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 2cjl_1_A DATA FIRST_RESID 12 DATA SEQUENCE FVVSEAQFDQ MFPSRNSFYT YSGLTAALSA YPGFSNTGSD TVKKQEAAAF DATA SEQUENCE LANVGHETGG LVYVVEQNTA NYPHYcDASQ PYGcPAGNDK YYGRGPVQLS DATA SEQUENCE WNFNYKAAGD ALGIDLLNNP DLVQNDSAVA WKTGLWYWNT QTGPGTMTPH DATA SEQUENCE DAMVNGAGFG ETIRSINGSL EcDGGNPGQV QSRIDNYERF TQLLGVEPGG DATA SEQUENCE NLSc 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.817 175.800 0.028 0.000 0.967 12 F CA 0.000 58.005 58.000 0.009 0.000 1.383 12 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 13 V N 2.035 121.848 119.914 -0.168 0.000 3.305 13 V HA 0.094 4.214 4.120 0.000 0.000 0.269 13 V C 0.049 175.876 176.094 -0.443 0.000 1.157 13 V CA 0.685 62.830 62.300 -0.259 0.000 1.157 13 V CB -0.674 31.047 31.823 -0.170 0.000 0.772 13 V HN 0.319 nan 8.190 nan 0.000 0.498 14 V N 2.448 121.822 119.914 -0.901 0.000 2.357 14 V HA 0.516 4.636 4.120 0.000 0.000 0.284 14 V C 0.616 176.560 176.094 -0.250 0.000 1.018 14 V CA 0.214 62.154 62.300 -0.599 0.000 0.841 14 V CB 1.212 32.634 31.823 -0.667 0.000 0.991 14 V HN 0.623 nan 8.190 nan 0.000 0.437 15 S N 2.779 118.393 115.700 -0.143 0.000 2.624 15 S HA 0.217 4.687 4.470 0.000 0.000 0.263 15 S C 1.106 175.477 174.600 -0.381 0.000 1.287 15 S CA 0.041 58.167 58.200 -0.124 0.000 0.990 15 S CB 1.180 64.306 63.200 -0.124 0.000 0.950 15 S HN 0.813 nan 8.310 nan 0.000 0.561 16 E N 0.828 120.569 120.200 -0.765 0.000 2.085 16 E HA -0.165 4.185 4.350 0.000 0.000 0.194 16 E C 2.102 178.477 176.600 -0.376 0.000 0.994 16 E CA 1.235 56.972 56.400 -1.106 0.000 0.801 16 E CB -0.587 28.632 29.700 -0.803 0.000 0.743 16 E HN 0.823 nan 8.360 nan 0.000 0.453 17 A N 0.516 123.197 122.820 -0.232 0.000 1.930 17 A HA -0.211 4.109 4.320 0.000 0.000 0.217 17 A C 2.028 179.548 177.584 -0.107 0.000 1.175 17 A CA 1.444 53.407 52.037 -0.123 0.000 0.627 17 A CB -0.397 18.544 19.000 -0.099 0.000 0.815 17 A HN 0.313 nan 8.150 nan 0.000 0.443 18 Q N -1.759 117.966 119.800 -0.126 0.000 2.079 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 18 Q C 1.890 177.815 176.000 -0.125 0.000 0.974 18 Q CA 1.559 57.278 55.803 -0.140 0.000 0.840 18 Q CB -0.317 28.325 28.738 -0.159 0.000 0.898 18 Q HN 0.738 nan 8.270 nan 0.000 0.430 19 F N 1.933 121.777 119.950 -0.177 0.000 2.126 19 F HA -0.254 4.273 4.527 0.000 0.000 0.299 19 F C 1.747 177.566 175.800 0.031 0.000 1.096 19 F CA 1.895 59.884 58.000 -0.018 0.000 1.255 19 F CB -0.160 38.929 39.000 0.148 0.000 0.997 19 F HN 0.060 nan 8.300 nan 0.000 0.479 20 D N -0.255 120.181 120.400 0.060 0.000 2.123 20 D HA -0.259 4.381 4.640 0.000 0.000 0.196 20 D C 2.215 178.457 176.300 -0.097 0.000 0.992 20 D CA 1.537 55.539 54.000 0.003 0.000 0.833 20 D CB -0.303 40.519 40.800 0.036 0.000 0.954 20 D HN 0.520 nan 8.370 nan 0.000 0.455 21 Q N -0.943 118.774 119.800 -0.138 0.000 2.172 21 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 21 Q C 2.106 177.961 176.000 -0.241 0.000 0.964 21 Q CA 0.696 56.409 55.803 -0.151 0.000 0.855 21 Q CB 0.018 28.673 28.738 -0.138 0.000 0.918 21 Q HN 0.351 nan 8.270 nan 0.000 0.444 22 M N -0.756 118.567 119.600 -0.462 0.000 2.229 22 M HA -0.081 4.399 4.480 0.000 0.000 0.264 22 M C -0.137 175.670 176.300 -0.822 0.000 1.063 22 M CA 1.239 56.025 55.300 -0.856 0.000 1.114 22 M CB 0.404 32.064 32.600 -1.567 0.000 1.387 22 M HN 0.081 nan 8.290 nan 0.000 0.420 23 F N -0.592 119.210 119.950 -0.247 0.000 2.584 23 F HA 0.287 4.814 4.527 0.000 0.000 0.328 23 F C -1.779 173.949 175.800 -0.119 0.000 1.407 23 F CA -1.631 56.262 58.000 -0.178 0.000 1.145 23 F CB 0.355 39.155 39.000 -0.334 0.000 1.440 23 F HN -0.072 nan 8.300 nan 0.000 0.580 24 P HA -0.026 nan 4.420 nan 0.000 0.233 24 P C 0.878 178.213 177.300 0.057 0.000 1.167 24 P CA 0.882 64.004 63.100 0.038 0.000 0.770 24 P CB 0.441 32.149 31.700 0.012 0.000 0.837 25 S N -0.595 115.149 115.700 0.074 0.000 2.557 25 S HA 0.086 4.556 4.470 0.000 0.000 0.223 25 S C 0.884 175.519 174.600 0.057 0.000 0.969 25 S CA -0.590 57.641 58.200 0.053 0.000 0.927 25 S CB -0.330 62.892 63.200 0.036 0.000 0.806 25 S HN 0.302 nan 8.310 nan 0.000 0.489 26 R N 2.272 122.831 120.500 0.099 0.000 2.698 26 R HA 0.120 4.460 4.340 0.000 0.000 0.266 26 R C -0.086 176.301 176.300 0.144 0.000 1.026 26 R CA -0.303 55.868 56.100 0.119 0.000 1.102 26 R CB 0.097 30.483 30.300 0.143 0.000 0.978 26 R HN -0.009 nan 8.270 nan 0.000 0.436 27 N N 1.403 120.217 118.700 0.190 0.000 2.412 27 N HA -0.111 4.629 4.740 0.000 0.000 0.258 27 N C 0.672 176.333 175.510 0.253 0.000 1.236 27 N CA 0.714 53.879 53.050 0.192 0.000 0.882 27 N CB 1.000 39.606 