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 1jbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL NPKTNKWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKEDPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.715 177.584 0.218 0.000 1.274 1 A CA 0.000 52.123 52.037 0.143 0.000 0.836 1 A CB 0.000 19.129 19.000 0.215 0.000 0.831 2 T N 1.661 116.319 114.554 0.173 0.000 2.792 2 T HA 0.600 5.609 4.350 1.099 0.000 0.280 2 T C -1.240 173.630 174.700 0.283 0.000 0.990 2 T CA 0.152 62.395 62.100 0.238 0.000 0.960 2 T CB 0.377 69.325 68.868 0.132 0.000 0.939 2 T HN 0.482 nan 8.240 nan 0.000 0.439 3 W N 1.830 123.245 121.300 0.191 0.000 2.606 3 W HA 0.546 5.880 4.660 1.123 0.000 0.332 3 W C 0.115 176.783 176.519 0.248 0.000 1.052 3 W CA -0.580 56.897 57.345 0.220 0.000 1.223 3 W CB 1.286 30.854 29.460 0.180 0.000 1.383 3 W HN 0.389 nan 8.180 nan 0.000 0.524 4 T N 2.819 117.616 114.554 0.404 0.000 2.779 4 T HA 0.527 5.536 4.350 1.099 0.000 0.280 4 T C -0.724 174.152 174.700 0.294 0.000 0.987 4 T CA -0.382 61.903 62.100 0.309 0.000 0.966 4 T CB 0.609 69.583 68.868 0.178 0.000 0.933 4 T HN 0.331 nan 8.240 nan 0.000 0.442 5 c N 3.793 122.579 118.600 0.311 0.000 2.561 5 c HA 0.665 5.894 4.570 1.099 0.000 0.319 5 c C -0.404 173.795 174.090 0.182 0.000 1.198 5 c CA -1.033 55.431 56.329 0.225 0.000 1.665 5 c CB 0.754 43.393 42.510 0.214 0.000 2.258 5 c HN 0.688 nan 8.230 nan 0.000 0.493 6 I N 3.511 124.157 120.570 0.128 0.000 2.362 6 I HA 0.402 5.231 4.170 1.099 0.000 0.289 6 I C -0.141 176.039 176.117 0.104 0.000 0.994 6 I CA 0.108 61.473 61.300 0.108 0.000 1.158 6 I CB 0.854 38.903 38.000 0.082 0.000 1.315 6 I HN 0.730 nan 8.210 nan 0.000 0.451 7 N N 5.740 124.512 118.700 0.120 0.000 2.296 7 N HA 0.287 5.686 4.740 1.099 0.000 0.294 7 N C -0.982 174.617 175.510 0.149 0.000 1.033 7 N CA -0.479 52.648 53.050 0.128 0.000 0.839 7 N CB 2.053 40.629 38.487 0.148 0.000 1.395 7 N HN 0.536 nan 8.380 nan 0.000 0.479 8 Q N 2.041 121.935 119.800 0.157 0.000 2.279 8 Q HA 0.208 5.208 4.340 1.099 0.000 0.256 8 Q C -0.796 175.465 176.000 0.434 0.000 0.937 8 Q CA 0.077 56.031 55.803 0.251 0.000 0.933 8 Q CB 1.491 30.337 28.738 0.180 0.000 1.189 8 Q HN 0.443 nan 8.270 nan 0.000 0.417 9 Q N 1.862 121.900 119.800 0.397 0.000 2.337 9 Q HA 0.348 5.347 4.340 1.099 0.000 0.270 9 Q C -1.238 174.759 176.000 -0.005 0.000 1.043 9 Q CA -1.022 54.952 55.803 0.286 0.000 0.794 9 Q CB 2.112 30.938 28.738 0.147 0.000 1.281 9 Q HN 0.437 nan 8.270 nan 0.000 0.446 10 L N 2.870 123.787 121.223 -0.510 0.000 2.410 10 L HA 0.159 5.159 4.340 1.099 0.000 0.273 10 L C -0.363 176.259 176.870 -0.415 0.000 1.152 10 L CA 0.356 54.644 54.840 -0.921 0.000 0.855 10 L CB 0.395 41.629 42.059 -1.377 0.000 1.129 10 L HN 0.554 nan 8.230 nan 0.000 0.463 11 N N 6.959 125.459 118.700 -0.334 0.000 2.414 11 N HA 0.297 5.696 4.740 1.099 0.000 0.256 11 N C -1.981 173.422 175.510 -0.178 0.000 1.029 11 N CA -1.921 51.019 53.050 -0.183 0.000 0.948 11 N CB 1.603 40.018 38.487 -0.120 0.000 1.102 11 N HN 0.445 nan 8.380 nan 0.000 0.496 12 P HA -0.069 nan 4.420 nan 0.000 0.226 12 P C 0.646 177.899 177.300 -0.079 0.000 1.153 12 P CA 1.009 64.045 63.100 -0.107 0.000 0.777 12 P CB 0.842 32.494 31.700 -0.079 0.000 0.794 13 K N -0.058 120.300 120.400 -0.069 0.000 2.056 13 K HA -0.012 4.967 4.320 1.099 0.000 0.205 13 K C 2.288 178.859 176.600 -0.049 0.000 1.035 13 K CA 1.949 58.207 56.287 -0.049 0.000 0.955 13 K CB -0.562 31.915 32.500 -0.037 0.000 0.769 13 K HN 0.146 nan 8.250 nan 0.000 0.447 14 T N -1.105 113.417 114.554 -0.053 0.000 3.023 14 T HA -0.089 4.920 4.350 1.099 0.000 0.266 14 T C 0.859 175.524 174.700 -0.058 0.000 1.093 14 T CA 1.070 63.144 62.100 -0.044 0.000 1.129 14 T CB -0.211 68.636 68.868 -0.035 0.000 0.899 14 T HN 0.321 nan 8.240 nan 0.000 0.491 15 N N 0.444 119.086 118.700 -0.097 0.000 2.741 15 N HA -0.160 5.240 4.740 1.099 0.000 0.251 15 N C -0.930 174.487 175.510 -0.155 0.000 1.112 15 N CA 0.861 53.829 53.050 -0.136 0.000 0.750 15 N CB -1.520 36.916 38.487 -0.084 0.000 1.119 15 N HN 0.695 nan 8.380 nan 0.000 0.561 16 K N -0.557 119.762 120.400 -0.134 0.000 2.156 16 K HA 0.346 5.325 4.320 1.099 0.000 0.254 16 K C -0.560 175.959 176.600 -0.135 0.000 0.950 16 K CA -0.614 55.631 56.287 -0.070 0.000 0.849 16 K CB 0.728 33.233 32.500 0.007 0.000 1.100 16 K HN 0.094 nan 8.250 nan 0.000 0.434 17 W N 2.541 123.850 121.300 0.015 0.000 2.419 17 W HA 0.118 5.437 4.660 1.098 0.000 0.312 17 W C 0.084 176.615 176.519 0.020 0.000 1.323 17 W CA -0.072 57.284 57.345 0.018 0.000 1.293 17 W CB 0.457 29.928 29.460 0.018 0.000 1.324 17 W HN 0.399 nan 8.180 nan 0.000 0.512 18 E N 1.994 122.309 120.200 0.190 0.000 2.212 18 E HA 0.184 5.193 4.350 1.099 0.000 0.270 18 E C -0.910 175.779 176.600 0.149 0.000 0.956 18 E CA -1.177 55.304 56.400 0.135 0.000 0.825 18 E CB 1.369 31.108 29.700 0.065 0.000 1.167 18 E HN 0.169 nan 8.360 nan 0.000 0.400 19 D N 2.021 122.489 120.400 0.114 0.000 2.389 19 D HA 0.162 5.461 4.640 1.099 0.000 0.247 19 D C -0.515 175.841 176.300 0.093 0.000 1.128 