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_C 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 0.000 176.339 176.300 0.065 0.000 0.893 4 R CA 0.000 56.126 56.100 0.043 0.000 0.921 4 R CB 0.000 30.315 30.300 0.025 0.000 0.687 5 E N 1.612 121.844 120.200 0.054 0.000 2.072 5 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 5 E C 1.758 178.427 176.600 0.116 0.000 0.982 5 E CA 1.387 57.834 56.400 0.078 0.000 0.803 5 E CB 0.082 29.808 29.700 0.044 0.000 0.755 5 E HN 0.101 nan 8.360 nan 0.000 0.453 6 L N 0.979 122.246 121.223 0.074 0.000 2.083 6 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 6 L C 2.125 179.032 176.870 0.062 0.000 1.083 6 L CA 1.879 56.755 54.840 0.060 0.000 0.752 6 L CB -0.717 41.364 42.059 0.037 0.000 0.899 6 L HN 0.046 nan 8.230 nan 0.000 0.433 7 T N -1.475 113.121 114.554 0.070 0.000 2.708 7 T HA -0.250 4.099 4.350 -0.000 0.000 0.266 7 T C 1.648 176.394 174.700 0.076 0.000 1.037 7 T CA 1.857 63.993 62.100 0.061 0.000 1.146 7 T CB -0.546 68.359 68.868 0.061 0.000 0.865 7 T HN 0.526 nan 8.240 nan 0.000 0.435 8 Y N 1.677 121.979 120.300 0.003 0.000 2.128 8 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 8 Y C 1.982 177.884 175.900 0.004 0.000 1.154 8 Y CA 0.984 59.085 58.100 0.003 0.000 1.149 8 Y CB -0.514 37.947 38.460 0.003 0.000 0.976 8 Y HN 0.185 nan 8.280 nan 0.000 0.505 9 I N -0.132 120.447 120.570 0.015 0.000 2.099 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.239 9 I C 2.562 178.612 176.117 -0.112 0.000 1.066 9 I CA 2.157 63.419 61.300 -0.064 0.000 1.324 9 I CB -0.996 37.028 38.000 0.041 0.000 1.037 9 I HN 0.386 nan 8.210 nan 0.000 0.401 10 T N -0.927 113.594 114.554 -0.056 0.000 2.708 10 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 10 T C 1.749 176.403 174.700 -0.078 0.000 1.037 10 T CA 1.507 63.576 62.100 -0.051 0.000 1.146 10 T CB -0.637 68.218 68.868 -0.021 0.000 0.865 10 T HN 0.200 nan 8.240 nan 0.000 0.435 11 N N 1.731 120.375 118.700 -0.092 0.000 2.137 11 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 11 N C 2.220 177.639 175.510 -0.152 0.000 1.017 11 N CA 1.543 54.531 53.050 -0.103 0.000 0.859 11 N CB -0.712 37.724 38.487 -0.086 0.000 1.002 11 N HN 0.487 nan 8.380 nan 0.000 0.428 12 S N 0.792 116.336 115.700 -0.260 0.000 2.368 12 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 12 S C 2.092 176.607 174.600 -0.141 0.000 1.029 12 S CA 0.579 58.624 58.200 -0.258 0.000 0.988 12 S CB -0.100 62.851 63.200 -0.414 0.000 0.838 12 S HN 0.283 nan 8.310 nan 0.000 0.462 13 I N 1.676 122.178 120.570 -0.114 0.000 2.252 13 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 13 I C 2.705 178.792 176.117 -0.050 0.000 1.102 13 I CA 0.955 62.215 61.300 -0.065 0.000 1.385 13 I CB -0.511 37.462 38.000 -0.046 0.000 1.064 13 I HN 0.250 nan 8.210 nan 0.000 0.414 14 A N 0.658 123.446 122.820 -0.053 0.000 1.883 14 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 14 A C 2.230 179.792 177.584 -0.036 0.000 1.186 14 A CA 2.152 54.166 52.037 -0.038 0.000 0.624 14 A CB -0.586 18.393 19.000 -0.036 0.000 0.822 14 A HN 0.399 nan 8.150 nan 0.000 0.444 15 E N 0.264 120.434 120.200 -0.049 0.000 2.110 15 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 15 E C 1.949 178.528 176.600 -0.035 0.000 0.988 15 E CA 1.570 57.944 56.400 -0.042 0.000 0.804 15 E CB -0.458 29.210 29.700 -0.052 0.000 0.745 15 E HN 0.479 nan 8.360 nan 0.000 0.458 16 A N 0.520 123.317 122.820 -0.038 0.000 1.898 16 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 16 A C 2.234 179.808 177.584 -0.016 0.000 1.181 16 A CA 1.753 53.774 52.037 -0.027 0.000 0.620 16 A CB -0.800 18.184 19.000 -0.027 0.000 0.819 16 A HN 0.453 nan 8.150 nan 0.000 0.442 17 Q N -0.425 119.366 119.800 -0.016 0.000 2.152 17 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 17 Q C 2.236 178.231 176.000 -0.008 0.000 0.985 17 Q CA 2.046 57.844 55.803 -0.008 0.000 0.863 17 Q CB -0.175 28.557 28.738 -0.010 0.000 0.904 17 Q HN 0.649 nan 8.270 nan 0.000 0.422 18 R N -0.609 119.884 120.500 -0.012 0.000 2.062 18 R HA -0.081 4.258 4.340 -0.000 0.000 0.231 18 R C 2.331 178.625 176.300 -0.010 0.000 1.136 18 R CA 1.364 57.457 56.100 -0.011 0.000 0.948 18 R CB -0.258 30.034 30.300 -0.014 0.000 0.845 18 R HN 0.190 nan 8.270 nan 0.000 0.430 19 V N 1.382 121.289 119.914 -0.013 0.000 2.278 19 V HA -0.384 3.736 4.120 -0.000 0.000 0.251 19 V C 2.445 178.536 176.094 -0.005 0.000 1.062 19 V CA 1.837 64.130 62.300 -0.012 0.000 1.038 19 V CB -0.388 31.424 31.823 -0.018 0.000 0.646 19 V HN 0.374 nan 8.190 nan 0.000 0.447 20 M N -0.342 119.257 119.600 -0.001 0.000 2.080 20 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 20 M C 2.435 178.738 176.300 0.005 0.000 1.068 20 M CA 2.360 57.664 55.300 0.007 0.000 1.109 20 M CB -1.773 30.835 32.600 0.012 0.000 1.342 20 M HN 0.414 nan 8.290 nan 0.000 0.405 21 A N 0.439 123.259 122.820 0.001 0.000 1.883 21 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 21 A C 2.488 180.070 177.584 -0.002 0.000 1.186 21 A CA 2.530 54.567 52.037 0.000 0.000 0.624 21 A CB -1.056 17.943 19.000 -0.002 0.000 0.822 21 A HN 0.503 nan 8.150 nan 0.000 0.444 22 A N -0.821 121.997 122.820 -0.004 0.000 1.933 22 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 22 A C 2.270 179.850 177.584 -0.007 0.000 1.175 22 A CA 1.779 53.812 52.037 -0.006 0.000 0.628 22 A CB -0.520 18.475 19.000 -0.008 0.000 0.814 22 A HN 0.541 nan 8.150 nan 0.000 0.444 23 M N -1.348 118.249 119.600 -0.005 0.000 2.132 23 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 23 M C 2.152 178.449 176.300 -0.004 0.000 1.065 23 M CA 1.260 56.557 55.300 -0.005 0.000 1.122 23 M CB -0.407 32.194 32.600 0.001 0.000 1.365 23 M HN 0.452 nan 8.290 nan 0.000 0.411 24 L N 0.543 121.766 121.223 0.001 0.000 2.191 24 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 24 L C 2.118 178.987 176.870 -0.002 0.000 1.103 24 L CA 1.720 56.561 54.840 0.002 0.000 0.769 24 L CB -0.501 41.561 42.059 0.005 0.000 0.908 24 L HN 0.189 nan 8.230 nan 0.000 0.438 25 A N -2.052 120.766 122.820 -0.005 0.000 2.308 25 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 25 A C 0.608 178.187 177.584 -0.009 0.000 1.216 25 A CA 0.024 52.057 52.037 -0.006 0.000 0.864 25 A CB -0.381 18.615 19.000 -0.006 0.000 0.902 25 A HN 0.370 nan 8.150 nan 0.000 0.499 26 D N 0.515 120.908 120.400 -0.012 0.000 2.456 26 D HA 0.132 4.772 4.640 -0.000 0.000 0.219 26 D C 0.848 177.136 176.300 -0.020 0.000 1.126 26 D CA -0.155 53.835 54.000 -0.017 0.000 0.890 26 D CB 0.649 41.437 40.800 -0.020 0.000 1.025 26 D HN 0.462 nan 8.370 nan 0.000 0.511 27 E N 3.343 123.532 120.200 -0.018 0.000 2.077 27 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 27 E C 1.931 178.516 176.600 -0.024 0.000 0.989 27 E CA 0.892 57.281 56.400 -0.018 0.000 0.800 27 E CB 0.251 29.942 29.700 -0.015 0.000 0.746 27 E HN 0.512 nan 8.360 nan 0.000 0.452 28 R N 0.806 