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 3he0_1_A DATA FIRST_RESID 8 DATA SEQUENCE DKRDQILAAA EQLIAESGFQ GLSXQKLANE AGVAAGTIYR YFSDKEHLLE DATA SEQUENCE EVRLNVAKRI ASAVQAGVND DXPLKERYRT XWLNIWNLAG SNLNAISNRV DATA SEQUENCE XXXXLPCTTR NKTWELERKX FAQVDRLFNQ GKEEGVFKPL DNEVLSGLSF DATA SEQUENCE EASVALARKH ALGFYQLDDD ALEAAIEASW DAIIKH 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.260 176.300 -0.066 0.000 2.045 8 D CA 0.000 54.054 54.000 0.090 0.000 0.868 8 D CB 0.000 40.849 40.800 0.081 0.000 0.688 9 K N 2.503 122.754 120.400 -0.248 0.000 2.410 9 K HA 0.114 4.436 4.320 0.003 0.000 0.200 9 K C 1.599 177.897 176.600 -0.504 0.000 1.023 9 K CA -0.296 55.794 56.287 -0.329 0.000 1.149 9 K CB 0.563 32.922 32.500 -0.235 0.000 0.859 9 K HN 0.419 nan 8.250 nan 0.000 0.514 10 R N 1.623 121.743 120.500 -0.633 0.000 2.070 10 R HA -0.139 4.203 4.340 0.003 0.000 0.233 10 R C 0.949 177.175 176.300 -0.123 0.000 1.137 10 R CA 1.804 57.625 56.100 -0.466 0.000 0.945 10 R CB 0.108 30.240 30.300 -0.281 0.000 0.845 10 R HN 0.052 nan 8.270 nan 0.000 0.430 11 D N 0.234 120.576 120.400 -0.097 0.000 2.117 11 D HA -0.225 4.417 4.640 0.003 0.000 0.197 11 D C 1.850 178.119 176.300 -0.053 0.000 0.987 11 D CA 1.195 55.168 54.000 -0.045 0.000 0.829 11 D CB -0.290 40.486 40.800 -0.040 0.000 0.961 11 D HN 0.421 nan 8.370 nan 0.000 0.460 12 Q N 0.299 120.053 119.800 -0.076 0.000 2.096 12 Q HA -0.161 4.181 4.340 0.003 0.000 0.204 12 Q C 2.350 178.311 176.000 -0.064 0.000 0.982 12 Q CA 1.157 56.920 55.803 -0.067 0.000 0.850 12 Q CB -0.091 28.604 28.738 -0.071 0.000 0.901 12 Q HN 0.299 nan 8.270 nan 0.000 0.422 13 I N 0.256 120.785 120.570 -0.068 0.000 2.252 13 I HA -0.281 3.891 4.170 0.003 0.000 0.245 13 I C 2.192 178.266 176.117 -0.073 0.000 1.102 13 I CA 0.752 62.023 61.300 -0.049 0.000 1.385 13 I CB -0.159 37.861 38.000 0.033 0.000 1.064 13 I HN 0.267 nan 8.210 nan 0.000 0.414 14 L N 0.440 121.641 121.223 -0.037 0.000 2.083 14 L HA -0.199 4.143 4.340 0.003 0.000 0.209 14 L C 2.858 179.683 176.870 -0.075 0.000 1.083 14 L CA 1.277 56.080 54.840 -0.062 0.000 0.752 14 L CB -0.656 41.406 42.059 0.006 0.000 0.899 14 L HN 0.256 nan 8.230 nan 0.000 0.433 15 A N 0.070 122.855 122.820 -0.059 0.000 1.877 15 A HA -0.200 4.122 4.320 0.003 0.000 0.216 15 A C 2.533 180.073 177.584 -0.074 0.000 1.186 15 A CA 1.809 53.810 52.037 -0.061 0.000 0.620 15 A CB -0.757 18.213 19.000 -0.050 0.000 0.822 15 A HN 0.406 nan 8.150 nan 0.000 0.443 16 A N -0.161 122.615 122.820 -0.075 0.000 1.883 16 A HA 0.118 4.440 4.320 0.003 0.000 0.217 16 A C 2.533 180.055 177.584 -0.103 0.000 1.186 16 A CA 2.346 54.336 52.037 -0.079 0.000 0.624 16 A CB -1.111 17.847 19.000 -0.071 0.000 0.822 16 A HN 1.096 nan 8.150 nan 0.000 0.444 17 A N -0.228 122.515 122.820 -0.127 0.000 1.858 17 A HA -0.203 4.120 4.320 0.003 0.000 0.216 17 A C 1.920 179.400 177.584 -0.175 0.000 1.190 17 A CA 1.784 53.722 52.037 -0.164 0.000 0.617 17 A CB -0.663 18.211 19.000 -0.211 0.000 0.827 17 A HN 0.627 nan 8.150 nan 0.000 0.443 18 E N -1.082 119.026 120.200 -0.154 0.000 2.085 18 E HA -0.275 4.077 4.350 0.003 0.000 0.194 18 E C 2.256 178.768 176.600 -0.146 0.000 0.994 18 E CA 1.459 57.765 56.400 -0.157 0.000 0.801 18 E CB -0.132 29.502 29.700 -0.109 0.000 0.743 18 E HN 0.679 nan 8.360 nan 0.000 0.453 19 Q N 0.957 120.689 119.800 -0.114 0.000 2.061 19 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 19 Q C 1.997 177.931 176.000 -0.110 0.000 0.984 19 Q CA 1.438 57.182 55.803 -0.098 0.000 0.846 19 Q CB -0.219 28.473 28.738 -0.077 0.000 0.902 19 Q HN 0.298 nan 8.270 nan 0.000 0.421 20 L N -0.480 120.672 121.223 -0.119 0.000 2.056 20 L HA -0.144 4.198 4.340 0.003 0.000 0.207 20 L C 2.347 179.125 176.870 -0.153 0.000 1.078 20 L CA 1.008 55.778 54.840 -0.117 0.000 0.749 20 L CB -0.401 41.593 42.059 -0.109 0.000 0.901 20 L HN 0.296 nan 8.230 nan 0.000 0.433 21 I N -0.231 120.205 120.570 -0.224 0.000 2.202 21 I HA -0.249 3.923 4.170 0.003 0.000 0.242 21 I C 2.826 178.788 176.117 -0.259 0.000 1.091 21 I CA 1.066 62.165 61.300 -0.336 0.000 1.368 21 I CB -0.453 37.187 38.000 -0.600 0.000 1.058 21 I HN 0.169 nan 8.210 nan 0.000 0.410 22 A N 0.528 123.228 122.820 -0.200 0.000 1.892 22 A HA -0.278 4.045 4.320 0.003 0.000 0.218 22 A C 2.217 179.740 177.584 -0.102 0.000 1.188 22 A CA 2.061 54.019 52.037 -0.132 0.000 0.631 22 A CB -0.678 18.260 19.000 -0.103 0.000 0.822 22 A HN 0.452 nan 8.150 nan 0.000 0.447 23 E N -0.413 119.728 120.200 -0.098 0.000 2.017 23 E HA -0.102 4.250 4.350 0.003 0.000 0.193 23 E C 1.278 177.839 176.600 -0.065 0.000 0.997 23 E CA 1.602 57.958 56.400 -0.073 0.000 0.804 23 E CB -0.070 29.589 29.700 -0.068 0.000 0.757 23 E HN 0.701 nan 8.360 nan 0.000 0.448 24 S N -0.784 114.870 115.700 -0.076 0.000 3.021 24 S HA 0.471 4.943 4.470 0.003 0.000 0.252 24 S C 0.223 174.789 174.600 -0.058 0.000 0.996 24 S CA -0.299 57.868 58.200 -0.055 0.000 1.084 24 S CB 1.095 64.269 63.200 -0.044 0.000 1.021 24 S HN 0.448 nan 8.310 nan 0.000 0.566 25 G N 1.223 109.967 108.800 -0.093 0.000 2.846 25 G HA2 -0.200 3.762 3.960 0.003 0.000 0.660 25 G HA3 -0.200 3.762 3.960 0.003 0.000 0.660 25 G C 0.031 174.868 174.900 -0.106 0.000 1.464 25 G CA -0.344 44.707 45.100 -0.081 0.000 0.891 25 G HN 0.200 nan 8.290 nan 0.000 0.552 26 F N 0.295 120.227 119.950 -0.029 0.000 2.069 26 F HA -0.132 4.397 4.527 0.004 0.000 0.298 26 F C 3.085 178.868 175.800 -0.028 0.000 1.113 26 F CA 2.616 60.597 58.000 -0.032 0.000 1.214 26 F CB -0.366 38.616 39.000 -0.030 0.000 0.978 26 F HN 0.592 nan 8.300 nan 0.000 0.474 27 Q N -0.379 119.526 119.800 0.175 0.000 2.226 27 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 27 Q C 2.494 178.522 176.000 0.047 0.000 0.975 27 Q CA 1.079 56.935 55.803 0.090 0.000 0.866 27 Q CB -0.623 28.155 28.738 0.066 0.000 0.915 27 Q HN 0.540 nan 8.270 nan 0.000 0.440 28 G N 0.747 109.564 108.800 0.028 0.000 2.484 