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_F 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 0.000 176.343 176.300 0.072 0.000 0.893 4 R CA 0.000 56.127 56.100 0.045 0.000 0.921 4 R CB 0.000 30.315 30.300 0.026 0.000 0.687 5 E N 2.012 122.243 120.200 0.051 0.000 2.077 5 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 5 E C 1.899 178.575 176.600 0.127 0.000 0.989 5 E CA 1.449 57.891 56.400 0.070 0.000 0.800 5 E CB -0.036 29.670 29.700 0.009 0.000 0.746 5 E HN 0.209 nan 8.360 nan 0.000 0.452 6 L N 0.656 121.926 121.223 0.079 0.000 2.127 6 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 6 L C 2.392 179.307 176.870 0.074 0.000 1.089 6 L CA 1.177 56.060 54.840 0.071 0.000 0.757 6 L CB -0.644 41.441 42.059 0.043 0.000 0.899 6 L HN 0.193 nan 8.230 nan 0.000 0.434 7 T N -1.617 112.984 114.554 0.078 0.000 2.904 7 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 7 T C 1.659 176.406 174.700 0.079 0.000 1.059 7 T CA 0.850 62.987 62.100 0.062 0.000 1.137 7 T CB -0.317 68.584 68.868 0.056 0.000 0.879 7 T HN 0.314 nan 8.240 nan 0.000 0.467 8 Y N 2.076 122.378 120.300 0.004 0.000 2.114 8 Y HA -0.187 4.363 4.550 -0.000 0.000 0.282 8 Y C 1.911 177.813 175.900 0.004 0.000 1.165 8 Y CA 1.034 59.136 58.100 0.004 0.000 1.148 8 Y CB -0.561 37.901 38.460 0.004 0.000 0.972 8 Y HN 0.174 nan 8.280 nan 0.000 0.504 9 I N -0.225 120.359 120.570 0.024 0.000 2.127 9 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 9 I C 2.529 178.581 176.117 -0.109 0.000 1.075 9 I CA 2.096 63.361 61.300 -0.059 0.000 1.334 9 I CB -0.925 37.100 38.000 0.043 0.000 1.040 9 I HN 0.395 nan 8.210 nan 0.000 0.405 10 T N -1.129 113.391 114.554 -0.056 0.000 2.737 10 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 10 T C 1.757 176.410 174.700 -0.078 0.000 1.038 10 T CA 1.323 63.393 62.100 -0.050 0.000 1.144 10 T CB -0.592 68.264 68.868 -0.020 0.000 0.866 10 T HN 0.191 nan 8.240 nan 0.000 0.434 11 N N 1.793 120.438 118.700 -0.092 0.000 2.094 11 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 11 N C 2.230 177.650 175.510 -0.150 0.000 1.023 11 N CA 1.568 54.557 53.050 -0.102 0.000 0.857 11 N CB -0.756 37.681 38.487 -0.084 0.000 1.013 11 N HN 0.462 nan 8.380 nan 0.000 0.426 12 S N 0.861 116.404 115.700 -0.262 0.000 2.368 12 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 12 S C 2.101 176.616 174.600 -0.142 0.000 1.030 12 S CA 0.660 58.704 58.200 -0.260 0.000 0.999 12 S CB -0.152 62.798 63.200 -0.415 0.000 0.844 12 S HN 0.286 nan 8.310 nan 0.000 0.459 13 I N 1.596 122.097 120.570 -0.114 0.000 2.252 13 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 13 I C 2.685 178.773 176.117 -0.049 0.000 1.102 13 I CA 0.979 62.240 61.300 -0.064 0.000 1.385 13 I CB -0.490 37.483 38.000 -0.046 0.000 1.064 13 I HN 0.254 nan 8.210 nan 0.000 0.414 14 A N 0.527 123.316 122.820 -0.052 0.000 1.902 14 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 14 A C 2.223 179.785 177.584 -0.036 0.000 1.181 14 A CA 2.042 54.056 52.037 -0.037 0.000 0.623 14 A CB -0.541 18.438 19.000 -0.034 0.000 0.818 14 A HN 0.381 nan 8.150 nan 0.000 0.443 15 E N 0.199 120.370 120.200 -0.048 0.000 2.153 15 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 15 E C 1.949 178.528 176.600 -0.035 0.000 0.988 15 E CA 1.357 57.732 56.400 -0.041 0.000 0.811 15 E CB -0.422 29.248 29.700 -0.051 0.000 0.746 15 E HN 0.485 nan 8.360 nan 0.000 0.466 16 A N 0.502 123.299 122.820 -0.038 0.000 1.858 16 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 16 A C 2.240 179.815 177.584 -0.015 0.000 1.190 16 A CA 1.804 53.825 52.037 -0.027 0.000 0.617 16 A CB -0.861 18.123 19.000 -0.026 0.000 0.827 16 A HN 0.420 nan 8.150 nan 0.000 0.443 17 Q N -0.677 119.114 119.800 -0.014 0.000 2.096 17 Q HA -0.301 4.039 4.340 -0.000 0.000 0.208 17 Q C 2.310 178.306 176.000 -0.007 0.000 0.993 17 Q CA 2.311 58.110 55.803 -0.007 0.000 0.862 17 Q CB -0.145 28.588 28.738 -0.008 0.000 0.915 17 Q HN 0.630 nan 8.270 nan 0.000 0.416 18 R N -0.809 119.684 120.500 -0.011 0.000 2.081 18 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 18 R C 2.238 178.533 176.300 -0.009 0.000 1.131 18 R CA 1.415 57.509 56.100 -0.010 0.000 0.960 18 R CB -0.211 30.081 30.300 -0.013 0.000 0.856 18 R HN 0.176 nan 8.270 nan 0.000 0.436 19 V N 0.792 120.699 119.914 -0.012 0.000 2.287 19 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 19 V C 2.326 178.418 176.094 -0.004 0.000 1.053 19 V CA 1.748 64.041 62.300 -0.011 0.000 1.027 19 V CB -0.363 31.450 31.823 -0.017 0.000 0.646 19 V HN 0.359 nan 8.190 nan 0.000 0.447 20 M N -0.157 119.443 119.600 0.001 0.000 2.080 20 M HA -0.148 4.331 4.480 -0.000 0.000 0.260 20 M C 2.430 178.734 176.300 0.006 0.000 1.068 20 M CA 2.325 57.630 55.300 0.009 0.000 1.109 20 M CB -1.751 30.857 32.600 0.014 0.000 1.342 20 M HN 0.399 nan 8.290 nan 0.000 0.405 21 A N 0.442 123.264 122.820 0.003 0.000 1.883 21 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 21 A C 2.490 180.074 177.584 -0.001 0.000 1.186 21 A CA 2.437 54.475 52.037 0.001 0.000 0.624 21 A CB -1.053 17.946 19.000 -0.001 0.000 0.822 21 A HN 0.496 nan 8.150 nan 0.000 0.444 22 A N -0.773 122.046 122.820 -0.003 0.000 1.933 22 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 22 A C 2.268 179.849 177.584 -0.006 0.000 1.175 22 A CA 1.834 53.868 52.037 -0.005 0.000 0.628 22 A CB -0.525 18.471 19.000 -0.007 0.000 0.814 22 A HN 0.547 nan 8.150 nan 0.000 0.444 23 M N -1.429 118.169 119.600 -0.003 0.000 2.132 23 M HA -0.077 4.402 4.480 -0.000 0.000 0.263 23 M C 2.151 178.450 176.300 -0.002 0.000 1.065 23 M CA 1.198 56.496 55.300 -0.003 0.000 1.122 23 M CB -0.374 32.228 32.600 0.003 0.000 1.365 23 M HN 0.453 nan 8.290 nan 0.000 0.411 24 L N 0.612 121.836 121.223 0.002 0.000 2.187 24 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 24 L C 2.137 179.007 176.870 -0.001 0.000 1.100 24 L CA 1.755 56.597 54.840 0.003 0.000 0.765 24 L CB -0.507 41.556 42.059 0.007 0.000 0.904 24 L HN 0.191 nan 8.230 nan 0.000 0.437 25 A N -2.022 120.796 122.820 -0.003 0.000 2.308 25 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 25 A C 0.634 178.213 177.584 -0.009 0.000 1.216 25 A CA 0.070 52.104 52.037 -0.005 0.000 0.864 25 A CB -0.411 18.586 19.000 -0.005 0.000 0.902 25 A HN 0.377 nan 8.150 nan 0.000 0.499 26 D N 0.421 120.815 120.400 -0.011 0.000 2.479 26 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 26 D C 0.635 176.924 176.300 -0.018 0.000 1.131 26 D CA -0.179 53.812 54.000 -0.016 0.000 0.916 26 D CB 0.531 41.320 40.800 -0.019 0.000 1.022 26 D HN 0.154 nan 8.370 nan 0.000 0.515 27 E N 2.706 122.896 120.200 -0.017 0.000 2.204 27 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 27 E C 1.594 178.180 176.600 -0.024 0.000 0.989 27 E CA 0.495 56.885 56.400 -0.018 0.000 0.824 27 E CB 0.321 30.012 29.700 -0.014 0.000 0.756 27 E HN 0.542 nan 8.360 nan 0.000 0.477 28 R N 0.256 120.739 