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 2ce3_1_J DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.588 174.600 -0.020 0.000 1.055 15 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 15 S CB 0.000 63.200 63.200 0.000 0.000 0.593 16 L N 3.108 124.310 121.223 -0.034 0.000 1.978 16 L HA -0.057 4.282 4.340 -0.002 0.000 0.218 16 L C 2.527 179.344 176.870 -0.088 0.000 1.075 16 L CA 3.127 57.931 54.840 -0.059 0.000 0.767 16 L CB -1.392 40.629 42.059 -0.065 0.000 0.890 16 L HN 1.010 nan 8.230 nan 0.000 0.434 17 T N -0.422 114.084 114.554 -0.079 0.000 2.597 17 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 17 T C 1.521 176.187 174.700 -0.056 0.000 1.053 17 T CA 1.807 63.842 62.100 -0.107 0.000 1.165 17 T CB -0.550 68.314 68.868 -0.007 0.000 0.863 17 T HN 0.448 nan 8.240 nan 0.000 0.427 18 D N 0.515 120.947 120.400 0.054 0.000 2.123 18 D HA -0.082 4.556 4.640 -0.002 0.000 0.196 18 D C 2.356 178.681 176.300 0.041 0.000 0.992 18 D CA 1.160 55.222 54.000 0.104 0.000 0.833 18 D CB -0.661 40.178 40.800 0.064 0.000 0.954 18 D HN 0.312 nan 8.370 nan 0.000 0.455 19 S N 0.040 115.730 115.700 -0.018 0.000 2.383 19 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 19 S C 2.168 176.720 174.600 -0.079 0.000 1.030 19 S CA 1.685 59.862 58.200 -0.038 0.000 1.002 19 S CB -0.241 62.931 63.200 -0.047 0.000 0.829 19 S HN 0.233 nan 8.310 nan 0.000 0.467 20 V N -0.961 118.849 119.914 -0.173 0.000 2.379 20 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 20 V C 1.903 177.847 176.094 -0.250 0.000 1.044 20 V CA 1.562 63.705 62.300 -0.262 0.000 1.036 20 V CB -1.560 30.022 31.823 -0.402 0.000 0.664 20 V HN 0.622 nan 8.190 nan 0.000 0.453 21 Y N 0.932 121.160 120.300 -0.120 0.000 2.207 21 Y HA -0.132 4.417 4.550 -0.002 0.000 0.287 21 Y C 2.944 178.821 175.900 -0.039 0.000 1.156 21 Y CA 2.004 60.040 58.100 -0.107 0.000 1.182 21 Y CB -0.138 38.259 38.460 -0.106 0.000 0.979 21 Y HN 0.305 nan 8.280 nan 0.000 0.521 22 E N 0.350 120.611 120.200 0.102 0.000 2.047 22 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 22 E C 2.215 178.841 176.600 0.043 0.000 0.987 22 E CA 0.963 57.402 56.400 0.066 0.000 0.799 22 E CB -0.100 29.623 29.700 0.039 0.000 0.752 22 E HN 0.459 nan 8.360 nan 0.000 0.449 23 R N 0.199 120.705 120.500 0.010 0.000 2.127 23 R HA -0.087 4.252 4.340 -0.002 0.000 0.238 23 R C 2.447 178.758 176.300 0.018 0.000 1.134 23 R CA 0.740 56.840 56.100 0.000 0.000 0.975 23 R CB -0.114 30.168 30.300 -0.030 0.000 0.865 23 R HN 0.196 nan 8.270 nan 0.000 0.447 24 L N -0.194 121.050 121.223 0.034 0.000 2.131 24 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 24 L C 2.087 179.029 176.870 0.119 0.000 1.087 24 L CA 0.361 55.248 54.840 0.079 0.000 0.767 24 L CB -0.225 41.901 42.059 0.112 0.000 0.917 24 L HN 0.179 nan 8.230 nan 0.000 0.441 25 L N -0.499 120.796 121.223 0.121 0.000 2.189 25 L HA -0.221 4.118 4.340 -0.002 0.000 0.214 25 L C 2.484 179.400 176.870 0.077 0.000 1.097 25 L CA 1.666 56.571 54.840 0.109 0.000 0.764 25 L CB -0.360 41.755 42.059 0.094 0.000 0.900 25 L HN 0.127 nan 8.230 nan 0.000 0.436 26 S N -0.877 114.858 115.700 0.060 0.000 2.414 26 S HA -0.038 4.431 4.470 -0.002 0.000 0.227 26 S C 1.436 176.062 174.600 0.044 0.000 1.022 26 S CA 0.692 58.918 58.200 0.043 0.000 0.958 26 S CB -0.198 63.020 63.200 0.029 0.000 0.797 26 S HN 0.463 nan 8.310 nan 0.000 0.493 27 E N 1.076 121.306 120.200 0.050 0.000 2.512 27 E HA 0.112 4.461 4.350 -0.002 0.000 0.195 27 E C -0.035 176.606 176.600 0.069 0.000 1.083 27 E CA -0.023 56.407 56.400 0.050 0.000 0.873 27 E CB -0.220 29.507 29.700 0.044 0.000 0.897 27 E HN 0.398 nan 8.360 nan 0.000 0.514 28 R N -0.134 120.412 120.500 0.078 0.000 3.532 28 R HA -0.159 4.180 4.340 -0.002 0.000 0.284 28 R C -0.418 175.952 176.300 0.117 0.000 1.140 28 R CA 0.403 56.554 56.100 0.085 0.000 0.768 28 R CB -2.275 28.065 30.300 0.067 0.000 1.252 28 R HN 0.171 nan 8.270 nan 0.000 0.454 29 I N 1.813 122.476 120.570 0.156 0.000 2.406 29 I HA 0.507 4.676 4.170 -0.002 0.000 0.290 29 I C 0.689 176.994 176.117 0.313 0.000 0.999 29 I CA -0.972 60.468 61.300 0.233 0.000 1.124 29 I CB 1.425 39.579 38.000 0.256 0.000 1.289 29 I HN 0.107 nan 8.210 nan 0.000 0.441 30 I N 1.438 122.190 120.570 0.303 0.000 3.108 30 I HA 0.655 4.823 4.170 -0.002 0.000 0.312 30 I C -1.663 174.656 176.117 0.336 0.000 1.095 30 I CA -0.803 60.702 61.300 0.342 0.000 1.000 30 I CB 2.607 40.716 38.000 0.181 0.000 1.229 30 I HN 0.236 nan 8.210 nan 0.000 0.454 31 F N 2.755 122.758 119.950 0.089 0.000 2.557 31 F HA 0.467 4.993 4.527 -0.002 0.000 0.316 31 F C -0.720 175.096 175.800 0.027 0.000 1.141 31 F CA -0.623 57.432 58.000 0.092 0.000 0.922 31 F CB 2.152 41.183 39.000 0.051 0.000 1.194 31 F HN 0.297 nan 8.300 nan 0.000 0.443 32 L N 3.986 125.302 121.223 0.156 0.000 2.353 32 L HA 0.541 4.880 4.340 -0.002 0.000 0.269 32 L C 0.631 177.591 176.870 0.150 0.000 1.085 32 L CA 0.208 55.120 54.840 0.120 0.000 0.938 32 L CB 0.251 42.361 42.059 0.085 0.000 1.312 32 L HN 0.712 nan 8.230 nan 0.000 0.429 33 G N 1.567 110.465 108.800 0.164 0.000 3.337 33 G HA2 0.306 4.265 3.960 -0.002 0.000 0.246 33 G HA3 0.306 4.265 3.960 -0.002 0.000 0.246 33 G C 0.246 175.207 174.900 0.101 0.000 1.131 33 G CA 0.612 45.821 45.100 0.180 0.000 0.773 33 G HN 0.651 nan 8.290 nan 0.000 0.544 34 S N -1.369 114.374 115.700 0.071 0.000 2.776 34 S HA 0.511 4.980 4.470 -0.002 0.000 0.292 34 S C -0.722 173.905 174.600 0.046 0.000 1.187 34 S CA -0.743 57.487 58.200 0.049 0.000 0.834 34 S CB 1.679 64.897 63.200 0.029 0.000 1.199 34 S HN 0.106 nan 8.310 nan 0.000 0.514 35 E N 0.258 120.479 120.200 0.035 0.000 2.452 35 E HA 0.261 4.609 4.350 -0.002 0.000 0.261 35 E C -0.885 175.737 176.600 0.036 0.000 0.987 35 E CA -0.343 56.077 56.400 0.034 0.000 0.926 35 E CB 0.469 30.183 29.700 0.025 0.000 0.934 35 