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 1ygd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 4.210 123.255 119.070 -0.041 0.000 3.268 2 H HA 0.345 4.903 4.556 0.002 0.000 0.213 2 H C -1.007 174.297 175.328 -0.040 0.000 1.858 2 H CA 0.125 56.151 56.048 -0.036 0.000 1.386 2 H CB 0.167 29.912 29.762 -0.028 0.000 1.734 2 H HN 0.517 nan 8.280 nan 0.000 0.612 3 L N 2.700 123.831 121.223 -0.153 0.000 2.276 3 L HA 0.123 4.465 4.340 0.002 0.000 0.286 3 L C 0.766 177.500 176.870 -0.226 0.000 1.061 3 L CA -0.409 54.317 54.840 -0.190 0.000 0.807 3 L CB 1.594 43.574 42.059 -0.131 0.000 1.177 3 L HN 0.324 nan 8.230 nan 0.000 0.429 4 T N 5.267 119.674 114.554 -0.246 0.000 2.919 4 T HA 0.072 4.423 4.350 0.002 0.000 0.302 4 T C -1.507 173.120 174.700 -0.121 0.000 1.031 4 T CA -0.966 61.019 62.100 -0.192 0.000 1.127 4 T CB 1.354 70.120 68.868 -0.169 0.000 0.952 4 T HN 0.414 nan 8.240 nan 0.000 0.540 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 1.558 178.821 177.300 -0.061 0.000 1.167 5 P CA 1.206 64.266 63.100 -0.066 0.000 0.914 5 P CB 0.095 31.765 31.700 -0.050 0.000 0.793 6 E N -0.179 119.987 120.200 -0.057 0.000 2.401 6 E HA -0.186 4.166 4.350 0.002 0.000 0.199 6 E C 1.574 178.140 176.600 -0.056 0.000 1.023 6 E CA 1.077 57.448 56.400 -0.048 0.000 0.859 6 E CB -0.684 28.992 29.700 -0.040 0.000 0.780 6 E HN 0.458 nan 8.360 nan 0.000 0.523 7 E N 1.237 121.391 120.200 -0.077 0.000 2.057 7 E HA -0.000 4.351 4.350 0.002 0.000 0.190 7 E C 1.968 178.510 176.600 -0.097 0.000 0.969 7 E CA 0.202 56.549 56.400 -0.088 0.000 0.812 7 E CB 0.111 29.744 29.700 -0.112 0.000 0.777 7 E HN 0.111 nan 8.360 nan 0.000 0.455 8 K N 0.686 121.025 120.400 -0.102 0.000 2.077 8 K HA -0.224 4.098 4.320 0.002 0.000 0.213 8 K C 2.398 178.952 176.600 -0.078 0.000 1.051 8 K CA 1.714 57.940 56.287 -0.102 0.000 0.929 8 K CB -0.305 32.143 32.500 -0.086 0.000 0.715 8 K HN -0.028 nan 8.250 nan 0.000 0.451 9 S N 0.183 115.850 115.700 -0.055 0.000 2.368 9 S HA -0.138 4.333 4.470 0.002 0.000 0.225 9 S C 2.047 176.639 174.600 -0.014 0.000 1.030 9 S CA 1.242 59.424 58.200 -0.029 0.000 0.999 9 S CB -0.210 62.975 63.200 -0.025 0.000 0.844 9 S HN 0.382 nan 8.310 nan 0.000 0.459 10 A N 0.910 123.717 122.820 -0.022 0.000 1.908 10 A HA -0.022 4.299 4.320 0.002 0.000 0.218 10 A C 2.354 179.965 177.584 0.045 0.000 1.181 10 A CA 1.920 53.959 52.037 0.002 0.000 0.627 10 A CB -1.144 17.848 19.000 -0.014 0.000 0.818 10 A HN 0.462 nan 8.150 nan 0.000 0.445 11 V N -0.740 119.162 119.914 -0.021 0.000 2.223 11 V HA -0.240 3.882 4.120 0.002 0.000 0.244 11 V C 2.733 178.877 176.094 0.084 0.000 1.045 11 V CA 2.550 64.804 62.300 -0.077 0.000 1.000 11 V CB -1.320 30.304 31.823 -0.332 0.000 0.635 11 V HN 0.596 nan 8.190 nan 0.000 0.445 12 T N 0.351 114.922 114.554 0.028 0.000 2.597 12 T HA -0.305 4.047 4.350 0.002 0.000 0.267 12 T C 2.006 176.797 174.700 0.150 0.000 1.053 12 T CA 2.188 64.340 62.100 0.086 0.000 1.165 12 T CB -0.617 68.267 68.868 0.026 0.000 0.863 12 T HN 0.593 nan 8.240 nan 0.000 0.427 13 A N 0.948 123.825 122.820 0.094 0.000 1.892 13 A HA -0.109 4.212 4.320 0.002 0.000 0.218 13 A C 2.270 179.903 177.584 0.082 0.000 1.188 13 A CA 1.918 54.001 52.037 0.076 0.000 0.631 13 A CB -0.868 18.156 19.000 0.040 0.000 0.822 13 A HN 0.470 nan 8.150 nan 0.000 0.447 14 L N -1.448 119.834 121.223 0.099 0.000 2.109 14 L HA -0.069 4.272 4.340 0.002 0.000 0.207 14 L C 2.214 179.121 176.870 0.061 0.000 1.086 14 L CA 1.713 56.545 54.840 -0.012 0.000 0.760 14 L CB -0.587 41.458 42.059 -0.024 0.000 0.910 14 L HN 0.663 nan 8.230 nan 0.000 0.437 15 W N 0.605 121.955 121.300 0.082 0.000 2.358 15 W HA -0.150 4.511 4.660 0.002 0.000 0.303 15 W C 1.933 178.506 176.519 0.091 0.000 1.208 15 W CA 1.370 58.792 57.345 0.128 0.000 1.274 15 W CB -0.381 29.185 29.460 0.177 0.000 1.138 15 W HN 0.396 nan 8.180 nan 0.000 0.515 16 G N 0.648 109.562 108.800 0.190 0.000 2.501 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 16 G C 1.337 176.244 174.900 0.011 0.000 1.114 16 G CA 0.600 45.752 45.100 0.087 0.000 0.757 16 G HN 0.269 nan 8.290 nan 0.000 0.559 17 K N -0.139 120.263 120.400 0.003 0.000 2.437 17 K HA 0.290 4.612 4.320 0.002 0.000 0.205 17 K C -0.328 176.329 176.600 0.095 0.000 1.026 17 K CA -0.327 55.998 56.287 0.063 0.000 1.153 17 K CB 1.355 33.934 32.500 0.131 0.000 0.863 17 K HN 0.087 nan 8.250 nan 0.000 0.502 18 V N 2.286 122.141 119.914 -0.098 0.000 2.465 18 V HA 0.065 4.187 4.120 0.002 0.000 0.279 18 V C 0.176 176.126 176.094 -0.241 0.000 1.045 18 V CA -0.921 61.258 62.300 -0.202 0.000 0.938 18 V CB 1.247 32.675 31.823 -0.658 0.000 0.986 18 V HN 0.266 nan 8.190 nan 0.000 0.467 19 N N 4.490 123.074 118.700 -0.193 0.000 2.508 19 N HA 0.076 4.817 4.740 0.002 0.000 0.253 19 N C 0.958 176.355 175.510 -0.187 0.000 1.145 19 N CA 0.073 53.032 53.050 -0.151 0.000 0.973 19 N CB 1.385 39.815 38.487 -0.095 0.000 1.305 19 N HN 0.446 nan 8.380 nan 0.000 0.506 20 V N 3.187 122.999 119.914 -0.171 0.000 2.380 20 V HA -0.278 3.843 4.120 0.002 0.000 0.251 20 V C 1.455 177.504 176.094 -0.075 0.000 1.063 20 V CA 1.868 64.093 62.300 -0.126 0.000 1.055 20 V CB -0.383 31.413 31.823 -0.044 0.000 0.657 20 V HN 0.545 nan 8.190 nan 0.000 0.455 21 D N -0.485 119.882 120.400 -0.055 0.000 2.117 21 D HA -0.135 4.507 4.640 0.002 0.000 0.197 21 D C 2.307 178.583 176.300 -0.040 0.000 0.987 21 D CA 1.364 55.345 54.000 -0.032 0.000 0.829 21 D CB -0.079 40.709 40.800 -0.020 0.000 0.961 21 D HN 0.579 nan 8.370 nan 0.000 0.460 22 E N -0.236 119.930 120.200 -0.057 0.000 2.051 22 E HA -0.059 4.292 4.350 0.002 0.000 0.189 22 E C 2.216 178.756 176.600 -0.101 0.000 0.979 22 E CA 0.437 56.812 56.400 -0.041 0.000 0.803 22 E CB 0.150 29.863 29.700 0.023 0.000 0.761 22 E HN 0.071 nan 8.360 nan 0.000 0.451 23 V N 1.147 120.932 119.914 -0.215 0.000 2.358 23 V HA -0.175 3.946 4.120 0.002 0.000 0.246 23 V C 2.343 178.357 176.094 -0.133 0.000 1.047 23 V CA 1.989 64.125 62.300 -0.273 0.000 1.035 23 V CB -0.965 30.637 31.823 -0.368 0.000 0.658 23 V HN 0.405 nan 8.190 nan 0.000 0.452 24 G N 0.250 108.999 108.800 -0.084 0.000 2.459 24 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 24 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 24 G C 1.658 176.550 174.900 -0.013 0.000 1.183 24 G CA 1.020 46.105 45.100 -0.025 0.000 0.776 24 G HN 0.579 nan 8.290 nan 0.000 0.552 25 G N 0.186 108.977 108.800 -0.015 0.000 2.440 25 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 25 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 25 G C 1.633 176.525 174.900 -0.013 0.000 1.154 25 G CA 1.020 46.118 45.100 -0.003 0.000 0.767 25 G HN 0.498 nan 8.290 nan 0.000 0.552 26 E N 0.265 120.448 120.200 -0.029 0.000 2.274 26 E HA 0.075 4.426 4.350 0.002 0.000 0.194 26 E C 2.800 179.376 176.600 -0.040 0.000 0.996 26 E CA 0.469 56.846 56.400 -0.039 0.000 0.840 26 E CB 0.029 29.707 29.700 -0.036 0.000 0.772 26 E HN 0.425 nan 8.360 nan 0.000 0.491 27 A N 1.284 124.084 122.820 -0.033 0.000 1.826 27 A HA -0.129 4.193 4.320 0.002 0.000 0.214 27 A C 2.121 179.717 177.584 0.019 0.000 1.212 27 A CA 0.688 52.716 52.037 -0.014 0.000 0.605 27 A CB -0.776 18.211 19.000 -0.022 0.000 0.861 27 A HN 0.203 nan 8.150 nan 0.000 0.447 28 L N 0.326 121.567 121.223 0.030 0.000 2.043 28 L HA -0.134 4.207 4.340 0.002 0.000 0.212 28 L C 2.481 179.351 176.870 -0.001 0.000 1.075 28 L CA 2.341 57.203 54.840 0.037 0.000 0.752 28 L CB -0.974 41.117 42.059 0.053 0.000 0.891 28 L HN 0.404 nan 8.230 nan 0.000 0.432 29 G N -1.065 107.730 108.800 -0.008 0.000 2.514 29 G HA2 -0.326 3.636 3.960 0.002 0.000 0.217 29 G HA3 -0.326 3.636 3.960 0.002 0.000 0.217 29 G C 1.750 176.642 174.900 -0.013 0.000 1.198 29 G CA 0.939 46.029 45.100 -0.017 0.000 0.780 29 G HN 0.382 nan 8.290 nan 0.000 0.565 30 R N -0.496 119.995 120.500 -0.015 0.000 2.193 30 R HA 0.006 4.347 4.340 0.002 0.000 0.229 30 R C 2.457 178.767 176.300 0.017 0.000 1.110 30 R CA 0.914 57.001 56.100 -0.022 0.000 0.988 30 R CB -0.322 29.954 30.300 -0.040 0.000 0.871 30 R HN 0.408 nan 8.270 nan 0.000 0.458 31 L N 0.618 121.887 121.223 0.077 0.000 2.072 31 L HA -0.091 4.250 4.340 0.002 0.000 0.205 31 L C 1.776 178.750 176.870 0.173 0.000 1.079 31 L CA 1.631 56.582 54.840 0.186 0.000 0.752 31 L CB -0.207 41.972 42.059 0.199 0.000 0.906 31 L HN 0.104 nan 8.230 nan 0.000 0.436 32 L N -1.515 119.766 121.223 0.097 0.000 2.141 32 L HA -0.141 4.200 4.340 0.002 0.000 0.209 32 L C 2.364 179.264 176.870 0.050 0.000 1.094 32 L CA 0.817 55.710 54.840 0.089 0.000 0.763 32 L CB -0.615 41.458 42.059 0.024 0.000 0.908 32 L HN 0.168 nan 8.230 nan 0.000 0.437 33 V N -0.846 119.072 119.914 0.006 0.000 2.379 33 V HA -0.149 3.973 4.120 0.002 0.000 0.243 33 V C 2.332 178.375 176.094 -0.085 0.000 1.035 33 V CA 1.056 63.337 62.300 -0.032 0.000 1.035 33 V CB 0.197 31.993 31.823 -0.046 0.000 0.673 33 V HN 0.156 nan 8.190 nan 0.000 0.457 34 V N -1.477 118.343 119.914 -0.158 0.000 2.548 34 V HA -0.097 4.024 4.120 0.002 0.000 0.249 34 V C 0.736 176.480 176.094 -0.582 0.000 1.055 34 V CA 1.281 63.337 62.300 -0.407 0.000 1.065 34 V CB -0.590 30.892 31.823 -0.569 0.000 0.681 34 V HN 0.618 nan 8.190 nan 0.000 0.462 35 Y N -1.103 119.219 120.300 0.036 0.000 2.584 35 Y HA 0.394 4.945 4.550 0.002 0.000 0.358 35 Y C -1.886 174.045 175.900 0.052 0.000 1.028 35 Y CA -2.886 55.241 58.100 0.045 0.000 1.148 35 Y CB 0.470 38.965 38.460 0.059 0.000 1.126 35 Y HN 0.157 nan 8.280 nan 0.000 0.658 36 P HA -0.221 nan 4.420 nan 0.000 0.217 36 P C 0.921 178.273 177.300 0.086 0.000 1.148 36 P CA 1.774 64.925 63.100 0.084 0.000 0.834 36 P CB 0.420 32.144 31.700 0.040 0.000 0.783 37 E N -0.902 119.352 120.200 0.090 0.000 2.233 37 E HA -0.206 4.146 4.350 0.002 0.000 0.199 37 E C 1.737 178.350 176.600 0.023 0.000 1.004 37 E CA 1.986 58.407 56.400 0.036 0.000 0.819 37 E CB -1.571 28.157 29.700 0.047 0.000 0.738 37 E HN 0.442 nan 8.360 nan 0.000 0.478 38 T N -1.600 113.045 114.554 0.152 0.000 3.113 38 T HA -0.078 4.273 4.350 0.002 0.000 0.263 38 