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 3exn_1_A DATA FIRST_RESID 5 DATA SEQUENCE HVLTLDLAPV TPKDAPLLHR VFHLSPSYFA LIGXELPTLE DVVRDLQTLE DATA SEQUENCE VDPRRRAFLL FLGQEPVGYL DAKLGYPEAE DATLSLLLIR EDHQGRGLGR DATA SEQUENCE QALERFAAGL DGVRRLYAVV YGHNPKAKAF FQAQGFRYVK DGGPTLTWYV DATA SEQUENCE RPL 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.349 175.328 0.035 0.000 0.993 5 H CA 0.000 56.070 56.048 0.036 0.000 1.023 5 H CB 0.000 29.781 29.762 0.032 0.000 1.292 6 V N 4.719 124.706 119.914 0.122 0.000 2.686 6 V HA 0.065 4.412 4.120 0.379 0.000 0.295 6 V C 1.353 177.518 176.094 0.118 0.000 1.055 6 V CA 0.200 62.558 62.300 0.096 0.000 1.050 6 V CB 1.115 32.979 31.823 0.068 0.000 0.984 6 V HN 0.608 nan 8.190 nan 0.000 0.482 7 L N 2.222 123.495 121.223 0.084 0.000 2.467 7 L HA 0.183 4.750 4.340 0.379 0.000 0.213 7 L C 0.963 177.864 176.870 0.052 0.000 1.053 7 L CA 0.455 55.336 54.840 0.068 0.000 0.847 7 L CB 0.129 42.217 42.059 0.048 0.000 1.075 7 L HN 0.608 nan 8.230 nan 0.000 0.479 8 T N 2.261 116.843 114.554 0.046 0.000 2.771 8 T HA 0.376 4.954 4.350 0.379 0.000 0.291 8 T C -0.545 174.180 174.700 0.042 0.000 0.954 8 T CA -0.125 61.997 62.100 0.037 0.000 1.045 8 T CB 1.728 70.614 68.868 0.030 0.000 0.917 8 T HN -0.148 nan 8.240 nan 0.000 0.484 9 L N 4.406 125.651 121.223 0.036 0.000 2.275 9 L HA 0.418 4.985 4.340 0.379 0.000 0.288 9 L C -0.523 176.373 176.870 0.044 0.000 1.046 9 L CA -0.352 54.512 54.840 0.039 0.000 0.805 9 L CB 0.816 42.886 42.059 0.018 0.000 1.193 9 L HN 0.496 nan 8.230 nan 0.000 0.426 10 D N 4.997 125.448 120.400 0.085 0.000 2.210 10 D HA 0.341 5.208 4.640 0.379 0.000 0.249 10 D C -0.697 175.680 176.300 0.129 0.000 1.078 10 D CA -0.057 54.002 54.000 0.097 0.000 0.875 10 D CB 1.914 42.782 40.800 0.113 0.000 1.175 10 D HN 0.252 nan 8.370 nan 0.000 0.440 11 L N 1.913 123.177 121.223 0.068 0.000 2.283 11 L HA 0.397 4.964 4.340 0.379 0.000 0.281 11 L C 0.142 177.173 176.870 0.268 0.000 1.033 11 L CA -0.575 54.290 54.840 0.041 0.000 0.848 11 L CB 1.021 42.868 42.059 -0.354 0.000 1.226 11 L HN 0.379 nan 8.230 nan 0.000 0.429 12 A N 5.923 128.990 122.820 0.410 0.000 2.269 12 A HA 0.726 5.273 4.320 0.379 0.000 0.302 12 A C -2.355 175.475 177.584 0.409 0.000 1.266 12 A CA -1.420 50.851 52.037 0.391 0.000 0.894 12 A CB -0.138 19.117 19.000 0.425 0.000 1.147 12 A HN 0.425 nan 8.150 nan 0.000 0.537 13 P HA 0.046 nan 4.420 nan 0.000 0.262 13 P C -0.017 177.308 177.300 0.041 0.000 1.182 13 P CA 0.200 63.318 63.100 0.030 0.000 0.761 13 P CB 0.650 32.358 31.700 0.013 0.000 0.795 14 V N 4.290 124.188 119.914 -0.025 0.000 2.607 14 V HA 0.458 4.805 4.120 0.379 0.000 0.289 14 V C 0.278 176.384 176.094 0.021 0.000 1.053 14 V CA 0.396 62.727 62.300 0.051 0.000 0.996 14 V CB 1.112 33.007 31.823 0.119 0.000 0.995 14 V HN 0.809 nan 8.190 nan 0.000 0.476 15 T N 3.322 117.897 114.554 0.035 0.000 2.901 15 T HA 0.537 5.115 4.350 0.379 0.000 0.293 15 T C -2.269 172.442 174.700 0.018 0.000 1.084 15 T CA -1.764 60.349 62.100 0.021 0.000 1.008 15 T CB 1.789 70.670 68.868 0.020 0.000 1.170 15 T HN 0.343 nan 8.240 nan 0.000 0.509 16 P HA -0.129 nan 4.420 nan 0.000 0.217 16 P C 1.337 178.637 177.300 -0.000 0.000 1.148 16 P CA 1.253 64.355 63.100 0.003 0.000 0.828 16 P CB -0.040 31.661 31.700 0.001 0.000 0.783 17 K N -0.706 119.697 120.400 0.005 0.000 2.360 17 K HA -0.128 4.420 4.320 0.379 0.000 0.201 17 K C 0.885 177.491 176.600 0.011 0.000 1.046 17 K CA 1.431 57.721 56.287 0.005 0.000 0.945 17 K CB -0.661 31.844 32.500 0.008 0.000 0.750 17 K HN 0.068 nan 8.250 nan 0.000 0.464 18 D N 1.445 121.856 120.400 0.019 0.000 2.378 18 D HA 0.011 4.878 4.640 0.379 0.000 0.227 18 D C 1.758 178.051 176.300 -0.012 0.000 1.012 18 D CA 0.765 54.781 54.000 0.025 0.000 0.905 18 D CB 0.200 41.031 40.800 0.052 0.000 0.895 18 D HN 0.416 nan 8.370 nan 0.000 0.532 19 A N 1.958 124.765 122.820 -0.022 0.000 1.903 19 A HA -0.174 4.374 4.320 0.379 0.000 0.219 19 A C -0.137 177.428 177.584 -0.033 0.000 1.191 19 A CA 1.373 53.387 52.037 -0.038 0.000 0.638 19 A CB -1.459 17.517 19.000 -0.040 0.000 0.823 19 A HN 0.205 nan 8.150 nan 0.000 0.451 20 P HA -0.108 nan 4.420 nan 0.000 0.217 20 P C 1.431 178.741 177.300 0.016 0.000 1.150 20 P CA 0.830 63.925 63.100 -0.008 0.000 0.832 20 P CB -0.126 31.565 31.700 -0.015 0.000 0.787 21 L N -1.705 119.511 121.223 -0.010 0.000 2.072 21 L HA -0.111 4.456 4.340 0.379 0.000 0.205 21 L C 2.322 179.109 176.870 -0.138 0.000 1.079 21 L CA 0.904 55.722 54.840 -0.037 0.000 0.752 21 L CB -0.979 41.083 42.059 0.006 0.000 0.906 21 L HN 0.001 nan 8.230 nan 0.000 0.436 22 L N -0.725 120.380 121.223 -0.197 0.000 2.093 22 L HA -0.221 4.347 4.340 0.379 0.000 0.208 22 L C 2.626 179.210 176.870 -0.477 0.000 1.085 22 L CA 1.711 56.278 54.840 -0.456 0.000 0.755 22 L CB -0.885 40.860 42.059 -0.524 0.000 0.904 22 L HN 0.264 nan 8.230 nan 0.000 0.435 23 H N -0.013 118.905 119.070 -0.252 0.000 2.319 23 H HA -0.243 4.540 4.556 0.378 0.000 0.299 23 H C 2.393 177.698 175.328 -0.038 0.000 1.092 23 H CA 2.132 58.131 56.048 -0.082 0.000 1.302 23 H CB 0.184 29.916 29.762 -0.050 0.000 1.373 23 H HN 