121.289 120.500 -0.027 0.000 2.075 28 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 28 R C 2.517 178.790 176.300 -0.044 0.000 1.126 28 R CA 1.380 57.460 56.100 -0.034 0.000 0.963 28 R CB -0.781 29.499 30.300 -0.034 0.000 0.858 28 R HN 0.295 nan 8.270 nan 0.000 0.435 29 L N 1.012 122.207 121.223 -0.046 0.000 1.989 29 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 29 L C 2.329 179.164 176.870 -0.057 0.000 1.071 29 L CA 1.537 56.340 54.840 -0.060 0.000 0.749 29 L CB -0.268 41.758 42.059 -0.053 0.000 0.890 29 L HN 0.331 nan 8.230 nan 0.000 0.431 30 L N -0.089 121.111 121.223 -0.039 0.000 2.042 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 30 L C 2.889 179.740 176.870 -0.032 0.000 1.076 30 L CA 1.296 56.118 54.840 -0.030 0.000 0.749 30 L CB -1.100 40.949 42.059 -0.018 0.000 0.893 30 L HN 0.390 nan 8.230 nan 0.000 0.432 31 A N -0.337 122.463 122.820 -0.032 0.000 1.972 31 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 31 A C 2.353 179.913 177.584 -0.040 0.000 1.169 31 A CA 2.255 54.274 52.037 -0.031 0.000 0.635 31 A CB -0.767 18.216 19.000 -0.028 0.000 0.810 31 A HN 0.416 nan 8.150 nan 0.000 0.446 32 T N -0.570 113.950 114.554 -0.056 0.000 2.857 32 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 32 T C 1.885 176.537 174.700 -0.079 0.000 1.048 32 T CA 1.240 63.295 62.100 -0.074 0.000 1.139 32 T CB -0.353 68.456 68.868 -0.100 0.000 0.874 32 T HN 0.152 nan 8.240 nan 0.000 0.455 33 V N 1.657 121.523 119.914 -0.079 0.000 2.252 33 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 33 V C 2.647 178.724 176.094 -0.029 0.000 1.056 33 V CA 1.950 64.210 62.300 -0.065 0.000 1.022 33 V CB -0.605 31.190 31.823 -0.046 0.000 0.641 33 V HN 0.361 nan 8.190 nan 0.000 0.445 34 R N 0.010 120.497 120.500 -0.021 0.000 2.112 34 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 34 R C 2.427 178.723 176.300 -0.007 0.000 1.137 34 R CA 2.220 58.315 56.100 -0.008 0.000 0.944 34 R CB -0.249 30.045 30.300 -0.010 0.000 0.857 34 R HN 0.503 nan 8.270 nan 0.000 0.435 35 K N -0.487 119.902 120.400 -0.019 0.000 2.097 35 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 35 K C 2.009 178.602 176.600 -0.012 0.000 1.049 35 K CA 1.396 57.672 56.287 -0.018 0.000 0.933 35 K CB -0.010 32.471 32.500 -0.031 0.000 0.717 35 K HN 0.053 nan 8.250 nan 0.000 0.442 36 V N 1.523 121.427 119.914 -0.016 0.000 2.261 36 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 36 V C 2.389 178.508 176.094 0.041 0.000 1.047 36 V CA 2.105 64.409 62.300 0.006 0.000 1.015 36 V CB -0.762 31.061 31.823 0.001 0.000 0.642 36 V HN 0.375 nan 8.190 nan 0.000 0.446 37 A N 0.008 122.854 122.820 0.044 0.000 1.892 37 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 37 A C 1.987 179.597 177.584 0.043 0.000 1.188 37 A CA 2.318 54.389 52.037 0.056 0.000 0.631 37 A CB -0.777 18.247 19.000 0.039 0.000 0.822 37 A HN 0.559 nan 8.150 nan 0.000 0.447 38 D N -0.157 120.258 120.400 0.024 0.000 2.144 38 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 38 D C 2.220 178.530 176.300 0.017 0.000 0.984 38 D CA 1.422 55.431 54.000 0.015 0.000 0.834 38 D CB -0.438 40.365 40.800 0.006 0.000 0.955 38 D HN 0.450 nan 8.370 nan 0.000 0.465 39 A N 0.371 123.202 122.820 0.019 0.000 1.877 39 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 39 A C 2.556 180.158 177.584 0.031 0.000 1.186 39 A CA 1.451 53.498 52.037 0.017 0.000 0.620 39 A CB -0.975 18.033 19.000 0.012 0.000 0.822 39 A HN 0.362 nan 8.150 nan 0.000 0.443 40 C N -0.630 118.703 119.300 0.055 0.000 2.429 40 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 40 C C 2.567 177.601 174.990 0.074 0.000 1.262 40 C CA 0.873 59.944 59.018 0.087 0.000 1.733 40 C CB -1.398 26.447 27.740 0.175 0.000 2.010 40 C HN 0.618 nan 8.230 nan 0.000 0.483 41 I N 1.561 122.161 120.570 0.049 0.000 2.163 41 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 41 I C 2.774 178.891 176.117 0.001 0.000 1.085 41 I CA 1.785 63.091 61.300 0.010 0.000 1.347 41 I CB -0.574 37.422 38.000 -0.006 0.000 1.044 41 I HN 0.298 nan 8.210 nan 0.000 0.408 42 A N -0.382 122.442 122.820 0.006 0.000 1.930 42 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 42 A C 2.478 180.065 177.584 0.006 0.000 1.175 42 A CA 2.062 54.100 52.037 0.002 0.000 0.627 42 A CB -0.747 18.254 19.000 0.002 0.000 0.815 42 A HN 0.411 nan 8.150 nan 0.000 0.443 43 S N -0.164 115.545 115.700 0.014 0.000 2.348 43 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 43 S C 1.935 176.545 174.600 0.018 0.000 1.033 43 S CA 1.545 59.754 58.200 0.016 0.000 1.010 43 S CB -0.523 62.688 63.200 0.019 0.000 0.891 43 S HN 0.481 nan 8.310 nan 0.000 0.442 44 I N 1.733 122.319 120.570 0.027 0.000 2.264 44 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 44 I C 2.755 178.876 176.117 0.007 0.000 1.111 44 I CA 1.169 62.486 61.300 0.028 0.000 1.382 44 I CB -0.525 37.501 38.000 0.043 0.000 1.060 44 I HN 0.409 nan 8.210 nan 0.000 0.418 45 A N -0.164 122.652 122.820 -0.007 0.000 2.067 45 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 45 A C 2.245 179.826 177.584 -0.004 0.000 1.158 45 A CA 1.361 53.389 52.037 -0.016 0.000 0.661 45 A CB -0.394 18.592 19.000 -0.023 0.000 0.801 45 A HN 0.526 nan 8.150 nan 0.000 0.452 46 Q N -0.805 118.996 119.800 0.002 0.000 2.247 46 Q HA 0.255 4.595 4.340 -0.000 0.000 0.204 46 Q C 0.808 176.813 176.000 0.008 0.000 0.872 46 Q CA 1.021 56.827 55.803 0.004 0.000 0.951 46 Q CB 0.016 28.756 28.738 0.004 0.000 1.099 46 Q HN 0.984 nan 8.270 nan 0.000 0.501 47 G N -0.012 108.795 108.800 0.012 0.000 2.163 47 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.213 47 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.213 47 G C 0.339 175.250 174.900 0.018 0.000 0.991 47 G CA -0.091 45.019 45.100 0.017 0.000 0.653 47 G HN 0.669 nan 8.290 nan 0.000 0.518 48 G N -0.256 108.555 108.800 0.018 0.000 2.525 48 G HA2 0.771 4.731 3.960 -0.000 0.000 0.287 48 G HA3 0.771 4.731 3.960 -0.000 0.000 0.287 48 G C 0.027 174.940 174.900 0.022 0.000 1.350 48 G CA 0.108 45.217 45.100 0.016 0.000 1.039 48 G HN 1.064 nan 8.290 nan 0.000 0.513 49 K N -2.597 117.809 120.400 0.011 0.000 2.495 49 K HA 0.694 5.014 4.320 -0.000 0.000 0.268 49 K C -1.778 174.807 176.600 -0.026 0.000 1.008 49 K CA -0.926 55.364 56.287 0.005 0.000 0.882 49 K CB 2.068 34.569 32.500 0.001 0.000 1.443 49 K HN 0.251 nan 8.250 nan 0.000 0.447 50 V N 2.141 122.011 119.914 -0.073 0.000 2.417 50 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 50 V C -0.577 175.424 176.094 -0.156 0.000 1.024 50 V CA -0.835 61.380 62.300 -0.141 0.000 0.861 50 V CB 1.065 32.711 31.823 -0.296 0.000 0.985 50 V HN 0.546 nan 8.190 nan 0.000 0.436 51 L N 5.794 126.944 121.223 -0.122 0.000 2.325 51 L HA 0.691 5.030 4.340 -0.000 0.000 0.278 51 L C -0.978 175.804 176.870 -0.147 0.000 1.023 51 L CA -0.640 54.129 54.840 -0.117 0.000 0.811 51 L CB 1.664 43.675 42.059 -0.079 