19 D CA 0.255 54.318 54.000 0.104 0.000 0.884 19 D CB 0.659 41.508 40.800 0.081 0.000 1.194 19 D HN 0.018 nan 8.370 nan 0.000 0.441 20 K N 2.475 122.936 120.400 0.102 0.000 2.426 20 K HA 0.400 5.379 4.320 1.099 0.000 0.254 20 K C -0.193 176.465 176.600 0.097 0.000 0.936 20 K CA -0.661 55.682 56.287 0.093 0.000 0.801 20 K CB 2.396 34.956 32.500 0.101 0.000 1.139 20 K HN 0.256 nan 8.250 nan 0.000 0.424 21 R N 2.271 122.821 120.500 0.082 0.000 2.368 21 R HA 0.572 5.572 4.340 1.099 0.000 0.302 21 R C -0.306 176.045 176.300 0.085 0.000 1.002 21 R CA -0.534 55.620 56.100 0.090 0.000 0.929 21 R CB 0.811 31.154 30.300 0.071 0.000 1.073 21 R HN 0.364 nan 8.270 nan 0.000 0.464 22 L N 4.455 125.751 121.223 0.122 0.000 2.438 22 L HA 0.463 5.462 4.340 1.099 0.000 0.270 22 L C -0.910 175.994 176.870 0.056 0.000 0.972 22 L CA -0.664 54.209 54.840 0.054 0.000 0.831 22 L CB 1.695 43.834 42.059 0.134 0.000 1.273 22 L HN 0.385 nan 8.230 nan 0.000 0.405 23 L N 3.272 124.417 121.223 -0.130 0.000 2.309 23 L HA 0.565 5.564 4.340 1.099 0.000 0.282 23 L C -1.210 175.515 176.870 -0.242 0.000 1.036 23 L CA -0.647 54.181 54.840 -0.021 0.000 0.806 23 L CB 1.045 43.113 42.059 0.015 0.000 1.220 23 L HN 0.405 nan 8.230 nan 0.000 0.429 24 Y N 0.327 120.715 120.300 0.147 0.000 2.477 24 Y HA 0.324 5.536 4.550 1.103 0.000 0.347 24 Y C 0.268 176.251 175.900 0.138 0.000 0.981 24 Y CA -0.879 57.289 58.100 0.113 0.000 1.033 24 Y CB 2.190 40.683 38.460 0.055 0.000 1.245 24 Y HN 0.486 nan 8.280 nan 0.000 0.455 25 S N 1.855 117.687 115.700 0.219 0.000 2.523 25 S HA 0.076 5.205 4.470 1.099 0.000 0.275 25 S C 0.983 175.637 174.600 0.090 0.000 1.281 25 S CA -0.378 57.914 58.200 0.153 0.000 1.050 25 S CB 1.215 64.468 63.200 0.089 0.000 0.937 25 S HN 0.917 nan 8.310 nan 0.000 0.492 26 Q N 4.167 124.018 119.800 0.084 0.000 2.079 26 Q HA -0.063 4.936 4.340 1.099 0.000 0.200 26 Q C 2.141 177.990 176.000 -0.252 0.000 0.974 26 Q CA 1.525 57.237 55.803 -0.151 0.000 0.840 26 Q CB -0.451 28.247 28.738 -0.067 0.000 0.898 26 Q HN 0.976 nan 8.270 nan 0.000 0.430 27 A N 1.372 124.119 122.820 -0.122 0.000 1.883 27 A HA -0.246 4.733 4.320 1.099 0.000 0.217 27 A C 1.963 179.480 177.584 -0.112 0.000 1.186 27 A CA 1.857 53.827 52.037 -0.111 0.000 0.624 27 A CB -0.464 18.514 19.000 -0.037 0.000 0.822 27 A HN 0.334 nan 8.150 nan 0.000 0.444 28 K N -0.422 119.943 120.400 -0.058 0.000 2.063 28 K HA -0.092 4.887 4.320 1.099 0.000 0.208 28 K C 2.312 178.855 176.600 -0.094 0.000 1.048 28 K CA 1.160 57.425 56.287 -0.037 0.000 0.928 28 K CB -0.364 32.156 32.500 0.034 0.000 0.713 28 K HN 0.457 nan 8.250 nan 0.000 0.442 29 A N 1.780 124.525 122.820 -0.124 0.000 1.933 29 A HA -0.210 4.769 4.320 1.099 0.000 0.218 29 A C 1.913 179.331 177.584 -0.277 0.000 1.175 29 A CA 1.506 53.443 52.037 -0.166 0.000 0.628 29 A CB -0.338 18.544 19.000 -0.196 0.000 0.814 29 A HN 0.313 nan 8.150 nan 0.000 0.444 30 E N -0.652 119.323 120.200 -0.375 0.000 2.072 30 E HA -0.124 4.885 4.350 1.099 0.000 0.191 30 E C 2.266 178.426 176.600 -0.734 0.000 0.985 30 E CA 1.072 57.148 56.400 -0.539 0.000 0.801 30 E CB -0.196 29.234 29.700 -0.450 0.000 0.750 30 E HN 0.596 nan 8.360 nan 0.000 0.452 31 S N 0.912 116.365 115.700 -0.412 0.000 2.383 31 S HA -0.200 4.929 4.470 1.099 0.000 0.229 31 S C 1.645 175.865 174.600 -0.634 0.000 1.030 31 S CA 1.667 59.623 58.200 -0.407 0.000 1.002 31 S CB -0.332 62.723 63.200 -0.241 0.000 0.829 31 S HN 0.256 nan 8.310 nan 0.000 0.467 32 N N 0.717 119.190 118.700 -0.379 0.000 2.069 32 N HA -0.125 5.274 4.740 1.099 0.000 0.191 32 N C 2.047 177.331 175.510 -0.376 0.000 1.031 32 N CA 1.620 54.551 53.050 -0.198 0.000 0.852 32 N CB -0.243 38.255 38.487 0.018 0.000 1.018 32 N HN 0.642 nan 8.380 nan 0.000 0.423 33 S N 0.310 115.646 115.700 -0.607 0.000 2.428 33 S HA -0.097 5.032 4.470 1.099 0.000 0.230 33 S C 1.595 175.777 174.600 -0.697 0.000 1.014 33 S CA 0.660 58.279 58.200 -0.969 0.000 0.957 33 S CB -0.359 61.852 63.200 -1.649 0.000 0.784 33 S HN 0.339 nan 8.310 nan 0.000 0.499 34 H N 1.543 120.354 119.070 -0.431 0.000 2.326 34 H HA 0.024 5.243 4.556 1.105 0.000 0.301 34 H C 2.006 177.286 175.328 -0.080 0.000 1.081 34 H CA 1.877 57.784 56.048 -0.235 0.000 1.334 34 H CB -0.898 28.762 29.762 -0.169 0.000 1.385 34 H HN 0.732 nan 8.280 nan 0.000 0.504 35 H N 0.093 119.151 119.070 -0.020 0.000 2.495 35 H HA 0.251 5.466 4.556 1.099 0.000 0.287 35 H C 1.055 176.338 175.328 -0.074 0.000 1.033 35 H CA -0.140 55.913 56.048 0.009 0.000 1.307 35 H CB 0.364 30.180 29.762 0.090 0.000 1.401 35 H HN 0.195 nan 8.280 nan 0.000 0.555 36 A N 2.709 125.396 122.820 -0.222 0.000 2.407 36 A HA 0.188 5.168 4.320 1.099 0.000 0.248 36 A C -1.878 175.466 177.584 -0.400 0.000 1.082 36 A CA -1.343 50.360 52.037 -0.557 0.000 0.785 36 A CB 0.155 18.370 19.000 -1.308 0.000 1.020 36 A HN 0.089 nan 8.150 nan 0.000 0.489 37 P HA 0.113 nan 4.420 nan 0.000 0.272 37 P C -0.475 176.756 177.300 -0.115 0.000 1.240 37 P CA -0.291 62.638 63.100 -0.285 0.000 0.791 37 P CB 0.654 32.131 31.700 -0.373 0.000 0.978 38 L N 1.645 