0.352 nan 8.280 nan 0.000 0.497 24 R N 0.397 120.869 120.500 -0.048 0.000 2.081 24 R HA -0.091 4.476 4.340 0.379 0.000 0.235 24 R C 2.461 178.733 176.300 -0.047 0.000 1.131 24 R CA 1.402 57.476 56.100 -0.043 0.000 0.960 24 R CB -0.192 30.107 30.300 -0.002 0.000 0.856 24 R HN 0.150 nan 8.270 nan 0.000 0.436 25 V N 0.927 120.752 119.914 -0.147 0.000 2.287 25 V HA -0.258 4.089 4.120 0.379 0.000 0.248 25 V C 2.132 178.236 176.094 0.016 0.000 1.053 25 V CA 1.826 64.041 62.300 -0.141 0.000 1.027 25 V CB -0.623 31.021 31.823 -0.298 0.000 0.646 25 V HN 0.236 nan 8.190 nan 0.000 0.447 26 F N -0.271 119.676 119.950 -0.004 0.000 2.134 26 F HA -0.147 4.605 4.527 0.374 0.000 0.299 26 F C 2.463 178.266 175.800 0.005 0.000 1.097 26 F CA 1.664 59.713 58.000 0.083 0.000 1.264 26 F CB -1.329 37.648 39.000 -0.040 0.000 1.001 26 F HN 0.289 nan 8.300 nan 0.000 0.479 27 H N 0.199 119.243 119.070 -0.044 0.000 2.421 27 H HA -0.072 4.711 4.556 0.378 0.000 0.298 27 H C 1.734 177.052 175.328 -0.018 0.000 1.087 27 H CA 1.228 57.197 56.048 -0.131 0.000 1.330 27 H CB -0.122 29.485 29.762 -0.258 0.000 1.388 27 H HN 0.212 nan 8.280 nan 0.000 0.526 28 L N 0.631 121.857 121.223 0.005 0.000 2.627 28 L HA 0.049 4.616 4.340 0.379 0.000 0.232 28 L C 0.392 177.286 176.870 0.039 0.000 1.150 28 L CA 0.098 54.930 54.840 -0.014 0.000 0.917 28 L CB 0.401 42.480 42.059 0.033 0.000 1.104 28 L HN 0.052 nan 8.230 nan 0.000 0.445 29 S N -0.218 115.553 115.700 0.119 0.000 2.384 29 S HA 0.210 4.908 4.470 0.379 0.000 0.227 29 S C -1.577 173.186 174.600 0.271 0.000 1.257 29 S CA -0.700 57.615 58.200 0.191 0.000 1.249 29 S CB 0.442 63.800 63.200 0.262 0.000 1.018 29 S HN 0.126 nan 8.310 nan 0.000 0.478 30 P HA -0.042 nan 4.420 nan 0.000 0.220 30 P C 1.173 178.562 177.300 0.149 0.000 1.148 30 P CA 0.994 64.176 63.100 0.137 0.000 0.803 30 P CB 0.080 31.777 31.700 -0.005 0.000 0.782 31 S N -0.992 114.770 115.700 0.105 0.000 2.402 31 S HA -0.152 4.546 4.470 0.379 0.000 0.229 31 S C 1.863 176.500 174.600 0.062 0.000 1.021 31 S CA 0.659 58.898 58.200 0.065 0.000 0.974 31 S CB -1.167 62.060 63.200 0.045 0.000 0.800 31 S HN 0.158 nan 8.310 nan 0.000 0.484 32 Y N 1.770 122.036 120.300 -0.058 0.000 2.145 32 Y HA -0.135 4.644 4.550 0.383 0.000 0.286 32 Y C 1.646 177.374 175.900 -0.287 0.000 1.145 32 Y CA 1.156 59.132 58.100 -0.207 0.000 1.148 32 Y CB -0.667 37.587 38.460 -0.344 0.000 0.981 32 Y HN 0.204 nan 8.280 nan 0.000 0.507 33 F N 0.042 119.846 119.950 -0.243 0.000 2.171 33 F HA -0.116 4.640 4.527 0.381 0.000 0.300 33 F C 2.624 178.278 175.800 -0.243 0.000 1.090 33 F CA 1.259 59.065 58.000 -0.324 0.000 1.293 33 F CB -1.125 37.773 39.000 -0.170 0.000 1.013 33 F HN 0.152 nan 8.300 nan 0.000 0.486 34 A N 0.131 122.950 122.820 -0.000 0.000 1.902 34 A HA -0.174 4.374 4.320 0.379 0.000 0.217 34 A C 2.186 179.729 177.584 -0.069 0.000 1.181 34 A CA 1.535 53.559 52.037 -0.021 0.000 0.623 34 A CB -1.161 17.841 19.000 0.003 0.000 0.818 34 A HN 0.409 nan 8.150 nan 0.000 0.443 35 L N 0.296 121.454 121.223 -0.108 0.000 2.042 35 L HA -0.144 4.423 4.340 0.379 0.000 0.210 35 L C 2.204 178.999 176.870 -0.125 0.000 1.076 35 L CA 2.077 56.861 54.840 -0.093 0.000 0.749 35 L CB -0.301 41.713 42.059 -0.075 0.000 0.893 35 L HN 0.622 nan 8.230 nan 0.000 0.432 36 I N -2.737 117.674 120.570 -0.266 0.000 3.684 36 I HA 0.361 4.758 4.170 0.379 0.000 0.304 36 I C 1.074 177.116 176.117 -0.126 0.000 1.278 36 I CA 0.209 61.375 61.300 -0.223 0.000 1.272 36 I CB -1.112 36.644 38.000 -0.407 0.000 1.029 36 I HN 0.267 nan 8.210 nan 0.000 0.458 40 L N 2.470 123.548 121.223 -0.241 0.000 2.485 40 L HA 0.170 4.738 4.340 0.379 0.000 0.275 40 L C -1.904 174.736 176.870 -0.383 0.000 1.207 40 L CA -1.328 53.208 54.840 -0.507 0.000 0.855 40 L CB -0.268 41.617 42.059 -0.290 0.000 1.114 40 L HN 0.143 nan 8.230 nan 0.000 0.485 41 P HA 0.064 nan 4.420 nan 0.000 0.268 41 P C -0.363 176.945 177.300 0.015 0.000 1.205 41 P CA -0.401 62.573 63.100 -0.210 0.000 0.771 41 P CB 0.402 31.974 31.700 -0.213 0.000 0.858 42 T N -0.048 114.526 114.554 0.033 0.000 2.828 42 T HA 0.099 4.676 4.350 0.379 0.000 0.290 42 T C 1.123 175.832 174.700 0.015 0.000 1.019 42 T CA -0.670 61.467 62.100 0.062 0.000 1.031 42 T CB 0.366 69.228 68.868 -0.011 0.000 1.001 42 T HN 0.146 nan 8.240 nan 0.000 0.531 43 L N 0.829 121.900 121.223 -0.254 0.000 2.083 43 L HA 0.026 4.593 4.340 0.379 0.000 0.209 43 L C 2.358 179.137 176.870 -0.151 0.000 1.083 43 L CA 1.779 56.381 54.840 -0.397 0.000 0.752 43 L CB -1.267 40.454 42.059 -0.564 0.000 0.899 43 L HN 0.816 nan 8.230 nan 0.000 0.433 44 E N -0.395 119.742 120.200 -0.105 0.000 2.077 44 E HA -0.196 4.381 4.350 0.379 0.000 0.193 44 E C 1.890 178.469 176.600 -0.034 0.000 0.989 44 E CA 1.373 57.736 56.400 -0.061 0.000 0.800 44 E CB -0.314 29.355 29.700 -0.051 0.000 0.746 44 E HN 0.473 nan 8.360 nan 0.000 0.452 45 D N 0.106 120.493 120.400 -0.021 0.000 2.104 45 D HA -0.142 4.726 4.640 0.379 0.000 0.194 45 D C 2.021 178.332 176.300 0.018 0.000 0.994 45 D CA 1.032 55.030 54.000 -0.004 0.000 0.830 45 D CB -0.330 40.467 40.800 -0.006 0.000 0.959 45 D HN 0.042 nan 8.370 nan 0.000 