38.487 0.199 0.000 1.066 27 N HN 0.772 nan 8.380 nan 0.000 0.465 28 S N 3.765 119.573 115.700 0.180 0.000 2.507 28 S HA -0.152 4.318 4.470 0.000 0.000 0.235 28 S C 1.768 176.477 174.600 0.182 0.000 0.988 28 S CA 0.177 58.484 58.200 0.178 0.000 0.944 28 S CB -0.513 62.762 63.200 0.125 0.000 0.762 28 S HN 0.649 nan 8.310 nan 0.000 0.526 29 F N 2.370 122.320 119.950 -0.000 0.000 2.120 29 F HA -0.024 4.503 4.527 0.000 0.000 0.300 29 F C 0.499 176.266 175.800 -0.056 0.000 1.095 29 F CA 0.629 58.560 58.000 -0.116 0.000 1.249 29 F CB -0.555 38.243 39.000 -0.336 0.000 0.995 29 F HN 0.194 nan 8.300 nan 0.000 0.480 30 Y N 1.744 122.091 120.300 0.079 0.000 2.585 30 Y HA 0.245 4.795 4.550 0.000 0.000 0.354 30 Y C 0.680 176.766 175.900 0.309 0.000 1.024 30 Y CA -0.427 57.736 58.100 0.105 0.000 1.321 30 Y CB -0.182 38.411 38.460 0.221 0.000 1.151 30 Y HN -0.037 nan 8.280 nan 0.000 0.525 31 T N -0.930 113.831 114.554 0.346 0.000 2.902 31 T HA 0.121 4.471 4.350 0.000 0.000 0.283 31 T C 0.650 175.375 174.700 0.042 0.000 1.009 31 T CA -0.721 61.516 62.100 0.229 0.000 1.051 31 T CB 1.001 69.910 68.868 0.068 0.000 0.999 31 T HN 0.647 nan 8.240 nan 0.000 0.474 32 Y N 2.674 122.805 120.300 -0.282 0.000 2.224 32 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 32 Y C 2.707 178.361 175.900 -0.409 0.000 1.146 32 Y CA 2.243 59.921 58.100 -0.703 0.000 1.182 32 Y CB -0.350 37.810 38.460 -0.500 0.000 0.983 32 Y HN 0.835 nan 8.280 nan 0.000 0.524 33 S N -0.655 114.933 115.700 -0.187 0.000 2.399 33 S HA -0.129 4.341 4.470 0.000 0.000 0.231 33 S C 2.249 176.704 174.600 -0.242 0.000 1.022 33 S CA 1.000 59.079 58.200 -0.202 0.000 0.983 33 S CB -1.374 61.794 63.200 -0.053 0.000 0.803 33 S HN 0.554 nan 8.310 nan 0.000 0.480 34 G N 1.832 110.532 108.800 -0.168 0.000 2.418 34 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 34 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 34 G C 1.364 176.140 174.900 -0.206 0.000 1.158 34 G CA 0.952 46.016 45.100 -0.060 0.000 0.771 34 G HN 0.470 nan 8.290 nan 0.000 0.545 35 L N 1.772 122.576 121.223 -0.698 0.000 2.017 35 L HA -0.046 4.294 4.340 0.000 0.000 0.208 35 L C 3.141 179.551 176.870 -0.767 0.000 1.073 35 L CA 2.917 57.092 54.840 -1.108 0.000 0.745 35 L CB -1.207 39.851 42.059 -1.667 0.000 0.894 35 L HN 0.370 nan 8.230 nan 0.000 0.432 36 T N -2.872 111.210 114.554 -0.787 0.000 2.833 36 T HA -0.112 4.238 4.350 0.000 0.000 0.269 36 T C 1.904 176.376 174.700 -0.381 0.000 1.054 36 T CA 1.056 62.776 62.100 -0.632 0.000 1.135 36 T CB -0.925 67.590 68.868 -0.588 0.000 0.869 36 T HN 0.371 nan 8.240 nan 0.000 0.466 37 A N 1.701 124.348 122.820 -0.289 0.000 1.972 37 A HA 0.386 4.706 4.320 0.000 0.000 0.219 37 A C 2.748 180.246 177.584 -0.143 0.000 1.169 37 A CA 1.623 53.557 52.037 -0.171 0.000 0.635 37 A CB -1.224 17.706 19.000 -0.115 0.000 0.810 37 A HN 0.767 nan 8.150 nan 0.000 0.446 38 A N -0.353 122.372 122.820 -0.157 0.000 2.014 38 A HA 0.111 4.431 4.320 0.000 0.000 0.218 38 A C 2.030 179.544 177.584 -0.117 0.000 1.163 38 A CA 1.036 53.023 52.037 -0.084 0.000 0.652 38 A CB -0.501 18.499 19.000 -0.000 0.000 0.808 38 A HN 0.468 nan 8.150 nan 0.000 0.449 39 L N 0.622 121.716 121.223 -0.215 0.000 2.079 39 L HA -0.217 4.124 4.340 0.000 0.000 0.210 39 L C 2.921 179.737 176.870 -0.089 0.000 1.081 39 L CA 1.593 56.323 54.840 -0.184 0.000 0.752 39 L CB -0.592 41.290 42.059 -0.296 0.000 0.896 39 L HN 0.609 nan 8.230 nan 0.000 0.433 40 S N -0.005 115.633 115.700 -0.104 0.000 2.442 40 S HA -0.153 4.317 4.470 0.000 0.000 0.236 40 S C 2.083 176.605 174.600 -0.129 0.000 1.007 40 S CA 0.810 58.954 58.200 -0.092 0.000 0.965 40 S CB -0.387 62.761 63.200 -0.086 0.000 0.773 40 S HN 0.380 nan 8.310 nan 0.000 0.504 41 A N 0.160 122.889 122.820 -0.152 0.000 2.015 41 A HA 0.181 4.501 4.320 0.000 0.000 0.219 41 A C 0.526 177.669 177.584 -0.735 0.000 1.163 41 A CA 0.578 52.407 52.037 -0.348 0.000 0.646 41 A CB -0.437 18.430 19.000 -0.221 0.000 0.806 41 A HN 0.662 nan 8.150 nan 0.000 0.448 42 Y N -1.125 119.150 120.300 -0.041 0.000 2.592 42 Y HA 0.291 4.842 4.550 0.000 0.000 0.354 42 Y C -1.932 173.974 175.900 0.010 0.000 1.063 42 Y CA -1.902 56.181 58.100 -0.029 0.000 1.205 42 Y CB 1.161 39.584 38.460 -0.062 0.000 1.106 42 Y HN 0.152 nan 8.280 nan 0.000 0.649 43 P HA -0.112 nan 4.420 nan 0.000 0.225 43 P C 1.526 178.886 177.300 0.098 0.000 1.148 43 P CA 1.347 64.480 63.100 0.055 0.000 0.779 43 P CB 0.343 32.050 31.700 0.011 0.000 0.780 44 G N -0.938 107.934 108.800 0.119 0.000 2.572 44 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 44 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 