E HN 0.454 nan 8.360 nan 0.000 0.452 36 V N 6.313 126.253 119.914 0.043 0.000 2.372 36 V HA 0.120 4.239 4.120 -0.002 0.000 0.261 36 V C 0.140 176.256 176.094 0.037 0.000 1.055 36 V CA -0.244 62.083 62.300 0.044 0.000 0.930 36 V CB -0.218 31.638 31.823 0.056 0.000 1.031 36 V HN 0.717 nan 8.190 nan 0.000 0.479 37 N N 2.662 121.380 118.700 0.031 0.000 3.100 37 N HA 0.367 5.106 4.740 -0.002 0.000 0.344 37 N C 0.416 175.941 175.510 0.026 0.000 1.413 37 N CA -0.847 52.219 53.050 0.026 0.000 0.752 37 N CB 0.634 39.133 38.487 0.021 0.000 1.519 37 N HN 0.117 nan 8.380 nan 0.000 0.620 38 D N -0.569 119.844 120.400 0.022 0.000 2.097 38 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 38 D C 1.306 177.617 176.300 0.019 0.000 0.984 38 D CA 1.128 55.141 54.000 0.021 0.000 0.826 38 D CB 0.025 40.836 40.800 0.018 0.000 0.973 38 D HN 0.506 nan 8.370 nan 0.000 0.460 39 E N 0.072 120.281 120.200 0.015 0.000 2.051 39 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 39 E C 2.298 178.906 176.600 0.012 0.000 0.991 39 E CA 0.440 56.847 56.400 0.012 0.000 0.799 39 E CB -0.234 29.471 29.700 0.009 0.000 0.748 39 E HN 0.253 nan 8.360 nan 0.000 0.449 40 I N 1.254 121.832 120.570 0.013 0.000 2.179 40 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 40 I C 2.393 178.523 176.117 0.022 0.000 1.088 40 I CA 1.399 62.707 61.300 0.013 0.000 1.357 40 I CB -0.615 37.395 38.000 0.016 0.000 1.051 40 I HN 0.011 nan 8.210 nan 0.000 0.409 41 A N 0.347 123.185 122.820 0.029 0.000 1.892 41 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 41 A C 2.161 179.764 177.584 0.032 0.000 1.188 41 A CA 2.239 54.298 52.037 0.037 0.000 0.631 41 A CB -0.920 18.104 19.000 0.040 0.000 0.822 41 A HN 0.476 nan 8.150 nan 0.000 0.447 42 N N -0.090 118.625 118.700 0.025 0.000 2.011 42 N HA -0.201 4.537 4.740 -0.002 0.000 0.199 42 N C 1.802 177.323 175.510 0.019 0.000 1.047 42 N CA 1.951 55.013 53.050 0.021 0.000 0.863 42 N CB -0.510 37.987 38.487 0.016 0.000 1.056 42 N HN 0.575 nan 8.380 nan 0.000 0.427 43 R N 0.018 120.527 120.500 0.015 0.000 2.120 43 R HA -0.051 4.288 4.340 -0.002 0.000 0.234 43 R C 2.124 178.435 176.300 0.017 0.000 1.123 43 R CA 0.637 56.744 56.100 0.011 0.000 0.975 43 R CB -0.370 29.930 30.300 -0.001 0.000 0.866 43 R HN 0.136 nan 8.270 nan 0.000 0.446 44 L N 0.056 121.294 121.223 0.024 0.000 2.044 44 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 44 L C 2.178 179.070 176.870 0.036 0.000 1.075 44 L CA 1.549 56.410 54.840 0.035 0.000 0.747 44 L CB -0.357 41.729 42.059 0.044 0.000 0.903 44 L HN 0.235 nan 8.230 nan 0.000 0.435 45 C N -0.930 118.391 119.300 0.034 0.000 2.413 45 C HA -0.208 4.251 4.460 -0.002 0.000 0.276 45 C C 2.996 178.000 174.990 0.024 0.000 1.236 45 C CA 0.640 59.675 59.018 0.029 0.000 1.735 45 C CB -1.563 26.194 27.740 0.028 0.000 2.031 45 C HN 0.679 nan 8.230 nan 0.000 0.474 46 A N -0.134 122.699 122.820 0.023 0.000 1.917 46 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 46 A C 2.068 179.667 177.584 0.025 0.000 1.182 46 A CA 2.082 54.131 52.037 0.021 0.000 0.633 46 A CB -0.710 18.302 19.000 0.019 0.000 0.819 46 A HN 0.763 nan 8.150 nan 0.000 0.448 47 Q N -0.775 119.043 119.800 0.030 0.000 2.079 47 Q HA -0.083 4.256 4.340 -0.002 0.000 0.200 47 Q C 2.050 178.073 176.000 0.039 0.000 0.974 47 Q CA 1.458 57.284 55.803 0.039 0.000 0.840 47 Q CB -0.272 28.496 28.738 0.049 0.000 0.898 47 Q HN 0.772 nan 8.270 nan 0.000 0.430 48 I N 0.095 120.685 120.570 0.034 0.000 2.113 48 I HA -0.292 3.877 4.170 -0.002 0.000 0.238 48 I C 1.883 178.013 176.117 0.021 0.000 1.070 48 I CA 0.649 61.965 61.300 0.028 0.000 1.332 48 I CB -0.296 37.717 38.000 0.021 0.000 1.044 48 I HN 0.224 nan 8.210 nan 0.000 0.402 49 L N 0.131 121.364 121.223 0.017 0.000 2.034 49 L HA -0.268 4.071 4.340 -0.002 0.000 0.217 49 L C 2.448 179.328 176.870 0.017 0.000 1.077 49 L CA 1.862 56.710 54.840 0.014 0.000 0.769 49 L CB -1.435 40.632 42.059 0.013 0.000 0.890 49 L HN 0.280 nan 8.230 nan 0.000 0.435 50 L N -1.012 120.224 121.223 0.021 0.000 2.017 50 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 50 L C 2.375 179.260 176.870 0.025 0.000 1.073 50 L CA 1.636 56.490 54.840 0.023 0.000 0.745 50 L CB -0.488 41.587 42.059 0.026 0.000 0.894 50 L HN 0.189 nan 8.230 nan 0.000 0.432 51 L N -0.739 120.501 121.223 0.030 0.000 2.141 51 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 51 L C 2.635 179.520 176.870 0.024 0.000 1.094 51 L CA 0.992 55.851 54.840 0.032 0.000 0.763 51 L CB -0.991 41.092 42.059 0.041 0.000 0.908 51 L HN 0.373 nan 8.230 nan 0.000 0.437 52 A N 0.199 123.031 122.820 0.020 0.000 1.930 52 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 52 A C 2.544 180.135 177.584 0.012 0.000 1.175 52 A CA 1.494 53.539 52.037 0.014 0.000 0.627 52 A CB -0.542 18.463 19.000 0.008 0.000 0.815 52 A HN 0.368 nan 8.150 nan 0.000 0.443 53 A N -0.375 122.452 122.820 0.013 0.000 1.969 53 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 53 A C 1.926 179.518 177.584 0.013 0.000 1.169 53 A CA 1.614 53.658 52.037 0.012 0.000 0.635 53 A CB -0.405 18.602 19.000 0.012 0.000 0.810 53 A HN 0.620 nan 8.150 nan 0.000 0.445 54 E N -1.229 118.981 120.200 0.016 0.000 2.107 54 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 54 E C -0.351 176.258 176.600 0.016 0.000 0.982 54 E CA 0.977 57.387 56.400 0.017 0.000 0.809 54 E CB 0.240 29.952 29.700 0.020 0.000 0.756 54 E HN 0.465 nan 8.360 nan 0.000 0.459 55 D N -1.804 118.606 120.400 0.016 0.000 2.312 55 D HA 0.148 4.787 4.640 -0.002 0.000 0.229 55 D C -0.344 175.965 176.300 0.015 0.000 1.337 55 D CA -0.063 53.947 54.000 0.016 0.000 0.964 55 D CB 0.898 41.709 40.800 0.018 0.000 1.456 55 D HN -0.002 nan 8.370 nan 0.000 0.547 56 A N 2.156 124.983 122.820 0.012 0.000 2.172 56 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 56 A C 1.838 179.428 