28 G HA2 -0.111 3.851 3.960 0.003 0.000 0.218 28 G HA3 -0.111 3.851 3.960 0.003 0.000 0.218 28 G C 0.488 175.383 174.900 -0.009 0.000 1.130 28 G CA -0.222 44.880 45.100 0.003 0.000 0.784 28 G HN 0.183 nan 8.290 nan 0.000 0.543 29 L N 1.954 123.167 121.223 -0.016 0.000 2.513 29 L HA 0.392 4.734 4.340 0.003 0.000 0.272 29 L C 0.658 177.517 176.870 -0.017 0.000 1.187 29 L CA 0.027 54.845 54.840 -0.037 0.000 0.895 29 L CB 0.973 42.998 42.059 -0.057 0.000 1.147 29 L HN 0.075 nan 8.230 nan 0.000 0.483 33 K N 0.637 121.033 120.400 -0.005 0.000 2.148 33 K HA -0.055 4.267 4.320 0.003 0.000 0.204 33 K C 1.849 178.432 176.600 -0.028 0.000 1.050 33 K CA 1.295 57.572 56.287 -0.016 0.000 0.942 33 K CB -0.086 32.402 32.500 -0.021 0.000 0.724 33 K HN 0.244 nan 8.250 nan 0.000 0.446 34 L N 1.111 122.311 121.223 -0.038 0.000 1.989 34 L HA -0.175 4.168 4.340 0.003 0.000 0.211 34 L C 2.208 179.054 176.870 -0.041 0.000 1.071 34 L CA 2.246 57.052 54.840 -0.057 0.000 0.749 34 L CB -0.807 41.202 42.059 -0.083 0.000 0.890 34 L HN 0.135 nan 8.230 nan 0.000 0.431 35 A N -0.611 122.195 122.820 -0.023 0.000 1.902 35 A HA -0.208 4.114 4.320 0.003 0.000 0.217 35 A C 2.078 179.659 177.584 -0.004 0.000 1.181 35 A CA 1.756 53.789 52.037 -0.006 0.000 0.623 35 A CB -0.810 18.200 19.000 0.017 0.000 0.818 35 A HN 0.616 nan 8.150 nan 0.000 0.443 36 N N 0.207 118.904 118.700 -0.005 0.000 2.043 36 N HA -0.139 4.603 4.740 0.003 0.000 0.193 36 N C 1.563 177.064 175.510 -0.014 0.000 1.037 36 N CA 1.558 54.604 53.050 -0.006 0.000 0.851 36 N CB -0.382 38.101 38.487 -0.006 0.000 1.027 36 N HN 0.431 nan 8.380 nan 0.000 0.422 37 E N 0.514 120.700 120.200 -0.023 0.000 2.208 37 E HA 0.043 4.395 4.350 0.003 0.000 0.193 37 E C 1.590 178.171 176.600 -0.032 0.000 0.988 37 E CA 0.472 56.853 56.400 -0.030 0.000 0.828 37 E CB -0.180 29.495 29.700 -0.041 0.000 0.763 37 E HN 0.344 nan 8.360 nan 0.000 0.478 38 A N 0.012 122.812 122.820 -0.033 0.000 2.169 38 A HA 0.252 4.574 4.320 0.003 0.000 0.212 38 A C 1.550 179.121 177.584 -0.022 0.000 1.153 38 A CA 0.968 52.985 52.037 -0.034 0.000 0.756 38 A CB -0.199 18.778 19.000 -0.038 0.000 0.813 38 A HN 0.229 nan 8.150 nan 0.000 0.471 39 G N -0.689 108.103 108.800 -0.014 0.000 2.256 39 G HA2 0.013 3.975 3.960 0.003 0.000 0.272 39 G HA3 0.013 3.975 3.960 0.003 0.000 0.272 39 G C 0.086 174.988 174.900 0.002 0.000 1.076 39 G CA 0.662 45.758 45.100 -0.006 0.000 0.882 39 G HN 1.848 nan 8.290 nan 0.000 0.497 40 V N -3.696 116.223 119.914 0.009 0.000 3.078 40 V HA 0.980 5.102 4.120 0.003 0.000 0.311 40 V C 0.560 176.675 176.094 0.036 0.000 1.138 40 V CA -0.702 61.614 62.300 0.026 0.000 1.007 40 V CB 1.562 33.404 31.823 0.032 0.000 1.045 40 V HN 1.907 nan 8.190 nan 0.000 0.432 41 A N 1.713 124.562 122.820 0.049 0.000 2.466 41 A HA 0.669 4.991 4.320 0.003 0.000 0.238 41 A C 1.693 179.324 177.584 0.079 0.000 1.074 41 A CA 0.373 52.446 52.037 0.059 0.000 0.774 41 A CB 0.278 19.315 19.000 0.062 0.000 1.015 41 A HN 2.278 nan 8.150 nan 0.000 0.498 42 A N 2.221 125.096 122.820 0.091 0.000 1.917 42 A HA -0.034 4.288 4.320 0.003 0.000 0.219 42 A C 2.272 179.986 177.584 0.217 0.000 1.182 42 A CA 2.515 54.635 52.037 0.138 0.000 0.633 42 A CB -1.346 17.754 19.000 0.166 0.000 0.819 42 A HN 1.532 nan 8.150 nan 0.000 0.448 43 G N -1.385 107.531 108.800 0.194 0.000 2.432 43 G HA2 -0.163 3.800 3.960 0.003 0.000 0.219 43 G HA3 -0.163 3.800 3.960 0.003 0.000 0.219 43 G C 1.523 176.543 174.900 0.201 0.000 1.135 43 G CA 1.611 46.842 45.100 0.219 0.000 0.767 43 G HN 0.444 nan 8.290 nan 0.000 0.550 44 T N 1.341 115.988 114.554 0.155 0.000 2.759 44 T HA -0.089 4.263 4.350 0.003 0.000 0.269 44 T C 2.342 177.186 174.700 0.239 0.000 1.042 44 T CA 1.003 63.211 62.100 0.180 0.000 1.140 44 T CB -0.153 68.812 68.868 0.162 0.000 0.864 44 T HN 0.297 nan 8.240 nan 0.000 0.455 45 I N -0.222 120.433 120.570 0.142 0.000 2.286 45 I HA -0.160 4.012 4.170 0.003 0.000 0.248 45 I C 1.734 177.875 176.117 0.040 0.000 1.115 45 I CA 1.359 62.710 61.300 0.086 0.000 1.392 45 I CB -0.341 37.564 38.000 -0.159 0.000 1.065 45 I HN 0.255 nan 8.210 nan 0.000 0.418 46 Y N 0.555 120.959 120.300 0.172 0.000 2.583 46 Y HA 0.014 4.566 4.550 0.003 0.000 0.293 46 Y C 2.189 178.091 175.900 0.003 0.000 1.157 46 Y CA 0.440 58.601 58.100 0.102 0.000 1.315 46 Y CB -0.403 38.095 38.460 0.064 0.000 1.021 46 Y HN 0.034 nan 8.280 nan 0.000 0.536 47 R N -1.454 119.075 120.500 0.049 0.000 2.299 47 R HA -0.015 4.327 4.340 0.003 0.000 0.197 47 R C 0.406 176.373 176.300 -0.555 0.000 0.971 47 R CA 0.915 56.876 56.100 -0.231 0.000 1.030 47 R CB -0.015 30.099 30.300 -0.310 0.000 0.932 47 R HN 0.433 nan 8.270 nan 0.000 0.477 48 Y N -1.760 118.425 120.300 -0.192 0.000 2.585 48 Y HA 0.248 4.800 4.550 0.003 0.000 0.272 48 Y C 0.152 175.551 175.900 -0.835 0.000 1.119 48 Y CA -0.276 57.497 58.100 -0.545 0.000 1.255 48 Y CB 0.747 38.771 38.460 -0.727 0.000 1.284 48 Y HN -0.212 nan 8.280 nan 0.000 0.499 49 F N -0.232 119.782 119.950 0.105 0.000 2.529 49 F HA 0.307 4.836 4.527 0.003 0.000 0.320 49 F C 1.153 176.995 175.800 0.070 0.000 1.118 49 F CA -1.152 56.886 58.000 0.062 0.000 0.915 49 F CB 1.772 40.791 39.000 0.033 0.000 1.161 49 F HN -0.193 nan 8.300 nan 0.000 0.445 50 S N -0.081 115.727 115.700 0.181 0.000 2.402 50 S HA 0.016 4.488 4.470 0.003 0.000 0.229 50 S C -0.042 174.751 174.600 0.320 0.000 1.021 50 S CA 1.219 59.506 58.200 0.145 0.000 0.974 50 S CB -0.579 62.549 63.200 -0.119 0.000 0.800 50 S HN 0.776 nan 8.310 nan 0.000 0.484 51 D N -1.046 119.562 120.400 0.346 0.000 2.738 51 D HA 0.254 4.896 4.640 0.003 0.000 0.308 51 D C 0.197 176.644 176.300 0.244 0.000 1.311 51 D CA -0.865 53.347 54.000 0.354 0.000 0.799 51 D CB 0.693 41.676 40.800 0.305 0.000 1.332 51 D HN -0.073 nan 8.370 nan 0.000 0.441 52 K N -0.455 120.048 120.400 0.173 0.000 2.063 52 K HA -0.189 4.133 4.320 0.003 0.000 0.208 52 K C 1.280 177.921 176.600 