44 G C 0.200 175.225 174.900 0.209 0.000 1.133 44 G CA -0.367 44.817 45.100 0.140 0.000 0.791 44 G HN 0.283 nan 8.290 nan 0.000 0.538 45 F N 1.820 121.805 119.950 0.057 0.000 2.504 45 F HA 0.350 4.877 4.527 0.000 0.000 0.369 45 F C 1.039 176.928 175.800 0.149 0.000 1.082 45 F CA 0.100 58.160 58.000 0.100 0.000 1.216 45 F CB 0.622 39.613 39.000 -0.015 0.000 1.108 45 F HN 0.096 nan 8.300 nan 0.000 0.554 46 S N 3.245 118.608 115.700 -0.562 0.000 3.521 46 S HA -0.319 4.151 4.470 0.000 0.000 0.328 46 S C 0.329 174.883 174.600 -0.077 0.000 1.165 46 S CA 1.233 59.192 58.200 -0.402 0.000 0.941 46 S CB -1.591 61.290 63.200 -0.531 0.000 0.951 46 S HN 0.862 nan 8.310 nan 0.000 0.539 47 N N 0.049 118.759 118.700 0.017 0.000 2.217 47 N HA 0.174 4.915 4.740 0.000 0.000 0.239 47 N C -1.088 174.470 175.510 0.080 0.000 1.330 47 N CA 0.219 53.303 53.050 0.057 0.000 0.838 47 N CB 1.015 39.544 38.487 0.070 0.000 1.287 47 N HN 0.257 nan 8.380 nan 0.000 0.498 48 T N -0.194 114.419 114.554 0.098 0.000 2.812 48 T HA 0.734 5.084 4.350 0.000 0.000 0.282 48 T C 0.270 175.004 174.700 0.056 0.000 0.990 48 T CA 0.001 62.161 62.100 0.100 0.000 0.960 48 T CB 1.478 70.451 68.868 0.174 0.000 0.948 48 T HN 0.411 nan 8.240 nan 0.000 0.438 49 G N 2.777 111.603 108.800 0.042 0.000 2.615 49 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 49 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 49 G C 0.064 174.979 174.900 0.025 0.000 1.339 49 G CA -0.432 44.685 45.100 0.028 0.000 0.884 49 G HN 1.450 nan 8.290 nan 0.000 0.559 50 S N -0.264 115.448 115.700 0.020 0.000 2.589 50 S HA 0.374 4.844 4.470 0.000 0.000 0.265 50 S C 1.059 175.668 174.600 0.014 0.000 1.342 50 S CA 0.914 59.124 58.200 0.016 0.000 1.005 50 S CB 1.227 64.436 63.200 0.015 0.000 0.909 50 S HN 0.620 nan 8.310 nan 0.000 0.555 51 D N 1.462 121.866 120.400 0.008 0.000 2.190 51 D HA -0.069 4.571 4.640 0.000 0.000 0.200 51 D C 1.912 178.211 176.300 -0.001 0.000 0.992 51 D CA 1.733 55.733 54.000 0.000 0.000 0.854 51 D CB -0.844 39.953 40.800 -0.006 0.000 0.936 51 D HN 0.732 nan 8.370 nan 0.000 0.462 52 T N 0.103 114.661 114.554 0.006 0.000 2.674 52 T HA -0.107 4.243 4.350 0.000 0.000 0.265 52 T C 2.250 176.969 174.700 0.032 0.000 1.039 52 T CA 0.922 63.030 62.100 0.013 0.000 1.150 52 T CB -0.411 68.467 68.868 0.016 0.000 0.864 52 T HN -0.001 nan 8.240 nan 0.000 0.427 53 V N 1.526 121.462 119.914 0.037 0.000 2.407 53 V HA -0.174 3.946 4.120 0.000 0.000 0.248 53 V C 2.457 178.582 176.094 0.052 0.000 1.055 53 V CA 1.550 63.883 62.300 0.054 0.000 1.049 53 V CB -0.517 31.331 31.823 0.041 0.000 0.662 53 V HN 0.481 nan 8.190 nan 0.000 0.455 54 K N 0.076 120.489 120.400 0.022 0.000 2.063 54 K HA -0.205 4.115 4.320 0.000 0.000 0.208 54 K C 2.236 178.823 176.600 -0.023 0.000 1.048 54 K CA 1.564 57.846 56.287 -0.009 0.000 0.928 54 K CB -0.215 32.276 32.500 -0.014 0.000 0.713 54 K HN 0.424 nan 8.250 nan 0.000 0.442 55 K N 0.820 121.214 120.400 -0.010 0.000 2.103 55 K HA -0.114 4.206 4.320 0.000 0.000 0.204 55 K C 2.245 178.879 176.600 0.056 0.000 1.052 55 K CA 1.106 57.381 56.287 -0.019 0.000 0.945 55 K CB 0.037 32.513 32.500 -0.041 0.000 0.722 55 K HN 0.170 nan 8.250 nan 0.000 0.443 56 Q N 0.721 120.587 119.800 0.110 0.000 2.084 56 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 56 Q C 2.113 178.326 176.000 0.355 0.000 0.978 56 Q CA 1.541 57.496 55.803 0.253 0.000 0.844 56 Q CB -0.003 28.892 28.738 0.261 0.000 0.898 56 Q HN 0.346 nan 8.270 nan 0.000 0.426 57 E N 0.328 120.677 120.200 0.248 0.000 2.051 57 E HA -0.218 4.132 4.350 0.000 0.000 0.192 57 E C 1.942 178.690 176.600 0.246 0.000 0.991 57 E CA 1.005 57.592 56.400 0.312 0.000 0.799 57 E CB -0.087 29.735 29.700 0.202 0.000 0.748 57 E HN 0.349 nan 8.360 nan 0.000 0.449 58 A N 1.226 124.093 122.820 0.078 0.000 1.883 58 A HA -0.142 4.178 4.320 0.000 0.000 0.217 58 A C 2.410 180.182 177.584 0.313 0.000 1.186 58 A CA 2.001 54.128 52.037 0.150 0.000 0.624 58 A CB -0.876 18.119 19.000 -0.008 0.000 0.822 58 A HN 0.427 nan 8.150 nan 0.000 0.444 59 A N -0.291 122.698 122.820 0.282 0.000 1.933 59 A HA 0.172 4.492 4.320 0.000 0.000 0.218 59 A C 2.492 180.430 177.584 0.591 0.000 1.175 59 A CA 2.079 54.349 52.037 0.389 0.000 0.628 59 A CB -0.956 18.191 19.000 0.245 0.000 0.814 59 A HN 1.044 nan 8.150 nan 0.000 0.444 60 A N -1.052 122.152 122.820 0.640 0.000 1.873 60 A HA -0.038 4.282 4.320 0.000 0.000 0.215 60 A C 2.089 179.986 177.584 0.522 0.000 1.186 60 A CA 1.490 53.946 52.037 0.697 0.000 0.616 60 A CB -0.765 18.693 19.000 0.764 0.000 0.823 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 