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 3dbj_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVVTKSIVNA DAEARYLSPG ELDRIKNFVS TGERRLRIAQ TLTENRERIV DATA SEQUENCE KQAGDQLFQK RPDVVSPGGN XXAYGEEMTA TCLRDLDYYL RLVTYGIVAG DATA SEQUENCE DVTPIEEIGL VGVREMYNSL GTPIPAVAEG IRAMKNVACS LLSAEDAAXX DATA SEQUENCE XXXXXXXXEA GSYFDFVIGA MQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.453 174.600 -0.246 0.000 1.055 3 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 3 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 4 V N 0.882 120.553 119.914 -0.404 0.000 3.174 4 V HA 0.095 4.216 4.120 0.001 0.000 0.254 4 V C 2.196 178.156 176.094 -0.223 0.000 1.120 4 V CA 0.933 62.997 62.300 -0.394 0.000 1.114 4 V CB -0.283 31.134 31.823 -0.678 0.000 0.756 4 V HN 0.659 nan 8.190 nan 0.000 0.467 5 V N 0.342 120.148 119.914 -0.180 0.000 2.261 5 V HA -0.294 3.827 4.120 0.001 0.000 0.246 5 V C 2.743 178.784 176.094 -0.089 0.000 1.047 5 V CA 2.901 65.141 62.300 -0.101 0.000 1.015 5 V CB -0.765 31.016 31.823 -0.069 0.000 0.642 5 V HN 0.648 nan 8.190 nan 0.000 0.446 6 T N -1.077 113.421 114.554 -0.093 0.000 2.746 6 T HA -0.226 4.125 4.350 0.001 0.000 0.267 6 T C 1.943 176.597 174.700 -0.078 0.000 1.039 6 T CA 1.705 63.758 62.100 -0.077 0.000 1.142 6 T CB -0.190 68.635 68.868 -0.073 0.000 0.866 6 T HN 0.401 nan 8.240 nan 0.000 0.444 7 K N 0.204 120.545 120.400 -0.097 0.000 2.288 7 K HA 0.038 4.359 4.320 0.001 0.000 0.201 7 K C 2.523 179.079 176.600 -0.074 0.000 1.048 7 K CA 1.003 57.238 56.287 -0.086 0.000 0.956 7 K CB 0.032 32.469 32.500 -0.104 0.000 0.746 7 K HN 0.290 nan 8.250 nan 0.000 0.461 8 S N 1.021 116.674 115.700 -0.078 0.000 2.356 8 S HA -0.004 4.467 4.470 0.001 0.000 0.219 8 S C 1.861 176.431 174.600 -0.051 0.000 1.036 8 S CA 0.614 58.778 58.200 -0.059 0.000 0.965 8 S CB -0.094 63.072 63.200 -0.056 0.000 0.864 8 S HN 0.186 nan 8.310 nan 0.000 0.471 9 I N 1.651 122.188 120.570 -0.055 0.000 2.113 9 I HA -0.227 3.944 4.170 0.001 0.000 0.242 9 I C 2.258 178.342 176.117 -0.055 0.000 1.064 9 I CA 1.119 62.384 61.300 -0.057 0.000 1.320 9 I CB -0.761 37.205 38.000 -0.058 0.000 1.028 9 I HN 0.132 nan 8.210 nan 0.000 0.406 10 V N 1.173 121.057 119.914 -0.051 0.000 2.231 10 V HA -0.344 3.776 4.120 0.001 0.000 0.248 10 V C 2.151 178.221 176.094 -0.040 0.000 1.054 10 V CA 2.588 64.862 62.300 -0.044 0.000 1.015 10 V CB -0.942 30.856 31.823 -0.041 0.000 0.638 10 V HN 0.441 nan 8.190 nan 0.000 0.444 11 N N 0.175 118.853 118.700 -0.037 0.000 2.104 11 N HA -0.143 4.598 4.740 0.001 0.000 0.190 11 N C 1.772 177.265 175.510 -0.029 0.000 1.024 11 N CA 1.655 54.687 53.050 -0.030 0.000 0.853 11 N CB -0.545 37.925 38.487 -0.027 0.000 1.008 11 N HN 0.509 nan 8.380 nan 0.000 0.424 12 A N 0.227 123.025 122.820 -0.036 0.000 1.933 12 A HA -0.154 4.166 4.320 0.001 0.000 0.218 12 A C 1.912 179.466 177.584 -0.051 0.000 1.175 12 A CA 1.785 53.799 52.037 -0.039 0.000 0.628 12 A CB -0.645 18.327 19.000 -0.046 0.000 0.814 12 A HN 0.283 nan 8.150 nan 0.000 0.444 13 D N -0.360 120.005 120.400 -0.059 0.000 2.264 13 D HA 0.068 4.708 4.640 0.001 0.000 0.208 13 D C 1.846 178.120 176.300 -0.044 0.000 0.966 13 D CA 1.112 55.074 54.000 -0.063 0.000 0.864 13 D CB -0.111 40.651 40.800 -0.063 0.000 0.933 13 D HN 0.339 nan 8.370 nan 0.000 0.499 14 A N 0.080 122.879 122.820 -0.034 0.000 2.014 14 A HA -0.034 4.287 4.320 0.001 0.000 0.218 14 A C 1.770 179.343 177.584 -0.018 0.000 1.163 14 A CA 0.836 52.859 52.037 -0.024 0.000 0.652 14 A CB -0.168 18.820 19.000 -0.020 0.000 0.808 14 A HN 0.266 nan 8.150 nan 0.000 0.449 15 E N -0.909 119.280 120.200 -0.019 0.000 2.476 15 E HA 0.413 4.764 4.350 0.001 0.000 0.196 15 E C 0.348 176.942 176.600 -0.011 0.000 1.029 15 E CA 0.179 56.574 56.400 -0.010 0.000 0.896 15 E CB 0.141 29.839 29.700 -0.004 0.000 1.012 15 E HN 0.616 nan 8.360 nan 0.000 0.475 16 A N 2.104 124.909 122.820 -0.025 0.000 2.560 16 A HA -0.271 4.049 4.320 0.001 0.000 0.299 16 A C -0.094 177.474 177.584 -0.027 0.000 1.484 16 A CA 1.181 53.198 52.037 -0.033 0.000 0.749 16 A CB -1.431 17.558 19.000 -0.018 0.000 1.072 16 A HN 0.291 nan 8.150 nan 0.000 0.426 17 R N -2.069 118.407 120.500 -0.041 0.000 2.764 17 R HA 0.533 4.874 4.340 0.001 0.000 0.270 17 R C -0.935 175.337 176.300 -0.048 0.000 1.014 17 R CA -0.961 55.142 56.100 0.005 0.000 0.904 17 R CB 0.830 31.164 30.300 0.057 0.000 1.236 17 R HN 0.293 nan 8.270 nan 0.000 0.466 18 Y N 1.471 121.768 120.300 -0.005 0.000 2.480 18 Y HA 0.045 4.596 4.550 0.001 0.000 0.338 18 Y C 1.036 176.933 175.900 -0.006 0.000 1.220 18 Y CA 0.078 58.175 58.100 -0.005 0.000 1.430 18 Y CB 0.416 38.873 38.460 -0.004 0.000 1.311 18 Y HN 0.206 nan 8.280 nan 0.000 0.575 19 L N 3.199 124.477 121.223 0.093 0.000 2.578 19 L HA -0.034 4.306 4.340 0.001 0.000 0.279 19 L C 0.803 177.716 176.870 0.071 0.000 1.227 19 L CA -0.022 54.851 54.840 0.055 0.000 0.900 19 L CB -0.148 41.933 42.059 0.037 0.000 1.144 19 L HN 0.750 nan 8.230 nan 0.000 0.496 20 S N 3.992 119.719 115.700 0.046 0.000 2.584 20 S HA 0.184 4.655 4.470 0.001 0.000 0.270 20 S C -1.269 173.353 174.600 0.036 0.000 1.346 20 S CA -1.118 57.106 58.200 0.041 0.000 1.018 20 S CB 1.002 64.219 63.200 0.028 0.000 0.899 20 S HN 0.549 nan 8.310 nan 0.000 0.542 21 P HA -0.072 nan 4.420 nan 0.000 0.216 21 P C 1.650 178.966 177.300 0.027 0.000 1.150 21 P CA 1.890 65.007 63.100 0.027 0.000 0.843 21 P CB -0.687 31.025 31.700 0.021 0.000 0.787 22 G N 0.556 