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 1zp9_1_D DATA FIRST_RESID 2 DATA SEQUENCE KDLKKIESYL DKLRIKEKDG EERKIYAEVL DGRTLKTLYK LSAKGYITAX DATA SEQUENCE GGVISTGKEA NVFYADGVFD GKPVAXAVKI YRIXXXXXXX XDEYLYGDER DATA SEQUENCE FDXXXXXXKE KVFIWTEKEF RNLERAKEAG VSVPQPYTYX KNVLLXEFIG DATA SEQUENCE EDELPAPTLV ELGRELKELD VEGIFNDVVE NVKRLYQEAE LVHADLSEYN DATA SEQUENCE IXYIDKVYFI DXGQAVTLRH PXAESYLERD VRNIIRFFSK YGVKADFEEX DATA SEQUENCE LKEVKG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.697 176.600 0.161 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.567 32.500 0.111 0.000 1.064 3 D N 4.157 124.624 120.400 0.112 0.000 2.416 3 D HA 0.195 4.836 4.640 0.001 0.000 0.240 3 D C -0.315 176.023 176.300 0.063 0.000 1.250 3 D CA -0.118 53.967 54.000 0.140 0.000 0.967 3 D CB 0.224 41.087 40.800 0.105 0.000 1.059 3 D HN 0.324 nan 8.370 nan 0.000 0.512 4 L N 3.905 125.102 121.223 -0.043 0.000 2.416 4 L HA 0.150 4.491 4.340 0.001 0.000 0.272 4 L C 1.604 178.400 176.870 -0.124 0.000 1.161 4 L CA -0.439 54.223 54.840 -0.297 0.000 0.845 4 L CB 0.765 42.264 42.059 -0.934 0.000 1.119 4 L HN 0.261 nan 8.230 nan 0.000 0.464 5 K N 1.029 121.378 120.400 -0.085 0.000 2.314 5 K HA 0.042 4.363 4.320 0.001 0.000 0.198 5 K C 0.141 176.750 176.600 0.015 0.000 1.045 5 K CA 0.414 56.701 56.287 -0.001 0.000 0.988 5 K CB 0.177 32.673 32.500 -0.007 0.000 0.783 5 K HN 0.272 nan 8.250 nan 0.000 0.484 6 K N 1.309 121.684 120.400 -0.040 0.000 2.244 6 K HA 0.309 4.630 4.320 0.001 0.000 0.260 6 K C 1.407 178.031 176.600 0.041 0.000 0.951 6 K CA -0.469 55.816 56.287 -0.003 0.000 0.826 6 K CB 1.491 33.970 32.500 -0.034 0.000 1.108 6 K HN -0.154 nan 8.250 nan 0.000 0.433 7 I N 1.480 122.129 120.570 0.131 0.000 2.248 7 I HA -0.235 3.936 4.170 0.001 0.000 0.248 7 I C 1.836 178.024 176.117 0.119 0.000 1.107 7 I CA 1.815 63.238 61.300 0.204 0.000 1.373 7 I CB -0.853 37.221 38.000 0.124 0.000 1.055 7 I HN 0.706 nan 8.210 nan 0.000 0.418 8 E N 0.831 121.051 120.200 0.033 0.000 2.160 8 E HA -0.137 4.214 4.350 0.001 0.000 0.195 8 E C 2.344 178.905 176.600 -0.066 0.000 0.991 8 E CA 1.294 57.686 56.400 -0.013 0.000 0.810 8 E CB -0.319 29.367 29.700 -0.023 0.000 0.742 8 E HN 0.351 nan 8.360 nan 0.000 0.466 9 S N -0.124 115.502 115.700 -0.124 0.000 2.368 9 S HA -0.138 4.333 4.470 0.001 0.000 0.224 9 S C 1.606 176.025 174.600 -0.301 0.000 1.029 9 S CA 0.987 59.039 58.200 -0.248 0.000 0.988 9 S CB -0.373 62.611 63.200 -0.360 0.000 0.838 9 S HN 0.295 nan 8.310 nan 0.000 0.462 10 Y N 1.956 122.154 120.300 -0.171 0.000 2.145 10 Y HA -0.027 4.524 4.550 0.002 0.000 0.286 10 Y C 2.180 177.959 175.900 -0.201 0.000 1.145 10 Y CA 0.683 58.659 58.100 -0.206 0.000 1.148 10 Y CB -0.706 37.693 38.460 -0.101 0.000 0.981 10 Y HN 0.151 nan 8.280 nan 0.000 0.507 11 L N -0.395 120.826 121.223 -0.003 0.000 2.042 11 L HA -0.253 4.087 4.340 0.001 0.000 0.210 11 L C 1.920 178.705 176.870 -0.141 0.000 1.076 11 L CA 1.418 56.193 54.840 -0.109 0.000 0.749 11 L CB -0.615 41.387 42.059 -0.096 0.000 0.893 11 L HN 0.212 nan 8.230 nan 0.000 0.432 12 D N 0.107 120.430 120.400 -0.128 0.000 2.104 12 D HA -0.164 4.477 4.640 0.001 0.000 0.194 12 D C 2.194 178.403 176.300 -0.152 0.000 0.994 12 D CA 1.018 54.939 54.000 -0.132 0.000 0.830 12 D CB -0.169 40.553 40.800 -0.131 0.000 0.959 12 D HN 0.131 nan 8.370 nan 0.000 0.452 13 K N 0.375 120.645 120.400 -0.217 0.000 2.103 13 K HA -0.044 4.277 4.320 0.001 0.000 0.207 13 K C 2.122 178.653 176.600 -0.116 0.000 1.048 13 K CA 0.397 56.538 56.287 -0.244 0.000 0.930 13 K CB -0.406 31.747 32.500 -0.578 0.000 0.716 13 K HN 0.285 nan 8.250 nan 0.000 0.444 14 L N 0.444 121.599 121.223 -0.114 0.000 2.591 14 L HA 0.110 4.451 4.340 0.001 0.000 0.228 14 L C 0.162 176.962 176.870 -0.116 0.000 1.133 14 L CA 0.081 54.863 54.840 -0.097 0.000 0.880 14 L CB -0.084 41.887 42.059 -0.147 0.000 1.033 14 L HN 0.188 nan 8.230 nan 0.000 0.450 15 R N -0.372 120.062 120.500 -0.110 0.000 3.776 15 R HA -0.161 4.180 4.340 0.001 0.000 0.312 15 R C -0.233 176.002 176.300 -0.107 0.000 1.181 15 R CA 0.419 56.467 56.100 -0.087 0.000 0.836 15 R CB -2.551 27.719 30.300 -0.049 0.000 1.324 15 R HN 0.284 nan 8.270 nan 0.000 0.501 16 I N 1.949 122.418 120.570 -0.170 0.000 2.347 16 I HA 0.067 4.238 4.170 0.001 0.000 0.294 16 I C 0.718 176.769 176.117 -0.110 0.000 1.090 16 I CA 0.002 61.187 61.300 -0.192 0.000 1.314 16 I CB 0.590 38.360 38.000 -0.383 0.000 1.423 16 I HN -0.076 nan 8.210 nan 0.000 0.503 17 K N 5.628 125.990 120.400 -0.063 0.000 2.412 17 K HA 0.045 4.366 4.320 0.001 0.000 0.281 17 K C 1.088 177.671 176.600 -0.029 0.000 1.027 17 K CA -0.194 56.069 56.287 -0.040 0.000 0.989 17 K CB 0.778 33.264 32.500 -0.023 0.000 0.935 17 K HN 0.510 nan 8.250 nan 0.000 0.475 18 E N 2.438 122.621 120.200 -0.028 0.000 2.160 18 E HA -0.263 4.088 4.350 0.001 0.000 0.195 18 E C 1.687 178.284 176.600 -0.006 0.000 0.991 18 E CA 1.185 57.574 56.400 -0.018 0.000 0.810 18 E CB 0.175 29.863 29.700 -0.020 0.000 0.742 18 E HN 0.445 nan 8.360 nan 0.000 0.466 19 K N 1.312 121.709 120.400 -0.006 0.000 2.211 19 K HA -0.131 4.189 4.320 0.001 0.000 0.203 19 K C -0.155 176.450 176.600 0.009 0.000 1.050 19 K CA 0.969 57.257 56.287 0.000 0.000 0.945 19 K CB 0.064 32.562 32.500 -0.002 0.000 0.732 19 K HN -0.086 nan 8.250 nan 0.000 0.451 20 D N 1.459 121.866 120.400 0.011 0.000 2.517 20 D HA 0.106 4.747 4.640 0.001 0.000 0.220 20 D C 0.854 177.178 176.300 0.039 0.000 1.158 20 D CA 0.025 54.041 54.000 0.027 0.000 0.992 20 D CB 0.819 41.639 40.800 0.033 0.000 1.058 20 D HN 0.356 nan 8.370 nan 0.000 0.516 21 G N 1.473 110.294 108.800 0.035 0.000 2.433 21 G HA2 -0.363 3.598 3.960 0.001 0.000 0.216 21 G HA3 -0.363 3.598 3.960 0.001 0.000 0.216 21 G C 1.596 176.531 174.900 0.057 0.000 1.186 21 G CA 1.226 46.349 45.100 0.039 0.000 0.779 21 G HN 0.507 nan 8.290 nan 0.000 0.543 22 E N 0.912 121.148 120.200 0.060 0.000 2.058 22 E HA -0.212 4.139 4.350 0.001 0.000 0.194 22 E C 2.140 178.811 176.600 0.119 0.000 0.997 22 E CA 1.831 58.276 56.400 0.074 0.000 0.801 22 E CB -0.809 28.927 29.700 0.060 0.000 0.746 22 E HN 0.699 nan 8.360 nan 0.000 0.450 23 E N -0.519 119.769 120.200 0.147 0.000 2.049 23 E HA -0.225 4.126 4.350 0.001 0.000 0.198 23 E C 2.565 179.366 176.600 0.335 0.000 1.007 23 E CA 1.339 57.898 56.400 0.267 0.000 0.809 23 E CB -0.134 29.712 29.700 0.243 0.000 0.749 23 E HN 0.411 nan 8.360 nan 0.000 0.450 24 R N 0.555 121.157 120.500 0.169 0.000 2.091 24 R HA -0.163 4.178 4.340 0.001 0.000 0.238 24 R C 2.455 178.843 176.300 0.146 0.000 1.136 24 R CA 1.502 57.672 56.100 0.116 0.000 0.959 24 R CB -0.170 30.152 30.300 0.038 0.000 0.856 24 R HN 0.032 nan 8.270 nan 0.000 0.437 25 K N 0.868 121.340 120.400 0.120 0.000 2.009 25 K HA -0.162 4.158 4.320 0.001 0.000 0.210 25 K C 2.007 178.679 176.600 0.120 0.000 1.049 25 K CA 1.567 57.913 56.287 0.099 0.000 0.929 25 K CB -0.108 32.436 32.500 0.073 0.000 0.714 25 K HN 0.092 nan 8.250 nan 0.000 0.440 26 I N 0.052 120.708 120.570 0.143 0.000 2.179 26 I HA -0.292 3.879 4.170 0.001 0.000 0.242 26 I C 2.058 178.264 176.117 0.149 0.000 1.088 26 I CA 1.353 62.724 61.300 0.117 0.000 1.357 26 I CB -0.386 37.668 38.000 0.089 0.000 1.051 26 I HN 0.196 nan 8.210 nan 0.000 0.409 27 Y N 0.795 121.159 120.300 0.106 0.000 2.128 27 Y HA -0.289 4.263 4.550 0.002 0.000 0.284 27 Y C 2.661 178.579 175.900 0.031 0.000 1.154 27 Y CA 1.653 59.785 58.100 0.052 0.000 1.149 27 Y CB -0.664 37.769 38.460 -0.044 0.000 0.976 27 Y HN 0.137 nan 8.280 nan 0.000 0.505 28 A N -0.450 122.491 122.820 0.201 0.000 1.972 28 A HA -0.224 4.097 4.320 0.001 0.000 0.219 28 A C 2.052 179.690 177.584 0.090 0.000 1.169 28 A CA 2.010 54.117 52.037 0.117 0.000 0.635 28 A CB -0.496 18.558 19.000 0.090 0.000 0.810 28 A HN 0.418 nan 8.150 nan 0.000 0.446 29 E N -0.137 120.117 120.200 0.090 0.000 2.086 29 E HA -0.085 4.265 4.350 0.001 0.000 0.190 29 E C 1.917 178.553 176.600 0.059 0.000 0.975 29 E CA 1.587 58.025 56.400 0.063 0.000 0.813 29 E CB -0.294 29.437 29.700 0.053 0.000 0.768 29 E HN 0.498 nan 8.360 nan 0.000 0.457 30 V N -1.040 118.918 119.914 0.073 0.000 3.129 30 V HA 0.229 4.350 4.120 0.001 0.000 0.259 30 V C 0.767 176.910 176.094 0.081 0.000 1.116 30 V CA 0.384 62.725 62.300 0.069 0.000 1.127 30 V CB -0.410 31.456 31.823 0.071 0.000 0.742 30 V HN 0.030 nan 8.190 nan 0.000 0.474 31 L N 2.317 123.592 121.223 0.086 0.000 2.362 31 L HA 0.565 4.906 4.340 0.001 0.000 0.275 31 L C -0.739 176.154 176.870 0.038 0.000 0.998 31 L CA -0.920 53.962 54.840 0.070 0.000 0.820 31 L CB 1.799 43.901 42.059 0.073 0.000 1.270 31 L HN 0.257 nan 8.230 nan 0.000 0.415 32 D N 1.626 122.041 120.400 0.025 0.000 2.411 32 D HA 0.129 4.770 4.640 0.001 0.000 0.251 32 D C 1.207 177.479 176.300 -0.047 0.000 1.201 32 D CA -0.377 53.626 54.000 0.005 0.000 0.996 32 D CB 0.921 41.732 40.800 0.018 0.000 1.101 32 D HN 0.556 nan 8.370 nan 0.000 0.504 33 G N -0.350 108.416 108.800 -0.055 0.000 2.422 33 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 33 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 33 G C 1.409 176.178 174.900 -0.218 0.000 1.146 33 G CA 0.876 45.885 45.100 -0.152 0.000 0.769 33 G HN 0.609 nan 8.290 nan 0.000 0.547 34 R N -0.315 120.135 120.500 -0.084 0.000 2.075 34 R HA -0.011 4.330 4.340 0.001 0.000 0.232 34 R C 2.343 178.607 176.300 -0.060 0.000 1.126 34 R CA 1.685 57.757 56.100 -0.046 0.000 0.963 34 R CB -1.255 29.063 30.300 0.030 0.000 0.858 34 R HN 0.159 nan 8.270 nan 0.000 0.435 35 T N 1.751 116.281 114.554 -0.039 0.000 2.821 35 T HA -0.030 4.321 4.350 0.001 0.000 0.267 35 T C 1.760 176.414 174.700 -0.078 0.000 1.046 35 T CA 0.891 62.983 62.100 -0.015 0.000 1.139 35 T CB -0.105 68.782 68.868 0.032 0.000 0.871 35 T HN -0.018 nan 8.240 nan 0.000 0.454 36 L N 1.232 122.339 121.223 -0.193 0.000 2.046 36 L HA 0.051 4.392 4.340 0.001 0.000 0.208 36 L C 2.380 179.034 176.870 -0.360 0.000 1.077 36 L CA 1.628 56.283 54.840 -0.309 0.000 0.747 36 L CB -0.744 41.012 42.059 -0.506 0.000 0.896 36 L HN 0.175 nan 8.230 nan 0.000 0.432 37 K N -1.304 118.809 120.400 -0.478 0.000 2.097 37 K HA -0.159 4.162 4.320 0.001 0.000 0.206 37 K C 1.915 178.534 176.600 0.033 0.000 1.049 37 K CA 1.687 57.916 56.287 -0.097 0.000 0.933 37 K CB 0.005 32.487 32.500 -0.029 0.000 0.717 37 K HN 0.265 nan 8.250 nan 0.000 0.442 38 T N 1.480 116.021 114.554 -0.022 0.000 2.777 38 T HA -0.067 4.284 4.350 0.001 0.000 0.266 38 T C 1.706 176.420 174.700 0.023 0.000 1.040 38 T CA 1.156 63.248 62.100 -0.013 0.000 1.141 38 T CB -0.082 68.771 68.868 -0.026 0.000 0.868 38 T HN 0.149 nan 8.240 nan 0.000 0.444 39 L N -0.086 121.160 121.223 0.039 0.000 2.046 39 L HA -0.110 4.231 4.340 0.001 0.000 0.208 39 L C 2.432 179.396 176.870 0.157 0.000 1.077 39 L CA 1.432 56.316 54.840 0.073 0.000 0.747 39 L CB -0.600 41.484 42.059 0.043 0.000 0.896 39 L HN 0.272 nan 8.230 nan 0.000 0.432 40 Y N 1.363 121.692 120.300 0.048 0.000 2.145 40 Y HA -0.290 4.260 4.550 0.001 0.000 0.286 40 Y C 2.614 178.555 175.900 0.070 0.000 1.145 40 Y CA 1.689 59.846 58.100 0.095 0.000 1.148 40 Y CB -0.479 38.113 38.460 0.221 0.000 0.981 40 Y HN 0.045 nan 8.280 nan 0.000 0.507 41 K N 0.119 120.491 120.400 -0.047 0.000 2.074 41 K HA -0.207 4.114 4.320 0.001 0.000 0.209 41 K C 2.100 178.683 176.600 -0.030 0.000 1.048 41 K CA 2.113 58.316 56.287 -0.141 0.000 0.926 41 K CB -0.457 31.988 32.500 -0.091 0.000 0.713 41 K HN 0.470 nan 8.250 nan 0.000 0.444 42 L N 0.186 121.440 121.223 0.052 0.000 2.156 42 L HA -0.125 4.216 4.340 0.001 0.000 0.208 42 L C 2.652 179.617 176.870 0.158 0.000 1.095 42 L CA 1.143 56.069 54.840 0.143 0.000 0.770 42 L CB -0.377 41.750 42.059 0.113 0.000 0.914 42 L HN 0.307 nan 8.230 nan 0.000 0.439 43 S N -0.106 115.672 115.700 0.130 0.000 2.345 43 S HA -0.164 4.307 4.470 0.001 0.000 0.220 43 S C 2.194 176.840 174.600 0.077 0.000 1.031 43 S CA 1.201 59.478 58.200 0.127 0.000 0.996 43 S CB -0.107 63.208 63.200 0.192 0.000 0.882 43 S HN 0.404 nan 8.310 nan 0.000 0.445 44 A N 1.446 124.285 122.820 0.033 0.000 1.908 44 A HA -0.113 4.208 4.320 0.001 0.000 0.218 44 A C 2.126 179.675 177.584 -0.058 0.000 1.181 44 A CA 1.777 53.789 52.037 -0.041 0.000 0.627 44 A CB -0.656 18.221 19.000 -0.204 0.000 0.818 44 A HN 0.657 nan 8.150 nan 0.000 0.445 45 K N -1.956 118.413 120.400 -0.052 0.000 2.280 45 K HA 0.039 4.360 4.320 0.001 0.000 0.202 45 K C 1.300 177.769 176.600 -0.219 0.000 1.047 45 K CA 0.747 56.980 56.287 -0.090 0.000 0.942 45 K CB -0.159 32.353 32.500 0.020 0.000 0.739 45 K HN 0.731 nan 8.250 nan 0.000 0.457 46 G N -0.504 108.193 108.800 -0.171 0.000 2.255 46 G HA2 -0.254 3.707 3.960 0.001 0.000 0.196 46 G HA3 -0.254 3.707 3.960 0.001 0.000 0.196 46 G C 0.716 175.497 174.900 -0.198 0.000 0.998 46 G CA -0.124 44.844 45.100 -0.220 0.000 0.656 46 G HN 0.250 nan 8.290 nan 0.000 0.490 47 Y N 0.486 120.786 120.300 0.001 0.000 2.220 47 Y HA 0.377 4.928 4.550 0.002 0.000 0.291 47 Y C 1.683 177.593 175.900 0.018 0.000 1.129 47 Y CA 0.980 59.090 58.100 0.016 0.000 1.161 47 Y CB 0.220 38.696 38.460 0.027 0.000 0.997 47 Y HN 0.236 nan 8.280 nan 0.000 0.522 48 I N -0.018 120.654 120.570 0.169 0.000 2.362 48 I HA 0.102 4.273 4.170 0.001 0.000 0.289 48 I C 0.610 176.764 176.117 0.061 0.000 0.994 48 I CA -0.108 61.253 61.300 0.101 0.000 1.158 48 I CB 1.876 39.935 38.000 0.099 0.000 1.315 48 I HN 0.026 nan 8.210 nan 0.000 0.451 49 T N 4.415 118.992 114.554 0.039 0.000 2.866 49 T HA 0.282 4.632 4.350 0.001 0.000 0.250 49 T C 0.570 175.284 174.700 0.023 0.000 1.033 49 T CA 0.646 62.761 62.100 0.026 0.000 1.145 49 T CB 0.269 69.149 68.868 0.020 0.000 0.866 49 T HN 0.702 nan 8.240 nan 0.000 0.434 53 G N -0.732 108.242 108.800 0.290 0.000 2.544 53 G HA2 0.497 4.458 3.960 0.001 0.000 0.242 53 G HA3 0.497 4.458 3.960 0.001 0.000 0.242 53 G C 0.084 175.169 174.900 0.309 0.000 1.247 53 G CA 0.133 45.384 45.100 0.252 0.000 0.840 53 G HN 1.007 nan 8.290 nan 0.000 0.578 54 V N 2.745 122.788 119.914 0.215 0.000 2.508 54 V HA 0.056 4.176 4.120 0.001 0.000 0.281 54 V C 0.894 176.966 176.094 -0.037 0.000 1.041 54 V CA -0.382 61.935 62.300 0.029 0.000 1.016 54 V CB 1.177 32.972 31.823 -0.047 0.000 0.984 54 V HN 0.561 nan 8.190 nan 0.000 0.478 55 I N 2.651 123.143 120.570 -0.129 0.000 3.039 55 I HA 0.160 4.331 4.170 0.001 0.000 0.270 55 I C 0.978 177.032 176.117 -0.105 0.000 1.150 55 I CA 1.047 62.328 61.300 -0.033 0.000 1.448 55 I CB 0.315 38.360 38.000 0.075 0.000 1.197 55 I HN 0.691 nan 8.210 nan 0.000 0.450 56 S N -0.503 115.061 115.700 -0.225 0.000 2.533 56 S HA 0.460 4.931 4.470 0.001 0.000 0.271 56 S C -0.723 173.709 174.600 -0.279 0.000 1.143 56 S CA -0.351 57.732 58.200 -0.196 0.000 0.891 56 S CB 1.949 65.056 63.200 -0.156 0.000 1.105 56 S HN 0.143 nan 8.310 nan 0.000 0.468 57 T N 2.941 117.378 114.554 -0.195 0.000 2.892 57 T HA 0.711 5.062 4.350 0.001 0.000 0.311 57 T C 0.087 174.710 174.700 -0.128 0.000 1.033 57 T CA 0.132 62.122 62.100 -0.183 0.000 0.991 57 T CB 0.075 68.861 68.868 -0.137 0.000 0.981 57 T HN 0.941 nan 8.240 nan 0.000 0.457 58 G N 2.781 111.501 