F N 0.589 120.474 119.950 -0.108 0.000 2.069 61 F HA -0.184 4.343 4.527 0.000 0.000 0.298 61 F C 1.903 177.785 175.800 0.138 0.000 1.113 61 F CA 1.966 59.633 58.000 -0.555 0.000 1.214 61 F CB -0.156 38.424 39.000 -0.701 0.000 0.978 61 F HN 0.142 nan 8.300 nan 0.000 0.474 62 L N -0.103 121.284 121.223 0.273 0.000 2.156 62 L HA -0.124 4.216 4.340 0.000 0.000 0.208 62 L C 2.785 180.025 176.870 0.618 0.000 1.095 62 L CA 0.836 55.942 54.840 0.443 0.000 0.770 62 L CB -1.079 41.347 42.059 0.612 0.000 0.914 62 L HN 0.279 nan 8.230 nan 0.000 0.439 63 A N 0.317 123.457 122.820 0.534 0.000 1.877 63 A HA -0.202 4.118 4.320 0.000 0.000 0.216 63 A C 2.106 179.865 177.584 0.292 0.000 1.186 63 A CA 1.696 53.875 52.037 0.237 0.000 0.620 63 A CB -0.552 18.536 19.000 0.147 0.000 0.822 63 A HN 0.414 nan 8.150 nan 0.000 0.443 64 N N 0.211 119.122 118.700 0.351 0.000 2.069 64 N HA -0.140 4.600 4.740 0.000 0.000 0.191 64 N C 1.798 177.423 175.510 0.192 0.000 1.031 64 N CA 1.713 54.940 53.050 0.295 0.000 0.852 64 N CB -0.450 38.259 38.487 0.370 0.000 1.018 64 N HN 0.259 nan 8.380 nan 0.000 0.423 65 V N 1.144 121.089 119.914 0.052 0.000 2.332 65 V HA -0.187 3.933 4.120 0.000 0.000 0.248 65 V C 2.495 178.637 176.094 0.080 0.000 1.055 65 V CA 2.068 64.340 62.300 -0.047 0.000 1.038 65 V CB -1.201 30.478 31.823 -0.240 0.000 0.651 65 V HN 0.359 nan 8.190 nan 0.000 0.450 66 G N -1.109 107.872 108.800 0.302 0.000 2.440 66 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 66 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 66 G C 1.448 176.476 174.900 0.212 0.000 1.154 66 G CA 1.316 46.634 45.100 0.362 0.000 0.767 66 G HN 0.652 nan 8.290 nan 0.000 0.552 67 H N 0.562 119.703 119.070 0.118 0.000 2.353 67 H HA 0.026 4.582 4.556 0.000 0.000 0.300 67 H C 2.331 177.707 175.328 0.079 0.000 1.090 67 H CA 1.723 57.826 56.048 0.092 0.000 1.327 67 H CB 0.184 30.005 29.762 0.098 0.000 1.383 67 H HN 0.230 nan 8.280 nan 0.000 0.508 68 E N -0.686 119.543 120.200 0.049 0.000 2.285 68 E HA -0.049 4.302 4.350 0.000 0.000 0.194 68 E C 1.536 178.122 176.600 -0.022 0.000 0.997 68 E CA 1.358 57.746 56.400 -0.020 0.000 0.845 68 E CB 0.079 29.799 29.700 0.033 0.000 0.782 68 E HN 0.721 nan 8.360 nan 0.000 0.491 69 T N -3.711 110.847 114.554 0.007 0.000 3.091 69 T HA 0.373 4.723 4.350 0.000 0.000 0.277 69 T C 1.088 175.895 174.700 0.178 0.000 0.996 69 T CA 0.235 62.376 62.100 0.069 0.000 0.897 69 T CB 0.557 69.390 68.868 -0.059 0.000 1.109 69 T HN 0.117 nan 8.240 nan 0.000 0.534 70 G N 1.121 110.003 108.800 0.137 0.000 2.351 70 G HA2 0.230 4.190 3.960 0.000 0.000 0.297 70 G HA3 0.230 4.190 3.960 0.000 0.000 0.297 70 G C 0.996 175.964 174.900 0.114 0.000 1.054 70 G CA 0.081 45.285 45.100 0.174 0.000 1.123 70 G HN 1.770 nan 8.290 nan 0.000 0.512 71 G N -0.662 108.224 108.800 0.143 0.000 2.249 71 G HA2 -0.087 3.873 3.960 0.000 0.000 0.273 71 G HA3 -0.087 3.873 3.960 0.000 0.000 0.273 71 G C 0.975 175.943 174.900 0.113 0.000 1.036 71 G CA 0.553 45.796 45.100 0.239 0.000 0.824 71 G HN 2.026 nan 8.290 nan 0.000 0.504 72 L N -3.422 117.737 121.223 -0.108 0.000 4.429 72 L HA -0.287 4.054 4.340 0.000 0.000 0.422 72 L C 2.177 179.032 176.870 -0.024 0.000 1.149 72 L CA 0.739 55.373 54.840 -0.344 0.000 0.972 72 L CB -1.803 39.846 42.059 -0.684 0.000 2.059 72 L HN 0.303 nan 8.230 nan 0.000 0.870 73 V N -1.376 118.490 119.914 -0.079 0.000 2.515 73 V HA -0.170 3.951 4.120 0.000 0.000 0.250 73 V C 0.949 176.826 176.094 -0.361 0.000 1.058 73 V CA 1.787 63.924 62.300 -0.272 0.000 1.064 73 V CB -0.377 31.127 31.823 -0.530 0.000 0.675 73 V HN 0.337 nan 8.190 nan 0.000 0.461 74 Y N -2.052 118.331 120.300 0.138 0.000 2.360 74 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 74 Y C 0.831 176.847 175.900 0.192 0.000 1.039 74 Y CA -0.563 57.605 58.100 0.114 0.000 1.109 74 Y CB 1.776 40.267 38.460 0.052 0.000 1.201 74 Y HN -0.272 nan 8.280 nan 0.000 0.458 75 V N 1.974 122.011 119.914 0.206 0.000 2.672 75 V HA 0.008 4.128 4.120 0.000 0.000 0.242 75 V C 0.329 176.446 176.094 0.039 0.000 1.059 75 V CA 0.477 62.786 62.300 0.016 0.000 1.081 75 V CB 0.318 31.889 31.823 -0.421 0.000 0.752 75 V HN 0.585 nan 8.190 nan 0.000 0.472 76 V N -1.269 118.688 119.914 0.072 0.000 2.769 76 V HA 0.569 4.689 4.120 0.000 0.000 0.312 76 V C -0.094 176.056 176.094 0.094 0.000 1.058 76 V CA -1.084 61.277 62.300 0.103 0.000 0.952 76 V CB 1.764 33.654 31.823 0.113 0.000 1.019 76 V HN 0.419 nan 8.190 nan 0.000 0.445 77 E N 2.062 122.328 120.200 0.110 0.000 2.465 77 E HA 0.005 4.355 4.350 0.000 0.000 0.260 77 E C 0.493 177.143 176.600 0.083 0.000 