0.043 0.000 2.393 82 A HA 0.692 5.012 4.320 -0.000 0.000 0.306 82 A C -1.082 176.461 177.584 -0.069 0.000 1.050 82 A CA -0.670 51.304 52.037 -0.104 0.000 0.724 82 A CB 1.601 20.427 19.000 -0.291 0.000 1.248 82 A HN 0.206 nan 8.150 nan 0.000 0.424 83 V N 1.544 121.401 119.914 -0.094 0.000 2.525 83 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 83 V C 0.449 176.497 176.094 -0.077 0.000 1.034 83 V CA -0.463 61.801 62.300 -0.060 0.000 0.863 83 V CB 1.388 33.188 31.823 -0.039 0.000 0.999 83 V HN 1.316 nan 8.190 nan 0.000 0.423 84 A N 5.049 127.832 122.820 -0.061 0.000 2.362 84 A HA 0.661 4.981 4.320 -0.000 0.000 0.276 84 A C 0.486 178.052 177.584 -0.031 0.000 1.153 84 A CA -0.292 51.707 52.037 -0.064 0.000 0.813 84 A CB 0.235 19.203 19.000 -0.054 0.000 1.081 84 A HN 0.927 nan 8.150 nan 0.000 0.507 85 L N 2.639 123.844 121.223 -0.030 0.000 2.688 85 L HA 0.086 4.426 4.340 -0.000 0.000 0.234 85 L C 1.425 178.398 176.870 0.173 0.000 1.192 85 L CA 0.747 55.625 54.840 0.063 0.000 0.984 85 L CB -0.492 41.628 42.059 0.101 0.000 1.232 85 L HN 0.928 nan 8.230 nan 0.000 0.465 86 T N -6.270 108.340 114.554 0.094 0.000 3.132 86 T HA 0.049 4.399 4.350 -0.000 0.000 0.274 86 T C 1.322 176.061 174.700 0.064 0.000 1.011 86 T CA 0.386 62.568 62.100 0.136 0.000 0.899 86 T CB 0.131 69.038 68.868 0.065 0.000 1.089 86 T HN 0.280 nan 8.240 nan 0.000 0.543 87 T N -2.390 112.187 114.554 0.038 0.000 3.018 87 T HA 0.167 4.517 4.350 -0.000 0.000 0.246 87 T C 0.560 175.268 174.700 0.014 0.000 1.026 87 T CA 0.080 62.191 62.100 0.019 0.000 1.081 87 T CB -0.154 68.719 68.868 0.008 0.000 0.970 87 T HN 0.232 nan 8.240 nan 0.000 0.475 88 D N 3.194 123.602 120.400 0.012 0.000 2.374 88 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 88 D C 1.431 177.729 176.300 -0.003 0.000 1.229 88 D CA 0.176 54.178 54.000 0.003 0.000 0.895 88 D CB 1.496 42.297 40.800 0.001 0.000 1.046 88 D HN 0.426 nan 8.370 nan 0.000 0.498 89 T N 0.038 114.591 114.554 -0.001 0.000 3.035 89 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 89 T C 1.780 176.476 174.700 -0.008 0.000 1.109 89 T CA 0.564 62.661 62.100 -0.004 0.000 1.119 89 T CB 0.118 68.987 68.868 0.003 0.000 0.900 89 T HN 0.136 nan 8.240 nan 0.000 0.503 90 S N 1.180 116.877 115.700 -0.005 0.000 2.371 90 S HA 0.172 4.642 4.470 -0.000 0.000 0.224 90 S C 1.921 176.516 174.600 -0.009 0.000 1.029 90 S CA 0.746 58.943 58.200 -0.005 0.000 0.978 90 S CB -0.359 62.840 63.200 -0.001 0.000 0.833 90 S HN 0.488 nan 8.310 nan 0.000 0.466 91 I N 1.648 122.210 120.570 -0.013 0.000 2.142 91 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 91 I C 2.082 178.170 176.117 -0.048 0.000 1.078 91 I CA 1.215 62.501 61.300 -0.022 0.000 1.343 91 I CB -0.572 37.415 38.000 -0.022 0.000 1.046 91 I HN 0.246 nan 8.210 nan 0.000 0.405 92 L N 0.422 121.606 121.223 -0.064 0.000 1.989 92 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 92 L C 2.825 179.642 176.870 -0.088 0.000 1.071 92 L CA 2.208 56.976 54.840 -0.119 0.000 0.749 92 L CB -1.373 40.619 42.059 -0.112 0.000 0.890 92 L HN 0.422 nan 8.230 nan 0.000 0.431 93 T N -2.734 111.797 114.554 -0.038 0.000 2.951 93 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 93 T C 1.882 176.578 174.700 -0.007 0.000 1.073 93 T CA 0.742 62.835 62.100 -0.012 0.000 1.134 93 T CB -0.177 68.692 68.868 0.002 0.000 0.884 93 T HN 0.310 nan 8.240 nan 0.000 0.479 94 A N 1.881 124.697 122.820 -0.007 0.000 1.872 94 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 94 A C 2.345 179.947 177.584 0.030 0.000 1.187 94 A CA 1.085 53.127 52.037 0.008 0.000 0.614 94 A CB -0.773 18.238 19.000 0.017 0.000 0.826 94 A HN 0.545 nan 8.150 nan 0.000 0.442 95 I N 0.021 120.610 120.570 0.030 0.000 2.335 95 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 95 I C 2.637 178.780 176.117 0.044 0.000 1.129 95 I CA 0.926 62.271 61.300 0.075 0.000 1.402 95 I CB -0.708 37.275 38.000 -0.030 0.000 1.069 95 I HN 0.412 nan 8.210 nan 0.000 0.424 96 G N 1.239 110.034 108.800 -0.007 0.000 2.545 96 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 96 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 