108.800 -0.132 0.000 2.788 58 G HA2 0.438 4.399 3.960 0.001 0.000 0.293 58 G HA3 0.438 4.399 3.960 0.001 0.000 0.293 58 G C 0.355 175.205 174.900 -0.084 0.000 1.305 58 G CA -0.691 44.346 45.100 -0.104 0.000 1.005 58 G HN 0.651 nan 8.290 nan 0.000 0.496 59 K N -1.064 119.292 120.400 -0.073 0.000 2.167 59 K HA 0.035 4.355 4.320 0.001 0.000 0.203 59 K C 1.808 178.374 176.600 -0.057 0.000 1.052 59 K CA 1.329 57.579 56.287 -0.061 0.000 0.956 59 K CB 0.200 32.663 32.500 -0.062 0.000 0.735 59 K HN 0.434 nan 8.250 nan 0.000 0.451 60 E N -0.946 119.220 120.200 -0.058 0.000 2.330 60 E HA 0.230 4.580 4.350 0.001 0.000 0.200 60 E C -0.654 175.929 176.600 -0.029 0.000 0.922 60 E CA 0.193 56.580 56.400 -0.022 0.000 0.935 60 E CB 1.367 31.069 29.700 0.004 0.000 0.917 60 E HN 0.220 nan 8.360 nan 0.000 0.491 61 A N 0.320 123.056 122.820 -0.140 0.000 2.539 61 A HA 0.668 4.989 4.320 0.001 0.000 0.296 61 A C -1.302 176.139 177.584 -0.238 0.000 1.073 61 A CA -0.859 51.002 52.037 -0.293 0.000 0.700 61 A CB 1.253 19.863 19.000 -0.650 0.000 1.296 61 A HN -0.006 nan 8.150 nan 0.000 0.405 62 N N -0.008 118.547 118.700 -0.241 0.000 2.319 62 N HA 0.635 5.376 4.740 0.001 0.000 0.305 62 N C -1.423 173.815 175.510 -0.455 0.000 1.103 62 N CA -0.284 52.551 53.050 -0.359 0.000 0.815 62 N CB 2.250 40.557 38.487 -0.300 0.000 1.288 62 N HN 0.365 nan 8.380 nan 0.000 0.493 63 V N 2.302 121.818 119.914 -0.664 0.000 2.588 63 V HA 0.583 4.704 4.120 0.001 0.000 0.304 63 V C -0.968 174.754 176.094 -0.620 0.000 1.042 63 V CA -0.643 61.399 62.300 -0.430 0.000 0.877 63 V CB 0.942 32.647 31.823 -0.197 0.000 0.996 63 V HN 0.485 nan 8.190 nan 0.000 0.425 64 F N 2.373 122.337 119.950 0.023 0.000 2.593 64 F HA 0.561 5.090 4.527 0.003 0.000 0.320 64 F C -0.432 175.448 175.800 0.133 0.000 1.060 64 F CA -0.998 57.043 58.000 0.068 0.000 0.940 64 F CB 1.582 40.617 39.000 0.057 0.000 1.268 64 F HN 0.485 nan 8.300 nan 0.000 0.475 65 Y N 1.665 122.102 120.300 0.229 0.000 2.309 65 Y HA 0.646 5.197 4.550 0.001 0.000 0.327 65 Y C -0.448 175.508 175.900 0.095 0.000 1.172 65 Y CA -0.551 57.570 58.100 0.036 0.000 1.280 65 Y CB 0.607 38.954 38.460 -0.189 0.000 1.234 65 Y HN 0.714 nan 8.280 nan 0.000 0.512 66 A N 5.007 127.414 122.820 -0.689 0.000 2.572 66 A HA 0.438 4.759 4.320 0.001 0.000 0.295 66 A C -1.685 175.580 177.584 -0.531 0.000 1.072 66 A CA -0.994 50.827 52.037 -0.361 0.000 0.691 66 A CB 1.163 20.111 19.000 -0.086 0.000 1.291 66 A HN 0.709 nan 8.150 nan 0.000 0.404 67 D N 0.657 120.965 120.400 -0.152 0.000 2.225 67 D HA 0.558 5.199 4.640 0.001 0.000 0.248 67 D C 0.309 176.598 176.300 -0.017 0.000 1.096 67 D CA 0.613 54.583 54.000 -0.050 0.000 0.863 67 D CB 1.947 42.783 40.800 0.060 0.000 1.156 67 D HN 0.822 nan 8.370 nan 0.000 0.450 68 G N -0.058 108.740 108.800 -0.003 0.000 2.921 68 G HA2 0.584 4.545 3.960 0.001 0.000 0.291 68 G HA3 0.584 4.545 3.960 0.001 0.000 0.291 68 G C -1.449 173.459 174.900 0.015 0.000 1.370 68 G CA -0.430 44.685 45.100 0.025 0.000 0.847 68 G HN 0.327 nan 8.290 nan 0.000 0.532 69 V N 0.196 120.124 119.914 0.025 0.000 2.686 69 V HA 0.691 4.812 4.120 0.001 0.000 0.306 69 V C -1.530 174.595 176.094 0.052 0.000 1.065 69 V CA -0.547 61.755 62.300 0.003 0.000 0.894 69 V CB 1.549 33.351 31.823 -0.034 0.000 1.004 69 V HN 0.786 nan 8.190 nan 0.000 0.424 70 F N 3.949 123.784 119.950 -0.191 0.000 2.581 70 F HA 0.673 5.201 4.527 0.002 0.000 0.311 70 F C 0.261 175.996 175.800 -0.108 0.000 1.113 70 F CA -0.147 57.729 58.000 -0.206 0.000 0.935 70 F CB 1.617 40.232 39.000 -0.643 0.000 1.232 70 F HN 0.645 nan 8.300 nan 0.000 0.445 71 D N 2.658 122.579 120.400 -0.798 0.000 3.685 71 D HA -0.263 4.378 4.640 0.001 0.000 0.152 71 D C 1.543 177.676 176.300 -0.278 0.000 0.966 71 D CA 2.206 55.842 54.000 -0.607 0.000 1.085 71 D CB -1.100 39.263 40.800 -0.729 0.000 0.521 71 D HN 0.876 nan 8.370 nan 0.000 0.543 72 G N 1.026 109.712 108.800 -0.190 0.000 2.422 72 G HA2 -0.085 3.875 3.960 0.001 0.000 0.218 72 G HA3 -0.085 3.875 3.960 0.001 0.000 0.218 72 G C 0.565 175.416 174.900 -0.083 0.000 1.146 72 G CA 2.021 47.054 45.100 -0.111 0.000 0.769 72 G HN 0.669 nan 8.290 nan 0.000 0.547 73 K N -0.520 119.843 120.400 -0.062 0.000 2.466 73 K HA 0.500 4.821 4.320 0.001 0.000 0.260 73 K C -3.409 173.192 176.600 0.003 0.000 1.011 73 K CA -2.342 53.933 56.287 -0.021 0.000 0.871 73 K CB 1.645 34.144 32.500 -0.002 0.000 1.404 73 K HN -0.269 nan 8.250 nan 0.000 0.450 74 P HA -0.063 nan 4.420 nan 0.000 0.263 74 P C -0.758 176.567 177.300 0.042 0.000 1.175 74 P CA -0.149 62.965 63.100 0.023 0.000 0.761 74 P CB 0.501 32.219 31.700 0.030 0.000 0.794 75 V N -0.357 119.579 119.914 0.036 0.000 3.049 75 V HA 0.883 5.004 4.120 0.001 0.000 0.309 75 V C -0.280 175.860 176.094 0.076 0.000 1.148 75 V CA -1.367 60.975 62.300 0.069 0.000 0.990 75 V CB 1.595 33.420 31.823 0.003 0.000 1.039 75 V HN 0.578 nan 8.190 nan 0.000 0.430 79 V N 2.791 122.801 119.914 0.161 0.000 2.328 79 V HA 0.468 4.589 4.120 0.001 0.000 0.278 79 V C 0.253 176.457 176.094 0.183 0.000 1.021 79 V CA -0.382 62.025 62.300 0.179 0.000 0.838 79 V CB 1.283 33.235 31.823 0.214 0.000 0.999 79 V HN 0.818 nan 8.190 nan 0.000 0.447 80 K N 5.614 126.075 120.400 0.101 0.000 2.213 80 K HA 0.685 5.005 4.320 0.001 0.000 0.270 80 K C -1.115 175.503 176.600 0.029 0.000 1.002 80 K CA -0.521 55.769 56.287 0.005 0.000 0.868 80 K CB 1.063 33.527 32.500 -0.060 0.000 1.093 80 K HN 0.642 nan 8.250 nan 0.000 0.454 81 I N 5.234 125.796 120.570 -0.013 0.000 2.439 81 I HA 0.203 4.373 4.170 0.001 0.000 0.285 81 I C -0.906 175.177 176.117 -0.058 0.000 1.021 81 I CA -1.018 60.320 61.300 0.064 0.000 1.091 81 I CB 1.038 39.152 38.000 0.190 0.000 1.242 81 I HN 0.569 nan 8.210 nan 0.000 0.439 82 Y N 5.038 125.408 120.300 0.116 0.000 2.346 82 Y HA 0.293 4.844 4.550 0.002 0.000 0.330 82 Y C 0.986 176.919 175.900 0.055 0.000 1.178 82 Y CA -0.214 57.929 58.100 0.072 0.000 1.331 82 Y CB 0.637 39.150 38.460 0.088 0.000 1.253 82 Y HN 0.379 nan 8.280 nan 0.000 0.529 83 R N 3.551 124.138 120.500 0.145 0.000 2.590 83 R HA 0.216 4.556 4.340 0.001 0.000 0.274 83 R C 0.278 176.611 176.300 0.054 0.000 1.061 83 R CA -0.404 55.743 56.100 0.078 0.000 1.081 83 R CB 0.387 30.703 30.300 0.027 0.000 0.984 83 R HN 0.732 nan 8.270 nan 0.000 0.448 94 E N 0.253 120.568 120.200 0.192 0.000 2.268 94 E HA -0.144 4.207 4.350 0.001 0.000 0.195 94 E C 0.981 177.636 176.600 0.091 0.000 0.995 94 E CA 1.038 57.496 56.400 0.098 0.000 0.836 94 E CB -0.303 29.328 29.700 -0.115 0.000 0.763 94 E HN 0.369 nan 8.360 nan 0.000 0.491 95 Y N 0.378 120.842 120.300 0.273 0.000 2.482 95 Y HA 0.229 4.779 4.550 0.001 0.000 0.270 95 Y C 1.703 177.679 175.900 0.127 0.000 1.152 95 Y CA 0.206 58.395 58.100 0.149 0.000 1.292 95 Y CB 0.281 38.822 38.460 0.135 0.000 1.070 95 Y HN 0.008 nan 8.280 nan 0.000 0.528 96 L N -2.134 119.262 121.223 0.288 0.000 2.265 96 L HA 0.070 4.411 4.340 0.001 0.000 0.195 96 L C 0.062 176.989 176.870 0.093 0.000 1.083 96 L CA -0.006 54.882 54.840 0.081 0.000 0.798 96 L CB -0.356 41.644 42.059 -0.099 0.000 0.989 96 L HN -0.049 nan 8.230 nan 0.000 0.472 97 Y N 0.675 121.108 120.300 0.222 0.000 2.497 97 Y HA 0.308 4.859 4.550 0.001 0.000 0.334 97 Y C 1.376 177.373 175.900 0.163 0.000 1.199 97 Y CA 0.852 59.049 58.100 0.162 0.000 1.425 97 Y CB 0.320 38.838 38.460 0.097 0.000 1.291 97 Y HN 0.292 nan 8.280 nan 0.000 0.562 98 G N 1.329 110.253 108.800 0.207 0.000 2.195 98 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 98 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 