0.980 77 E CA -0.033 56.423 56.400 0.093 0.000 0.927 77 E CB 0.782 30.572 29.700 0.149 0.000 0.934 77 E HN 0.739 nan 8.360 nan 0.000 0.459 78 Q N 2.583 122.348 119.800 -0.059 0.000 2.302 78 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 78 Q C 0.193 176.109 176.000 -0.141 0.000 0.936 78 Q CA 0.414 56.129 55.803 -0.147 0.000 0.886 78 Q CB -0.003 28.540 28.738 -0.326 0.000 0.986 78 Q HN 0.428 nan 8.270 nan 0.000 0.487 79 N N 1.998 120.647 118.700 -0.085 0.000 2.508 79 N HA -0.023 4.717 4.740 0.000 0.000 0.253 79 N C 0.754 176.144 175.510 -0.201 0.000 1.145 79 N CA 0.228 53.211 53.050 -0.112 0.000 0.973 79 N CB 0.647 39.104 38.487 -0.050 0.000 1.305 79 N HN 0.127 nan 8.380 nan 0.000 0.506 80 T N -0.128 114.151 114.554 -0.458 0.000 2.962 80 T HA -0.085 4.265 4.350 0.000 0.000 0.270 80 T C 1.762 176.113 174.700 -0.581 0.000 1.088 80 T CA 0.924 62.420 62.100 -1.006 0.000 1.127 80 T CB -0.126 68.219 68.868 -0.871 0.000 0.883 80 T HN 0.309 nan 8.240 nan 0.000 0.493 81 A N 2.447 125.098 122.820 -0.282 0.000 1.978 81 A HA -0.105 4.215 4.320 0.000 0.000 0.220 81 A C 2.163 179.701 177.584 -0.076 0.000 1.170 81 A CA 1.707 53.652 52.037 -0.153 0.000 0.636 81 A CB -0.872 18.060 19.000 -0.115 0.000 0.810 81 A HN 0.563 nan 8.150 nan 0.000 0.448 82 N N -1.410 117.279 118.700 -0.019 0.000 2.494 82 N HA 0.028 4.768 4.740 0.000 0.000 0.182 82 N C 1.145 176.789 175.510 0.223 0.000 1.076 82 N CA 0.507 53.586 53.050 0.048 0.000 0.908 82 N CB -0.475 38.065 38.487 0.088 0.000 0.967 82 N HN 0.726 nan 8.380 nan 0.000 0.449 83 Y N 1.194 121.532 120.300 0.063 0.000 2.114 83 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 83 Y C -0.461 175.516 175.900 0.128 0.000 1.165 83 Y CA 0.728 58.925 58.100 0.161 0.000 1.148 83 Y CB -1.148 37.327 38.460 0.024 0.000 0.972 83 Y HN 0.183 nan 8.280 nan 0.000 0.504 84 P HA -0.149 nan 4.420 nan 0.000 0.234 84 P C 0.555 177.849 177.300 -0.009 0.000 1.167 84 P CA 1.624 64.780 63.100 0.094 0.000 0.763 84 P CB -0.257 31.483 31.700 0.067 0.000 0.835 85 H N -0.523 118.389 119.070 -0.263 0.000 2.491 85 H HA -0.068 4.488 4.556 0.000 0.000 0.290 85 H C 0.694 175.533 175.328 -0.814 0.000 1.050 85 H CA 1.240 56.978 56.048 -0.517 0.000 1.309 85 H CB -0.590 28.740 29.762 -0.720 0.000 1.392 85 H HN 0.109 nan 8.280 nan 0.000 0.554 86 Y N -1.081 118.870 120.300 -0.581 0.000 2.583 86 Y HA 0.170 4.720 4.550 0.000 0.000 0.294 86 Y C 0.412 176.023 175.900 -0.482 0.000 1.170 86 Y CA -0.465 56.933 58.100 -1.170 0.000 1.265 86 Y CB -0.012 37.933 38.460 -0.858 0.000 1.119 86 Y HN 0.193 nan 8.280 nan 0.000 0.522 87 c N 2.116 120.660 118.600 -0.093 0.000 2.223 87 c HA 0.266 4.836 4.570 0.000 0.000 0.324 87 c C 0.088 174.332 174.090 0.257 0.000 1.196 87 c CA -0.962 55.428 56.329 0.102 0.000 1.628 87 c CB -1.194 41.364 42.510 0.080 0.000 2.229 87 c HN 0.375 nan 8.230 nan 0.000 0.486 88 D N 4.206 124.851 120.400 0.409 0.000 2.402 88 D HA 0.286 4.926 4.640 0.000 0.000 0.235 88 D C 0.952 177.317 176.300 0.109 0.000 1.226 88 D CA 0.116 54.310 54.000 0.323 0.000 0.918 88 D CB 1.165 42.213 40.800 0.413 0.000 1.043 88 D HN 0.720 nan 8.370 nan 0.000 0.506 89 A N 2.890 125.750 122.820 0.067 0.000 2.209 89 A HA -0.077 4.243 4.320 0.000 0.000 0.212 89 A C 2.021 179.581 177.584 -0.040 0.000 1.158 89 A CA 1.022 53.063 52.037 0.006 0.000 0.742 89 A CB -0.348 18.663 19.000 0.019 0.000 0.790 89 A HN 0.549 nan 8.150 nan 0.000 0.472 90 S N -0.653 115.018 115.700 -0.049 0.000 2.489 90 S HA -0.016 4.454 4.470 0.000 0.000 0.228 90 S C 0.746 175.254 174.600 -0.154 0.000 0.995 90 S CA -0.008 58.142 58.200 -0.084 0.000 0.934 90 S CB -0.215 62.939 63.200 -0.077 0.000 0.771 90 S HN 0.497 nan 8.310 nan 0.000 0.522 91 Q N 2.358 122.015 119.800 -0.238 0.000 2.313 91 Q HA 0.233 4.573 4.340 0.000 0.000 0.266 91 Q C -1.560 174.159 176.000 -0.468 0.000 0.989 91 Q CA -1.955 53.544 55.803 -0.506 0.000 0.890 91 Q CB 0.669 28.838 28.738 -0.949 0.000 1.200 91 Q HN 0.268 nan 8.270 nan 0.000 0.396 92 P HA -0.168 nan 4.420 nan 0.000 0.220 92 P C 0.769 178.009 177.300 -0.101 0.000 1.148 92 P CA 1.493 64.496 63.100 -0.161 0.000 0.803 92 P CB -0.064 31.604 31.700 -0.053 0.000 0.782 93 Y N -1.291 119.017 120.300 0.013 0.000 2.511 93 Y HA 0.428 4.978 4.550 0.000 0.000 0.279 93 Y C 1.514 177.416 175.900 0.003 0.000 1.157 93 Y CA -0.482 57.624 58.100 0.010 0.000 1.300 93 Y CB -1.327 37.139 38.460 0.012 0.000 1.052 93 Y HN 0.065 nan 8.280 nan 0.000 0.529 94 G N 0.533 109.256 108.800 -0.128 0.000 2.582 94 G HA2 -0.332 3.629 3.960 0.000 0.000 0.288 94 G HA3 -0.332 3.629 3.960 0.000 0.000 0.288 94 G C -0.432 174.491 174.900 0.037 