122.863 121.223 -0.009 0.000 2.719 38 L HA 0.245 5.244 4.340 1.099 0.000 0.236 38 L C -0.070 176.896 176.870 0.160 0.000 1.285 38 L CA 0.070 54.971 54.840 0.103 0.000 1.222 38 L CB -1.342 40.772 42.059 0.092 0.000 1.493 38 L HN 0.412 nan 8.230 nan 0.000 0.415 39 S N -0.882 114.890 115.700 0.120 0.000 2.632 39 S HA 0.567 5.696 4.470 1.099 0.000 0.289 39 S C -0.750 173.927 174.600 0.129 0.000 1.115 39 S CA -0.943 57.326 58.200 0.114 0.000 0.889 39 S CB 1.841 65.088 63.200 0.078 0.000 1.116 39 S HN 0.268 nan 8.310 nan 0.000 0.486 40 D N 0.574 121.033 120.400 0.098 0.000 2.485 40 D HA 0.472 5.772 4.640 1.099 0.000 0.221 40 D C 1.033 177.422 176.300 0.150 0.000 1.112 40 D CA 0.616 54.700 54.000 0.140 0.000 0.911 40 D CB -0.286 40.557 40.800 0.071 0.000 1.019 40 D HN 1.224 nan 8.370 nan 0.000 0.516 41 G N 4.254 113.177 108.800 0.204 0.000 2.338 41 G HA2 -0.256 4.363 3.960 1.099 0.000 0.296 41 G HA3 -0.256 4.363 3.960 1.099 0.000 0.296 41 G C 0.610 175.574 174.900 0.107 0.000 1.040 41 G CA -0.056 45.141 45.100 0.160 0.000 1.004 41 G HN 0.471 nan 8.290 nan 0.000 0.509 42 K N 0.012 120.487 120.400 0.124 0.000 2.506 42 K HA 0.177 5.156 4.320 1.099 0.000 0.204 42 K C 1.235 177.918 176.600 0.138 0.000 1.045 42 K CA 0.734 57.083 56.287 0.103 0.000 1.074 42 K CB 0.496 33.043 32.500 0.080 0.000 0.842 42 K HN 0.724 nan 8.250 nan 0.000 0.514 43 T N -3.923 110.747 114.554 0.193 0.000 2.897 43 T HA 0.402 5.411 4.350 1.099 0.000 0.278 43 T C 1.502 176.345 174.700 0.239 0.000 0.981 43 T CA -0.311 61.954 62.100 0.274 0.000 0.973 43 T CB 1.718 70.843 68.868 0.429 0.000 1.092 43 T HN 0.066 nan 8.240 nan 0.000 0.543 44 G N 0.238 109.188 108.800 0.250 0.000 2.448 44 G HA2 -0.169 4.451 3.960 1.099 0.000 0.219 44 G HA3 -0.169 4.451 3.960 1.099 0.000 0.219 44 G C 1.664 176.685 174.900 0.200 0.000 1.127 44 G CA 0.935 46.144 45.100 0.182 0.000 0.766 44 G HN 0.930 nan 8.290 nan 0.000 0.552 45 S N -0.297 115.584 115.700 0.302 0.000 2.478 45 S HA 0.085 5.215 4.470 1.099 0.000 0.222 45 S C 1.657 176.417 174.600 0.267 0.000 1.008 45 S CA 1.299 59.721 58.200 0.369 0.000 0.928 45 S CB -0.137 63.446 63.200 0.638 0.000 0.781 45 S HN 1.529 nan 8.310 nan 0.000 0.518 46 S N -1.851 113.977 115.700 0.214 0.000 2.659 46 S HA -0.176 4.953 4.470 1.099 0.000 0.264 46 S C -0.326 174.339 174.600 0.107 0.000 1.310 46 S CA 0.346 58.580 58.200 0.057 0.000 1.262 46 S CB -2.680 60.433 63.200 -0.146 0.000 1.548 46 S HN 0.628 nan 8.310 nan 0.000 0.657 47 Y N 3.133 123.684 120.300 0.418 0.000 2.360 47 Y HA 0.748 5.942 4.550 1.073 0.000 0.337 47 Y C -1.930 174.310 175.900 0.566 0.000 1.039 47 Y CA -1.869 56.494 58.100 0.439 0.000 1.109 47 Y CB 1.565 40.145 38.460 0.200 0.000 1.201 47 Y HN 0.096 nan 8.280 nan 0.000 0.458 48 P HA 0.238 nan 4.420 nan 0.000 0.278 48 P C -1.022 176.485 177.300 0.345 0.000 1.266 48 P CA 0.061 63.508 63.100 0.578 0.000 0.807 48 P CB 1.947 33.935 31.700 0.480 0.000 1.094 49 H N -2.445 116.780 119.070 0.259 0.000 2.933 49 H HA 0.213 5.440 4.556 1.118 0.000 0.310 49 H C -1.405 174.063 175.328 0.233 0.000 1.351 49 H CA -0.834 55.321 56.048 0.179 0.000 1.137 49 H CB -0.137 29.665 29.762 0.066 0.000 1.853 49 H HN 0.371 nan 8.280 nan 0.000 0.539 50 W N 2.543 123.923 121.300 0.134 0.000 2.381 50 W HA 0.252 5.558 4.660 1.077 0.000 0.321 50 W C -1.061 175.497 176.519 0.065 0.000 1.407 50 W CA -0.944 56.373 57.345 -0.048 0.000 1.274 50 W CB -0.246 28.935 29.460 -0.465 0.000 1.310 50 W HN 0.384 nan 8.180 nan 0.000 0.551 51 F N 8.228 128.146 119.950 -0.054 0.000 2.303 51 F HA 0.169 5.355 4.527 1.099 0.000 0.368 51 F C 1.779 177.331 175.800 -0.413 0.000 1.105 51 F CA -0.195 57.672 58.000 -0.222 0.000 1.153 51 F CB 0.406 39.359 39.000 -0.079 0.000 1.362 51 F HN 0.444 nan 8.300 nan 0.000 0.511 52 T N 1.062 114.862 114.554 -1.257 0.000 2.737 52 T HA -0.237 4.772 4.350 1.099 0.000 0.269 52 T C 1.362 175.714 174.700 -0.580 0.000 1.040 52 T CA 1.626 63.049 62.100 -1.129 0.000 1.142 52 T CB -0.476 67.720 68.868 -1.121 0.000 0.861 52 T HN 0.697 nan 8.240 nan 0.000 0.456 53 N N 0.787 118.860 118.700 -1.046 0.000 2.741 53 N HA -0.167 5.233 4.740 1.099 0.000 0.250 53 N C 0.902 176.182 175.510 -0.384 0.000 1.115 53 N CA 1.626 54.277 53.050 -0.666 0.000 0.724 53 N CB -1.576 36.904 38.487 -0.013 0.000 1.090 53 N HN 1.357 nan 8.380 nan 0.000 0.558 54 G N -3.141 105.375 108.800 -0.474 0.000 2.157 54 G HA2 -0.320 4.299 3.960 1.099 0.000 0.248 54 G HA3 -0.320 4.299 3.960 1.099 0.000 0.248 54 G C -0.056 174.542 174.900 -0.503 0.000 0.979 54 G CA 0.487 45.303 45.100 -0.473 0.000 0.650 54 G HN 0.500 nan 8.290 nan 0.000 0.529 55 Y N 1.008 121.196 120.300 -0.187 0.000 2.631 55 Y HA 0.579 5.787 4.550 1.096 0.000 0.328 55 Y C 0.674 176.543 175.900 -0.050 0.000 1.118 55 Y CA -0.391 57.669 58.100 -0.067 0.000 1.206 55 Y CB 1.068 39.548 38.460 0.033 0.000 1.337 55 Y HN 0.284 nan 8.280 nan 0.000 0.515 56 D N -1.382 119.170 120.400 0.253 0.000 2.494 56 D HA 0.337 5.636 4.640 1.099 0.000 0.259 56 D C 1.235 177.752 176.300 0.361 0.000 1.109 56 D CA -0.587 53.559 54.000 0.245 0.000 1.040 