0.452 46 V N 0.689 120.628 119.914 0.042 0.000 2.358 46 V HA -0.195 4.152 4.120 0.379 0.000 0.246 46 V C 2.677 178.786 176.094 0.025 0.000 1.047 46 V CA 0.934 63.280 62.300 0.077 0.000 1.035 46 V CB -0.407 31.490 31.823 0.123 0.000 0.658 46 V HN 0.048 nan 8.190 nan 0.000 0.452 47 V N 0.150 120.060 119.914 -0.006 0.000 2.255 47 V HA -0.324 4.023 4.120 0.379 0.000 0.247 47 V C 2.575 178.668 176.094 -0.002 0.000 1.051 47 V CA 2.616 64.908 62.300 -0.013 0.000 1.018 47 V CB -0.799 31.006 31.823 -0.030 0.000 0.641 47 V HN 0.519 nan 8.190 nan 0.000 0.445 48 R N -0.022 120.477 120.500 -0.002 0.000 2.083 48 R HA -0.215 4.352 4.340 0.379 0.000 0.237 48 R C 2.050 178.357 176.300 0.013 0.000 1.137 48 R CA 2.254 58.355 56.100 0.002 0.000 0.951 48 R CB -0.412 29.887 30.300 -0.002 0.000 0.851 48 R HN 0.519 nan 8.270 nan 0.000 0.434 49 D N 0.465 120.879 120.400 0.022 0.000 2.117 49 D HA -0.142 4.726 4.640 0.379 0.000 0.197 49 D C 1.974 178.299 176.300 0.043 0.000 0.987 49 D CA 1.077 55.099 54.000 0.037 0.000 0.829 49 D CB -0.126 40.706 40.800 0.054 0.000 0.961 49 D HN 0.296 nan 8.370 nan 0.000 0.460 50 L N 0.423 121.667 121.223 0.035 0.000 2.141 50 L HA -0.162 4.405 4.340 0.379 0.000 0.209 50 L C 2.447 179.331 176.870 0.022 0.000 1.094 50 L CA 0.951 55.810 54.840 0.032 0.000 0.763 50 L CB -0.314 41.756 42.059 0.018 0.000 0.908 50 L HN 0.014 nan 8.230 nan 0.000 0.437 51 Q N -0.717 119.093 119.800 0.015 0.000 2.119 51 Q HA -0.157 4.410 4.340 0.379 0.000 0.201 51 Q C 2.196 178.204 176.000 0.014 0.000 0.972 51 Q CA 1.922 57.731 55.803 0.011 0.000 0.847 51 Q CB -0.199 28.543 28.738 0.006 0.000 0.903 51 Q HN 0.456 nan 8.270 nan 0.000 0.433 52 T N 1.946 116.510 114.554 0.017 0.000 2.708 52 T HA -0.142 4.435 4.350 0.379 0.000 0.266 52 T C 1.827 176.539 174.700 0.021 0.000 1.037 52 T CA 1.514 63.625 62.100 0.018 0.000 1.146 52 T CB -0.239 68.641 68.868 0.019 0.000 0.865 52 T HN 0.317 nan 8.240 nan 0.000 0.435 53 L N 1.024 122.264 121.223 0.028 0.000 2.217 53 L HA 0.249 4.816 4.340 0.379 0.000 0.211 53 L C 2.199 179.078 176.870 0.014 0.000 1.107 53 L CA 1.570 56.426 54.840 0.026 0.000 0.783 53 L CB -0.962 41.121 42.059 0.040 0.000 0.919 53 L HN 0.169 nan 8.230 nan 0.000 0.442 54 E N 0.793 121.001 120.200 0.013 0.000 2.097 54 E HA -0.219 4.359 4.350 0.379 0.000 0.196 54 E C 1.880 178.486 176.600 0.009 0.000 1.000 54 E CA 2.243 58.647 56.400 0.008 0.000 0.804 54 E CB -0.078 29.627 29.700 0.008 0.000 0.740 54 E HN 0.589 nan 8.360 nan 0.000 0.454 55 V N -1.339 118.583 119.914 0.012 0.000 3.649 55 V HA 0.099 4.446 4.120 0.379 0.000 0.275 55 V C 0.286 176.391 176.094 0.018 0.000 1.281 55 V CA 0.348 62.657 62.300 0.014 0.000 1.143 55 V CB 0.145 31.976 31.823 0.013 0.000 0.892 55 V HN 0.044 nan 8.190 nan 0.000 0.441 56 D N 2.160 122.571 120.400 0.019 0.000 2.396 56 D HA 0.351 5.218 4.640 0.379 0.000 0.225 56 D C -1.361 174.955 176.300 0.027 0.000 1.121 56 D CA -2.338 51.677 54.000 0.025 0.000 0.853 56 D CB 2.038 42.855 40.800 0.028 0.000 1.043 56 D HN 0.189 nan 8.370 nan 0.000 0.500 57 P HA -0.049 nan 4.420 nan 0.000 0.225 57 P C 0.804 178.132 177.300 0.047 0.000 1.148 57 P CA 0.557 63.678 63.100 0.035 0.000 0.779 57 P CB 0.426 32.147 31.700 0.035 0.000 0.780 58 R N -1.120 119.413 120.500 0.056 0.000 2.334 58 R HA 0.165 4.733 4.340 0.379 0.000 0.216 58 R C 0.687 177.037 176.300 0.084 0.000 0.905 58 R CA -0.301 55.846 56.100 0.078 0.000 1.064 58 R CB 0.302 30.654 30.300 0.088 0.000 1.046 58 R HN 0.098 nan 8.270 nan 0.000 0.508 59 R N 1.664 122.196 120.500 0.052 0.000 2.438 59 R HA 0.198 4.765 4.340 0.379 0.000 0.287 59 R C 0.041 176.341 176.300 -0.000 0.000 1.077 59 R CA -0.071 56.048 56.100 0.032 0.000 1.034 59 R CB 0.785 31.089 30.300 0.008 0.000 0.993 59 R HN -0.131 nan 8.270 nan 0.000 0.459 60 R N 1.416 121.909 120.500 -0.010 0.000 2.407 60 R HA 0.439 5.007 4.340 0.379 0.000 0.298 60 R C -0.975 175.109 176.300 -0.361 0.000 1.166 60 R CA -0.556 55.482 56.100 -0.102 0.000 1.006 60 R CB 1.764 32.237 30.300 0.288 0.000 1.145 60 R HN 0.653 nan 8.270 nan 0.000 0.538 61 A N 3.251 125.679 122.820 -0.652 0.000 2.386 61 A HA 0.898 5.446 4.320 0.379 0.000 0.311 61 A C -1.183 175.892 177.584 -0.848 0.000 1.068 61 A CA -0.540 51.145 52.037 -0.588 0.000 0.743 61 A CB 1.102 19.980 19.000 -0.203 0.000 1.258 61 A HN 0.459 nan 8.150 nan 0.000 0.429 62 F N 1.036 120.865 119.950 -0.201 0.000 2.569 62 F HA 0.461 5.206 4.527 0.363 0.000 0.312 62 F C -0.114 175.684 175.800 -0.003 0.000 1.109 62 F CA -0.544 57.423 58.000 -0.055 0.000 0.919 62 F CB 1.873 40.832 39.000 -0.068 0.000 1.211 62 F HN 0.420 nan 8.300 nan 0.000 0.446 63 L N 3.833 125.214 121.223 0.263 0.000 2.380 63 L HA 0.339 4.906 4.340 0.379 0.000 0.273 63 L C -0.562 176.319 176.870 0.019 0.000 1.138 63 L CA -0.415 54.477 54.840 0.087 0.000 0.832 63 L CB 0.752 42.780 42.059 -0.053 0.000 1.124 63 L HN 0.495 nan 8.230 nan 0.000 0.454 64 L N 4.117 125.244 121.223 -0.159 0.000 2.272 64 L HA 0.418 4.986 4.340 0.379 0.000 0.289 64 L C -0.814 175.898 176.870 -0.263 0.000 1.032 64 L CA -0.200 54.571 54.840 -0.115 0.000 0.810 64 L CB 0.740 42.742 42.059 -0.095 0.000 