0.000 1.247 94 G CA 0.233 45.307 45.100 -0.043 0.000 0.972 94 G HN 0.631 nan 8.290 nan 0.000 0.557 95 c N 1.936 120.569 118.600 0.056 0.000 3.414 95 c HA 0.482 5.053 4.570 0.000 0.000 0.208 95 c C -0.549 173.677 174.090 0.227 0.000 1.422 95 c CA 0.039 56.424 56.329 0.092 0.000 1.437 95 c CB 0.764 43.341 42.510 0.112 0.000 1.850 95 c HN 0.661 nan 8.230 nan 0.000 0.481 96 P HA -0.109 nan 4.420 nan 0.000 0.220 96 P C 1.422 178.791 177.300 0.116 0.000 1.148 96 P CA 1.553 64.738 63.100 0.142 0.000 0.803 96 P CB 0.289 32.062 31.700 0.120 0.000 0.782 97 A N -0.486 122.421 122.820 0.145 0.000 2.119 97 A HA 0.395 4.715 4.320 0.000 0.000 0.217 97 A C 1.143 178.700 177.584 -0.045 0.000 1.153 97 A CA 1.109 53.127 52.037 -0.031 0.000 0.692 97 A CB -0.915 17.932 19.000 -0.255 0.000 0.799 97 A HN 0.416 nan 8.150 nan 0.000 0.458 98 G N -1.024 107.815 108.800 0.064 0.000 2.379 98 G HA2 0.038 3.998 3.960 0.000 0.000 0.609 98 G HA3 0.038 3.998 3.960 0.000 0.000 0.609 98 G C 0.035 175.015 174.900 0.133 0.000 1.484 98 G CA 0.026 45.159 45.100 0.056 0.000 0.921 98 G HN 0.639 nan 8.290 nan 0.000 0.658 99 N N -0.508 118.261 118.700 0.116 0.000 2.289 99 N HA -0.105 4.635 4.740 0.000 0.000 0.184 99 N C 1.163 176.757 175.510 0.141 0.000 1.016 99 N CA 1.863 54.992 53.050 0.132 0.000 0.872 99 N CB 0.083 38.620 38.487 0.083 0.000 0.973 99 N HN 0.549 nan 8.380 nan 0.000 0.433 100 D N -0.740 119.726 120.400 0.111 0.000 2.463 100 D HA 0.083 4.723 4.640 0.000 0.000 0.224 100 D C 0.228 176.595 176.300 0.111 0.000 1.174 100 D CA -0.171 53.920 54.000 0.152 0.000 0.829 100 D CB 0.114 41.019 40.800 0.175 0.000 0.993 100 D HN 0.264 nan 8.370 nan 0.000 0.497 101 K N -0.308 120.017 120.400 -0.125 0.000 2.455 101 K HA 0.163 4.483 4.320 0.000 0.000 0.206 101 K C -0.376 175.499 176.600 -1.209 0.000 1.027 101 K CA -0.192 55.773 56.287 -0.537 0.000 1.113 101 K CB 0.360 32.522 32.500 -0.563 0.000 0.850 101 K HN 0.093 nan 8.250 nan 0.000 0.503 102 Y N -0.069 119.908 120.300 -0.538 0.000 2.720 102 Y HA 0.140 4.690 4.550 0.000 0.000 0.268 102 Y C -0.011 175.503 175.900 -0.644 0.000 1.142 102 Y CA -1.493 56.151 58.100 -0.760 0.000 1.193 102 Y CB -0.180 37.988 38.460 -0.487 0.000 1.176 102 Y HN 0.035 nan 8.280 nan 0.000 0.542 103 Y N -1.208 118.785 120.300 -0.512 0.000 2.296 103 Y HA 0.581 5.131 4.550 0.000 0.000 0.343 103 Y C 1.098 176.685 175.900 -0.521 0.000 1.292 103 Y CA -1.660 56.015 58.100 -0.708 0.000 1.490 103 Y CB 0.037 37.918 38.460 -0.966 0.000 1.359 103 Y HN 0.127 nan 8.280 nan 0.000 0.599 104 G N 1.680 110.323 108.800 -0.261 0.000 2.305 104 G HA2 0.382 4.342 3.960 0.000 0.000 0.243 104 G HA3 0.382 4.342 3.960 0.000 0.000 0.243 104 G C -0.506 174.400 174.900 0.011 0.000 1.288 104 G CA -0.786 44.240 45.100 -0.122 0.000 0.901 104 G HN 0.694 nan 8.290 nan 0.000 0.516 105 R N 1.499 121.987 120.500 -0.019 0.000 2.651 105 R HA 0.662 5.003 4.340 0.000 0.000 0.278 105 R C 0.360 176.655 176.300 -0.009 0.000 1.010 105 R CA 0.023 56.117 56.100 -0.009 0.000 0.896 105 R CB 2.116 32.390 30.300 -0.043 0.000 1.211 105 R HN 1.271 nan 8.270 nan 0.000 0.456 106 G N 2.654 111.471 108.800 0.028 0.000 2.725 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 106 G C -1.971 172.961 174.900 0.054 0.000 1.357 106 G CA -0.615 44.537 45.100 0.086 0.000 0.866 106 G HN 0.441 nan 8.290 nan 0.000 0.548 107 P HA -0.019 nan 4.420 nan 0.000 0.218 107 P C 1.653 178.890 177.300 -0.105 0.000 1.149 107 P CA 2.691 65.645 63.100 -0.244 0.000 0.817 107 P CB -0.220 31.203 31.700 -0.463 0.000 0.785 108 V N -5.389 114.514 119.914 -0.020 0.000 3.376 108 V HA 0.273 4.393 4.120 0.000 0.000 0.313 108 V C 0.380 176.430 176.094 -0.074 0.000 1.393 108 V CA -0.283 61.999 62.300 -0.031 0.000 1.125 108 V CB -0.778 31.042 31.823 -0.005 0.000 1.037 108 V HN -0.085 nan 8.190 nan 0.000 0.440 109 Q N 0.176 119.950 119.800 -0.044 0.000 2.452 109 Q HA -0.209 4.131 4.340 0.000 0.000 0.318 109 Q C -0.076 175.875 176.000 -0.081 0.000 1.386 109 Q CA 0.753 56.527 55.803 -0.047 0.000 0.872 109 Q CB -1.374 27.343 28.738 -0.034 0.000 1.151 109 Q HN 0.760 nan 8.270 nan 0.000 0.417 110 L N 0.583 121.751 121.223 -0.092 0.000 2.601 110 L HA 0.040 4.380 4.340 0.000 0.000 0.277 110 L C 0.012 176.837 176.870 -0.074 0.000 1.219 110 L CA 1.175 55.933 54.840 -0.137 0.000 0.915 110 L CB 0.602 42.461 42.059 -0.335 0.000 1.160 110 L HN 0.269 nan 8.230 nan 0.000 0.494 111 S N 3.468 119.176 115.700 0.013 0.000 2.569 111 S HA 0.750 5.220 4.470 0.000 0.000 0.280 111 S C -1.880 172.822 174.600 0.170 0.000 1.111 111 S CA -0.456 57.710 58.200 -0.057 0.000 0.887 111 S CB 1.096 64.044 