109.371 108.800 0.025 0.000 2.418 22 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 22 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 22 G C 1.522 176.439 174.900 0.029 0.000 1.158 22 G CA 0.641 45.757 45.100 0.026 0.000 0.771 22 G HN 0.318 nan 8.290 nan 0.000 0.545 23 E N 0.267 120.481 120.200 0.023 0.000 2.031 23 E HA -0.056 4.294 4.350 0.001 0.000 0.193 23 E C 2.591 179.205 176.600 0.023 0.000 0.994 23 E CA 0.673 57.082 56.400 0.016 0.000 0.800 23 E CB -0.299 29.405 29.700 0.006 0.000 0.752 23 E HN 0.364 nan 8.360 nan 0.000 0.447 24 L N 1.109 122.349 121.223 0.028 0.000 2.079 24 L HA -0.229 4.112 4.340 0.001 0.000 0.210 24 L C 2.101 178.996 176.870 0.042 0.000 1.081 24 L CA 1.244 56.104 54.840 0.033 0.000 0.752 24 L CB -0.459 41.621 42.059 0.034 0.000 0.896 24 L HN 0.101 nan 8.230 nan 0.000 0.433 25 D N -0.331 120.094 120.400 0.042 0.000 2.182 25 D HA -0.155 4.485 4.640 0.001 0.000 0.201 25 D C 2.332 178.675 176.300 0.071 0.000 0.986 25 D CA 1.049 55.078 54.000 0.047 0.000 0.847 25 D CB 0.157 40.981 40.800 0.040 0.000 0.942 25 D HN 0.208 nan 8.370 nan 0.000 0.467 26 R N 0.107 120.655 120.500 0.081 0.000 2.052 26 R HA 0.034 4.374 4.340 0.001 0.000 0.226 26 R C 2.587 178.996 176.300 0.180 0.000 1.145 26 R CA 1.242 57.425 56.100 0.139 0.000 0.952 26 R CB -0.599 29.761 30.300 0.100 0.000 0.847 26 R HN 0.337 nan 8.270 nan 0.000 0.431 27 I N -0.320 120.304 120.570 0.089 0.000 2.530 27 I HA -0.204 3.966 4.170 0.001 0.000 0.257 27 I C 2.251 178.441 176.117 0.123 0.000 1.179 27 I CA 1.522 62.872 61.300 0.082 0.000 1.440 27 I CB -0.311 37.700 38.000 0.018 0.000 1.087 27 I HN 0.091 nan 8.210 nan 0.000 0.440 28 K N 1.638 122.098 120.400 0.100 0.000 2.007 28 K HA -0.104 4.216 4.320 0.001 0.000 0.206 28 K C 1.781 178.434 176.600 0.089 0.000 1.047 28 K CA 1.357 57.691 56.287 0.079 0.000 0.937 28 K CB -0.062 32.471 32.500 0.055 0.000 0.718 28 K HN 0.316 nan 8.250 nan 0.000 0.438 29 N N -0.165 118.594 118.700 0.099 0.000 2.521 29 N HA -0.061 4.680 4.740 0.001 0.000 0.188 29 N C 0.858 176.389 175.510 0.036 0.000 1.146 29 N CA 0.562 53.645 53.050 0.055 0.000 0.893 29 N CB 0.175 38.683 38.487 0.034 0.000 0.975 29 N HN 0.153 nan 8.380 nan 0.000 0.451 30 F N -0.240 119.716 119.950 0.010 0.000 2.505 30 F HA 0.094 4.622 4.527 0.002 0.000 0.289 30 F C 2.011 177.816 175.800 0.009 0.000 1.101 30 F CA 0.208 58.215 58.000 0.011 0.000 1.446 30 F CB 0.321 39.327 39.000 0.011 0.000 1.123 30 F HN -0.201 nan 8.300 nan 0.000 0.564 31 V N -0.481 119.545 119.914 0.186 0.000 3.041 31 V HA -0.170 3.951 4.120 0.001 0.000 0.260 31 V C 2.161 178.288 176.094 0.055 0.000 1.105 31 V CA 1.717 64.082 62.300 0.110 0.000 1.125 31 V CB -0.774 31.096 31.823 0.079 0.000 0.730 31 V HN 0.444 nan 8.190 nan 0.000 0.479 32 S N -1.777 113.943 115.700 0.032 0.000 2.527 32 S HA -0.092 4.378 4.470 0.001 0.000 0.222 32 S C 1.766 176.352 174.600 -0.024 0.000 0.985 32 S CA 1.184 59.386 58.200 0.002 0.000 0.921 32 S CB -0.036 63.162 63.200 -0.004 0.000 0.772 32 S HN 0.458 nan 8.310 nan 0.000 0.529 33 T N 0.589 115.113 114.554 -0.049 0.000 3.060 33 T HA 0.326 4.677 4.350 0.001 0.000 0.249 33 T C 1.668 176.346 174.700 -0.036 0.000 1.079 33 T CA 0.656 62.706 62.100 -0.084 0.000 1.013 33 T CB -0.669 68.070 68.868 -0.215 0.000 0.975 33 T HN 0.545 nan 8.240 nan 0.000 0.518 34 G N 1.278 110.079 108.800 0.003 0.000 2.545 34 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 34 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 34 G C 1.239 176.145 174.900 0.009 0.000 1.218 34 G CA 1.254 46.367 45.100 0.021 0.000 0.787 34 G HN 0.607 nan 8.290 nan 0.000 0.571 35 E N 0.308 120.511 120.200 0.005 0.000 2.136 35 E HA -0.344 4.007 4.350 0.001 0.000 0.208 35 E C 2.442 179.042 176.600 -0.000 0.000 1.035 35 E CA 1.880 58.281 56.400 0.003 0.000 0.838 35 E CB -0.202 29.498 29.700 0.001 0.000 0.748 35 E HN 0.521 nan 8.360 nan 0.000 0.459 36 R N 0.365 120.861 120.500 -0.006 0.000 2.075 36 R HA -0.175 4.165 4.340 0.001 0.000 0.230 36 R C 2.515 178.812 176.300 -0.005 0.000 1.140 36 R CA 1.908 58.004 56.100 -0.007 0.000 0.928 36 R CB -0.343 29.948 30.300 -0.015 0.000 0.834 36 R HN 0.095 nan 8.270 nan 0.000 0.429 37 R N 0.520 121.015 120.500 -0.008 0.000 2.159 37 R HA -0.213 4.128 4.340 0.001 0.000 0.249 37 R C 2.494 178.789 176.300 -0.008 0.000 1.136 37 R CA 2.342 58.436 56.100 -0.009 0.000 0.951 37 R CB -0.953 29.349 30.300 0.003 0.000 0.876 37 R HN 0.343 nan 8.270 nan 0.000 0.440 38 L N 0.187 121.411 121.223 0.001 0.000 2.127 38 L HA -0.168 4.172 4.340 0.001 0.000 0.211 38 L C 2.894 179.767 176.870 0.005 0.000 1.089 38 L CA 1.244 56.086 54.840 0.004 0.000 0.757 38 L CB -0.500 41.564 42.059 0.008 0.000 0.899 38 L HN 0.251 nan 8.230 nan 0.000 0.434 39 R N 0.940 121.442 120.500 0.004 0.000 2.073 39 R HA -0.174 4.167 4.340 0.001 0.000 0.234 39 R C 2.309 178.614 176.300 0.008 0.000 1.134 39 R CA 1.601 57.705 56.100 0.006 0.000 0.952 39 R CB -0.244 30.059 30.300 0.005 0.000 0.850 39 R HN 0.307 nan 8.270 nan 0.000 0.433 40 I N 0.779 121.353 120.570 0.006 0.000 2.179 40 I HA -0.262 3.908 4.170 0.001 0.000 0.242 40 I C 2.625 178.748 176.117 0.011 0.000 1.088 40 I CA 1.375 62.682 61.300 0.012 0.000 1.357 40 I CB -0.464 37.542 38.000 0.009 0.000 1.051 40 I HN 0.312 nan 8.210 nan 0.000 0.409 41 A N 0.123 122.941 122.820 -0.003 0.000 1.877 41 A HA -0.295 4.025 4.320 0.001 0.000 0.216 41 A C 2.228 179.820 177.584 0.012 0.000 1.186 41 A CA 1.959 53.995 