T C 1.558 176.423 174.700 0.276 0.000 1.143 38 T CA 0.510 62.781 62.100 0.284 0.000 1.090 38 T CB -0.061 69.040 68.868 0.387 0.000 0.922 38 T HN 0.167 nan 8.240 nan 0.000 0.521 39 Q N 1.290 121.178 119.800 0.146 0.000 2.224 39 Q HA -0.091 4.251 4.340 0.002 0.000 0.203 39 Q C 2.597 178.584 176.000 -0.021 0.000 0.970 39 Q CA 1.103 56.996 55.803 0.150 0.000 0.865 39 Q CB -0.327 28.461 28.738 0.083 0.000 0.922 39 Q HN 0.753 nan 8.270 nan 0.000 0.445 40 R N 0.299 120.663 120.500 -0.227 0.000 2.153 40 R HA -0.193 4.148 4.340 0.002 0.000 0.252 40 R C 1.350 177.378 176.300 -0.453 0.000 1.158 40 R CA 1.907 57.768 56.100 -0.397 0.000 0.975 40 R CB -0.796 29.146 30.300 -0.597 0.000 0.871 40 R HN 0.192 nan 8.270 nan 0.000 0.450 41 F N -0.247 119.531 119.950 -0.286 0.000 2.710 41 F HA 0.174 4.702 4.527 0.002 0.000 0.298 41 F C 0.860 176.172 175.800 -0.814 0.000 1.137 41 F CA 0.285 57.942 58.000 -0.572 0.000 1.444 41 F CB 0.099 38.599 39.000 -0.834 0.000 1.111 41 F HN -0.092 nan 8.300 nan 0.000 0.580 42 F N -0.831 119.031 119.950 -0.146 0.000 2.735 42 F HA 0.232 4.760 4.527 0.002 0.000 0.308 42 F C 1.487 177.159 175.800 -0.213 0.000 1.112 42 F CA -0.719 57.024 58.000 -0.429 0.000 1.235 42 F CB -0.656 37.900 39.000 -0.740 0.000 1.027 42 F HN -0.096 nan 8.300 nan 0.000 0.528 43 E N 0.420 120.634 120.200 0.023 0.000 2.233 43 E HA -0.253 4.099 4.350 0.002 0.000 0.199 43 E C 2.154 178.826 176.600 0.120 0.000 1.004 43 E CA 1.678 58.112 56.400 0.057 0.000 0.819 43 E CB -0.064 29.641 29.700 0.009 0.000 0.738 43 E HN 0.341 nan 8.360 nan 0.000 0.478 44 S N -0.454 115.344 115.700 0.164 0.000 2.603 44 S HA -0.016 4.456 4.470 0.002 0.000 0.220 44 S C 1.248 176.085 174.600 0.395 0.000 0.967 44 S CA 0.008 58.346 58.200 0.231 0.000 0.920 44 S CB -0.090 63.234 63.200 0.207 0.000 0.773 44 S HN 0.102 nan 8.310 nan 0.000 0.529 45 F N 2.305 122.307 119.950 0.087 0.000 2.615 45 F HA 0.418 4.946 4.527 0.002 0.000 0.297 45 F C 1.940 177.762 175.800 0.037 0.000 1.124 45 F CA -0.189 57.847 58.000 0.061 0.000 1.451 45 F CB -0.364 38.669 39.000 0.056 0.000 1.103 45 F HN 0.521 nan 8.300 nan 0.000 0.569 46 G N -0.254 108.677 108.800 0.218 0.000 2.501 46 G HA2 -0.214 3.747 3.960 0.002 0.000 0.213 46 G HA3 -0.214 3.747 3.960 0.002 0.000 0.213 46 G C -0.894 174.063 174.900 0.095 0.000 1.158 46 G CA -0.438 44.733 45.100 0.119 0.000 1.079 46 G HN 0.033 nan 8.290 nan 0.000 0.586 47 D N 1.530 121.970 120.400 0.066 0.000 2.368 47 D HA 0.348 4.989 4.640 0.002 0.000 0.268 47 D C 1.261 177.593 176.300 0.054 0.000 1.298 47 D CA 0.294 54.323 54.000 0.048 0.000 0.938 47 D CB -0.061 40.758 40.800 0.032 0.000 1.101 47 D HN 0.405 nan 8.370 nan 0.000 0.509 48 L N 2.789 124.043 121.223 0.052 0.000 3.066 48 L HA 0.093 4.434 4.340 0.002 0.000 0.265 48 L C 1.767 178.655 176.870 0.029 0.000 1.232 48 L CA -0.180 54.688 54.840 0.047 0.000 1.031 48 L CB 0.260 42.355 42.059 0.060 0.000 1.379 48 L HN 0.219 nan 8.230 nan 0.000 0.563 49 S N -0.168 115.545 115.700 0.022 0.000 2.356 49 S HA -0.073 4.398 4.470 0.002 0.000 0.223 49 S C 1.061 175.665 174.600 0.007 0.000 1.032 49 S CA 1.604 59.812 58.200 0.013 0.000 1.005 49 S CB -0.154 63.053 63.200 0.011 0.000 0.867 49 S HN 0.622 nan 8.310 nan 0.000 0.449 50 T N -1.763 112.795 114.554 0.006 0.000 2.907 50 T HA 0.465 4.816 4.350 0.002 0.000 0.292 50 T C -2.667 172.031 174.700 -0.004 0.000 1.043 50 T CA -2.067 60.032 62.100 -0.001 0.000 1.003 50 T CB 1.793 70.659 68.868 -0.003 0.000 1.084 50 T HN -0.248 nan 8.240 nan 0.000 0.483 51 P HA -0.164 nan 4.420 nan 0.000 0.217 51 P C 1.172 178.463 177.300 -0.015 0.000 1.162 51 P CA 1.292 64.381 63.100 -0.018 0.000 0.901 51 P CB 0.008 31.693 31.700 -0.025 0.000 0.793 52 D N -1.104 119.288 120.400 -0.013 0.000 2.149 52 D HA -0.133 4.508 4.640 0.002 0.000 0.198 52 D C 1.909 178.206 176.300 -0.006 0.000 0.990 52 D CA 1.574 55.568 54.000 -0.011 0.000 0.839 52 D CB -0.399 40.395 40.800 -0.010 0.000 0.948 52 D HN 0.120 nan 8.370 nan 0.000 0.460 53 A N 0.843 123.662 122.820 -0.001 0.000 1.855 53 A HA -0.107 4.214 4.320 0.002 0.000 0.215 53 A C 2.596 180.186 177.584 0.010 0.000 1.191 53 A CA 1.023 53.064 52.037 0.006 0.000 0.613 53 A CB -0.810 18.197 19.000 0.012 0.000 0.829 53 A HN 0.102 nan 8.150 nan 0.000 0.442 54 V N 0.443 120.363 119.914 0.010 0.000 2.231 54 V HA -0.343 3.778 4.120 0.002 0.000 0.248 54 V C 2.684 178.780 176.094 0.004 0.000 1.054 54 V CA 2.287 64.594 62.300 0.012 0.000 1.015 54 V CB -0.749 31.076 31.823 0.003 0.000 0.638 54 V HN 0.538 nan 8.190 nan 0.000 0.444 55 M N 0.396 119.992 119.600 -0.007 0.000 2.358 55 M HA -0.058 4.423 4.480 0.002 0.000 0.264 55 M C 2.092 178.387 176.300 -0.008 0.000 1.064 55 M CA 1.885 57.178 55.300 -0.012 0.000 1.093 55 M CB -1.694 30.892 32.600 -0.023 0.000 1.401 55 M HN 0.478 nan 8.290 nan 0.000 0.440 56 G N -0.135 108.662 108.800 -0.005 0.000 2.744 56 G HA2 -0.086 3.875 3.960 0.002 0.000 0.211 56 G HA3 -0.086 3.875 3.960 0.002 0.000 0.211 56 G C 0.727 175.625 174.900 -0.004 0.000 1.146 