98 G C -0.212 174.738 174.900 0.084 0.000 0.984 98 G CA -0.002 45.066 45.100 -0.054 0.000 0.633 98 G HN 0.635 nan 8.290 nan 0.000 0.525 99 D N 1.272 121.837 120.400 0.275 0.000 2.317 99 D HA 0.307 4.948 4.640 0.001 0.000 0.234 99 D C 1.754 178.154 176.300 0.167 0.000 1.112 99 D CA 0.049 54.218 54.000 0.281 0.000 0.840 99 D CB 0.783 41.805 40.800 0.371 0.000 1.078 99 D HN 0.409 nan 8.370 nan 0.000 0.486 100 E N 4.126 124.371 120.200 0.075 0.000 2.265 100 E HA -0.220 4.131 4.350 0.001 0.000 0.196 100 E C 0.939 177.490 176.600 -0.082 0.000 0.996 100 E CA 0.804 57.207 56.400 0.005 0.000 0.832 100 E CB -0.094 29.597 29.700 -0.015 0.000 0.756 100 E HN 0.422 nan 8.360 nan 0.000 0.491 101 R N -0.348 120.027 120.500 -0.208 0.000 2.276 101 R HA 0.163 4.504 4.340 0.001 0.000 0.203 101 R C -0.050 175.755 176.300 -0.826 0.000 1.017 101 R CA 0.490 56.241 56.100 -0.582 0.000 1.010 101 R CB -0.016 29.750 30.300 -0.891 0.000 0.900 101 R HN 0.076 nan 8.270 nan 0.000 0.469 102 F N -0.375 119.579 119.950 0.007 0.000 2.579 102 F HA 0.325 4.853 4.527 0.002 0.000 0.325 102 F C 0.555 176.357 175.800 0.004 0.000 1.162 102 F CA -1.157 56.843 58.000 -0.001 0.000 0.946 102 F CB 1.113 40.099 39.000 -0.024 0.000 1.211 102 F HN -0.052 nan 8.300 nan 0.000 0.447 111 E N 1.983 121.990 120.200 -0.322 0.000 2.268 111 E HA -0.050 4.301 4.350 0.001 0.000 0.195 111 E C 1.976 178.463 176.600 -0.189 0.000 0.995 111 E CA 1.645 57.906 56.400 -0.231 0.000 0.836 111 E CB -0.612 29.096 29.700 0.013 0.000 0.763 111 E HN 0.535 nan 8.360 nan 0.000 0.491 112 K N -0.089 120.196 120.400 -0.192 0.000 2.044 112 K HA -0.141 4.180 4.320 0.001 0.000 0.210 112 K C 2.269 178.780 176.600 -0.148 0.000 1.049 112 K CA 1.641 57.839 56.287 -0.148 0.000 0.927 112 K CB -0.408 32.000 32.500 -0.153 0.000 0.713 112 K HN 0.380 nan 8.250 nan 0.000 0.443 113 V N 0.865 120.627 119.914 -0.253 0.000 2.427 113 V HA -0.217 3.904 4.120 0.001 0.000 0.248 113 V C 2.085 178.187 176.094 0.014 0.000 1.051 113 V CA 1.526 63.713 62.300 -0.187 0.000 1.048 113 V CB -0.590 31.100 31.823 -0.222 0.000 0.666 113 V HN 0.129 nan 8.190 nan 0.000 0.456 114 F N -0.450 119.504 119.950 0.006 0.000 2.146 114 F HA -0.059 4.468 4.527 0.001 0.000 0.298 114 F C 2.339 178.124 175.800 -0.024 0.000 1.096 114 F CA 0.448 58.466 58.000 0.030 0.000 1.275 114 F CB -1.010 38.024 39.000 0.055 0.000 1.008 114 F HN 0.067 nan 8.300 nan 0.000 0.480 115 I N -0.916 119.721 120.570 0.112 0.000 2.179 115 I HA -0.351 3.820 4.170 0.001 0.000 0.242 115 I C 2.491 178.446 176.117 -0.270 0.000 1.088 115 I CA 1.325 62.573 61.300 -0.087 0.000 1.357 115 I CB -1.129 36.799 38.000 -0.119 0.000 1.051 115 I HN 0.394 nan 8.210 nan 0.000 0.409 116 W N 2.240 123.309 121.300 -0.385 0.000 2.335 116 W HA -0.269 4.392 4.660 0.001 0.000 0.311 116 W C 2.469 178.700 176.519 -0.480 0.000 1.213 116 W CA 2.279 59.334 57.345 -0.484 0.000 1.274 116 W CB -0.400 28.736 29.460 -0.540 0.000 1.148 116 W HN 0.145 nan 8.180 nan 0.000 0.498 117 T N 0.314 114.774 114.554 -0.158 0.000 2.684 117 T HA -0.289 4.062 4.350 0.001 0.000 0.267 117 T C 1.650 176.189 174.700 -0.268 0.000 1.036 117 T CA 1.904 63.952 62.100 -0.086 0.000 1.148 117 T CB -0.565 68.405 68.868 0.169 0.000 0.863 117 T HN 0.305 nan 8.240 nan 0.000 0.436 118 E N 0.973 120.935 120.200 -0.396 0.000 2.077 118 E HA -0.211 4.140 4.350 0.001 0.000 0.193 118 E C 2.279 178.662 176.600 -0.360 0.000 0.989 118 E CA 1.257 57.242 56.400 -0.691 0.000 0.800 118 E CB -0.091 29.374 29.700 -0.392 0.000 0.746 118 E HN 0.422 nan 8.360 nan 0.000 0.452 119 K N 0.850 120.967 120.400 -0.472 0.000 2.057 119 K HA -0.227 4.094 4.320 0.001 0.000 0.207 119 K C 2.130 178.519 176.600 -0.351 0.000 1.049 119 K CA 1.768 57.765 56.287 -0.484 0.000 0.931 119 K CB -0.103 31.781 32.500 -1.026 0.000 0.714 119 K HN 0.085 nan 8.250 nan 0.000 0.440 120 E N -0.322 119.611 120.200 -0.444 0.000 2.058 120 E HA -0.237 4.114 4.350 0.001 0.000 0.194 120 E C 1.826 178.345 176.600 -0.134 0.000 0.997 120 E CA 1.445 57.664 56.400 -0.303 0.000 0.801 120 E CB -0.261 29.318 29.700 -0.201 0.000 0.746 120 E HN 0.398 nan 8.360 nan 0.000 0.450 121 F N 1.494 121.306 119.950 -0.230 0.000 2.069 121 F HA -0.186 4.342 4.527 0.001 0.000 0.298 121 F C 2.325 178.069 175.800 -0.093 0.000 1.113 121 F CA 1.768 59.677 58.000 -0.152 0.000 1.214 121 F CB -0.085 38.784 39.000 -0.219 0.000 0.978 121 F HN -0.099 nan 8.300 nan 0.000 0.474 122 R N 0.134 120.626 120.500 -0.013 0.000 2.096 122 R HA -0.156 4.184 4.340 0.001 0.000 0.235 122 R C 1.894 178.121 176.300 -0.122 0.000 1.127 122 R CA 1.375 57.451 56.100 -0.041 0.000 0.968 122 R CB -0.621 29.767 30.300 0.147 0.000 0.861 122 R HN 0.373 nan 8.270 nan 0.000 0.440 123 N N 0.923 119.551 118.700 -0.120 0.000 2.142 123 N HA -0.104 4.637 4.740 0.001 0.000 0.186 123 N C 1.948 177.371 175.510 -0.144 0.000 1.023 123 N CA 1.035 54.011 53.050 -0.124 0.000 0.852 123 N CB -0.257 38.138 38.487 -0.155 0.000 0.998 123 N HN 0.164 nan 8.380 nan 0.000 0.424 124 L N 1.304 122.413 121.223 -0.190 0.000 2.046 124 L HA -0.123 4.218 4.340 0.001 0.000 0.208 124 L C 2.297 179.031 176.870 -0.227 0.000 1.077 124 L CA 1.068 55.795 54.840 -0.187 0.000 0.747 124 L CB -0.301 41.636 42.059 -0.202 0.000 0.896 124 L HN 0.081 nan 8.230 nan 0.000 0.432 125 E N 0.368 120.359 120.200 -0.349 0.000 2.051 125 E HA -0.204 4.147 4.350 0.001 0.000 0.192 125 E C 2.342 178.849 176.600 -0.155 0.000 0.991 125 E CA 1.246 57.468 56.400 -0.297 0.000 0.799 125 E CB -0.158 29.303 29.700 -0.398 0.000 0.748 125 E HN 0.477 nan 8.360 nan 0.000 0.449 126 R N 0.506 120.929 120.500 -0.130 0.000 2.083 126 R HA -0.096 4.245 4.340 0.001 0.000 0.237 126 R C 2.399 178.659 176.300 -0.066 0.000 1.137 126 R CA 1.384 57.436 56.100 -0.079 0.000 0.951 126 R CB -0.399 29.863 30.300 -0.064 0.000 0.851 126 R HN 0.111 nan 8.270 nan 0.000 0.434 127 A N 1.326 124.106 122.820 -0.067 0.000 1.902 127 A HA -0.209 4.112 4.320 0.001 0.000 0.217 127 A C 2.082 179.628 177.584 -0.063 0.000 1.181 127 A CA 1.583 53.591 52.037 -0.049 0.000 0.623 127 A CB -0.283 18.705 19.000 -0.021 0.000 0.818 127 A HN 0.110 nan 8.150 nan 0.000 0.443 128 K N 0.661 121.017 120.400 -0.074 0.000 2.025 128 K HA -0.180 4.141 4.320 0.001 0.000 0.207 128 K C 1.881 178.452 176.600 -0.048 0.000 1.049 128 K CA 1.899 58.147 56.287 -0.065 0.000 0.933 128 K CB -0.340 32.116 32.500 -0.073 0.000 0.714 128 K HN 0.700 nan 8.250 nan 0.000 0.438 129 E N -0.448 119.725 120.200 -0.046 0.000 2.160 129 E HA -0.170 4.181 4.350 0.001 0.000 0.195 129 E C 1.558 178.140 176.600 -0.030 0.000 0.991 129 E CA 1.406 57.789 56.400 -0.028 0.000 0.810 129 E CB -0.386 29.299 29.700 -0.026 0.000 0.742 129 E HN 0.287 nan 8.360 nan 0.000 0.466 130 A N 0.553 123.350 122.820 -0.039 0.000 2.238 130 A HA 0.394 4.715 4.320 0.001 0.000 0.208 130 A C 1.884 179.441 177.584 -0.046 0.000 1.177 130 A CA 0.545 52.559 52.037 -0.038 0.000 0.804 130 A CB -0.600 18.377 19.000 -0.037 0.000 0.823 130 A HN 0.568 nan 8.150 nan 0.000 0.482 131 G N -1.304 107.464 108.800 -0.053 0.000 2.136 131 G HA2 -0.200 3.761 3.960 0.001 0.000 0.242 131 G HA3 -0.200 3.761 3.960 0.001 0.000 0.242 131 G C 0.172 175.009 174.900 -0.105 0.000 0.989 131 G CA 0.094 45.153 45.100 -0.068 0.000 0.682 131 G HN 0.784 nan 8.290 nan 0.000 0.522 132 V N 0.829 120.674 119.914 -0.115 0.000 2.715 132 V HA 0.474 4.595 4.120 0.001 0.000 0.299 132 V C 1.330 177.298 176.094 -0.209 0.000 1.054 132 V CA 0.675 62.865 62.300 -0.185 0.000 1.077 132 V CB 1.713 33.446 31.823 -0.151 