120.500 -0.028 0.000 2.066 28 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 28 R C 2.608 178.881 176.300 -0.045 0.000 1.131 28 R CA 0.757 56.836 56.100 -0.035 0.000 0.955 28 R CB -0.480 29.798 30.300 -0.036 0.000 0.851 28 R HN 0.187 nan 8.270 nan 0.000 0.432 29 L N 1.274 122.469 121.223 -0.046 0.000 1.989 29 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 29 L C 2.168 179.005 176.870 -0.055 0.000 1.071 29 L CA 1.488 56.292 54.840 -0.060 0.000 0.749 29 L CB -0.268 41.760 42.059 -0.052 0.000 0.890 29 L HN 0.194 nan 8.230 nan 0.000 0.431 30 L N -0.093 121.108 121.223 -0.036 0.000 2.042 30 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 30 L C 2.890 179.743 176.870 -0.029 0.000 1.076 30 L CA 1.254 56.078 54.840 -0.027 0.000 0.749 30 L CB -1.073 40.976 42.059 -0.016 0.000 0.893 30 L HN 0.384 nan 8.230 nan 0.000 0.432 31 A N -0.267 122.534 122.820 -0.031 0.000 1.972 31 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 31 A C 2.356 179.916 177.584 -0.039 0.000 1.169 31 A CA 2.251 54.270 52.037 -0.030 0.000 0.635 31 A CB -0.788 18.195 19.000 -0.028 0.000 0.810 31 A HN 0.417 nan 8.150 nan 0.000 0.446 32 T N -0.524 113.996 114.554 -0.056 0.000 2.857 32 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 32 T C 1.877 176.530 174.700 -0.078 0.000 1.048 32 T CA 1.294 63.349 62.100 -0.075 0.000 1.139 32 T CB -0.369 68.436 68.868 -0.105 0.000 0.874 32 T HN 0.152 nan 8.240 nan 0.000 0.455 33 V N 2.178 122.048 119.914 -0.074 0.000 2.282 33 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 33 V C 2.686 178.766 176.094 -0.022 0.000 1.057 33 V CA 2.016 64.283 62.300 -0.055 0.000 1.032 33 V CB -0.624 31.178 31.823 -0.034 0.000 0.645 33 V HN 0.320 nan 8.190 nan 0.000 0.447 34 R N 1.030 121.519 120.500 -0.018 0.000 2.103 34 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 34 R C 2.122 178.418 176.300 -0.006 0.000 1.142 34 R CA 1.987 58.083 56.100 -0.007 0.000 0.960 34 R CB -0.547 29.748 30.300 -0.008 0.000 0.858 34 R HN 0.509 nan 8.270 nan 0.000 0.439 35 K N -0.591 119.798 120.400 -0.018 0.000 2.103 35 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 35 K C 2.001 178.594 176.600 -0.011 0.000 1.052 35 K CA 1.229 57.505 56.287 -0.018 0.000 0.945 35 K CB -0.021 32.461 32.500 -0.031 0.000 0.722 35 K HN -0.005 nan 8.250 nan 0.000 0.443 36 V N 1.658 121.563 119.914 -0.016 0.000 2.261 36 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 36 V C 2.385 178.505 176.094 0.042 0.000 1.047 36 V CA 2.152 64.456 62.300 0.006 0.000 1.015 36 V CB -0.726 31.098 31.823 0.001 0.000 0.642 36 V HN 0.364 nan 8.190 nan 0.000 0.446 37 A N -0.085 122.762 122.820 0.045 0.000 1.908 37 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 37 A C 1.982 179.592 177.584 0.043 0.000 1.181 37 A CA 2.241 54.313 52.037 0.058 0.000 0.627 37 A CB -0.722 18.302 19.000 0.040 0.000 0.818 37 A HN 0.558 nan 8.150 nan 0.000 0.445 38 D N -0.111 120.304 120.400 0.024 0.000 2.144 38 D HA -0.025 4.614 4.640 -0.000 0.000 0.199 38 D C 2.221 178.531 176.300 0.017 0.000 0.984 38 D CA 1.399 55.408 54.000 0.015 0.000 0.834 38 D CB -0.424 40.380 40.800 0.006 0.000 0.955 38 D HN 0.440 nan 8.370 nan 0.000 0.465 39 A N 0.391 123.222 122.820 0.019 0.000 1.877 39 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 39 A C 2.548 180.151 177.584 0.031 0.000 1.186 39 A CA 1.450 53.498 52.037 0.017 0.000 0.620 39 A CB -0.978 18.029 19.000 0.012 0.000 0.822 39 A HN 0.362 nan 8.150 nan 0.000 0.443 40 C N -0.586 118.748 119.300 0.057 0.000 2.429 40 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 40 C C 2.558 177.593 174.990 0.074 0.000 1.262 40 C CA 0.892 59.963 59.018 0.089 0.000 1.733 40 C CB -1.427 26.422 27.740 0.181 0.000 2.010 40 C HN 0.619 nan 8.230 nan 0.000 0.483 41 I N 1.584 122.182 120.570 0.048 0.000 2.163 41 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 41 I C 2.768 178.885 176.117 -0.001 0.000 1.085 41 I CA 1.797 63.102 61.300 0.008 0.000 1.347 41 I CB -0.559 37.436 38.000 -0.008 0.000 1.044 41 I HN 0.305 nan 8.210 nan 0.000 0.408 42 A N -0.437 122.386 122.820 0.005 0.000 1.930 42 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 42 A C 2.473 180.060 177.584 0.005 0.000 1.175 42 A CA 1.988 54.026 52.037 0.001 0.000 0.627 42 A CB -0.737 18.264 19.000 0.001 0.000 0.815 42 A HN 0.400 nan 8.150 nan 0.000 0.443 43 S N -0.161 115.547 115.700 0.013 0.000 2.348 43 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 43 S C 1.931 176.541 174.600 0.017 0.000 1.033 43 S CA 1.577 59.786 58.200 0.015 0.000 1.010 43 S CB -0.515 62.697 63.200 0.020 0.000 0.891 43 S HN 0.481 nan 8.310 nan 0.000 0.442 44 I N 1.676 122.261 120.570 0.025 0.000 2.226 44 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 44 I C 2.754 178.873 176.117 0.004 0.000 1.100 44 I CA 1.135 62.450 61.300 0.026 0.000 1.374 44 I CB -0.522 37.501 38.000 0.039 0.000 1.057 44 I HN 0.403 nan 8.210 nan 0.000 0.413 45 A N -0.145 122.668 122.820 -0.010 0.000 2.070 45 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 45 A C 2.240 179.820 177.584 -0.006 0.000 1.159 45 A CA 1.432 53.458 52.037 -0.018 0.000 0.656 45 A CB -0.396 18.589 19.000 -0.025 0.000 0.800 45 A HN 0.529 nan 8.150 nan 0.000 0.453 46 Q N -0.892 118.908 119.800 0.001 0.000 2.247 46 Q HA 0.263 4.603 4.340 -0.000 0.000 0.204 46 Q C 0.803 176.807 176.000 0.008 0.000 0.872 46 Q CA 1.022 56.827 55.803 0.003 0.000 0.951 46 Q CB 0.034 28.773 28.738 0.003 0.000 1.099 46 Q HN 0.993 nan 8.270 nan 0.000 0.501 47 G N 0.006 108.813 108.800 0.011 0.000 2.163 47 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 47 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 47 G C 0.350 175.260 174.900 0.018 0.000 0.991 47 G CA -0.093 45.017 45.100 0.016 0.000 0.653 47 G HN 0.670 nan 8.290 nan 0.000 0.518 48 G N -0.240 108.571 108.800 0.017 0.000 2.543 48 G HA2 0.758 4.717 3.960 -0.000 0.000 0.290 48 G HA3 0.758 4.717 3.960 -0.000 0.000 0.290 48 G C 0.021 174.935 174.900 0.022 0.000 1.310 48 G CA 0.127 45.236 45.100 0.016 0.000 1.025 48 G HN 1.074 nan 8.290 nan 0.000 0.502 49 K N -2.527 117.880 120.400 0.012 0.000 2.495 49 K HA 0.691 5.011 4.320 -0.000 0.000 0.268 49 K C -1.760 174.827 176.600 -0.022 0.000 1.008 49 K CA -0.932 55.359 56.287 0.008 0.000 0.882 49 K CB 2.097 34.599 32.500 0.003 0.000 1.443 49 K HN 0.250 nan 8.250 nan 0.000 0.447 50 V N 2.223 122.097 119.914 -0.067 0.000 2.417 50 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 50 V C -0.550 175.454 176.094 -0.151 0.000 1.024 50 V CA -0.829 61.390 62.300 -0.135 0.000 0.861 50 V CB 1.048 32.699 31.823 -0.287 0.000 0.985 50 V HN 0.550 nan 8.190 nan 0.000 0.436 51 L N 5.778 126.929 121.223 -0.120 0.000 2.325 51 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 51 L C -0.968 175.815 176.870 -0.145 0.000 1.023 51 L CA -0.651 54.119 54.840 -0.116 0.000 0.811 51 L CB 1.679 43.691 42.059 -0.079 0.000 1.249 51 L HN 