63.200 -0.420 0.000 1.095 111 S HN 0.674 nan 8.310 nan 0.000 0.476 112 W N 2.038 123.335 121.300 -0.005 0.000 3.078 112 W HA -0.210 4.450 4.660 0.000 0.000 0.465 112 W C 0.904 177.264 176.519 -0.264 0.000 1.856 112 W CA 0.018 57.218 57.345 -0.242 0.000 0.459 112 W CB -0.839 28.065 29.460 -0.926 0.000 2.859 112 W HN 0.921 nan 8.180 nan 0.000 0.416 113 N N 1.893 120.482 118.700 -0.185 0.000 2.094 113 N HA -0.272 4.468 4.740 0.000 0.000 0.191 113 N C 1.392 176.912 175.510 0.017 0.000 1.023 113 N CA 2.676 55.435 53.050 -0.484 0.000 0.857 113 N CB -1.198 36.896 38.487 -0.655 0.000 1.013 113 N HN 0.663 nan 8.380 nan 0.000 0.426 114 F N -0.087 120.031 119.950 0.280 0.000 2.293 114 F HA 0.205 4.732 4.527 0.000 0.000 0.300 114 F C 1.796 177.729 175.800 0.221 0.000 1.086 114 F CA 0.479 58.653 58.000 0.290 0.000 1.375 114 F CB -0.610 38.526 39.000 0.226 0.000 1.045 114 F HN -0.142 nan 8.300 nan 0.000 0.516 115 N N 0.060 118.782 118.700 0.036 0.000 2.290 115 N HA -0.113 4.627 4.740 0.000 0.000 0.179 115 N C 1.626 177.065 175.510 -0.118 0.000 1.016 115 N CA 1.065 54.191 53.050 0.127 0.000 0.871 115 N CB -0.639 37.961 38.487 0.187 0.000 0.987 115 N HN 0.345 nan 8.380 nan 0.000 0.431 116 Y N 1.586 121.822 120.300 -0.108 0.000 2.224 116 Y HA -0.171 4.379 4.550 0.000 0.000 0.289 116 Y C 2.457 178.246 175.900 -0.186 0.000 1.146 116 Y CA 1.265 59.290 58.100 -0.125 0.000 1.182 116 Y CB -0.205 38.282 38.460 0.044 0.000 0.983 116 Y HN -0.038 nan 8.280 nan 0.000 0.524 117 K N 0.601 120.987 120.400 -0.023 0.000 2.002 117 K HA -0.137 4.183 4.320 0.000 0.000 0.209 117 K C 2.229 178.724 176.600 -0.174 0.000 1.048 117 K CA 1.641 57.822 56.287 -0.175 0.000 0.930 117 K CB -0.777 31.498 32.500 -0.375 0.000 0.714 117 K HN 0.149 nan 8.250 nan 0.000 0.438 118 A N 0.547 123.305 122.820 -0.104 0.000 1.877 118 A HA -0.040 4.280 4.320 0.000 0.000 0.216 118 A C 2.404 179.729 177.584 -0.430 0.000 1.186 118 A CA 2.206 54.201 52.037 -0.070 0.000 0.620 118 A CB -1.183 17.961 19.000 0.240 0.000 0.822 118 A HN 0.467 nan 8.150 nan 0.000 0.443 119 A N -0.534 121.677 122.820 -1.015 0.000 1.902 119 A HA 0.140 4.460 4.320 0.000 0.000 0.217 119 A C 2.428 179.596 177.584 -0.694 0.000 1.181 119 A CA 1.930 52.997 52.037 -1.616 0.000 0.623 119 A CB -1.409 16.638 19.000 -1.590 0.000 0.818 119 A HN 0.731 nan 8.150 nan 0.000 0.443 120 G N -0.201 108.347 108.800 -0.419 0.000 2.418 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 120 G C 1.150 175.951 174.900 -0.165 0.000 1.158 120 G CA 1.229 46.195 45.100 -0.222 0.000 0.771 120 G HN 0.441 nan 8.290 nan 0.000 0.545 121 D N 0.984 121.289 120.400 -0.158 0.000 2.123 121 D HA -0.057 4.583 4.640 0.000 0.000 0.196 121 D C 2.792 179.061 176.300 -0.052 0.000 0.992 121 D CA 1.314 55.262 54.000 -0.087 0.000 0.833 121 D CB -0.405 40.359 40.800 -0.060 0.000 0.954 121 D HN 0.317 nan 8.370 nan 0.000 0.455 122 A N 0.174 122.961 122.820 -0.056 0.000 1.929 122 A HA -0.034 4.286 4.320 0.000 0.000 0.216 122 A C 2.247 179.842 177.584 0.019 0.000 1.176 122 A CA 0.720 52.789 52.037 0.054 0.000 0.628 122 A CB -0.487 18.664 19.000 0.252 0.000 0.816 122 A HN 0.222 nan 8.150 nan 0.000 0.444 123 L N -1.237 119.959 121.223 -0.044 0.000 2.509 123 L HA 0.212 4.552 4.340 0.000 0.000 0.222 123 L C 1.524 178.365 176.870 -0.048 0.000 1.123 123 L CA 0.472 55.291 54.840 -0.035 0.000 0.856 123 L CB -0.201 41.836 42.059 -0.037 0.000 0.985 123 L HN 0.543 nan 8.230 nan 0.000 0.456 124 G N 1.541 110.309 108.800 -0.052 0.000 2.225 124 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 124 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 124 G C -0.100 174.774 174.900 -0.044 0.000 1.060 124 G CA 0.103 45.176 45.100 -0.045 0.000 0.833 124 G HN 0.328 nan 8.290 nan 0.000 0.498 125 I N -0.587 119.950 120.570 -0.055 0.000 2.582 125 I HA 0.286 4.456 4.170 0.000 0.000 0.292 125 I C -0.635 175.452 176.117 -0.051 0.000 1.066 125 I CA -1.029 60.243 61.300 -0.046 0.000 1.053 125 I CB 2.023 39.997 38.000 -0.043 0.000 1.241 125 I HN -0.022 nan 8.210 nan 0.000 0.421 126 D N 6.195 126.574 120.400 -0.034 0.000 2.551 126 D HA 0.195 4.835 4.640 0.000 0.000 0.223 126 D C 0.843 177.138 176.300 -0.008 0.000 1.144 126 D CA 0.210 54.193 54.000 -0.029 0.000 1.025 126 D CB 0.429 41.216 40.800 -0.022 0.000 1.085 126 D HN 0.471 nan 8.370 nan 0.000 0.506 127 L N 2.032 123.254 121.223 -0.002 0.000 2.313 127 L HA -0.077 4.263 4.340 0.000 0.000 0.214 127 L C 2.143 179.112 176.870 0.165 0.000 1.119 127 L CA 0.171 55.059 54.840 0.079 0.000 0.809 127 L CB -0.147 41.946 42.059 0.058 0.000 0.933 127 L HN 0.330 nan 8.230 nan 0.000 0.449 128 L