56 D CB 0.562 41.445 40.800 0.138 0.000 1.175 56 D HN 0.638 nan 8.370 nan 0.000 0.584 57 G N -0.811 108.184 108.800 0.324 0.000 2.479 57 G HA2 -0.253 4.366 3.960 1.099 0.000 0.220 57 G HA3 -0.253 4.366 3.960 1.099 0.000 0.220 57 G C 0.783 175.712 174.900 0.049 0.000 1.115 57 G CA 0.354 45.527 45.100 0.122 0.000 0.757 57 G HN 0.501 nan 8.290 nan 0.000 0.560 58 N N 0.580 119.327 118.700 0.078 0.000 2.314 58 N HA 0.122 5.521 4.740 1.099 0.000 0.200 58 N C 1.539 177.080 175.510 0.052 0.000 1.135 58 N CA 0.728 53.806 53.050 0.046 0.000 0.835 58 N CB 0.400 38.915 38.487 0.048 0.000 0.989 58 N HN 0.363 nan 8.380 nan 0.000 0.478 59 G N 0.809 109.649 108.800 0.066 0.000 2.160 59 G HA2 -0.298 4.321 3.960 1.099 0.000 0.251 59 G HA3 -0.298 4.321 3.960 1.099 0.000 0.251 59 G C 0.029 174.990 174.900 0.102 0.000 1.008 59 G CA 0.249 45.357 45.100 0.012 0.000 0.724 59 G HN 0.269 nan 8.290 nan 0.000 0.514 60 K N -0.424 120.096 120.400 0.200 0.000 2.221 60 K HA 0.713 5.693 4.320 1.099 0.000 0.258 60 K C 0.520 177.291 176.600 0.285 0.000 0.944 60 K CA -0.992 55.424 56.287 0.216 0.000 0.823 60 K CB 1.309 33.879 32.500 0.117 0.000 1.113 60 K HN 0.230 nan 8.250 nan 0.000 0.431 61 L N 3.317 124.677 121.223 0.228 0.000 2.517 61 L HA -0.017 4.982 4.340 1.099 0.000 0.294 61 L C 0.660 177.498 176.870 -0.053 0.000 1.264 61 L CA 0.816 55.643 54.840 -0.022 0.000 0.839 61 L CB 0.280 42.303 42.059 -0.061 0.000 1.098 61 L HN 0.818 nan 8.230 nan 0.000 0.525 62 I N 1.668 122.147 120.570 -0.151 0.000 3.783 62 I HA 0.142 4.971 4.170 1.099 0.000 0.310 62 I C 0.216 176.277 176.117 -0.093 0.000 1.274 62 I CA 0.226 61.460 61.300 -0.110 0.000 1.294 62 I CB -0.659 37.250 38.000 -0.151 0.000 1.051 62 I HN 0.682 nan 8.210 nan 0.000 0.435 63 K N 0.496 120.837 120.400 -0.099 0.000 6.490 63 K HA -0.077 4.903 4.320 1.099 0.000 0.811 63 K C 0.589 177.140 176.600 -0.083 0.000 2.112 63 K CA 0.363 56.604 56.287 -0.076 0.000 1.664 63 K CB -1.592 30.878 32.500 -0.050 0.000 2.161 63 K HN 0.500 nan 8.250 nan 0.000 0.289 64 G N 1.746 110.494 108.800 -0.086 0.000 2.231 64 G HA2 -0.242 4.377 3.960 1.099 0.000 0.206 64 G HA3 -0.242 4.377 3.960 1.099 0.000 0.206 64 G C -0.141 174.697 174.900 -0.103 0.000 0.996 64 G CA 0.095 45.145 45.100 -0.082 0.000 0.645 64 G HN 0.441 nan 8.290 nan 0.000 0.498 65 R N 0.416 120.834 120.500 -0.136 0.000 2.664 65 R HA 0.638 5.637 4.340 1.099 0.000 0.286 65 R C -1.000 175.189 176.300 -0.185 0.000 0.967 65 R CA -0.337 55.663 56.100 -0.167 0.000 0.933 65 R CB 1.605 31.776 30.300 -0.214 0.000 1.146 65 R HN 0.131 nan 8.270 nan 0.000 0.468 66 T N 3.565 118.017 114.554 -0.169 0.000 2.809 66 T HA 0.302 5.311 4.350 1.099 0.000 0.296 66 T C -2.331 172.265 174.700 -0.173 0.000 1.015 66 T CA -1.500 60.508 62.100 -0.154 0.000 0.954 66 T CB 1.571 70.377 68.868 -0.103 0.000 0.950 66 T HN 0.269 nan 8.240 nan 0.000 0.450 67 P HA 0.252 nan 4.420 nan 0.000 0.269 67 P C -0.153 177.092 177.300 -0.090 0.000 1.209 67 P CA -0.481 62.528 63.100 -0.152 0.000 0.776 67 P CB 0.537 32.179 31.700 -0.096 0.000 0.876 68 I N 1.968 122.479 120.570 -0.097 0.000 2.575 68 I HA 0.080 4.910 4.170 1.099 0.000 0.285 68 I C 0.899 176.816 176.117 -0.333 0.000 1.085 68 I CA -0.224 60.923 61.300 -0.255 0.000 1.403 68 I CB 0.596 38.354 38.000 -0.404 0.000 1.409 68 I HN 0.171 nan 8.210 nan 0.000 0.557 69 K N 5.345 125.567 120.400 -0.297 0.000 2.253 69 K HA 0.285 5.264 4.320 1.099 0.000 0.277 69 K C -0.181 176.264 176.600 -0.258 0.000 1.053 69 K CA -0.013 56.173 56.287 -0.168 0.000 0.892 69 K CB 0.404 32.870 32.500 -0.056 0.000 1.102 69 K HN 0.306 nan 8.250 nan 0.000 0.469 70 F N 1.624 121.615 119.950 0.067 0.000 2.754 70 F HA 0.204 5.405 4.527 1.123 0.000 0.297 70 F C 1.702 177.541 175.800 0.064 0.000 1.122 70 F CA 0.514 58.542 58.000 0.046 0.000 1.400 70 F CB 0.407 39.405 39.000 -0.004 0.000 1.117 70 F HN 0.859 nan 8.300 nan 0.000 0.587 71 G N 0.803 109.720 108.800 0.194 0.000 2.143 71 G HA2 -0.309 4.310 3.960 1.099 0.000 0.249 71 G HA3 -0.309 4.310 3.960 1.099 0.000 0.249 71 G C 0.305 175.293 174.900 0.146 0.000 0.981 71 G CA 0.191 45.380 45.100 0.149 0.000 0.665 71 G HN 0.365 nan 8.290 nan 0.000 0.528 72 K N -0.503 119.996 120.400 0.165 0.000 2.371 72 K HA 0.763 5.742 4.320 1.099 0.000 0.251 72 K C 1.462 178.124 176.600 0.103 0.000 0.934 72 K CA -0.155 56.204 56.287 0.120 0.000 0.798 72 K CB 1.374 33.938 32.500 0.107 0.000 1.204 72 K HN 0.332 nan 8.250 nan 0.000 0.427 73 A N 3.036 125.898 122.820 0.070 0.000 1.841 73 A HA -0.216 4.763 4.320 1.099 0.000 0.216 73 A C 1.148 178.757 177.584 0.041 0.000 1.199 73 A CA 2.352 54.419 52.037 0.051 0.000 0.621 73 A CB -0.815 18.203 19.000 0.029 0.000 0.835 73 A HN 0.935 nan 8.150 nan 0.000 0.445 74 D N -0.606 119.808 120.400 0.023 0.000 2.158 74 D HA -0.159 5.140 4.640 1.099 0.000 0.197 74 D C 1.804 178.124 176.300 0.034 0.000 0.995 74 D CA 1.538 55.542 54.000 0.007 0.000 0.846 74 D CB -0.549 40.246 40.800 -0.007 0.000 0.941 74 D HN 0.486 nan 8.370 nan 0.000 0.456 75 c N 0.583 119.209 118.600 0.043 0.000 2.486 75 c HA -0.027 5.202 4.570 