0.069 0.000 1.048 52 K CA 1.918 58.252 56.287 0.078 0.000 0.928 52 K CB -0.034 32.508 32.500 0.070 0.000 0.713 52 K HN 0.413 nan 8.250 nan 0.000 0.442 53 E N -0.681 119.572 120.200 0.088 0.000 2.077 53 E HA -0.169 4.183 4.350 0.003 0.000 0.193 53 E C 1.872 178.456 176.600 -0.028 0.000 0.989 53 E CA 1.629 58.036 56.400 0.011 0.000 0.800 53 E CB -0.192 29.488 29.700 -0.033 0.000 0.746 53 E HN 0.466 nan 8.360 nan 0.000 0.452 54 H N -0.370 118.753 119.070 0.089 0.000 2.357 54 H HA -0.053 4.505 4.556 0.003 0.000 0.301 54 H C 1.864 177.264 175.328 0.119 0.000 1.082 54 H CA 1.185 57.308 56.048 0.126 0.000 1.342 54 H CB -0.121 29.748 29.762 0.179 0.000 1.389 54 H HN 0.053 nan 8.280 nan 0.000 0.511 55 L N 0.562 121.862 121.223 0.128 0.000 2.013 55 L HA -0.179 4.163 4.340 0.003 0.000 0.212 55 L C 1.813 178.605 176.870 -0.129 0.000 1.073 55 L CA 1.551 56.237 54.840 -0.256 0.000 0.753 55 L CB -0.694 41.078 42.059 -0.478 0.000 0.890 55 L HN 0.282 nan 8.230 nan 0.000 0.432 56 L N -0.715 120.500 121.223 -0.014 0.000 2.042 56 L HA -0.214 4.128 4.340 0.003 0.000 0.210 56 L C 2.595 179.527 176.870 0.104 0.000 1.076 56 L CA 1.554 56.452 54.840 0.098 0.000 0.749 56 L CB -0.724 41.431 42.059 0.161 0.000 0.893 56 L HN 0.347 nan 8.230 nan 0.000 0.432 57 E N 0.345 120.575 120.200 0.050 0.000 2.110 57 E HA -0.213 4.139 4.350 0.003 0.000 0.193 57 E C 2.060 178.711 176.600 0.085 0.000 0.988 57 E CA 1.196 57.624 56.400 0.047 0.000 0.804 57 E CB 0.054 29.764 29.700 0.017 0.000 0.745 57 E HN 0.297 nan 8.360 nan 0.000 0.458 58 E N -0.199 120.068 120.200 0.110 0.000 2.152 58 E HA -0.076 4.276 4.350 0.003 0.000 0.192 58 E C 2.217 178.869 176.600 0.086 0.000 0.983 58 E CA 0.735 57.220 56.400 0.141 0.000 0.818 58 E CB -0.261 29.607 29.700 0.279 0.000 0.758 58 E HN 0.198 nan 8.360 nan 0.000 0.467 59 V N 1.594 121.535 119.914 0.044 0.000 2.261 59 V HA -0.280 3.842 4.120 0.003 0.000 0.246 59 V C 2.419 178.569 176.094 0.094 0.000 1.047 59 V CA 1.916 64.237 62.300 0.036 0.000 1.015 59 V CB -0.416 31.405 31.823 -0.004 0.000 0.642 59 V HN 0.207 nan 8.190 nan 0.000 0.446 60 R N -0.352 120.239 120.500 0.151 0.000 2.096 60 R HA -0.169 4.173 4.340 0.003 0.000 0.240 60 R C 2.257 178.612 176.300 0.092 0.000 1.139 60 R CA 1.630 57.814 56.100 0.141 0.000 0.952 60 R CB -0.516 29.842 30.300 0.096 0.000 0.854 60 R HN 0.422 nan 8.270 nan 0.000 0.436 61 L N 0.352 121.622 121.223 0.078 0.000 2.093 61 L HA -0.147 4.195 4.340 0.003 0.000 0.208 61 L C 2.227 179.127 176.870 0.050 0.000 1.085 61 L CA 1.152 56.030 54.840 0.064 0.000 0.755 61 L CB -0.448 41.650 42.059 0.065 0.000 0.904 61 L HN 0.247 nan 8.230 nan 0.000 0.435 62 N N -0.116 118.615 118.700 0.051 0.000 2.142 62 N HA -0.146 4.596 4.740 0.003 0.000 0.186 62 N C 1.731 177.253 175.510 0.020 0.000 1.023 62 N CA 1.050 54.120 53.050 0.032 0.000 0.852 62 N CB -0.013 38.494 38.487 0.033 0.000 0.998 62 N HN -0.018 nan 8.380 nan 0.000 0.424 63 V N 0.793 120.726 119.914 0.033 0.000 2.295 63 V HA -0.214 3.908 4.120 0.003 0.000 0.246 63 V C 2.416 178.536 176.094 0.043 0.000 1.049 63 V CA 1.901 64.221 62.300 0.033 0.000 1.024 63 V CB -1.225 30.629 31.823 0.051 0.000 0.648 63 V HN 0.506 nan 8.190 nan 0.000 0.447 64 A N -0.014 122.844 122.820 0.064 0.000 1.940 64 A HA -0.299 4.023 4.320 0.003 0.000 0.219 64 A C 2.218 179.796 177.584 -0.011 0.000 1.176 64 A CA 2.442 54.530 52.037 0.085 0.000 0.631 64 A CB -0.510 18.556 19.000 0.112 0.000 0.814 64 A HN 0.469 nan 8.150 nan 0.000 0.446 65 K N 0.103 120.483 120.400 -0.034 0.000 2.097 65 K HA -0.031 4.291 4.320 0.003 0.000 0.205 65 K C 2.090 178.629 176.600 -0.102 0.000 1.050 65 K CA 1.408 57.639 56.287 -0.094 0.000 0.938 65 K CB -0.319 32.148 32.500 -0.054 0.000 0.718 65 K HN 0.478 nan 8.250 nan 0.000 0.442 66 R N 0.015 120.483 120.500 -0.052 0.000 2.075 66 R HA 0.013 4.355 4.340 0.003 0.000 0.232 66 R C 2.431 178.705 176.300 -0.044 0.000 1.126 66 R CA 1.555 57.628 56.100 -0.045 0.000 0.963 66 R CB -0.513 29.772 30.300 -0.025 0.000 0.858 66 R HN 0.238 nan 8.270 nan 0.000 0.435 67 I N 0.974 121.538 120.570 -0.012 0.000 2.163 67 I HA -0.304 3.868 4.170 0.003 0.000 0.243 67 I C 2.691 178.808 176.117 -0.001 0.000 1.085 67 I CA 1.473 62.796 61.300 0.039 0.000 1.347 67 I CB -0.492 37.585 38.000 0.129 0.000 1.044 67 I HN 0.165 nan 8.210 nan 0.000 0.408 68 A N 0.746 123.441 122.820 -0.209 0.000 1.908 68 A HA -0.239 4.083 4.320 0.003 0.000 0.218 68 A C 2.478 179.894 177.584 -0.279 0.000 1.181 68 A CA 2.477 54.157 52.037 -0.595 0.000 0.627 68 A CB -0.870 17.438 19.000 -1.154 0.000 0.818 68 A HN 0.540 nan 8.150 nan 0.000 0.445 69 S N 0.195 115.783 115.700 -0.186 0.000 2.406 69 S HA 0.146 4.618 4.470 0.003 0.000 0.228 69 S C 2.106 176.665 174.600 -0.068 0.000 1.020 69 S CA 1.026 59.158 58.200 -0.113 0.000 0.965 69 S CB -0.585 62.562 63.200 -0.088 0.000 0.798 69 S HN 0.820 nan 8.310 nan 0.000 0.488 70 A N 1.996 124.786 122.820 -0.051 0.000 1.877 70 A HA 0.038 4.360 4.320 0.003 0.000 0.216 70 A C 2.391 179.958 177.584 -0.028 0.000 1.186 70 A CA 1.621 53.641 52.037 -0.029 0.000 0.620 70 A CB -1.219 17.770 19.000 -0.018 0.000 0.822 70 A HN 0.376 nan 8.150 nan 0.000 0.443 71 V N 0.018 119.920 119.914 -0.020 0.000 2.392 71 V HA -0.300 3.822 4.120 0.003 0.000 0.249 71 V C 2.257 178.313 176.094 -0.064 0.000 1.059 71 V CA 2.301 64.578 62.300 -0.039 0.000 1.051 71 V CB -0.807 31.040 31.823 0.039 0.000 0.658 71 V HN 0.689 nan 8.190 nan 0.000 0.455 72 Q N -0.572 119.198 119.800 -0.050 0.000 2.280 72 Q HA 0.387 4.729 4.340 0.003 0.000 0.201 72 Q C 0.725 176.705 176.000 -0.032 0.000 0.890 72 Q CA 0.085 55.861 55.803 -0.046 0.000 0.947 72 Q CB 0.352 29.061 28.738 -0.049 0.000 1.081 72 Q HN 0.621 nan 8.270 nan 0.000 0.502 73 A N 0.354 123.157 122.820 -0.028 0.000 2.488 73 A HA 0.438 4.760 4.320 0.003 0.000 0.249 73 A C 1.283 178.864 177.584 -0.006 0.000 1.083 73 A CA 0.712 52.739 52.037 -0.017 0.000 0.768 73 A CB -0.271 18.721 19.000 -0.013 0.000 1.017 73 A HN 0.516 nan 8.150 nan 0.000 0.496 74 G N 1.185 109.984 108.800 -0.003 0.000 2.184 74 G HA2 -0.192 3.770 3.960 0.003 0.000 0.264 74 G HA3 -0.192 3.770 3.960 0.003 0.000 0.264 74 G C 0.253 175.158 174.900 0.009 0.000 0.975 74 G CA 0.235 45.338 45.100 0.005 0.000 0.642 74 G HN 1.386 nan 8.290 nan 0.000 0.536 75 V N 1.675 121.594 119.914 0.007 0.000 2.530 75 V HA 0.546 4.668 4.120 0.003 0.000 0.282 75 V C 0.376 176.480 176.094 0.017 0.000 1.048 75 V CA 0.089 62.399 62.300 0.017 0.000 0.997 75 V CB 1.266 33.099 31.823 0.017 0.000 0.987 75 V HN 0.769 nan 8.190 nan 0.000 0.477 76 N N 1.829 120.543 118.700 0.023 0.000 2.240 76 N HA 0.370 5.112 4.740 0.003 0.000 0.302 76 N C -0.171 175.358 175.510 0.031 0.000 1.106 76 N CA -0.889 52.175 53.050 0.023 0.000 0.778 76 N CB 1.577 40.074 38.487 0.016 0.000 1.431 76 N HN 0.318 nan 8.380 nan 0.000 0.479 77 D N -0.207 120.212 120.400 0.032 0.000 2.371 77 D HA -0.013 4.630 4.640 0.003 0.000 0.221 77 D C -0.398 175.923 176.300 0.034 0.000 0.986 77 D CA 0.751 54.775 54.000 0.039 0.000 0.899 77 D CB -0.239 40.584 40.800 0.039 0.000 0.902 77 D HN 0.593 nan 8.370 nan 0.000 0.530 81 L N 0.195 121.471 121.223 0.088 0.000 1.990 81 L HA -0.206 4.136 4.340 0.003 0.000 0.213 81 L C 2.193 179.206 176.870 0.238 0.000 1.072 81 L CA 1.937 56.889 54.840 0.187 0.000 0.755 81 L CB -0.258 41.915 42.059 0.189 0.000 0.889 81 L HN 0.600 nan 8.230 nan 0.000 0.432 82 K N -0.352 120.080 120.400 0.053 0.000 2.209 82 K HA -0.247 4.075 4.320 0.003 0.000 0.204 82 K C 1.983 178.527 176.600 -0.095 0.000 1.048 82 K CA 1.383 57.477 56.287 -0.321 0.000 0.940 82 K CB 0.136 32.202 32.500 -0.724 0.000 0.729 82 K HN 0.095 nan 8.250 nan 0.000 0.451 83 E N 0.807 120.999 120.200 -0.014 0.000 2.076 83 E HA -0.065 4.287 4.350 0.003 0.000 0.190 83 E C 1.701 178.351 176.600 0.084 0.000 0.979 83 E CA 1.193 57.601 56.400 0.012 0.000 0.807 83 E CB 0.090 29.789 29.700 -0.002 0.000 0.761 83 E HN 0.201 nan 8.360 nan 0.000 0.454 84 R N -0.813 119.763 120.500 0.127 0.000 2.091 84 R HA -0.179 4.163 4.340 0.003 0.000 0.238 84 R C 2.333 178.785 176.300 0.253 0.000 1.136 84 R CA 1.612 57.808 56.100 0.160 0.000 0.959 84 R CB -0.671 29.729 30.300 0.166 0.000 0.856 84 R HN 0.293 nan 8.270 nan 0.000 0.437 85 Y N 1.579 122.029 120.300 0.250 0.000 2.128 85 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 85 Y C 2.599 178.728 175.900 0.382 0.000 1.154 85 Y CA 1.780 60.132 58.100 0.420 0.000 1.149 85 Y CB -0.182 38.572 38.460 0.490 0.000 0.976 85 Y HN -0.108 nan 8.280 nan 0.000 0.505 86 R N 0.198 120.832 120.500 0.224 0.000 2.081 86 R HA -0.086 4.256 4.340 0.003 0.000 0.235 86 R C 0.788 177.152 176.300 0.107 0.000 1.131 86 R CA 1.407 57.562 56.100 0.093 0.000 0.960 86 R CB -0.636 29.666 30.300 0.004 0.000 0.856 86 R HN 0.285 nan 8.270 nan 0.000 0.436 90 L N 1.750 123.246 121.223 0.454 0.000 2.109 90 L HA -0.124 4.218 4.340 0.003 0.000 0.207 90 L C 1.829 178.837 176.870 0.230 0.000 1.086 90 L CA 1.254 56.317 54.840 0.372 0.000 0.760 90 L CB -0.744 41.448 42.059 0.222 0.000 0.910 90 L HN 0.093 nan 8.230 nan 0.000 0.437 91 N N 0.528 119.298 118.700 0.117 0.000 2.104 91 N HA -0.170 4.572 4.740 0.003 0.000 0.190 91 N C 1.860 177.385 175.510 0.026 0.000 1.024 91 N CA 1.425 54.507 53.050 0.054 0.000 0.853 91 N CB -0.231 38.255 38.487 -0.002 0.000 1.008 91 N HN 0.324 nan 8.380 nan 0.000 0.424 92 I N -0.082 120.470 120.570 -0.030 0.000 2.226 92 I HA -0.238 3.934 4.170 0.003 0.000 0.245 92 I C 2.413 178.504 176.117 -0.042 0.000 1.100 92 I CA 0.793 62.037 61.300 -0.094 0.000 1.374 92 I CB -0.165 37.706 38.000 -0.216 0.000 1.057 92 I HN 0.308 nan 8.210 nan 0.000 0.413 93 W N 2.453 123.635 121.300 -0.196 0.000 2.338 93 W HA -0.232 4.430 4.660 0.003 0.000 0.304 93 W C 1.791 178.286 176.519 -0.040 0.000 1.212 93 W CA 1.811 59.078 57.345 -0.129 0.000 1.264 93 W CB -0.408 29.052 29.460 0.000 0.000 1.142 93 W HN 0.207 nan 8.180 nan 0.000 0.512 94 N N 0.518 119.319 118.700 0.167 0.000 2.515 94 N HA -0.075 4.667 4.740 0.003 0.000 0.185 94 N C 1.714 177.211 175.510 -0.021 0.000 1.109 94 N CA 0.493 53.584 53.050 0.070 0.000 0.903 94 N CB -0.320 38.245 38.487 0.129 0.000 0.969 94 N HN 0.119 nan 8.380 nan 0.000 0.450 95 L N 0.438 121.633 121.223 -0.046 0.000 2.395 95 L HA 0.126 4.468 4.340 0.003 0.000 0.218 95 L C 0.836 177.646 176.870 -0.099 0.000 1.130 95 L CA -0.426 54.378 54.840 -0.060 0.000 0.826 95 L CB -0.233 41.796 42.059 -0.050 0.000 0.941 95 L HN 0.123 nan 8.230 nan 0.000 0.451 96 A N -0.093 122.627 122.820 -0.167 0.000 2.511 96 A HA 0.379 4.701 4.320 0.003 0.000 0.242 96 A C 1.398 178.890 177.584 -0.153 0.000 1.069 96 A CA 0.598 52.517 52.037 -0.197 0.000 0.763 96 A CB -0.172 18.624 19.000 -0.339 0.000 1.001 96 A HN 0.539 nan 8.150 nan 0.000 0.498 97 G N 1.220 109.945 108.800 -0.125 0.000 2.159 97 G HA2 -0.165 3.797 3.960 0.003 0.000 0.256 97 G HA3 -0.165 3.797 3.960 0.003 0.000 0.256 97 G C 0.540 175.394 174.900 -0.077 0.000 0.977 97 G CA 0.950 45.989 45.100 -0.102 0.000 0.652 97 G HN 2.151 nan 8.290 nan 0.000 0.531 98 S N -0.630 115.028 115.700 -0.069 0.000 2.652 98 S HA 0.555 5.027 4.470 0.003 0.000 0.270 98 S C 1.290 175.860 174.600 -0.051 0.000 1.243 98 S CA 0.287 58.454 58.200 -0.054 0.000 0.999 98 S CB 1.359 64.531 63.200 -0.046 0.000 0.973 98 S HN 0.095 nan 8.310 nan 0.000 0.544 99 N N 0.725 119.396 118.700 -0.048 0.000 2.104 99 N HA -0.045 4.697 4.740 0.003 0.000 0.190 99 N C 1.553 177.037 175.510 -0.043 0.000 1.024 99 N CA 1.438 54.458 53.050 -0.051 0.000 0.853 99 N CB -0.846 37.608 38.487 -0.055 0.000 1.008 99 N HN 0.608 nan 8.380 nan 0.000 0.424 100 L N 0.297 121.501 121.223 -0.032 0.000 1.989 100 L HA -0.199 4.143 4.340 0.003 0.000 0.211 100 L C 1.789 178.655 176.870 -0.007 0.000 1.071 100 L CA 1.179 56.010 54.840 -0.015 0.000 0.749 100 L CB -0.529 41.525 42.059 -0.009 0.000 0.890 100 L HN 0.177 nan 