0.393 nan 8.230 nan 0.000 0.431 52 L N 2.349 123.480 121.223 -0.153 0.000 2.381 52 L HA 0.909 5.249 4.340 -0.000 0.000 0.268 52 L C -0.320 176.414 176.870 -0.227 0.000 0.997 52 L CA -0.263 54.484 54.840 -0.156 0.000 0.818 52 L CB 2.028 44.019 42.059 -0.113 0.000 1.310 52 L HN 0.708 nan 8.230 nan 0.000 0.416 53 A N 1.018 123.663 122.820 -0.292 0.000 2.486 53 A HA 0.989 5.309 4.320 -0.000 0.000 0.300 53 A C -0.529 176.772 177.584 -0.471 0.000 1.048 53 A CA 0.006 51.643 52.037 -0.667 0.000 0.696 53 A CB 1.843 20.240 19.000 -1.005 0.000 1.278 53 A HN 0.869 nan 8.150 nan 0.000 0.405 54 G N 0.903 109.369 108.800 -0.557 0.000 2.547 54 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 54 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 54 G C -1.845 173.051 174.900 -0.006 0.000 1.471 54 G CA -0.805 44.175 45.100 -0.199 0.000 0.798 54 G HN 0.676 nan 8.290 nan 0.000 0.504 55 N N -0.180 118.583 118.700 0.106 0.000 2.430 55 N HA 0.596 5.336 4.740 -0.000 0.000 0.298 55 N C 1.019 176.587 175.510 0.095 0.000 1.130 55 N CA 0.471 53.627 53.050 0.177 0.000 0.894 55 N CB 2.047 40.666 38.487 0.220 0.000 1.209 55 N HN 1.362 nan 8.380 nan 0.000 0.503 56 G N 1.444 110.302 108.800 0.096 0.000 2.660 56 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.321 56 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.321 56 G C 1.090 176.005 174.900 0.024 0.000 1.246 56 G CA 0.749 45.884 45.100 0.059 0.000 1.000 56 G HN 0.705 nan 8.290 nan 0.000 0.550 57 G N -0.588 108.222 108.800 0.016 0.000 2.469 57 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 57 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 57 G C 2.099 176.964 174.900 -0.058 0.000 1.150 57 G CA 2.260 47.356 45.100 -0.008 0.000 0.763 57 G HN 1.398 nan 8.290 nan 0.000 0.561 58 S N 0.995 116.655 115.700 -0.067 0.000 2.507 58 S HA 0.166 4.636 4.470 -0.000 0.000 0.235 58 S C 2.546 176.982 174.600 -0.274 0.000 0.988 58 S CA 0.847 58.918 58.200 -0.215 0.000 0.944 58 S CB -0.063 63.076 63.200 -0.102 0.000 0.762 58 S HN 0.608 nan 8.310 nan 0.000 0.526 59 A N 1.787 124.537 122.820 -0.115 0.000 1.929 59 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 59 A C 2.374 179.899 177.584 -0.098 0.000 1.176 59 A CA 1.285 53.272 52.037 -0.083 0.000 0.628 59 A CB -1.013 18.000 19.000 0.023 0.000 0.816 59 A HN 0.507 nan 8.150 nan 0.000 0.444 60 A N 0.375 123.150 122.820 -0.074 0.000 1.902 60 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 60 A C 1.728 179.271 177.584 -0.068 0.000 1.181 60 A CA 2.022 54.034 52.037 -0.043 0.000 0.623 60 A CB -0.633 18.362 19.000 -0.007 0.000 0.818 60 A HN 0.439 nan 8.150 nan 0.000 0.443 61 D N 0.004 120.286 120.400 -0.198 0.000 2.144 61 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 61 D C 2.212 178.305 176.300 -0.344 0.000 0.984 61 D CA 1.420 55.234 54.000 -0.310 0.000 0.834 61 D CB -0.433 40.038 40.800 -0.548 0.000 0.955 61 D HN 0.424 nan 8.370 nan 0.000 0.465 62 A N 1.097 123.657 122.820 -0.433 0.000 1.908 62 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 62 A C 2.131 179.646 177.584 -0.115 0.000 1.181 62 A CA 2.226 54.089 52.037 -0.290 0.000 0.627 62 A CB -0.771 18.080 19.000 -0.249 0.000 0.818 62 A HN 0.452 nan 8.150 nan 0.000 0.445 63 Q N -1.784 117.976 119.800 -0.066 0.000 2.269 63 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 63 Q C 1.859 177.886 176.000 0.044 0.000 0.946 63 Q CA 1.305 57.099 55.803 -0.014 0.000 0.877 63 Q CB -0.671 28.058 28.738 -0.015 0.000 0.963 63 Q HN 0.833 nan 8.270 nan 0.000 0.472 64 H N 0.913 119.960 119.070 -0.039 0.000 2.265 64 H HA -0.171 4.385 4.556 -0.000 0.000 0.293 64 H C 1.777 177.144 175.328 0.064 0.000 1.089 64 H CA 2.351 58.407 56.048 0.015 0.000 1.244 64 H CB 0.163 29.919 29.762 -0.010 0.000 1.355 64 H HN 0.226 nan 8.280 nan 0.000 0.485 65 I N 0.766 121.481 120.570 0.242 0.000 2.179 65 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 65 I C 2.851 179.091 176.117 0.206 0.000 1.088 65 I CA 1.288 62.719 61.300 0.219 0.000 1.357 65 I CB -1.842 36.205 38.000 0.078 0.000 1.051 65 I HN 0.453 nan 8.210 nan 0.000 0.409 66 A N 1.210 124.067 122.820 0.062 0.000 1.892 66 A HA -0.185 4.134 4.320 -0.000 0.000 0.218 66 A C 2.533 180.197 177.584 0.133 0.000 1.188 66 A CA 2.191 54.249 52.037 0.035 0.000 0.631 66 A CB -1.467 17.519 19.000 -0.023 0.000 0.822 66 A HN 0.444 nan 8.150 nan 0.000 0.447 67 G N -0.765 108.101 108.800 0.110 0.000 2.442 67 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 67 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 67 G C 1.405 176.392 174.900 0.145 0.000 1.141 67 G CA 1.068 46.225 45.100 0.096 0.000 0.763 67 G HN 0.685 nan 8.290 nan 0.000 0.554 68 E N -0.792 119.545 120.200 0.228 0.000 2.371 68 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 68 E C 1.896 178.619 176.600 0.205 0.000 1.012 68 E CA -0.093 56.456 56.400 0.248 0.000 0.860 68 E CB -0.074 29.850 29.700 0.373 0.000 0.811 68 E HN 0.542 nan 8.360 nan 0.000 0.502 69 F N -0.201 119.788 119.950 0.065 0.000 2.187 69 F HA -0.154 4.373 4.527 -0.000 0.000 0.295 69 F C 2.126 177.956 175.800 0.051 0.000 1.091 69 F CA 0.685 58.715 58.000 0.050 0.000 1.308 69 F CB 0.189 39.209 39.000 0.034 0.000 1.030 69 F HN -0.116 nan 8.300 nan 0.000 0.487 70 V N -2.023 118.028 119.914 0.229 0.000 2.446 70 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 70 V C 1.974 178.109 176.094 0.068 0.000 1.039 70 V CA 1.553 63.933 62.300 0.133 0.000 1.045 70 V CB -0.045 31.838 31.823 0.101 0.000 0.681 70 V HN 0.233 nan 8.190 nan 0.000 0.459 71 S N -1.129 114.606 115.700 0.059 0.000 2.349 71 S HA 0.230 4.700 4.470 -0.000 0.000 0.167 71 S C 0.860 175.453 174.600 -0.011 0.000 1.027 71 S CA 0.198 58.408 58.200 0.017 0.000 1.284 71 S CB 0.216 63.426 63.200 0.017 0.000 0.774 71 S HN 0.384 nan 8.310 nan 0.000 0.448 72 R N -0.697 119.803 120.500 0.000 0.000 2.626 72 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 72 R C -0.692 175.631 176.300 0.037 0.000 1.031 72 R CA -0.339 55.737 56.100 -0.040 0.000 0.898 72 R CB 1.203 31.463 30.300 -0.066 0.000 1.222 72 R HN 0.534 nan 8.270 nan 0.000 0.455 73 F N 1.895 121.748 119.950 -0.161 0.000 2.394 73 F HA 0.330 4.857 4.527 -0.000 0.000 0.269 73 F C 1.354 177.095 175.800 -0.099 0.000 1.012 73 F CA 1.255 59.188 58.000 -0.113 0.000 1.138 73 F CB 0.393 39.324 39.000 -0.115 0.000 1.140 73 F HN 0.599 nan 8.300 nan 0.000 0.623 74 A N -0.829 121.897 122.820 -0.157 0.000 2.192 74 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 74 A C -0.464 177.183 177.584 0.106 0.000 1.220 74 A CA 0.270 52.241 52.037 -0.111 0.000 0.900 74 A CB -0.370 18.711 19.000 0.134 0.000 0.937 74 A HN 0.487 nan 8.150 nan 0.000 0.487 75 F N -2.962 116.993 119.950 0.008 0.000 2.713 75 F HA 0.648 5.174 4.527 -0.000 0.000 0.311 75 F C -1.813 173.972 175.800 -0.025 0.000 1.141 75 F CA -1.788 56.208 58.000 -0.007 0.000 0.939 75 F CB 0.104 39.113 39.000 0.015 