56 G CA -0.252 44.845 45.100 -0.006 0.000 0.787 56 G HN 0.402 nan 8.290 nan 0.000 0.534 57 N N 1.770 120.472 118.700 0.003 0.000 2.434 57 N HA 0.048 4.790 4.740 0.002 0.000 0.268 57 N C -0.936 174.566 175.510 -0.013 0.000 1.256 57 N CA -1.330 51.723 53.050 0.004 0.000 0.914 57 N CB 1.921 40.428 38.487 0.034 0.000 1.088 57 N HN 0.035 nan 8.380 nan 0.000 0.478 58 P HA -0.138 nan 4.420 nan 0.000 0.217 58 P C 0.766 178.009 177.300 -0.095 0.000 1.150 58 P CA 1.327 64.396 63.100 -0.051 0.000 0.832 58 P CB 0.441 32.110 31.700 -0.052 0.000 0.787 59 K N -0.318 119.971 120.400 -0.184 0.000 2.148 59 K HA -0.042 4.279 4.320 0.002 0.000 0.204 59 K C 2.156 178.568 176.600 -0.313 0.000 1.050 59 K CA 0.898 56.928 56.287 -0.429 0.000 0.942 59 K CB -0.534 31.463 32.500 -0.838 0.000 0.724 59 K HN 0.002 nan 8.250 nan 0.000 0.446 60 V N 1.763 121.657 119.914 -0.033 0.000 2.237 60 V HA -0.275 3.846 4.120 0.002 0.000 0.245 60 V C 2.150 178.301 176.094 0.096 0.000 1.046 60 V CA 1.721 64.108 62.300 0.144 0.000 1.007 60 V CB -0.360 31.518 31.823 0.092 0.000 0.638 60 V HN 0.293 nan 8.190 nan 0.000 0.445 61 K N 0.043 120.464 120.400 0.035 0.000 2.020 61 K HA -0.242 4.079 4.320 0.002 0.000 0.212 61 K C 2.289 178.916 176.600 0.045 0.000 1.050 61 K CA 1.757 58.061 56.287 0.028 0.000 0.929 61 K CB -0.535 31.968 32.500 0.004 0.000 0.714 61 K HN 0.479 nan 8.250 nan 0.000 0.443 62 A N 0.613 123.453 122.820 0.033 0.000 1.940 62 A HA -0.241 4.080 4.320 0.002 0.000 0.219 62 A C 1.926 179.572 177.584 0.104 0.000 1.176 62 A CA 1.987 54.050 52.037 0.043 0.000 0.631 62 A CB -0.739 18.265 19.000 0.006 0.000 0.814 62 A HN 0.437 nan 8.150 nan 0.000 0.446 63 H N -0.739 118.369 119.070 0.064 0.000 2.428 63 H HA 0.087 4.644 4.556 0.002 0.000 0.296 63 H C 2.125 177.530 175.328 0.129 0.000 1.062 63 H CA 1.439 57.575 56.048 0.147 0.000 1.350 63 H CB -0.393 29.546 29.762 0.294 0.000 1.403 63 H HN 0.349 nan 8.280 nan 0.000 0.533 64 G N 0.383 109.257 108.800 0.124 0.000 2.442 64 G HA2 -0.316 3.645 3.960 0.002 0.000 0.219 64 G HA3 -0.316 3.645 3.960 0.002 0.000 0.219 64 G C 1.685 176.598 174.900 0.022 0.000 1.141 64 G CA 0.844 45.977 45.100 0.056 0.000 0.763 64 G HN 0.432 nan 8.290 nan 0.000 0.554 65 K N 0.291 120.706 120.400 0.026 0.000 2.062 65 K HA 0.021 4.342 4.320 0.002 0.000 0.205 65 K C 2.406 179.028 176.600 0.037 0.000 1.051 65 K CA 1.250 57.556 56.287 0.032 0.000 0.941 65 K CB -0.149 32.369 32.500 0.030 0.000 0.719 65 K HN 0.223 nan 8.250 nan 0.000 0.440 66 K N 0.113 120.513 120.400 -0.001 0.000 2.097 66 K HA -0.074 4.248 4.320 0.002 0.000 0.205 66 K C 1.827 178.420 176.600 -0.013 0.000 1.050 66 K CA 0.998 57.281 56.287 -0.007 0.000 0.938 66 K CB 0.136 32.617 32.500 -0.031 0.000 0.718 66 K HN -0.022 nan 8.250 nan 0.000 0.442 67 V N 0.799 120.663 119.914 -0.084 0.000 2.270 67 V HA -0.209 3.912 4.120 0.002 0.000 0.245 67 V C 2.043 178.226 176.094 0.149 0.000 1.043 67 V CA 1.381 63.683 62.300 0.004 0.000 1.014 67 V CB -0.280 31.531 31.823 -0.021 0.000 0.645 67 V HN 0.278 nan 8.190 nan 0.000 0.447 68 L N 0.821 122.131 121.223 0.144 0.000 2.275 68 L HA -0.015 4.327 4.340 0.002 0.000 0.215 68 L C 2.288 179.366 176.870 0.346 0.000 1.119 68 L CA 1.846 56.839 54.840 0.255 0.000 0.790 68 L CB -0.973 41.198 42.059 0.187 0.000 0.919 68 L HN 0.342 nan 8.230 nan 0.000 0.443 69 G N -1.530 107.408 108.800 0.229 0.000 2.408 69 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 69 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 69 G C 1.614 176.644 174.900 0.216 0.000 1.150 69 G CA 0.592 45.819 45.100 0.213 0.000 0.776 69 G HN 0.487 nan 8.290 nan 0.000 0.542 70 A N -0.152 122.798 122.820 0.217 0.000 2.016 70 A HA 0.259 4.580 4.320 0.002 0.000 0.217 70 A C 2.055 179.815 177.584 0.294 0.000 1.162 70 A CA 0.806 52.973 52.037 0.216 0.000 0.662 70 A CB -0.392 18.757 19.000 0.247 0.000 0.812 70 A HN 0.304 nan 8.150 nan 0.000 0.450 71 F N 0.942 121.000 119.950 0.181 0.000 2.075 71 F HA -0.172 4.356 4.527 0.002 0.000 0.297 71 F C 2.743 178.542 175.800 -0.002 0.000 1.113 71 F CA 2.022 60.095 58.000 0.122 0.000 1.218 71 F CB -0.268 38.772 39.000 0.067 0.000 0.984 71 F HN 0.207 nan 8.300 nan 0.000 0.472 72 S N 0.080 115.941 115.700 0.268 0.000 2.381 72 S HA -0.284 4.187 4.470 0.002 0.000 0.230 72 S C 1.610 176.228 174.600 0.030 0.000 1.052 72 S CA 1.795 60.078 58.200 0.138 0.000 1.068 72 S CB -0.569 62.870 63.200 0.398 0.000 0.918 72 S HN 0.436 nan 8.310 nan 0.000 0.448 73 D N 0.511 120.938 120.400 0.046 0.000 2.218 73 D HA -0.022 4.619 4.640 0.002 0.000 0.204 73 D C 2.036 178.315 176.300 -0.034 0.000 0.976 73 D CA 1.067 55.074 54.000 0.012 0.000 0.853 73 D CB -0.643 40.117 40.800 -0.067 0.000 0.939 73 D HN 0.504 nan 8.370 nan 0.000 0.481 74 G N 0.367 109.063 108.800 -0.174 0.000 2.430 74 G HA2 -0.118 3.844 3.960 0.002 0.000 0.216 74 G HA3 -0.118 3.844 3.960 0.002 0.000 0.216 74 G C 1.707 176.513 174.900 -0.156 0.000 1.146 74 G CA -0.071 44.897 45.100 -0.220 0.000 0.793 74 G HN 0.251 nan 8.290 nan 0.000 0.537 