8.230 nan 0.000 0.431 101 N N 0.165 118.854 118.700 -0.019 0.000 2.069 101 N HA -0.163 4.579 4.740 0.003 0.000 0.191 101 N C 1.842 177.346 175.510 -0.012 0.000 1.031 101 N CA 1.580 54.619 53.050 -0.018 0.000 0.852 101 N CB -0.408 38.054 38.487 -0.042 0.000 1.018 101 N HN 0.323 nan 8.380 nan 0.000 0.423 102 A N 0.692 123.497 122.820 -0.025 0.000 1.883 102 A HA -0.128 4.194 4.320 0.003 0.000 0.217 102 A C 2.276 179.854 177.584 -0.009 0.000 1.186 102 A CA 1.261 53.283 52.037 -0.026 0.000 0.624 102 A CB -0.776 18.197 19.000 -0.045 0.000 0.822 102 A HN 0.266 nan 8.150 nan 0.000 0.444 103 I N 0.349 120.908 120.570 -0.017 0.000 2.233 103 I HA -0.202 3.970 4.170 0.003 0.000 0.243 103 I C 2.777 178.968 176.117 0.122 0.000 1.093 103 I CA 1.571 62.865 61.300 -0.008 0.000 1.380 103 I CB -0.186 37.779 38.000 -0.058 0.000 1.067 103 I HN 0.485 nan 8.210 nan 0.000 0.413 104 S N 0.103 115.859 115.700 0.092 0.000 2.489 104 S HA -0.049 4.423 4.470 0.003 0.000 0.228 104 S C 1.513 176.165 174.600 0.087 0.000 0.995 104 S CA 0.641 58.907 58.200 0.110 0.000 0.934 104 S CB -0.558 62.688 63.200 0.077 0.000 0.771 104 S HN 0.334 nan 8.310 nan 0.000 0.522 105 N N 1.745 120.485 118.700 0.066 0.000 2.626 105 N HA 0.117 4.859 4.740 0.003 0.000 0.193 105 N C 1.444 176.997 175.510 0.071 0.000 1.213 105 N CA 0.418 53.498 53.050 0.051 0.000 0.914 105 N CB -0.020 38.486 38.487 0.031 0.000 0.994 105 N HN 0.635 nan 8.380 nan 0.000 0.447 106 R N -1.314 119.263 120.500 0.128 0.000 2.196 106 R HA 0.265 4.607 4.340 0.003 0.000 0.186 106 R C 0.529 176.860 176.300 0.051 0.000 1.163 106 R CA -0.293 55.895 56.100 0.147 0.000 1.146 106 R CB -0.372 30.112 30.300 0.307 0.000 1.113 106 R HN -0.188 nan 8.270 nan 0.000 0.513 113 P HA 0.287 nan 4.420 nan 0.000 0.289 113 P C 0.193 177.473 177.300 -0.034 0.000 1.299 113 P CA -0.537 62.541 63.100 -0.037 0.000 0.766 113 P CB 0.828 32.509 31.700 -0.031 0.000 1.226 114 C N -4.152 115.134 119.300 -0.024 0.000 3.038 114 C HA 0.153 4.615 4.460 0.003 0.000 0.279 114 C C 2.104 177.086 174.990 -0.012 0.000 1.276 114 C CA 0.541 59.548 59.018 -0.019 0.000 1.697 114 C CB -1.720 26.011 27.740 -0.015 0.000 2.032 114 C HN 0.713 nan 8.230 nan 0.000 0.636 115 T N 0.617 115.165 114.554 -0.011 0.000 2.701 115 T HA -0.188 4.164 4.350 0.003 0.000 0.263 115 T C 1.788 176.484 174.700 -0.008 0.000 1.040 115 T CA 2.721 64.818 62.100 -0.006 0.000 1.147 115 T CB -1.270 67.596 68.868 -0.003 0.000 0.865 115 T HN 0.687 nan 8.240 nan 0.000 0.426 116 T N 0.146 114.689 114.554 -0.019 0.000 2.812 116 T HA 0.087 4.439 4.350 0.003 0.000 0.264 116 T C 2.469 177.155 174.700 -0.023 0.000 1.042 116 T CA 1.511 63.596 62.100 -0.025 0.000 1.140 116 T CB -0.902 67.937 68.868 -0.049 0.000 0.870 116 T HN 0.603 nan 8.240 nan 0.000 0.445 117 R N 2.248 122.731 120.500 -0.029 0.000 2.091 117 R HA -0.046 4.296 4.340 0.003 0.000 0.238 117 R C 2.331 178.623 176.300 -0.012 0.000 1.136 117 R CA 2.066 58.149 56.100 -0.028 0.000 0.959 117 R CB -1.836 28.445 30.300 -0.032 0.000 0.856 117 R HN 0.648 nan 8.270 nan 0.000 0.437 118 N N -0.060 118.637 118.700 -0.006 0.000 2.250 118 N HA -0.097 4.645 4.740 0.003 0.000 0.181 118 N C 1.773 177.290 175.510 0.011 0.000 1.017 118 N CA 1.494 54.546 53.050 0.003 0.000 0.866 118 N CB -0.153 38.336 38.487 0.004 0.000 0.985 118 N HN 0.650 nan 8.380 nan 0.000 0.429 119 K N 0.881 121.288 120.400 0.010 0.000 2.032 119 K HA -0.103 4.219 4.320 0.003 0.000 0.209 119 K C 1.689 178.303 176.600 0.024 0.000 1.048 119 K CA 1.763 58.060 56.287 0.018 0.000 0.927 119 K CB -0.095 32.415 32.500 0.017 0.000 0.712 119 K HN 0.047 nan 8.250 nan 0.000 0.441 120 T N -0.675 113.890 114.554 0.017 0.000 2.674 120 T HA -0.210 4.142 4.350 0.003 0.000 0.265 120 T C 2.005 176.727 174.700 0.037 0.000 1.039 120 T CA 1.917 64.032 62.100 0.025 0.000 1.150 120 T CB -1.090 67.783 68.868 0.008 0.000 0.864 120 T HN 0.643 nan 8.240 nan 0.000 0.427 121 W N 1.870 123.187 121.300 0.028 0.000 2.302 121 W HA -0.193 4.469 4.660 0.003 0.000 0.320 121 W C 2.343 178.893 176.519 0.052 0.000 1.241 121 W CA 1.717 59.084 57.345 0.037 0.000 1.264 121 W CB -1.078 28.395 29.460 0.021 0.000 1.154 121 W HN 0.513 nan 8.180 nan 0.000 0.483 122 E N -0.471 119.755 120.200 0.044 0.000 2.077 122 E HA -0.172 4.180 4.350 0.003 0.000 0.193 122 E C 2.328 178.964 176.600 0.061 0.000 0.989 122 E CA 1.518 57.948 56.400 0.050 0.000 0.800 122 E CB -0.439 29.284 29.700 0.038 0.000 0.746 122 E HN 0.584 nan 8.360 nan 0.000 0.452 123 L N 0.593 121.849 121.223 0.056 0.000 2.083 123 L HA -0.184 4.158 4.340 0.003 0.000 0.209 123 L C 2.274 179.188 176.870 0.073 0.000 1.083 123 L CA 1.254 56.128 54.840 0.056 0.000 0.752 123 L CB -0.305 41.783 42.059 0.047 0.000 0.899 123 L HN 0.187 nan 8.230 nan 0.000 0.433 124 E N -0.669 119.590 120.200 0.097 0.000 2.150 124 E HA -0.186 4.167 4.350 0.003 0.000 0.193 124 E C 2.286 179.039 176.600 0.254 0.000 0.985 124 E CA 0.345 56.840 56.400 0.158 0.000 0.814 124 E CB 0.001 29.806 29.700 0.175 0.000 0.752 124 E HN 0.254 nan 8.360 nan 0.000 0.466 125 R N 1.920 122.542 120.500 0.203 0.000 2.070 125 R HA -0.056 4.286 4.340 0.003 0.000 0.233 125 R C 0.815 177.254 176.300 0.231 0.000 1.137 125 R CA 0.952 57.195 56.100 0.238 0.000 0.945 125 R CB -0.186 30.197 30.300 0.138 0.000 0.845 125 R HN 0.069 nan 8.270 nan 0.000 0.430 129 A N -0.345 122.533 122.820 0.097 0.000 1.933 129 A HA -0.187 4.135 4.320 0.003 0.000 0.218 129 A C 2.052 179.691 177.584 0.093 0.000 1.175 129 A CA 1.791 53.883 52.037 0.092 0.000 0.628 129 A CB -0.228 18.800 19.000 0.046 0.000 0.814 129 A HN 0.579 nan 8.150 nan 0.000 0.444 130 Q N -0.567 119.275 119.800 0.069 0.000 2.297 130 Q HA -0.056 4.286 4.340 0.003 0.000 0.204 130 Q C 2.030 178.071 176.000 0.069 0.000 0.962 130 Q CA 1.228 57.068 55.803 0.061 0.000 0.879 130 Q CB -0.176 28.582 28.738 0.033 0.000 0.947 130 Q HN 0.544 nan 8.270 nan 0.000 0.462 131 V N 1.237 121.212 