177.584 0.010 0.000 1.154 56 A CA 1.645 53.688 52.037 0.009 0.000 0.701 56 A CB -0.072 18.932 19.000 0.006 0.000 0.789 56 A HN 0.470 nan 8.150 nan 0.000 0.465 57 S N -1.583 114.124 115.700 0.012 0.000 2.503 57 S HA 0.187 4.656 4.470 -0.002 0.000 0.215 57 S C 0.756 175.366 174.600 0.016 0.000 1.003 57 S CA -0.073 58.135 58.200 0.012 0.000 0.910 57 S CB 0.017 63.224 63.200 0.011 0.000 0.790 57 S HN 0.397 nan 8.310 nan 0.000 0.514 58 K N 1.520 121.931 120.400 0.019 0.000 2.123 58 K HA 0.316 4.635 4.320 -0.002 0.000 0.259 58 K C -1.180 175.437 176.600 0.029 0.000 0.960 58 K CA -0.643 55.659 56.287 0.025 0.000 0.872 58 K CB 0.847 33.362 32.500 0.026 0.000 1.079 58 K HN 0.166 nan 8.250 nan 0.000 0.440 59 D N 1.855 122.277 120.400 0.036 0.000 2.400 59 D HA 0.095 4.734 4.640 -0.002 0.000 0.238 59 D C -0.135 176.196 176.300 0.052 0.000 1.157 59 D CA 0.433 54.460 54.000 0.044 0.000 0.889 59 D CB 0.525 41.360 40.800 0.058 0.000 1.199 59 D HN 0.282 nan 8.370 nan 0.000 0.436 60 I N 0.795 121.398 120.570 0.054 0.000 2.441 60 I HA 0.174 4.343 4.170 -0.002 0.000 0.295 60 I C -0.139 176.027 176.117 0.082 0.000 0.994 60 I CA -0.493 60.846 61.300 0.065 0.000 1.144 60 I CB 1.648 39.678 38.000 0.051 0.000 1.314 60 I HN 0.054 nan 8.210 nan 0.000 0.445 61 S N 6.493 122.256 115.700 0.104 0.000 2.438 61 S HA 0.489 4.958 4.470 -0.002 0.000 0.316 61 S C -0.698 173.940 174.600 0.063 0.000 1.084 61 S CA -0.432 57.836 58.200 0.112 0.000 1.107 61 S CB 1.092 64.365 63.200 0.120 0.000 0.981 61 S HN 0.359 nan 8.310 nan 0.000 0.466 62 L N 5.029 126.251 121.223 -0.002 0.000 2.280 62 L HA 0.563 4.902 4.340 -0.002 0.000 0.287 62 L C -1.695 175.061 176.870 -0.191 0.000 1.023 62 L CA -0.473 54.346 54.840 -0.036 0.000 0.819 62 L CB 0.094 42.150 42.059 -0.006 0.000 1.212 62 L HN 0.532 nan 8.230 nan 0.000 0.420 63 Y N 5.536 125.630 120.300 -0.343 0.000 2.320 63 Y HA 0.571 5.120 4.550 -0.002 0.000 0.334 63 Y C 0.067 175.793 175.900 -0.289 0.000 1.055 63 Y CA -0.220 57.607 58.100 -0.455 0.000 1.143 63 Y CB 1.354 39.140 38.460 -1.123 0.000 1.193 63 Y HN 0.457 nan 8.280 nan 0.000 0.477 64 I N 3.548 124.131 120.570 0.022 0.000 2.406 64 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 64 I C -0.577 175.604 176.117 0.107 0.000 0.999 64 I CA -0.653 60.685 61.300 0.062 0.000 1.124 64 I CB 1.535 39.561 38.000 0.043 0.000 1.289 64 I HN 0.559 nan 8.210 nan 0.000 0.441 65 N N 4.128 122.902 118.700 0.125 0.000 2.751 65 N HA 0.243 4.982 4.740 -0.002 0.000 0.238 65 N C -1.693 173.878 175.510 0.101 0.000 1.351 65 N CA -0.141 52.983 53.050 0.123 0.000 0.751 65 N CB 1.251 39.833 38.487 0.157 0.000 1.342 65 N HN 0.537 nan 8.380 nan 0.000 0.540 66 S N 2.103 117.849 115.700 0.077 0.000 2.548 66 S HA 0.605 5.074 4.470 -0.002 0.000 0.276 66 S C -2.384 172.245 174.600 0.049 0.000 1.129 66 S CA -1.266 56.973 58.200 0.065 0.000 0.931 66 S CB 1.515 64.756 63.200 0.070 0.000 1.068 66 S HN 0.206 nan 8.310 nan 0.000 0.480 67 P HA 0.220 nan 4.420 nan 0.000 0.242 67 P C 0.997 178.318 177.300 0.034 0.000 1.197 67 P CA 1.116 64.228 63.100 0.020 0.000 0.765 67 P CB -0.487 31.218 31.700 0.007 0.000 0.936 68 G N -0.983 107.847 108.800 0.051 0.000 2.539 68 G HA2 0.140 4.099 3.960 -0.002 0.000 0.256 68 G HA3 0.140 4.099 3.960 -0.002 0.000 0.256 68 G C 0.159 175.093 174.900 0.057 0.000 1.233 68 G CA -0.308 44.831 45.100 0.065 0.000 0.936 68 G HN 0.666 nan 8.290 nan 0.000 0.571 69 G N -2.063 106.775 108.800 0.064 0.000 2.513 69 G HA2 0.572 4.531 3.960 -0.002 0.000 0.182 69 G HA3 0.572 4.531 3.960 -0.002 0.000 0.182 69 G C 0.189 175.123 174.900 0.056 0.000 1.190 69 G CA 0.961 46.094 45.100 0.056 0.000 0.987 69 G HN 2.327 nan 8.290 nan 0.000 0.479 70 S N -0.146 115.582 115.700 0.047 0.000 2.549 70 S HA 0.304 4.773 4.470 -0.002 0.000 0.283 70 S C 1.741 176.354 174.600 0.021 0.000 1.320 70 S CA -0.025 58.205 58.200 0.049 0.000 1.058 70 S CB 0.142 63.368 63.200 0.042 0.000 0.882 70 S HN 0.492 nan 8.310 nan 0.000 0.498 71 I N 4.115 124.693 120.570 0.013 0.000 2.226 71 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 71 I C 2.500 178.562 176.117 -0.092 0.000 1.100 71 I CA 1.179 62.421 61.300 -0.097 0.000 1.374 71 I CB -0.546 37.343 38.000 -0.185 0.000 1.057 71 I HN 0.678 nan 8.210 nan 0.000 0.413 72 S N 1.062 116.743 115.700 -0.031 0.000 2.359 72 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 72 S C 2.258 176.861 174.600 0.005 0.000 1.035 72 S CA 1.419 59.611 58.200 -0.014 0.000 1.018 72 S CB -0.544 62.665 63.200 0.015 0.000 0.876 72 S HN 0.556 nan 8.310 nan 0.000 0.448 73 A N 1.913 124.743 122.820 0.016 0.000 1.841 73 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 73 A C 2.448 180.058 177.584 0.042 0.000 1.199 73 A CA 1.913 53.968 52.037 0.030 0.000 0.621 73 A CB -1.707 17.312 19.000 0.032 0.000 0.835 73 A HN 0.533 nan 8.150 nan 0.000 0.445 74 G N -1.272 107.545 108.800 0.028 0.000 2.469 74 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.220 74 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.220 74 G C 1.471 176.428 174.900 0.095 0.000 1.136 74 G CA 1.725 46.857 45.100 0.055 0.000 0.759 74 G HN 0.401 nan 8.290 nan 0.000 0.562 75 M N 0.989 120.603 119.600 0.023 0.000 2.319 75 M HA 0.352 4.831 4.480 -0.002 0.000 0.265 75 M C 2.613 179.014 176.300 0.167 0.000 1.068 75 M CA 0.873 56.224 55.300 0.085 0.000 1.118 75 M CB -0.333 32.249 32.600 -0.029 0.000 1.395 75 M HN 0.238 nan 8.290 nan 0.000 0.435 76 A N -0.099 122.783 122.820 0.103 0.000 1.872 76 A HA -0.087 4.232 4.320 -0.002 0.000 0.214 76 A C 2.133 179.778 177.584 0.102 0.000 1.187 76 A CA 1.540 53.630 52.037 0.087 0.000 0.614 76 A CB -0.916 18.118 19.000 0.056 0.000 0.826 76 A HN 0.483 nan 8.150 nan 0.000 0.442 77 I N -1.648 118.993 120.570 0.119 0.000 2.151 77 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 77 I C 2.482 178.697 176.117 0.163 0.000 