0.000 0.972 132 V HN 0.606 nan 8.190 nan 0.000 0.484 133 S N 4.735 120.239 115.700 -0.327 0.000 2.494 133 S HA 0.453 4.924 4.470 0.001 0.000 0.312 133 S C -0.478 174.016 174.600 -0.177 0.000 1.121 133 S CA -0.511 57.507 58.200 -0.304 0.000 1.068 133 S CB -0.445 62.475 63.200 -0.466 0.000 1.141 133 S HN 0.892 nan 8.310 nan 0.000 0.527 134 V N 2.809 122.711 119.914 -0.020 0.000 3.078 134 V HA 0.765 4.886 4.120 0.001 0.000 0.311 134 V C -3.015 173.136 176.094 0.094 0.000 1.138 134 V CA -2.920 59.432 62.300 0.087 0.000 1.007 134 V CB 1.103 32.943 31.823 0.028 0.000 1.045 134 V HN 0.469 nan 8.190 nan 0.000 0.432 135 P HA 0.199 nan 4.420 nan 0.000 0.264 135 P C -0.708 176.499 177.300 -0.153 0.000 1.193 135 P CA 0.240 63.294 63.100 -0.077 0.000 0.763 135 P CB 0.280 31.892 31.700 -0.146 0.000 0.810 136 Q N 6.315 126.009 119.800 -0.177 0.000 2.239 136 Q HA 0.079 4.420 4.340 0.001 0.000 0.286 136 Q C -2.202 173.482 176.000 -0.526 0.000 1.102 136 Q CA -1.145 54.513 55.803 -0.241 0.000 0.936 136 Q CB -0.345 28.324 28.738 -0.114 0.000 1.127 136 Q HN 0.291 nan 8.270 nan 0.000 0.380 137 P HA 0.056 nan 4.420 nan 0.000 0.278 137 P C -0.862 176.307 177.300 -0.218 0.000 1.238 137 P CA -0.026 62.861 63.100 -0.355 0.000 0.794 137 P CB 0.704 32.215 31.700 -0.316 0.000 0.955 138 Y N -0.017 120.295 120.300 0.019 0.000 2.687 138 Y HA 0.221 4.772 4.550 0.002 0.000 0.246 138 Y C 1.495 177.566 175.900 0.285 0.000 1.061 138 Y CA 0.682 58.728 58.100 -0.090 0.000 1.400 138 Y CB -0.711 37.620 38.460 -0.214 0.000 1.325 138 Y HN 0.329 nan 8.280 nan 0.000 0.498 139 T N -1.386 113.331 114.554 0.272 0.000 2.681 139 T HA 0.600 4.951 4.350 0.001 0.000 0.296 139 T C -1.396 173.215 174.700 -0.149 0.000 1.157 139 T CA -0.704 61.301 62.100 -0.157 0.000 1.025 139 T CB 2.082 70.635 68.868 -0.525 0.000 1.441 139 T HN 0.274 nan 8.240 nan 0.000 0.504 143 N N 1.717 120.551 118.700 0.224 0.000 2.314 143 N HA 0.083 4.824 4.740 0.001 0.000 0.200 143 N C -0.231 175.463 175.510 0.307 0.000 1.135 143 N CA 0.093 53.370 53.050 0.379 0.000 0.835 143 N CB 0.417 39.153 38.487 0.416 0.000 0.989 143 N HN 0.017 nan 8.380 nan 0.000 0.478 144 V N 1.586 121.628 119.914 0.213 0.000 2.417 144 V HA 0.398 4.519 4.120 0.001 0.000 0.291 144 V C -0.538 175.669 176.094 0.188 0.000 1.024 144 V CA -1.030 61.374 62.300 0.174 0.000 0.861 144 V CB 1.630 33.513 31.823 0.099 0.000 0.985 144 V HN 0.175 nan 8.190 nan 0.000 0.436 145 L N 6.705 128.043 121.223 0.192 0.000 2.341 145 L HA 0.709 5.049 4.340 0.001 0.000 0.278 145 L C -0.671 176.284 176.870 0.142 0.000 1.005 145 L CA 0.213 55.169 54.840 0.193 0.000 0.818 145 L CB 1.277 43.464 42.059 0.213 0.000 1.259 145 L HN 0.539 nan 8.230 nan 0.000 0.418 149 F N 6.096 126.026 119.950 -0.033 0.000 2.506 149 F HA 0.305 4.833 4.527 0.001 0.000 0.371 149 F C -0.346 175.426 175.800 -0.047 0.000 1.078 149 F CA -0.247 57.748 58.000 -0.007 0.000 1.195 149 F CB 0.401 39.463 39.000 0.103 0.000 1.099 149 F HN 0.335 nan 8.300 nan 0.000 0.548 150 I N 6.783 126.912 120.570 -0.735 0.000 2.307 150 I HA 0.575 4.746 4.170 0.001 0.000 0.289 150 I C 0.527 176.128 176.117 -0.860 0.000 1.021 150 I CA -0.103 60.770 61.300 -0.712 0.000 1.224 150 I CB -0.007 37.524 38.000 -0.782 0.000 1.376 150 I HN 0.774 nan 8.210 nan 0.000 0.470 151 G N 6.827 115.336 108.800 -0.485 0.000 2.350 151 G HA2 0.192 4.152 3.960 0.001 0.000 0.276 151 G HA3 0.192 4.152 3.960 0.001 0.000 0.276 151 G C -1.462 173.484 174.900 0.076 0.000 1.313 151 G CA -0.644 44.313 45.100 -0.237 0.000 0.903 151 G HN 0.381 nan 8.290 nan 0.000 0.490 152 E N 0.458 120.757 120.200 0.165 0.000 2.393 152 E HA 0.442 4.793 4.350 0.001 0.000 0.273 152 E C -1.000 175.697 176.600 0.161 0.000 0.918 152 E CA -0.473 56.026 56.400 0.166 0.000 0.773 152 E CB 1.861 31.609 29.700 0.079 0.000 1.275 152 E HN 0.665 nan 8.360 nan 0.000 0.451 153 D N 1.536 121.981 120.400 0.076 0.000 2.751 153 D HA -0.221 4.420 4.640 0.001 0.000 0.233 153 D C -0.297 175.923 176.300 -0.134 0.000 1.149 153 D CA 1.355 55.340 54.000 -0.025 0.000 0.682 153 D CB -0.775 40.020 40.800 -0.008 0.000 1.068 153 D HN 0.783 nan 8.370 nan 0.000 0.429 154 E N -2.892 117.147 120.200 -0.269 0.000 3.673 154 E HA -0.262 4.088 4.350 0.001 0.000 0.309 154 E C -0.119 176.377 176.600 -0.174 0.000 0.819 154 E CA 0.747 56.682 56.400 -0.775 0.000 1.111 154 E CB -0.752 28.325 29.700 -1.038 0.000 1.561 154 E HN 0.272 nan 8.360 nan 0.000 0.450 155 L N 0.853 122.201 121.223 0.208 0.000 2.329 155 L HA 0.447 4.787 4.340 0.001 0.000 0.279 155 L C -2.026 175.065 176.870 0.368 0.000 1.014 155 L CA -2.094 52.927 54.840 0.301 0.000 0.814 155 L CB 0.872 43.000 42.059 0.115 0.000 1.257 155 L HN -0.221 nan 8.230 nan 0.000 0.424 156 P HA 0.175 nan 4.420 nan 0.000 0.271 156 P C -0.823 176.399 177.300 -0.131 0.000 1.218 156 P CA -0.493 62.528 63.100 -0.132 0.000 0.780 156 P CB 0.776 32.433 31.700 -0.072 0.000 0.901 157 A N 4.909 127.586 122.820 -0.238 0.000 2.520 157 A HA 0.292 4.613 4.320 0.001 0.000 0.235 157 A C -1.722 175.824 177.584 -0.062 0.000 1.065 157 A CA -0.773 51.184 52.037 -0.134 0.000 0.764 157 A CB -1.432 17.457 19.000 -0.185 0.000 1.002 157 A HN 0.475 nan 8.150 nan 0.000 0.502 158 P HA 0.211 nan 4.420 nan 0.000 0.275 158 P C 0.242 177.554 177.300 0.019 0.000 1.228 158 P CA -0.035 63.072 63.100 0.012 0.000 0.786 158 P CB 0.561 32.284 31.700 0.038 0.000 0.927 159 T N -0.480 114.065 114.554 -0.014 0.000 2.813 159 T HA 0.152 4.503 4.350 0.001 0.000 0.297 159 T C 1.720 176.371 174.700 -0.082 0.000 1.036 159 T CA -0.611 61.464 62.100 -0.042 0.000 1.044 159 T CB 0.070 68.896 68.868 -0.071 0.000 0.993 159 T HN 0.238 nan 8.240 nan 0.000 0.535 160 L N 1.293 122.419 121.223 -0.161 0.000 2.043 160 L HA -0.139 4.202 4.340 0.001 0.000 0.212 160 L C 2.984 179.693 176.870 -0.268 0.000 1.075 160 L CA 1.617 56.304 54.840 -0.255 0.000 0.752 160 L CB -1.072 40.682 42.059 -0.508 0.000 0.891 160 L HN 0.772 nan 8.230 nan 0.000 0.432 161 V N -2.599 117.077 119.914 -0.396 0.000 2.407 161 V HA -0.234 3.887 4.120 0.001 0.000 0.248 161 V C 2.082 178.097 176.094 -0.131 0.000 1.055 161 V CA 1.688 63.791 62.300 -0.328 0.000 1.049 161 V CB -0.851 30.584 31.823 -0.647 0.000 0.662 161 V HN 0.447 nan 8.190 nan 0.000 0.455 162 E N 0.632 120.769 120.200 -0.105 0.000 2.106 162 E HA -0.103 4.248 4.350 0.001 0.000 0.192 162 E C 2.256 178.848 176.600 -0.013 0.000 0.984 162 E CA 1.427 57.805 56.400 -0.037 0.000 0.806 162 E CB -0.279 29.407 29.700 -0.022 0.000 0.750 162 E HN 0.563 nan 8.360 nan 0.000 0.458 163 L N 0.298 121.509 121.223 -0.021 0.000 2.017 163 L HA -0.151 4.189 4.340 0.001 0.000 0.208 163 L C 1.874 178.740 176.870 -0.007 0.000 1.073 163 L CA 1.019 55.852 54.840 -0.012 0.000 0.745 163 L CB -1.111 40.927 42.059 -0.035 0.000 0.894 163 L HN 0.321 nan 8.230 nan 0.000 0.432 164 G N -0.120 108.689 108.800 0.014 0.000 2.698 164 G HA2 -0.435 3.525 3.960 0.001 0.000 0.337 164 G HA3 -0.435 3.525 3.960 0.001 0.000 0.337 164 G C 1.078 176.040 174.900 0.104 0.000 1.286 164 G CA 0.732 45.889 45.100 0.095 0.000 1.000 164 G HN 0.237 nan 8.290 nan 0.000 0.547 165 R N 0.409 120.983 120.500 0.123 0.000 2.174 165 R HA -0.128 4.213 4.340 0.001 0.000 0.253 165 R C 2.382 178.719 176.300 0.062 0.000 1.165 165 R CA 1.754 57.921 56.100 0.111 0.000 0.984 165 R CB -0.501 29.835 30.300 0.060 0.000 0.873 165 R HN 0.637 nan 8.270 nan 0.000 0.456 166 E N 0.735 120.949 120.200 0.023 0.000 2.204 166 E HA -0.095 4.255 4.350 0.001 0.000 0.194 166 E C 2.047 178.630 176.600 -0.029 0.000 0.989 166 E CA 0.465 56.869 