52.037 -0.003 0.000 0.620 41 A CB -0.672 18.325 19.000 -0.004 0.000 0.822 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 Q N -0.646 119.162 119.800 0.014 0.000 2.096 42 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 42 Q C 2.133 178.143 176.000 0.018 0.000 0.982 42 Q CA 2.591 58.404 55.803 0.016 0.000 0.850 42 Q CB -0.946 27.801 28.738 0.014 0.000 0.901 42 Q HN 0.553 nan 8.270 nan 0.000 0.422 43 T N -0.543 114.022 114.554 0.018 0.000 2.821 43 T HA -0.037 4.314 4.350 0.001 0.000 0.267 43 T C 1.573 176.289 174.700 0.027 0.000 1.046 43 T CA 1.180 63.292 62.100 0.020 0.000 1.139 43 T CB -0.150 68.730 68.868 0.020 0.000 0.871 43 T HN 0.301 nan 8.240 nan 0.000 0.454 44 L N 0.518 121.762 121.223 0.036 0.000 2.093 44 L HA -0.014 4.326 4.340 0.001 0.000 0.208 44 L C 2.915 179.808 176.870 0.038 0.000 1.085 44 L CA 1.685 56.555 54.840 0.051 0.000 0.755 44 L CB -1.011 41.095 42.059 0.078 0.000 0.904 44 L HN 0.329 nan 8.230 nan 0.000 0.435 45 T N -1.016 113.553 114.554 0.026 0.000 3.113 45 T HA -0.094 4.257 4.350 0.001 0.000 0.263 45 T C 1.453 176.165 174.700 0.020 0.000 1.143 45 T CA 0.941 63.054 62.100 0.021 0.000 1.090 45 T CB -0.037 68.842 68.868 0.019 0.000 0.922 45 T HN 0.400 nan 8.240 nan 0.000 0.521 46 E N 0.256 120.468 120.200 0.020 0.000 2.364 46 E HA 0.124 4.475 4.350 0.001 0.000 0.196 46 E C 1.176 177.785 176.600 0.015 0.000 0.990 46 E CA 0.171 56.580 56.400 0.016 0.000 0.886 46 E CB 0.273 29.981 29.700 0.014 0.000 0.866 46 E HN 0.440 nan 8.360 nan 0.000 0.493 47 N N 1.126 119.837 118.700 0.018 0.000 2.187 47 N HA 0.022 4.763 4.740 0.001 0.000 0.212 47 N C 1.325 176.846 175.510 0.019 0.000 1.152 47 N CA 0.030 53.089 53.050 0.015 0.000 0.872 47 N CB 0.413 38.908 38.487 0.013 0.000 1.025 47 N HN 0.197 nan 8.380 nan 0.000 0.514 48 R N 1.194 121.709 120.500 0.025 0.000 2.133 48 R HA -0.101 4.239 4.340 0.001 0.000 0.247 48 R C 1.466 177.779 176.300 0.021 0.000 1.151 48 R CA 1.184 57.302 56.100 0.030 0.000 0.971 48 R CB -0.297 30.020 30.300 0.027 0.000 0.866 48 R HN 0.080 nan 8.270 nan 0.000 0.447 49 E N 0.970 121.178 120.200 0.014 0.000 2.023 49 E HA -0.179 4.172 4.350 0.001 0.000 0.196 49 E C 2.223 178.824 176.600 0.001 0.000 1.003 49 E CA 1.703 58.108 56.400 0.008 0.000 0.809 49 E CB -0.040 29.664 29.700 0.007 0.000 0.755 49 E HN 0.500 nan 8.360 nan 0.000 0.449 50 R N 0.096 120.596 120.500 -0.000 0.000 2.057 50 R HA -0.006 4.335 4.340 0.001 0.000 0.229 50 R C 2.667 178.959 176.300 -0.013 0.000 1.136 50 R CA 0.970 57.066 56.100 -0.008 0.000 0.952 50 R CB -0.528 29.767 30.300 -0.007 0.000 0.848 50 R HN 0.192 nan 8.270 nan 0.000 0.430 51 I N 1.054 121.620 120.570 -0.006 0.000 2.290 51 I HA -0.318 3.852 4.170 0.001 0.000 0.253 51 I C 2.150 178.259 176.117 -0.013 0.000 1.112 51 I CA 1.338 62.632 61.300 -0.009 0.000 1.377 51 I CB -0.277 37.732 38.000 0.014 0.000 1.060 51 I HN 0.015 nan 8.210 nan 0.000 0.428 52 V N 0.180 120.090 119.914 -0.005 0.000 2.535 52 V HA -0.189 3.932 4.120 0.001 0.000 0.246 52 V C 2.404 178.465 176.094 -0.055 0.000 1.045 52 V CA 1.454 63.745 62.300 -0.015 0.000 1.058 52 V CB -0.512 31.312 31.823 0.001 0.000 0.689 52 V HN 0.355 nan 8.190 nan 0.000 0.461 53 K N 0.798 121.170 120.400 -0.046 0.000 1.973 53 K HA -0.258 4.063 4.320 0.001 0.000 0.212 53 K C 2.393 178.941 176.600 -0.086 0.000 1.047 53 K CA 2.157 58.407 56.287 -0.060 0.000 0.937 53 K CB -0.248 32.232 32.500 -0.033 0.000 0.721 53 K HN 0.675 nan 8.250 nan 0.000 0.440 54 Q N -0.227 119.534 119.800 -0.065 0.000 2.124 54 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 54 Q C 1.966 177.907 176.000 -0.098 0.000 0.977 54 Q CA 1.424 57.185 55.803 -0.070 0.000 0.850 54 Q CB -0.388 28.321 28.738 -0.049 0.000 0.901 54 Q HN 0.330 nan 8.270 nan 0.000 0.429 55 A N 1.639 124.401 122.820 -0.097 0.000 2.019 55 A HA -0.059 4.262 4.320 0.001 0.000 0.219 55 A C 2.336 179.814 177.584 -0.178 0.000 1.164 55 A CA 1.470 53.442 52.037 -0.109 0.000 0.644 55 A CB -1.118 17.833 19.000 -0.081 0.000 0.805 55 A HN 0.580 nan 8.150 nan 0.000 0.449 56 G N -0.327 108.334 108.800 -0.232 0.000 2.403 56 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 56 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 56 G C 1.130 175.652 174.900 -0.630 0.000 1.154 56 G CA 1.051 45.874 45.100 -0.462 0.000 0.784 56 G HN 0.490 nan 8.290 nan 0.000 0.538 57 D N 0.682 120.896 120.400 -0.310 0.000 2.091 57 D HA -0.090 4.551 4.640 0.001 0.000 0.199 57 D C 2.578 178.813 176.300 -0.109 0.000 0.980 57 D CA 0.817 54.717 54.000 -0.166 0.000 0.831 57 D CB -0.452 40.312 40.800 -0.059 0.000 0.987 57 D HN 0.323 nan 8.370 nan 0.000 0.460 58 Q N 0.026 119.765 119.800 -0.100 0.000 2.217 58 Q HA -0.194 4.146 4.340 0.001 0.000 0.209 58 Q C 2.179 178.154 176.000 -0.042 0.000 0.988 58 Q CA 0.920 56.688 55.803 -0.058 0.000 0.878 58 Q CB -0.122 28.577 28.738 -0.064 0.000 0.909 58 Q HN 0.198 nan 8.270 nan 0.000 0.424 59 L N -0.794 120.370 121.223 -0.098 0.000 2.068 59 L HA -0.023 4.318 4.340 0.001 0.000 0.204 59 L C 1.752 178.723 176.870 0.169 0.000 1.076 59 L CA 1.466 56.296 54.840 -0.017 0.000 0.753 59 L CB -0.388 41.620 42.059 -0.085 0.000 0.910 59 L HN 0.175 nan 8.230 nan 0.000 0.439 60 F N -0.543 119.414 119.950 0.012 0.000 2.408 60 F HA -0.206 4.322 4.527 0.001 0.000 0.300 60 F C 2.535 178.342 175.800 0.012 0.000 1.090 60 F CA 0.731 58.741 58.000 0.016 0.000 1.427 60 F CB -0.099 38.915 39.000 0.022 0.000 1.070 60 F HN 0.397 nan 8.300 nan 0.000 0.549 61 