1.080 77 I CA 2.125 63.500 61.300 0.125 0.000 1.339 77 I CB -0.531 37.550 38.000 0.135 0.000 1.039 77 I HN 0.554 nan 8.210 nan 0.000 0.409 78 Y N 1.953 122.345 120.300 0.153 0.000 2.128 78 Y HA -0.336 4.213 4.550 -0.002 0.000 0.284 78 Y C 2.252 178.237 175.900 0.142 0.000 1.154 78 Y CA 1.910 60.136 58.100 0.209 0.000 1.149 78 Y CB -0.501 38.218 38.460 0.432 0.000 0.976 78 Y HN 0.196 nan 8.280 nan 0.000 0.505 79 D N -0.742 119.656 120.400 -0.003 0.000 2.149 79 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 79 D C 2.065 178.286 176.300 -0.132 0.000 0.990 79 D CA 1.991 55.922 54.000 -0.113 0.000 0.839 79 D CB -0.317 40.498 40.800 0.026 0.000 0.948 79 D HN 0.442 nan 8.370 nan 0.000 0.460 80 T N 0.548 115.065 114.554 -0.062 0.000 2.812 80 T HA -0.045 4.304 4.350 -0.002 0.000 0.264 80 T C 2.179 176.838 174.700 -0.069 0.000 1.042 80 T CA 0.652 62.727 62.100 -0.043 0.000 1.140 80 T CB -0.045 68.822 68.868 -0.002 0.000 0.870 80 T HN 0.127 nan 8.240 nan 0.000 0.445 81 M N 0.698 120.244 119.600 -0.090 0.000 2.065 81 M HA -0.124 4.355 4.480 -0.002 0.000 0.259 81 M C 2.493 178.699 176.300 -0.156 0.000 1.069 81 M CA 1.422 56.660 55.300 -0.104 0.000 1.110 81 M CB -0.785 31.760 32.600 -0.091 0.000 1.328 81 M HN 0.067 nan 8.290 nan 0.000 0.405 82 V N 0.680 120.420 119.914 -0.290 0.000 2.324 82 V HA -0.278 3.840 4.120 -0.002 0.000 0.250 82 V C 2.347 178.363 176.094 -0.129 0.000 1.060 82 V CA 1.976 64.125 62.300 -0.252 0.000 1.042 82 V CB -0.665 30.935 31.823 -0.372 0.000 0.650 82 V HN 0.455 nan 8.190 nan 0.000 0.450 83 L N 0.981 122.137 121.223 -0.111 0.000 2.046 83 L HA 0.141 4.480 4.340 -0.002 0.000 0.208 83 L C 1.563 178.407 176.870 -0.042 0.000 1.077 83 L CA 1.663 56.466 54.840 -0.061 0.000 0.747 83 L CB -0.797 41.234 42.059 -0.047 0.000 0.896 83 L HN 0.208 nan 8.230 nan 0.000 0.432 84 A N 0.167 122.961 122.820 -0.043 0.000 2.545 84 A HA 0.203 4.522 4.320 -0.002 0.000 0.253 84 A C -1.388 176.181 177.584 -0.024 0.000 1.074 84 A CA -0.477 51.545 52.037 -0.026 0.000 0.760 84 A CB -0.546 18.441 19.000 -0.021 0.000 1.005 84 A HN 0.379 nan 8.150 nan 0.000 0.506 85 P HA -0.069 nan 4.420 nan 0.000 0.216 85 P C 0.754 178.050 177.300 -0.008 0.000 1.153 85 P CA 1.143 64.236 63.100 -0.010 0.000 0.848 85 P CB -0.404 31.294 31.700 -0.004 0.000 0.787 86 C N -0.632 118.666 119.300 -0.003 0.000 2.649 86 C HA 0.316 4.775 4.460 -0.002 0.000 0.377 86 C C 0.506 175.495 174.990 -0.002 0.000 1.321 86 C CA -1.377 57.642 59.018 0.002 0.000 2.368 86 C CB -0.635 27.111 27.740 0.010 0.000 2.597 86 C HN 0.123 nan 8.230 nan 0.000 0.678 87 D N 0.719 121.121 120.400 0.003 0.000 2.424 87 D HA 0.364 5.003 4.640 -0.002 0.000 0.244 87 D C -0.127 176.176 176.300 0.005 0.000 1.134 87 D CA 0.522 54.522 54.000 0.000 0.000 0.881 87 D CB 0.403 41.209 40.800 0.010 0.000 1.191 87 D HN 0.524 nan 8.370 nan 0.000 0.445 88 I N 1.765 122.328 120.570 -0.011 0.000 2.382 88 I HA 0.367 4.536 4.170 -0.002 0.000 0.285 88 I C -0.016 176.088 176.117 -0.023 0.000 1.007 88 I CA -0.828 60.468 61.300 -0.008 0.000 1.142 88 I CB 1.576 39.563 38.000 -0.021 0.000 1.289 88 I HN 0.262 nan 8.210 nan 0.000 0.453 89 A N 4.707 127.535 122.820 0.012 0.000 2.301 89 A HA 0.721 5.040 4.320 -0.002 0.000 0.298 89 A C 0.200 177.739 177.584 -0.075 0.000 1.185 89 A CA -0.350 51.679 52.037 -0.013 0.000 0.830 89 A CB 0.515 19.579 19.000 0.107 0.000 1.112 89 A HN 0.700 nan 8.150 nan 0.000 0.508 90 T N -0.473 113.957 114.554 -0.207 0.000 2.888 90 T HA 0.689 5.038 4.350 -0.002 0.000 0.284 90 T C -0.962 173.517 174.700 -0.368 0.000 1.017 90 T CA -0.396 61.585 62.100 -0.199 0.000 1.022 90 T CB 0.829 69.608 68.868 -0.150 0.000 1.013 90 T HN 0.409 nan 8.240 nan 0.000 0.465 91 Y N 0.478 120.631 120.300 -0.245 0.000 2.329 91 Y HA 0.570 5.119 4.550 -0.002 0.000 0.328 91 Y C 0.318 176.170 175.900 -0.080 0.000 0.992 91 Y CA -1.332 56.647 58.100 -0.202 0.000 1.151 91 Y CB 1.673 39.775 38.460 -0.598 0.000 1.150 91 Y HN 1.031 nan 8.280 nan 0.000 0.450 92 A N 4.858 127.747 122.820 0.116 0.000 2.444 92 A HA 0.230 4.549 4.320 -0.002 0.000 0.287 92 A C 0.781 178.469 177.584 0.173 0.000 1.195 92 A CA -0.103 52.001 52.037 0.112 0.000 0.858 92 A CB 0.218 19.265 19.000 0.078 0.000 1.117 92 A HN 1.116 nan 8.150 nan 0.000 0.521 93 M N 2.743 122.450 119.600 0.178 0.000 2.557 93 M HA 0.213 4.692 4.480 -0.002 0.000 0.262 93 M C 1.397 177.797 176.300 0.167 0.000 1.168 93 M CA 1.861 57.285 55.300 0.207 0.000 1.194 93 M CB 0.298 33.042 32.600 0.240 0.000 1.311 93 M HN 0.704 nan 8.290 nan 0.000 0.489 94 G N 0.342 109.227 108.800 0.142 0.000 2.472 94 G HA2 0.265 4.224 3.960 -0.002 0.000 0.199 94 G HA3 0.265 4.224 3.960 -0.002 0.000 0.199 94 G C 0.012 174.974 174.900 0.105 0.000 1.547 94 G CA -0.188 44.984 45.100 0.120 0.000 0.701 94 G HN 0.360 nan 8.290 nan 0.000 0.623 95 M N 0.999 120.650 119.600 0.085 0.000 2.393 95 M HA 0.778 5.257 4.480 -0.002 0.000 0.316 95 M C -1.680 174.655 176.300 0.059 0.000 1.087 95 M CA -0.929 54.411 55.300 0.067 0.000 0.937 95 M CB 2.519 35.144 32.600 0.042 0.000 1.668 95 M HN 0.280 nan 8.290 nan 0.000 0.438 96 A N 4.065 126.909 122.820 0.041 0.000 2.536 96 A HA 0.817 5.136 4.320 -0.002 0.000 0.329 96 A C -0.827 176.758 177.584 0.002 0.000 1.321 96 A CA -0.523 51.523 52.037 0.015 0.000 0.804 96 A CB 0.224 19.210 19.000 -0.023 0.000 1.126 96 A HN 0.999 nan 8.150 nan 0.000 0.480 97 A N 1.954 124.793 122.820 0.031 0.000 2.318 97 A HA 0.839 5.158 4.320 -0.002 0.000 0.324 97 A C 0.783 178.413 177.584 0.076 0.000 1.170 97 A CA 0.391 52.455 52.037 0.046 0.000 0.810 97 A CB 0.714 19.732 19.000 0.030 0.000 1.198 97 A HN 2.342 nan 8.150 nan 0.000 0.484 98 S N 1.306 117.075 115.700 0.115 0.000 4.114 98 S HA -0.267 4.202 4.470 -0.002 0.000 0.618 98 S C 1.571 176.260 174.600 0.149 0.000 1.937 98 S CA 1.690 59.984 58.200 0.157 0.000 4.228 98 S CB -1.195 