96 G C 1.390 176.311 174.900 0.035 0.000 1.218 96 G CA 1.233 46.352 45.100 0.032 0.000 0.787 96 G HN 0.310 nan 8.290 nan 0.000 0.571 97 N N 1.041 119.746 118.700 0.008 0.000 2.142 97 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 97 N C 1.795 177.260 175.510 -0.076 0.000 1.023 97 N CA 1.360 54.396 53.050 -0.022 0.000 0.852 97 N CB -0.245 38.225 38.487 -0.027 0.000 0.998 97 N HN 0.225 nan 8.380 nan 0.000 0.424 98 D N -1.191 119.143 120.400 -0.109 0.000 2.149 98 D HA -0.055 4.584 4.640 -0.000 0.000 0.201 98 D C 0.767 176.722 176.300 -0.576 0.000 0.972 98 D CA 1.182 54.974 54.000 -0.347 0.000 0.835 98 D CB -0.018 40.569 40.800 -0.356 0.000 0.966 98 D HN 0.422 nan 8.370 nan 0.000 0.476 99 Y N -0.952 119.336 120.300 -0.019 0.000 2.540 99 Y HA 0.419 4.969 4.550 -0.000 0.000 0.257 99 Y C 0.893 176.786 175.900 -0.011 0.000 1.090 99 Y CA 0.012 58.101 58.100 -0.018 0.000 1.242 99 Y CB 1.373 39.816 38.460 -0.029 0.000 1.325 99 Y HN -0.037 nan 8.280 nan 0.000 0.544 100 G N 0.016 108.878 108.800 0.103 0.000 2.784 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.686 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.686 100 G C -0.241 174.717 174.900 0.097 0.000 1.156 100 G CA -0.439 44.717 45.100 0.094 0.000 0.757 100 G HN 0.235 nan 8.290 nan 0.000 0.642 101 Y N 0.202 120.488 120.300 -0.023 0.000 2.483 101 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 101 Y C 2.393 178.250 175.900 -0.073 0.000 1.143 101 Y CA 2.394 60.459 58.100 -0.058 0.000 1.289 101 Y CB 0.292 38.724 38.460 -0.047 0.000 0.983 101 Y HN 0.768 nan 8.280 nan 0.000 0.556 102 E N -0.230 120.038 120.200 0.113 0.000 2.427 102 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 102 E C 1.411 177.989 176.600 -0.037 0.000 1.028 102 E CA 0.432 56.868 56.400 0.060 0.000 0.864 102 E CB 0.186 29.936 29.700 0.083 0.000 0.813 102 E HN 0.257 nan 8.360 nan 0.000 0.514 103 K N 0.382 120.740 120.400 -0.071 0.000 2.393 103 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 103 K C 1.912 178.385 176.600 -0.212 0.000 1.026 103 K CA -0.127 56.102 56.287 -0.098 0.000 1.064 103 K CB 0.071 32.543 32.500 -0.046 0.000 0.833 103 K HN 0.259 nan 8.250 nan 0.000 0.521 104 L N 0.020 121.006 121.223 -0.396 0.000 2.058 104 L HA -0.292 4.047 4.340 -0.000 0.000 0.226 104 L C 1.777 178.282 176.870 -0.607 0.000 1.089 104 L CA 2.184 56.616 54.840 -0.681 0.000 0.799 104 L CB -0.270 41.036 42.059 -1.255 0.000 0.900 104 L HN 0.157 nan 8.230 nan 0.000 0.442 105 F N -2.014 117.846 119.950 -0.150 0.000 2.559 105 F HA -0.047 4.480 4.527 -0.000 0.000 0.286 105 F C 2.698 178.422 175.800 -0.127 0.000 1.108 105 F CA 0.453 58.370 58.000 -0.139 0.000 1.436 105 F CB -0.297 38.609 39.000 -0.158 0.000 1.130 105 F HN 0.077 nan 8.300 nan 0.000 0.584 106 S N 0.951 116.671 115.700 0.033 0.000 2.383 106 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 106 S C 2.008 176.578 174.600 -0.051 0.000 1.030 106 S CA 1.291 59.483 58.200 -0.014 0.000 1.002 106 S CB -0.615 62.571 63.200 -0.023 0.000 0.829 106 S HN 0.374 nan 8.310 nan 0.000 0.467 107 R N 1.155 121.600 120.500 -0.091 0.000 2.075 107 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 107 R C 2.702 178.949 176.300 -0.088 0.000 1.126 107 R CA 1.516 57.537 56.100 -0.132 0.000 0.963 107 R CB -0.313 29.863 30.300 -0.207 0.000 0.858 107 R HN 0.590 nan 8.270 nan 0.000 0.435 108 Q N -0.326 119.442 119.800 -0.053 0.000 2.084 108 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 108 Q C 2.153 178.142 176.000 -0.018 0.000 0.978 108 Q CA 1.713 57.502 55.803 -0.022 0.000 0.844 108 Q CB -0.001 28.749 28.738 0.021 0.000 0.898 108 Q HN 0.211 nan 8.270 nan 0.000 0.426 109 V N 1.419 121.325 119.914 -0.013 0.000 2.295 109 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 109 V C 2.467 178.545 176.094 -0.027 0.000 1.049 109 V CA 1.994 64.282 62.300 -0.021 0.000 1.024 109 V CB -0.717 31.092 31.823 -0.022 0.000 0.648 109 V HN 0.444 nan 8.190 nan 0.000 0.447 110 Q N 0.439 120.217 119.800 -0.037 0.000 2.050 110 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 110 Q C 2.244 178.220 176.000 -0.040 0.000 0.980 110 Q CA 2.463 58.240 55.803 -0.042 0.000 0.840 110 Q CB -0.320 28.381 28.738 -0.062 0.000 0.898 110 Q HN 0.586 nan 8.270 nan 0.000 0.424 111 A N 0.556 123.348 122.820 -0.047 0.000 1.902 111 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 111 A C 2.137 179.706 177.584 -0.025 0.000 1.181 111 A CA 1.396 53.410 52.037 -0.038 0.000 0.623 111 A CB -0.363 18.611 19.000 -0.043 0.000 0.818 111 A HN 0.424 nan 8.150 nan 0.000 0.443 112 L N -1.561 119.648 121.223 -0.023 0.000 2.537 112 L HA 0.224 4.564 4.340 -0.000 0.000 0.224 112 L C 1.553 178.414 176.870 -0.016 0.000 1.065 112 L CA 0.048 54.878 54.840 -0.017 0.000 0.860 112 L CB -0.233 41.816 42.059 -0.016 0.000 1.086 112 L HN 0.398 nan 8.230 nan 0.000 0.482 113 G N 0.562 109.351 108.800 -0.017 0.000 2.483 113 G HA2 0.233 4.193 3.960 -0.000 0.000 0.248 113 G HA3 0.233 4.193 3.960 -0.000 0.000 0.248 113 G C -0.528 174.366 174.900 -0.010 0.000 1.248 113 G CA -0.210 44.881 45.100 -0.015 0.000 0.838 113 G HN 0.088 nan 8.290 nan 0.000 0.566 114 N N -0.024 118.672 118.700 -0.007 0.000 2.265 114 N HA 0.177 4.917 4.740 -0.000 0.000 0.300 114 N C -0.416 175.093 175.510 -0.002 0.000 1.148 114 N CA -0.710 52.337 53.050 -0.004 0.000 0.772 114 N CB 2.309 40.794 38.487 -0.002 0.000 1.434 114 N HN 0.752 nan 8.380 nan 0.000 0.481 115 E N 0.019 120.218 120.200 -0.001 0.000 2.608 115 E HA 0.075 4.425 4.350 -0.000 0.000 0.259 115 E C 0.815 177.416 176.600 0.001 0.000 0.951 115 E CA 1.209 57.610 56.400 0.000 0.000 0.945 115 E CB 0.007 29.707 29.700 0.000 0.000 0.916 115 E HN 0.796 nan 8.360 nan 0.000 0.477 116 G N 3.832 112.633 108.800 0.001 0.000 2.241 116 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 116 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 116 G C 0.023 174.924 174.900 0.002 0.000 0.998 116 G CA 0.170 45.271 45.100 0.002 0.000 0.621 116 G HN 0.657 nan 8.290 nan 0.000 0.519 117 D N -0.144 120.256 120.400 -0.000 0.000 2.369 117 D HA 0.513 5.153 4.640 -0.000 0.000 0.241 117 D C 0.607 176.905 176.300 -0.004 0.000 1.271 117 D CA 0.221 54.218 54.000 -0.004 0.000 0.942 117 D CB 1.278 42.072 40.800 -0.010 0.000 1.129 117 D HN 0.272 nan 8.370 nan 0.000 0.476 118 V N 0.953 120.859 119.914 -0.013 0.000 2.604 118 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 118 V C -0.569 175.510 176.094 -0.025 0.000 1.043 118 V CA -0.902 61.391 62.300 -0.011 0.000 0.888 118 V CB 1.915 33.730 31.823 -0.014 0.000 0.995 118 V HN 0.276 nan 8.190 nan 0.000 0.429 119 L N 6.055 127.281 121.223 0.004 0.000 2.305 119 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 119 L C -0.663 176.220 176.870 0.021 0.000 1.013 119 L CA 0.160 54.992 54.840 -0.013 0.000 0.819 119 L CB 1.099 43.161 42.059 0.005 0.000 1.227 119 L HN 0.544 nan 8.230 nan 0.000 0.417 120 I N 5.124 125.651 120.570 -0.072 0.000 2.312 120 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 120 I C 0.551 176.542 176.117 -0.209 0.000 1.008 120 I CA -0.384 60.850 61.300 -0.110 0.000 1.226 120 I CB 1.395 39.260 38.000 -0.226 0.000 1.371 120 I HN 0.790 nan 8.210 nan 0.000 0.468 121 G N 5.813 114.540 108.800 -0.122 0.000 2.530 121 G HA2 0.595 4.555 3.960 -0.000 0.000 0.316 121 G HA3 0.595 4.555 3.960 -0.000 0.000 0.316 121 G C -1.471 173.341 174.900 -0.146 0.000 1.298 121 G CA -0.320 44.638 45.100 -0.237 0.000 0.948 121 G HN 0.401 nan 8.290 nan 0.000 0.486 122 Y N 0.899 121.119 120.300 -0.133 0.000 2.342 122 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 122 Y C 0.658 176.576 175.900 0.031 0.000 1.067 122 Y CA -0.497 57.568 58.100 -0.058 0.000 1.128 122 Y CB 2.594 40.969 38.460 -0.142 0.000 1.200 122 Y HN 0.510 nan 8.280 nan 0.000 0.464 123 S N 0.747 116.613 115.700 0.275 0.000 2.652 123 S HA 0.161 4.631 4.470 -0.000 0.000 0.273 123 S C 0.470 175.230 174.600 0.266 0.000 1.172 123 S CA -0.244 58.097 58.200 0.236 0.000 1.009 123 S CB 0.620 63.934 63.200 0.189 0.000 1.094 123 S HN 0.831 nan 8.310 nan 0.000 0.471 124 T N 1.195 115.891 114.554 0.237 0.000 2.985 124 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 124 T C 1.917 176.690 174.700 0.122 0.000 1.076 124 