75 L N 0.489 121.586 121.223 -0.211 0.000 2.362 75 L HA 0.048 4.389 4.340 0.002 0.000 0.219 75 L C 2.960 179.739 176.870 -0.152 0.000 1.134 75 L CA 0.752 55.448 54.840 -0.239 0.000 0.807 75 L CB -0.087 41.742 42.059 -0.384 0.000 0.927 75 L HN 0.325 nan 8.230 nan 0.000 0.447 76 A N -1.817 120.945 122.820 -0.097 0.000 2.238 76 A HA -0.010 4.311 4.320 0.002 0.000 0.210 76 A C 1.108 178.530 177.584 -0.269 0.000 1.179 76 A CA 0.311 52.262 52.037 -0.143 0.000 0.827 76 A CB -0.367 18.559 19.000 -0.122 0.000 0.856 76 A HN 0.424 nan 8.150 nan 0.000 0.488 77 H N -1.091 117.885 119.070 -0.157 0.000 2.662 77 H HA 0.358 4.915 4.556 0.002 0.000 0.268 77 H C 1.253 176.496 175.328 -0.142 0.000 1.152 77 H CA -0.315 55.641 56.048 -0.154 0.000 1.072 77 H CB 0.105 29.744 29.762 -0.206 0.000 1.660 77 H HN 0.271 nan 8.280 nan 0.000 0.584 78 L N 0.154 121.343 121.223 -0.057 0.000 2.171 78 L HA -0.312 4.029 4.340 0.002 0.000 0.216 78 L C 1.045 177.881 176.870 -0.057 0.000 1.084 78 L CA 1.845 56.639 54.840 -0.076 0.000 0.771 78 L CB -0.167 41.830 42.059 -0.105 0.000 0.890 78 L HN 0.424 nan 8.230 nan 0.000 0.437 79 D N -1.285 119.085 120.400 -0.050 0.000 2.234 79 D HA -0.098 4.544 4.640 0.002 0.000 0.205 79 D C 0.921 177.201 176.300 -0.034 0.000 0.962 79 D CA 0.718 54.694 54.000 -0.041 0.000 0.855 79 D CB -0.033 40.741 40.800 -0.044 0.000 0.951 79 D HN 0.171 nan 8.370 nan 0.000 0.500 80 N N 0.139 118.825 118.700 -0.023 0.000 2.752 80 N HA 0.169 4.910 4.740 0.002 0.000 0.260 80 N C 0.151 175.629 175.510 -0.053 0.000 1.562 80 N CA -0.092 52.938 53.050 -0.033 0.000 0.788 80 N CB 0.245 38.722 38.487 -0.017 0.000 1.192 80 N HN -0.038 nan 8.380 nan 0.000 0.503 81 L N 0.605 121.797 121.223 -0.051 0.000 2.072 81 L HA -0.025 4.316 4.340 0.002 0.000 0.205 81 L C 1.970 178.837 176.870 -0.006 0.000 1.079 81 L CA 0.870 55.697 54.840 -0.021 0.000 0.752 81 L CB -0.090 41.984 42.059 0.025 0.000 0.906 81 L HN 0.344 nan 8.230 nan 0.000 0.436 82 K N 0.223 120.578 120.400 -0.075 0.000 2.059 82 K HA -0.182 4.139 4.320 0.002 0.000 0.212 82 K C 1.935 178.502 176.600 -0.056 0.000 1.050 82 K CA 1.702 57.902 56.287 -0.145 0.000 0.927 82 K CB -0.674 31.601 32.500 -0.376 0.000 0.714 82 K HN 0.369 nan 8.250 nan 0.000 0.447 83 G N -1.251 107.501 108.800 -0.080 0.000 2.448 83 G HA2 -0.171 3.791 3.960 0.002 0.000 0.218 83 G HA3 -0.171 3.791 3.960 0.002 0.000 0.218 83 G C 1.341 176.154 174.900 -0.145 0.000 1.135 83 G CA 1.176 46.235 45.100 -0.069 0.000 0.784 83 G HN 0.296 nan 8.290 nan 0.000 0.543 84 T N 0.526 114.917 114.554 -0.272 0.000 2.942 84 T HA 0.047 4.398 4.350 0.002 0.000 0.265 84 T C 1.394 175.757 174.700 -0.561 0.000 1.062 84 T CA 0.522 62.288 62.100 -0.558 0.000 1.139 84 T CB -0.164 68.180 68.868 -0.873 0.000 0.883 84 T HN 0.235 nan 8.240 nan 0.000 0.468 85 F N 0.617 120.480 119.950 -0.145 0.000 2.653 85 F HA 0.559 5.088 4.527 0.002 0.000 0.304 85 F C 2.031 177.806 175.800 -0.041 0.000 1.092 85 F CA -0.983 56.946 58.000 -0.118 0.000 1.279 85 F CB -0.471 38.430 39.000 -0.164 0.000 1.044 85 F HN 0.066 nan 8.300 nan 0.000 0.564 86 A N 0.229 123.123 122.820 0.124 0.000 1.892 86 A HA -0.227 4.094 4.320 0.002 0.000 0.218 86 A C 2.275 179.920 177.584 0.102 0.000 1.188 86 A CA 2.711 54.830 52.037 0.137 0.000 0.631 86 A CB -1.158 17.904 19.000 0.103 0.000 0.822 86 A HN 0.347 nan 8.150 nan 0.000 0.447 87 T N 0.126 114.721 114.554 0.068 0.000 2.588 87 T HA -0.122 4.229 4.350 0.002 0.000 0.261 87 T C 1.721 176.484 174.700 0.105 0.000 1.069 87 T CA 1.363 63.501 62.100 0.064 0.000 1.172 87 T CB -0.596 68.295 68.868 0.038 0.000 0.863 87 T HN 0.154 nan 8.240 nan 0.000 0.408 88 L N 1.346 122.650 121.223 0.135 0.000 2.151 88 L HA -0.154 4.188 4.340 0.002 0.000 0.215 88 L C 2.690 179.682 176.870 0.204 0.000 1.084 88 L CA 1.405 56.363 54.840 0.196 0.000 0.764 88 L CB -1.349 40.832 42.059 0.204 0.000 0.891 88 L HN 0.306 nan 8.230 nan 0.000 0.435 89 S N -0.967 114.821 115.700 0.147 0.000 2.329 89 S HA -0.149 4.322 4.470 0.002 0.000 0.215 89 S C 1.809 176.476 174.600 0.112 0.000 1.031 89 S CA 1.120 59.421 58.200 0.168 0.000 0.985 89 S CB -0.091 63.221 63.200 0.187 0.000 0.917 89 S HN 0.559 nan 8.310 nan 0.000 0.441 90 E N 0.558 120.799 120.200 0.068 0.000 2.187 90 E HA -0.200 4.151 4.350 0.002 0.000 0.199 90 E C 1.967 178.562 176.600 -0.009 0.000 1.004 90 E CA 1.308 57.716 56.400 0.013 0.000 0.813 90 E CB -0.272 29.449 29.700 0.035 0.000 0.736 90 E HN 0.388 nan 8.360 nan 0.000 0.468 91 L N 0.081 121.338 121.223 0.055 0.000 2.072 91 L HA -0.093 4.248 4.340 0.002 0.000 0.205 91 L C 1.827 178.694 176.870 -0.006 0.000 1.079 91 L CA 1.960 56.820 54.840 0.032 0.000 0.752 91 L CB -0.374 41.734 42.059 0.082 0.000 0.906 91 L HN 0.016 nan 8.230 nan 0.000 0.436 92 H N -2.161 116.907 119.070 -0.003 0.000 2.495 92 H HA -0.094 4.463 4.556 0.002 0.000 0.287 92 H C 2.272 177.559 175.328 -0.068 0.000 1.033 92 H CA 1.498 57.576 56.048 0.051 0.000 1.307 92 H CB -0.207 29.731 29.762 0.294 0.000 1.401 92 H HN 0.546 nan 8.280 nan 