56.400 0.006 0.000 0.824 166 E CB -0.127 29.580 29.700 0.013 0.000 0.756 166 E HN 0.360 nan 8.360 nan 0.000 0.477 167 L N 0.408 121.568 121.223 -0.104 0.000 2.261 167 L HA -0.193 4.147 4.340 0.001 0.000 0.216 167 L C 2.157 178.967 176.870 -0.099 0.000 1.114 167 L CA 1.092 55.810 54.840 -0.203 0.000 0.777 167 L CB -0.169 41.569 42.059 -0.535 0.000 0.910 167 L HN 0.018 nan 8.230 nan 0.000 0.440 168 K N -0.230 120.170 120.400 0.001 0.000 2.288 168 K HA -0.087 4.233 4.320 0.001 0.000 0.201 168 K C 1.456 178.072 176.600 0.027 0.000 1.048 168 K CA 0.757 57.075 56.287 0.051 0.000 0.956 168 K CB 0.114 32.663 32.500 0.083 0.000 0.746 168 K HN 0.367 nan 8.250 nan 0.000 0.461 169 E N 0.329 120.539 120.200 0.016 0.000 2.474 169 E HA 0.038 4.389 4.350 0.001 0.000 0.195 169 E C 0.269 176.882 176.600 0.021 0.000 1.039 169 E CA 0.116 56.528 56.400 0.020 0.000 0.881 169 E CB 0.183 29.897 29.700 0.023 0.000 0.970 169 E HN 0.052 nan 8.360 nan 0.000 0.486 170 L N 1.323 122.550 121.223 0.006 0.000 2.440 170 L HA 0.264 4.605 4.340 0.001 0.000 0.262 170 L C 0.399 177.275 176.870 0.010 0.000 1.072 170 L CA -0.583 54.263 54.840 0.010 0.000 0.798 170 L CB 0.466 42.505 42.059 -0.034 0.000 1.307 170 L HN -0.201 nan 8.230 nan 0.000 0.475 171 D N -0.166 120.247 120.400 0.022 0.000 2.517 171 D HA 0.053 4.694 4.640 0.001 0.000 0.220 171 D C 0.953 177.265 176.300 0.020 0.000 1.158 171 D CA 0.186 54.202 54.000 0.027 0.000 0.992 171 D CB 0.467 41.294 40.800 0.044 0.000 1.058 171 D HN 0.250 nan 8.370 nan 0.000 0.516 172 V N 3.221 123.151 119.914 0.025 0.000 2.626 172 V HA -0.178 3.943 4.120 0.001 0.000 0.252 172 V C 2.022 178.169 176.094 0.089 0.000 1.067 172 V CA 1.908 64.250 62.300 0.069 0.000 1.081 172 V CB 0.001 31.869 31.823 0.075 0.000 0.686 172 V HN 0.433 nan 8.190 nan 0.000 0.468 173 E N 0.216 120.446 120.200 0.050 0.000 2.072 173 E HA -0.061 4.290 4.350 0.001 0.000 0.191 173 E C 2.106 178.749 176.600 0.073 0.000 0.985 173 E CA 1.578 58.003 56.400 0.042 0.000 0.801 173 E CB -0.707 29.007 29.700 0.023 0.000 0.750 173 E HN 0.562 nan 8.360 nan 0.000 0.452 174 G N 0.430 109.258 108.800 0.048 0.000 2.421 174 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 174 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 174 G C 1.611 176.524 174.900 0.022 0.000 1.143 174 G CA 0.745 45.868 45.100 0.037 0.000 0.784 174 G HN 0.275 nan 8.290 nan 0.000 0.541 175 I N -0.156 120.429 120.570 0.024 0.000 2.179 175 I HA -0.137 4.034 4.170 0.001 0.000 0.242 175 I C 2.408 178.469 176.117 -0.093 0.000 1.088 175 I CA 1.082 62.388 61.300 0.010 0.000 1.357 175 I CB -0.282 37.701 38.000 -0.028 0.000 1.051 175 I HN 0.207 nan 8.210 nan 0.000 0.409 176 F N 2.279 121.934 119.950 -0.491 0.000 2.126 176 F HA -0.277 4.251 4.527 0.001 0.000 0.299 176 F C 2.268 177.841 175.800 -0.379 0.000 1.096 176 F CA 1.788 59.271 58.000 -0.863 0.000 1.255 176 F CB -0.396 38.049 39.000 -0.924 0.000 0.997 176 F HN 0.085 nan 8.300 nan 0.000 0.479 177 N N 0.451 119.021 118.700 -0.218 0.000 2.331 177 N HA -0.165 4.576 4.740 0.001 0.000 0.180 177 N C 1.549 176.914 175.510 -0.241 0.000 1.019 177 N CA 1.259 54.154 53.050 -0.259 0.000 0.881 177 N CB -0.631 37.822 38.487 -0.057 0.000 0.972 177 N HN 0.425 nan 8.380 nan 0.000 0.435 178 D N 0.634 120.935 120.400 -0.166 0.000 2.097 178 D HA -0.067 4.574 4.640 0.001 0.000 0.197 178 D C 1.917 178.127 176.300 -0.149 0.000 0.984 178 D CA 0.583 54.510 54.000 -0.121 0.000 0.826 178 D CB 0.040 40.821 40.800 -0.032 0.000 0.973 178 D HN -0.075 nan 8.370 nan 0.000 0.460 179 V N 0.339 120.171 119.914 -0.136 0.000 2.295 179 V HA -0.229 3.892 4.120 0.001 0.000 0.246 179 V C 2.813 178.855 176.094 -0.086 0.000 1.049 179 V CA 1.409 63.710 62.300 0.002 0.000 1.024 179 V CB -0.606 31.248 31.823 0.051 0.000 0.648 179 V HN 0.092 nan 8.190 nan 0.000 0.447 180 V N 0.071 119.773 119.914 -0.353 0.000 2.287 180 V HA -0.285 3.836 4.120 0.001 0.000 0.248 180 V C 2.610 178.600 176.094 -0.174 0.000 1.053 180 V CA 2.343 64.451 62.300 -0.320 0.000 1.027 180 V CB -0.709 30.790 31.823 -0.540 0.000 0.646 180 V HN 0.606 nan 8.190 nan 0.000 0.447 181 E N 1.030 121.120 120.200 -0.183 0.000 2.118 181 E HA -0.214 4.137 4.350 0.001 0.000 0.195 181 E C 1.830 178.349 176.600 -0.136 0.000 0.992 181 E CA 2.031 58.349 56.400 -0.138 0.000 0.804 181 E CB -0.542 29.077 29.700 -0.135 0.000 0.741 181 E HN 0.740 nan 8.360 nan 0.000 0.458 182 N N -0.941 117.642 118.700 -0.195 0.000 2.188 182 N HA -0.112 4.629 4.740 0.001 0.000 0.184 182 N C 1.671 177.124 175.510 -0.095 0.000 1.018 182 N CA 1.439 54.308 53.050 -0.302 0.000 0.858 182 N CB 0.042 38.057 38.487 -0.786 0.000 0.989 182 N HN 0.018 nan 8.380 nan 0.000 0.426 183 V N 1.188 121.155 119.914 0.088 0.000 2.515 183 V HA -0.207 3.914 4.120 0.001 0.000 0.250 183 V C 2.240 178.396 176.094 0.104 0.000 1.058 183 V CA 1.387 63.797 62.300 0.184 0.000 1.064 183 V CB -0.506 31.404 31.823 0.145 0.000 0.675 183 V HN 0.340 nan 8.190 nan 0.000 0.461 184 K N 0.575 120.989 120.400 0.023 0.000 2.025 184 K HA -0.219 4.102 4.320 0.001 0.000 0.207 184 K C 2.415 179.052 176.600 0.061 0.000 1.049 184 K CA 1.739 58.042 56.287 0.025 0.000 0.933 184 K CB -0.118 32.365 32.500 -0.029 0.000 0.714 184 K HN 0.274 nan 8.250 nan 0.000 0.438 185 R N 0.457 120.961 120.500 0.006 0.000 2.096 185 R HA -0.108 4.233 4.340 0.001 0.000 0.235 185 R C 2.382 178.696 176.300 0.023 0.000 1.127 185 R CA 1.111 57.207 56.100 -0.006 0.000 0.968 185 R CB -0.309 29.954 30.300 -0.063 0.000 0.861 185 R HN 0.219 nan 8.270 nan 0.000 0.440 186 L N -0.319 120.933 121.223 0.049 0.000 2.046 186 L HA -0.175 4.166 4.340 0.001 0.000 0.208 186 L C 1.887 178.820 176.870 0.105 0.000 1.077 186 L CA 1.739 56.630 54.840 0.084 0.000 0.747 186 L CB -0.594 41.561 42.059 0.160 0.000 0.896 186 L HN 0.239 nan 8.230 nan 0.000 0.432 187 Y N -0.389 119.932 120.300 0.036 0.000 2.153 187 Y HA -0.208 4.343 4.550 0.001 0.000 0.289 187 Y C 2.581 178.490 175.900 0.016 0.000 1.127 187 Y CA 1.988 60.108 58.100 0.034 0.000 1.131 187 Y CB -0.046 38.432 38.460 0.031 0.000 0.995 187 Y HN 0.269 nan 8.280 nan 0.000 0.505 188 Q N -0.636 119.278 119.800 0.190 0.000 2.137 188 Q HA -0.108 4.233 4.340 0.001 0.000 0.198 188 Q C 1.897 177.902 176.000 0.008 0.000 0.960 188 Q CA 1.298 57.169 55.803 0.112 0.000 0.847 188 Q CB 0.170 28.991 28.738 0.138 0.000 0.915 188 Q HN 0.468 nan 8.270 nan 0.000 0.448 189 E N -0.036 120.167 120.200 0.005 0.000 2.162 189 E HA 0.060 4.411 4.350 0.001 0.000 0.193 189 E C 1.679 178.259 176.600 -0.033 0.000 0.953 189 E CA 0.812 57.202 56.400 -0.017 0.000 0.849 189 E CB 0.075 29.766 29.700 -0.016 0.000 0.810 189 E HN 0.224 nan 8.360 nan 0.000 0.470 190 A N 0.850 123.651 122.820 -0.031 0.000 2.072 190 A HA -0.047 4.274 4.320 0.001 0.000 0.216 190 A C 0.446 177.994 177.584 -0.061 0.000 1.156 190 A CA 0.542 52.556 52.037 -0.039 0.000 0.701 190 A CB -0.199 18.787 19.000 -0.023 0.000 0.816 190 A HN 0.255 nan 8.150 nan 0.000 0.458 191 E N -1.443 118.697 120.200 -0.100 0.000 2.340 191 E HA -0.163 4.188 4.350 0.001 0.000 0.240 191 E C -1.002 175.525 176.600 -0.123 0.000 1.154 191 E CA 0.486 56.782 56.400 -0.174 0.000 0.717 191 E CB -1.854 27.762 29.700 -0.139 0.000 1.250 191 E HN 0.606 nan 8.360 nan 0.000 0.386 192 L N -0.221 120.959 121.223 -0.071 0.000 2.371 192 L HA 0.640 4.981 4.340 0.001 0.000 0.262 192 L C -0.115 176.806 176.870 0.084 0.000 1.006 192 L CA -1.303 53.538 54.840 0.003 0.000 0.818 192 L CB 2.117 44.187 42.059 0.017 0.000 1.354 192 L HN -0.157 nan 8.230 nan 0.000 0.415 193 V