T CA 1.452 63.663 62.100 0.184 0.000 1.135 124 T CB -0.391 68.543 68.868 0.110 0.000 0.890 124 T HN 0.721 nan 8.240 nan 0.000 0.480 125 S N 0.695 116.465 115.700 0.115 0.000 2.446 125 S HA 0.371 4.841 4.470 -0.000 0.000 0.225 125 S C 2.157 176.811 174.600 0.090 0.000 1.016 125 S CA 0.793 59.045 58.200 0.088 0.000 0.943 125 S CB -0.806 62.442 63.200 0.081 0.000 0.786 125 S HN 1.271 nan 8.310 nan 0.000 0.508 126 G N 1.298 110.166 108.800 0.113 0.000 2.179 126 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.260 126 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.260 126 G C 0.763 175.725 174.900 0.102 0.000 0.977 126 G CA 0.593 45.756 45.100 0.106 0.000 0.641 126 G HN 0.580 nan 8.290 nan 0.000 0.533 127 K N 0.060 120.520 120.400 0.100 0.000 2.412 127 K HA 0.271 4.591 4.320 -0.000 0.000 0.202 127 K C 0.914 177.577 176.600 0.105 0.000 1.102 127 K CA 0.306 56.648 56.287 0.092 0.000 1.027 127 K CB 0.685 33.228 32.500 0.072 0.000 0.931 127 K HN 0.206 nan 8.250 nan 0.000 0.557 128 S N 3.719 119.492 115.700 0.122 0.000 3.106 128 S HA -0.019 4.451 4.470 -0.000 0.000 0.363 128 S C -1.861 172.820 174.600 0.136 0.000 1.191 128 S CA -0.579 57.703 58.200 0.135 0.000 1.191 128 S CB 0.269 63.561 63.200 0.152 0.000 0.884 128 S HN 0.083 nan 8.310 nan 0.000 0.526 129 P HA -0.153 nan 4.420 nan 0.000 0.215 129 P C 1.339 178.709 177.300 0.117 0.000 1.153 129 P CA 1.055 64.224 63.100 0.115 0.000 0.853 129 P CB 0.014 31.779 31.700 0.107 0.000 0.788 130 N N -0.676 118.112 118.700 0.145 0.000 2.396 130 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 130 N C 1.438 177.057 175.510 0.182 0.000 1.028 130 N CA 1.240 54.372 53.050 0.136 0.000 0.893 130 N CB -1.259 37.266 38.487 0.063 0.000 0.967 130 N HN 0.092 nan 8.380 nan 0.000 0.440 131 I N 0.935 121.583 120.570 0.131 0.000 2.233 131 I HA -0.068 4.102 4.170 -0.000 0.000 0.243 131 I C 2.263 178.305 176.117 -0.125 0.000 1.093 131 I CA 0.572 61.833 61.300 -0.065 0.000 1.380 131 I CB -0.943 37.031 38.000 -0.044 0.000 1.067 131 I HN 0.129 nan 8.210 nan 0.000 0.413 132 L N 0.880 122.156 121.223 0.089 0.000 2.012 132 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 132 L C 2.845 179.794 176.870 0.132 0.000 1.073 132 L CA 1.505 56.466 54.840 0.202 0.000 0.748 132 L CB -0.918 41.245 42.059 0.173 0.000 0.891 132 L HN 0.175 nan 8.230 nan 0.000 0.431 133 A N 0.223 123.088 122.820 0.074 0.000 1.940 133 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 133 A C 2.574 180.171 177.584 0.022 0.000 1.176 133 A CA 1.772 53.840 52.037 0.053 0.000 0.631 133 A CB -0.666 18.360 19.000 0.043 0.000 0.814 133 A HN 0.418 nan 8.150 nan 0.000 0.446 134 A N -0.862 121.935 122.820 -0.039 0.000 1.908 134 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 134 A C 1.906 179.428 177.584 -0.103 0.000 1.181 134 A CA 1.674 53.644 52.037 -0.112 0.000 0.627 134 A CB -0.778 18.088 19.000 -0.224 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.445 135 F N 0.014 119.971 119.950 0.010 0.000 2.134 135 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 135 F C 2.531 178.330 175.800 -0.002 0.000 1.097 135 F CA 1.501 59.497 58.000 -0.005 0.000 1.264 135 F CB -0.658 38.337 39.000 -0.008 0.000 1.001 135 F HN 0.141 nan 8.300 nan 0.000 0.479 136 R N -0.062 120.547 120.500 0.183 0.000 2.080 136 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 136 R C 2.116 178.455 176.300 0.065 0.000 1.137 136 R CA 1.771 57.932 56.100 0.102 0.000 0.943 136 R CB -0.604 29.741 30.300 0.075 0.000 0.846 136 R HN 0.175 nan 8.270 nan 0.000 0.431 137 E N 0.825 121.053 120.200 0.045 0.000 2.038 137 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 137 E C 1.869 178.486 176.600 0.027 0.000 1.000 137 E CA 1.764 58.177 56.400 0.021 0.000 0.803 137 E CB -0.249 29.451 29.700 0.001 0.000 0.750 137 E HN 0.337 nan 8.360 nan 0.000 0.448 138 A N 1.009 123.854 122.820 0.041 0.000 1.873 138 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 138 A C 2.226 179.839 177.584 0.048 0.000 1.193 138 A CA 2.334 54.399 52.037 0.046 0.000 0.629 138 A CB -0.787 18.261 19.000 0.079 0.000 0.826 138 A HN 0.311 