0.000 0.555 93 C N -0.222 118.934 119.300 -0.240 0.000 2.568 93 C HA 0.004 4.465 4.460 0.002 0.000 0.284 93 C C 2.054 176.848 174.990 -0.327 0.000 1.338 93 C CA 0.400 59.030 59.018 -0.647 0.000 1.724 93 C CB -0.188 26.669 27.740 -1.472 0.000 2.131 93 C HN 0.451 nan 8.230 nan 0.000 0.513 94 D N 0.402 120.654 120.400 -0.246 0.000 2.277 94 D HA 0.012 4.653 4.640 0.002 0.000 0.208 94 D C 1.863 178.034 176.300 -0.215 0.000 0.962 94 D CA 1.063 54.982 54.000 -0.135 0.000 0.865 94 D CB 0.014 40.801 40.800 -0.022 0.000 0.939 94 D HN 0.446 nan 8.370 nan 0.000 0.510 95 K N -0.978 119.221 120.400 -0.335 0.000 2.443 95 K HA 0.316 4.638 4.320 0.002 0.000 0.200 95 K C 1.842 178.086 176.600 -0.593 0.000 1.278 95 K CA 0.046 56.090 56.287 -0.406 0.000 0.925 95 K CB 0.406 32.788 32.500 -0.197 0.000 1.225 95 K HN -0.039 nan 8.250 nan 0.000 0.514 96 L N 0.111 121.057 121.223 -0.461 0.000 2.249 96 L HA 0.059 4.400 4.340 0.002 0.000 0.207 96 L C -0.276 176.455 176.870 -0.231 0.000 1.090 96 L CA 0.411 55.041 54.840 -0.351 0.000 0.802 96 L CB -0.228 41.618 42.059 -0.355 0.000 0.947 96 L HN 0.427 nan 8.230 nan 0.000 0.453 97 H N -1.044 117.999 119.070 -0.045 0.000 2.882 97 H HA -0.082 4.475 4.556 0.002 0.000 0.314 97 H C -0.624 174.743 175.328 0.065 0.000 1.270 97 H CA 0.109 56.166 56.048 0.015 0.000 1.165 97 H CB -2.315 27.470 29.762 0.037 0.000 1.436 97 H HN 0.034 nan 8.280 nan 0.000 0.431 98 V N 0.728 120.681 119.914 0.065 0.000 2.383 98 V HA 0.105 4.226 4.120 0.002 0.000 0.275 98 V C 1.087 177.147 176.094 -0.057 0.000 1.036 98 V CA -0.785 61.419 62.300 -0.160 0.000 0.889 98 V CB 1.919 33.517 31.823 -0.375 0.000 0.985 98 V HN 0.276 nan 8.190 nan 0.000 0.459 99 D N 7.199 127.563 120.400 -0.061 0.000 2.412 99 D HA 0.079 4.720 4.640 0.002 0.000 0.257 99 D C -1.552 174.455 176.300 -0.487 0.000 1.217 99 D CA -1.643 52.267 54.000 -0.150 0.000 0.897 99 D CB 1.818 42.581 40.800 -0.062 0.000 1.132 99 D HN 0.259 nan 8.370 nan 0.000 0.493 100 P HA -0.119 nan 4.420 nan 0.000 0.226 100 P C 0.894 177.791 177.300 -0.672 0.000 1.146 100 P CA 0.617 63.077 63.100 -1.066 0.000 0.773 100 P CB 0.335 31.612 31.700 -0.704 0.000 0.772 101 E N 0.294 120.253 120.200 -0.402 0.000 2.204 101 E HA -0.174 4.177 4.350 0.002 0.000 0.195 101 E C 1.488 177.947 176.600 -0.235 0.000 0.990 101 E CA 1.412 57.670 56.400 -0.236 0.000 0.821 101 E CB -0.999 28.608 29.700 -0.155 0.000 0.750 101 E HN 0.294 nan 8.360 nan 0.000 0.477 102 N N -0.994 117.514 118.700 -0.321 0.000 2.244 102 N HA -0.106 4.635 4.740 0.002 0.000 0.183 102 N C 1.142 176.594 175.510 -0.097 0.000 1.016 102 N CA 0.873 53.799 53.050 -0.207 0.000 0.866 102 N CB -0.164 38.225 38.487 -0.164 0.000 0.980 102 N HN 0.092 nan 8.380 nan 0.000 0.430 103 F N 1.498 121.404 119.950 -0.074 0.000 2.043 103 F HA -0.199 4.330 4.527 0.002 0.000 0.297 103 F C 2.299 178.073 175.800 -0.044 0.000 1.118 103 F CA 1.170 59.129 58.000 -0.068 0.000 1.202 103 F CB -0.903 38.025 39.000 -0.120 0.000 0.965 103 F HN -0.097 nan 8.300 nan 0.000 0.482 104 R N 0.495 121.070 120.500 0.125 0.000 2.113 104 R HA -0.183 4.159 4.340 0.002 0.000 0.244 104 R C 2.373 178.684 176.300 0.018 0.000 1.142 104 R CA 1.202 57.336 56.100 0.056 0.000 0.953 104 R CB -1.364 28.941 30.300 0.008 0.000 0.860 104 R HN 0.336 nan 8.270 nan 0.000 0.438 105 L N -0.260 120.925 121.223 -0.064 0.000 1.990 105 L HA -0.229 4.113 4.340 0.002 0.000 0.213 105 L C 2.222 179.108 176.870 0.026 0.000 1.072 105 L CA 1.185 55.932 54.840 -0.156 0.000 0.755 105 L CB -0.701 41.130 42.059 -0.379 0.000 0.889 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 L N 0.555 121.831 121.223 0.089 0.000 2.079 106 L HA -0.110 4.231 4.340 0.002 0.000 0.210 106 L C 2.367 179.300 176.870 0.106 0.000 1.081 106 L CA 2.142 57.060 54.840 0.130 0.000 0.752 106 L CB -1.243 40.916 42.059 0.168 0.000 0.896 106 L HN 0.173 nan 8.230 nan 0.000 0.433 107 G N -0.912 107.956 108.800 0.114 0.000 2.418 107 G HA2 -0.312 3.650 3.960 0.002 0.000 0.217 107 G HA3 -0.312 3.650 3.960 0.002 0.000 0.217 107 G C 1.462 176.429 174.900 0.111 0.000 1.158 107 G CA 0.853 46.026 45.100 0.122 0.000 0.771 107 G HN 0.448 nan 8.290 nan 0.000 0.545 108 N N 0.080 118.844 118.700 0.106 0.000 2.250 108 N HA -0.040 4.701 4.740 0.002 0.000 0.181 108 N C 2.332 177.910 175.510 0.112 0.000 1.017 108 N CA 0.662 53.782 53.050 0.116 0.000 0.866 108 N CB -0.471 38.085 38.487 0.116 0.000 0.985 108 N HN 0.149 nan 8.380 nan 0.000 0.429 109 V N 1.508 121.500 119.914 0.131 0.000 2.287 109 V HA -0.215 3.906 4.120 0.002 0.000 0.248 109 V C 2.357 178.473 176.094 0.038 0.000 1.053 109 V CA 1.253 63.618 62.300 0.109 0.000 1.027 109 V CB -0.525 31.382 31.823 0.140 0.000 0.646 109 V HN 0.214 nan 8.190 nan 0.000 0.447 110 L N -0.048 121.190 121.223 0.025 0.000 1.970 110 L HA -0.152 4.189 4.340 0.002 0.000 0.212 110 L C 2.403 179.247 176.870 -0.043 0.000 1.071 110 L CA 2.033 56.853 54.840 -0.032 0.000 0.751 110 L CB -0.741 41.269 42.059 -0.082 0.000 0.889 110 L HN 0.135 nan 8.230 nan 0.000 