0.000 1.325 75 F HN -0.230 nan 8.300 nan 0.000 0.453 76 D N 1.540 122.047 120.400 0.178 0.000 2.390 76 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 76 D C -0.259 176.051 176.300 0.015 0.000 1.144 76 D CA 0.490 54.508 54.000 0.030 0.000 0.880 76 D CB 0.748 41.566 40.800 0.031 0.000 1.182 76 D HN 0.745 nan 8.370 nan 0.000 0.451 77 R N 1.133 121.508 120.500 -0.208 0.000 2.835 77 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 77 R C -2.978 173.001 176.300 -0.534 0.000 1.013 77 R CA -1.329 54.503 56.100 -0.447 0.000 0.876 77 R CB -1.184 28.681 30.300 -0.726 0.000 1.348 77 R HN 0.081 nan 8.270 nan 0.000 0.453 78 P HA 0.297 nan 4.420 nan 0.000 0.272 78 P C -0.183 176.971 177.300 -0.242 0.000 1.240 78 P CA -0.187 62.674 63.100 -0.398 0.000 0.791 78 P CB 0.413 31.959 31.700 -0.256 0.000 0.978 79 G N 0.754 109.524 108.800 -0.050 0.000 2.491 79 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 79 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 79 G C -0.650 174.344 174.900 0.156 0.000 1.266 79 G CA -0.429 44.696 45.100 0.041 0.000 0.844 79 G HN 0.359 nan 8.290 nan 0.000 0.571 80 L N 2.129 123.470 121.223 0.197 0.000 2.334 80 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 80 L C -1.989 175.026 176.870 0.241 0.000 1.020 80 L CA -2.077 52.914 54.840 0.252 0.000 0.812 80 L CB 2.576 44.789 42.059 0.256 0.000 1.264 80 L HN 0.315 nan 8.230 nan 0.000 0.439 81 P HA 0.271 nan 4.420 nan 0.000 0.266 81 P C -1.237 176.114 177.300 0.085 0.000 1.586 81 P CA -0.074 63.100 63.100 0.124 0.000 1.088 81 P CB 0.698 32.451 31.700 0.088 0.000 1.584 82 A N 2.653 125.505 122.820 0.053 0.000 2.414 82 A HA 0.735 5.055 4.320 -0.000 0.000 0.306 82 A C -1.085 176.462 177.584 -0.061 0.000 1.054 82 A CA -0.706 51.275 52.037 -0.094 0.000 0.724 82 A CB 1.628 20.453 19.000 -0.292 0.000 1.267 82 A HN 0.202 nan 8.150 nan 0.000 0.418 83 V N 1.303 121.163 119.914 -0.090 0.000 2.569 83 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 83 V C 0.352 176.401 176.094 -0.074 0.000 1.044 83 V CA -0.450 61.816 62.300 -0.057 0.000 0.874 83 V CB 1.459 33.261 31.823 -0.035 0.000 1.002 83 V HN 1.342 nan 8.190 nan 0.000 0.424 84 A N 5.026 127.811 122.820 -0.058 0.000 2.362 84 A HA 0.677 4.997 4.320 -0.000 0.000 0.276 84 A C 0.456 178.022 177.584 -0.030 0.000 1.153 84 A CA -0.304 51.695 52.037 -0.064 0.000 0.813 84 A CB 0.245 19.212 19.000 -0.054 0.000 1.081 84 A HN 0.928 nan 8.150 nan 0.000 0.507 85 L N 2.666 123.869 121.223 -0.033 0.000 2.672 85 L HA 0.086 4.425 4.340 -0.000 0.000 0.236 85 L C 1.406 178.386 176.870 0.183 0.000 1.186 85 L CA 0.745 55.624 54.840 0.064 0.000 0.977 85 L CB -0.531 41.587 42.059 0.099 0.000 1.203 85 L HN 0.921 nan 8.230 nan 0.000 0.448 86 T N -6.433 108.181 114.554 0.100 0.000 3.145 86 T HA 0.048 4.398 4.350 -0.000 0.000 0.281 86 T C 1.335 176.077 174.700 0.069 0.000 1.003 86 T CA 0.385 62.574 62.100 0.147 0.000 0.901 86 T CB 0.139 69.048 68.868 0.068 0.000 1.112 86 T HN 0.281 nan 8.240 nan 0.000 0.535 87 T N -2.247 112.331 114.554 0.040 0.000 3.042 87 T HA 0.159 4.509 4.350 -0.000 0.000 0.245 87 T C 0.579 175.285 174.700 0.010 0.000 1.029 87 T CA 0.114 62.224 62.100 0.018 0.000 1.120 87 T CB -0.182 68.690 68.868 0.007 0.000 0.917 87 T HN 0.236 nan 8.240 nan 0.000 0.467 88 D N 3.139 123.544 120.400 0.008 0.000 2.352 88 D HA 0.157 4.796 4.640 -0.000 0.000 0.245 88 D C 1.375 177.666 176.300 -0.015 0.000 1.224 88 D CA 0.171 54.169 54.000 -0.003 0.000 0.879 88 D CB 1.508 42.306 40.800 -0.004 0.000 1.057 88 D HN 0.431 nan 8.370 nan 0.000 0.491 89 T N -0.007 114.537 114.554 -0.015 0.000 3.055 89 T HA -0.051 4.298 4.350 -0.000 0.000 0.265 89 T C 1.781 176.463 174.700 -0.031 0.000 1.111 89 T CA 0.416 62.501 62.100 -0.025 0.000 1.118 89 T CB 0.135 68.993 68.868 -0.016 0.000 0.909 89 T HN 0.134 nan 8.240 nan 0.000 0.501 90 S N 1.274 116.960 115.700 -0.023 0.000 2.371 90 S HA 0.157 4.626 4.470 -0.000 0.000 0.224 90 S C 1.909 176.491 174.600 -0.031 0.000 1.029 90 S CA 0.794 58.980 58.200 -0.023 0.000 0.978 90 S CB -0.362 62.829 63.200 -0.014 0.000 0.833 90 S HN 0.491 nan 8.310 nan 0.000 0.466 91 I N 1.625 122.175 120.570 -0.032 0.000 2.142 91 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 91 I C 2.076 178.146 176.117 -0.079 0.000 1.078 91 I CA 1.161 62.437 61.300 -0.041 0.000 1.343 91 I CB -0.580 37.400 38.000 -0.033 0.000 1.046 91 I HN 0.243 nan 8.210 nan 0.000 0.405 92 L N 0.462 121.624 121.223 -0.101 0.000 1.989 92 L HA -0.230 4.109 4.340 -0.000 0.000 0.211 92 L C 2.832 179.594 176.870 -0.179 0.000 1.071 92 L CA 2.248 56.979 54.840 -0.182 0.000 0.749 92 L CB -1.442 40.513 42.059 -0.173 0.000 0.890 92 L HN 0.422 nan 8.230 nan 0.000 0.431 93 T N -2.691 111.796 114.554 -0.112 0.000 2.951 93 T HA 0.024 4.373 4.350 -0.000 0.000 0.268 93 T C 1.904 176.564 174.700 -0.066 0.000 1.073 93 T CA 0.737 62.785 62.100 -0.088 0.000 1.134 93 T CB -0.203 68.633 68.868 -0.052 0.000 0.884 93 T HN 0.311 nan 8.240 nan 0.000 0.479 94 A N 1.868 124.657 122.820 -0.051 0.000 1.873 94 A HA 0.182 4.501 4.320 -0.000 0.000 0.215 94 A C 2.345 179.927 177.584 -0.004 0.000 1.186 94 A CA 1.177 53.199 52.037 -0.024 0.000 0.616 94 A CB -0.797 18.199 19.000 -0.006 0.000 0.823 94 A HN 0.557 nan 8.150 nan 0.000 0.442 95 I N -0.073 120.490 120.570 -0.011 0.000 2.361 95 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 95 I C 2.627 178.737 176.117 -0.012 0.000 1.133 95 I CA 0.893 62.214 61.300 0.035 0.000 1.413 95 I CB -0.629 37.331 38.000 -0.067 0.000 1.073 95 I HN 0.409 nan 8.210 nan 0.000 0.424 96 G N 1.135 109.876 108.800 -0.099 0.000 2.480 96 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 96 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 96 G C 1.395 176.280 174.900 -0.025 0.000 1.200 96 G CA 1.116 46.163 45.100 -0.088 0.000 0.782 96 G HN 0.303 nan 8.290 nan 0.000 0.554 97 N N 1.032 119.710 118.700 -0.036 0.000 2.106 97 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 97 N C 1.786 177.242 175.510 -0.090 0.000 1.029 97 N CA 1.347 54.370 53.050 -0.046 0.000 0.848 97 N CB -0.234 38.226 38.487 -0.047 0.000 1.007 97 N HN 0.210 nan 8.380 nan 0.000 0.423 98 D N -1.216 119.113 120.400 -0.119 0.000 2.149 98 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 98 D C 0.763 176.725 176.300 -0.564 0.000 0.972 98 D CA 1.190 54.984 54.000 -0.342 0.000 0.835 98 D CB -0.006 40.594 40.800 -0.334 0.000 0.966 98 D HN 0.425 nan 8.370 nan 0.000 0.476 99 Y N -1.009 119.271 120.300 -0.034 0.000 2.540 99 Y HA 0.417 4.967 4.550 -0.000 0.000 0.257 99 Y C 0.946 176.835 175.900 -0.018 0.000 1.090 99 Y CA 0.030 58.114 58.100 -0.027 0.000 1.242 99 Y CB 1.386 39.825 38.460 -0.034 0.000 1.325 99 Y HN -0.027 nan 8.280 nan 0.000 0.544 100 G N -0.114 108.743 108.800 0.094 0.000 2.650 100 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.686 100 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.686 