0.000 1.249 51 L HN 0.395 nan 8.230 nan 0.000 0.431 52 L N 2.475 123.606 121.223 -0.153 0.000 2.362 52 L HA 0.901 5.241 4.340 -0.000 0.000 0.271 52 L C -0.280 176.453 176.870 -0.227 0.000 1.002 52 L CA -0.254 54.492 54.840 -0.157 0.000 0.818 52 L CB 2.008 43.998 42.059 -0.114 0.000 1.298 52 L HN 0.703 nan 8.230 nan 0.000 0.420 53 A N 1.059 123.704 122.820 -0.292 0.000 2.486 53 A HA 0.995 5.315 4.320 -0.000 0.000 0.300 53 A C -0.496 176.824 177.584 -0.440 0.000 1.048 53 A CA -0.027 51.620 52.037 -0.651 0.000 0.696 53 A CB 1.851 20.223 19.000 -1.046 0.000 1.278 53 A HN 0.853 nan 8.150 nan 0.000 0.405 54 G N 0.887 109.380 108.800 -0.511 0.000 2.601 54 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 54 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 54 G C -1.792 173.091 174.900 -0.028 0.000 1.456 54 G CA -0.800 44.185 45.100 -0.192 0.000 0.804 54 G HN 0.677 nan 8.290 nan 0.000 0.499 55 N N -0.200 118.541 118.700 0.068 0.000 2.430 55 N HA 0.600 5.339 4.740 -0.000 0.000 0.298 55 N C 1.012 176.553 175.510 0.051 0.000 1.130 55 N CA 0.463 53.583 53.050 0.116 0.000 0.894 55 N CB 2.053 40.623 38.487 0.140 0.000 1.209 55 N HN 1.338 nan 8.380 nan 0.000 0.503 56 G N 1.305 110.132 108.800 0.045 0.000 2.651 56 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.315 56 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.315 56 G C 1.087 175.986 174.900 -0.001 0.000 1.258 56 G CA 0.716 45.829 45.100 0.021 0.000 1.002 56 G HN 0.707 nan 8.290 nan 0.000 0.551 57 G N -0.594 108.204 108.800 -0.003 0.000 2.469 57 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.219 57 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.219 57 G C 2.115 176.974 174.900 -0.068 0.000 1.150 57 G CA 2.303 47.391 45.100 -0.020 0.000 0.763 57 G HN 1.438 nan 8.290 nan 0.000 0.561 58 S N 1.036 116.690 115.700 -0.076 0.000 2.474 58 S HA 0.134 4.604 4.470 -0.000 0.000 0.235 58 S C 2.563 176.994 174.600 -0.282 0.000 0.997 58 S CA 0.911 58.980 58.200 -0.217 0.000 0.949 58 S CB -0.114 63.029 63.200 -0.096 0.000 0.766 58 S HN 0.622 nan 8.310 nan 0.000 0.517 59 A N 1.835 124.578 122.820 -0.129 0.000 1.897 59 A HA 0.272 4.592 4.320 -0.000 0.000 0.215 59 A C 2.394 179.914 177.584 -0.107 0.000 1.181 59 A CA 1.313 53.292 52.037 -0.097 0.000 0.620 59 A CB -1.082 17.921 19.000 0.004 0.000 0.821 59 A HN 0.510 nan 8.150 nan 0.000 0.443 60 A N 0.411 123.183 122.820 -0.080 0.000 1.908 60 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 60 A C 1.727 179.270 177.584 -0.068 0.000 1.181 60 A CA 2.023 54.032 52.037 -0.046 0.000 0.627 60 A CB -0.657 18.337 19.000 -0.010 0.000 0.818 60 A HN 0.450 nan 8.150 nan 0.000 0.445 61 D N -0.004 120.276 120.400 -0.199 0.000 2.178 61 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 61 D C 2.189 178.267 176.300 -0.369 0.000 0.980 61 D CA 1.384 55.194 54.000 -0.318 0.000 0.842 61 D CB -0.431 40.038 40.800 -0.552 0.000 0.948 61 D HN 0.445 nan 8.370 nan 0.000 0.472 62 A N 1.197 123.753 122.820 -0.440 0.000 1.877 62 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 62 A C 2.158 179.671 177.584 -0.120 0.000 1.186 62 A CA 2.089 53.946 52.037 -0.300 0.000 0.620 62 A CB -0.724 18.123 19.000 -0.255 0.000 0.822 62 A HN 0.422 nan 8.150 nan 0.000 0.443 63 Q N -1.644 118.114 119.800 -0.070 0.000 2.187 63 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 63 Q C 1.855 177.882 176.000 0.045 0.000 0.957 63 Q CA 1.384 57.178 55.803 -0.015 0.000 0.857 63 Q CB -0.692 28.038 28.738 -0.014 0.000 0.929 63 Q HN 0.832 nan 8.270 nan 0.000 0.453 64 H N 0.795 119.840 119.070 -0.042 0.000 2.265 64 H HA -0.171 4.385 4.556 -0.000 0.000 0.293 64 H C 1.758 177.124 175.328 0.062 0.000 1.089 64 H CA 2.296 58.351 56.048 0.012 0.000 1.244 64 H CB 0.174 29.927 29.762 -0.014 0.000 1.355 64 H HN 0.236 nan 8.280 nan 0.000 0.485 65 I N 0.696 121.406 120.570 0.233 0.000 2.252 65 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 65 I C 2.846 179.087 176.117 0.207 0.000 1.102 65 I CA 1.241 62.669 61.300 0.213 0.000 1.385 65 I CB -1.812 36.234 38.000 0.076 0.000 1.064 65 I HN 0.443 nan 8.210 nan 0.000 0.414 66 A N 1.238 124.096 122.820 0.064 0.000 1.892 66 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 66 A C 2.530 180.196 177.584 0.137 0.000 1.188 66 A CA 2.179 54.240 52.037 0.039 0.000 0.631 66 A CB -1.461 17.528 19.000 -0.018 0.000 0.822 66 A HN 0.437 nan 8.150 nan 0.000 0.447 67 G N -0.773 108.097 108.800 0.115 0.000 2.442 67 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 67 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 67 G C 1.417 176.407 174.900 0.149 0.000 1.141 67 G CA 1.086 46.246 45.100 0.100 0.000 0.763 67 G HN 0.684 nan 8.290 nan 0.000 0.554 68 E N -0.767 119.573 120.200 0.232 0.000 2.299 68 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 68 E C 1.947 178.667 176.600 0.200 0.000 0.998 68 E CA -0.068 56.481 56.400 0.249 0.000 0.851 68 E CB -0.087 29.835 29.700 0.371 0.000 0.795 68 E HN 0.532 nan 8.360 nan 0.000 0.492 69 F N -0.076 119.914 119.950 0.066 0.000 2.128 69 F HA -0.173 4.354 4.527 -0.000 0.000 0.295 69 F C 2.147 177.977 175.800 0.051 0.000 1.100 69 F CA 0.758 58.788 58.000 0.050 0.000 1.260 69 F CB 0.133 39.153 39.000 0.034 0.000 1.009 69 F HN -0.115 nan 8.300 nan 0.000 0.476 70 V N -2.051 118.001 119.914 0.230 0.000 2.446 70 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 70 V C 1.980 178.117 176.094 0.072 0.000 1.039 70 V CA 1.547 63.928 62.300 0.135 0.000 1.045 70 V CB -0.064 31.821 31.823 0.103 0.000 0.681 70 V HN 0.237 nan 8.190 nan 0.000 0.459 71 S N -0.154 115.583 115.700 0.063 0.000 2.349 71 S HA 0.232 4.702 4.470 -0.000 0.000 0.167 71 S C 0.733 175.330 174.600 -0.005 0.000 1.027 71 S CA 0.295 58.509 58.200 0.022 0.000 1.284 71 S CB 0.180 63.393 63.200 0.022 0.000 0.774 71 S HN 0.699 nan 8.310 nan 0.000 0.448 72 R N -1.535 118.968 120.500 0.005 0.000 2.692 72 R HA 0.433 4.773 4.340 -0.000 0.000 0.269 72 R C -0.336 175.993 176.300 0.048 0.000 1.030 72 R CA -0.670 55.411 56.100 -0.032 0.000 0.882 72 R CB 0.366 30.613 30.300 -0.088 0.000 1.250 72 R HN 0.451 nan 8.270 nan 0.000 0.465 73 F N 0.845 120.701 119.950 -0.157 0.000 2.485 73 F HA 0.471 4.997 4.527 -0.000 0.000 0.274 73 F C 1.466 177.209 175.800 -0.095 0.000 0.963 73 F CA 0.810 58.746 58.000 -0.108 0.000 1.169 73 F CB 0.555 39.489 39.000 -0.111 0.000 1.145 73 F HN 0.673 nan 8.300 nan 0.000 0.682 74 A N -0.778 121.948 122.820 -0.157 0.000 2.192 74 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 74 A C -0.440 177.208 177.584 0.107 0.000 1.220 74 A CA 0.256 52.224 52.037 -0.114 0.000 0.900 74 A CB -0.348 18.730 19.000 0.129 0.000 0.937 74 A HN 0.479 nan 8.150 nan 0.000 0.487 75 F N -2.861 117.091 119.950 0.005 0.000 2.713 75 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 75 F C -1.788 173.996 175.800 -0.026 0.000 1.141 75 F CA -1.753 56.241 58.000 -0.009 0.000 