0.432 111 V N -0.783 119.142 119.914 0.018 0.000 2.317 111 V HA -0.432 3.689 4.120 0.002 0.000 0.251 111 V C 2.692 178.711 176.094 -0.126 0.000 1.065 111 V CA 2.061 64.373 62.300 0.020 0.000 1.049 111 V CB -0.987 30.942 31.823 0.176 0.000 0.651 111 V HN 0.706 nan 8.190 nan 0.000 0.450 112 C N -0.861 118.410 119.300 -0.047 0.000 2.413 112 C HA -0.126 4.335 4.460 0.002 0.000 0.276 112 C C 2.721 177.645 174.990 -0.110 0.000 1.236 112 C CA 1.016 59.995 59.018 -0.065 0.000 1.735 112 C CB -0.911 26.825 27.740 -0.007 0.000 2.031 112 C HN 0.467 nan 8.230 nan 0.000 0.474 113 V N 1.040 120.896 119.914 -0.096 0.000 2.287 113 V HA -0.253 3.869 4.120 0.002 0.000 0.248 113 V C 2.328 178.365 176.094 -0.095 0.000 1.053 113 V CA 2.001 64.258 62.300 -0.071 0.000 1.027 113 V CB -0.688 31.079 31.823 -0.094 0.000 0.646 113 V HN 0.554 nan 8.190 nan 0.000 0.447 114 L N 0.179 121.262 121.223 -0.232 0.000 2.017 114 L HA -0.166 4.175 4.340 0.002 0.000 0.208 114 L C 2.717 179.341 176.870 -0.410 0.000 1.073 114 L CA 1.693 56.388 54.840 -0.241 0.000 0.745 114 L CB -0.854 40.983 42.059 -0.371 0.000 0.894 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -0.866 121.414 122.820 -0.900 0.000 2.070 115 A HA -0.282 4.039 4.320 0.002 0.000 0.220 115 A C 2.061 179.546 177.584 -0.165 0.000 1.159 115 A CA 1.908 53.532 52.037 -0.689 0.000 0.656 115 A CB -0.811 17.893 19.000 -0.493 0.000 0.800 115 A HN 0.580 nan 8.150 nan 0.000 0.453 116 H N -1.806 117.154 119.070 -0.183 0.000 2.372 116 H HA -0.014 4.543 4.556 0.002 0.000 0.301 116 H C 1.992 177.238 175.328 -0.137 0.000 1.065 116 H CA 1.760 57.743 56.048 -0.108 0.000 1.364 116 H CB -0.196 29.524 29.762 -0.069 0.000 1.406 116 H HN 0.628 nan 8.280 nan 0.000 0.521 117 H N -1.402 117.510 119.070 -0.263 0.000 2.436 117 H HA -0.052 4.505 4.556 0.002 0.000 0.294 117 H C 0.784 175.735 175.328 -0.629 0.000 1.048 117 H CA 1.234 56.971 56.048 -0.518 0.000 1.353 117 H CB 0.289 29.596 29.762 -0.758 0.000 1.414 117 H HN 0.405 nan 8.280 nan 0.000 0.536 118 F N 0.034 119.988 119.950 0.006 0.000 2.695 118 F HA 0.201 4.729 4.527 0.002 0.000 0.303 118 F C 1.955 177.775 175.800 0.035 0.000 1.091 118 F CA 0.368 58.386 58.000 0.029 0.000 1.300 118 F CB 0.039 39.090 39.000 0.085 0.000 1.071 118 F HN 0.151 nan 8.300 nan 0.000 0.578 119 G N 1.490 110.352 108.800 0.105 0.000 2.698 119 G HA2 -0.442 3.519 3.960 0.002 0.000 0.346 119 G HA3 -0.442 3.519 3.960 0.002 0.000 0.346 119 G C 1.625 176.620 174.900 0.158 0.000 1.287 119 G CA 0.960 46.108 45.100 0.080 0.000 0.990 119 G HN 0.153 nan 8.290 nan 0.000 0.545 120 K N 0.597 121.062 120.400 0.107 0.000 2.107 120 K HA -0.161 4.161 4.320 0.002 0.000 0.211 120 K C 2.336 179.012 176.600 0.126 0.000 1.049 120 K CA 1.920 58.267 56.287 0.100 0.000 0.927 120 K CB -0.575 31.964 32.500 0.065 0.000 0.714 120 K HN 0.746 nan 8.250 nan 0.000 0.452 121 E N -0.662 119.635 120.200 0.161 0.000 2.409 121 E HA -0.123 4.229 4.350 0.002 0.000 0.198 121 E C -0.106 176.595 176.600 0.168 0.000 1.024 121 E CA 0.006 56.493 56.400 0.146 0.000 0.861 121 E CB -0.007 29.792 29.700 0.165 0.000 0.788 121 E HN 0.101 nan 8.360 nan 0.000 0.521 122 F N 2.150 122.146 119.950 0.077 0.000 2.606 122 F HA 0.087 4.615 4.527 0.002 0.000 0.347 122 F C 0.248 176.077 175.800 0.049 0.000 1.207 122 F CA -0.441 57.592 58.000 0.055 0.000 1.306 122 F CB -0.198 38.858 39.000 0.094 0.000 1.657 122 F HN -0.238 nan 8.300 nan 0.000 0.606 123 T N 1.281 115.773 114.554 -0.103 0.000 2.860 123 T HA 0.221 4.572 4.350 0.002 0.000 0.299 123 T C -1.570 173.013 174.700 -0.195 0.000 1.045 123 T CA -1.513 60.530 62.100 -0.095 0.000 1.071 123 T CB 1.240 70.079 68.868 -0.048 0.000 0.985 123 T HN 0.133 nan 8.240 nan 0.000 0.537 124 P HA -0.099 nan 4.420 nan 0.000 0.216 124 P C -1.421 175.811 177.300 -0.112 0.000 1.167 124 P CA 1.590 64.638 63.100 -0.087 0.000 0.914 124 P CB -1.287 30.395 31.700 -0.030 0.000 0.793 125 P HA -0.137 nan 4.420 nan 0.000 0.216 125 P C 1.583 178.822 177.300 -0.101 0.000 1.153 125 P CA 1.249 64.304 63.100 -0.074 0.000 0.858 125 P CB -0.555 31.112 31.700 -0.055 0.000 0.789 126 V N -0.187 119.630 119.914 -0.161 0.000 2.427 126 V HA -0.257 3.865 4.120 0.002 0.000 0.248 126 V C 2.704 178.670 176.094 -0.213 0.000 1.051 126 V CA 1.865 64.066 62.300 -0.165 0.000 1.048 126 V CB -1.312 30.378 31.823 -0.221 0.000 0.666 126 V HN 0.205 nan 8.190 nan 0.000 0.456 127 Q N 0.376 119.889 119.800 -0.478 0.000 2.050 127 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 127 Q C 2.308 178.305 176.000 -0.007 0.000 0.980 127 Q CA 2.109 57.697 55.803 -0.359 0.000 0.840 127 Q CB -0.318 28.244 28.738 -0.294 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.424 128 A N 1.110 123.912 122.820 -0.030 0.000 1.892 128 A HA -0.219 4.102 4.320 0.002 0.000 0.218 128 A C 2.356 179.958 177.584 0.029 0.000 1.188 128 A CA 2.133 54.178 52.037 0.014 0.000 0.631 128 A CB -1.227 17.769 19.000 -0.008 0.000 0.822 128 A HN 0.614 nan 8.150 nan 0.000 0.447 129 A N -1.816 121.008 122.820 0.006 0.000 