62.107 63.200 0.169 0.000 0.216 98 S HN 0.926 nan 8.310 nan 0.000 0.528 99 M N 1.931 121.602 119.600 0.118 0.000 2.279 99 M HA 0.008 4.487 4.480 -0.002 0.000 0.264 99 M C 2.337 178.744 176.300 0.178 0.000 1.062 99 M CA 2.115 57.493 55.300 0.129 0.000 1.099 99 M CB -2.336 30.299 32.600 0.058 0.000 1.394 99 M HN 0.735 nan 8.290 nan 0.000 0.426 100 G N 0.018 108.890 108.800 0.121 0.000 2.440 100 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 100 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 100 G C 1.526 176.469 174.900 0.072 0.000 1.154 100 G CA 0.958 46.113 45.100 0.092 0.000 0.767 100 G HN 0.488 nan 8.290 nan 0.000 0.552 101 E N 0.263 120.498 120.200 0.059 0.000 2.072 101 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 101 E C 2.139 178.792 176.600 0.089 0.000 0.985 101 E CA 0.709 57.092 56.400 -0.029 0.000 0.801 101 E CB -0.449 29.173 29.700 -0.131 0.000 0.750 101 E HN 0.370 nan 8.360 nan 0.000 0.452 102 F N 1.429 121.416 119.950 0.061 0.000 2.095 102 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 102 F C 2.295 178.129 175.800 0.057 0.000 1.104 102 F CA 1.477 59.556 58.000 0.131 0.000 1.232 102 F CB -0.267 38.806 39.000 0.122 0.000 0.987 102 F HN -0.018 nan 8.300 nan 0.000 0.475 103 L N -0.443 120.912 121.223 0.221 0.000 2.093 103 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 103 L C 2.390 179.209 176.870 -0.084 0.000 1.085 103 L CA 0.720 55.610 54.840 0.083 0.000 0.755 103 L CB -0.823 41.338 42.059 0.170 0.000 0.904 103 L HN 0.302 nan 8.230 nan 0.000 0.435 104 L N 0.676 121.862 121.223 -0.062 0.000 1.970 104 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 104 L C 2.635 179.394 176.870 -0.184 0.000 1.071 104 L CA 2.255 57.035 54.840 -0.101 0.000 0.751 104 L CB -0.836 41.183 42.059 -0.068 0.000 0.889 104 L HN 0.140 nan 8.230 nan 0.000 0.432 105 A N -0.664 122.046 122.820 -0.183 0.000 2.070 105 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 105 A C 2.269 179.422 177.584 -0.718 0.000 1.159 105 A CA 1.453 53.346 52.037 -0.241 0.000 0.656 105 A CB -1.113 17.906 19.000 0.031 0.000 0.800 105 A HN 0.622 nan 8.150 nan 0.000 0.453 106 A N -0.207 122.036 122.820 -0.961 0.000 2.239 106 A HA 0.409 4.728 4.320 -0.002 0.000 0.209 106 A C 1.421 178.679 177.584 -0.545 0.000 1.171 106 A CA 0.674 51.978 52.037 -1.222 0.000 0.768 106 A CB -1.027 17.498 19.000 -0.791 0.000 0.790 106 A HN 0.694 nan 8.150 nan 0.000 0.478 107 G N -0.554 108.020 108.800 -0.376 0.000 2.636 107 G HA2 0.364 4.323 3.960 -0.002 0.000 0.246 107 G HA3 0.364 4.323 3.960 -0.002 0.000 0.246 107 G C 0.120 174.893 174.900 -0.211 0.000 1.216 107 G CA 0.077 45.037 45.100 -0.233 0.000 0.854 107 G HN 0.226 nan 8.290 nan 0.000 0.572 108 T N 2.117 116.589 114.554 -0.138 0.000 2.866 108 T HA 0.084 4.433 4.350 -0.002 0.000 0.293 108 T C 0.607 175.233 174.700 -0.125 0.000 1.005 108 T CA 0.193 62.231 62.100 -0.104 0.000 1.162 108 T CB 0.202 69.033 68.868 -0.063 0.000 0.968 108 T HN 0.442 nan 8.240 nan 0.000 0.530 109 K N 2.613 122.948 120.400 -0.108 0.000 2.491 109 K HA 0.246 4.565 4.320 -0.002 0.000 0.279 109 K C 1.450 177.985 176.600 -0.108 0.000 1.026 109 K CA 0.462 56.679 56.287 -0.117 0.000 1.070 109 K CB 0.034 32.485 32.500 -0.081 0.000 0.887 109 K HN 0.966 nan 8.250 nan 0.000 0.481 110 G N 3.099 111.809 108.800 -0.149 0.000 2.313 110 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.215 110 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.215 110 G C 0.383 175.205 174.900 -0.129 0.000 1.023 110 G CA -0.182 44.857 45.100 -0.103 0.000 0.626 110 G HN 0.537 nan 8.290 nan 0.000 0.503 111 K N 0.794 121.075 120.400 -0.199 0.000 2.896 111 K HA 0.358 4.677 4.320 -0.002 0.000 0.210 111 K C 0.176 176.515 176.600 -0.435 0.000 1.116 111 K CA -0.318 55.820 56.287 -0.249 0.000 1.050 111 K CB 0.675 33.162 32.500 -0.022 0.000 0.812 111 K HN 0.235 nan 8.250 nan 0.000 0.462 112 R N 0.794 120.941 120.500 -0.588 0.000 2.343 112 R HA 0.352 4.691 4.340 -0.002 0.000 0.320 112 R C -1.086 174.853 176.300 -0.601 0.000 0.956 112 R CA -0.587 55.227 56.100 -0.475 0.000 0.836 112 R CB 0.929 31.043 30.300 -0.310 0.000 1.151 112 R HN 0.049 nan 8.270 nan 0.000 0.450 113 Y N 0.461 120.552 120.300 -0.349 0.000 2.485 113 Y HA 0.658 5.207 4.550 -0.002 0.000 0.345 113 Y C 0.094 175.939 175.900 -0.091 0.000 0.998 113 Y CA -1.119 56.852 58.100 -0.216 0.000 1.059 113 Y CB 2.222 40.475 38.460 -0.344 0.000 1.234 113 Y HN 0.563 nan 8.280 nan 0.000 0.461 114 A N 2.608 125.527 122.820 0.165 0.000 2.355 114 A HA 0.711 5.030 4.320 -0.002 0.000 0.317 114 A C -1.425 176.273 177.584 0.189 0.000 1.094 114 A CA -0.655 51.473 52.037 0.153 0.000 0.764 114 A CB 0.754 19.817 19.000 0.104 0.000 1.230 114 A HN 0.606 nan 8.150 nan 0.000 0.448 115 L N 2.913 124.254 121.223 0.197 0.000 2.452 115 L HA 0.318 4.657 4.340 -0.002 0.000 0.267 115 L C -1.313 175.640 176.870 0.139 0.000 1.188 115 L CA -1.295 53.657 54.840 0.188 0.000 0.821 115 L CB 0.152 42.335 42.059 0.207 0.000 1.102 115 L HN 0.488 nan 8.230 nan 0.000 0.470 116 P HA -0.159 nan 4.420 nan 0.000 0.217 116 P C 0.320 177.493 177.300 -0.212 0.000 1.148 116 P CA 1.624 64.691 63.100 -0.055 0.000 0.828 116 P CB 0.123 31.778 31.700 -0.074 0.000 0.783 117 H N -2.335 116.800 119.070 0.109 0.000 2.542 117 H HA 0.475 5.030 4.556 -0.002 0.000 0.283 117 H C 0.516 175.919 175.328 0.124 0.000 1.059 117 H CA -0.431 55.685 56.048 0.112 0.000 1.162 117 H CB -0.305 29.512 29.762 0.093 0.000 1.539 117 H HN 0.033 nan 8.280 nan 0.000 0.543 118 A N 1.568 124.504 122.820 0.193 0.000 2.540 118 A HA 0.223 4.541 4.320 -0.002 0.000 0.239 118 A C 0.239 177.933 177.584 0.184 0.000 1.061 118 A CA 0.031 52.169 52.037 0.169 0.000 0.758 118 A CB 0.148 19.235 19.000 0.145 0.000 0.991 118 A HN 0.474 nan 8.150 nan 0.000 0.502 119 R N 1.358 121.969 120.500 0.184 0.000 2.437 119 R HA 