119.914 0.102 0.000 2.379 131 V HA -0.221 3.901 4.120 0.003 0.000 0.245 131 V C 1.635 177.771 176.094 0.071 0.000 1.044 131 V CA 1.734 64.067 62.300 0.055 0.000 1.036 131 V CB -0.371 31.542 31.823 0.151 0.000 0.664 131 V HN 0.303 nan 8.190 nan 0.000 0.453 132 D N -0.214 120.302 120.400 0.193 0.000 2.144 132 D HA -0.164 4.478 4.640 0.003 0.000 0.199 132 D C 2.323 178.743 176.300 0.200 0.000 0.984 132 D CA 1.170 55.317 54.000 0.245 0.000 0.834 132 D CB -0.137 40.787 40.800 0.206 0.000 0.955 132 D HN 0.313 nan 8.370 nan 0.000 0.465 133 R N 0.229 120.812 120.500 0.138 0.000 2.075 133 R HA -0.117 4.226 4.340 0.003 0.000 0.232 133 R C 2.380 178.764 176.300 0.140 0.000 1.126 133 R CA 0.543 56.718 56.100 0.124 0.000 0.963 133 R CB -0.345 30.009 30.300 0.091 0.000 0.858 133 R HN 0.087 nan 8.270 nan 0.000 0.435 134 L N 0.363 121.653 121.223 0.112 0.000 1.971 134 L HA -0.206 4.136 4.340 0.003 0.000 0.215 134 L C 1.843 178.906 176.870 0.321 0.000 1.072 134 L CA 1.950 56.881 54.840 0.151 0.000 0.758 134 L CB -0.681 41.406 42.059 0.048 0.000 0.889 134 L HN 0.076 nan 8.230 nan 0.000 0.433 135 F N 0.221 120.387 119.950 0.359 0.000 2.146 135 F HA -0.135 4.394 4.527 0.003 0.000 0.298 135 F C 2.445 178.424 175.800 0.299 0.000 1.096 135 F CA 1.178 59.387 58.000 0.348 0.000 1.275 135 F CB -1.252 37.836 39.000 0.146 0.000 1.008 135 F HN 0.243 nan 8.300 nan 0.000 0.480 136 N N 0.150 119.071 118.700 0.368 0.000 2.120 136 N HA -0.206 4.536 4.740 0.003 0.000 0.188 136 N C 1.940 177.555 175.510 0.175 0.000 1.024 136 N CA 1.170 54.357 53.050 0.228 0.000 0.852 136 N CB -0.710 37.876 38.487 0.166 0.000 1.003 136 N HN 0.412 nan 8.380 nan 0.000 0.424 137 Q N 0.280 120.177 119.800 0.161 0.000 2.079 137 Q HA -0.058 4.284 4.340 0.003 0.000 0.200 137 Q C 1.998 178.009 176.000 0.018 0.000 0.974 137 Q CA 1.663 57.516 55.803 0.084 0.000 0.840 137 Q CB -0.366 28.419 28.738 0.077 0.000 0.898 137 Q HN 0.372 nan 8.270 nan 0.000 0.430 138 G N 0.931 109.736 108.800 0.007 0.000 2.440 138 G HA2 -0.279 3.683 3.960 0.003 0.000 0.218 138 G HA3 -0.279 3.683 3.960 0.003 0.000 0.218 138 G C 1.331 176.124 174.900 -0.179 0.000 1.154 138 G CA 0.974 45.833 45.100 -0.402 0.000 0.767 138 G HN 0.289 nan 8.290 nan 0.000 0.552 139 K N 0.219 120.689 120.400 0.116 0.000 2.057 139 K HA -0.020 4.302 4.320 0.003 0.000 0.206 139 K C 2.480 179.096 176.600 0.026 0.000 1.050 139 K CA 1.175 57.520 56.287 0.096 0.000 0.935 139 K CB -0.121 32.462 32.500 0.138 0.000 0.715 139 K HN 0.368 nan 8.250 nan 0.000 0.439 140 E N 0.934 121.152 120.200 0.031 0.000 2.118 140 E HA -0.194 4.158 4.350 0.003 0.000 0.195 140 E C 1.382 177.972 176.600 -0.016 0.000 0.992 140 E CA 1.159 57.567 56.400 0.013 0.000 0.804 140 E CB 0.064 29.779 29.700 0.025 0.000 0.741 140 E HN 0.320 nan 8.360 nan 0.000 0.458 141 E N -0.698 119.473 120.200 -0.048 0.000 2.502 141 E HA 0.033 4.385 4.350 0.003 0.000 0.194 141 E C 0.845 177.395 176.600 -0.083 0.000 1.062 141 E CA 0.253 56.612 56.400 -0.069 0.000 0.867 141 E CB 0.389 30.031 29.700 -0.098 0.000 0.888 141 E HN 0.376 nan 8.360 nan 0.000 0.510 142 G N 0.662 109.416 108.800 -0.077 0.000 2.153 142 G HA2 -0.301 3.661 3.960 0.003 0.000 0.252 142 G HA3 -0.301 3.661 3.960 0.003 0.000 0.252 142 G C 0.925 175.756 174.900 -0.115 0.000 0.994 142 G CA 0.478 45.535 45.100 -0.072 0.000 0.698 142 G HN 0.266 nan 8.290 nan 0.000 0.521 143 V N -0.500 119.291 119.914 -0.205 0.000 2.426 143 V HA 0.330 4.452 4.120 0.003 0.000 0.242 143 V C 1.330 177.265 176.094 -0.265 0.000 1.036 143 V CA 1.225 63.339 62.300 -0.310 0.000 1.044 143 V CB -0.323 31.194 31.823 -0.512 0.000 0.688 143 V HN 0.248 nan 8.190 nan 0.000 0.462 144 F N 0.903 120.748 119.950 -0.176 0.000 2.377 144 F HA 0.430 4.959 4.527 0.003 0.000 0.328 144 F C 0.756 176.458 175.800 -0.162 0.000 1.094 144 F CA -1.739 56.132 58.000 -0.215 0.000 1.093 144 F CB 0.243 39.159 39.000 -0.139 0.000 1.214 144 F HN -0.084 nan 8.300 nan 0.000 0.518 145 K N 3.483 123.900 120.400 0.028 0.000 2.485 145 K HA 0.065 4.387 4.320 0.003 0.000 0.277 145 K C -2.141 174.446 176.600 -0.021 0.000 0.990 145 K CA -1.103 55.166 56.287 -0.031 0.000 0.994 145 K CB 0.001 32.454 32.500 -0.079 0.000 0.906 145 K HN 0.265 nan 8.250 nan 0.000 0.488 146 P HA 0.101 nan 4.420 nan 0.000 0.230 146 P C -0.867 176.411 177.300 -0.037 0.000 1.791 146 P CA 0.272 63.364 63.100 -0.014 0.000 1.020 146 P CB 0.031 31.725 31.700 -0.009 0.000 1.977 147 L N 0.050 121.231 121.223 -0.070 0.000 2.319 147 L HA 0.446 4.788 4.340 0.003 0.000 0.267 147 L C 0.900 177.709 176.870 -0.102 0.000 1.011 147 L CA -1.103 53.681 54.840 -0.093 0.000 0.818 147 L CB 1.617 43.595 42.059 -0.134 0.000 1.316 147 L HN 0.092 nan 8.230 nan 0.000 0.432 148 D N 0.850 121.197 120.400 -0.087 0.000 2.478 148 D HA -0.100 4.542 4.640 0.003 0.000 0.234 148 D C 0.520 176.734 176.300 -0.144 0.000 1.154 148 D CA 0.063 54.017 54.000 -0.076 0.000 0.874 148 D CB 0.943 41.710 40.800 -0.055 0.000 1.198 148 D HN 0.488 nan 8.370 nan 0.000 0.455 149 N N 2.457 121.097 118.700 -0.100 0.000 2.272 149 N HA -0.154 4.588 4.740 0.003 0.000 0.185 149 N C 1.260 176.661 175.510 -0.181 0.000 1.014 149 N CA 0.736 53.691 53.050 -0.158 0.000 0.870 149 N CB 0.002 38.555 38.487 0.110 0.000 0.975 149 N HN 0.502 nan 8.380 nan 0.000 0.433 150 E N 0.252 120.397 120.200 -0.093 0.000 2.106 150 E HA -0.055 4.297 4.350 0.003 0.000 0.192 150 E C 1.990 178.516 176.600 -0.124 0.000 0.984 150 E CA 0.481 56.835 56.400 -0.076 0.000 0.806 150 E CB -0.105 29.570 29.700 -0.042 0.000 0.750 150 E HN 0.175 nan 8.360 nan 0.000 0.458 151 V N 1.345 121.163 119.914 -0.161 0.000 2.346 151 V HA -0.185 3.937 4.120 0.003 0.000 0.244 151 V C 2.542 178.477 176.094 -0.265 0.000 1.037 151 V CA 1.034 63.233 62.300 -0.168 0.000 1.029 151 V CB -0.504 31.234 31.823 -0.142 0.000 0.663 151 V HN 0.178 nan 8.190 nan 0.000 0.454 152 L N 0.052 121.006 121.223 -0.448 0.000 2.042 152 L HA -0.208 