nan 8.150 nan 0.000 0.447 139 K N -0.433 120.006 120.400 0.066 0.000 2.097 139 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 139 K C 2.009 178.624 176.600 0.025 0.000 1.049 139 K CA 1.233 57.546 56.287 0.042 0.000 0.933 139 K CB -0.328 32.197 32.500 0.041 0.000 0.717 139 K HN 0.369 nan 8.250 nan 0.000 0.442 140 A N 1.080 123.915 122.820 0.025 0.000 2.067 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 140 A C 1.538 179.128 177.584 0.009 0.000 1.158 140 A CA 1.233 53.279 52.037 0.015 0.000 0.661 140 A CB -0.155 18.853 19.000 0.014 0.000 0.801 140 A HN 0.302 nan 8.150 nan 0.000 0.452 141 K N -1.374 119.032 120.400 0.010 0.000 2.404 141 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 141 K C 0.876 177.479 176.600 0.005 0.000 1.023 141 K CA 0.427 56.717 56.287 0.005 0.000 1.094 141 K CB 0.087 32.588 32.500 0.002 0.000 0.841 141 K HN 0.593 nan 8.250 nan 0.000 0.523 142 G N 1.945 110.749 108.800 0.008 0.000 2.137 142 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 142 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 142 G C 0.006 174.910 174.900 0.007 0.000 1.002 142 G CA 0.010 45.113 45.100 0.006 0.000 0.702 142 G HN 0.141 nan 8.290 nan 0.000 0.515 143 M N 0.657 120.264 119.600 0.012 0.000 2.342 143 M HA 0.425 4.905 4.480 -0.000 0.000 0.332 143 M C 0.720 177.031 176.300 0.019 0.000 1.166 143 M CA -0.273 55.035 55.300 0.014 0.000 1.086 143 M CB 1.141 33.751 32.600 0.016 0.000 1.541 143 M HN 0.073 nan 8.290 nan 0.000 0.462 144 T N 1.226 115.789 114.554 0.014 0.000 2.869 144 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 144 T C -0.668 174.051 174.700 0.032 0.000 0.987 144 T CA -0.326 61.780 62.100 0.010 0.000 1.109 144 T CB 0.052 68.921 68.868 0.002 0.000 0.932 144 T HN 0.639 nan 8.240 nan 0.000 0.518 145 C N 4.074 123.385 119.300 0.019 0.000 2.264 145 C HA 0.623 5.083 4.460 -0.000 0.000 0.324 145 C C 0.159 175.124 174.990 -0.042 0.000 1.267 145 C CA -0.845 58.205 59.018 0.053 0.000 1.618 145 C CB -0.197 27.541 27.740 -0.004 0.000 2.278 145 C HN 0.650 nan 8.230 nan 0.000 0.499 146 V N 3.523 123.471 119.914 0.058 0.000 2.409 146 V HA 0.786 4.906 4.120 -0.000 0.000 0.291 146 V C 0.584 176.725 176.094 0.079 0.000 1.020 146 V CA -0.009 62.295 62.300 0.007 0.000 0.848 146 V CB 1.702 33.552 31.823 0.044 0.000 0.990 146 V HN 1.051 nan 8.190 nan 0.000 0.430 147 G N 3.061 111.823 108.800 -0.064 0.000 2.420 147 G HA2 0.729 4.689 3.960 -0.000 0.000 0.331 147 G HA3 0.729 4.689 3.960 -0.000 0.000 0.331 147 G C -1.435 173.440 174.900 -0.041 0.000 1.168 147 G CA -0.442 44.673 45.100 0.026 0.000 0.936 147 G HN 0.460 nan 8.290 nan 0.000 0.479 148 F N 0.676 120.435 119.950 -0.319 0.000 2.460 148 F HA 0.585 5.112 4.527 -0.000 0.000 0.341 148 F C 0.618 176.316 175.800 -0.171 0.000 1.130 148 F CA -0.425 57.300 58.000 -0.458 0.000 0.962 148 F CB 2.904 41.260 39.000 -1.073 0.000 1.171 148 F HN 0.598 nan 8.300 nan 0.000 0.436 149 T N 1.467 116.173 114.554 0.252 0.000 2.654 149 T HA 0.703 5.053 4.350 -0.000 0.000 0.289 149 T C 0.176 175.061 174.700 0.309 0.000 1.062 149 T CA -0.181 62.122 62.100 0.340 0.000 1.041 149 T CB 1.241 70.204 68.868 0.159 0.000 1.417 149 T HN 0.621 nan 8.240 nan 0.000 0.510 150 G N 0.731 109.624 108.800 0.155 0.000 2.630 150 G HA2 0.315 4.274 3.960 -0.000 0.000 0.223 150 G HA3 0.315 4.274 3.960 -0.000 0.000 0.223 150 G C 0.488 175.414 174.900 0.043 0.000 1.434 150 G CA 0.167 45.306 45.100 0.065 0.000 1.057 150 G HN 0.753 nan 8.290 nan 0.000 0.570 151 N N -1.140 117.573 118.700 0.022 0.000 2.236 151 N HA -0.000 4.740 4.740 -0.000 0.000 0.196 151 N C 1.299 176.816 175.510 0.013 0.000 1.114 151 N CA -0.111 52.946 53.050 0.012 0.000 0.859 151 N CB 0.173 38.662 38.487 0.004 0.000 0.982 151 N HN 0.413 nan 8.380 nan 0.000 0.493 152 R N 0.656 121.169 120.500 0.022 0.000 2.325 152 R HA 0.237 4.577 4.340 -0.000 0.000 0.214 152 R C 0.835 177.148 176.300 0.020 0.000 0.961 152 R CA 0.443 56.556 56.100 0.022 0.000 1.086 152 R CB -0.694 29.624 30.300 0.029 0.000 1.037 152 R HN 0.302 nan 8.270 nan 0.000 0.493 153 G N 0.615 109.425 108.800 0.015 0.000 2.601 153 