1.205 64 L HN 0.355 nan 8.230 nan 0.000 0.422 65 F N 3.450 123.390 119.950 -0.017 0.000 2.495 65 F HA 0.509 5.263 4.527 0.378 0.000 0.327 65 F C -0.094 175.681 175.800 -0.041 0.000 1.103 65 F CA -0.497 57.484 58.000 -0.031 0.000 0.949 65 F CB 1.931 40.926 39.000 -0.008 0.000 1.142 65 F HN 0.228 nan 8.300 nan 0.000 0.457 66 L N 3.786 125.090 121.223 0.135 0.000 2.301 66 L HA 0.516 5.083 4.340 0.379 0.000 0.278 66 L C 0.738 177.675 176.870 0.112 0.000 1.022 66 L CA -0.248 54.644 54.840 0.087 0.000 0.854 66 L CB 0.617 42.688 42.059 0.020 0.000 1.226 66 L HN 0.942 nan 8.230 nan 0.000 0.429 67 G N 2.624 111.481 108.800 0.096 0.000 2.596 67 G HA2 -0.334 3.854 3.960 0.379 0.000 0.304 67 G HA3 -0.334 3.854 3.960 0.379 0.000 0.304 67 G C 0.626 175.562 174.900 0.060 0.000 1.189 67 G CA 0.062 45.194 45.100 0.054 0.000 0.986 67 G HN 0.532 nan 8.290 nan 0.000 0.548 68 Q N 1.113 120.951 119.800 0.064 0.000 2.360 68 Q HA 0.234 4.802 4.340 0.379 0.000 0.202 68 Q C 0.824 176.994 176.000 0.283 0.000 0.915 68 Q CA 0.790 56.640 55.803 0.077 0.000 0.943 68 Q CB 0.710 29.465 28.738 0.029 0.000 1.064 68 Q HN 0.602 nan 8.270 nan 0.000 0.511 69 E N 2.513 122.878 120.200 0.274 0.000 2.146 69 E HA 0.197 4.774 4.350 0.379 0.000 0.282 69 E C -2.498 174.140 176.600 0.064 0.000 0.989 69 E CA -2.664 53.834 56.400 0.162 0.000 0.799 69 E CB 1.181 30.907 29.700 0.044 0.000 1.088 69 E HN -0.111 nan 8.360 nan 0.000 0.397 70 P HA 0.021 nan 4.420 nan 0.000 0.282 70 P C 0.117 177.187 177.300 -0.382 0.000 1.274 70 P CA -0.133 62.594 63.100 -0.622 0.000 0.770 70 P CB 0.985 32.345 31.700 -0.566 0.000 0.867 71 V N 0.696 120.373 119.914 -0.395 0.000 3.330 71 V HA 0.699 5.046 4.120 0.379 0.000 0.309 71 V C 0.395 176.356 176.094 -0.222 0.000 1.481 71 V CA 0.396 62.490 62.300 -0.343 0.000 1.068 71 V CB 0.125 31.640 31.823 -0.515 0.000 0.935 71 V HN 0.677 nan 8.190 nan 0.000 0.453 72 G N -0.569 108.105 108.800 -0.210 0.000 2.321 72 G HA2 0.474 4.661 3.960 0.379 0.000 0.296 72 G HA3 0.474 4.661 3.960 0.379 0.000 0.296 72 G C -2.380 172.501 174.900 -0.032 0.000 1.287 72 G CA -0.232 44.804 45.100 -0.106 0.000 0.846 72 G HN 0.584 nan 8.290 nan 0.000 0.508 73 Y N -0.663 119.557 120.300 -0.134 0.000 2.482 73 Y HA 0.754 5.542 4.550 0.396 0.000 0.334 73 Y C -1.687 174.192 175.900 -0.034 0.000 1.091 73 Y CA -1.046 57.002 58.100 -0.088 0.000 1.027 73 Y CB 1.951 40.352 38.460 -0.099 0.000 1.306 73 Y HN 0.781 nan 8.280 nan 0.000 0.446 74 L N 6.047 126.909 121.223 -0.603 0.000 2.410 74 L HA 0.623 5.190 4.340 0.379 0.000 0.270 74 L C -1.997 174.470 176.870 -0.672 0.000 0.983 74 L CA -0.370 54.186 54.840 -0.473 0.000 0.822 74 L CB 1.620 43.526 42.059 -0.255 0.000 1.285 74 L HN 0.743 nan 8.230 nan 0.000 0.409 75 D N 4.104 124.203 120.400 -0.503 0.000 2.788 75 D HA 0.736 5.603 4.640 0.379 0.000 0.247 75 D C -1.438 174.751 176.300 -0.184 0.000 1.236 75 D CA 0.019 53.807 54.000 -0.354 0.000 0.898 75 D CB 2.288 42.968 40.800 -0.200 0.000 1.401 75 D HN 0.740 nan 8.370 nan 0.000 0.549 76 A N 2.819 125.556 122.820 -0.139 0.000 2.527 76 A HA 0.764 5.311 4.320 0.379 0.000 0.293 76 A C -1.149 176.495 177.584 0.100 0.000 1.117 76 A CA -0.755 51.289 52.037 0.011 0.000 0.723 76 A CB 1.921 20.936 19.000 0.025 0.000 1.313 76 A HN 0.285 nan 8.150 nan 0.000 0.411 77 K N 1.282 121.786 120.400 0.172 0.000 2.502 77 K HA 0.615 5.163 4.320 0.379 0.000 0.254 77 K C -1.400 175.344 176.600 0.240 0.000 0.947 77 K CA -0.318 56.073 56.287 0.173 0.000 0.834 77 K CB 0.606 33.186 32.500 0.133 0.000 1.112 77 K HN 0.607 nan 8.250 nan 0.000 0.427 78 L N 2.961 124.313 121.223 0.215 0.000 2.397 78 L HA 0.378 4.945 4.340 0.379 0.000 0.271 78 L C 1.226 178.204 176.870 0.179 0.000 1.148 78 L CA 0.470 55.430 54.840 0.200 0.000 0.825 78 L CB 0.862 43.020 42.059 0.165 0.000 1.117 78 L HN 1.006 nan 8.230 nan 0.000 0.456 79 G N 1.599 110.497 108.800 0.164 0.000 2.141 79 G HA2 -0.324 3.864 3.960 0.379 0.000 0.242 79 G HA3 -0.324 3.864 3.960 0.379 0.000 0.242 79 G C -0.541 174.449 174.900 0.150 0.000 0.982 79 G CA -0.166 45.011 45.100 0.128 0.000 0.662 79 G HN 0.594 nan 8.290 nan 0.000 0.527 80 Y N 0.566 120.908 120.300 0.069 0.000 2.406 80 Y HA 0.589 5.356 4.550 0.362 0.000 0.340 80 Y C -2.004 173.898 175.900 0.004 0.000 0.975 80 Y CA -1.915 56.204 58.100 0.032 0.000 1.056 80 Y CB 2.422 40.924 38.460 0.069 0.000 1.210 80 Y HN -0.053 nan 8.280 nan 0.000 0.448 81 P HA -0.001 nan 4.420 nan 0.000 0.227 81 P C -0.661 176.284 177.300 -0.591 0.000 1.161 81 P CA 1.181 63.540 63.100 -1.234 0.000 0.788 81 P CB 0.836 31.854 31.700 -1.136 0.000 0.822 82 E N -1.176 118.848 120.200 -0.292 0.000 2.263 82 E HA 0.442 5.019 4.350 0.379 0.000 0.264 82 E C 0.859 177.437 176.600 -0.037 0.000 0.923 82 E CA -0.755 55.562 56.400 -0.139 0.000 0.802 82 E CB 1.688 31.331 29.700 -0.095 0.000 1.228 82 E HN -0.219 nan 8.360 nan 0.000 0.417 83 A N 1.686 124.497 122.820 -0.016 0.000 1.958 83 A HA -0.263 4.285 4.320 0.379 0.000 0.221 83 A C 1.553 179.158 177.584 0.036 0.000 1.178 83 A CA 2.016 54.064 52.037 0.019 0.000 0.642 83 A CB -0.414 18.593 19.000 0.011 0.000 0.816 83 A HN 0.559 nan 8.150 nan 0.000 0.453 