4.134 4.340 0.003 0.000 0.210 152 L C 2.723 179.214 176.870 -0.630 0.000 1.076 152 L CA 1.961 56.360 54.840 -0.733 0.000 0.749 152 L CB -0.713 40.536 42.059 -1.349 0.000 0.893 152 L HN 0.384 nan 8.230 nan 0.000 0.432 153 S N 0.011 115.438 115.700 -0.456 0.000 2.355 153 S HA -0.127 4.345 4.470 0.003 0.000 0.222 153 S C 2.029 176.635 174.600 0.011 0.000 1.031 153 S CA 1.336 59.542 58.200 0.010 0.000 0.993 153 S CB -0.448 62.856 63.200 0.173 0.000 0.859 153 S HN 0.530 nan 8.310 nan 0.000 0.453 154 G N 1.080 109.846 108.800 -0.056 0.000 2.450 154 G HA2 -0.107 3.855 3.960 0.003 0.000 0.220 154 G HA3 -0.107 3.855 3.960 0.003 0.000 0.220 154 G C 1.317 176.202 174.900 -0.024 0.000 1.130 154 G CA 0.786 45.868 45.100 -0.031 0.000 0.760 154 G HN 0.536 nan 8.290 nan 0.000 0.557 155 L N 0.737 121.919 121.223 -0.070 0.000 2.418 155 L HA 0.129 4.471 4.340 0.003 0.000 0.218 155 L C 2.571 179.445 176.870 0.006 0.000 1.125 155 L CA 0.935 55.745 54.840 -0.051 0.000 0.835 155 L CB 0.136 42.127 42.059 -0.113 0.000 0.953 155 L HN 0.466 nan 8.230 nan 0.000 0.454 156 S N -1.751 113.961 115.700 0.021 0.000 3.517 156 S HA 0.146 4.619 4.470 0.003 0.000 0.173 156 S C 1.442 176.146 174.600 0.173 0.000 0.785 156 S CA -0.230 58.038 58.200 0.112 0.000 0.932 156 S CB -0.569 62.645 63.200 0.023 0.000 1.213 156 S HN -0.031 nan 8.310 nan 0.000 0.772 157 F N 2.610 122.704 119.950 0.240 0.000 2.043 157 F HA 0.065 4.594 4.527 0.003 0.000 0.297 157 F C 2.711 178.483 175.800 -0.047 0.000 1.121 157 F CA 1.798 59.814 58.000 0.027 0.000 1.199 157 F CB -1.118 37.909 39.000 0.044 0.000 0.968 157 F HN 0.371 nan 8.300 nan 0.000 0.478 158 E N -0.335 119.978 120.200 0.188 0.000 2.204 158 E HA -0.114 4.238 4.350 0.003 0.000 0.194 158 E C 2.293 178.925 176.600 0.053 0.000 0.989 158 E CA 0.833 57.277 56.400 0.074 0.000 0.824 158 E CB -0.267 29.457 29.700 0.040 0.000 0.756 158 E HN 0.365 nan 8.360 nan 0.000 0.477 159 A N 0.983 123.849 122.820 0.077 0.000 1.897 159 A HA -0.139 4.183 4.320 0.003 0.000 0.215 159 A C 2.251 179.892 177.584 0.095 0.000 1.181 159 A CA 1.480 53.566 52.037 0.082 0.000 0.620 159 A CB -0.467 18.592 19.000 0.098 0.000 0.821 159 A HN 0.310 nan 8.150 nan 0.000 0.443 160 S N -0.262 115.489 115.700 0.085 0.000 2.515 160 S HA -0.054 4.418 4.470 0.003 0.000 0.231 160 S C 1.619 176.180 174.600 -0.066 0.000 0.987 160 S CA 1.010 59.227 58.200 0.028 0.000 0.936 160 S CB -0.679 62.355 63.200 -0.278 0.000 0.766 160 S HN 0.205 nan 8.310 nan 0.000 0.528 161 V N 2.385 122.258 119.914 -0.069 0.000 2.324 161 V HA -0.252 3.870 4.120 0.003 0.000 0.250 161 V C 3.149 179.239 176.094 -0.007 0.000 1.060 161 V CA 1.939 64.204 62.300 -0.059 0.000 1.042 161 V CB -1.588 30.213 31.823 -0.037 0.000 0.650 161 V HN 0.708 nan 8.190 nan 0.000 0.450 162 A N -0.647 122.201 122.820 0.047 0.000 1.902 162 A HA -0.136 4.186 4.320 0.003 0.000 0.217 162 A C 2.233 179.917 177.584 0.168 0.000 1.181 162 A CA 1.733 53.825 52.037 0.093 0.000 0.623 162 A CB -0.476 18.581 19.000 0.096 0.000 0.818 162 A HN 0.496 nan 8.150 nan 0.000 0.443 163 L N -0.840 120.525 121.223 0.236 0.000 2.017 163 L HA -0.210 4.132 4.340 0.003 0.000 0.208 163 L C 3.158 180.215 176.870 0.312 0.000 1.073 163 L CA 1.113 56.221 54.840 0.446 0.000 0.745 163 L CB -0.579 41.844 42.059 0.607 0.000 0.894 163 L HN 0.461 nan 8.230 nan 0.000 0.432 164 A N -0.035 122.785 122.820 0.000 0.000 1.865 164 A HA -0.282 4.040 4.320 0.003 0.000 0.217 164 A C 2.378 179.784 177.584 -0.297 0.000 1.191 164 A CA 1.993 53.710 52.037 -0.532 0.000 0.623 164 A CB -0.637 18.064 19.000 -0.498 0.000 0.826 164 A HN 0.312 nan 8.150 nan 0.000 0.444 165 R N -0.255 120.174 120.500 -0.118 0.000 2.094 165 R HA -0.152 4.190 4.340 0.003 0.000 0.239 165 R C 2.175 178.467 176.300 -0.013 0.000 1.137 165 R CA 2.031 58.095 56.100 -0.061 0.000 0.943 165 R CB -0.235 30.069 30.300 0.007 0.000 0.850 165 R HN 0.497 nan 8.270 nan 0.000 0.433 166 K N -0.961 119.519 120.400 0.134 0.000 2.211 166 K HA -0.176 4.146 4.320 0.003 0.000 0.203 166 K C 2.050 178.621 176.600 -0.047 0.000 1.050 166 K CA 1.006 57.480 56.287 0.312 0.000 0.945 166 K CB -0.233 32.608 32.500 0.569 0.000 0.732 166 K HN 0.444 nan 8.250 nan 0.000 0.451 167 H N 0.690 119.547 119.070 -0.355 0.000 2.307 167 H HA -0.006 4.552 4.556 0.003 0.000 0.303 167 H C 1.839 176.909 175.328 -0.430 0.000 1.073 167 H CA 1.523 57.190 56.048 -0.635 0.000 1.338 167 H CB 0.192 29.652 29.762 -0.502 0.000 1.389 167 H HN 0.135 nan 8.280 nan 0.000 0.503 168 A N 1.240 123.843 122.820 -0.363 0.000 2.024 168 A HA -0.097 4.225 4.320 0.003 0.000 0.220 168 A C 2.479 179.845 177.584 -0.363 0.000 1.164 168 A CA 1.205 53.038 52.037 -0.339 0.000 0.643 168 A CB -0.711 18.143 19.000 -0.243 0.000 0.806 168 A HN 0.456 nan 8.150 nan 0.000 0.451 169 L N -1.453 119.530 121.223 -0.400 0.000 2.612 169 L HA 0.242 4.584 4.340 0.003 0.000 0.230 169 L C 1.637 178.058 176.870 -0.748 0.000 1.140 169 L CA 0.468 54.997 54.840 -0.517 0.000 0.896 169 L CB -0.131 41.620 42.059 -0.513 0.000 1.065 169 L HN 0.562 nan 8.230 nan 0.000 0.447 170 G N -0.839 107.580 108.800 -0.636 0.000 2.176 170 G HA2 -0.331 3.631 3.960 0.003 0.000 0.253 170 G HA3 -0.331 3.631 3.960 0.003 0.000 0.253 170 G C 0.573 175.250 174.900 -0.372 0.000 0.979 170 G CA 0.156 44.951 45.100 -0.507 0.000 0.641 170 G HN 0.231 nan 8.290 nan 0.000 0.530 171 F N 0.237 120.101 119.950 -0.144 0.000 2.269 171 F HA 0.259 4.788 4.527 0.003 0.000 0.301 171 F C 1.362 177.257 175.800 0.159 0.000 1.082 171 F CA 1.200 59.218 58.000 0.029 0.000 1.360 171 F CB -0.485 38.593 39.000 0.130 0.000 1.041 171 F HN 0.623 nan 8.300 nan 0.000 0.512 172 Y N -3.408 117.016 120.300 0.208 0.000 2.592 172 Y HA 0.588 5.141 4.550 0.003 0.000 0.334 172 Y C -0.983 175.055 175.900 0.229 0.000 1.136 172 Y CA -1.996 56.223 58.100 0.198 0.000 1.042 172 Y CB 0.532 39.130 38.460 0.231 0.000 1.325 172 Y HN -0.339 nan 8.280 nan 0.000 0.457 173 Q