Q N 1.266 121.175 119.800 0.183 0.000 2.089 61 Q HA -0.127 4.214 4.340 0.001 0.000 0.195 61 Q C 1.933 177.978 176.000 0.074 0.000 0.963 61 Q CA 0.885 56.750 55.803 0.103 0.000 0.834 61 Q CB 0.090 28.864 28.738 0.060 0.000 0.906 61 Q HN 0.339 nan 8.270 nan 0.000 0.452 62 K N -0.284 120.156 120.400 0.066 0.000 2.211 62 K HA -0.009 4.312 4.320 0.001 0.000 0.203 62 K C 0.536 177.165 176.600 0.049 0.000 1.050 62 K CA 0.594 56.907 56.287 0.044 0.000 0.945 62 K CB 0.326 32.844 32.500 0.029 0.000 0.732 62 K HN -0.049 nan 8.250 nan 0.000 0.451 63 R N 0.582 121.129 120.500 0.079 0.000 2.738 63 R HA 0.127 4.468 4.340 0.001 0.000 0.280 63 R C -2.299 174.034 176.300 0.055 0.000 1.456 63 R CA -1.281 54.857 56.100 0.063 0.000 1.612 63 R CB 0.825 31.168 30.300 0.072 0.000 1.286 63 R HN 0.059 nan 8.270 nan 0.000 0.660 64 P HA -0.151 nan 4.420 nan 0.000 0.223 64 P C -0.117 177.158 177.300 -0.042 0.000 1.144 64 P CA 1.145 64.247 63.100 0.003 0.000 0.783 64 P CB 0.328 32.034 31.700 0.010 0.000 0.771 65 D N -0.217 120.161 120.400 -0.037 0.000 2.219 65 D HA -0.098 4.543 4.640 0.001 0.000 0.205 65 D C 1.947 178.194 176.300 -0.088 0.000 0.970 65 D CA 0.471 54.432 54.000 -0.065 0.000 0.851 65 D CB -0.822 39.951 40.800 -0.045 0.000 0.943 65 D HN 0.029 nan 8.370 nan 0.000 0.488 66 V N 0.792 120.664 119.914 -0.068 0.000 2.407 66 V HA -0.155 3.966 4.120 0.001 0.000 0.248 66 V C 2.016 178.003 176.094 -0.178 0.000 1.055 66 V CA 1.568 63.817 62.300 -0.085 0.000 1.049 66 V CB -0.250 31.562 31.823 -0.017 0.000 0.662 66 V HN 0.362 nan 8.190 nan 0.000 0.455 67 V N -3.535 116.231 119.914 -0.248 0.000 3.271 67 V HA 0.429 4.550 4.120 0.001 0.000 0.327 67 V C 0.477 176.555 176.094 -0.026 0.000 1.389 67 V CA -0.108 62.026 62.300 -0.277 0.000 1.156 67 V CB -0.105 31.343 31.823 -0.625 0.000 1.103 67 V HN 0.312 nan 8.190 nan 0.000 0.453 68 S N 1.383 117.017 115.700 -0.110 0.000 2.801 68 S HA 0.618 5.089 4.470 0.001 0.000 0.312 68 S C -2.868 171.233 174.600 -0.832 0.000 1.112 68 S CA -1.110 56.999 58.200 -0.152 0.000 0.943 68 S CB 1.674 64.809 63.200 -0.108 0.000 1.269 68 S HN 0.330 nan 8.310 nan 0.000 0.558 69 P HA 0.161 nan 4.420 nan 0.000 0.264 69 P C 0.645 177.587 177.300 -0.596 0.000 1.193 69 P CA 1.032 63.538 63.100 -0.990 0.000 0.763 69 P CB 0.042 31.551 31.700 -0.319 0.000 0.810 70 G N 1.885 110.356 108.800 -0.547 0.000 2.176 70 G HA2 -0.153 3.808 3.960 0.001 0.000 0.253 70 G HA3 -0.153 3.808 3.960 0.001 0.000 0.253 70 G C 0.422 175.203 174.900 -0.198 0.000 0.979 70 G CA -0.104 44.836 45.100 -0.266 0.000 0.641 70 G HN 0.916 nan 8.290 nan 0.000 0.530 71 G N -0.643 108.007 108.800 -0.250 0.000 2.441 71 G HA2 0.566 4.527 3.960 0.001 0.000 0.334 71 G HA3 0.566 4.527 3.960 0.001 0.000 0.334 71 G C 0.113 174.971 174.900 -0.071 0.000 1.161 71 G CA 0.106 45.126 45.100 -0.133 0.000 0.935 71 G HN 0.435 nan 8.290 nan 0.000 0.488 76 Y N 1.309 121.560 120.300 -0.083 0.000 2.386 76 Y HA 0.604 5.155 4.550 0.001 0.000 0.334 76 Y C 0.355 176.221 175.900 -0.057 0.000 1.002 76 Y CA 0.108 58.157 58.100 -0.085 0.000 1.068 76 Y CB 1.822 40.245 38.460 -0.062 0.000 1.203 76 Y HN 2.351 nan 8.280 nan 0.000 0.443 77 G N 5.128 113.674 108.800 -0.424 0.000 2.731 77 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 77 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 77 G C 0.632 175.443 174.900 -0.149 0.000 1.395 77 G CA -0.141 44.745 45.100 -0.356 0.000 0.870 77 G HN 0.804 nan 8.290 nan 0.000 0.591 78 E N 0.670 120.807 120.200 -0.106 0.000 2.233 78 E HA -0.223 4.128 4.350 0.001 0.000 0.199 78 E C 1.707 178.290 176.600 -0.028 0.000 1.004 78 E CA 1.748 58.122 56.400 -0.044 0.000 0.819 78 E CB -0.139 29.541 29.700 -0.033 0.000 0.738 78 E HN 0.679 nan 8.360 nan 0.000 0.478 79 E N 0.804 120.976 120.200 -0.047 0.000 2.013 79 E HA -0.152 4.199 4.350 0.001 0.000 0.202 79 E C 2.123 178.720 176.600 -0.005 0.000 1.018 79 E CA 1.375 57.759 56.400 -0.027 0.000 0.834 79 E CB -0.243 29.436 29.700 -0.035 0.000 0.770 79 E HN 0.317 nan 8.360 nan 0.000 0.459 80 M N 0.043 119.645 119.600 0.002 0.000 2.132 80 M HA -0.086 4.395 4.480 0.001 0.000 0.263 80 M C 2.437 178.764 176.300 0.045 0.000 1.065 80 M CA 1.243 56.560 55.300 0.030 0.000 1.122 80 M CB -1.494 31.138 32.600 0.054 0.000 1.365 80 M HN 0.114 nan 8.290 nan 0.000 0.411 81 T N 1.001 115.576 114.554 0.036 0.000 2.720 81 T HA -0.080 4.270 4.350 0.001 0.000 0.268 81 T C 1.802 176.578 174.700 0.127 0.000 1.037 81 T CA 1.779 63.931 62.100 0.087 0.000 1.144 81 T CB -0.104 68.794 68.868 0.050 0.000 0.864 81 T HN 0.427 nan 8.240 nan 0.000 0.444 82 A N 0.640 123.501 122.820 0.067 0.000 1.940 82 A HA -0.119 4.202 4.320 0.001 0.000 0.219 82 A C 2.643 180.242 177.584 0.024 0.000 1.176 82 A CA 2.729 54.794 52.037 0.045 0.000 0.631 82 A CB -1.405 17.606 19.000 0.017 0.000 0.814 82 A HN 0.708 nan 8.150 nan 0.000 0.446 83 T N -3.125 111.440 114.554 0.019 0.000 2.942 83 T HA -0.170 4.181 4.350 0.001 0.000 0.265 83 T C 1.988 176.693 174.700 0.008 0.000 1.062 83 T CA 1.645 63.735 62.100 -0.016 0.000 1.139 83 T CB -1.142 67.718 68.868 -0.014 0.000 0.883 83 T HN 0.599 nan 8.240 nan 0.000 0.468 84 C N 1.157 120.508 119.300 0.086 0.000 2.413 84 C HA 0.027 4.488 4.460 0.001 0.000 0.276 84 C C 2.652 177.710 174.990 0.114 0.000 1.236 84 C CA 0.897 60.004 59.018 0.149 0.000 1.735 84 C CB -1.708 26.186 27.740 0.256 0.000 2.031 84 C HN 0.682 nan 8.230 nan 0.000 0.474 85 L N 0.623 121.905 121.223 0.097 0.000 2.012 85 L HA -0.155 4.186 4.340 0.001 0.000 0.210 85 L C 3.013 179.869 176.870 -0.024 0.000 1.073 85 L CA 2.139 56.998 54.840 0.033 0.000 0.748 85 L CB -1.004 41.069 42.059 0.023 0.000 0.891 85 L HN 0.445 nan 8.230 nan 0.000 0.431 86 R N 0.651 121.101 120.500 -0.082 0.000 2.133 86 R HA -0.268 4.073 4.340 0.001 0.000 0.245 86 R C 1.836 177.915 176.300 -0.368 0.000 1.137 86 R CA 2.565 58.521 56.100 -0.240 0.000 0.947 86 R CB -0.367 29.756 30.300 -0.294 0.000 0.865 86 R HN 0.296 nan 8.270 nan 0.000 0.437 87 D N 0.147 120.412 120.400 -0.225 0.000 2.158 87 D HA -0.164 4.476 4.640 0.001 0.000 0.197 87 D C 1.870 178.244 176.300 0.123 0.000 0.995 87 D CA 1.224 55.183 54.000 -0.069 0.000 0.846 87 D CB -0.048 40.853 40.800 0.169 0.000 0.941 87 D HN 0.287 nan 8.370 nan 0.000 0.456 88 L N 0.157 121.455 121.223 0.124 0.000 2.156 88 L HA -0.101 4.240 4.340 0.001 0.000 0.208 88 L C 2.093 179.059 176.870 0.161 0.000 1.095 88 L CA 0.983 55.938 54.840 0.191 0.000 0.770 88 L CB -0.225 41.899 42.059 0.107 0.000 0.914 88 L HN 0.121 nan 8.230 nan 0.000 0.439 89 D N -0.513 119.927 120.400 0.065 0.000 2.183 89 D HA -0.213 4.427 4.640 0.001 0.000 0.203 89 D C 2.065 178.440 176.300 0.125 0.000 0.969 89 D CA 0.910 54.950 54.000 0.067 0.000 0.842 89 D CB 0.062 40.871 40.800 0.015 0.000 0.957 89 D HN 0.404 nan 8.370 nan 0.000 0.484 90 Y N -0.300 119.966 120.300 -0.058 0.000 2.097 90 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 90 Y C 2.391 178.156 175.900 -0.226 0.000 1.152 90 Y CA 1.133 59.124 58.100 -0.182 0.000 1.136 90 Y CB -0.233 38.052 38.460 -0.292 0.000 0.975 90 Y HN 0.044 nan 8.280 nan 0.000 0.498 91 Y N -0.516 119.888 120.300 0.174 0.000 2.293 91 Y HA -0.272 4.279 4.550 0.001 0.000 0.291 91 Y C 2.480 178.364 175.900 -0.026 0.000 1.137 91 Y CA 0.678 58.817 58.100 0.065 0.000 1.202 91 Y CB -0.236 38.283 38.460 0.098 0.000 0.990 91 Y HN 0.183 nan 8.280 nan 0.000 0.537 92 L N 0.129 121.437 121.223 0.143 0.000 2.017 92 L HA -0.271 4.070 4.340 0.001 0.000 0.208 92 L C 2.737 179.551 176.870 -0.094 0.000 1.073 92 L CA 1.465 56.343 54.840 0.064 0.000 0.745 92 L CB -0.337 41.787 42.059 0.107 0.000 0.894 92 L HN 0.211 nan 8.230 nan 0.000 0.432 93 R N 0.007 120.421 120.500 -0.144 0.000 2.103 93 R HA -0.200 4.141 4.340 0.001 0.000 0.242 93 R C 2.192 178.044 176.300 -0.748 0.000 1.142 93 R CA 1.496 57.366 56.100 -0.382 0.000 0.960 93 R CB -0.230 29.876 30.300 -0.323 0.000 0.858 93 R HN 0.423 nan 8.270 nan 0.000 0.439 94 L N 0.216 121.153 121.223 -0.475 0.000 2.291 94 L HA -0.092 4.249 4.340 0.001 0.000 0.214 94 L C 2.292 179.044 176.870 -0.197 0.000 1.120 94 L CA 0.486 55.111 54.840 -0.358 0.000 0.799 94 L CB -0.175 41.851 42.059 -0.054 0.000 0.925 94 L HN 0.105 nan 8.230 nan 0.000 0.446 95 V N 0.012 119.786 119.914 -0.232 0.000 2.323 95 V HA -0.247 3.874 4.120 0.001 0.000 0.244 95 V C 2.813 178.747 176.094 -0.266 0.000 1.041 95 V CA 2.281 64.409 62.300 -0.287 0.000 1.025 95 V CB -0.724 30.748 31.823 -0.585 0.000 0.656 95 V HN 0.639 nan 8.190 nan 0.000 0.451 96 T N -1.804 112.613 114.554 -0.228 0.000 2.803 96 T HA -0.268 4.082 4.350 0.001 0.000 0.269 96 T C 1.759 176.445 174.700 -0.022 0.000 1.052 96 T CA 1.707 63.727 62.100 -0.134 0.000 1.136 96 T CB -0.622 68.197 68.868 -0.082 0.000 0.864 96 T HN 0.576 nan 8.240 nan 0.000 0.467 97 Y N 1.402 121.637 120.300 -0.109 0.000 2.089 97 Y HA 0.018 4.569 4.550 0.001 0.000 0.282 97 Y C 3.214 179.046 175.900 -0.113 0.000 1.139 97 Y CA 0.319 58.367 58.100 -0.086 0.000 1.123 97 Y CB -0.815 37.614 38.460 -0.051 0.000 0.980 97 Y HN 0.397 nan 8.280 nan 0.000 0.493 98 G N 0.608 109.441 108.800 0.055 0.000 2.469 98 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 98 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 98 G C 1.555 176.274 174.900 -0.303 0.000 1.150 98 G CA 1.296 46.402 45.100 0.010 0.000 0.763 98 G HN 0.348 nan 8.290 nan 0.000 0.561 99 I N 0.177 120.334 120.570 -0.688 0.000 2.099 99 I HA -0.192 3.979 4.170 0.001 0.000 0.239 99 I C 2.807 178.798 176.117 -0.210 0.000 1.066 99 I CA 0.823 61.706 61.300 -0.694 0.000 1.324 99 I CB -0.467 37.234 38.000 -0.499 0.000 1.037 99 I HN 0.035 nan 8.210 nan 0.000 0.401 100 V N 1.063 120.917 119.914 -0.100 0.000 2.392 100 V HA -0.318 3.803 4.120 0.001 0.000 0.249 100 V C 2.576 178.685 176.094 0.024 0.000 1.059 100 V CA 2.073 64.365 62.300 -0.014 0.000 1.051 100 V CB -0.887 30.942 31.823 0.010 0.000 0.658 100 V HN 0.531 nan 8.190 nan 0.000 0.455 101 A N -0.903 121.930 122.820 0.021 0.000 1.970 101 A HA 0.283 4.603 4.320 0.001 0.000 0.216 101 A C 2.129 179.774 177.584 0.102 0.000 1.170 101 A CA 1.344 53.404 52.037 0.038 0.000 0.645 101 A CB -0.543 18.469 19.000 0.019 0.000 0.816 101 A HN 1.291 nan 8.150 nan 0.000 0.447 102 G N -1.146 107.770 108.800 0.193 0.000 2.143 102 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 102 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 102 G C -0.181 174.880 174.900 0.269 0.000 0.991 102 G CA 0.659 46.008 45.100 0.416 0.000 0.689 102 G HN 0.639 nan 8.290 nan 0.000 0.522 103 D N -2.496 118.020 120.400 0.193 0.000 2.531 103 D HA 0.673 5.314 4.640 0.001 0.000 0.244 103 D C 0.967 177.345 176.300 0.130 0.000 1.090 103 D CA -0.202 53.842 54.000 0.074 0.000 0.989 103 D CB 1.950 42.736 40.800 -0.024 0.000 1.433 103 D HN 0.072 nan 8.370 nan 0.000 0.492 104 V N 0.302 120.180 119.914 -0.061 0.000 3.645 104 V HA -0.011 4.109 4.120 0.001 0.000 0.275 104 V C 2.156 178.212 176.094 -0.064 0.000 1.356 