84 E N 0.256 120.475 120.200 0.030 0.000 2.478 84 E HA 0.081 4.659 4.350 0.379 0.000 0.194 84 E C -0.162 176.478 176.600 0.067 0.000 1.045 84 E CA 0.470 56.894 56.400 0.040 0.000 0.868 84 E CB 0.111 29.828 29.700 0.027 0.000 0.885 84 E HN 0.621 nan 8.360 nan 0.000 0.505 85 D N -0.399 120.058 120.400 0.095 0.000 2.569 85 D HA 0.652 5.520 4.640 0.379 0.000 0.266 85 D C -0.350 176.068 176.300 0.197 0.000 1.164 85 D CA -0.713 53.385 54.000 0.164 0.000 1.071 85 D CB 1.230 42.183 40.800 0.254 0.000 1.183 85 D HN 0.021 nan 8.370 nan 0.000 0.613 86 A N -0.639 122.351 122.820 0.283 0.000 2.556 86 A HA 0.715 5.263 4.320 0.379 0.000 0.294 86 A C -1.075 176.770 177.584 0.435 0.000 1.091 86 A CA -0.518 51.714 52.037 0.325 0.000 0.704 86 A CB 1.837 21.018 19.000 0.302 0.000 1.300 86 A HN 0.329 nan 8.150 nan 0.000 0.406 87 T N 1.190 115.998 114.554 0.423 0.000 2.921 87 T HA 0.471 5.048 4.350 0.379 0.000 0.297 87 T C -1.199 173.688 174.700 0.311 0.000 1.013 87 T CA -0.276 62.091 62.100 0.444 0.000 0.990 87 T CB 1.187 70.367 68.868 0.520 0.000 1.023 87 T HN 0.758 nan 8.240 nan 0.000 0.447 88 L N 3.921 125.295 121.223 0.251 0.000 2.278 88 L HA 0.469 5.036 4.340 0.379 0.000 0.287 88 L C 1.269 178.150 176.870 0.018 0.000 1.072 88 L CA 0.403 55.310 54.840 0.111 0.000 0.819 88 L CB 0.909 43.031 42.059 0.105 0.000 1.176 88 L HN 0.761 nan 8.230 nan 0.000 0.435 89 S N 4.625 120.344 115.700 0.032 0.000 2.492 89 S HA 0.288 4.986 4.470 0.379 0.000 0.218 89 S C 0.082 174.746 174.600 0.107 0.000 1.016 89 S CA -0.168 58.078 58.200 0.076 0.000 0.916 89 S CB 0.134 63.392 63.200 0.098 0.000 0.791 89 S HN 0.455 nan 8.310 nan 0.000 0.513 90 L N 0.917 122.161 121.223 0.035 0.000 2.588 90 L HA 0.687 5.254 4.340 0.379 0.000 0.263 90 L C -2.083 174.768 176.870 -0.032 0.000 0.935 90 L CA -0.728 54.131 54.840 0.032 0.000 0.891 90 L CB 2.109 44.230 42.059 0.102 0.000 1.318 90 L HN 0.273 nan 8.230 nan 0.000 0.409 91 L N 5.835 127.046 121.223 -0.020 0.000 2.372 91 L HA 0.795 5.362 4.340 0.379 0.000 0.274 91 L C -1.991 174.782 176.870 -0.162 0.000 0.988 91 L CA -0.423 54.377 54.840 -0.067 0.000 0.833 91 L CB 1.575 43.640 42.059 0.010 0.000 1.236 91 L HN 0.655 nan 8.230 nan 0.000 0.410 92 L N 6.377 127.522 121.223 -0.131 0.000 2.381 92 L HA 0.668 5.236 4.340 0.379 0.000 0.274 92 L C -1.399 175.398 176.870 -0.121 0.000 0.988 92 L CA -0.322 54.413 54.840 -0.174 0.000 0.824 92 L CB 1.685 43.690 42.059 -0.090 0.000 1.263 92 L HN 0.420 nan 8.230 nan 0.000 0.410 93 I N 4.500 124.976 120.570 -0.157 0.000 2.377 93 I HA 0.415 4.812 4.170 0.379 0.000 0.293 93 I C 0.659 176.743 176.117 -0.054 0.000 0.987 93 I CA -0.551 60.686 61.300 -0.105 0.000 1.185 93 I CB 1.320 39.248 38.000 -0.120 0.000 1.341 93 I HN 0.696 nan 8.210 nan 0.000 0.455 94 R N 3.366 123.854 120.500 -0.019 0.000 2.638 94 R HA -0.087 4.480 4.340 0.379 0.000 0.268 94 R C 1.268 177.606 176.300 0.065 0.000 1.006 94 R CA 0.369 56.489 56.100 0.033 0.000 1.088 94 R CB 0.602 30.924 30.300 0.037 0.000 0.950 94 R HN 0.662 nan 8.270 nan 0.000 0.419 95 E N 1.507 121.738 120.200 0.052 0.000 2.110 95 E HA -0.216 4.362 4.350 0.379 0.000 0.193 95 E C 0.845 177.454 176.600 0.016 0.000 0.988 95 E CA 1.654 58.069 56.400 0.026 0.000 0.804 95 E CB 0.141 29.857 29.700 0.026 0.000 0.745 95 E HN 0.697 nan 8.360 nan 0.000 0.458 96 D N -1.215 119.200 120.400 0.026 0.000 2.371 96 D HA -0.149 4.718 4.640 0.379 0.000 0.221 96 D C 0.609 176.800 176.300 -0.182 0.000 0.986 96 D CA 0.959 54.923 54.000 -0.059 0.000 0.899 96 D CB -0.340 40.413 40.800 -0.079 0.000 0.902 96 D HN 0.341 nan 8.370 nan 0.000 0.530 97 H N -0.949 118.110 119.070 -0.018 0.000 2.674 97 H HA 0.304 5.088 4.556 0.379 0.000 0.274 97 H C 0.111 175.421 175.328 -0.031 0.000 1.121 97 H CA -0.429 55.611 56.048 -0.014 0.000 1.132 97 H CB 0.368 30.119 29.762 -0.017 0.000 1.606 97 H HN 0.069 nan 8.280 nan 0.000 0.558 98 Q N -0.226 119.591 119.800 0.028 0.000 2.417 98 Q HA 0.301 4.868 4.340 0.379 0.000 0.241 98 Q C 0.858 176.843 176.000 -0.024 0.000 1.008 98 Q CA 0.559 56.348 55.803 -0.023 0.000 0.901 98 Q CB 0.846 29.552 28.738 -0.053 0.000 1.259 98 Q HN 0.576 nan 8.270 nan 0.000 0.489 99 G N 1.120 109.897 108.800 -0.039 0.000 2.160 99 G HA2 -0.317 3.871 3.960 0.379 0.000 0.251 99 G HA3 -0.317 3.871 3.960 0.379 0.000 0.251 99 G C 0.310 175.206 174.900 -0.008 0.000 1.008 99 G CA 0.403 45.489 45.100 -0.023 0.000 0.724 99 G HN 0.648 nan 8.290 nan 0.000 0.514 100 R N -0.642 119.860 120.500 0.003 0.000 2.565 100 R HA 0.446 5.013 4.340 0.379 0.000 0.347 100 R C 1.711 178.021 176.300 0.017 0.000 1.010 100 R CA 0.291 56.398 56.100 0.012 0.000 1.126 100 R CB 0.706 31.029 30.300 0.037 0.000 1.331 100 R HN 1.216 nan 8.270 nan 0.000 0.552 101 G N 1.395 110.206 108.800 0.020 0.000 2.159 101 G HA2 -0.293 3.895 3.960 0.379 0.000 0.256 101 G HA3 -0.293 3.895 3.960 0.379 0.000 0.256 101 G C 0.770 175.692 174.900 0.036 0.000 0.977 101 G CA 0.144 45.265 45.100 0.035 0.000 0.652 101 G HN 0.265 nan 8.290 nan 0.000 0.531 102 L N 0.377 121.611 121.223 0.018 0.000 2.141 102 L HA 0.125 4.692 4.340 0.379 0.000 0.209 102 L C 3.034 179.898 176.870 -0.010 0.000 