100 G C -0.352 174.601 174.900 0.089 0.000 1.205 100 G CA -0.407 44.744 45.100 0.084 0.000 0.781 100 G HN 0.059 nan 8.290 nan 0.000 0.648 101 Y N 0.287 120.572 120.300 -0.024 0.000 2.274 101 Y HA -0.034 4.515 4.550 -0.000 0.000 0.290 101 Y C 2.583 178.435 175.900 -0.079 0.000 1.145 101 Y CA 2.560 60.624 58.100 -0.060 0.000 1.203 101 Y CB 0.116 38.547 38.460 -0.049 0.000 0.984 101 Y HN 0.794 nan 8.280 nan 0.000 0.533 102 E N -0.319 120.005 120.200 0.206 0.000 2.338 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 102 E C 1.467 178.096 176.600 0.048 0.000 1.007 102 E CA 0.759 57.239 56.400 0.132 0.000 0.849 102 E CB 0.137 29.891 29.700 0.091 0.000 0.774 102 E HN 0.245 nan 8.360 nan 0.000 0.506 103 K N 0.233 120.634 120.400 0.001 0.000 2.393 103 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 103 K C 1.946 178.455 176.600 -0.152 0.000 1.026 103 K CA -0.110 56.147 56.287 -0.050 0.000 1.064 103 K CB 0.003 32.486 32.500 -0.029 0.000 0.833 103 K HN 0.258 nan 8.250 nan 0.000 0.521 104 L N 0.030 121.076 121.223 -0.295 0.000 2.095 104 L HA -0.308 4.032 4.340 -0.000 0.000 0.229 104 L C 1.785 178.329 176.870 -0.545 0.000 1.097 104 L CA 2.205 56.685 54.840 -0.600 0.000 0.813 104 L CB -0.286 41.112 42.059 -1.102 0.000 0.907 104 L HN 0.162 nan 8.230 nan 0.000 0.445 105 F N -2.115 117.788 119.950 -0.079 0.000 2.553 105 F HA -0.043 4.484 4.527 -0.000 0.000 0.282 105 F C 2.677 178.423 175.800 -0.091 0.000 1.089 105 F CA 0.445 58.392 58.000 -0.089 0.000 1.411 105 F CB -0.309 38.631 39.000 -0.100 0.000 1.125 105 F HN 0.071 nan 8.300 nan 0.000 0.610 106 S N 1.094 116.837 115.700 0.071 0.000 2.383 106 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 106 S C 2.010 176.591 174.600 -0.031 0.000 1.030 106 S CA 1.404 59.611 58.200 0.012 0.000 1.002 106 S CB -0.656 62.546 63.200 0.002 0.000 0.829 106 S HN 0.415 nan 8.310 nan 0.000 0.467 107 R N 1.132 121.589 120.500 -0.073 0.000 2.090 107 R HA 0.003 4.343 4.340 -0.000 0.000 0.228 107 R C 2.589 178.842 176.300 -0.079 0.000 1.110 107 R CA 1.345 57.372 56.100 -0.122 0.000 0.973 107 R CB -0.291 29.881 30.300 -0.212 0.000 0.869 107 R HN 0.587 nan 8.270 nan 0.000 0.440 108 Q N -0.204 119.573 119.800 -0.039 0.000 2.079 108 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 108 Q C 2.147 178.142 176.000 -0.008 0.000 0.974 108 Q CA 1.602 57.398 55.803 -0.012 0.000 0.840 108 Q CB 0.062 28.821 28.738 0.035 0.000 0.898 108 Q HN 0.203 nan 8.270 nan 0.000 0.430 109 V N 1.509 121.423 119.914 0.000 0.000 2.407 109 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 109 V C 2.408 178.492 176.094 -0.016 0.000 1.055 109 V CA 1.877 64.172 62.300 -0.008 0.000 1.049 109 V CB -0.605 31.213 31.823 -0.007 0.000 0.662 109 V HN 0.437 nan 8.190 nan 0.000 0.455 110 Q N 0.034 119.818 119.800 -0.028 0.000 2.167 110 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 110 Q C 2.122 178.102 176.000 -0.034 0.000 0.970 110 Q CA 1.980 57.762 55.803 -0.034 0.000 0.855 110 Q CB -0.047 28.657 28.738 -0.055 0.000 0.911 110 Q HN 0.616 nan 8.270 nan 0.000 0.438 111 A N 0.264 123.062 122.820 -0.037 0.000 1.903 111 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 111 A C 1.956 179.528 177.584 -0.019 0.000 1.185 111 A CA 0.666 52.684 52.037 -0.031 0.000 0.628 111 A CB -0.184 18.794 19.000 -0.036 0.000 0.830 111 A HN 0.359 nan 8.150 nan 0.000 0.446 112 L N -0.678 120.535 121.223 -0.016 0.000 2.556 112 L HA 0.249 4.589 4.340 -0.000 0.000 0.226 112 L C 1.493 178.356 176.870 -0.010 0.000 1.089 112 L CA 0.087 54.920 54.840 -0.012 0.000 0.864 112 L CB -0.156 41.897 42.059 -0.011 0.000 1.067 112 L HN 0.345 nan 8.230 nan 0.000 0.477 113 G N 0.390 109.183 108.800 -0.011 0.000 2.442 113 G HA2 0.272 4.232 3.960 -0.000 0.000 0.249 113 G HA3 0.272 4.232 3.960 -0.000 0.000 0.249 113 G C -0.489 174.408 174.900 -0.005 0.000 1.263 113 G CA -0.218 44.877 45.100 -0.008 0.000 0.846 113 G HN 0.071 nan 8.290 nan 0.000 0.555 114 N N 0.117 118.816 118.700 -0.002 0.000 2.262 114 N HA 0.177 4.917 4.740 -0.000 0.000 0.295 114 N C -0.415 175.096 175.510 0.002 0.000 1.161 114 N CA -0.716 52.334 53.050 -0.000 0.000 0.767 114 N CB 2.336 40.824 38.487 0.001 0.000 1.499 114 N HN 0.752 nan 8.380 nan 0.000 0.476 115 E N 0.021 120.223 120.200 0.003 0.000 2.608 115 E HA 0.079 4.429 4.350 -0.000 0.000 0.259 115 E C 0.839 177.442 176.600 0.004 0.000 0.951 115 E CA 1.254 57.656 56.400 0.004 0.000 0.945 115 E CB 0.032 29.734 29.700 0.003 0.000 0.916 115 E HN 0.793 nan 8.360 nan 0.000 0.477 116 G N 3.829 112.632 108.800 0.005 0.000 2.241 116 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 116 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 116 G C 0.001 174.904 174.900 0.006 0.000 0.998 116 G CA 0.184 45.287 45.100 0.005 0.000 0.621 116 G HN 0.662 nan 8.290 nan 0.000 0.519 117 D N -0.066 120.336 120.400 0.004 0.000 2.369 117 D HA 0.499 5.139 4.640 -0.000 0.000 0.241 117 D C 0.608 176.909 176.300 0.001 0.000 1.271 117 D CA 0.220 54.221 54.000 0.001 0.000 0.942 117 D CB 1.346 42.144 40.800 -0.004 0.000 1.129 117 D HN 0.263 nan 8.370 nan 0.000 0.476 118 V N 1.046 120.956 119.914 -0.007 0.000 2.604 118 V HA 0.339 4.458 4.120 -0.000 0.000 0.305 118 V C -0.470 175.614 176.094 -0.017 0.000 1.043 118 V CA -0.904 61.393 62.300 -0.005 0.000 0.888 118 V CB 1.888 33.706 31.823 -0.008 0.000 0.995 118 V HN 0.279 nan 8.190 nan 0.000 0.429 119 L N 6.001 127.232 121.223 0.013 0.000 2.305 119 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 119 L C -0.687 176.204 176.870 0.035 0.000 1.013 119 L CA 0.159 55.000 54.840 0.002 0.000 0.819 119 L CB 1.146 43.220 42.059 0.026 0.000 1.227 119 L HN 0.544 nan 8.230 nan 0.000 0.417 120 I N 5.107 125.642 120.570 -0.059 0.000 2.330 120 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 120 I C 0.454 176.458 176.117 -0.188 0.000 1.001 120 I CA -0.448 60.794 61.300 -0.096 0.000 1.193 120 I CB 1.497 39.366 38.000 -0.218 0.000 1.345 120 I HN 0.790 nan 8.210 nan 0.000 0.461 121 G N 5.860 114.602 108.800 -0.097 0.000 2.470 121 G HA2 0.590 4.550 3.960 -0.000 0.000 0.320 121 G HA3 0.590 4.550 3.960 -0.000 0.000 0.320 121 G C -1.431 173.390 174.900 -0.132 0.000 1.245 121 G CA -0.306 44.667 45.100 -0.211 0.000 0.935 121 G HN 0.404 nan 8.290 nan 0.000 0.476 122 Y N 0.965 121.190 120.300 -0.127 0.000 2.342 122 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 122 Y C 0.685 176.600 175.900 0.025 0.000 1.067 122 Y CA -0.487 57.575 58.100 -0.063 0.000 1.128 122 Y CB 2.568 40.937 38.460 -0.152 0.000 1.200 122 Y HN 0.508 nan 8.280 nan 0.000 0.464 123 S N 0.750 116.609 115.700 0.265 0.000 2.652 123 S HA 0.148 4.618 4.470 -0.000 0.000 0.273 123 S C 0.477 175.233 174.600 0.260 0.000 1.172 123 S CA -0.238 58.098 58.200 0.227 0.000 1.009 123 S CB 0.561 63.869 63.200 0.181 0.000 1.094 123 S HN 0.835 nan 8.310 nan 0.000 0.471 124 T N 1.282 115.980 114.554 0.240 0.000 2.951 124 