N 1.594 121.586 119.914 0.130 0.000 2.357 193 V HA 0.153 4.274 4.120 0.001 0.000 0.284 193 V C 0.961 177.158 176.094 0.172 0.000 1.018 193 V CA -0.443 61.986 62.300 0.215 0.000 0.841 193 V CB 1.003 32.992 31.823 0.276 0.000 0.991 193 V HN 0.788 nan 8.190 nan 0.000 0.437 194 H N 5.188 124.304 119.070 0.076 0.000 2.289 194 H HA -0.294 4.263 4.556 0.001 0.000 0.294 194 H C 1.811 177.096 175.328 -0.071 0.000 1.095 194 H CA 2.566 58.609 56.048 -0.009 0.000 1.256 194 H CB 0.345 30.074 29.762 -0.056 0.000 1.359 194 H HN 0.993 nan 8.280 nan 0.000 0.487 195 A N -0.087 122.834 122.820 0.169 0.000 3.383 195 A HA -0.234 4.087 4.320 0.001 0.000 0.264 195 A C 0.927 178.488 177.584 -0.038 0.000 1.154 195 A CA 1.650 53.688 52.037 0.000 0.000 1.179 195 A CB -1.894 16.983 19.000 -0.206 0.000 1.133 195 A HN 0.578 nan 8.150 nan 0.000 0.933 196 D N -1.393 119.146 120.400 0.231 0.000 2.940 196 D HA 0.416 5.057 4.640 0.001 0.000 0.366 196 D C -0.518 175.825 176.300 0.072 0.000 1.446 196 D CA -0.255 53.817 54.000 0.120 0.000 0.780 196 D CB -0.086 40.713 40.800 -0.001 0.000 1.206 196 D HN 0.409 nan 8.370 nan 0.000 0.454 197 L N 1.875 123.013 121.223 -0.142 0.000 2.313 197 L HA 0.585 4.926 4.340 0.001 0.000 0.282 197 L C -0.053 176.663 176.870 -0.257 0.000 1.092 197 L CA 0.435 54.948 54.840 -0.545 0.000 0.831 197 L CB 0.606 42.297 42.059 -0.614 0.000 1.159 197 L HN 0.270 nan 8.230 nan 0.000 0.442 198 S N 2.448 117.986 115.700 -0.271 0.000 2.683 198 S HA 0.300 4.771 4.470 0.001 0.000 0.269 198 S C 0.347 174.774 174.600 -0.288 0.000 1.165 198 S CA -0.186 57.915 58.200 -0.165 0.000 0.840 198 S CB 0.570 63.767 63.200 -0.004 0.000 1.169 198 S HN 0.615 nan 8.310 nan 0.000 0.490 199 E N 0.364 120.281 120.200 -0.471 0.000 2.338 199 E HA -0.137 4.214 4.350 0.001 0.000 0.197 199 E C 0.783 177.040 176.600 -0.571 0.000 1.007 199 E CA 1.181 57.082 56.400 -0.831 0.000 0.849 199 E CB -0.569 28.166 29.700 -1.608 0.000 0.774 199 E HN 0.771 nan 8.360 nan 0.000 0.506 200 Y N 0.894 121.038 120.300 -0.261 0.000 2.519 200 Y HA 0.127 4.675 4.550 -0.003 0.000 0.287 200 Y C 1.274 177.095 175.900 -0.132 0.000 1.128 200 Y CA 0.601 58.604 58.100 -0.161 0.000 1.282 200 Y CB 0.298 38.689 38.460 -0.115 0.000 1.027 200 Y HN 0.030 nan 8.280 nan 0.000 0.551 201 N N -0.150 118.535 118.700 -0.026 0.000 2.282 201 N HA 0.288 5.029 4.740 0.001 0.000 0.240 201 N C -0.538 174.913 175.510 -0.098 0.000 1.182 201 N CA 0.260 53.283 53.050 -0.045 0.000 0.874 201 N CB 0.718 39.184 38.487 -0.036 0.000 1.126 201 N HN 0.198 nan 8.380 nan 0.000 0.516 205 I N 6.916 127.317 120.570 -0.282 0.000 2.468 205 I HA 0.441 4.612 4.170 0.001 0.000 0.285 205 I C 0.198 176.015 176.117 -0.501 0.000 1.039 205 I CA -0.379 60.725 61.300 -0.327 0.000 1.074 205 I CB 1.787 39.735 38.000 -0.086 0.000 1.228 205 I HN 0.722 nan 8.210 nan 0.000 0.436 206 D N 2.350 122.372 120.400 -0.629 0.000 3.324 206 D HA -0.260 4.381 4.640 0.001 0.000 0.183 206 D C 0.389 176.449 176.300 -0.400 0.000 1.646 206 D CA 2.366 56.148 54.000 -0.364 0.000 2.139 206 D CB -0.467 40.243 40.800 -0.150 0.000 1.346 206 D HN 0.759 nan 8.370 nan 0.000 0.405 207 K N -0.498 119.619 120.400 -0.471 0.000 2.439 207 K HA 0.635 4.956 4.320 0.001 0.000 0.260 207 K C -0.027 176.425 176.600 -0.247 0.000 1.032 207 K CA -0.866 55.259 56.287 -0.270 0.000 0.882 207 K CB 2.685 35.013 32.500 -0.286 0.000 1.420 207 K HN 0.027 nan 8.250 nan 0.000 0.455 208 V N -1.182 118.715 119.914 -0.028 0.000 2.904 208 V HA 0.527 4.647 4.120 0.001 0.000 0.305 208 V C -1.269 174.663 176.094 -0.270 0.000 1.067 208 V CA -0.233 62.127 62.300 0.100 0.000 1.044 208 V CB 0.111 32.079 31.823 0.241 0.000 1.050 208 V HN 0.735 nan 8.190 nan 0.000 0.475 209 Y N 1.791 122.156 120.300 0.109 0.000 2.477 209 Y HA 0.635 5.186 4.550 0.001 0.000 0.347 209 Y C -0.251 175.835 175.900 0.309 0.000 0.981 209 Y CA -0.683 57.465 58.100 0.080 0.000 1.033 209 Y CB 2.156 40.626 38.460 0.018 0.000 1.245 209 Y HN 0.636 nan 8.280 nan 0.000 0.455 210 F N 4.603 124.624 119.950 0.119 0.000 2.422 210 F HA 0.711 5.239 4.527 0.002 0.000 0.333 210 F C 0.255 176.118 175.800 0.105 0.000 1.095 210 F CA -0.941 57.110 58.000 0.084 0.000 1.038 210 F CB 1.364 40.412 39.000 0.080 0.000 1.156 210 F HN 0.342 nan 8.300 nan 0.000 0.483 211 I N -1.591 119.144 120.570 0.275 0.000 3.354 211 I HA 0.673 4.844 4.170 0.001 0.000 0.316 211 I C -0.909 175.320 176.117 0.187 0.000 1.182 211 I CA -0.937 60.465 61.300 0.169 0.000 0.942 211 I CB 1.795 39.839 38.000 0.074 0.000 1.299 211 I HN 0.548 nan 8.210 nan 0.000 0.473 215 Q N 1.718 120.937 119.800 -0.967 0.000 2.424 215 Q HA 0.487 4.828 4.340 0.001 0.000 0.204 215 Q C 1.023 176.741 176.000 -0.470 0.000 0.933 215 Q CA 0.808 56.157 55.803 -0.756 0.000 0.929 215 Q CB -0.284 27.937 28.738 -0.862 0.000 1.037 215 Q HN 0.679 nan 8.270 nan 0.000 0.511 216 A N 1.861 124.415 122.820 -0.444 0.000 2.511 216 A HA 0.415 4.735 4.320 0.001 0.000 0.242 216 A C 0.406 177.916 177.584 -0.123 0.000 1.069 216 A CA 0.095 51.980 52.037 -0.253 0.000 0.763 216 A CB 0.176 19.024 19.000 -0.253 0.000 1.001 216 A HN 0.390 nan 8.150 nan 0.000 0.498 217 V N 0.389 120.300 119.914 -0.005 0.000 3.019 217 V HA 0.786 4.907 4.120 0.001 0.000 0.317 217 V C 0.323 176.461 176.094 0.073 0.000 1.094 217 V CA -0.703 61.620 62.300 0.039 0.000 1.000 217 V CB 1.201 33.007 31.823 -0.029 0.000 1.060 217 V HN 0.830 nan 8.190 nan 0.000 0.443 218 T N 2.011 116.625 114.554 0.099 0.000 2.828 218 T HA 0.315 4.666 4.350 0.001 0.000 0.290 218 T C 1.109 175.848 174.700 0.065 0.000 1.019 218 T CA -0.243 61.891 62.100 0.057 0.000 1.031 218 T CB 0.785 69.680 68.868 0.046 0.000 1.001 218 T HN 0.570 nan 8.240 nan 0.000 0.531 219 L N 0.941 122.153 121.223 -0.019 0.000 2.261 219 L HA -0.027 4.314 4.340 0.001 0.000 0.216 219 L C 2.517 179.399 176.870 0.021 0.000 1.114 219 L CA 1.622 56.434 54.840 -0.047 0.000 0.777 219 L CB -0.833 41.117 42.059 -0.180 0.000 0.910 219 L HN 0.526 nan 8.230 nan 0.000 0.440 220 R N -2.177 118.345 120.500 0.037 0.000 2.240 220 R HA -0.015 4.326 4.340 0.001 0.000 0.203 220 R C 0.683 177.020 176.300 0.061 0.000 1.011 220 R CA -0.113 56.009 56.100 0.037 0.000 1.007 220 R CB -0.100 30.212 30.300 0.018 0.000 0.911 220 R HN 0.326 nan 8.270 nan 0.000 0.468 221 H N 2.374 121.458 119.070 0.025 0.000 3.094 221 H HA 0.012 4.569 4.556 0.002 0.000 0.320 221 H C -1.902 173.417 175.328 -0.015 0.000 1.000 221 H CA -1.170 54.896 56.048 0.030 0.000 1.413 221 H CB 0.741 30.547 29.762 0.073 0.000 1.405 221 H HN 0.021 nan 8.280 nan 0.000 0.586 225 E N 0.766 120.996 120.200 0.050 0.000 2.051 225 E HA -0.172 4.179 4.350 0.001 0.000 0.192 225 E C 2.007 178.658 176.600 0.085 0.000 0.991 225 E CA 1.916 58.367 56.400 0.086 0.000 0.799 225 E CB -0.148 29.588 29.700 0.061 0.000 0.748 225 E HN 0.516 nan 8.360 nan 0.000 0.449 226 S N -0.936 114.770 115.700 0.010 0.000 2.356 226 S HA -0.165 4.306 4.470 0.001 0.000 0.223 226 S C 1.903 176.622 174.600 0.199 0.000 1.032 226 S CA 1.253 59.484 58.200 0.051 0.000 1.005 226 S CB -0.440 62.725 63.200 -0.059 0.000 0.867 226 S HN 0.435 nan 8.310 nan 0.000 0.449 227 Y N 1.480 121.864 120.300 0.140 0.000 2.242 227 Y HA 0.062 4.613 4.550 0.002 0.000 0.291 227 Y C 2.357 178.350 175.900 0.155 0.000 1.137 227 Y CA 0.115 58.307 58.100 0.154 0.000 1.181 227 Y CB -0.987 37.571 38.460 0.163 0.000 0.989 227 Y HN 0.265 nan 8.280 nan 0.000 0.527 228 L N 0.279 121.691 121.223 0.315 0.000 2.093 228 L HA -0.198 4.143 4.340 0.001 0.000 0.208 228 L C 1.717 178.708 176.870 0.202 0.000 1.085 228 L