0.530 4.869 4.340 -0.002 0.000 0.310 119 R C -1.553 174.862 176.300 0.192 0.000 0.955 119 R CA -0.567 55.687 56.100 0.256 0.000 0.851 119 R CB 1.623 32.078 30.300 0.258 0.000 1.161 119 R HN 0.597 nan 8.270 nan 0.000 0.446 120 I N 3.950 124.650 120.570 0.218 0.000 2.339 120 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 120 I C -0.869 175.375 176.117 0.211 0.000 0.994 120 I CA -0.379 60.955 61.300 0.057 0.000 1.191 120 I CB 1.304 39.153 38.000 -0.251 0.000 1.343 120 I HN 0.307 nan 8.210 nan 0.000 0.458 121 L N 7.355 128.653 121.223 0.125 0.000 2.313 121 L HA 0.554 4.893 4.340 -0.002 0.000 0.283 121 L C -0.179 176.787 176.870 0.160 0.000 1.013 121 L CA -0.231 54.730 54.840 0.202 0.000 0.816 121 L CB 1.377 43.514 42.059 0.130 0.000 1.236 121 L HN 0.467 nan 8.230 nan 0.000 0.419 122 M N 2.583 122.336 119.600 0.254 0.000 2.342 122 M HA 0.488 4.966 4.480 -0.002 0.000 0.332 122 M C -0.780 175.708 176.300 0.313 0.000 1.166 122 M CA -0.515 54.950 55.300 0.274 0.000 1.086 122 M CB 1.342 34.145 32.600 0.339 0.000 1.541 122 M HN 0.544 nan 8.290 nan 0.000 0.462 123 H N 0.463 119.640 119.070 0.179 0.000 3.086 123 H HA 0.240 4.794 4.556 -0.003 0.000 0.353 123 H C -1.531 173.909 175.328 0.186 0.000 1.134 123 H CA -0.668 55.472 56.048 0.153 0.000 1.248 123 H CB 1.571 31.399 29.762 0.110 0.000 1.878 123 H HN 0.649 nan 8.280 nan 0.000 0.527 124 Q N 5.717 125.346 119.800 -0.284 0.000 2.296 124 Q HA 0.307 4.646 4.340 -0.002 0.000 0.263 124 Q C -2.205 173.571 176.000 -0.373 0.000 1.026 124 Q CA -1.372 54.344 55.803 -0.145 0.000 0.912 124 Q CB 0.728 29.446 28.738 -0.032 0.000 1.198 124 Q HN 0.481 nan 8.270 nan 0.000 0.407 137 A N 1.009 123.830 122.820 0.002 0.000 1.969 137 A HA 0.047 4.365 4.320 -0.002 0.000 0.218 137 A C 2.022 179.615 177.584 0.014 0.000 1.169 137 A CA 2.060 54.101 52.037 0.007 0.000 0.635 137 A CB -0.833 18.171 19.000 0.006 0.000 0.810 137 A HN 0.492 nan 8.150 nan 0.000 0.445 138 I N -0.373 120.205 120.570 0.013 0.000 2.286 138 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 138 I C 2.583 178.716 176.117 0.027 0.000 1.115 138 I CA 1.622 62.933 61.300 0.018 0.000 1.392 138 I CB -0.321 37.687 38.000 0.013 0.000 1.065 138 I HN 0.428 nan 8.210 nan 0.000 0.418 139 Q N -0.100 119.714 119.800 0.022 0.000 2.020 139 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 139 Q C 2.366 178.402 176.000 0.061 0.000 0.982 139 Q CA 2.209 58.031 55.803 0.031 0.000 0.838 139 Q CB -0.275 28.464 28.738 0.002 0.000 0.899 139 Q HN 0.586 nan 8.270 nan 0.000 0.423 140 A N 0.585 123.430 122.820 0.042 0.000 1.883 140 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 140 A C 1.852 179.503 177.584 0.112 0.000 1.186 140 A CA 1.777 53.857 52.037 0.071 0.000 0.624 140 A CB -0.753 18.267 19.000 0.033 0.000 0.822 140 A HN 0.488 nan 8.150 nan 0.000 0.444 141 E N -0.551 119.689 120.200 0.066 0.000 2.068 141 E HA -0.307 4.042 4.350 -0.002 0.000 0.207 141 E C 2.374 179.006 176.600 0.052 0.000 1.032 141 E CA 1.975 58.405 56.400 0.050 0.000 0.839 141 E CB -0.218 29.501 29.700 0.031 0.000 0.758 141 E HN 0.754 nan 8.360 nan 0.000 0.457 142 Q N -0.425 119.411 119.800 0.059 0.000 2.030 142 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 142 Q C 2.148 178.177 176.000 0.047 0.000 0.986 142 Q CA 1.586 57.416 55.803 0.044 0.000 0.843 142 Q CB -0.372 28.396 28.738 0.050 0.000 0.904 142 Q HN 0.292 nan 8.270 nan 0.000 0.420 143 F N 1.368 121.293 119.950 -0.042 0.000 2.091 143 F HA -0.294 4.233 4.527 0.001 0.000 0.299 143 F C 2.215 177.969 175.800 -0.075 0.000 1.103 143 F CA 1.564 59.528 58.000 -0.061 0.000 1.228 143 F CB -0.406 38.561 39.000 -0.055 0.000 0.984 143 F HN 0.039 nan 8.300 nan 0.000 0.477 144 A N -0.046 122.776 122.820 0.003 0.000 1.940 144 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 144 A C 2.342 179.833 177.584 -0.155 0.000 1.176 144 A CA 2.356 54.350 52.037 -0.073 0.000 0.631 144 A CB -1.659 17.363 19.000 0.035 0.000 0.814 144 A HN 0.558 nan 8.150 nan 0.000 0.446 145 V N -0.238 119.605 119.914 -0.119 0.000 2.548 145 V HA -0.129 3.990 4.120 -0.002 0.000 0.249 145 V C 2.171 178.159 176.094 -0.176 0.000 1.055 145 V CA 1.716 63.949 62.300 -0.111 0.000 1.065 145 V CB -0.714 31.073 31.823 -0.061 0.000 0.681 145 V HN 0.665 nan 8.190 nan 0.000 0.462 146 I N -1.493 118.926 120.570 -0.252 0.000 2.584 146 I HA -0.030 4.139 4.170 -0.002 0.000 0.255 146 I C 2.433 178.277 176.117 -0.454 0.000 1.145 146 I CA 1.841 62.962 61.300 -0.298 0.000 1.462 146 I CB -0.755 37.089 38.000 -0.260 0.000 1.102 146 I HN 0.276 nan 8.210 nan 0.000 0.433 147 K N 2.012 122.018 120.400 -0.656 0.000 2.097 147 K HA -0.249 4.070 4.320 -0.002 0.000 0.206 147 K C 2.233 178.472 176.600 -0.601 0.000 1.049 147 K CA 1.826 57.635 56.287 -0.798 0.000 0.933 147 K CB -0.065 31.873 32.500 -0.937 0.000 0.717 147 K HN 0.394 nan 8.250 nan 0.000 0.442 148 K N 0.603 120.815 120.400 -0.314 0.000 2.025 148 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 148 K C 1.969 178.517 176.600 -0.087 0.000 1.049 148 K CA 1.240 57.464 56.287 -0.104 0.000 0.933 148 K CB 0.046 32.514 32.500 -0.053 0.000 0.714 148 K HN 0.027 nan 8.250 nan 0.000 0.438 149 E N 0.712 120.825 120.200 -0.144 0.000 2.058 149 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 149 E C 1.876 178.398 176.600 -0.131 0.000 0.997 149 E CA 1.366 57.696 56.400 -0.116 0.000 0.801 149 E CB -0.184 29.444 29.700 -0.120 0.000 0.746 149 E HN 0.427 nan 8.360 nan 0.000 0.450 150 M N -0.384 119.068 119.600 -0.247 0.000 2.175 150 M HA -0.148 4.331 4.480 -0.002 0.000 0.264 150 M C 1.855 178.153 176.300 -0.003 0.000 1.063 150 M CA 1.184 56.318 55.300 -0.276 0.000 1.119 150 M CB -0.224 32.046 32.600 -0.550 0.000 1.377 150 M HN -0.031 nan 8.290 nan 0.000 0.415 151 F N 0.731 120.633 119.950 -0.080 0.000 2.126 151 F HA -0.180 4.345 4.527 -0.002 0.000 0.299 151 F C 