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 124 T C 1.924 176.697 174.700 0.122 0.000 1.073 124 T CA 1.530 63.745 62.100 0.191 0.000 1.134 124 T CB -0.433 68.505 68.868 0.117 0.000 0.884 124 T HN 0.748 nan 8.240 nan 0.000 0.479 125 S N 0.679 116.444 115.700 0.109 0.000 2.446 125 S HA 0.371 4.841 4.470 -0.000 0.000 0.225 125 S C 2.157 176.806 174.600 0.081 0.000 1.016 125 S CA 0.756 59.004 58.200 0.079 0.000 0.943 125 S CB -0.805 62.435 63.200 0.067 0.000 0.786 125 S HN 1.275 nan 8.310 nan 0.000 0.508 126 G N 1.328 110.191 108.800 0.106 0.000 2.179 126 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 126 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 126 G C 0.758 175.715 174.900 0.096 0.000 0.977 126 G CA 0.602 45.763 45.100 0.101 0.000 0.641 126 G HN 0.576 nan 8.290 nan 0.000 0.533 127 K N 0.029 120.482 120.400 0.088 0.000 2.402 127 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 127 K C 0.906 177.556 176.600 0.083 0.000 1.077 127 K CA 0.281 56.614 56.287 0.077 0.000 1.051 127 K CB 0.680 33.212 32.500 0.055 0.000 0.907 127 K HN 0.211 nan 8.250 nan 0.000 0.554 128 S N 3.639 119.397 115.700 0.097 0.000 2.887 128 S HA -0.017 4.453 4.470 -0.000 0.000 0.337 128 S C -1.855 172.808 174.600 0.105 0.000 1.209 128 S CA -0.607 57.653 58.200 0.100 0.000 1.186 128 S CB 0.344 63.618 63.200 0.124 0.000 0.925 128 S HN 0.084 nan 8.310 nan 0.000 0.522 129 P HA -0.138 nan 4.420 nan 0.000 0.215 129 P C 1.300 178.664 177.300 0.106 0.000 1.153 129 P CA 0.992 64.142 63.100 0.084 0.000 0.853 129 P CB 0.015 31.750 31.700 0.058 0.000 0.788 130 N N -0.631 118.157 118.700 0.146 0.000 2.396 130 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 130 N C 1.440 177.076 175.510 0.210 0.000 1.028 130 N CA 1.208 54.371 53.050 0.188 0.000 0.893 130 N CB -1.258 37.367 38.487 0.229 0.000 0.967 130 N HN 0.082 nan 8.380 nan 0.000 0.440 131 I N 0.981 121.639 120.570 0.146 0.000 2.233 131 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 131 I C 2.265 178.305 176.117 -0.128 0.000 1.093 131 I CA 0.606 61.876 61.300 -0.049 0.000 1.380 131 I CB -0.967 37.015 38.000 -0.031 0.000 1.067 131 I HN 0.129 nan 8.210 nan 0.000 0.413 132 L N 0.822 122.091 121.223 0.078 0.000 2.046 132 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 132 L C 2.836 179.785 176.870 0.131 0.000 1.077 132 L CA 1.429 56.385 54.840 0.193 0.000 0.747 132 L CB -0.917 41.244 42.059 0.170 0.000 0.896 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 A N 0.302 123.170 122.820 0.079 0.000 1.940 133 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 133 A C 2.572 180.177 177.584 0.035 0.000 1.176 133 A CA 1.826 53.901 52.037 0.063 0.000 0.631 133 A CB -0.677 18.357 19.000 0.058 0.000 0.814 133 A HN 0.417 nan 8.150 nan 0.000 0.446 134 A N -1.014 121.792 122.820 -0.024 0.000 1.902 134 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 134 A C 1.901 179.436 177.584 -0.081 0.000 1.181 134 A CA 1.612 53.596 52.037 -0.089 0.000 0.623 134 A CB -0.737 18.146 19.000 -0.196 0.000 0.818 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 F N 0.037 120.002 119.950 0.025 0.000 2.134 135 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 135 F C 2.527 178.331 175.800 0.006 0.000 1.097 135 F CA 1.419 59.422 58.000 0.006 0.000 1.264 135 F CB -0.613 38.388 39.000 0.001 0.000 1.001 135 F HN 0.140 nan 8.300 nan 0.000 0.479 136 R N -0.086 120.529 120.500 0.192 0.000 2.083 136 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 136 R C 2.111 178.455 176.300 0.074 0.000 1.137 136 R CA 1.732 57.898 56.100 0.110 0.000 0.951 136 R CB -0.558 29.791 30.300 0.082 0.000 0.851 136 R HN 0.186 nan 8.270 nan 0.000 0.434 137 E N 0.885 121.119 120.200 0.056 0.000 2.051 137 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 137 E C 1.871 178.493 176.600 0.037 0.000 0.991 137 E CA 1.638 58.057 56.400 0.031 0.000 0.799 137 E CB -0.220 29.487 29.700 0.012 0.000 0.748 137 E HN 0.320 nan 8.360 nan 0.000 0.449 138 A N 1.128 123.980 122.820 0.053 0.000 1.873 138 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 138 A C 2.228 179.846 177.584 0.057 0.000 1.193 138 A CA 2.382 54.455 52.037 0.058 0.000 0.629 138 A CB -0.811 18.248 19.000 0.098 0.000 0.826 138 A HN 0.318 nan 8.150 nan 0.000 0.447 139 K N -0.487 119.957 120.400 0.073 0.000 2.097 139 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 139 K C 2.039 178.657 176.600 0.029 0.000 1.049 139 K CA 1.250 57.565 56.287 0.046 0.000 0.933 139 K CB -0.338 32.188 32.500 0.044 0.000 0.717 139 K HN 0.372 nan 8.250 nan 0.000 0.442 140 A N 1.128 123.966 122.820 0.030 0.000 2.067 140 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 140 A C 1.568 179.160 177.584 0.013 0.000 1.158 140 A CA 1.291 53.339 52.037 0.019 0.000 0.661 140 A CB -0.181 18.830 19.000 0.018 0.000 0.801 140 A HN 0.309 nan 8.150 nan 0.000 0.452 141 K N -1.383 119.026 120.400 0.015 0.000 2.444 141 K HA 0.233 4.552 4.320 -0.000 0.000 0.193 141 K C 0.893 177.499 176.600 0.009 0.000 1.024 141 K CA 0.434 56.726 56.287 0.009 0.000 1.077 141 K CB 0.049 32.553 32.500 0.007 0.000 0.833 141 K HN 0.607 nan 8.250 nan 0.000 0.517 142 G N 1.933 110.740 108.800 0.012 0.000 2.137 142 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.237 142 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.237 142 G C 0.005 174.911 174.900 0.010 0.000 1.002 142 G CA -0.001 45.105 45.100 0.009 0.000 0.702 142 G HN 0.140 nan 8.290 nan 0.000 0.515 143 M N 0.660 120.270 119.600 0.016 0.000 2.342 143 M HA 0.424 4.904 4.480 -0.000 0.000 0.332 143 M C 0.726 177.040 176.300 0.023 0.000 1.166 143 M CA -0.229 55.082 55.300 0.018 0.000 1.086 143 M CB 1.106 33.720 32.600 0.023 0.000 1.541 143 M HN 0.076 nan 8.290 nan 0.000 0.462 144 T N 1.240 115.805 114.554 0.018 0.000 2.869 144 T HA 0.229 4.578 4.350 -0.000 0.000 0.295 144 T C -0.677 174.043 174.700 0.034 0.000 0.987 144 T CA -0.357 61.751 62.100 0.013 0.000 1.109 144 T CB 0.047 68.917 68.868 0.004 0.000 0.932 144 T HN 0.641 nan 8.240 nan 0.000 0.518 145 C N 4.173 123.483 119.300 0.017 0.000 2.264 145 C HA 0.600 5.060 4.460 -0.000 0.000 0.324 145 C C 0.237 175.196 174.990 -0.052 0.000 1.267 145 C CA -0.893 58.152 59.018 0.045 0.000 1.618 145 C CB -0.368 27.356 27.740 -0.026 0.000 2.278 145 C HN 0.647 nan 8.230 nan 0.000 0.499 146 V N 3.518 123.464 119.914 0.053 0.000 2.417 146 V HA 0.786 4.906 4.120 -0.000 0.000 0.291 146 V C 0.625 176.769 176.094 0.083 0.000 1.024 146 V CA 0.005 62.309 62.300 0.007 0.000 0.861 146 V CB 1.698 33.550 31.823 0.049 0.000 0.985 146 V HN 1.044 nan 8.190 nan 0.000 0.436 147 G N 3.090 111.854 108.800 -0.060 0.000 2.420 147 G HA2 0.715 4.675 3.960 -0.000 0.000 0.331 147 G HA3 0.715 4.675 3.960 -0.000 0.000 0.331 147 G C -1.413 173.461 174.900 -0.044 0.000 1.168 147 G CA -0.419 44.699 45.100 0.030 0.000 0.936 147 G HN 0.466 nan 8.290 nan 0.000 0.479 148 F N 0.863 120.628 