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.261 153 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.261 153 G C 0.239 175.148 174.900 0.016 0.000 1.289 153 G CA -0.189 44.916 45.100 0.009 0.000 0.920 153 G HN 0.742 nan 8.290 nan 0.000 0.571 154 G N -2.555 106.252 108.800 0.011 0.000 2.318 154 G HA2 0.248 4.208 3.960 -0.000 0.000 0.367 154 G HA3 0.248 4.208 3.960 -0.000 0.000 0.367 154 G C 0.445 175.350 174.900 0.009 0.000 1.260 154 G CA 0.692 45.803 45.100 0.018 0.000 1.055 154 G HN 1.174 nan 8.290 nan 0.000 0.484 155 E N -0.473 119.738 120.200 0.019 0.000 2.338 155 E HA 0.005 4.355 4.350 -0.000 0.000 0.197 155 E C 2.592 179.182 176.600 -0.018 0.000 1.007 155 E CA 0.881 57.288 56.400 0.011 0.000 0.849 155 E CB -0.150 29.571 29.700 0.036 0.000 0.774 155 E HN 0.491 nan 8.360 nan 0.000 0.506 156 M N -0.246 119.338 119.600 -0.027 0.000 2.296 156 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 156 M C 2.017 178.223 176.300 -0.157 0.000 1.064 156 M CA 1.270 56.507 55.300 -0.105 0.000 1.109 156 M CB -0.048 32.509 32.600 -0.071 0.000 1.396 156 M HN -0.002 nan 8.290 nan 0.000 0.430 157 R N 0.237 120.678 120.500 -0.098 0.000 2.075 157 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 157 R C 1.904 178.143 176.300 -0.101 0.000 1.126 157 R CA 1.423 57.464 56.100 -0.098 0.000 0.963 157 R CB -0.422 29.839 30.300 -0.064 0.000 0.858 157 R HN 0.524 nan 8.270 nan 0.000 0.435 158 E N 1.048 121.199 120.200 -0.080 0.000 2.028 158 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 158 E C 2.119 178.661 176.600 -0.095 0.000 0.988 158 E CA 0.974 57.333 56.400 -0.069 0.000 0.799 158 E CB -0.141 29.535 29.700 -0.041 0.000 0.755 158 E HN 0.256 nan 8.360 nan 0.000 0.447 159 L N 0.780 121.930 121.223 -0.123 0.000 2.093 159 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 159 L C 1.088 177.790 176.870 -0.280 0.000 1.085 159 L CA 0.163 54.910 54.840 -0.155 0.000 0.755 159 L CB -0.193 41.791 42.059 -0.124 0.000 0.904 159 L HN 0.186 nan 8.230 nan 0.000 0.435 160 C N 0.521 119.588 119.300 -0.387 0.000 2.463 160 C HA 0.083 4.543 4.460 -0.000 0.000 0.380 160 C C 1.657 176.511 174.990 -0.225 0.000 1.264 160 C CA -1.035 57.728 59.018 -0.425 0.000 2.161 160 C CB 0.929 28.361 27.740 -0.513 0.000 2.515 160 C HN 0.401 nan 8.230 nan 0.000 0.565 161 D N 0.877 121.175 120.400 -0.171 0.000 2.194 161 D HA 0.047 4.687 4.640 -0.000 0.000 0.204 161 D C 0.050 176.284 176.300 -0.109 0.000 0.964 161 D CA 1.311 55.245 54.000 -0.109 0.000 0.846 161 D CB 0.302 41.058 40.800 -0.073 0.000 0.962 161 D HN 0.469 nan 8.370 nan 0.000 0.490 162 L N 0.740 121.883 121.223 -0.133 0.000 2.464 162 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 162 L C -1.320 175.446 176.870 -0.172 0.000 0.965 162 L CA -0.809 53.953 54.840 -0.130 0.000 0.833 162 L CB 2.901 44.900 42.059 -0.102 0.000 1.296 162 L HN -0.187 nan 8.230 nan 0.000 0.405 163 L N 4.250 125.368 121.223 -0.175 0.000 2.409 163 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 163 L C -1.482 175.258 176.870 -0.216 0.000 0.980 163 L CA -0.091 54.631 54.840 -0.197 0.000 0.826 163 L CB 1.873 43.835 42.059 -0.162 0.000 1.268 163 L HN 0.438 nan 8.230 nan 0.000 0.407 164 L N 4.840 125.876 121.223 -0.313 0.000 2.287 164 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 164 L C -0.398 176.361 176.870 -0.185 0.000 1.022 164 L CA -0.385 54.255 54.840 -0.335 0.000 0.814 164 L CB 1.445 43.107 42.059 -0.663 0.000 1.217 164 L HN 0.586 nan 8.230 nan 0.000 0.420 165 E N 3.407 123.549 120.200 -0.098 0.000 2.102 165 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 165 E C -0.874 175.725 176.600 -0.001 0.000 0.894 165 E CA -0.641 55.746 56.400 -0.021 0.000 0.746 165 E CB 2.186 31.870 29.700 -0.027 0.000 1.129 165 E HN 0.245 nan 8.360 nan 0.000 0.416 166 V N 5.321 125.260 119.914 0.042 0.000 2.521 166 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 166 V C -1.617 174.476 176.094 -0.002 0.000 1.034 166 V CA -1.195 61.115 62.300 0.017 0.000 1.045 166 V CB 0.439 32.258 31.823 -0.007 0.000 0.974 166 V HN 0.607 nan 8.190 nan 0.000 0.480 167 P HA 0.115 nan 4.420 