0.939 75 F CB 0.126 39.132 39.000 0.011 0.000 1.325 75 F HN -0.230 nan 8.300 nan 0.000 0.453 76 D N 1.518 122.020 120.400 0.171 0.000 2.390 76 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 76 D C -0.311 175.994 176.300 0.009 0.000 1.144 76 D CA 0.498 54.514 54.000 0.027 0.000 0.880 76 D CB 0.738 41.556 40.800 0.030 0.000 1.182 76 D HN 0.744 nan 8.370 nan 0.000 0.451 77 R N 1.022 121.400 120.500 -0.204 0.000 2.764 77 R HA 0.596 4.936 4.340 -0.000 0.000 0.276 77 R C -3.003 173.004 176.300 -0.489 0.000 1.021 77 R CA -1.355 54.483 56.100 -0.436 0.000 0.870 77 R CB -1.204 28.655 30.300 -0.736 0.000 1.293 77 R HN 0.079 nan 8.270 nan 0.000 0.469 78 P HA 0.272 nan 4.420 nan 0.000 0.270 78 P C -0.141 177.050 177.300 -0.181 0.000 1.223 78 P CA -0.091 62.809 63.100 -0.335 0.000 0.785 78 P CB 0.374 31.945 31.700 -0.216 0.000 0.923 79 G N 0.865 109.647 108.800 -0.030 0.000 2.491 79 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 79 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 79 G C -0.611 174.379 174.900 0.149 0.000 1.266 79 G CA -0.452 44.677 45.100 0.049 0.000 0.844 79 G HN 0.360 nan 8.290 nan 0.000 0.571 80 L N 2.216 123.553 121.223 0.190 0.000 2.344 80 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 80 L C -1.985 175.027 176.870 0.237 0.000 1.035 80 L CA -2.064 52.923 54.840 0.244 0.000 0.807 80 L CB 2.480 44.692 42.059 0.256 0.000 1.237 80 L HN 0.313 nan 8.230 nan 0.000 0.442 81 P HA 0.279 nan 4.420 nan 0.000 0.266 81 P C -1.256 176.092 177.300 0.080 0.000 1.586 81 P CA -0.073 63.100 63.100 0.121 0.000 1.088 81 P CB 0.728 32.480 31.700 0.086 0.000 1.584 82 A N 2.652 125.500 122.820 0.048 0.000 2.414 82 A HA 0.730 5.050 4.320 -0.000 0.000 0.306 82 A C -1.131 176.416 177.584 -0.063 0.000 1.054 82 A CA -0.698 51.280 52.037 -0.098 0.000 0.724 82 A CB 1.628 20.450 19.000 -0.297 0.000 1.267 82 A HN 0.203 nan 8.150 nan 0.000 0.418 83 V N 1.359 121.219 119.914 -0.091 0.000 2.569 83 V HA 0.642 4.762 4.120 -0.000 0.000 0.301 83 V C 0.368 176.419 176.094 -0.071 0.000 1.044 83 V CA -0.435 61.833 62.300 -0.054 0.000 0.874 83 V CB 1.448 33.252 31.823 -0.031 0.000 1.002 83 V HN 1.357 nan 8.190 nan 0.000 0.424 84 A N 4.997 127.785 122.820 -0.054 0.000 2.362 84 A HA 0.675 4.995 4.320 -0.000 0.000 0.276 84 A C 0.476 178.048 177.584 -0.021 0.000 1.153 84 A CA -0.295 51.706 52.037 -0.059 0.000 0.813 84 A CB 0.266 19.236 19.000 -0.050 0.000 1.081 84 A HN 0.927 nan 8.150 nan 0.000 0.507 85 L N 2.597 123.806 121.223 -0.023 0.000 2.672 85 L HA 0.081 4.421 4.340 -0.000 0.000 0.236 85 L C 1.412 178.409 176.870 0.213 0.000 1.186 85 L CA 0.768 55.657 54.840 0.082 0.000 0.977 85 L CB -0.499 41.629 42.059 0.115 0.000 1.203 85 L HN 0.928 nan 8.230 nan 0.000 0.448 86 T N -6.463 108.164 114.554 0.123 0.000 3.132 86 T HA 0.048 4.398 4.350 -0.000 0.000 0.274 86 T C 1.347 176.104 174.700 0.095 0.000 1.011 86 T CA 0.384 62.588 62.100 0.173 0.000 0.899 86 T CB 0.131 69.046 68.868 0.078 0.000 1.089 86 T HN 0.276 nan 8.240 nan 0.000 0.543 87 T N -2.183 112.411 114.554 0.066 0.000 3.042 87 T HA 0.153 4.503 4.350 -0.000 0.000 0.245 87 T C 0.603 175.325 174.700 0.037 0.000 1.029 87 T CA 0.132 62.256 62.100 0.040 0.000 1.120 87 T CB -0.213 68.668 68.868 0.023 0.000 0.917 87 T HN 0.235 nan 8.240 nan 0.000 0.467 88 D N 3.135 123.559 120.400 0.040 0.000 2.374 88 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 88 D C 1.396 177.714 176.300 0.029 0.000 1.229 88 D CA 0.183 54.201 54.000 0.030 0.000 0.895 88 D CB 1.482 42.297 40.800 0.025 0.000 1.046 88 D HN 0.439 nan 8.370 nan 0.000 0.498 89 T N -0.017 114.553 114.554 0.026 0.000 3.055 89 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 89 T C 1.806 176.520 174.700 0.024 0.000 1.111 89 T CA 0.466 62.583 62.100 0.028 0.000 1.118 89 T CB 0.112 68.996 68.868 0.027 0.000 0.909 89 T HN 0.137 nan 8.240 nan 0.000 0.501 90 S N 1.337 117.048 115.700 0.017 0.000 2.368 90 S HA 0.130 4.599 4.470 -0.000 0.000 0.224 90 S C 1.913 176.517 174.600 0.007 0.000 1.029 90 S CA 0.915 59.122 58.200 0.012 0.000 0.988 90 S CB -0.385 62.821 63.200 0.009 0.000 0.838 90 S HN 0.496 nan 8.310 nan 0.000 0.462 91 I N 1.558 122.132 120.570 0.007 0.000 2.142 91 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 91 I C 2.078 178.185 176.117 -0.016 0.000 1.078 91 I CA 1.138 62.437 61.300 -0.001 0.000 1.343 91 I CB -0.559 37.443 38.000 0.004 0.000 1.046 91 I HN 0.243 nan 8.210 nan 0.000 0.405 92 L N 0.458 121.678 121.223 -0.005 0.000 1.989 92 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 92 L C 2.827 179.703 176.870 0.010 0.000 1.071 92 L CA 2.237 57.070 54.840 -0.011 0.000 0.749 92 L CB -1.454 40.619 42.059 0.024 0.000 0.890 92 L HN 0.418 nan 8.230 nan 0.000 0.431 93 T N -2.664 111.915 114.554 0.041 0.000 2.995 93 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 93 T C 1.883 176.558 174.700 -0.041 0.000 1.091 93 T CA 0.759 62.895 62.100 0.059 0.000 1.128 93 T CB -0.192 68.721 68.868 0.075 0.000 0.891 93 T HN 0.318 nan 8.240 nan 0.000 0.492 94 A N 1.812 124.606 122.820 -0.043 0.000 1.872 94 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 94 A C 2.349 179.881 177.584 -0.086 0.000 1.187 94 A CA 1.073 53.078 52.037 -0.053 0.000 0.614 94 A CB -0.751 18.240 19.000 -0.015 0.000 0.826 94 A HN 0.549 nan 8.150 nan 0.000 0.442 95 I N -0.073 120.447 120.570 -0.085 0.000 2.361 95 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 95 I C 2.632 178.571 176.117 -0.297 0.000 1.133 95 I CA 0.876 62.132 61.300 -0.073 0.000 1.413 95 I CB -0.664 37.278 38.000 -0.097 0.000 1.073 95 I HN 0.413 nan 8.210 nan 0.000 0.424 96 G N 1.250 109.686 108.800 -0.605 0.000 2.545 96 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 96 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 96 G C 1.380 175.777 174.900 -0.839 0.000 1.218 96 G CA 1.186 45.337 45.100 -1.580 0.000 0.787 96 G HN 0.306 nan 8.290 nan 0.000 0.571 97 N N 1.105 119.554 118.700 -0.417 0.000 2.106 97 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 97 N C 1.808 177.180 175.510 -0.229 0.000 1.029 97 N CA 1.421 54.340 53.050 -0.218 0.000 0.848 97 N CB -0.267 38.147 38.487 -0.121 0.000 1.007 97 N HN 0.226 nan 8.380 nan 0.000 0.423 98 D N -1.218 119.032 120.400 -0.251 0.000 2.149 98 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 98 D C 0.782 176.685 176.300 -0.662 0.000 0.972 98 D CA 1.192 54.933 54.000 -0.433 0.000 0.835 98 D CB -0.028 40.530 40.800 -0.404 0.000 0.966 98 D HN 0.431 nan 8.370 nan 0.000 0.476 99 Y N -0.968 119.241 120.300 -0.151 0.000 2.540 99 Y HA 0.419 4.969 4.550 -0.000 0.000 0.257 99 Y C 0.918 176.741 175.900 -0.128 0.000 1.090 99 Y CA 0.007 58.035 58.100 -0.119 0.000 1.242 99 Y CB 1.366 39.764 38.460 -0.104 0.000 1.325 99 Y HN -0.034 nan 8.280 nan 0.000 0.544 100 G N -0.286 108.461 108.800 -0.088 0.000 2.712 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 