1.099 0.000 0.279 75 c C 1.891 176.106 174.090 0.208 0.000 1.302 75 c CA 0.280 56.644 56.329 0.057 0.000 1.720 75 c CB -0.457 42.037 42.510 -0.027 0.000 2.030 75 c HN 0.350 nan 8.230 nan 0.000 0.490 76 D N 0.408 120.932 120.400 0.206 0.000 2.340 76 D HA 0.003 5.302 4.640 1.099 0.000 0.220 76 D C 0.961 177.331 176.300 0.116 0.000 1.039 76 D CA 0.332 54.460 54.000 0.213 0.000 0.866 76 D CB -0.250 40.657 40.800 0.178 0.000 0.913 76 D HN 0.421 nan 8.370 nan 0.000 0.523 77 R N 2.230 122.776 120.500 0.078 0.000 2.351 77 R HA 0.146 5.145 4.340 1.099 0.000 0.318 77 R C -2.597 173.687 176.300 -0.026 0.000 1.055 77 R CA -1.067 55.049 56.100 0.027 0.000 0.968 77 R CB 0.094 30.406 30.300 0.020 0.000 0.974 77 R HN -0.244 nan 8.270 nan 0.000 0.439 78 P HA -0.033 nan 4.420 nan 0.000 0.263 78 P C -2.425 174.786 177.300 -0.148 0.000 1.175 78 P CA -0.462 62.335 63.100 -0.506 0.000 0.761 78 P CB 0.159 31.611 31.700 -0.413 0.000 0.794 79 P HA 0.103 nan 4.420 nan 0.000 0.272 79 P C -0.659 176.519 177.300 -0.203 0.000 1.223 79 P CA 0.009 63.087 63.100 -0.037 0.000 0.784 79 P CB 0.576 32.413 31.700 0.228 0.000 0.923 80 K N 1.996 122.092 120.400 -0.508 0.000 2.626 80 K HA 0.271 5.250 4.320 1.099 0.000 0.223 80 K C -1.395 175.055 176.600 -0.250 0.000 0.992 80 K CA -0.480 55.545 56.287 -0.436 0.000 1.024 80 K CB -0.264 31.829 32.500 -0.679 0.000 1.225 80 K HN 0.522 nan 8.250 nan 0.000 0.498 81 H N 2.066 120.882 119.070 -0.424 0.000 2.658 81 H HA 0.512 5.721 4.556 1.089 0.000 0.337 81 H C -0.897 174.118 175.328 -0.522 0.000 1.009 81 H CA -0.330 55.312 56.048 -0.676 0.000 1.231 81 H CB 1.417 30.124 29.762 -1.758 0.000 1.508 81 H HN 0.556 nan 8.280 nan 0.000 0.517 82 S N 2.855 118.168 115.700 -0.645 0.000 2.652 82 S HA -0.054 5.075 4.470 1.099 0.000 0.267 82 S C 1.505 175.813 174.600 -0.487 0.000 1.201 82 S CA -0.515 57.433 58.200 -0.420 0.000 0.996 82 S CB 1.144 64.176 63.200 -0.279 0.000 1.054 82 S HN 0.794 nan 8.310 nan 0.000 0.561 83 Q N 1.543 121.202 119.800 -0.235 0.000 2.197 83 Q HA -0.220 4.779 4.340 1.099 0.000 0.211 83 Q C 0.725 176.629 176.000 -0.159 0.000 0.993 83 Q CA 2.199 57.919 55.803 -0.137 0.000 0.883 83 Q CB -0.153 28.534 28.738 -0.086 0.000 0.916 83 Q HN 0.730 nan 8.270 nan 0.000 0.418 84 N N -2.680 115.859 118.700 -0.268 0.000 2.307 84 N HA 0.158 5.558 4.740 1.099 0.000 0.248 84 N C 0.170 175.464 175.510 -0.359 0.000 1.322 84 N CA 0.430 53.350 53.050 -0.217 0.000 0.861 84 N CB 0.421 38.838 38.487 -0.116 0.000 1.303 84 N HN 0.267 nan 8.380 nan 0.000 0.498 85 G N 1.443 109.759 108.800 -0.806 0.000 2.341 85 G HA2 -0.289 4.330 3.960 1.099 0.000 0.292 85 G HA3 -0.289 4.330 3.960 1.099 0.000 0.292 85 G C 0.412 175.078 174.900 -0.389 0.000 1.021 85 G CA 0.759 45.344 45.100 -0.860 0.000 0.905 85 G HN 0.460 nan 8.290 nan 0.000 0.508 86 M N 0.121 119.564 119.600 -0.262 0.000 2.414 86 M HA 0.239 5.378 4.480 1.099 0.000 0.357 86 M C 1.456 177.741 176.300 -0.027 0.000 1.059 86 M CA 0.123 55.369 55.300 -0.089 0.000 0.959 86 M CB 1.007 33.576 32.600 -0.051 0.000 1.522 86 M HN 0.325 nan 8.290 nan 0.000 0.551 87 G N 1.168 109.924 108.800 -0.074 0.000 2.474 87 G HA2 -0.010 4.609 3.960 1.099 0.000 0.233 87 G HA3 -0.010 4.609 3.960 1.099 0.000 0.233 87 G C 0.569 175.491 174.900 0.036 0.000 1.278 87 G CA -0.132 44.948 45.100 -0.034 0.000 0.861 87 G HN 0.419 nan 8.290 nan 0.000 0.567 88 K N 0.117 120.530 120.400 0.022 0.000 2.283 88 K HA -0.051 4.928 4.320 1.099 0.000 0.202 88 K C 1.107 177.728 176.600 0.035 0.000 1.048 88 K CA 1.371 57.675 56.287 0.028 0.000 0.948 88 K CB 0.293 32.799 32.500 0.011 0.000 0.742 88 K HN 0.569 nan 8.250 nan 0.000 0.458 89 D N 0.476 120.902 120.400 0.043 0.000 2.479 89 D HA 0.012 5.311 4.640 1.099 0.000 0.218 89 D C -0.808 175.563 176.300 0.118 0.000 1.177 89 D CA -0.241 53.799 54.000 0.067 0.000 0.830 89 D CB 0.272 41.104 40.800 0.054 0.000 1.014 89 D HN -0.095 nan 8.370 nan 0.000 0.503 90 D N 0.246 120.706 120.400 0.100 0.000 2.414 90 D HA 0.223 5.522 4.640 1.099 0.000 0.242 90 D C -0.165 176.232 176.300 0.161 0.000 1.129 90 D CA 0.688 54.739 54.000 0.085 0.000 0.885 90 D CB 0.550 41.400 40.800 0.082 0.000 1.198 90 D HN 0.466 nan 8.370 nan 0.000 0.437 91 H N -0.591 118.530 119.070 0.085 0.000 3.042 91 H HA 0.574 5.786 4.556 1.094 0.000 0.345 91 H C -1.210 174.166 175.328 0.079 0.000 1.052 91 H CA -1.016 55.031 56.048 -0.000 0.000 1.311 91 H CB 0.373 30.128 29.762 -0.011 0.000 1.810 91 H HN 0.424 nan 8.280 nan 0.000 0.505 92 Y N 0.477 120.864 120.300 0.145 0.000 2.930 92 Y HA 0.571 5.771 4.550 1.084 0.000 0.336 92 Y C -2.150 173.847 175.900 0.161 0.000 1.416 92 Y CA -1.829 56.328 58.100 0.094 0.000 1.091 92 Y CB 0.751 39.136 38.460 -0.124 0.000 1.631 92 Y HN 0.617 nan 8.280 nan 0.000 0.436 93 L N 2.428 124.013 121.223 0.604 0.000 2.325 93 L HA 0.662 5.662 4.340 1.099 0.000 0.278 93 L C -0.803 176.306 176.870 0.399 0.000 1.023 93 L CA -0.882 54.178 54.840 0.365 0.000 0.811 93 L CB 1.764 44.049 42.059 0.378 0.000 1.249 93 L HN 0.527 nan 8.230 nan 0.000 0.431 94 L N 2.169 123.353 121.223 -0.064 0.000 2.333 