CA 1.839 56.818 54.840 0.231 0.000 0.755 228 L CB -0.340 41.836 42.059 0.195 0.000 0.904 228 L HN 0.281 nan 8.230 nan 0.000 0.435 229 E N -0.462 119.875 120.200 0.229 0.000 2.106 229 E HA -0.251 4.099 4.350 0.001 0.000 0.192 229 E C 2.170 178.968 176.600 0.330 0.000 0.984 229 E CA 0.915 57.513 56.400 0.330 0.000 0.806 229 E CB -0.042 29.890 29.700 0.387 0.000 0.750 229 E HN 0.397 nan 8.360 nan 0.000 0.458 230 R N 1.102 121.753 120.500 0.252 0.000 2.070 230 R HA -0.183 4.158 4.340 0.001 0.000 0.233 230 R C 1.617 178.024 176.300 0.178 0.000 1.137 230 R CA 1.985 58.206 56.100 0.202 0.000 0.945 230 R CB -0.076 30.351 30.300 0.212 0.000 0.845 230 R HN 0.057 nan 8.270 nan 0.000 0.430 231 D N -0.069 120.433 120.400 0.169 0.000 2.133 231 D HA -0.181 4.460 4.640 0.001 0.000 0.192 231 D C 1.906 178.292 176.300 0.143 0.000 1.001 231 D CA 1.526 55.596 54.000 0.116 0.000 0.844 231 D CB -0.290 40.571 40.800 0.100 0.000 0.944 231 D HN 0.136 nan 8.370 nan 0.000 0.447 232 V N 0.563 120.593 119.914 0.193 0.000 2.358 232 V HA -0.187 3.934 4.120 0.001 0.000 0.246 232 V C 2.497 178.775 176.094 0.307 0.000 1.047 232 V CA 1.452 63.887 62.300 0.226 0.000 1.035 232 V CB -0.291 31.644 31.823 0.187 0.000 0.658 232 V HN 0.127 nan 8.190 nan 0.000 0.452 233 R N 0.174 120.859 120.500 0.309 0.000 2.075 233 R HA -0.118 4.223 4.340 0.001 0.000 0.232 233 R C 2.229 178.643 176.300 0.190 0.000 1.126 233 R CA 1.548 57.781 56.100 0.222 0.000 0.963 233 R CB -0.369 29.987 30.300 0.093 0.000 0.858 233 R HN 0.519 nan 8.270 nan 0.000 0.435 234 N N 0.609 119.411 118.700 0.170 0.000 2.166 234 N HA -0.137 4.603 4.740 0.001 0.000 0.186 234 N C 1.663 177.308 175.510 0.225 0.000 1.019 234 N CA 1.099 54.243 53.050 0.157 0.000 0.856 234 N CB -0.102 38.447 38.487 0.104 0.000 0.993 234 N HN 0.171 nan 8.380 nan 0.000 0.426 235 I N 0.981 121.711 120.570 0.266 0.000 2.277 235 I HA -0.094 4.077 4.170 0.001 0.000 0.243 235 I C 2.195 178.663 176.117 0.585 0.000 1.094 235 I CA 0.587 62.147 61.300 0.433 0.000 1.393 235 I CB -0.830 37.385 38.000 0.358 0.000 1.078 235 I HN 0.043 nan 8.210 nan 0.000 0.417 236 I N 1.128 121.962 120.570 0.440 0.000 2.118 236 I HA -0.356 3.815 4.170 0.001 0.000 0.241 236 I C 2.811 179.087 176.117 0.265 0.000 1.070 236 I CA 1.697 63.209 61.300 0.355 0.000 1.327 236 I CB -0.401 37.767 38.000 0.279 0.000 1.034 236 I HN 0.240 nan 8.210 nan 0.000 0.405 237 R N 0.126 120.759 120.500 0.222 0.000 2.081 237 R HA -0.179 4.162 4.340 0.001 0.000 0.235 237 R C 2.305 178.686 176.300 0.135 0.000 1.131 237 R CA 1.597 57.781 56.100 0.141 0.000 0.960 237 R CB -0.813 29.555 30.300 0.115 0.000 0.856 237 R HN 0.254 nan 8.270 nan 0.000 0.436 238 F N 1.063 121.053 119.950 0.066 0.000 2.095 238 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 238 F C 1.603 177.393 175.800 -0.017 0.000 1.104 238 F CA 1.352 59.336 58.000 -0.028 0.000 1.232 238 F CB -0.168 38.743 39.000 -0.149 0.000 0.987 238 F HN -0.149 nan 8.300 nan 0.000 0.475 239 F N 0.607 120.628 119.950 0.119 0.000 2.325 239 F HA -0.105 4.425 4.527 0.005 0.000 0.299 239 F C 2.890 178.637 175.800 -0.089 0.000 1.090 239 F CA 1.125 59.133 58.000 0.015 0.000 1.392 239 F CB -1.117 37.946 39.000 0.105 0.000 1.053 239 F HN 0.120 nan 8.300 nan 0.000 0.521 240 S N 0.650 116.365 115.700 0.025 0.000 2.387 240 S HA -0.274 4.197 4.470 0.001 0.000 0.230 240 S C 1.821 176.310 174.600 -0.185 0.000 1.035 240 S CA 1.345 59.504 58.200 -0.068 0.000 1.014 240 S CB -0.633 62.540 63.200 -0.046 0.000 0.836 240 S HN 0.453 nan 8.310 nan 0.000 0.466 241 K N -0.039 120.153 120.400 -0.347 0.000 2.360 241 K HA -0.042 4.279 4.320 0.001 0.000 0.201 241 K C 0.624 176.690 176.600 -0.890 0.000 1.046 241 K CA 1.303 57.201 56.287 -0.648 0.000 0.945 241 K CB -0.285 31.705 32.500 -0.850 0.000 0.750 241 K HN 0.620 nan 8.250 nan 0.000 0.464 242 Y N -0.583 119.560 120.300 -0.261 0.000 2.584 242 Y HA 0.256 4.807 4.550 0.001 0.000 0.254 242 Y C 1.207 177.044 175.900 -0.105 0.000 1.177 242 Y CA -0.148 57.842 58.100 -0.183 0.000 1.216 242 Y CB 1.056 39.390 38.460 -0.210 0.000 1.172 242 Y HN 0.163 nan 8.280 nan 0.000 0.529 243 G N 0.154 108.933 108.800 -0.035 0.000 2.157 243 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 243 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 243 G C -0.214 174.659 174.900 -0.046 0.000 0.979 243 G CA 0.101 45.178 45.100 -0.038 0.000 0.650 243 G HN 0.112 nan 8.290 nan 0.000 0.529 244 V N 2.081 121.966 119.914 -0.048 0.000 2.427 244 V HA 0.413 4.534 4.120 0.001 0.000 0.268 244 V C 0.257 176.214 176.094 -0.227 0.000 1.046 244 V CA -0.503 61.685 62.300 -0.187 0.000 0.970 244 V CB 1.353 32.971 31.823 -0.342 0.000 1.001 244 V HN 0.210 nan 8.190 nan 0.000 0.476 245 K N 4.290 124.565 120.400 -0.208 0.000 2.211 245 K HA 0.841 5.162 4.320 0.001 0.000 0.275 245 K C -0.210 176.283 176.600 -0.179 0.000 1.024 245 K CA -0.129 56.071 56.287 -0.145 0.000 0.887 245 K CB 1.854 34.303 32.500 -0.085 0.000 1.084 245 K HN 0.793 nan 8.250 nan 0.000 0.463 246 A N 2.490 125.244 122.820 -0.110 0.000 2.574 246 A HA 0.481 4.801 4.320 0.001 0.000 0.297 246 A C -1.469 176.152 177.584 0.062 0.000 1.062 246 A CA -0.827 51.190 52.037 -0.034 0.000 0.686 246 A CB 1.175 20.148 19.000 -0.045 0.000 1.285 246 A HN 0.533 nan 8.150 nan 0.000 0.403 247 D N 1.096 121.551 120.400 0.092 0.000 2.193 247 D HA 0.381 5.022 4.640 0.001 0.000 0.244 247 D C 0.885 177.284 176.300 0.165 0.000 1.064 247 D CA -0.277 53.795 54.000 0.121 0.000 0.845 247 D CB 1.153 42.003 40.800 0.082 0.000 1.148 247 D HN 0.393 nan 8.370 nan 0.000 0.464 248 F N 2.678 122.662 119.950 0.056 0.000 2.063 248 F HA -0.234 4.294 4.527 0.002 0.000 0.298 248 F C 2.066 177.891 175.800 0.041 0.000 1.109 248 F CA 1.933 59.968 58.000 0.058 0.000 1.212 248 F CB 0.176 39.206 39.000 0.050 0.000 0.973 248 F HN 0.497 nan 8.300 nan 0.000 0.480 249 E N 0.519 120.675 120.200 -0.074 0.000 2.051 249 E HA -0.210 4.141 4.350 0.001 0.000 0.192 249 E C 1.273 177.775 176.600 -0.163 0.000 0.991 249 E CA 0.721 57.007 56.400 -0.190 0.000 0.799 249 E CB -0.393 29.306 29.700 -0.002 0.000 0.748 249 E HN 0.623 nan 8.360 nan 0.000 0.449 253 K N -0.433 119.842 120.400 -0.209 0.000 2.296 253 K HA 0.025 4.346 4.320 0.001 0.000 0.200 253 K C 1.467 177.988 176.600 -0.132 0.000 1.048 253 K CA 1.292 57.486 56.287 -0.156 0.000 0.966 253 K CB -0.029 32.406 32.500 -0.108 0.000 0.754 253 K HN 0.302 nan 8.250 nan 0.000 0.466 254 E N 1.434 121.559 120.200 -0.125 0.000 2.112 254 E HA -0.064 4.287 4.350 0.001 0.000 0.190 254 E C 1.932 178.464 176.600 -0.113 0.000 0.979 254 E CA 0.651 56.993 56.400 -0.096 0.000 0.814 254 E CB 0.200 29.855 29.700 -0.075 0.000 0.762 254 E HN 0.202 nan 8.360 nan 0.000 0.460 255 V N 1.643 121.462 119.914 -0.158 0.000 2.307 255 V HA -0.168 3.953 4.120 0.001 0.000 0.245 255 V C 1.425 177.356 176.094 -0.272 0.000 1.045 255 V CA 1.443 63.636 62.300 -0.179 0.000 1.024 255 V CB -0.190 31.510 31.823 -0.205 0.000 0.651 255 V HN 0.142 nan 8.190 nan 0.000 0.449 256 K N -0.003 120.150 120.400 -0.413 0.000 2.362 256 K HA 0.428 4.749 4.320 0.001 0.000 0.245 256 K C 0.709 177.233 176.600 -0.127 0.000 1.040 256 K CA 0.071 56.078 56.287 -0.466 0.000 0.961 256 K CB -0.010 32.157 32.500 -0.556 0.000 1.252 256 K HN 0.284 nan 8.250 nan 0.000 0.503 257 G N 0.000 108.793 108.800 -0.012 0.000 5.446 257 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 257 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 257 G CA 0.000 45.111 45.100 0.018 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925