100 G C -0.489 174.339 174.900 -0.119 0.000 1.181 100 G CA -0.856 44.190 45.100 -0.089 0.000 0.762 100 G HN 0.184 nan 8.290 nan 0.000 0.641 101 Y N -0.090 120.196 120.300 -0.024 0.000 2.632 101 Y HA 0.116 4.666 4.550 -0.000 0.000 0.301 101 Y C 2.448 178.302 175.900 -0.077 0.000 1.172 101 Y CA 1.324 59.387 58.100 -0.062 0.000 1.328 101 Y CB 0.397 38.823 38.460 -0.057 0.000 1.016 101 Y HN 0.765 nan 8.280 nan 0.000 0.529 102 E N 0.243 120.483 120.200 0.066 0.000 2.435 102 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 102 E C 1.488 178.081 176.600 -0.012 0.000 1.029 102 E CA 0.464 56.884 56.400 0.033 0.000 0.865 102 E CB 0.267 29.993 29.700 0.044 0.000 0.833 102 E HN 0.181 nan 8.360 nan 0.000 0.510 103 K N 0.343 120.717 120.400 -0.044 0.000 2.379 103 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 103 K C 1.934 178.447 176.600 -0.144 0.000 1.031 103 K CA -0.129 56.114 56.287 -0.074 0.000 1.037 103 K CB 0.052 32.515 32.500 -0.062 0.000 0.824 103 K HN 0.244 nan 8.250 nan 0.000 0.516 104 L N 0.071 121.153 121.223 -0.236 0.000 2.095 104 L HA -0.311 4.029 4.340 -0.000 0.000 0.229 104 L C 1.838 178.425 176.870 -0.470 0.000 1.097 104 L CA 2.214 56.779 54.840 -0.459 0.000 0.813 104 L CB -0.311 41.251 42.059 -0.827 0.000 0.907 104 L HN 0.157 nan 8.230 nan 0.000 0.445 105 F N -1.990 117.938 119.950 -0.037 0.000 2.500 105 F HA -0.050 4.477 4.527 -0.000 0.000 0.285 105 F C 2.704 178.457 175.800 -0.078 0.000 1.088 105 F CA 0.473 58.435 58.000 -0.063 0.000 1.432 105 F CB -0.337 38.612 39.000 -0.085 0.000 1.131 105 F HN 0.078 nan 8.300 nan 0.000 0.582 106 S N 0.893 116.634 115.700 0.069 0.000 2.400 106 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 106 S C 1.991 176.571 174.600 -0.034 0.000 1.025 106 S CA 1.244 59.449 58.200 0.009 0.000 0.993 106 S CB -0.600 62.596 63.200 -0.007 0.000 0.808 106 S HN 0.372 nan 8.310 nan 0.000 0.478 107 R N 1.149 121.604 120.500 -0.074 0.000 2.073 107 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 107 R C 2.687 178.941 176.300 -0.077 0.000 1.120 107 R CA 1.447 57.472 56.100 -0.125 0.000 0.967 107 R CB -0.313 29.859 30.300 -0.213 0.000 0.862 107 R HN 0.580 nan 8.270 nan 0.000 0.436 108 Q N -0.288 119.493 119.800 -0.031 0.000 2.096 108 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 108 Q C 2.136 178.136 176.000 -0.001 0.000 0.982 108 Q CA 1.762 57.564 55.803 -0.000 0.000 0.850 108 Q CB -0.041 28.729 28.738 0.053 0.000 0.901 108 Q HN 0.211 nan 8.270 nan 0.000 0.422 109 V N 1.470 121.387 119.914 0.006 0.000 2.392 109 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 109 V C 2.405 178.490 176.094 -0.016 0.000 1.059 109 V CA 1.898 64.194 62.300 -0.005 0.000 1.051 109 V CB -0.606 31.213 31.823 -0.006 0.000 0.658 109 V HN 0.434 nan 8.190 nan 0.000 0.455 110 Q N 0.191 119.974 119.800 -0.028 0.000 2.230 110 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 110 Q C 2.073 178.052 176.000 -0.035 0.000 0.963 110 Q CA 1.921 57.703 55.803 -0.036 0.000 0.866 110 Q CB -0.058 28.645 28.738 -0.058 0.000 0.931 110 Q HN 0.602 nan 8.270 nan 0.000 0.452 111 A N 0.090 122.888 122.820 -0.036 0.000 1.935 111 A HA 0.080 4.399 4.320 -0.000 0.000 0.214 111 A C 1.914 179.488 177.584 -0.018 0.000 1.178 111 A CA 0.738 52.756 52.037 -0.030 0.000 0.640 111 A CB -0.070 18.910 19.000 -0.034 0.000 0.825 111 A HN 0.353 nan 8.150 nan 0.000 0.447 112 L N -1.098 120.117 121.223 -0.014 0.000 2.672 112 L HA 0.280 4.620 4.340 -0.000 0.000 0.236 112 L C 1.460 178.326 176.870 -0.008 0.000 1.092 112 L CA 0.125 54.959 54.840 -0.009 0.000 0.887 112 L CB -0.050 42.005 42.059 -0.006 0.000 1.168 112 L HN 0.314 nan 8.230 nan 0.000 0.502 113 G N 0.619 109.413 108.800 -0.010 0.000 2.441 113 G HA2 0.247 4.207 3.960 -0.000 0.000 0.243 113 G HA3 0.247 4.207 3.960 -0.000 0.000 0.243 113 G C -0.462 174.435 174.900 -0.005 0.000 1.281 113 G CA -0.149 44.946 45.100 -0.008 0.000 0.854 113 G HN 0.088 nan 8.290 nan 0.000 0.560 114 N N 0.137 118.836 118.700 -0.002 0.000 2.262 114 N HA 0.178 4.918 4.740 -0.000 0.000 0.295 114 N C -0.398 175.113 175.510 0.002 0.000 1.161 114 N CA -0.728 52.322 53.050 -0.000 0.000 0.767 114 N CB 2.251 40.739 38.487 0.001 0.000 1.499 114 N HN 0.752 nan 8.380 nan 0.000 0.476 115 E N 0.001 120.202 120.200 0.002 0.000 2.608 115 E HA 0.086 4.435 4.350 -0.000 0.000 0.259 115 E C 0.829 177.431 176.600 0.004 0.000 0.951 115 E CA 1.222 57.625 56.400 0.004 0.000 0.945 115 E CB 0.013 29.715 29.700 0.003 0.000 0.916 115 E HN 0.792 nan 8.360 nan 0.000 0.477 116 G N 3.851 112.654 108.800 0.005 0.000 2.241 116 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 116 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 116 G C 0.035 174.938 174.900 0.005 0.000 0.998 116 G CA 0.175 45.278 45.100 0.005 0.000 0.621 116 G HN 0.660 nan 8.290 nan 0.000 0.519 117 D N -0.120 120.282 120.400 0.004 0.000 2.369 117 D HA 0.500 5.140 4.640 -0.000 0.000 0.241 117 D C 0.594 176.894 176.300 0.001 0.000 1.271 117 D CA 0.269 54.269 54.000 0.000 0.000 0.942 117 D CB 1.279 42.077 40.800 -0.005 0.000 1.129 117 D HN 0.275 nan 8.370 nan 0.000 0.476 118 V N 1.027 120.936 119.914 -0.009 0.000 2.604 118 V HA 0.325 4.445 4.120 -0.000 0.000 0.305 118 V C -0.507 175.575 176.094 -0.019 0.000 1.043 118 V CA -0.901 61.396 62.300 -0.006 0.000 0.888 118 V CB 1.903 33.720 31.823 -0.009 0.000 0.995 118 V HN 0.276 nan 8.190 nan 0.000 0.429 119 L N 6.082 127.312 121.223 0.011 0.000 2.313 119 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 119 L C -0.671 176.217 176.870 0.030 0.000 1.013 119 L CA 0.162 55.000 54.840 -0.003 0.000 0.816 119 L CB 1.151 43.220 42.059 0.017 0.000 1.236 119 L HN 0.550 nan 8.230 nan 0.000 0.419 120 I N 5.167 125.699 120.570 -0.063 0.000 2.330 120 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 120 I C 0.462 176.465 176.117 -0.191 0.000 1.001 120 I CA -0.432 60.808 61.300 -0.100 0.000 1.193 120 I CB 1.456 39.322 38.000 -0.222 0.000 1.345 120 I HN 0.789 nan 8.210 nan 0.000 0.461 121 G N 5.869 114.611 108.800 -0.097 0.000 2.470 121 G HA2 0.583 4.543 3.960 -0.000 0.000 0.320 121 G HA3 0.583 4.543 3.960 -0.000 0.000 0.320 121 G C -1.394 173.424 174.900 -0.137 0.000 1.245 121 G CA -0.303 44.671 45.100 -0.210 0.000 0.935 121 G HN 0.408 nan 8.290 nan 0.000 0.476 122 Y N 0.966 121.189 120.300 -0.129 0.000 2.342 122 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 122 Y C 0.683 176.601 175.900 0.029 0.000 1.067 122 Y CA -0.498 57.568 58.100 -0.056 0.000 1.128 122 Y CB 2.558 40.936 38.460 -0.137 0.000 1.200 122 Y HN 0.500 nan 8.280 nan 0.000 0.464 123 S N 0.829 116.689 115.700 0.265 0.000 2.653 123 S HA 0.143 4.613 4.470 -0.000 0.000 0.268 123 S C 0.501 175.253 174.600 0.254 0.000 1.153 123 S CA -0.259 58.075 58.200 0.223 0.000 1.036 123 S CB 0.521 63.827 63.200 0.177 0.000 1.103 123 S HN 0.839 nan 8.310 nan 0.000 0.466 124 T N 1.286 115.979 114.554 0.232 