1.094 102 L CA 1.483 56.327 54.840 0.007 0.000 0.763 102 L CB -0.655 41.405 42.059 0.002 0.000 0.908 102 L HN 0.330 nan 8.230 nan 0.000 0.437 103 G N 0.071 108.842 108.800 -0.048 0.000 2.421 103 G HA2 -0.284 3.904 3.960 0.379 0.000 0.216 103 G HA3 -0.284 3.904 3.960 0.379 0.000 0.216 103 G C 1.741 176.735 174.900 0.156 0.000 1.171 103 G CA 0.697 45.740 45.100 -0.095 0.000 0.775 103 G HN 0.265 nan 8.290 nan 0.000 0.543 104 R N 0.061 120.702 120.500 0.235 0.000 2.081 104 R HA -0.061 4.506 4.340 0.379 0.000 0.235 104 R C 2.554 178.920 176.300 0.110 0.000 1.131 104 R CA 1.775 57.992 56.100 0.195 0.000 0.960 104 R CB -0.381 29.988 30.300 0.116 0.000 0.856 104 R HN 0.493 nan 8.270 nan 0.000 0.436 105 Q N -0.253 119.592 119.800 0.074 0.000 2.084 105 Q HA -0.154 4.413 4.340 0.379 0.000 0.202 105 Q C 1.907 177.937 176.000 0.050 0.000 0.978 105 Q CA 1.706 57.539 55.803 0.049 0.000 0.844 105 Q CB -0.110 28.648 28.738 0.033 0.000 0.898 105 Q HN 0.489 nan 8.270 nan 0.000 0.426 106 A N 0.534 123.381 122.820 0.045 0.000 1.902 106 A HA -0.168 4.380 4.320 0.379 0.000 0.217 106 A C 1.940 179.581 177.584 0.094 0.000 1.181 106 A CA 1.144 53.197 52.037 0.026 0.000 0.623 106 A CB -0.642 18.349 19.000 -0.015 0.000 0.818 106 A HN 0.451 nan 8.150 nan 0.000 0.443 107 L N -0.318 120.995 121.223 0.149 0.000 2.056 107 L HA -0.101 4.466 4.340 0.379 0.000 0.207 107 L C 2.164 179.165 176.870 0.219 0.000 1.078 107 L CA 2.048 57.037 54.840 0.248 0.000 0.749 107 L CB -0.548 41.676 42.059 0.276 0.000 0.901 107 L HN 0.319 nan 8.230 nan 0.000 0.433 108 E N -0.605 119.674 120.200 0.133 0.000 2.107 108 E HA -0.101 4.476 4.350 0.379 0.000 0.191 108 E C 2.334 178.965 176.600 0.052 0.000 0.982 108 E CA 0.507 56.956 56.400 0.081 0.000 0.809 108 E CB -0.268 29.462 29.700 0.050 0.000 0.756 108 E HN 0.353 nan 8.360 nan 0.000 0.459 109 R N 0.128 120.659 120.500 0.052 0.000 2.081 109 R HA -0.099 4.468 4.340 0.379 0.000 0.235 109 R C 2.256 178.568 176.300 0.021 0.000 1.131 109 R CA 0.800 56.910 56.100 0.017 0.000 0.960 109 R CB -0.844 29.452 30.300 -0.006 0.000 0.856 109 R HN 0.235 nan 8.270 nan 0.000 0.436 110 F N 1.164 121.062 119.950 -0.086 0.000 2.128 110 F HA -0.020 4.657 4.527 0.250 0.000 0.295 110 F C 2.163 177.962 175.800 -0.001 0.000 1.100 110 F CA 1.151 59.095 58.000 -0.094 0.000 1.260 110 F CB -0.519 38.437 39.000 -0.073 0.000 1.009 110 F HN -0.003 nan 8.300 nan 0.000 0.476 111 A N 0.614 123.335 122.820 -0.164 0.000 1.972 111 A HA 0.005 4.552 4.320 0.379 0.000 0.219 111 A C 2.406 179.876 177.584 -0.190 0.000 1.169 111 A CA 1.495 53.390 52.037 -0.236 0.000 0.635 111 A CB -1.553 17.428 19.000 -0.032 0.000 0.810 111 A HN 0.517 nan 8.150 nan 0.000 0.446 112 A N -0.482 122.270 122.820 -0.114 0.000 1.986 112 A HA 0.051 4.599 4.320 0.379 0.000 0.220 112 A C 2.181 179.707 177.584 -0.097 0.000 1.171 112 A CA 1.810 53.798 52.037 -0.082 0.000 0.640 112 A CB -1.080 17.893 19.000 -0.045 0.000 0.811 112 A HN 0.804 nan 8.150 nan 0.000 0.451 113 G N -1.263 107.452 108.800 -0.141 0.000 2.985 113 G HA2 0.286 4.473 3.960 0.379 0.000 0.209 113 G HA3 0.286 4.473 3.960 0.379 0.000 0.209 113 G C 0.878 175.702 174.900 -0.127 0.000 1.165 113 G CA 0.123 45.159 45.100 -0.108 0.000 0.776 113 G HN 0.427 nan 8.290 nan 0.000 0.541 114 L N 0.901 122.013 121.223 -0.185 0.000 2.791 114 L HA 0.200 4.768 4.340 0.379 0.000 0.239 114 L C 0.209 177.030 176.870 -0.082 0.000 1.203 114 L CA -0.604 54.144 54.840 -0.155 0.000 1.002 114 L CB 0.102 42.018 42.059 -0.239 0.000 1.295 114 L HN 0.001 nan 8.230 nan 0.000 0.504 115 D N 1.080 121.443 120.400 -0.060 0.000 2.531 115 D HA 0.208 5.075 4.640 0.379 0.000 0.239 115 D C 1.270 177.557 176.300 -0.021 0.000 1.144 115 D CA 1.737 55.715 54.000 -0.037 0.000 0.869 115 D CB 0.893 41.676 40.800 -0.028 0.000 1.160 115 D HN 0.370 nan 8.370 nan 0.000 0.484 116 G N 1.931 110.722 108.800 -0.016 0.000 2.218 116 G HA2 -0.192 3.995 3.960 0.379 0.000 0.216 116 G HA3 -0.192 3.995 3.960 0.379 0.000 0.216 116 G C 0.163 175.064 174.900 0.003 0.000 0.994 116 G CA 0.082 45.180 45.100 -0.004 0.000 0.637 116 G HN 0.623 nan 8.290 nan 0.000 0.505 117 V N 1.487 121.399 119.914 -0.003 0.000 2.567 117 V HA 0.570 4.917 4.120 0.379 0.000 0.289 117 V C 1.546 177.640 176.094 0.001 0.000 1.049 117 V CA 0.307 62.613 62.300 0.010 0.000 0.969 117 V CB 1.591 33.420 31.823 0.011 0.000 0.995 117 V HN 0.423 nan 8.190 nan 0.000 0.471 118 R N 3.067 123.576 120.500 0.016 0.000 2.055 118 R HA 0.228 4.795 4.340 0.379 0.000 0.221 118 R C 0.336 176.627 176.300 -0.015 0.000 1.154 118 R CA 0.535 56.637 56.100 0.002 0.000 0.975 118 R CB 0.360 30.669 30.300 0.015 0.000 0.869 118 R HN 0.713 nan 8.270 nan 0.000 0.437 119 R N 0.084 120.590 120.500 0.009 0.000 2.795 119 R HA 0.390 4.957 4.340 0.379 0.000 0.275 119 R C -1.673 174.642 176.300 0.025 0.000 0.981 119 R CA -0.950 55.117 56.100 -0.055 0.000 0.917 119 R CB 1.976 32.188 30.300 -0.147 0.000 1.202 119 R HN 0.025 nan 8.270 nan 0.000 0.469 120 L N 2.365 123.570 121.223 -0.030 0.000 2.319 120 L HA 0.445 5.012 4.340 0.379 0.000 0.281 120 L C -1.516 175.484 176.870 0.218 0.000 1.005 120 L CA -0.470 54.472 