94 L HA 0.523 5.522 4.340 1.099 0.000 0.269 94 L C -0.372 176.282 176.870 -0.361 0.000 1.010 94 L CA -0.567 54.144 54.840 -0.215 0.000 0.818 94 L CB 2.290 43.991 42.059 -0.596 0.000 1.306 94 L HN 0.660 nan 8.230 nan 0.000 0.430 95 E N 1.521 121.618 120.200 -0.171 0.000 2.266 95 E HA 0.637 5.646 4.350 1.099 0.000 0.268 95 E C -1.697 174.964 176.600 0.101 0.000 0.879 95 E CA -0.634 55.682 56.400 -0.140 0.000 0.762 95 E CB 2.786 32.380 29.700 -0.176 0.000 1.199 95 E HN 0.330 nan 8.360 nan 0.000 0.422 96 F N 2.118 122.024 119.950 -0.074 0.000 2.608 96 F HA 0.448 5.748 4.527 1.289 0.000 0.309 96 F C -2.786 172.817 175.800 -0.330 0.000 1.103 96 F CA -2.339 55.606 58.000 -0.090 0.000 0.954 96 F CB 2.369 41.448 39.000 0.132 0.000 1.267 96 F HN 0.341 nan 8.300 nan 0.000 0.444 97 P HA 0.188 nan 4.420 nan 0.000 0.268 97 P C -1.048 175.853 177.300 -0.666 0.000 1.204 97 P CA 0.238 62.717 63.100 -1.036 0.000 0.768 97 P CB 0.953 31.779 31.700 -1.456 0.000 0.842 98 T N 2.764 116.902 114.554 -0.693 0.000 2.909 98 T HA 0.724 5.734 4.350 1.099 0.000 0.299 98 T C -1.443 172.972 174.700 -0.475 0.000 1.073 98 T CA -0.417 61.464 62.100 -0.365 0.000 0.999 98 T CB 0.293 69.027 68.868 -0.224 0.000 1.098 98 T HN 0.046 nan 8.240 nan 0.000 0.477 99 F N 2.692 122.740 119.950 0.163 0.000 2.631 99 F HA 0.483 5.668 4.527 1.096 0.000 0.328 99 F C -1.652 174.253 175.800 0.176 0.000 1.067 99 F CA -2.300 55.864 58.000 0.273 0.000 0.969 99 F CB 1.358 40.454 39.000 0.159 0.000 1.332 99 F HN 0.333 nan 8.300 nan 0.000 0.490 100 P HA -0.138 nan 4.420 nan 0.000 0.217 100 P C 0.700 178.013 177.300 0.021 0.000 1.150 100 P CA 1.553 64.503 63.100 -0.250 0.000 0.832 100 P CB -0.011 31.502 31.700 -0.310 0.000 0.787 101 D N -1.556 118.925 120.400 0.135 0.000 2.348 101 D HA 0.008 5.307 4.640 1.099 0.000 0.216 101 D C 1.471 177.879 176.300 0.180 0.000 0.970 101 D CA 0.991 55.074 54.000 0.137 0.000 0.889 101 D CB -1.274 39.605 40.800 0.133 0.000 0.912 101 D HN 0.207 nan 8.370 nan 0.000 0.524 102 G N 0.652 109.589 108.800 0.228 0.000 2.168 102 G HA2 -0.336 4.284 3.960 1.099 0.000 0.263 102 G HA3 -0.336 4.284 3.960 1.099 0.000 0.263 102 G C 0.352 175.370 174.900 0.196 0.000 0.977 102 G CA 0.443 45.659 45.100 0.194 0.000 0.659 102 G HN 0.911 nan 8.290 nan 0.000 0.533 103 H N 0.629 119.794 119.070 0.159 0.000 2.757 103 H HA 0.409 5.630 4.556 1.109 0.000 0.370 103 H C -0.606 174.859 175.328 0.228 0.000 1.172 103 H CA 0.227 56.354 56.048 0.130 0.000 1.426 103 H CB 0.757 30.530 29.762 0.020 0.000 1.438 103 H HN 0.176 nan 8.280 nan 0.000 0.612 104 D N 1.871 122.404 120.400 0.223 0.000 2.348 104 D HA 0.003 5.303 4.640 1.099 0.000 0.253 104 D C -0.067 176.393 176.300 0.267 0.000 1.161 104 D CA -0.043 54.129 54.000 0.287 0.000 0.876 104 D CB 0.342 41.364 40.800 0.370 0.000 1.160 104 D HN 0.485 nan 8.370 nan 0.000 0.459 105 Y N 2.153 122.569 120.300 0.194 0.000 2.511 105 Y HA -0.031 5.174 4.550 1.092 0.000 0.332 105 Y C 0.647 176.690 175.900 0.238 0.000 1.177 105 Y CA 0.091 58.270 58.100 0.131 0.000 1.422 105 Y CB 0.562 38.947 38.460 -0.125 0.000 1.271 105 Y HN 0.111 nan 8.280 nan 0.000 0.550 106 K N 8.665 128.747 120.400 -0.530 0.000 2.083 106 K HA 0.013 4.993 4.320 1.099 0.000 0.246 106 K C 0.562 176.917 176.600 -0.409 0.000 1.160 106 K CA -0.048 55.979 56.287 -0.434 0.000 1.060 106 K CB -0.543 31.735 32.500 -0.369 0.000 1.417 106 K HN 0.770 nan 8.250 nan 0.000 0.329 107 F N -0.132 119.918 119.950 0.168 0.000 2.307 107 F HA -0.163 5.057 4.527 1.156 0.000 0.301 107 F C 0.933 176.898 175.800 0.275 0.000 1.076 107 F CA 0.942 59.197 58.000 0.426 0.000 1.383 107 F CB -0.161 39.223 39.000 0.639 0.000 1.055 107 F HN 0.287 nan 8.300 nan 0.000 0.526 108 D N 0.663 121.057 120.400 -0.010 0.000 2.339 108 D HA 0.034 5.333 4.640 1.099 0.000 0.217 108 D C 0.730 177.051 176.300 0.035 0.000 1.050 108 D CA 0.560 54.615 54.000 0.091 0.000 0.856 108 D CB 0.058 40.846 40.800 -0.020 0.000 0.922 108 D HN 0.402 nan 8.370 nan 0.000 0.518 109 S N 1.194 116.879 115.700 -0.024 0.000 2.568 109 S HA 0.301 5.430 4.470 1.099 0.000 0.282 109 S C 0.130 174.769 174.600 0.065 0.000 1.338 109 S CA -0.330 57.855 58.200 -0.025 0.000 1.045 109 S CB 1.154 64.289 63.200 -0.107 0.000 0.873 109 S HN 0.230 nan 8.310 nan 0.000 0.516 110 K N -0.126 120.306 120.400 0.053 0.000 2.610 110 K HA 0.410 5.389 4.320 1.099 0.000 0.278 110 K C -1.520 175.112 176.600 0.053 0.000 0.964 110 K CA -1.151 55.181 56.287 0.075 0.000 0.859 110 K CB 0.440 32.988 32.500 0.079 0.000 1.434 110 K HN 0.452 nan 8.250 nan 0.000 0.410 111 K N 1.190 121.624 120.400 0.058 0.000 4.075 111 K HA -0.144 4.835 4.320 1.099 0.000 0.278 111 K C -2.056 174.564 176.600 0.034 0.000 0.862 111 K CA 0.674 56.987 56.287 0.043 0.000 0.762 111 K CB -1.568 30.953 32.500 0.036 0.000 1.660 111 K HN 0.726 nan 8.250 nan 0.000 0.437 112 P HA 0.194 nan 4.420 nan 0.000 0.293 112 P C -0.626 176.713 177.300 0.066 0.000 1.291 112 P CA -0.903 62.230 63.100 0.055 0.000 0.867 112 P CB 1.115 32.846 31.700 0.051 0.000 1.074 113 K N 0.890 121.354 120.400 0.106 0.000 2.219 