0.000 2.951 124 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 124 T C 1.932 176.702 174.700 0.117 0.000 1.073 124 T CA 1.555 63.763 62.100 0.180 0.000 1.134 124 T CB -0.422 68.511 68.868 0.108 0.000 0.884 124 T HN 0.732 nan 8.240 nan 0.000 0.479 125 S N 0.701 116.465 115.700 0.106 0.000 2.470 125 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 125 S C 2.146 176.795 174.600 0.082 0.000 1.006 125 S CA 0.758 59.005 58.200 0.079 0.000 0.934 125 S CB -0.815 62.427 63.200 0.070 0.000 0.778 125 S HN 1.285 nan 8.310 nan 0.000 0.517 126 G N 1.297 110.160 108.800 0.105 0.000 2.179 126 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 126 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 126 G C 0.740 175.697 174.900 0.095 0.000 0.977 126 G CA 0.618 45.778 45.100 0.100 0.000 0.641 126 G HN 0.581 nan 8.290 nan 0.000 0.533 127 K N -0.020 120.434 120.400 0.091 0.000 2.412 127 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 127 K C 0.924 177.578 176.600 0.089 0.000 1.102 127 K CA 0.286 56.622 56.287 0.081 0.000 1.027 127 K CB 0.683 33.221 32.500 0.062 0.000 0.931 127 K HN 0.209 nan 8.250 nan 0.000 0.557 128 S N 3.710 119.470 115.700 0.100 0.000 3.106 128 S HA -0.021 4.449 4.470 -0.000 0.000 0.363 128 S C -1.861 172.800 174.600 0.102 0.000 1.191 128 S CA -0.581 57.680 58.200 0.102 0.000 1.191 128 S CB 0.305 63.575 63.200 0.116 0.000 0.884 128 S HN 0.082 nan 8.310 nan 0.000 0.526 129 P HA -0.146 nan 4.420 nan 0.000 0.215 129 P C 1.320 178.672 177.300 0.088 0.000 1.153 129 P CA 1.036 64.185 63.100 0.081 0.000 0.853 129 P CB 0.012 31.752 31.700 0.067 0.000 0.788 130 N N -0.600 118.164 118.700 0.107 0.000 2.331 130 N HA -0.111 4.628 4.740 -0.000 0.000 0.180 130 N C 1.466 177.082 175.510 0.177 0.000 1.019 130 N CA 1.241 54.370 53.050 0.133 0.000 0.881 130 N CB -1.309 37.246 38.487 0.113 0.000 0.972 130 N HN 0.084 nan 8.380 nan 0.000 0.435 131 I N 0.981 121.624 120.570 0.123 0.000 2.233 131 I HA -0.085 4.085 4.170 -0.000 0.000 0.243 131 I C 2.261 178.302 176.117 -0.127 0.000 1.093 131 I CA 0.638 61.902 61.300 -0.059 0.000 1.380 131 I CB -0.939 37.035 38.000 -0.043 0.000 1.067 131 I HN 0.137 nan 8.210 nan 0.000 0.413 132 L N 0.761 122.029 121.223 0.074 0.000 2.046 132 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 132 L C 2.832 179.776 176.870 0.124 0.000 1.077 132 L CA 1.394 56.347 54.840 0.189 0.000 0.747 132 L CB -0.873 41.285 42.059 0.166 0.000 0.896 132 L HN 0.169 nan 8.230 nan 0.000 0.432 133 A N 0.280 123.143 122.820 0.070 0.000 1.940 133 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 133 A C 2.571 180.172 177.584 0.028 0.000 1.176 133 A CA 1.752 53.821 52.037 0.054 0.000 0.631 133 A CB -0.659 18.368 19.000 0.045 0.000 0.814 133 A HN 0.410 nan 8.150 nan 0.000 0.446 134 A N -0.959 121.843 122.820 -0.029 0.000 1.908 134 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 134 A C 1.903 179.432 177.584 -0.092 0.000 1.181 134 A CA 1.650 53.630 52.037 -0.096 0.000 0.627 134 A CB -0.745 18.132 19.000 -0.205 0.000 0.818 134 A HN 0.449 nan 8.150 nan 0.000 0.445 135 F N -0.011 119.951 119.950 0.020 0.000 2.134 135 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 135 F C 2.525 178.327 175.800 0.003 0.000 1.097 135 F CA 1.422 59.424 58.000 0.002 0.000 1.264 135 F CB -0.624 38.375 39.000 -0.002 0.000 1.001 135 F HN 0.138 nan 8.300 nan 0.000 0.479 136 R N -0.059 120.554 120.500 0.187 0.000 2.083 136 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 136 R C 2.110 178.451 176.300 0.069 0.000 1.137 136 R CA 1.773 57.936 56.100 0.105 0.000 0.951 136 R CB -0.584 29.762 30.300 0.077 0.000 0.851 136 R HN 0.183 nan 8.270 nan 0.000 0.434 137 E N 0.870 121.100 120.200 0.051 0.000 2.031 137 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 137 E C 1.880 178.499 176.600 0.033 0.000 0.994 137 E CA 1.681 58.097 56.400 0.027 0.000 0.800 137 E CB -0.248 29.457 29.700 0.008 0.000 0.752 137 E HN 0.321 nan 8.360 nan 0.000 0.447 138 A N 1.139 123.987 122.820 0.048 0.000 1.884 138 A HA -0.332 3.987 4.320 -0.000 0.000 0.219 138 A C 2.234 179.851 177.584 0.055 0.000 1.197 138 A CA 2.454 54.524 52.037 0.055 0.000 0.637 138 A CB -0.842 18.213 19.000 0.092 0.000 0.827 138 A HN 0.326 nan 8.150 nan 0.000 0.450 139 K N -0.483 119.960 120.400 0.072 0.000 2.097 139 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 139 K C 2.036 178.653 176.600 0.028 0.000 1.049 139 K CA 1.276 57.591 56.287 0.047 0.000 0.933 139 K CB -0.343 32.184 32.500 0.045 0.000 0.717 139 K HN 0.374 nan 8.250 nan 0.000 0.442 140 A N 1.130 123.967 122.820 0.028 0.000 2.067 140 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 140 A C 1.568 179.159 177.584 0.012 0.000 1.158 140 A CA 1.288 53.335 52.037 0.017 0.000 0.661 140 A CB -0.183 18.827 19.000 0.016 0.000 0.801 140 A HN 0.311 nan 8.150 nan 0.000 0.452 141 K N -1.331 119.077 120.400 0.013 0.000 2.444 141 K HA 0.230 4.550 4.320 -0.000 0.000 0.193 141 K C 0.887 177.492 176.600 0.008 0.000 1.024 141 K CA 0.428 56.719 56.287 0.008 0.000 1.077 141 K CB 0.027 32.530 32.500 0.006 0.000 0.833 141 K HN 0.605 nan 8.250 nan 0.000 0.517 142 G N 1.964 110.770 108.800 0.011 0.000 2.160 142 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 142 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 142 G C 0.007 174.913 174.900 0.010 0.000 1.022 142 G CA 0.037 45.142 45.100 0.008 0.000 0.741 142 G HN 0.146 nan 8.290 nan 0.000 0.508 143 M N 0.572 120.181 119.600 0.016 0.000 2.359 143 M HA 0.425 4.905 4.480 -0.000 0.000 0.322 143 M C 0.732 177.046 176.300 0.023 0.000 1.166 143 M CA -0.258 55.053 55.300 0.018 0.000 1.067 143 M CB 1.123 33.737 32.600 0.022 0.000 1.523 143 M HN 0.076 nan 8.290 nan 0.000 0.467 144 T N 1.150 115.715 114.554 0.019 0.000 2.869 144 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 144 T C -0.688 174.034 174.700 0.037 0.000 0.987 144 T CA -0.345 61.764 62.100 0.014 0.000 1.109 144 T CB 0.081 68.952 68.868 0.005 0.000 0.932 144 T HN 0.637 nan 8.240 nan 0.000 0.518 145 C N 4.098 123.411 119.300 0.021 0.000 2.264 145 C HA 0.605 5.065 4.460 -0.000 0.000 0.324 145 C C 0.189 175.154 174.990 -0.042 0.000 1.267 145 C CA -0.855 58.194 59.018 0.052 0.000 1.618 145 C CB -0.293 27.437 27.740 -0.015 0.000 2.278 145 C HN 0.649 nan 8.230 nan 0.000 0.499 146 V N 3.621 123.575 119.914 0.066 0.000 2.409 146 V HA 0.777 4.897 4.120 -0.000 0.000 0.291 146 V C 0.621 176.771 176.094 0.094 0.000 1.020 146 V CA -0.000 62.310 62.300 0.017 0.000 0.848 146 V CB 1.665 33.522 31.823 0.056 0.000 0.990 146 V HN 1.043 nan 8.190 nan 0.000 0.430 147 G N 3.091 111.860 108.800 -0.052 0.000 2.420 147 G HA2 0.724 4.684 3.960 -0.000 0.000 0.331 147 G HA3 0.724 4.684 3.960 -0.000 0.000 0.331 147 G C -1.428 173.453 174.900 -0.032 0.000 1.168 147 G CA -0.429 44.693 45.100 0.036 0.000 0.936 147 G HN 0.465 nan 8.290 nan 0.000 0.479 148 F N 0.704 120.466 