119.950 -0.309 0.000 2.445 148 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 148 F C 0.633 176.332 175.800 -0.168 0.000 1.125 148 F CA -0.420 57.317 58.000 -0.439 0.000 0.983 148 F CB 2.857 41.228 39.000 -1.048 0.000 1.198 148 F HN 0.583 nan 8.300 nan 0.000 0.436 149 T N 1.501 116.196 114.554 0.235 0.000 2.654 149 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 149 T C 0.190 175.072 174.700 0.302 0.000 1.062 149 T CA -0.210 62.086 62.100 0.326 0.000 1.041 149 T CB 1.274 70.236 68.868 0.157 0.000 1.417 149 T HN 0.615 nan 8.240 nan 0.000 0.510 150 G N 0.756 109.650 108.800 0.156 0.000 2.630 150 G HA2 0.298 4.258 3.960 -0.000 0.000 0.223 150 G HA3 0.298 4.258 3.960 -0.000 0.000 0.223 150 G C 0.464 175.389 174.900 0.041 0.000 1.434 150 G CA 0.073 45.212 45.100 0.065 0.000 1.057 150 G HN 0.761 nan 8.290 nan 0.000 0.570 151 N N -1.164 117.548 118.700 0.021 0.000 2.314 151 N HA 0.095 4.834 4.740 -0.000 0.000 0.200 151 N C 0.176 175.693 175.510 0.011 0.000 1.135 151 N CA -0.168 52.888 53.050 0.010 0.000 0.835 151 N CB 0.335 38.823 38.487 0.002 0.000 0.989 151 N HN 0.225 nan 8.380 nan 0.000 0.478 152 R N -0.408 120.104 120.500 0.021 0.000 2.358 152 R HA 0.476 4.816 4.340 -0.000 0.000 0.309 152 R C 0.816 177.132 176.300 0.027 0.000 1.026 152 R CA -0.394 55.718 56.100 0.020 0.000 0.909 152 R CB 1.232 31.545 30.300 0.021 0.000 1.153 152 R HN 0.174 nan 8.270 nan 0.000 0.515 153 G N 1.466 110.275 108.800 0.015 0.000 3.181 153 G HA2 0.188 4.148 3.960 -0.000 0.000 0.219 153 G HA3 0.188 4.148 3.960 -0.000 0.000 0.219 153 G C 1.015 175.923 174.900 0.013 0.000 1.182 153 G CA 0.239 45.346 45.100 0.013 0.000 0.791 153 G HN 0.776 nan 8.290 nan 0.000 0.537 154 G N 1.373 110.185 108.800 0.019 0.000 2.686 154 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.359 154 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.359 154 G C 1.085 175.994 174.900 0.015 0.000 1.222 154 G CA 0.992 46.105 45.100 0.022 0.000 0.956 154 G HN 0.460 nan 8.290 nan 0.000 0.565 155 E N 0.256 120.473 120.200 0.027 0.000 2.371 155 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 155 E C 2.803 179.402 176.600 -0.001 0.000 1.012 155 E CA 0.538 56.951 56.400 0.021 0.000 0.860 155 E CB -0.075 29.650 29.700 0.043 0.000 0.811 155 E HN 0.580 nan 8.360 nan 0.000 0.502 156 M N 0.294 119.894 119.600 -0.000 0.000 2.202 156 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 156 M C 2.216 178.432 176.300 -0.141 0.000 1.063 156 M CA 1.282 56.538 55.300 -0.073 0.000 1.097 156 M CB -0.288 32.292 32.600 -0.033 0.000 1.382 156 M HN 0.034 nan 8.290 nan 0.000 0.413 157 R N 1.000 121.448 120.500 -0.085 0.000 2.115 157 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 157 R C 2.177 178.418 176.300 -0.097 0.000 1.133 157 R CA 2.362 58.410 56.100 -0.088 0.000 0.935 157 R CB -0.557 29.711 30.300 -0.054 0.000 0.853 157 R HN 0.608 nan 8.270 nan 0.000 0.433 158 E N 0.342 120.498 120.200 -0.072 0.000 2.150 158 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 158 E C 2.083 178.633 176.600 -0.084 0.000 0.985 158 E CA 0.980 57.343 56.400 -0.062 0.000 0.814 158 E CB -0.232 29.448 29.700 -0.033 0.000 0.752 158 E HN 0.374 nan 8.360 nan 0.000 0.466 159 L N 0.759 121.912 121.223 -0.117 0.000 2.162 159 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 159 L C 1.169 177.858 176.870 -0.301 0.000 1.086 159 L CA 0.013 54.765 54.840 -0.147 0.000 0.778 159 L CB 0.052 42.060 42.059 -0.085 0.000 0.928 159 L HN 0.147 nan 8.230 nan 0.000 0.446 160 C N 0.606 119.650 119.300 -0.427 0.000 2.463 160 C HA 0.093 4.553 4.460 -0.000 0.000 0.380 160 C C 1.615 176.455 174.990 -0.251 0.000 1.264 160 C CA -0.986 57.740 59.018 -0.485 0.000 2.161 160 C CB 0.955 28.353 27.740 -0.570 0.000 2.515 160 C HN 0.403 nan 8.230 nan 0.000 0.565 161 D N 0.794 121.079 120.400 -0.192 0.000 2.194 161 D HA 0.058 4.698 4.640 -0.000 0.000 0.204 161 D C 0.040 176.270 176.300 -0.117 0.000 0.964 161 D CA 1.287 55.216 54.000 -0.119 0.000 0.846 161 D CB 0.298 41.051 40.800 -0.079 0.000 0.962 161 D HN 0.467 nan 8.370 nan 0.000 0.490 162 L N 0.832 121.970 121.223 -0.142 0.000 2.464 162 L HA 0.396 4.735 4.340 -0.000 0.000 0.266 162 L C -1.318 175.446 176.870 -0.177 0.000 0.965 162 L CA -0.807 53.953 54.840 -0.135 0.000 0.833 162 L CB 2.882 44.879 42.059 -0.105 0.000 1.296 162 L HN -0.185 nan 8.230 nan 0.000 0.405 163 L N 4.321 125.439 121.223 -0.176 0.000 2.409 163 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 163 L C -1.377 175.368 176.870 -0.208 0.000 0.980 163 L CA -0.104 54.620 54.840 -0.193 0.000 0.826 163 L CB 1.826 43.790 42.059 -0.158 0.000 1.268 163 L HN 0.438 nan 8.230 nan 0.000 0.407 164 L N 4.893 125.937 121.223 -0.299 0.000 2.287 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.287 164 L C -0.362 176.407 176.870 -0.168 0.000 1.022 164 L CA -0.374 54.278 54.840 -0.314 0.000 0.814 164 L CB 1.364 43.048 42.059 -0.625 0.000 1.217 164 L HN 0.588 nan 8.230 nan 0.000 0.420 165 E N 3.378 123.524 120.200 -0.090 0.000 2.102 165 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 165 E C -0.893 175.705 176.600 -0.003 0.000 0.894 165 E CA -0.639 55.749 56.400 -0.019 0.000 0.746 165 E CB 2.233 31.918 29.700 -0.026 0.000 1.129 165 E HN 0.250 nan 8.360 nan 0.000 0.416 166 V N 5.377 125.312 119.914 0.034 0.000 2.521 166 V HA 0.064 4.184 4.120 -0.000 0.000 0.286 166 V C -1.625 174.465 176.094 -0.006 0.000 1.034 166 V CA -1.211 61.094 62.300 0.008 0.000 1.045 166 V CB 0.432 32.241 31.823 -0.023 0.000 0.974 166 V HN 0.605 nan 8.190 nan 0.000 0.480 167 P HA 0.114 nan 4.420 nan 0.000 0.231 167 P C -0.229 177.063 177.300 -0.013 0.000 1.756 167 P CA 0.564 63.658 63.100 -0.011 0.000 0.990 167 P CB 0.413 32.107 31.700 -0.011 0.000 1.973 168 S N 0.136 115.827 115.700 -0.014 0.000 2.588 168 S HA 0.664 5.133 4.470 -0.000 0.000 0.269 168 S C 0.040 174.634 174.600 -0.010 0.000 1.157 168 S CA -0.084 58.107 58.200 -0.016 0.000 0.824 168 S CB 1.146 64.329 63.200 -0.028 0.000 1.126 168 S HN 0.071 nan 8.310 nan 0.000 0.464 169 A N 1.057 123.874 122.820 -0.006 0.000 2.456 169 A HA 0.397 4.717 4.320 -0.000 0.000 0.237 169 A C -0.068 177.518 177.584 0.003 0.000 1.217 169 A CA 0.092 52.131 52.037 0.003 0.000 0.962 169 A CB -0.045 18.959 19.000 0.006 0.000 1.079 169 A HN 0.656 nan 8.150 nan 0.000 0.536 170 D N 0.663 121.060 120.400 -0.004 0.000 2.313 170 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 170 D C 1.651 177.946 176.300 -0.009 0.000 1.142 170 D CA 0.755 54.755 54.000 0.000 0.000 0.847 170 D CB 1.417 42.217 40.800 0.001 0.000 1.082 170 D HN 0.229 nan 8.370 nan 0.000 0.480 171 T N 1.722 116.277 114.554 0.002 0.000 2.665 171 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 171 T C -0.967 173.723 174.700 -0.016 0.000 1.035 171 T CA 0.955 63.055 62.100 -0.001 0.000 1.151 171 T CB -1.268 67.612 68.868 0.019 0.000 0.862 171 T HN 0.324 nan 8.240 nan 0.000 