104 V CA 1.099 63.319 62.300 -0.134 0.000 1.051 104 V CB 0.026 31.463 31.823 -0.643 0.000 0.828 104 V HN 0.842 nan 8.190 nan 0.000 0.441 105 T N 0.095 114.620 114.554 -0.049 0.000 2.624 105 T HA -0.194 4.156 4.350 0.001 0.000 0.268 105 T C 0.276 175.001 174.700 0.041 0.000 1.041 105 T CA 2.005 64.103 62.100 -0.004 0.000 1.159 105 T CB -2.154 66.703 68.868 -0.018 0.000 0.863 105 T HN 0.456 nan 8.240 nan 0.000 0.434 106 P HA -0.123 nan 4.420 nan 0.000 0.218 106 P C 1.766 179.144 177.300 0.130 0.000 1.152 106 P CA 1.380 64.526 63.100 0.078 0.000 0.857 106 P CB -0.326 31.427 31.700 0.088 0.000 0.787 107 I N -0.117 120.542 120.570 0.148 0.000 2.202 107 I HA -0.202 3.969 4.170 0.001 0.000 0.242 107 I C 2.680 178.912 176.117 0.191 0.000 1.091 107 I CA 1.456 62.868 61.300 0.186 0.000 1.368 107 I CB -0.818 37.312 38.000 0.216 0.000 1.058 107 I HN -0.026 nan 8.210 nan 0.000 0.410 108 E N 1.098 121.406 120.200 0.179 0.000 2.021 108 E HA -0.276 4.075 4.350 0.001 0.000 0.200 108 E C 2.094 178.769 176.600 0.125 0.000 1.015 108 E CA 1.799 58.305 56.400 0.177 0.000 0.824 108 E CB -0.193 29.601 29.700 0.157 0.000 0.762 108 E HN 0.533 nan 8.360 nan 0.000 0.454 109 E N 0.288 120.541 120.200 0.088 0.000 2.110 109 E HA -0.160 4.190 4.350 0.001 0.000 0.193 109 E C 2.148 178.780 176.600 0.054 0.000 0.988 109 E CA 0.863 57.299 56.400 0.059 0.000 0.804 109 E CB -0.062 29.659 29.700 0.034 0.000 0.745 109 E HN 0.339 nan 8.360 nan 0.000 0.458 110 I N -0.433 120.177 120.570 0.067 0.000 2.480 110 I HA -0.013 4.158 4.170 0.001 0.000 0.251 110 I C 1.640 177.775 176.117 0.030 0.000 1.124 110 I CA 0.915 62.239 61.300 0.039 0.000 1.444 110 I CB 0.247 38.282 38.000 0.058 0.000 1.098 110 I HN 0.068 nan 8.210 nan 0.000 0.428 111 G N -0.190 108.672 108.800 0.103 0.000 5.084 111 G HA2 0.432 4.393 3.960 0.001 0.000 0.241 111 G HA3 0.432 4.393 3.960 0.001 0.000 0.241 111 G C 0.366 175.446 174.900 0.301 0.000 0.918 111 G CA -0.172 45.024 45.100 0.160 0.000 0.754 111 G HN 0.121 nan 8.290 nan 0.000 0.478 112 L N -0.579 120.770 121.223 0.210 0.000 2.966 112 L HA 0.190 4.531 4.340 0.001 0.000 0.262 112 L C 0.743 177.692 176.870 0.132 0.000 1.068 112 L CA 0.237 55.190 54.840 0.187 0.000 1.004 112 L CB 1.009 43.181 42.059 0.188 0.000 1.629 112 L HN -0.016 nan 8.230 nan 0.000 0.542 113 V N 2.409 122.390 119.914 0.112 0.000 2.220 113 V HA 0.253 4.373 4.120 0.001 0.000 0.236 113 V C 1.053 177.193 176.094 0.077 0.000 1.314 113 V CA 1.144 63.493 62.300 0.082 0.000 1.349 113 V CB -0.879 30.983 31.823 0.065 0.000 1.428 113 V HN 0.632 nan 8.190 nan 0.000 0.495 114 G N 2.743 111.594 108.800 0.084 0.000 2.181 114 G HA2 -0.194 3.767 3.960 0.001 0.000 0.152 114 G HA3 -0.194 3.767 3.960 0.001 0.000 0.152 114 G C 0.285 175.257 174.900 0.120 0.000 1.026 114 G CA -0.123 45.027 45.100 0.082 0.000 0.699 114 G HN 0.497 nan 8.290 nan 0.000 0.497 115 V N 0.304 120.317 119.914 0.164 0.000 2.287 115 V HA -0.212 3.909 4.120 0.001 0.000 0.248 115 V C 2.904 179.191 176.094 0.321 0.000 1.053 115 V CA 2.556 65.028 62.300 0.286 0.000 1.027 115 V CB -0.649 31.355 31.823 0.303 0.000 0.646 115 V HN 0.540 nan 8.190 nan 0.000 0.447 116 R N 0.160 120.773 120.500 0.188 0.000 2.083 116 R HA -0.149 4.192 4.340 0.001 0.000 0.237 116 R C 2.445 178.830 176.300 0.142 0.000 1.137 116 R CA 1.672 57.862 56.100 0.150 0.000 0.951 116 R CB -0.423 29.920 30.300 0.072 0.000 0.851 116 R HN 0.614 nan 8.270 nan 0.000 0.434 117 E N 0.820 121.082 120.200 0.103 0.000 2.097 117 E HA -0.276 4.074 4.350 0.001 0.000 0.196 117 E C 1.903 178.549 176.600 0.075 0.000 1.000 117 E CA 1.373 57.818 56.400 0.074 0.000 0.804 117 E CB -0.430 29.303 29.700 0.054 0.000 0.740 117 E HN 0.415 nan 8.360 nan 0.000 0.454 118 M N -0.123 119.527 119.600 0.082 0.000 2.064 118 M HA -0.189 4.292 4.480 0.001 0.000 0.260 118 M C 2.171 178.480 176.300 0.016 0.000 1.073 118 M CA 1.606 56.917 55.300 0.018 0.000 1.124 118 M CB -0.239 32.334 32.600 -0.044 0.000 1.326 118 M HN 0.007 nan 8.290 nan 0.000 0.410 119 Y N 1.050 121.385 120.300 0.058 0.000 2.224 119 Y HA -0.215 4.335 4.550 0.001 0.000 0.289 119 Y C 2.382 178.306 175.900 0.039 0.000 1.146 119 Y CA 1.623 59.757 58.100 0.056 0.000 1.182 119 Y CB -0.628 37.870 38.460 0.063 0.000 0.983 119 Y HN 0.429 nan 8.280 nan 0.000 0.524 120 N N -0.674 118.134 118.700 0.181 0.000 2.149 120 N HA -0.195 4.546 4.740 0.001 0.000 0.188 120 N C 2.128 177.683 175.510 0.074 0.000 1.019 120 N CA 1.511 54.625 53.050 0.106 0.000 0.857 120 N CB -0.559 37.974 38.487 0.077 0.000 0.997 120 N HN 0.278 nan 8.380 nan 0.000 0.426 121 S N 0.601 116.337 115.700 0.060 0.000 2.399 121 S HA -0.000 4.470 4.470 0.001 0.000 0.231 121 S C 1.774 176.394 174.600 0.033 0.000 1.022 121 S CA 0.637 58.858 58.200 0.035 0.000 0.983 121 S CB -0.039 63.173 63.200 0.021 0.000 0.803 121 S HN 0.233 nan 8.310 nan 0.000 0.480 122 L N 0.671 121.919 121.223 0.042 0.000 2.567 122 L HA 0.354 4.695 4.340 0.001 0.000 0.225 122 L C 1.694 178.604 176.870 0.067 0.000 1.119 122 L CA 0.424 55.288 54.840 0.041 0.000 0.871 122 L CB -0.299 41.770 42.059 0.018 0.000 1.036 122 L HN 0.485 nan 8.230 nan 0.000 0.459 123 G N 0.531 109.378 108.800 0.078 0.000 2.179 123 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 123 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 123 G C 0.421 175.373 174.900 0.087 0.000 1.010 123 G CA 0.620 45.762 45.100 0.070 0.000 0.736 123 G HN 0.347 nan 8.290 nan 0.000 0.513 124 T N 1.247 115.890 