119.950 -0.314 0.000 2.499 148 F HA 0.580 5.107 4.527 -0.000 0.000 0.333 148 F C 0.584 176.278 175.800 -0.176 0.000 1.138 148 F CA -0.424 57.298 58.000 -0.463 0.000 0.945 148 F CB 2.895 41.232 39.000 -1.105 0.000 1.181 148 F HN 0.602 nan 8.300 nan 0.000 0.435 149 T N 1.466 116.161 114.554 0.234 0.000 2.654 149 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 149 T C 0.146 175.022 174.700 0.293 0.000 1.062 149 T CA -0.183 62.111 62.100 0.322 0.000 1.041 149 T CB 1.273 70.233 68.868 0.152 0.000 1.417 149 T HN 0.616 nan 8.240 nan 0.000 0.510 150 G N 0.782 109.671 108.800 0.149 0.000 2.714 150 G HA2 0.307 4.266 3.960 -0.000 0.000 0.197 150 G HA3 0.307 4.266 3.960 -0.000 0.000 0.197 150 G C 0.360 175.283 174.900 0.038 0.000 1.449 150 G CA 0.030 45.166 45.100 0.060 0.000 1.065 150 G HN 0.760 nan 8.290 nan 0.000 0.575 151 N N -0.822 117.889 118.700 0.018 0.000 2.313 151 N HA 0.092 4.832 4.740 -0.000 0.000 0.207 151 N C 0.153 175.670 175.510 0.010 0.000 1.141 151 N CA -0.171 52.885 53.050 0.009 0.000 0.830 151 N CB 0.313 38.801 38.487 0.001 0.000 1.008 151 N HN 0.284 nan 8.380 nan 0.000 0.481 152 R N -0.722 119.790 120.500 0.020 0.000 2.473 152 R HA 0.469 4.808 4.340 -0.000 0.000 0.303 152 R C 0.481 176.795 176.300 0.024 0.000 1.002 152 R CA -0.557 55.554 56.100 0.019 0.000 0.884 152 R CB 1.734 32.047 30.300 0.022 0.000 1.173 152 R HN 0.199 nan 8.270 nan 0.000 0.464 153 G N 1.942 110.749 108.800 0.012 0.000 2.688 153 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 153 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 153 G C 0.583 175.487 174.900 0.006 0.000 1.211 153 G CA 0.209 45.312 45.100 0.005 0.000 0.853 153 G HN 0.611 nan 8.290 nan 0.000 0.591 154 G N 0.488 109.287 108.800 -0.002 0.000 2.257 154 G HA2 0.233 4.193 3.960 -0.000 0.000 0.235 154 G HA3 0.233 4.193 3.960 -0.000 0.000 0.235 154 G C 0.507 175.419 174.900 0.021 0.000 1.225 154 G CA 0.110 45.211 45.100 0.001 0.000 0.878 154 G HN 0.536 nan 8.290 nan 0.000 0.505 155 E N 2.191 122.409 120.200 0.030 0.000 2.489 155 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 155 E C 2.195 178.790 176.600 -0.008 0.000 1.057 155 E CA 0.032 56.441 56.400 0.016 0.000 0.866 155 E CB 0.047 29.766 29.700 0.031 0.000 0.916 155 E HN 0.700 nan 8.360 nan 0.000 0.500 156 M N 0.558 120.154 119.600 -0.007 0.000 2.435 156 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 156 M C 2.202 178.413 176.300 -0.149 0.000 1.065 156 M CA 1.164 56.410 55.300 -0.090 0.000 1.076 156 M CB -0.288 32.280 32.600 -0.052 0.000 1.403 156 M HN 0.013 nan 8.290 nan 0.000 0.454 157 R N 1.203 121.651 120.500 -0.086 0.000 2.083 157 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 157 R C 2.249 178.492 176.300 -0.094 0.000 1.137 157 R CA 1.921 57.969 56.100 -0.086 0.000 0.951 157 R CB -0.078 30.191 30.300 -0.052 0.000 0.851 157 R HN 0.555 nan 8.270 nan 0.000 0.434 158 E N -0.141 120.014 120.200 -0.075 0.000 2.318 158 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 158 E C 1.925 178.473 176.600 -0.087 0.000 0.998 158 E CA 0.562 56.922 56.400 -0.066 0.000 0.859 158 E CB -0.031 29.646 29.700 -0.037 0.000 0.812 158 E HN 0.379 nan 8.360 nan 0.000 0.492 159 L N 0.946 122.099 121.223 -0.117 0.000 2.131 159 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 159 L C 1.159 177.851 176.870 -0.297 0.000 1.087 159 L CA 0.238 54.992 54.840 -0.144 0.000 0.767 159 L CB -0.079 41.931 42.059 -0.082 0.000 0.917 159 L HN 0.108 nan 8.230 nan 0.000 0.441 160 C N 0.566 119.611 119.300 -0.424 0.000 2.463 160 C HA 0.095 4.555 4.460 -0.000 0.000 0.380 160 C C 1.620 176.459 174.990 -0.252 0.000 1.264 160 C CA -1.042 57.681 59.018 -0.492 0.000 2.161 160 C CB 0.937 28.330 27.740 -0.578 0.000 2.515 160 C HN 0.403 nan 8.230 nan 0.000 0.565 161 D N 0.861 121.146 120.400 -0.191 0.000 2.234 161 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 161 D C 0.058 176.288 176.300 -0.116 0.000 0.962 161 D CA 1.306 55.236 54.000 -0.118 0.000 0.855 161 D CB 0.306 41.060 40.800 -0.077 0.000 0.951 161 D HN 0.473 nan 8.370 nan 0.000 0.500 162 L N 0.781 121.919 121.223 -0.141 0.000 2.464 162 L HA 0.396 4.735 4.340 -0.000 0.000 0.266 162 L C -1.336 175.429 176.870 -0.175 0.000 0.965 162 L CA -0.807 53.953 54.840 -0.133 0.000 0.833 162 L CB 2.897 44.895 42.059 -0.102 0.000 1.296 162 L HN -0.184 nan 8.230 nan 0.000 0.405 163 L N 4.335 125.453 121.223 -0.175 0.000 2.406 163 L HA 0.594 4.933 4.340 -0.000 0.000 0.272 163 L C -1.390 175.356 176.870 -0.208 0.000 0.980 163 L CA -0.095 54.629 54.840 -0.193 0.000 0.831 163 L CB 1.823 43.786 42.059 -0.159 0.000 1.253 163 L HN 0.436 nan 8.230 nan 0.000 0.406 164 L N 4.889 125.932 121.223 -0.300 0.000 2.272 164 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 164 L C -0.318 176.448 176.870 -0.174 0.000 1.032 164 L CA -0.365 54.282 54.840 -0.320 0.000 0.810 164 L CB 1.323 42.998 42.059 -0.641 0.000 1.205 164 L HN 0.590 nan 8.230 nan 0.000 0.422 165 E N 3.422 123.565 120.200 -0.095 0.000 2.101 165 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 165 E C -0.855 175.740 176.600 -0.007 0.000 0.897 165 E CA -0.635 55.750 56.400 -0.024 0.000 0.744 165 E CB 2.091 31.773 29.700 -0.029 0.000 1.140 165 E HN 0.259 nan 8.360 nan 0.000 0.419 166 V N 5.459 125.392 119.914 0.032 0.000 2.529 166 V HA 0.034 4.154 4.120 -0.000 0.000 0.292 166 V C -1.566 174.523 176.094 -0.009 0.000 1.028 166 V CA -1.086 61.217 62.300 0.006 0.000 1.074 166 V CB 0.220 32.029 31.823 -0.025 0.000 0.958 166 V HN 0.603 nan 8.190 nan 0.000 0.481 167 P HA 0.090 nan 4.420 nan 0.000 0.235 167 P C -0.175 177.117 177.300 -0.014 0.000 1.720 167 P CA 0.600 63.692 63.100 -0.012 0.000 1.003 167 P CB 0.376 32.068 31.700 -0.012 0.000 1.968 168 S N -0.016 115.674 115.700 -0.016 0.000 2.596 168 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 168 S C 0.102 174.695 174.600 -0.011 0.000 1.155 168 S CA -0.106 58.083 58.200 -0.017 0.000 0.827 168 S CB 1.195 64.378 63.200 -0.029 0.000 1.130 168 S HN 0.068 nan 8.310 nan 0.000 0.467 169 A N 1.165 123.981 122.820 -0.007 0.000 2.419 169 A HA 0.390 4.710 4.320 -0.000 0.000 0.233 169 A C -0.031 177.554 177.584 0.002 0.000 1.217 169 A CA 0.080 52.118 52.037 0.002 0.000 0.944 169 A CB -0.057 18.946 19.000 0.006 0.000 1.025 169 A HN 0.660 nan 8.150 nan 0.000 0.524 170 D N 0.175 120.572 120.400 -0.005 0.000 2.313 170 D HA 0.362 5.001 4.640 -0.000 0.000 0.239 170 D C 1.246 177.540 176.300 -0.011 0.000 1.142 170 D CA 0.411 54.410 54.000 -0.002 0.000 0.847 170 D CB 1.238 42.037 40.800 -0.002 0.000 1.082 170 D HN 0.102 nan 8.370 nan 0.000 0.480 171 T N 4.282 118.836 114.554 -0.000 0.000 2.597 171 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 171 T C -1.019 173.668 174.700 -0.021 0.000 1.053 171 T CA 1.417 63.515 62.100 -0.004 0.000 1.165 171 T CB -1.004 67.873 68.868 0.015 0.000 0.863 171 T HN 0.481 nan 8.240 nan 0.000 0.427 172 