0.438 172 P HA -0.078 nan 4.420 nan 0.000 0.215 172 P C 1.628 178.908 177.300 -0.035 0.000 1.157 172 P CA 1.275 64.370 63.100 -0.009 0.000 0.874 172 P CB -0.073 31.632 31.700 0.008 0.000 0.790 173 K N -0.587 119.789 120.400 -0.040 0.000 2.097 173 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 173 K C 2.191 178.737 176.600 -0.089 0.000 1.050 173 K CA 1.012 57.268 56.287 -0.052 0.000 0.938 173 K CB -1.022 31.453 32.500 -0.042 0.000 0.718 173 K HN 0.270 nan 8.250 nan 0.000 0.442 174 I N 1.343 121.841 120.570 -0.119 0.000 2.286 174 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 174 I C 2.428 178.298 176.117 -0.412 0.000 1.115 174 I CA 1.225 62.377 61.300 -0.247 0.000 1.392 174 I CB -0.232 37.642 38.000 -0.211 0.000 1.065 174 I HN 0.217 nan 8.210 nan 0.000 0.418 175 Q N 0.615 120.284 119.800 -0.218 0.000 2.046 175 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 175 Q C 2.100 178.056 176.000 -0.073 0.000 0.975 175 Q CA 1.456 57.182 55.803 -0.129 0.000 0.836 175 Q CB -0.112 28.601 28.738 -0.041 0.000 0.896 175 Q HN 0.510 nan 8.270 nan 0.000 0.428 176 E N 0.146 120.307 120.200 -0.065 0.000 2.097 176 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 176 E C 2.027 178.617 176.600 -0.016 0.000 1.000 176 E CA 1.091 57.470 56.400 -0.035 0.000 0.804 176 E CB -0.306 29.377 29.700 -0.027 0.000 0.740 176 E HN 0.490 nan 8.360 nan 0.000 0.454 177 G N 0.164 108.942 108.800 -0.037 0.000 2.418 177 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 177 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 177 G C 1.070 176.062 174.900 0.153 0.000 1.158 177 G CA 1.072 46.184 45.100 0.020 0.000 0.771 177 G HN 0.355 nan 8.290 nan 0.000 0.545 178 H N -0.796 118.356 119.070 0.137 0.000 2.352 178 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 178 H C 2.485 177.883 175.328 0.117 0.000 1.097 178 H CA 0.817 57.030 56.048 0.274 0.000 1.311 178 H CB 0.032 29.990 29.762 0.326 0.000 1.377 178 H HN 0.274 nan 8.280 nan 0.000 0.504 179 L N 0.713 121.972 121.223 0.060 0.000 2.012 179 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 179 L C 2.284 178.994 176.870 -0.267 0.000 1.073 179 L CA 1.227 55.923 54.840 -0.239 0.000 0.748 179 L CB -0.632 41.254 42.059 -0.289 0.000 0.891 179 L HN 0.065 nan 8.230 nan 0.000 0.431 180 V N -0.310 119.575 119.914 -0.049 0.000 2.287 180 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 180 V C 2.553 178.712 176.094 0.108 0.000 1.053 180 V CA 2.179 64.511 62.300 0.055 0.000 1.027 180 V CB -0.548 31.323 31.823 0.081 0.000 0.646 180 V HN 0.454 nan 8.190 nan 0.000 0.447 181 L N -0.036 121.278 121.223 0.151 0.000 2.156 181 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 181 L C 2.599 179.619 176.870 0.250 0.000 1.095 181 L CA 1.308 56.261 54.840 0.188 0.000 0.770 181 L CB -1.086 41.080 42.059 0.180 0.000 0.914 181 L HN 0.467 nan 8.230 nan 0.000 0.439 182 G N -0.838 108.108 108.800 0.242 0.000 2.433 182 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 182 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 182 G C 1.244 176.204 174.900 0.100 0.000 1.186 182 G CA 0.734 45.922 45.100 0.148 0.000 0.779 182 G HN 0.414 nan 8.290 nan 0.000 0.543 183 H N 0.187 119.281 119.070 0.040 0.000 2.321 183 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 183 H C 2.661 177.876 175.328 -0.188 0.000 1.102 183 H CA 1.190 57.206 56.048 -0.054 0.000 1.266 183 H CB -0.049 29.824 29.762 0.186 0.000 1.363 183 H HN 0.291 nan 8.280 nan 0.000 0.492 184 I N 0.077 120.722 120.570 0.125 0.000 2.208 184 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 184 I C 2.338 178.456 176.117 0.000 0.000 1.097 184 I CA 0.840 62.178 61.300 0.063 0.000 1.363 184 I CB -0.254 37.800 38.000 0.089 0.000 1.051 184 I HN 0.119 nan 8.210 nan 0.000 0.413 185 V N 0.362 120.303 119.914 0.046 0.000 2.332 185 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 185 V C 2.633 178.710 176.094 -0.028 0.000 1.055 185 V CA 1.844 64.183 62.300 0.066 0.000 1.038 185 V CB -0.546 31.386 31.823 0.182 0.000 0.651 185 V HN 0.569 nan 8.190 nan 0.000 0.450 186 C N 0.276 119.477 119.300 -0.165 0.000 2.418 186 C HA -0.100 4.360 4.460 -0.000 0.000 0.280 186 C C 2.988 177.687 174.990 -0.485 0.000 1.223 186 C CA 1.009 59.743 59.018 -0.473 0.000 1.736 186 C CB -1.716 25.523 27.740 -0.835 0.000 2.056 186 C HN 0.674 nan 8.230 nan 0.000 0.459 187 G N 0.482 108.929 108.800 -0.588 0.000 2.649 187 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 187 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 187 G C 1.501 176.420 174.900 0.030 0.000 1.189 187 G CA 1.422 46.466 45.100 -0.094 0.000 0.777 187 G HN 0.577 nan 8.290 nan 0.000 0.602 188 L N -0.118 121.103 121.223 -0.002 0.000 2.042 188 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 188 L C 3.070 179.963 176.870 0.040 0.000 1.076 188 L CA 0.736 55.602 54.840 0.044 0.000 0.749 188 L CB -0.542 41.533 42.059 0.026 0.000 0.893 188 L HN 0.157 nan 8.230 nan 0.000 0.432 189 V N -0.237 119.649 119.914 -0.047 0.000 2.307 189 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 189 V C 2.463 178.490 176.094 -0.112 0.000 1.045 189 V CA 1.937 64.182 62.300 -0.092 0.000 1.024 189 V CB -0.457 31.268 31.823 -0.164 0.000 0.651 189 V HN 0.501 nan 8.190 nan 0.000 0.449 190 E N -0.419 119.703 120.200 -0.130 0.000 2.070 190 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 190 E C 2.327 179.040 176.600 0.188 0.000 1.004 190 E CA 1.834 58.217 56.400 -0.027 0.000 0.805 190 E CB -0.271 29.382 29.700 -0.077 0.000 0.744 190 E HN 0.744 nan 8.360 nan 0.000 0.451 191 H N -0.328 118.846 119.070 0.172 0.000 2.357 191 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 191 H C 2.279 177.684 175.328 0.129 0.000 1.082 191 H CA 1.630 57.832 56.048 0.257 0.000 1.342 191 H CB -0.064 29.816 29.762 0.196 0.000 1.389 191 H HN 0.199 nan 8.280 nan 0.000 0.511 192 S N -0.060 115.705 115.700 0.108 0.000 2.383 192 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 192 S C 2.294 176.826 174.600 -0.112 0.000 1.030 192 S CA 1.326 59.531 58.200 0.009 0.000 1.002 192 S CB -0.251 62.960 63.200 0.019 0.000 0.829 192 S HN 0.444 nan 8.310 nan 0.000 0.467 193 I N -1.077 119.372 120.570 -0.202 0.000 2.585 193 I HA 0.100 4.270 4.170 -0.000 0.000 0.254 193 I C 0.971 176.804 176.117 -0.473 0.000 1.129 193 I CA 0.927 61.962 61.300 -0.441 0.000 1.455 193 I CB -0.003 37.547 38.000 -0.750 0.000 1.111 193 I HN 0.288 nan 8.210 nan 0.000 0.433 194 F N 0.269 120.254 119.950 0.058 0.000 2.688 194 F HA 0.345 4.872 4.527 -0.000 0.000 0.310 194 F C 1.504 177.375 175.800 0.118 0.000 1.098 194 F CA -0.627 57.455 58.000 0.137 0.000 1.228 194 F CB 0.198 39.341 39.000 0.237 0.000 1.042 194 F HN -0.108 nan 8.300 nan 0.000 0.557 195 G N 0.000 108.819 108.800 0.032 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 44.901 45.100 -0.332 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925