1.908 129 A HA -0.150 4.172 4.320 0.002 0.000 0.218 129 A C 2.131 179.700 177.584 -0.025 0.000 1.181 129 A CA 1.761 53.780 52.037 -0.030 0.000 0.627 129 A CB -0.791 18.175 19.000 -0.057 0.000 0.818 129 A HN 0.627 nan 8.150 nan 0.000 0.445 130 Y N -0.313 120.006 120.300 0.033 0.000 2.263 130 Y HA -0.153 4.399 4.550 0.002 0.000 0.292 130 Y C 2.799 178.773 175.900 0.122 0.000 1.130 130 Y CA 1.571 59.741 58.100 0.116 0.000 1.179 130 Y CB -0.017 38.575 38.460 0.219 0.000 0.998 130 Y HN 0.286 nan 8.280 nan 0.000 0.532 131 Q N 0.537 120.484 119.800 0.245 0.000 2.181 131 Q HA -0.220 4.121 4.340 0.002 0.000 0.205 131 Q C 1.904 177.970 176.000 0.111 0.000 0.980 131 Q CA 1.495 57.402 55.803 0.174 0.000 0.862 131 Q CB -0.221 28.596 28.738 0.131 0.000 0.905 131 Q HN 0.515 nan 8.270 nan 0.000 0.429 132 K N -0.371 120.068 120.400 0.066 0.000 2.103 132 K HA -0.044 4.277 4.320 0.002 0.000 0.204 132 K C 2.177 178.778 176.600 0.002 0.000 1.052 132 K CA 0.899 57.199 56.287 0.021 0.000 0.945 132 K CB 0.132 32.624 32.500 -0.013 0.000 0.722 132 K HN -0.024 nan 8.250 nan 0.000 0.443 133 V N 0.715 120.623 119.914 -0.010 0.000 2.307 133 V HA -0.203 3.918 4.120 0.002 0.000 0.245 133 V C 2.196 178.314 176.094 0.040 0.000 1.045 133 V CA 1.352 63.628 62.300 -0.040 0.000 1.024 133 V CB -0.313 31.452 31.823 -0.097 0.000 0.651 133 V HN 0.068 nan 8.190 nan 0.000 0.449 134 V N 0.342 120.367 119.914 0.186 0.000 2.324 134 V HA -0.312 3.810 4.120 0.002 0.000 0.250 134 V C 2.693 178.842 176.094 0.091 0.000 1.060 134 V CA 2.268 64.709 62.300 0.234 0.000 1.042 134 V CB -0.963 31.014 31.823 0.257 0.000 0.650 134 V HN 0.572 nan 8.190 nan 0.000 0.450 135 A N 0.030 122.885 122.820 0.058 0.000 1.855 135 A HA -0.052 4.269 4.320 0.002 0.000 0.215 135 A C 2.449 180.017 177.584 -0.027 0.000 1.191 135 A CA 1.826 53.875 52.037 0.021 0.000 0.613 135 A CB -1.346 17.670 19.000 0.026 0.000 0.829 135 A HN 0.524 nan 8.150 nan 0.000 0.442 136 G N -0.333 108.443 108.800 -0.040 0.000 2.476 136 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 136 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 136 G C 1.522 176.342 174.900 -0.134 0.000 1.164 136 G CA 1.495 46.552 45.100 -0.073 0.000 0.768 136 G HN 0.348 nan 8.290 nan 0.000 0.560 137 V N 1.456 121.247 119.914 -0.204 0.000 2.407 137 V HA -0.115 4.006 4.120 0.002 0.000 0.248 137 V C 3.301 179.128 176.094 -0.444 0.000 1.055 137 V CA 1.992 64.043 62.300 -0.414 0.000 1.049 137 V CB -0.807 30.664 31.823 -0.586 0.000 0.662 137 V HN 0.510 nan 8.190 nan 0.000 0.455 138 A N 0.380 123.057 122.820 -0.239 0.000 1.898 138 A HA -0.255 4.067 4.320 0.002 0.000 0.216 138 A C 2.042 179.539 177.584 -0.146 0.000 1.181 138 A CA 2.257 54.181 52.037 -0.188 0.000 0.620 138 A CB -0.786 18.217 19.000 0.006 0.000 0.819 138 A HN 0.676 nan 8.150 nan 0.000 0.442 139 N N 0.131 118.775 118.700 -0.093 0.000 2.142 139 N HA -0.036 4.705 4.740 0.002 0.000 0.186 139 N C 1.951 177.441 175.510 -0.033 0.000 1.023 139 N CA 1.144 54.172 53.050 -0.038 0.000 0.852 139 N CB -0.283 38.191 38.487 -0.022 0.000 0.998 139 N HN 0.475 nan 8.380 nan 0.000 0.424 140 A N 1.134 123.896 122.820 -0.096 0.000 1.908 140 A HA -0.128 4.193 4.320 0.002 0.000 0.218 140 A C 2.110 179.673 177.584 -0.036 0.000 1.181 140 A CA 1.173 53.187 52.037 -0.040 0.000 0.627 140 A CB -0.793 18.212 19.000 0.008 0.000 0.818 140 A HN 0.217 nan 8.150 nan 0.000 0.445 141 L N -1.254 119.788 121.223 -0.302 0.000 2.141 141 L HA -0.128 4.213 4.340 0.002 0.000 0.209 141 L C 2.754 179.619 176.870 -0.010 0.000 1.094 141 L CA 0.928 55.528 54.840 -0.400 0.000 0.763 141 L CB -0.263 41.091 42.059 -1.175 0.000 0.908 141 L HN 0.445 nan 8.230 nan 0.000 0.437 142 A N -1.985 120.865 122.820 0.050 0.000 2.238 142 A HA -0.118 4.203 4.320 0.002 0.000 0.210 142 A C 2.060 179.781 177.584 0.229 0.000 1.179 142 A CA 0.117 52.194 52.037 0.068 0.000 0.827 142 A CB -0.757 18.203 19.000 -0.067 0.000 0.856 142 A HN 0.468 nan 8.150 nan 0.000 0.488 143 H N 0.854 119.997 119.070 0.123 0.000 2.319 143 H HA -0.108 4.449 4.556 0.002 0.000 0.297 143 H C 0.442 175.871 175.328 0.169 0.000 1.097 143 H CA 1.669 57.785 56.048 0.113 0.000 1.285 143 H CB 0.175 29.980 29.762 0.071 0.000 1.368 143 H HN 0.220 nan 8.280 nan 0.000 0.495 144 K N 0.743 121.141 120.400 -0.002 0.000 2.500 144 K HA 0.023 4.344 4.320 0.002 0.000 0.206 144 K C -0.715 175.966 176.600 0.134 0.000 1.034 144 K CA -0.256 55.993 56.287 -0.063 0.000 1.179 144 K CB -0.372 32.114 32.500 -0.024 0.000 0.884 144 K HN 0.245 nan 8.250 nan 0.000 0.493 145 Y N 2.078 122.392 120.300 0.023 0.000 2.442 145 Y HA 0.016 4.567 4.550 0.002 0.000 0.330 145 Y C 1.078 176.999 175.900 0.036 0.000 1.129 145 Y CA -0.062 58.047 58.100 0.014 0.000 1.365 145 Y CB 0.289 38.759 38.460 0.018 0.000 1.233 145 Y HN 0.310 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.100 119.070 0.050 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.067 56.048 0.031 0.000 1.023 146 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496