P HA -0.103 nan 4.420 nan 0.000 0.215 172 P C 1.537 178.815 177.300 -0.037 0.000 1.157 172 P CA 1.269 64.361 63.100 -0.013 0.000 0.874 172 P CB -0.058 31.644 31.700 0.004 0.000 0.790 173 K N -0.614 119.761 120.400 -0.041 0.000 2.097 173 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 173 K C 2.191 178.738 176.600 -0.090 0.000 1.050 173 K CA 1.058 57.313 56.287 -0.053 0.000 0.938 173 K CB -1.058 31.417 32.500 -0.042 0.000 0.718 173 K HN 0.273 nan 8.250 nan 0.000 0.442 174 I N 1.366 121.863 120.570 -0.121 0.000 2.286 174 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 174 I C 2.482 178.351 176.117 -0.413 0.000 1.115 174 I CA 1.252 62.403 61.300 -0.249 0.000 1.392 174 I CB -0.260 37.609 38.000 -0.217 0.000 1.065 174 I HN 0.219 nan 8.210 nan 0.000 0.418 175 Q N 0.648 120.312 119.800 -0.225 0.000 2.050 175 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 175 Q C 2.118 178.076 176.000 -0.070 0.000 0.980 175 Q CA 1.586 57.311 55.803 -0.131 0.000 0.840 175 Q CB -0.147 28.565 28.738 -0.043 0.000 0.898 175 Q HN 0.511 nan 8.270 nan 0.000 0.424 176 E N 0.082 120.245 120.200 -0.062 0.000 2.097 176 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 176 E C 2.022 178.614 176.600 -0.013 0.000 1.000 176 E CA 1.091 57.471 56.400 -0.032 0.000 0.804 176 E CB -0.321 29.363 29.700 -0.026 0.000 0.740 176 E HN 0.497 nan 8.360 nan 0.000 0.454 177 G N 0.167 108.946 108.800 -0.034 0.000 2.418 177 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 177 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 177 G C 1.073 176.067 174.900 0.157 0.000 1.158 177 G CA 1.098 46.212 45.100 0.022 0.000 0.771 177 G HN 0.357 nan 8.290 nan 0.000 0.545 178 H N -0.775 118.378 119.070 0.138 0.000 2.319 178 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 178 H C 2.500 177.905 175.328 0.128 0.000 1.092 178 H CA 0.810 57.027 56.048 0.282 0.000 1.302 178 H CB 0.015 29.987 29.762 0.349 0.000 1.373 178 H HN 0.266 nan 8.280 nan 0.000 0.497 179 L N 0.738 122.003 121.223 0.070 0.000 2.012 179 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 179 L C 2.317 179.032 176.870 -0.259 0.000 1.073 179 L CA 1.265 55.966 54.840 -0.231 0.000 0.748 179 L CB -0.675 41.215 42.059 -0.281 0.000 0.891 179 L HN 0.069 nan 8.230 nan 0.000 0.431 180 V N -0.325 119.562 119.914 -0.046 0.000 2.287 180 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 180 V C 2.560 178.716 176.094 0.103 0.000 1.053 180 V CA 2.182 64.515 62.300 0.055 0.000 1.027 180 V CB -0.563 31.308 31.823 0.080 0.000 0.646 180 V HN 0.457 nan 8.190 nan 0.000 0.447 181 L N 0.044 121.351 121.223 0.140 0.000 2.156 181 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 181 L C 2.603 179.607 176.870 0.224 0.000 1.095 181 L CA 1.360 56.301 54.840 0.168 0.000 0.770 181 L CB -1.106 41.044 42.059 0.150 0.000 0.914 181 L HN 0.472 nan 8.230 nan 0.000 0.439 182 G N -0.886 108.049 108.800 0.225 0.000 2.421 182 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 182 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 182 G C 1.243 176.194 174.900 0.084 0.000 1.171 182 G CA 0.715 45.902 45.100 0.145 0.000 0.775 182 G HN 0.417 nan 8.290 nan 0.000 0.543 183 H N 0.210 119.295 119.070 0.026 0.000 2.289 183 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 183 H C 2.666 177.870 175.328 -0.207 0.000 1.091 183 H CA 1.187 57.190 56.048 -0.075 0.000 1.274 183 H CB -0.052 29.818 29.762 0.180 0.000 1.364 183 H HN 0.288 nan 8.280 nan 0.000 0.490 184 I N 0.111 120.751 120.570 0.116 0.000 2.163 184 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 184 I C 2.348 178.458 176.117 -0.011 0.000 1.085 184 I CA 0.917 62.250 61.300 0.056 0.000 1.347 184 I CB -0.284 37.766 38.000 0.083 0.000 1.044 184 I HN 0.120 nan 8.210 nan 0.000 0.408 185 V N 0.261 120.194 119.914 0.032 0.000 2.392 185 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 185 V C 2.630 178.697 176.094 -0.044 0.000 1.059 185 V CA 1.823 64.154 62.300 0.052 0.000 1.051 185 V CB -0.541 31.381 31.823 0.165 0.000 0.658 185 V HN 0.574 nan 8.190 nan 0.000 0.455 186 C N 0.371 119.563 119.300 -0.181 0.000 2.442 186 C HA -0.095 4.364 4.460 -0.000 0.000 0.279 186 C C 2.981 177.664 174.990 -0.512 0.000 1.237 186 C CA 1.002 59.735 59.018 -0.476 0.000 1.722 186 C CB -1.664 25.609 27.740 -0.779 0.000 2.056 186 C HN 0.680 nan 8.230 nan 0.000 0.469 187 G N 0.336 108.789 108.800 -0.579 0.000 2.529 187 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 187 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 187 G C 1.537 176.451 174.900 0.023 0.000 1.177 187 G CA 1.102 46.135 45.100 -0.112 0.000 0.773 187 G HN 0.554 nan 8.290 nan 0.000 0.573 188 L N -0.040 121.177 121.223 -0.010 0.000 2.046 188 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 188 L C 3.051 179.943 176.870 0.037 0.000 1.077 188 L CA 0.668 55.532 54.840 0.040 0.000 0.747 188 L CB -0.500 41.572 42.059 0.023 0.000 0.896 188 L HN 0.136 nan 8.230 nan 0.000 0.432 189 V N -0.268 119.617 119.914 -0.049 0.000 2.307 189 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 189 V C 2.450 178.477 176.094 -0.112 0.000 1.045 189 V CA 1.908 64.153 62.300 -0.092 0.000 1.024 189 V CB -0.449 31.274 31.823 -0.167 0.000 0.651 189 V HN 0.497 nan 8.190 nan 0.000 0.449 190 E N -0.362 119.762 120.200 -0.126 0.000 2.070 190 E HA -0.326 4.024 4.350 -0.000 0.000 0.197 190 E C 2.337 179.055 176.600 0.196 0.000 1.004 190 E CA 1.864 58.255 56.400 -0.015 0.000 0.805 190 E CB -0.282 29.383 29.700 -0.059 0.000 0.744 190 E HN 0.740 nan 8.360 nan 0.000 0.451 191 H N -0.295 118.879 119.070 0.172 0.000 2.326 191 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 191 H C 2.291 177.691 175.328 0.120 0.000 1.081 191 H CA 1.669 57.862 56.048 0.243 0.000 1.334 191 H CB -0.111 29.763 29.762 0.186 0.000 1.385 191 H HN 0.206 nan 8.280 nan 0.000 0.504 192 S N -0.052 115.713 115.700 0.109 0.000 2.370 192 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 192 S C 2.325 176.857 174.600 -0.112 0.000 1.033 192 S CA 1.387 59.593 58.200 0.010 0.000 1.011 192 S CB -0.279 62.933 63.200 0.020 0.000 0.852 192 S HN 0.442 nan 8.310 nan 0.000 0.457 193 I N -1.025 119.424 120.570 -0.202 0.000 2.480 193 I HA 0.076 4.246 4.170 -0.000 0.000 0.251 193 I C 1.048 176.880 176.117 -0.475 0.000 1.124 193 I CA 0.999 62.033 61.300 -0.442 0.000 1.444 193 I CB -0.040 37.511 38.000 -0.749 0.000 1.098 193 I HN 0.291 nan 8.210 nan 0.000 0.428 194 F N 0.249 120.234 119.950 0.058 0.000 2.706 194 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 194 F C 1.524 177.382 175.800 0.098 0.000 1.096 194 F CA -0.623 57.457 58.000 0.134 0.000 1.219 194 F CB 0.157 39.309 39.000 0.252 0.000 1.051 194 F HN -0.105 nan 8.300 nan 0.000 0.568 195 G N 0.000 108.810 108.800 0.016 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 44.898 45.100 -0.336 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925