114.554 0.149 0.000 2.845 124 T HA 0.618 4.968 4.350 0.001 0.000 0.288 124 T C -1.928 172.831 174.700 0.100 0.000 0.980 124 T CA -1.355 60.842 62.100 0.162 0.000 1.071 124 T CB 1.673 70.727 68.868 0.310 0.000 0.941 124 T HN 0.145 nan 8.240 nan 0.000 0.487 125 P HA 0.110 nan 4.420 nan 0.000 0.266 125 P C 0.910 178.164 177.300 -0.077 0.000 1.215 125 P CA -0.450 62.645 63.100 -0.008 0.000 0.763 125 P CB 0.504 32.201 31.700 -0.004 0.000 0.806 126 I N 6.135 126.638 120.570 -0.112 0.000 2.286 126 I HA -0.073 4.098 4.170 0.001 0.000 0.245 126 I C -0.298 175.728 176.117 -0.151 0.000 1.104 126 I CA 0.780 61.956 61.300 -0.207 0.000 1.397 126 I CB -2.881 35.019 38.000 -0.166 0.000 1.072 126 I HN 0.323 nan 8.210 nan 0.000 0.417 127 P HA -0.128 nan 4.420 nan 0.000 0.219 127 P C 1.502 178.767 177.300 -0.058 0.000 1.146 127 P CA 1.809 64.867 63.100 -0.070 0.000 0.808 127 P CB 0.168 31.840 31.700 -0.047 0.000 0.779 128 A N 0.013 122.805 122.820 -0.048 0.000 1.929 128 A HA -0.054 4.267 4.320 0.001 0.000 0.216 128 A C 2.456 180.027 177.584 -0.022 0.000 1.176 128 A CA 1.390 53.419 52.037 -0.013 0.000 0.628 128 A CB -1.482 17.527 19.000 0.014 0.000 0.816 128 A HN 0.064 nan 8.150 nan 0.000 0.444 129 V N -0.015 119.850 119.914 -0.082 0.000 2.358 129 V HA -0.226 3.894 4.120 0.001 0.000 0.246 129 V C 3.044 179.077 176.094 -0.103 0.000 1.047 129 V CA 1.780 64.018 62.300 -0.104 0.000 1.035 129 V CB -1.219 30.433 31.823 -0.287 0.000 0.658 129 V HN 0.594 nan 8.190 nan 0.000 0.452 130 A N -0.629 122.118 122.820 -0.123 0.000 1.940 130 A HA -0.234 4.087 4.320 0.001 0.000 0.219 130 A C 2.218 179.767 177.584 -0.058 0.000 1.176 130 A CA 1.752 53.726 52.037 -0.105 0.000 0.631 130 A CB -0.406 18.534 19.000 -0.099 0.000 0.814 130 A HN 0.502 nan 8.150 nan 0.000 0.446 131 E N -0.638 119.538 120.200 -0.040 0.000 2.274 131 E HA -0.082 4.269 4.350 0.001 0.000 0.194 131 E C 2.089 178.678 176.600 -0.019 0.000 0.996 131 E CA 0.862 57.248 56.400 -0.023 0.000 0.840 131 E CB -0.385 29.309 29.700 -0.010 0.000 0.772 131 E HN 0.603 nan 8.360 nan 0.000 0.491 132 G N 0.630 109.423 108.800 -0.012 0.000 2.448 132 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 132 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 132 G C 1.658 176.565 174.900 0.012 0.000 1.135 132 G CA 0.076 45.173 45.100 -0.005 0.000 0.784 132 G HN 0.172 nan 8.290 nan 0.000 0.543 133 I N -0.517 120.062 120.570 0.015 0.000 2.584 133 I HA 0.029 4.200 4.170 0.001 0.000 0.255 133 I C 2.937 179.098 176.117 0.075 0.000 1.145 133 I CA 0.235 61.583 61.300 0.079 0.000 1.462 133 I CB -0.072 37.939 38.000 0.018 0.000 1.102 133 I HN 0.054 nan 8.210 nan 0.000 0.433 134 R N 0.972 121.478 120.500 0.011 0.000 2.082 134 R HA -0.169 4.171 4.340 0.001 0.000 0.234 134 R C 2.506 178.758 176.300 -0.079 0.000 1.136 134 R CA 1.799 57.885 56.100 -0.025 0.000 0.935 134 R CB -0.569 29.715 30.300 -0.028 0.000 0.842 134 R HN 0.329 nan 8.270 nan 0.000 0.430 135 A N 1.092 123.873 122.820 -0.065 0.000 1.903 135 A HA -0.284 4.037 4.320 0.001 0.000 0.219 135 A C 2.225 179.734 177.584 -0.126 0.000 1.191 135 A CA 2.065 54.050 52.037 -0.085 0.000 0.638 135 A CB -0.633 18.323 19.000 -0.074 0.000 0.823 135 A HN 0.272 nan 8.150 nan 0.000 0.451 136 M N -0.801 118.732 119.600 -0.112 0.000 2.065 136 M HA -0.217 4.264 4.480 0.001 0.000 0.259 136 M C 2.301 178.328 176.300 -0.455 0.000 1.069 136 M CA 2.270 57.479 55.300 -0.152 0.000 1.110 136 M CB -0.507 32.121 32.600 0.046 0.000 1.328 136 M HN 0.572 nan 8.290 nan 0.000 0.405 137 K N 0.332 120.281 120.400 -0.752 0.000 2.293 137 K HA -0.205 4.115 4.320 0.001 0.000 0.204 137 K C 1.278 177.552 176.600 -0.543 0.000 1.045 137 K CA 1.552 57.138 56.287 -1.170 0.000 0.933 137 K CB -0.079 32.009 32.500 -0.687 0.000 0.736 137 K HN 0.379 nan 8.250 nan 0.000 0.463 138 N N 0.097 118.606 118.700 -0.317 0.000 2.368 138 N HA -0.064 4.676 4.740 0.001 0.000 0.178 138 N C 1.849 177.266 175.510 -0.155 0.000 1.021 138 N CA 1.009 53.946 53.050 -0.188 0.000 0.875 138 N CB -0.084 38.328 38.487 -0.125 0.000 1.020 138 N HN -0.009 nan 8.380 nan 0.000 0.433 139 V N 2.036 121.858 119.914 -0.154 0.000 2.295 139 V HA -0.182 3.938 4.120 0.001 0.000 0.246 139 V C 2.520 178.555 176.094 -0.097 0.000 1.049 139 V CA 1.990 64.228 62.300 -0.104 0.000 1.024 139 V CB -0.999 30.773 31.823 -0.085 0.000 0.648 139 V HN 0.262 nan 8.190 nan 0.000 0.447 140 A N -1.117 121.620 122.820 -0.139 0.000 1.898 140 A HA -0.245 4.076 4.320 0.001 0.000 0.216 140 A C 2.317 179.859 177.584 -0.069 0.000 1.181 140 A CA 2.079 54.067 52.037 -0.082 0.000 0.620 140 A CB -1.189 17.775 19.000 -0.060 0.000 0.819 140 A HN 0.581 nan 8.150 nan 0.000 0.442 141 C N 0.368 119.592 119.300 -0.126 0.000 2.410 141 C HA -0.083 4.378 4.460 0.001 0.000 0.281 141 C C 3.311 178.275 174.990 -0.042 0.000 1.318 141 C CA 1.397 60.373 59.018 -0.069 0.000 1.776 141 C CB -1.324 26.361 27.740 -0.093 0.000 1.942 141 C HN 0.799 nan 8.230 nan 0.000 0.508 142 S N 0.465 116.134 115.700 -0.052 0.000 2.474 142 S HA 0.009 4.479 4.470 0.001 0.000 0.235 142 S C 1.323 175.911 174.600 -0.020 0.000 0.997 142 S CA 1.114 59.293 58.200 -0.034 0.000 0.949 142 S CB -0.533 62.644 63.200 -0.039 0.000 0.766 142 S HN 0.681 nan 8.310 nan 0.000 0.517 143 L N 0.535 121.749 121.223 -0.016 0.000 2.592 143 L HA 0.428 4.768 4.340 0.001 0.000 0.227 143 L C 0.144 177.016 176.870 0.004 0.000 1.127 143 L CA -0.062 54.775 54.840 -0.004 0.000 0.884 143 L CB -0.229 41.831 