54.840 0.170 0.000 0.828 120 L CB 0.681 42.855 42.059 0.192 0.000 1.227 120 L HN 0.505 nan 8.230 nan 0.000 0.415 121 Y N 3.262 123.769 120.300 0.344 0.000 2.432 121 Y HA 0.770 5.536 4.550 0.360 0.000 0.322 121 Y C 0.449 176.553 175.900 0.340 0.000 1.246 121 Y CA -0.129 58.213 58.100 0.403 0.000 1.268 121 Y CB 1.822 40.555 38.460 0.455 0.000 1.276 121 Y HN 0.711 nan 8.280 nan 0.000 0.499 122 A N 1.390 124.406 122.820 0.326 0.000 2.398 122 A HA 0.630 5.177 4.320 0.379 0.000 0.301 122 A C -1.857 175.536 177.584 -0.318 0.000 1.041 122 A CA -0.685 51.212 52.037 -0.233 0.000 0.711 122 A CB 1.437 19.836 19.000 -1.001 0.000 1.240 122 A HN 0.540 nan 8.150 nan 0.000 0.420 123 V N 3.901 123.472 119.914 -0.572 0.000 2.409 123 V HA 0.639 4.986 4.120 0.379 0.000 0.291 123 V C -0.895 174.766 176.094 -0.722 0.000 1.020 123 V CA -0.353 61.369 62.300 -0.963 0.000 0.848 123 V CB 1.459 32.342 31.823 -1.567 0.000 0.990 123 V HN 0.751 nan 8.190 nan 0.000 0.430 124 V N 7.876 127.458 119.914 -0.553 0.000 2.435 124 V HA 0.489 4.836 4.120 0.379 0.000 0.290 124 V C -0.858 175.021 176.094 -0.358 0.000 1.030 124 V CA -0.576 61.558 62.300 -0.277 0.000 0.881 124 V CB 1.532 33.341 31.823 -0.023 0.000 0.983 124 V HN 0.828 nan 8.190 nan 0.000 0.445 125 Y N 2.721 123.005 120.300 -0.027 0.000 2.328 125 Y HA 0.664 5.439 4.550 0.375 0.000 0.337 125 Y C 0.958 176.860 175.900 0.002 0.000 1.008 125 Y CA 0.711 58.798 58.100 -0.022 0.000 1.129 125 Y CB 1.539 39.983 38.460 -0.025 0.000 1.185 125 Y HN 1.020 nan 8.280 nan 0.000 0.476 126 G N 1.414 110.296 108.800 0.137 0.000 2.750 126 G HA2 -0.340 3.847 3.960 0.379 0.000 0.228 126 G HA3 -0.340 3.847 3.960 0.379 0.000 0.228 126 G C -0.771 174.203 174.900 0.124 0.000 1.367 126 G CA -0.499 44.671 45.100 0.117 0.000 0.871 126 G HN 0.966 nan 8.290 nan 0.000 0.560 127 H N 1.187 120.282 119.070 0.042 0.000 3.198 127 H HA 0.446 5.231 4.556 0.381 0.000 0.255 127 H C 0.612 175.968 175.328 0.047 0.000 1.729 127 H CA 0.448 56.522 56.048 0.044 0.000 1.495 127 H CB -0.286 29.494 29.762 0.029 0.000 1.807 127 H HN 0.482 nan 8.280 nan 0.000 0.554 128 N N 5.458 124.082 118.700 -0.128 0.000 2.886 128 N HA 0.137 5.105 4.740 0.379 0.000 0.285 128 N C -2.053 173.394 175.510 -0.106 0.000 1.706 128 N CA -2.226 50.774 53.050 -0.083 0.000 0.904 128 N CB 0.900 39.414 38.487 0.045 0.000 1.224 128 N HN 0.388 nan 8.380 nan 0.000 0.488 129 P HA -0.169 nan 4.420 nan 0.000 0.218 129 P C 1.226 178.502 177.300 -0.040 0.000 1.149 129 P CA 0.875 63.903 63.100 -0.120 0.000 0.817 129 P CB 0.583 32.185 31.700 -0.163 0.000 0.785 130 K N 0.767 121.145 120.400 -0.037 0.000 2.063 130 K HA -0.157 4.391 4.320 0.379 0.000 0.208 130 K C 2.095 178.697 176.600 0.005 0.000 1.048 130 K CA 1.761 58.040 56.287 -0.012 0.000 0.928 130 K CB -0.654 31.835 32.500 -0.020 0.000 0.713 130 K HN -0.027 nan 8.250 nan 0.000 0.442 131 A N 1.476 124.306 122.820 0.016 0.000 1.898 131 A HA -0.126 4.421 4.320 0.379 0.000 0.216 131 A C 1.921 179.586 177.584 0.136 0.000 1.181 131 A CA 1.578 53.655 52.037 0.067 0.000 0.620 131 A CB -0.329 18.747 19.000 0.128 0.000 0.819 131 A HN 0.387 nan 8.150 nan 0.000 0.442 132 K N -0.067 120.365 120.400 0.054 0.000 2.057 132 K HA -0.079 4.468 4.320 0.379 0.000 0.207 132 K C 2.292 178.867 176.600 -0.041 0.000 1.049 132 K CA 1.186 57.441 56.287 -0.053 0.000 0.931 132 K CB -0.363 32.170 32.500 0.054 0.000 0.714 132 K HN 0.425 nan 8.250 nan 0.000 0.440 133 A N 1.320 124.146 122.820 0.010 0.000 1.902 133 A HA -0.187 4.360 4.320 0.379 0.000 0.217 133 A C 2.018 179.598 177.584 -0.007 0.000 1.181 133 A CA 1.250 53.293 52.037 0.010 0.000 0.623 133 A CB -0.709 18.302 19.000 0.017 0.000 0.818 133 A HN 0.375 nan 8.150 nan 0.000 0.443 134 F N -0.214 119.636 119.950 -0.166 0.000 2.069 134 F HA -0.174 4.572 4.527 0.366 0.000 0.298 134 F C 1.894 177.503 175.800 -0.317 0.000 1.113 134 F CA 1.884 59.718 58.000 -0.278 0.000 1.214 134 F CB -0.496 38.242 39.000 -0.438 0.000 0.978 134 F HN 0.200 nan 8.300 nan 0.000 0.474 135 F N 0.894 120.692 119.950 -0.254 0.000 2.134 135 F HA -0.211 4.532 4.527 0.360 0.000 0.299 135 F C 2.608 178.289 175.800 -0.200 0.000 1.097 135 F CA 1.643 59.387 58.000 -0.427 0.000 1.264 135 F CB -1.043 37.608 39.000 -0.581 0.000 1.001 135 F HN 0.063 nan 8.300 nan 0.000 0.479 136 Q N -0.076 119.716 119.800 -0.013 0.000 2.084 136 Q HA -0.167 4.400 4.340 0.379 0.000 0.202 136 Q C 2.572 178.579 176.000 0.011 0.000 0.978 136 Q CA 1.486 57.330 55.803 0.068 0.000 0.844 136 Q CB -0.750 28.032 28.738 0.074 0.000 0.898 136 Q HN 0.451 nan 8.270 nan 0.000 0.426 137 A N 1.041 123.806 122.820 -0.092 0.000 2.019 137 A HA -0.163 4.384 4.320 0.379 0.000 0.219 137 A C 1.831 179.331 177.584 -0.139 0.000 1.164 137 A CA 1.095 53.061 52.037 -0.118 0.000 0.644 137 A CB -0.106 18.800 19.000 -0.156 0.000 0.805 137 A HN 0.220 nan 8.150 nan 0.000 0.449 138 Q N -1.421 118.264 119.800 -0.191 0.000 2.403 138 Q HA 0.223 4.790 4.340 0.379 0.000 0.203 138 Q C 1.085 177.124 176.000 0.065 0.000 0.932 138 Q CA 0.746 56.490 55.803 -0.099 0.000 0.945 138 Q CB 0.199 28.828 28.738 -0.183 0.000 1.045 138 Q HN 0.997 nan 8.270 nan 0.000 0.511 