N 2.310 122.310 119.800 0.333 0.000 2.256 173 Q HA 0.492 4.834 4.340 0.003 0.000 0.257 173 Q C -1.726 174.552 176.000 0.462 0.000 0.936 173 Q CA -0.858 55.152 55.803 0.344 0.000 0.903 173 Q CB 2.621 31.477 28.738 0.198 0.000 1.263 173 Q HN 0.786 nan 8.270 nan 0.000 0.440 174 L N 4.257 125.763 121.223 0.471 0.000 2.342 174 L HA 0.216 4.558 4.340 0.003 0.000 0.276 174 L C -0.421 176.547 176.870 0.164 0.000 0.997 174 L CA -0.540 54.490 54.840 0.318 0.000 0.838 174 L CB 1.234 43.503 42.059 0.350 0.000 1.224 174 L HN 0.564 nan 8.230 nan 0.000 0.416 175 D N 0.951 121.416 120.400 0.109 0.000 2.377 175 D HA 0.000 4.642 4.640 0.003 0.000 0.245 175 D C 0.680 176.975 176.300 -0.007 0.000 1.196 175 D CA -0.232 53.800 54.000 0.054 0.000 0.962 175 D CB 0.736 41.565 40.800 0.048 0.000 1.127 175 D HN 0.481 nan 8.370 nan 0.000 0.471 176 D N -0.738 119.649 120.400 -0.022 0.000 2.144 176 D HA -0.179 4.463 4.640 0.003 0.000 0.199 176 D C 1.112 177.363 176.300 -0.082 0.000 0.984 176 D CA 1.000 54.962 54.000 -0.064 0.000 0.834 176 D CB -0.108 40.665 40.800 -0.045 0.000 0.955 176 D HN 0.340 nan 8.370 nan 0.000 0.465 177 D N -0.254 120.114 120.400 -0.053 0.000 2.123 177 D HA -0.120 4.522 4.640 0.003 0.000 0.196 177 D C 1.922 178.180 176.300 -0.070 0.000 0.992 177 D CA 1.498 55.464 54.000 -0.057 0.000 0.833 177 D CB -0.391 40.389 40.800 -0.032 0.000 0.954 177 D HN 0.286 nan 8.370 nan 0.000 0.455 178 A N 0.386 123.176 122.820 -0.050 0.000 1.930 178 A HA -0.128 4.194 4.320 0.003 0.000 0.217 178 A C 2.155 179.676 177.584 -0.104 0.000 1.175 178 A CA 0.845 52.856 52.037 -0.044 0.000 0.627 178 A CB -0.602 18.407 19.000 0.016 0.000 0.815 178 A HN 0.208 nan 8.150 nan 0.000 0.443 179 L N -0.196 120.927 121.223 -0.167 0.000 2.027 179 L HA -0.107 4.235 4.340 0.003 0.000 0.206 179 L C 2.335 178.980 176.870 -0.374 0.000 1.074 179 L CA 2.530 57.176 54.840 -0.323 0.000 0.745 179 L CB -0.609 41.197 42.059 -0.421 0.000 0.898 179 L HN 0.489 nan 8.230 nan 0.000 0.433 180 E N -0.340 119.693 120.200 -0.279 0.000 2.153 180 E HA -0.170 4.182 4.350 0.003 0.000 0.194 180 E C 2.075 178.535 176.600 -0.234 0.000 0.988 180 E CA 1.385 57.623 56.400 -0.271 0.000 0.811 180 E CB -0.256 29.333 29.700 -0.186 0.000 0.746 180 E HN 0.486 nan 8.360 nan 0.000 0.466 181 A N 0.684 123.403 122.820 -0.167 0.000 1.898 181 A HA -0.000 4.322 4.320 0.003 0.000 0.216 181 A C 2.441 179.954 177.584 -0.118 0.000 1.181 181 A CA 1.914 53.883 52.037 -0.113 0.000 0.620 181 A CB -0.961 17.997 19.000 -0.070 0.000 0.819 181 A HN 0.381 nan 8.150 nan 0.000 0.442 182 A N 0.044 122.772 122.820 -0.154 0.000 1.902 182 A HA -0.094 4.228 4.320 0.003 0.000 0.217 182 A C 2.107 179.547 177.584 -0.241 0.000 1.181 182 A CA 1.540 53.511 52.037 -0.110 0.000 0.623 182 A CB -0.620 18.370 19.000 -0.017 0.000 0.818 182 A HN 0.498 nan 8.150 nan 0.000 0.443 183 I N -0.357 119.847 120.570 -0.610 0.000 2.226 183 I HA -0.230 3.942 4.170 0.003 0.000 0.245 183 I C 2.468 178.461 176.117 -0.207 0.000 1.100 183 I CA 1.335 62.163 61.300 -0.788 0.000 1.374 183 I CB -0.347 37.143 38.000 -0.850 0.000 1.057 183 I HN 0.305 nan 8.210 nan 0.000 0.413 184 E N 0.898 121.005 120.200 -0.154 0.000 2.110 184 E HA -0.187 4.165 4.350 0.003 0.000 0.193 184 E C 2.338 178.997 176.600 0.099 0.000 0.988 184 E CA 1.436 57.824 56.400 -0.020 0.000 0.804 184 E CB -0.250 29.421 29.700 -0.049 0.000 0.745 184 E HN 0.515 nan 8.360 nan 0.000 0.458 185 A N 1.573 124.426 122.820 0.055 0.000 1.898 185 A HA -0.169 4.153 4.320 0.003 0.000 0.216 185 A C 2.442 180.107 177.584 0.134 0.000 1.181 185 A CA 2.088 54.177 52.037 0.086 0.000 0.620 185 A CB -0.549 18.484 19.000 0.054 0.000 0.819 185 A HN 0.344 nan 8.150 nan 0.000 0.442 186 S N -1.552 114.260 115.700 0.186 0.000 2.383 186 S HA -0.211 4.261 4.470 0.003 0.000 0.227 186 S C 1.931 176.649 174.600 0.197 0.000 1.026 186 S CA 1.045 59.401 58.200 0.261 0.000 0.981 186 S CB -0.859 62.643 63.200 0.504 0.000 0.818 186 S HN 0.750 nan 8.310 nan 0.000 0.472 187 W N 2.755 124.011 121.300 -0.073 0.000 2.338 187 W HA -0.168 4.494 4.660 0.003 0.000 0.304 187 W C 0.978 177.437 176.519 -0.100 0.000 1.212 187 W CA 1.713 58.891 57.345 -0.279 0.000 1.264 187 W CB -0.404 28.900 29.460 -0.260 0.000 1.142 187 W HN 0.306 nan 8.180 nan 0.000 0.512 188 D N 0.546 121.035 120.400 0.148 0.000 2.182 188 D HA -0.167 4.475 4.640 0.003 0.000 0.201 188 D C 2.324 178.712 176.300 0.146 0.000 0.986 188 D CA 1.904 56.025 54.000 0.202 0.000 0.847 188 D CB -0.694 40.233 40.800 0.210 0.000 0.942 188 D HN 0.188 nan 8.370 nan 0.000 0.467 189 A N 0.805 123.640 122.820 0.024 0.000 1.933 189 A HA -0.124 4.198 4.320 0.003 0.000 0.218 189 A C 2.247 179.755 177.584 -0.127 0.000 1.175 189 A CA 1.358 53.380 52.037 -0.025 0.000 0.628 189 A CB -0.600 18.389 19.000 -0.020 0.000 0.814 189 A HN 0.457 nan 8.150 nan 0.000 0.444 190 I N -2.212 118.192 120.570 -0.276 0.000 3.854 190 I HA 0.306 4.479 4.170 0.003 0.000 0.312 190 I C 0.813 176.702 176.117 -0.380 0.000 1.273 190 I CA -0.406 60.635 61.300 -0.431 0.000 1.298 190 I CB -0.156 37.423 38.000 -0.701 0.000 1.071 190 I HN 0.297 nan 8.210 nan 0.000 0.428 191 I N 0.348 120.653 120.570 -0.441 0.000 2.612 191 I HA 0.391 4.563 4.170 0.003 0.000 0.295 191 I C -0.020 175.865 176.117 -0.386 0.000 1.011 191 I CA -0.591 60.457 61.300 -0.419 0.000 1.326 191 I CB 0.650 38.238 38.000 -0.687 0.000 1.427 191 I HN -0.048 nan 8.210 nan 0.000 0.537 192 K N 3.637 123.860 120.400 -0.295 0.000 2.295 192 K HA 0.301 4.623 4.320 0.003 0.000 0.270 192 K C -0.460 175.924 176.600 -0.359 0.000 1.011 192 K CA -0.242 55.916 56.287 -0.215 0.000 0.953 192 K CB 0.389 32.817 32.500 -0.120 0.000 0.956 192 K HN 0.564 nan 8.250 nan 0.000 0.477 193 H N 0.000 119.045 119.070 -0.042 0.000 2.539 193 H HA 0.000 4.558 4.556 0.004 0.000 0.296 193 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 193 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496