42.059 0.000 0.000 1.065 143 L HN 0.251 nan 8.230 nan 0.000 0.457 144 L N -1.461 119.765 121.223 0.004 0.000 2.313 144 L HA 0.478 4.819 4.340 0.001 0.000 0.268 144 L C 0.622 177.498 176.870 0.009 0.000 1.010 144 L CA -0.776 54.072 54.840 0.013 0.000 0.814 144 L CB 1.672 43.747 42.059 0.026 0.000 1.304 144 L HN -0.019 nan 8.230 nan 0.000 0.441 145 S N 0.121 115.828 115.700 0.011 0.000 2.608 145 S HA 0.277 4.748 4.470 0.001 0.000 0.261 145 S C 1.204 175.810 174.600 0.010 0.000 1.314 145 S CA -0.109 58.096 58.200 0.008 0.000 0.992 145 S CB 1.186 64.391 63.200 0.008 0.000 0.935 145 S HN 0.740 nan 8.310 nan 0.000 0.564 146 A N 0.691 123.515 122.820 0.007 0.000 1.927 146 A HA -0.174 4.147 4.320 0.001 0.000 0.220 146 A C 2.057 179.649 177.584 0.014 0.000 1.185 146 A CA 2.176 54.218 52.037 0.008 0.000 0.639 146 A CB -1.080 17.923 19.000 0.005 0.000 0.820 146 A HN 0.846 nan 8.150 nan 0.000 0.451 147 E N -0.152 120.056 120.200 0.014 0.000 2.075 147 E HA -0.025 4.326 4.350 0.001 0.000 0.190 147 E C 1.524 178.142 176.600 0.029 0.000 0.969 147 E CA 0.874 57.285 56.400 0.018 0.000 0.815 147 E CB -0.289 29.416 29.700 0.010 0.000 0.776 147 E HN 0.494 nan 8.360 nan 0.000 0.457 148 D N 0.197 120.613 120.400 0.027 0.000 2.357 148 D HA -0.135 4.506 4.640 0.001 0.000 0.216 148 D C 1.347 177.681 176.300 0.057 0.000 0.973 148 D CA 1.072 55.094 54.000 0.037 0.000 0.912 148 D CB 0.053 40.870 40.800 0.027 0.000 0.900 148 D HN 0.195 nan 8.370 nan 0.000 0.501 149 A N 0.581 123.430 122.820 0.049 0.000 1.956 149 A HA 0.376 4.696 4.320 0.001 0.000 0.212 149 A C 1.545 179.174 177.584 0.076 0.000 1.188 149 A CA 0.717 52.788 52.037 0.056 0.000 0.675 149 A CB -0.282 18.734 19.000 0.027 0.000 0.845 149 A HN 0.217 nan 8.150 nan 0.000 0.455 162 A N 1.242 124.213 122.820 0.252 0.000 2.019 162 A HA 0.010 4.330 4.320 0.001 0.000 0.219 162 A C 2.071 179.931 177.584 0.460 0.000 1.164 162 A CA 2.011 54.244 52.037 0.327 0.000 0.644 162 A CB -0.950 18.192 19.000 0.236 0.000 0.805 162 A HN 0.389 nan 8.150 nan 0.000 0.449 163 G N -0.486 108.503 108.800 0.316 0.000 2.418 163 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 163 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 163 G C 1.788 176.862 174.900 0.289 0.000 1.158 163 G CA 1.243 46.514 45.100 0.286 0.000 0.771 163 G HN 0.488 nan 8.290 nan 0.000 0.545 164 S N 0.620 116.434 115.700 0.189 0.000 2.377 164 S HA -0.229 4.242 4.470 0.001 0.000 0.224 164 S C 2.043 176.657 174.600 0.024 0.000 1.042 164 S CA 1.779 59.994 58.200 0.025 0.000 1.086 164 S CB -0.717 62.366 63.200 -0.196 0.000 0.995 164 S HN 0.498 nan 8.310 nan 0.000 0.428 165 Y N 0.402 120.759 120.300 0.095 0.000 2.348 165 Y HA -0.158 4.393 4.550 0.001 0.000 0.285 165 Y C 1.983 177.870 175.900 -0.022 0.000 1.173 165 Y CA 0.928 59.032 58.100 0.007 0.000 1.263 165 Y CB -0.774 37.620 38.460 -0.111 0.000 0.974 165 Y HN 0.219 nan 8.280 nan 0.000 0.547 166 F N -0.355 119.718 119.950 0.204 0.000 2.270 166 F HA -0.103 4.425 4.527 0.001 0.000 0.295 166 F C 2.040 177.886 175.800 0.077 0.000 1.087 166 F CA 0.969 59.043 58.000 0.122 0.000 1.365 166 F CB -0.190 38.861 39.000 0.086 0.000 1.056 166 F HN -0.039 nan 8.300 nan 0.000 0.506 167 D N -0.162 120.392 120.400 0.256 0.000 2.144 167 D HA -0.195 4.446 4.640 0.001 0.000 0.200 167 D C 2.050 178.412 176.300 0.103 0.000 0.978 167 D CA 1.079 55.163 54.000 0.139 0.000 0.833 167 D CB -0.565 40.300 40.800 0.107 0.000 0.961 167 D HN 0.184 nan 8.370 nan 0.000 0.470 168 F N 1.481 121.425 119.950 -0.010 0.000 2.161 168 F HA -0.222 4.305 4.527 0.000 0.000 0.300 168 F C 2.137 177.920 175.800 -0.028 0.000 1.089 168 F CA 0.939 58.918 58.000 -0.035 0.000 1.282 168 F CB -0.176 38.783 39.000 -0.068 0.000 1.010 168 F HN -0.228 nan 8.300 nan 0.000 0.485 169 V N 1.955 121.917 119.914 0.080 0.000 2.216 169 V HA -0.323 3.797 4.120 0.001 0.000 0.243 169 V C 2.575 178.579 176.094 -0.151 0.000 1.044 169 V CA 2.169 64.437 62.300 -0.053 0.000 0.995 169 V CB -1.032 30.750 31.823 -0.067 0.000 0.633 169 V HN 0.506 nan 8.190 nan 0.000 0.446 170 I N 0.384 120.896 120.570 -0.096 0.000 2.182 170 I HA -0.234 3.936 4.170 0.001 0.000 0.248 170 I C 2.257 178.294 176.117 -0.132 0.000 1.073 170 I CA 2.401 63.638 61.300 -0.104 0.000 1.335 170 I CB -1.381 36.594 38.000 -0.042 0.000 1.031 170 I HN 0.339 nan 8.210 nan 0.000 0.420 171 G N 0.237 108.942 108.800 -0.158 0.000 2.509 171 G HA2 0.035 3.996 3.960 0.001 0.000 0.218 171 G HA3 0.035 3.996 3.960 0.001 0.000 0.218 171 G C 1.607 176.368 174.900 -0.232 0.000 1.124 171 G CA 0.702 45.689 45.100 -0.189 0.000 0.776 171 G HN 0.662 nan 8.290 nan 0.000 0.547 172 A N 0.123 122.780 122.820 -0.272 0.000 2.169 172 A HA 0.362 4.683 4.320 0.001 0.000 0.210 172 A C 2.097 179.592 177.584 -0.149 0.000 1.168 172 A CA 0.216 52.114 52.037 -0.232 0.000 0.813 172 A CB -0.094 18.750 19.000 -0.260 0.000 0.861 172 A HN 0.287 nan 8.150 nan 0.000 0.481 173 M N 0.606 120.112 119.600 -0.156 0.000 2.686 173 M HA 0.017 4.498 4.480 0.001 0.000 0.246 173 M C 0.265 176.495 176.300 -0.116 0.000 1.096 173 M CA 0.772 55.983 55.300 -0.148 0.000 1.076 173 M CB -0.733 31.754 32.600 -0.188 0.000 1.504 173 M HN 0.491 nan 8.290 nan 0.000 0.524 174 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 174 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 174 Q CA 0.000 55.758 55.803 -0.076 0.000 1.022 174 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 174 Q HN 0.000 nan 8.270 nan 0.000 0.481