139 G N 0.523 109.368 108.800 0.075 0.000 2.163 139 G HA2 -0.229 3.958 3.960 0.379 0.000 0.213 139 G HA3 -0.229 3.958 3.960 0.379 0.000 0.213 139 G C -0.257 174.635 174.900 -0.015 0.000 0.991 139 G CA -0.606 44.498 45.100 0.006 0.000 0.653 139 G HN 0.282 nan 8.290 nan 0.000 0.518 140 F N 2.379 122.358 119.950 0.048 0.000 2.444 140 F HA 0.504 5.172 4.527 0.235 0.000 0.360 140 F C 1.334 177.257 175.800 0.205 0.000 1.106 140 F CA -0.463 57.609 58.000 0.120 0.000 1.170 140 F CB 0.689 39.783 39.000 0.157 0.000 1.113 140 F HN 0.316 nan 8.300 nan 0.000 0.521 141 R N 3.075 123.759 120.500 0.306 0.000 2.500 141 R HA 0.343 4.910 4.340 0.379 0.000 0.277 141 R C -1.004 175.536 176.300 0.399 0.000 1.026 141 R CA -0.837 55.459 56.100 0.327 0.000 1.058 141 R CB 0.661 31.059 30.300 0.164 0.000 1.078 141 R HN 0.595 nan 8.270 nan 0.000 0.509 142 Y N 2.452 122.876 120.300 0.207 0.000 2.620 142 Y HA 0.036 4.815 4.550 0.381 0.000 0.330 142 Y C 0.295 176.153 175.900 -0.070 0.000 1.186 142 Y CA 0.274 58.297 58.100 -0.128 0.000 1.467 142 Y CB 0.898 39.310 38.460 -0.081 0.000 1.262 142 Y HN 0.471 nan 8.280 nan 0.000 0.550 143 V N 4.763 124.300 119.914 -0.629 0.000 2.743 143 V HA 0.261 4.608 4.120 0.379 0.000 0.237 143 V C -0.063 175.596 176.094 -0.724 0.000 1.113 143 V CA 0.624 62.659 62.300 -0.441 0.000 1.141 143 V CB 0.016 31.764 31.823 -0.125 0.000 0.873 143 V HN 0.721 nan 8.190 nan 0.000 0.486 144 K N -0.013 119.834 120.400 -0.922 0.000 2.685 144 K HA 0.312 4.859 4.320 0.379 0.000 0.290 144 K C -2.071 174.354 176.600 -0.291 0.000 1.018 144 K CA -0.671 55.266 56.287 -0.584 0.000 0.860 144 K CB 1.741 34.103 32.500 -0.230 0.000 1.498 144 K HN 0.305 nan 8.250 nan 0.000 0.390 145 D N -0.329 120.085 120.400 0.023 0.000 2.193 145 D HA 0.290 5.157 4.640 0.379 0.000 0.249 145 D C 0.043 176.432 176.300 0.149 0.000 1.034 145 D CA -0.619 53.462 54.000 0.135 0.000 0.902 145 D CB 1.536 42.446 40.800 0.183 0.000 1.182 145 D HN 0.565 nan 8.370 nan 0.000 0.436 146 G N 0.548 109.479 108.800 0.218 0.000 4.126 146 G HA2 0.533 4.720 3.960 0.379 0.000 0.282 146 G HA3 0.533 4.720 3.960 0.379 0.000 0.282 146 G C 0.761 175.744 174.900 0.139 0.000 1.221 146 G CA -0.011 45.221 45.100 0.220 0.000 1.527 146 G HN 0.920 nan 8.290 nan 0.000 0.612 147 G N 1.607 110.467 108.800 0.101 0.000 2.741 147 G HA2 -0.171 4.017 3.960 0.379 0.000 0.222 147 G HA3 -0.171 4.017 3.960 0.379 0.000 0.222 147 G C -1.046 173.903 174.900 0.082 0.000 1.364 147 G CA -0.213 44.936 45.100 0.082 0.000 0.866 147 G HN 0.239 nan 8.290 nan 0.000 0.555 148 P HA -0.050 nan 4.420 nan 0.000 0.216 148 P C 2.026 179.372 177.300 0.077 0.000 1.150 148 P CA 3.095 66.237 63.100 0.070 0.000 0.837 148 P CB -0.188 31.546 31.700 0.057 0.000 0.786 149 T N -4.689 109.912 114.554 0.079 0.000 3.057 149 T HA 0.194 4.771 4.350 0.379 0.000 0.254 149 T C 0.581 175.316 174.700 0.059 0.000 1.094 149 T CA 0.174 62.327 62.100 0.088 0.000 1.088 149 T CB -0.335 68.597 68.868 0.107 0.000 0.934 149 T HN -0.065 nan 8.240 nan 0.000 0.497 150 L N 1.183 122.416 121.223 0.018 0.000 2.370 150 L HA 0.631 5.199 4.340 0.379 0.000 0.266 150 L C -0.913 175.913 176.870 -0.074 0.000 1.002 150 L CA -0.835 53.930 54.840 -0.125 0.000 0.818 150 L CB 2.609 44.607 42.059 -0.101 0.000 1.325 150 L HN 0.045 nan 8.230 nan 0.000 0.418 151 T N -0.224 114.213 114.554 -0.195 0.000 2.916 151 T HA 0.429 5.007 4.350 0.379 0.000 0.298 151 T C -1.394 173.142 174.700 -0.275 0.000 1.031 151 T CA -0.541 61.508 62.100 -0.084 0.000 0.993 151 T CB 1.231 70.160 68.868 0.101 0.000 1.045 151 T HN 0.291 nan 8.240 nan 0.000 0.454 152 W N 2.027 123.163 121.300 -0.274 0.000 2.551 152 W HA 0.705 5.576 4.660 0.353 0.000 0.330 152 W C -0.791 175.459 176.519 -0.448 0.000 1.063 152 W CA -0.509 56.713 57.345 -0.205 0.000 1.222 152 W CB 0.952 30.331 29.460 -0.135 0.000 1.349 152 W HN 0.607 nan 8.180 nan 0.000 0.536 153 Y N 1.103 121.553 120.300 0.250 0.000 2.581 153 Y HA 0.723 5.493 4.550 0.367 0.000 0.345 153 Y C -0.594 175.485 175.900 0.297 0.000 1.036 153 Y CA -1.404 56.834 58.100 0.230 0.000 1.042 153 Y CB 2.091 40.658 38.460 0.178 0.000 1.289 153 Y HN 0.131 nan 8.280 nan 0.000 0.471 154 V N 2.067 122.170 119.914 0.315 0.000 3.012 154 V HA 0.660 5.007 4.120 0.379 0.000 0.307 154 V C -1.667 174.292 176.094 -0.225 0.000 1.166 154 V CA -0.741 61.516 62.300 -0.072 0.000 0.974 154 V CB 2.354 33.847 31.823 -0.549 0.000 1.040 154 V HN 0.832 nan 8.190 nan 0.000 0.428 155 R N 6.346 126.539 120.500 -0.512 0.000 2.532 155 R HA 0.614 5.181 4.340 0.379 0.000 0.297 155 R C -2.869 173.201 176.300 -0.383 0.000 0.984 155 R CA -1.812 53.922 56.100 -0.610 0.000 0.884 155 R CB 2.683 32.248 30.300 -1.224 0.000 1.182 155 R HN 0.583 nan 8.270 nan 0.000 0.442 156 P HA 0.099 nan 4.420 nan 0.000 0.271 156 P C -0.569 176.636 177.300 -0.157 0.000 1.218 156 P CA -0.107 62.886 63.100 -0.179 0.000 0.780 156 P CB 1.084 32.705 31.700 -0.132 0.000 0.901 157 L N 0.000 121.155 121.223 -0.113 0.000 2.949 157 L HA 0.000 4.567 4.340 0.379 0.000 0.249 157 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 157 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502