113 K HA 0.178 5.157 4.320 1.099 0.000 0.258 113 K C 0.245 176.927 176.600 0.137 0.000 1.008 113 K CA -0.664 55.706 56.287 0.139 0.000 0.928 113 K CB 0.963 33.617 32.500 0.256 0.000 0.983 113 K HN 0.483 nan 8.250 nan 0.000 0.484 114 E N 1.209 121.451 120.200 0.070 0.000 2.415 114 E HA -0.126 4.883 4.350 1.099 0.000 0.262 114 E C -0.565 176.231 176.600 0.327 0.000 1.038 114 E CA -0.417 56.028 56.400 0.075 0.000 0.921 114 E CB 0.615 30.209 29.700 -0.177 0.000 0.950 114 E HN 0.612 nan 8.360 nan 0.000 0.438 115 D N 4.432 124.991 120.400 0.266 0.000 2.434 115 D HA -0.015 5.284 4.640 1.099 0.000 0.252 115 D C -1.498 175.082 176.300 0.468 0.000 1.185 115 D CA -1.582 52.596 54.000 0.297 0.000 0.886 115 D CB 1.204 42.133 40.800 0.215 0.000 1.148 115 D HN 0.302 nan 8.370 nan 0.000 0.483 116 P HA 0.098 nan 4.420 nan 0.000 0.241 116 P C 0.759 178.016 177.300 -0.071 0.000 1.191 116 P CA 0.399 63.483 63.100 -0.027 0.000 0.771 116 P CB 0.211 31.697 31.700 -0.357 0.000 0.929 117 G N 1.976 110.862 108.800 0.144 0.000 2.749 117 G HA2 -0.213 4.407 3.960 1.099 0.000 0.242 117 G HA3 -0.213 4.407 3.960 1.099 0.000 0.242 117 G C -1.779 173.114 174.900 -0.011 0.000 1.364 117 G CA 0.119 45.283 45.100 0.107 0.000 0.888 117 G HN 0.105 nan 8.290 nan 0.000 0.566 118 P HA 0.309 nan 4.420 nan 0.000 0.228 118 P C 0.843 178.145 177.300 0.003 0.000 1.166 118 P CA 1.658 64.820 63.100 0.102 0.000 0.812 118 P CB 0.266 32.045 31.700 0.131 0.000 0.857 119 A N 0.944 123.657 122.820 -0.178 0.000 2.304 119 A HA 0.619 5.598 4.320 1.099 0.000 0.301 119 A C 0.188 177.492 177.584 -0.467 0.000 1.132 119 A CA -0.417 51.403 52.037 -0.362 0.000 0.819 119 A CB 0.689 19.355 19.000 -0.557 0.000 1.094 119 A HN -0.050 nan 8.150 nan 0.000 0.492 120 R N 0.776 121.004 120.500 -0.454 0.000 2.673 120 R HA 0.480 5.479 4.340 1.099 0.000 0.281 120 R C -1.545 174.528 176.300 -0.378 0.000 0.991 120 R CA -0.735 55.116 56.100 -0.414 0.000 0.896 120 R CB 1.814 31.893 30.300 -0.367 0.000 1.201 120 R HN 0.530 nan 8.270 nan 0.000 0.457 121 V N 4.521 124.290 119.914 -0.241 0.000 2.407 121 V HA 0.385 5.164 4.120 1.099 0.000 0.278 121 V C -0.348 175.693 176.094 -0.089 0.000 1.037 121 V CA -0.596 61.597 62.300 -0.178 0.000 0.900 121 V CB 0.983 32.761 31.823 -0.076 0.000 0.983 121 V HN 0.475 nan 8.190 nan 0.000 0.459 122 I N 8.798 129.184 120.570 -0.306 0.000 2.377 122 I HA 0.561 5.390 4.170 1.099 0.000 0.293 122 I C -0.376 175.538 176.117 -0.338 0.000 0.987 122 I CA -0.284 60.763 61.300 -0.421 0.000 1.185 122 I CB 1.098 38.649 38.000 -0.748 0.000 1.341 122 I HN 0.821 nan 8.210 nan 0.000 0.455 123 Y N 2.045 122.134 120.300 -0.351 0.000 2.670 123 Y HA 0.671 5.112 4.550 -0.182 0.000 0.334 123 Y C -0.051 175.772 175.900 -0.129 0.000 1.185 123 Y CA -1.617 56.319 58.100 -0.274 0.000 1.053 123 Y CB 0.251 38.605 38.460 -0.178 0.000 1.298 123 Y HN 0.548 nan 8.280 nan 0.000 0.459 124 T N -1.012 113.520 114.554 -0.037 0.000 2.904 124 T HA 0.435 5.444 4.350 1.099 0.000 0.290 124 T C -1.200 173.483 174.700 -0.029 0.000 1.018 124 T CA -0.358 61.715 62.100 -0.046 0.000 1.075 124 T CB 1.186 70.040 68.868 -0.024 0.000 0.986 124 T HN 0.791 nan 8.240 nan 0.000 0.523 125 Y N 3.592 123.736 120.300 -0.260 0.000 2.352 125 Y HA 0.517 5.696 4.550 1.049 0.000 0.339 125 Y C -2.199 173.523 175.900 -0.295 0.000 0.992 125 Y CA -2.623 55.261 58.100 -0.360 0.000 1.100 125 Y CB 2.515 40.475 38.460 -0.833 0.000 1.192 125 Y HN 0.477 nan 8.280 nan 0.000 0.458 126 P HA 0.159 nan 4.420 nan 0.000 0.274 126 P C -0.693 176.404 177.300 -0.338 0.000 1.352 126 P CA 0.313 62.888 63.100 -0.875 0.000 0.947 126 P CB 0.597 31.622 31.700 -1.126 0.000 1.437 127 N N 1.256 119.842 118.700 -0.191 0.000 2.235 127 N HA 0.061 5.460 4.740 1.099 0.000 0.209 127 N C 0.197 175.712 175.510 0.008 0.000 1.122 127 N CA -0.126 52.874 53.050 -0.083 0.000 0.845 127 N CB -0.117 38.326 38.487 -0.073 0.000 1.004 127 N HN 0.135 nan 8.380 nan 0.000 0.499 128 K N 0.219 120.661 120.400 0.070 0.000 3.078 128 K HA -0.143 4.836 4.320 1.099 0.000 0.261 128 K C -0.528 176.153 176.600 0.136 0.000 0.947 128 K CA 0.233 56.636 56.287 0.194 0.000 0.702 128 K CB -1.737 30.842 32.500 0.132 0.000 1.318 128 K HN 0.003 nan 8.250 nan 0.000 0.473 129 V N 1.577 121.547 119.914 0.093 0.000 2.572 129 V HA 0.051 4.830 4.120 1.099 0.000 0.291 129 V C 0.536 176.683 176.094 0.089 0.000 1.039 129 V CA -0.299 62.050 62.300 0.080 0.000 1.055 129 V CB 0.175 32.018 31.823 0.033 0.000 0.969 129 V HN 0.230 nan 8.190 nan 0.000 0.482 130 F N 4.833 124.759 119.950 -0.040 0.000 2.504 130 F HA 0.188 5.361 4.527 1.076 0.000 0.369 130 F C 0.986 176.715 175.800 -0.118 0.000 1.082 130 F CA -0.116 57.826 58.000 -0.097 0.000 1.216 130 F CB 0.610 39.543 39.000 -0.112 0.000 1.108 130 F HN 0.569 nan 8.300 nan 0.000 0.554 131 c N 3.673 121.634 118.600 -1.064 0.000 2.563 131 c HA 0.711 5.940 4.570 1.099 0.000 0.346 131 c C 0.979 174.363 174.090 -1.177 0.000 1.334 131 c CA 0.348 56.056 56.329 -1.034 0.000 1.938 131 c CB -0.542 41.189 42.510 -1.298 0.000 2.445 131 c HN 1.126 nan 8.230 nan 0.000 0.541 