2.747 178.514 175.800 -0.056 0.000 1.096 151 F CA 1.540 59.520 58.000 -0.033 0.000 1.255 151 F CB -1.293 37.682 39.000 -0.041 0.000 0.997 151 F HN 0.278 nan 8.300 nan 0.000 0.479 152 R N 0.337 120.899 120.500 0.104 0.000 2.081 152 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 152 R C 2.112 178.326 176.300 -0.143 0.000 1.131 152 R CA 1.349 57.437 56.100 -0.020 0.000 0.960 152 R CB -0.407 29.871 30.300 -0.037 0.000 0.856 152 R HN 0.296 nan 8.270 nan 0.000 0.436 153 L N 0.626 121.722 121.223 -0.211 0.000 2.179 153 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 153 L C 2.172 178.490 176.870 -0.921 0.000 1.096 153 L CA 0.631 55.071 54.840 -0.667 0.000 0.779 153 L CB -0.437 41.218 42.059 -0.674 0.000 0.922 153 L HN 0.198 nan 8.230 nan 0.000 0.443 154 N N 0.403 118.995 118.700 -0.180 0.000 2.104 154 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 154 N C 1.840 177.343 175.510 -0.013 0.000 1.024 154 N CA 1.598 54.698 53.050 0.084 0.000 0.853 154 N CB -0.174 38.527 38.487 0.357 0.000 1.008 154 N HN 0.338 nan 8.380 nan 0.000 0.424 155 A N 0.949 123.731 122.820 -0.063 0.000 1.851 155 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 155 A C 2.141 179.640 177.584 -0.141 0.000 1.195 155 A CA 1.908 53.885 52.037 -0.101 0.000 0.622 155 A CB -0.913 18.034 19.000 -0.088 0.000 0.831 155 A HN 0.510 nan 8.150 nan 0.000 0.444 156 E N -1.421 118.656 120.200 -0.204 0.000 2.160 156 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 156 E C 1.685 178.245 176.600 -0.067 0.000 0.991 156 E CA 1.302 57.598 56.400 -0.174 0.000 0.810 156 E CB -0.210 29.355 29.700 -0.225 0.000 0.742 156 E HN 0.540 nan 8.360 nan 0.000 0.466 157 F N 0.802 120.686 119.950 -0.110 0.000 2.113 157 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 157 F C 2.810 178.517 175.800 -0.156 0.000 1.103 157 F CA 1.740 59.656 58.000 -0.139 0.000 1.248 157 F CB -1.157 37.733 39.000 -0.184 0.000 0.999 157 F HN 0.154 nan 8.300 nan 0.000 0.475 158 T N -3.523 111.035 114.554 0.007 0.000 3.065 158 T HA 0.348 4.697 4.350 -0.002 0.000 0.252 158 T C 1.788 176.346 174.700 -0.237 0.000 1.099 158 T CA 0.575 62.559 62.100 -0.193 0.000 1.063 158 T CB -0.212 68.427 68.868 -0.382 0.000 0.948 158 T HN 0.455 nan 8.240 nan 0.000 0.506 159 G N 1.270 109.971 108.800 -0.166 0.000 2.155 159 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.257 159 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.257 159 G C 0.016 174.785 174.900 -0.218 0.000 0.983 159 G CA 0.084 45.083 45.100 -0.169 0.000 0.676 159 G HN 0.598 nan 8.290 nan 0.000 0.528 160 Q N 0.101 119.734 119.800 -0.278 0.000 2.317 160 Q HA 0.452 4.791 4.340 -0.002 0.000 0.229 160 Q C -2.193 173.693 176.000 -0.190 0.000 0.984 160 Q CA -1.513 54.106 55.803 -0.306 0.000 0.911 160 Q CB 0.575 29.041 28.738 -0.452 0.000 1.217 160 Q HN 0.262 nan 8.270 nan 0.000 0.501 161 P HA 0.118 nan 4.420 nan 0.000 0.278 161 P C 0.864 178.101 177.300 -0.106 0.000 1.238 161 P CA -0.390 62.642 63.100 -0.113 0.000 0.794 161 P CB 0.729 32.372 31.700 -0.094 0.000 0.955 162 I N 1.926 122.440 120.570 -0.093 0.000 2.248 162 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 162 I C 1.231 177.265 176.117 -0.138 0.000 1.107 162 I CA 2.104 63.343 61.300 -0.101 0.000 1.373 162 I CB -0.331 37.628 38.000 -0.069 0.000 1.055 162 I HN 0.362 nan 8.210 nan 0.000 0.418 163 E N 0.443 120.580 120.200 -0.104 0.000 2.070 163 E HA -0.288 4.061 4.350 -0.002 0.000 0.197 163 E C 2.236 178.778 176.600 -0.096 0.000 1.004 163 E CA 1.667 58.008 56.400 -0.099 0.000 0.805 163 E CB -0.336 29.326 29.700 -0.064 0.000 0.744 163 E HN 0.357 nan 8.360 nan 0.000 0.451 164 R N 0.340 120.800 120.500 -0.068 0.000 2.066 164 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 164 R C 2.042 178.350 176.300 0.014 0.000 1.131 164 R CA 1.059 57.151 56.100 -0.013 0.000 0.955 164 R CB -0.408 29.887 30.300 -0.009 0.000 0.851 164 R HN 0.110 nan 8.270 nan 0.000 0.432 165 I N 1.143 121.695 120.570 -0.029 0.000 2.145 165 I HA -0.302 3.867 4.170 -0.002 0.000 0.244 165 I C 2.273 178.260 176.117 -0.217 0.000 1.075 165 I CA 1.833 63.120 61.300 -0.021 0.000 1.332 165 I CB -1.224 36.741 38.000 -0.057 0.000 1.033 165 I HN 0.453 nan 8.210 nan 0.000 0.410 166 E N 0.734 120.664 120.200 -0.450 0.000 2.006 166 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 166 E C 2.318 178.776 176.600 -0.237 0.000 0.993 166 E CA 1.342 57.347 56.400 -0.658 0.000 0.808 166 E CB -0.054 29.278 29.700 -0.615 0.000 0.764 166 E HN 0.409 nan 8.360 nan 0.000 0.449 167 A N 1.177 123.923 122.820 -0.123 0.000 1.986 167 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 167 A C 1.767 179.362 177.584 0.018 0.000 1.171 167 A CA 2.070 54.088 52.037 -0.033 0.000 0.640 167 A CB -0.572 18.419 19.000 -0.016 0.000 0.811 167 A HN 0.298 nan 8.150 nan 0.000 0.451 168 D N -0.451 119.978 120.400 0.049 0.000 2.183 168 D HA -0.039 4.599 4.640 -0.002 0.000 0.203 168 D C 2.287 178.668 176.300 0.135 0.000 0.969 168 D CA 1.415 55.485 54.000 0.116 0.000 0.842 168 D CB -0.125 40.804 40.800 0.216 0.000 0.957 168 D HN 0.444 nan 8.370 nan 0.000 0.484 169 S N 0.613 116.388 115.700 0.124 0.000 2.357 169 S HA -0.119 4.350 4.470 -0.002 0.000 0.221 169 S C 1.449 176.125 174.600 0.125 0.000 1.031 169 S CA 0.683 58.985 58.200 0.171 0.000 0.982 169 S CB -0.202 63.143 63.200 0.242 0.000 0.853 169 S HN 0.135 nan 8.310 nan 0.000 0.458 170 D N 1.871 122.322 120.400 0.086 0.000 2.192 170 D HA -0.202 4.436 4.640 -0.002 0.000 0.189 170 D C 1.945 178.293 176.300 0.081 0.000 1.007 170 D CA 1.457 55.499 54.000 0.069 0.000 0.859 170 D CB -0.216 40.611 40.800 0.044 0.000 0.936 170 D HN 0.596 nan 8.370 nan 0.000 0.447 171 R N -0.118 120.432 120.500 0.083 0.000 2.359 171 R HA 0.082 4.421 4.340 -0.002 0.000 0.231 171 R C -0.280 176.087 176.300 0.112 0.000 0.913 171 R CA 0.181 56.331 56.100 