nan 0.000 0.231 167 P C -0.235 177.057 177.300 -0.012 0.000 1.756 167 P CA 0.553 63.647 63.100 -0.009 0.000 0.990 167 P CB 0.389 32.083 31.700 -0.010 0.000 1.973 168 S N 0.037 115.729 115.700 -0.013 0.000 2.588 168 S HA 0.659 5.129 4.470 -0.000 0.000 0.269 168 S C 0.045 174.640 174.600 -0.010 0.000 1.157 168 S CA -0.102 58.089 58.200 -0.016 0.000 0.824 168 S CB 1.155 64.338 63.200 -0.028 0.000 1.126 168 S HN 0.063 nan 8.310 nan 0.000 0.464 169 A N 1.120 123.937 122.820 -0.005 0.000 2.419 169 A HA 0.394 4.714 4.320 -0.000 0.000 0.233 169 A C -0.046 177.541 177.584 0.004 0.000 1.217 169 A CA 0.092 52.131 52.037 0.004 0.000 0.944 169 A CB -0.052 18.952 19.000 0.008 0.000 1.025 169 A HN 0.659 nan 8.150 nan 0.000 0.524 170 D N 0.707 121.104 120.400 -0.004 0.000 2.347 170 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 170 D C 1.667 177.961 176.300 -0.010 0.000 1.149 170 D CA 0.755 54.755 54.000 -0.000 0.000 0.850 170 D CB 1.347 42.146 40.800 -0.001 0.000 1.061 170 D HN 0.236 nan 8.370 nan 0.000 0.487 171 T N 1.744 116.299 114.554 0.001 0.000 2.653 171 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 171 T C -0.959 173.729 174.700 -0.021 0.000 1.035 171 T CA 0.972 63.069 62.100 -0.004 0.000 1.154 171 T CB -1.216 67.664 68.868 0.020 0.000 0.862 171 T HN 0.307 nan 8.240 nan 0.000 0.441 172 P HA -0.074 nan 4.420 nan 0.000 0.215 172 P C 1.647 178.926 177.300 -0.035 0.000 1.157 172 P CA 1.280 64.374 63.100 -0.010 0.000 0.874 172 P CB -0.073 31.632 31.700 0.009 0.000 0.790 173 K N -0.585 119.791 120.400 -0.039 0.000 2.097 173 K HA -0.001 4.318 4.320 -0.000 0.000 0.205 173 K C 2.187 178.735 176.600 -0.086 0.000 1.050 173 K CA 1.022 57.278 56.287 -0.051 0.000 0.938 173 K CB -1.042 31.434 32.500 -0.041 0.000 0.718 173 K HN 0.268 nan 8.250 nan 0.000 0.442 174 I N 1.418 121.918 120.570 -0.118 0.000 2.226 174 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 174 I C 2.431 178.300 176.117 -0.412 0.000 1.100 174 I CA 1.301 62.454 61.300 -0.245 0.000 1.374 174 I CB -0.282 37.589 38.000 -0.215 0.000 1.057 174 I HN 0.216 nan 8.210 nan 0.000 0.413 175 Q N 0.630 120.294 119.800 -0.226 0.000 2.079 175 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 175 Q C 2.095 178.050 176.000 -0.074 0.000 0.974 175 Q CA 1.487 57.209 55.803 -0.136 0.000 0.840 175 Q CB -0.139 28.572 28.738 -0.046 0.000 0.898 175 Q HN 0.521 nan 8.270 nan 0.000 0.430 176 E N 0.156 120.317 120.200 -0.065 0.000 2.118 176 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 176 E C 2.036 178.627 176.600 -0.015 0.000 0.992 176 E CA 1.025 57.404 56.400 -0.035 0.000 0.804 176 E CB -0.269 29.415 29.700 -0.026 0.000 0.741 176 E HN 0.491 nan 8.360 nan 0.000 0.458 177 G N 0.186 108.967 108.800 -0.033 0.000 2.418 177 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 177 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 177 G C 1.091 176.089 174.900 0.163 0.000 1.158 177 G CA 0.979 46.096 45.100 0.027 0.000 0.771 177 G HN 0.351 nan 8.290 nan 0.000 0.545 178 H N -0.826 118.325 119.070 0.134 0.000 2.353 178 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 178 H C 2.488 177.884 175.328 0.113 0.000 1.090 178 H CA 0.758 56.970 56.048 0.274 0.000 1.327 178 H CB 0.063 30.020 29.762 0.325 0.000 1.383 178 H HN 0.269 nan 8.280 nan 0.000 0.508 179 L N 0.682 121.936 121.223 0.052 0.000 2.012 179 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 179 L C 2.268 178.967 176.870 -0.284 0.000 1.073 179 L CA 1.214 55.899 54.840 -0.259 0.000 0.748 179 L CB -0.561 41.308 42.059 -0.317 0.000 0.891 179 L HN 0.058 nan 8.230 nan 0.000 0.431 180 V N -0.400 119.480 119.914 -0.056 0.000 2.295 180 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 180 V C 2.521 178.677 176.094 0.103 0.000 1.049 180 V CA 2.057 64.385 62.300 0.047 0.000 1.024 180 V CB -0.512 31.357 31.823 0.078 0.000 0.648 180 V HN 0.439 nan 8.190 nan 0.000 0.447 181 L N 0.011 121.322 121.223 0.145 0.000 2.156 181 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 181 L C 2.595 179.604 176.870 0.232 0.000 1.095 181 L CA 1.332 56.280 54.840 0.179 0.000 0.770 181 L CB -1.080 41.083 42.059 0.173 0.000 0.914 181 L HN 0.463 nan 8.230 nan 0.000 0.439 182 G N -0.869 108.065 108.800 0.223 0.000 2.433 182 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 182 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 182 G C 1.235 176.190 174.900 0.093 0.000 1.186 182 G CA 0.712 45.897 45.100 0.140 0.000 0.779 182 G HN 0.407 nan 8.290 nan 0.000 0.543 183 H N 0.250 119.341 119.070 0.035 0.000 2.289 183 H HA -0.104 4.452 4.556 -0.000 0.000 0.294 183 H C 2.677 177.883 175.328 -0.203 0.000 1.095 183 H CA 1.244 57.261 56.048 -0.052 0.000 1.256 183 H CB -0.079 29.799 29.762 0.193 0.000 1.359 183 H HN 0.283 nan 8.280 nan 0.000 0.487 184 I N 0.129 120.773 120.570 0.123 0.000 2.151 184 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 184 I C 2.394 178.502 176.117 -0.015 0.000 1.080 184 I CA 0.966 62.299 61.300 0.056 0.000 1.339 184 I CB -0.307 37.745 38.000 0.086 0.000 1.039 184 I HN 0.121 nan 8.210 nan 0.000 0.409 185 V N 0.450 120.383 119.914 0.031 0.000 2.332 185 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 185 V C 2.626 178.693 176.094 -0.044 0.000 1.055 185 V CA 1.989 64.319 62.300 0.051 0.000 1.038 185 V CB -0.546 31.376 31.823 0.165 0.000 0.651 185 V HN 0.580 nan 8.190 nan 0.000 0.450 186 C N 0.318 119.511 119.300 -0.178 0.000 2.442 186 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 186 C C 2.957 177.624 174.990 -0.538 0.000 1.237 186 C CA 0.719 59.465 59.018 -0.453 0.000 1.722 186 C CB -1.775 25.584 27.740 -0.636 0.000 2.056 186 C HN 0.664 nan 8.230 nan 0.000 0.469 187 G N 0.737 109.126 108.800 -0.684 0.000 2.574 187 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 187 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 187 G C 1.535 176.441 174.900 0.011 0.000 1.173 187 G CA 1.186 46.196 45.100 -0.150 0.000 0.772 187 G HN 0.559 nan 8.290 nan 0.000 0.585 188 L N -0.078 121.133 121.223 -0.021 0.000 2.042 188 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 188 L C 3.056 179.944 176.870 0.031 0.000 1.076 188 L CA 0.737 55.598 54.840 0.035 0.000 0.749 188 L CB -0.529 41.541 42.059 0.019 0.000 0.893 188 L HN 0.145 nan 8.230 nan 0.000 0.432 189 V N -0.277 119.600 119.914 -0.060 0.000 2.307 189 V HA -0.279 3.840 4.120 -0.000 0.000 0.245 189 V C 2.453 178.473 176.094 -0.123 0.000 1.045 189 V CA 1.909 64.148 62.300 -0.103 0.000 1.024 189 V CB -0.446 31.271 31.823 -0.177 0.000 0.651 189 V HN 0.495 nan 8.190 nan 0.000 0.449 190 E N -0.399 119.712 120.200 -0.148 0.000 2.070 190 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 190 E C 2.328 179.035 176.600 0.178 0.000 1.004 190 E CA 1.887 58.263 56.400 -0.039 0.000 0.805 190 E CB -0.276 29.363 29.700 -0.101 0.000 0.744 190 E HN 0.742 nan 8.360 nan 0.000 0.451 191 H N -0.368 118.801 119.070 0.165 0.000 2.357 191 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 191 H C 2.282 177.689 175.328 0.131 0.000 1.082 191 H CA 1.640 57.845 56.048 0.261 0.000 1.342 191 H CB -0.079 29.806 29.762 0.204 0.000 1.389 191 H HN 0.200 nan 8.280 nan 0.000 0.511 192 S N -0.075 115.687 115.700 0.102 0.000 2.383 192 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 192 S C 2.288 176.819 174.600 -0.115 0.000 1.030 192 S CA 1.312 59.515 58.200 0.004 0.000 1.002 192 S CB -0.244 62.966 63.200 0.017 0.000 0.829 192 S HN 0.444 nan 8.310 nan 0.000 0.467 193 I N -1.109 119.340 120.570 -0.201 0.000 2.585 193 I HA 0.103 4.273 4.170 -0.000 0.000 0.254 193 I C 0.959 176.790 176.117 -0.476 0.000 1.129 193 I CA 0.918 61.955 61.300 -0.439 0.000 1.455 193 I CB -0.005 37.552 38.000 -0.739 0.000 1.111 193 I HN 0.285 nan 8.210 nan 0.000 0.433 194 F N 0.300 120.281 119.950 0.052 0.000 2.729 194 F HA 0.347 4.874 4.527 -0.000 0.000 0.315 194 F C 1.500 177.365 175.800 0.109 0.000 1.102 194 F CA -0.625 57.450 58.000 0.125 0.000 1.204 194 F CB 0.230 39.362 39.000 0.220 0.000 1.052 194 F HN -0.109 nan 8.300 nan 0.000 0.551 195 G N 0.000 108.820 108.800 0.034 0.000 5.446 195 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 195 G CA 0.000 44.911 45.100 -0.315 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925