132 G N -0.178 107.574 108.800 -1.747 0.000 2.343 132 G HA2 0.366 4.985 3.960 1.099 0.000 0.289 132 G HA3 0.366 4.985 3.960 1.099 0.000 0.289 132 G C -1.971 172.344 174.900 -0.976 0.000 1.295 132 G CA -0.640 43.715 45.100 -1.241 0.000 0.869 132 G HN 0.071 nan 8.290 nan 0.000 0.522 133 I N 1.009 121.022 120.570 -0.928 0.000 2.436 133 I HA 0.569 5.398 4.170 1.099 0.000 0.289 133 I C 0.455 176.366 176.117 -0.342 0.000 1.010 133 I CA -1.160 59.757 61.300 -0.637 0.000 1.098 133 I CB 1.753 39.295 38.000 -0.764 0.000 1.266 133 I HN 0.651 nan 8.210 nan 0.000 0.434 134 V N 3.047 122.762 119.914 -0.331 0.000 3.166 134 V HA 1.061 5.841 4.120 1.099 0.000 0.317 134 V C -0.429 175.494 176.094 -0.286 0.000 1.136 134 V CA -0.589 61.566 62.300 -0.241 0.000 1.035 134 V CB 1.901 33.562 31.823 -0.270 0.000 1.110 134 V HN 0.874 nan 8.190 nan 0.000 0.450 135 A N -0.115 122.569 122.820 -0.227 0.000 2.577 135 A HA 0.614 5.593 4.320 1.099 0.000 0.297 135 A C -0.833 176.651 177.584 -0.167 0.000 1.060 135 A CA -0.712 51.206 52.037 -0.199 0.000 0.697 135 A CB 0.846 19.788 19.000 -0.097 0.000 1.281 135 A HN 1.086 nan 8.150 nan 0.000 0.402 136 H N 1.603 120.648 119.070 -0.041 0.000 2.928 136 H HA 0.024 5.239 4.556 1.097 0.000 0.338 136 H C 1.265 176.583 175.328 -0.017 0.000 1.047 136 H CA 1.287 57.322 56.048 -0.023 0.000 1.435 136 H CB 1.241 30.993 29.762 -0.016 0.000 1.428 136 H HN 0.944 nan 8.280 nan 0.000 0.590 137 Q N 3.112 122.953 119.800 0.068 0.000 2.084 137 Q HA -0.110 4.889 4.340 1.099 0.000 0.202 137 Q C 0.415 176.424 176.000 0.016 0.000 0.978 137 Q CA 1.358 57.175 55.803 0.025 0.000 0.844 137 Q CB 0.422 29.152 28.738 -0.013 0.000 0.898 137 Q HN 0.532 nan 8.270 nan 0.000 0.426 138 R N -0.948 119.539 120.500 -0.022 0.000 2.574 138 R HA 0.446 5.445 4.340 1.099 0.000 0.288 138 R C -0.448 175.809 176.300 -0.073 0.000 1.004 138 R CA 0.297 56.330 56.100 -0.111 0.000 0.895 138 R CB 1.300 31.359 30.300 -0.402 0.000 1.191 138 R HN 0.375 nan 8.270 nan 0.000 0.444 139 G N 2.917 111.775 108.800 0.095 0.000 2.601 139 G HA2 -0.356 4.263 3.960 1.099 0.000 0.252 139 G HA3 -0.356 4.263 3.960 1.099 0.000 0.252 139 G C -0.181 174.751 174.900 0.053 0.000 1.294 139 G CA 0.215 45.409 45.100 0.158 0.000 0.912 139 G HN 0.810 nan 8.290 nan 0.000 0.574 140 N N 1.005 119.685 118.700 -0.033 0.000 2.251 140 N HA 0.228 5.627 4.740 1.099 0.000 0.217 140 N C 0.513 175.630 175.510 -0.655 0.000 1.124 140 N CA 0.110 53.043 53.050 -0.195 0.000 0.843 140 N CB 0.334 38.781 38.487 -0.067 0.000 1.024 140 N HN 0.544 nan 8.380 nan 0.000 0.501 141 Q N -0.939 118.550 119.800 -0.518 0.000 2.683 141 Q HA 0.568 5.567 4.340 1.099 0.000 0.302 141 Q C 0.131 176.066 176.000 -0.110 0.000 1.042 141 Q CA -0.875 54.635 55.803 -0.489 0.000 0.773 141 Q CB 2.226 30.846 28.738 -0.197 0.000 1.508 141 Q HN 0.128 nan 8.270 nan 0.000 0.459 142 G N 1.095 109.913 108.800 0.030 0.000 2.584 142 G HA2 -0.252 4.367 3.960 1.099 0.000 0.229 142 G HA3 -0.252 4.367 3.960 1.099 0.000 0.229 142 G C -0.853 174.157 174.900 0.182 0.000 1.320 142 G CA -0.092 45.054 45.100 0.077 0.000 0.891 142 G HN 0.694 nan 8.290 nan 0.000 0.573 143 D N 0.170 120.612 120.400 0.069 0.000 2.493 143 D HA 0.364 5.664 4.640 1.099 0.000 0.240 143 D C 0.681 176.983 176.300 0.004 0.000 1.142 143 D CA 0.411 54.426 54.000 0.025 0.000 0.872 143 D CB 0.239 41.029 40.800 -0.016 0.000 1.173 143 D HN 0.513 nan 8.370 nan 0.000 0.467 144 L N 4.811 126.001 121.223 -0.054 0.000 2.265 144 L HA 0.424 5.424 4.340 1.099 0.000 0.289 144 L C 0.598 177.424 176.870 -0.074 0.000 1.033 144 L CA -0.589 54.158 54.840 -0.155 0.000 0.814 144 L CB 0.913 42.889 42.059 -0.138 0.000 1.203 144 L HN 0.294 nan 8.230 nan 0.000 0.423 145 R N 2.664 123.114 120.500 -0.084 0.000 2.668 145 R HA 0.499 5.499 4.340 1.099 0.000 0.279 145 R C -0.834 175.435 176.300 -0.052 0.000 0.976 145 R CA -1.169 54.900 56.100 -0.052 0.000 0.978 145 R CB 2.024 32.309 30.300 -0.025 0.000 1.133 145 R HN 0.304 nan 8.270 nan 0.000 0.484 146 L N 1.862 123.062 121.223 -0.039 0.000 2.410 146 L HA 0.162 5.161 4.340 1.099 0.000 0.273 146 L C -0.500 176.430 176.870 0.100 0.000 1.152 146 L CA 0.090 54.937 54.840 0.011 0.000 0.855 146 L CB 0.521 42.565 42.059 -0.025 0.000 1.129 146 L HN 0.665 nan 8.230 nan 0.000 0.463 147 c N 2.045 120.768 118.600 0.206 0.000 2.411 147 c HA 0.614 5.843 4.570 1.099 0.000 0.358 147 c C 0.812 175.115 174.090 0.354 0.000 1.349 147 c CA -0.671 55.823 56.329 0.274 0.000 2.326 147 c CB 1.027 43.715 42.510 0.296 0.000 2.166 147 c HN 0.935 nan 8.230 nan 0.000 0.609 148 S N 0.425 116.284 115.700 0.266 0.000 2.687 148 S HA 0.719 5.848 4.470 1.099 0.000 0.283 148 S C -0.378 174.230 174.600 0.013 0.000 1.170 148 S CA -0.285 57.991 58.200 0.127 0.000 1.008 148 S CB 0.925 64.161 63.200 0.061 0.000 1.026 148 S HN 0.995 nan 8.310 nan 0.000 0.541 149 H N 0.000 118.810 119.070 -0.434 0.000 2.539 149 H HA 0.000 5.219 4.556 1.105 0.000 0.296 149 H CA 0.000 55.662 56.048 -0.643 0.000 1.023 149 H CB 0.000 28.736 29.762 -1.709 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496