0.083 0.000 1.075 171 R CB 0.119 30.453 30.300 0.057 0.000 1.087 171 R HN -0.148 nan 8.270 nan 0.000 0.515 172 D N 1.608 122.100 120.400 0.153 0.000 2.723 172 D HA -0.170 4.469 4.640 -0.002 0.000 0.236 172 D C -0.680 175.730 176.300 0.183 0.000 1.138 172 D CA 0.818 54.937 54.000 0.198 0.000 0.676 172 D CB -0.512 40.405 40.800 0.195 0.000 1.069 172 D HN 0.460 nan 8.370 nan 0.000 0.430 173 R N 0.658 121.241 120.500 0.139 0.000 2.623 173 R HA 0.177 4.516 4.340 -0.002 0.000 0.271 173 R C 0.486 176.823 176.300 0.062 0.000 1.043 173 R CA 0.224 56.330 56.100 0.011 0.000 1.083 173 R CB 0.454 30.709 30.300 -0.075 0.000 0.974 173 R HN 0.360 nan 8.270 nan 0.000 0.436 174 W N 4.173 125.270 121.300 -0.339 0.000 2.902 174 W HA 0.530 5.190 4.660 -0.001 0.000 0.346 174 W C -2.142 174.044 176.519 -0.555 0.000 1.139 174 W CA -1.343 55.866 57.345 -0.226 0.000 1.139 174 W CB 0.564 29.980 29.460 -0.073 0.000 1.439 174 W HN 0.325 nan 8.180 nan 0.000 0.558 175 F N 1.225 121.170 119.950 -0.009 0.000 2.565 175 F HA 0.403 4.929 4.527 -0.002 0.000 0.313 175 F C 0.896 176.668 175.800 -0.048 0.000 1.091 175 F CA -0.830 57.061 58.000 -0.182 0.000 0.915 175 F CB 2.025 41.008 39.000 -0.028 0.000 1.208 175 F HN 0.347 nan 8.300 nan 0.000 0.453 176 T N -1.046 113.501 114.554 -0.011 0.000 2.788 176 T HA 0.490 4.838 4.350 -0.002 0.000 0.287 176 T C 1.269 176.052 174.700 0.139 0.000 1.007 176 T CA -0.139 62.019 62.100 0.095 0.000 1.005 176 T CB 1.336 70.205 68.868 0.001 0.000 1.012 176 T HN 0.737 nan 8.240 nan 0.000 0.530 177 A N 1.095 123.980 122.820 0.109 0.000 1.892 177 A HA 0.021 4.340 4.320 -0.002 0.000 0.218 177 A C 2.660 180.293 177.584 0.081 0.000 1.188 177 A CA 2.286 54.378 52.037 0.092 0.000 0.631 177 A CB -1.638 17.396 19.000 0.056 0.000 0.822 177 A HN 1.262 nan 8.150 nan 0.000 0.447 178 A N -0.625 122.229 122.820 0.055 0.000 1.902 178 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 178 A C 1.925 179.556 177.584 0.078 0.000 1.181 178 A CA 1.690 53.756 52.037 0.047 0.000 0.623 178 A CB -0.510 18.503 19.000 0.021 0.000 0.818 178 A HN 0.642 nan 8.150 nan 0.000 0.443 179 E N -0.447 119.818 120.200 0.109 0.000 2.150 179 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 179 E C 2.177 178.970 176.600 0.321 0.000 0.985 179 E CA 0.821 57.343 56.400 0.204 0.000 0.814 179 E CB -0.196 29.603 29.700 0.165 0.000 0.752 179 E HN 0.631 nan 8.360 nan 0.000 0.466 180 A N 1.014 123.990 122.820 0.259 0.000 1.930 180 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 180 A C 2.078 179.736 177.584 0.123 0.000 1.176 180 A CA 0.443 52.603 52.037 0.205 0.000 0.632 180 A CB -0.373 18.756 19.000 0.215 0.000 0.819 180 A HN 0.234 nan 8.150 nan 0.000 0.445 181 L N -0.065 121.204 121.223 0.077 0.000 2.017 181 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 181 L C 2.606 179.467 176.870 -0.016 0.000 1.073 181 L CA 2.625 57.469 54.840 0.005 0.000 0.745 181 L CB -0.420 41.639 42.059 0.001 0.000 0.894 181 L HN 0.633 nan 8.230 nan 0.000 0.432 182 E N -0.530 119.687 120.200 0.028 0.000 2.118 182 E HA -0.341 4.008 4.350 -0.002 0.000 0.195 182 E C 1.929 178.534 176.600 0.009 0.000 0.992 182 E CA 1.894 58.308 56.400 0.024 0.000 0.804 182 E CB -0.616 29.123 29.700 0.065 0.000 0.741 182 E HN 0.598 nan 8.360 nan 0.000 0.458 183 Y N -0.797 119.409 120.300 -0.158 0.000 2.490 183 Y HA 0.209 4.758 4.550 -0.002 0.000 0.285 183 Y C 1.359 176.980 175.900 -0.464 0.000 1.117 183 Y CA 1.307 59.219 58.100 -0.313 0.000 1.262 183 Y CB 0.725 38.901 38.460 -0.473 0.000 1.043 183 Y HN 0.209 nan 8.280 nan 0.000 0.553 184 G N -1.555 107.076 108.800 -0.282 0.000 2.175 184 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.182 184 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.182 184 G C 0.580 175.330 174.900 -0.250 0.000 1.003 184 G CA 0.122 45.045 45.100 -0.295 0.000 0.666 184 G HN 0.301 nan 8.290 nan 0.000 0.506 185 F N 0.723 120.629 119.950 -0.073 0.000 2.259 185 F HA 0.329 4.855 4.527 -0.002 0.000 0.298 185 F C 1.688 177.400 175.800 -0.147 0.000 1.088 185 F CA 1.390 59.327 58.000 -0.104 0.000 1.358 185 F CB -0.041 38.874 39.000 -0.142 0.000 1.040 185 F HN 0.446 nan 8.300 nan 0.000 0.505 186 V N -4.401 115.517 119.914 0.006 0.000 3.130 186 V HA 0.449 4.567 4.120 -0.002 0.000 0.310 186 V C -0.124 175.840 176.094 -0.217 0.000 1.158 186 V CA -0.937 61.296 62.300 -0.113 0.000 1.029 186 V CB 2.120 33.902 31.823 -0.068 0.000 1.057 186 V HN -0.075 nan 8.190 nan 0.000 0.436 187 D N -0.696 119.481 120.400 -0.370 0.000 2.380 187 D HA 0.175 4.814 4.640 -0.002 0.000 0.212 187 D C 0.003 175.812 176.300 -0.819 0.000 1.021 187 D CA 0.912 54.556 54.000 -0.592 0.000 0.884 187 D CB 0.396 40.785 40.800 -0.684 0.000 1.001 187 D HN 0.710 nan 8.370 nan 0.000 0.506 188 H N -0.325 118.591 119.070 -0.257 0.000 2.895 188 H HA 0.483 5.038 4.556 -0.002 0.000 0.373 188 H C -0.494 174.836 175.328 0.003 0.000 1.174 188 H CA -0.565 55.410 56.048 -0.121 0.000 1.144 188 H CB 2.380 32.064 29.762 -0.130 0.000 1.793 188 H HN -0.177 nan 8.280 nan 0.000 0.551 189 I N 3.412 124.098 120.570 0.193 0.000 2.389 189 I HA 0.251 4.420 4.170 -0.002 0.000 0.288 189 I C 0.219 176.455 176.117 0.198 0.000 0.999 189 I CA -0.618 60.783 61.300 0.169 0.000 1.129 189 I CB 1.274 39.334 38.000 0.099 0.000 1.288 189 I HN 0.290 nan 8.210 nan 0.000 0.444 190 I N 3.763 124.468 120.570 0.225 0.000 2.428 190 I HA 0.706 4.875 4.170 -0.002 0.000 0.296 190 I C -0.089 176.105 176.117 0.129 0.000 0.985 190 I CA -0.118 61.294 61.300 0.187 0.000 1.260 190 I CB 1.459 39.571 38.000 0.186 0.000 1.389 190 I HN 0.435 nan 8.210 nan 0.000 0.484 191 T N 0.000 114.613 114.554 0.098 0.000 3.816 191 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 191 T CA 0.000 62.148 62.100 0.080 0.000 1.349 191 T CB 0.000 68.911 68.868 0.071 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658