N 0.049 121.333 121.223 0.103 0.000 2.046 128 L HA -0.154 4.186 4.340 0.000 0.000 0.208 128 L C 1.997 178.960 176.870 0.154 0.000 1.077 128 L CA 1.836 56.766 54.840 0.149 0.000 0.747 128 L CB -0.484 41.561 42.059 -0.023 0.000 0.896 128 L HN 0.263 nan 8.230 nan 0.000 0.432 129 N N -0.146 118.591 118.700 0.061 0.000 2.353 129 N HA 0.058 4.798 4.740 0.000 0.000 0.185 129 N C -0.217 175.287 175.510 -0.010 0.000 1.098 129 N CA 0.340 53.410 53.050 0.035 0.000 0.872 129 N CB 0.073 38.572 38.487 0.019 0.000 0.970 129 N HN 0.530 nan 8.380 nan 0.000 0.467 130 N N 0.818 119.508 118.700 -0.017 0.000 2.664 130 N HA 0.133 4.873 4.740 0.000 0.000 0.287 130 N C -2.200 173.273 175.510 -0.062 0.000 1.869 130 N CA -0.771 52.250 53.050 -0.048 0.000 0.832 130 N CB 1.742 40.214 38.487 -0.025 0.000 1.293 130 N HN 0.098 nan 8.380 nan 0.000 0.498 131 P HA -0.075 nan 4.420 nan 0.000 0.222 131 P C 0.561 177.768 177.300 -0.155 0.000 1.147 131 P CA 1.033 64.017 63.100 -0.194 0.000 0.790 131 P CB 0.448 31.656 31.700 -0.820 0.000 0.780 132 D N -0.076 120.208 120.400 -0.193 0.000 2.309 132 D HA -0.064 4.576 4.640 0.000 0.000 0.212 132 D C 2.065 178.323 176.300 -0.070 0.000 0.968 132 D CA 0.547 54.461 54.000 -0.144 0.000 0.882 132 D CB -0.614 40.114 40.800 -0.119 0.000 0.918 132 D HN 0.228 nan 8.370 nan 0.000 0.503 133 L N 0.238 121.441 121.223 -0.034 0.000 2.129 133 L HA -0.179 4.161 4.340 0.000 0.000 0.212 133 L C 2.285 179.171 176.870 0.025 0.000 1.087 133 L CA 0.659 55.501 54.840 0.002 0.000 0.757 133 L CB -0.358 41.706 42.059 0.007 0.000 0.896 133 L HN -0.006 nan 8.230 nan 0.000 0.434 134 V N 0.031 119.955 119.914 0.017 0.000 2.759 134 V HA -0.239 3.882 4.120 0.000 0.000 0.256 134 V C 2.245 178.333 176.094 -0.011 0.000 1.080 134 V CA 1.854 64.165 62.300 0.019 0.000 1.101 134 V CB -0.635 31.189 31.823 0.002 0.000 0.698 134 V HN 0.687 nan 8.190 nan 0.000 0.477 135 Q N -1.089 118.650 119.800 -0.102 0.000 2.319 135 Q HA 0.109 4.449 4.340 0.000 0.000 0.209 135 Q C 1.103 176.849 176.000 -0.424 0.000 0.884 135 Q CA 0.364 55.974 55.803 -0.322 0.000 0.938 135 Q CB 0.054 28.640 28.738 -0.255 0.000 1.098 135 Q HN 0.495 nan 8.270 nan 0.000 0.517 136 N N 0.409 119.066 118.700 -0.073 0.000 2.227 136 N HA 0.074 4.814 4.740 0.000 0.000 0.196 136 N C -0.983 174.700 175.510 0.288 0.000 1.142 136 N CA 0.292 53.373 53.050 0.053 0.000 0.887 136 N CB 0.957 39.449 38.487 0.007 0.000 1.022 136 N HN 0.287 nan 8.380 nan 0.000 0.500 137 D N -0.234 120.361 120.400 0.325 0.000 2.696 137 D HA 0.122 4.762 4.640 0.000 0.000 0.251 137 D C 0.479 176.826 176.300 0.079 0.000 1.188 137 D CA -0.115 53.997 54.000 0.187 0.000 0.876 137 D CB 2.080 42.929 40.800 0.083 0.000 1.334 137 D HN -0.156 nan 8.370 nan 0.000 0.540 138 S N 2.962 118.498 115.700 -0.272 0.000 2.356 138 S HA -0.163 4.307 4.470 0.000 0.000 0.223 138 S C 1.958 176.546 174.600 -0.021 0.000 1.032 138 S CA 1.810 59.716 58.200 -0.490 0.000 1.005 138 S CB -0.045 62.871 63.200 -0.473 0.000 0.867 138 S HN 0.593 nan 8.310 nan 0.000 0.449 139 A N 0.814 123.652 122.820 0.030 0.000 1.902 139 A HA 0.008 4.328 4.320 0.000 0.000 0.217 139 A C 2.356 180.006 177.584 0.110 0.000 1.181 139 A CA 1.782 53.875 52.037 0.094 0.000 0.623 139 A CB -1.069 17.944 19.000 0.022 0.000 0.818 139 A HN 0.467 nan 8.150 nan 0.000 0.443 140 V N -0.024 119.931 119.914 0.068 0.000 2.295 140 V HA -0.266 3.854 4.120 0.000 0.000 0.246 140 V C 3.066 179.209 176.094 0.082 0.000 1.049 140 V CA 1.951 64.290 62.300 0.064 0.000 1.024 140 V CB -1.376 30.473 31.823 0.043 0.000 0.648 140 V HN 0.625 nan 8.190 nan 0.000 0.447 141 A N -0.809 122.059 122.820 0.080 0.000 1.873 141 A HA -0.282 4.038 4.320 0.000 0.000 0.218 141 A C 1.972 179.587 177.584 0.052 0.000 1.193 141 A CA 2.256 54.319 52.037 0.043 0.000 0.629 141 A CB -1.009 18.026 19.000 0.057 0.000 0.826 141 A HN 0.669 nan 8.150 nan 0.000 0.447 142 W N -0.082 121.295 121.300 0.129 0.000 2.363 142 W HA -0.087 4.573 4.660 0.000 0.000 0.296 142 W C 2.382 178.958 176.519 0.095 0.000 1.212 142 W CA 1.283 58.705 57.345 0.129 0.000 1.260 142 W CB -0.018 29.470 29.460 0.046 0.000 1.131 142 W HN 0.244 nan 8.180 nan 0.000 0.530 143 K N -0.278 120.291 120.400 0.282 0.000 2.103 143 K HA -0.181 4.139 4.320 0.000 0.000 0.207 143 K C 2.033 178.789 176.600 0.260 0.000 1.048 143 K CA 2.036 58.456 56.287 0.222 0.000 0.930 143 K CB -0.708 31.882 32.500 0.149 0.000 0.716 143 K HN 0.257 nan 8.250 nan 0.000 0.444 144 T N -1.871 112.807 114.554 0.205 0.000 2.867 144 T HA -0.068 4.282 4.350 0.000 0.000 0.268 144 T C 2.115 177.040 174.700 0.374 0.000 1.057 144 T CA 1.168 63.404 62.100 0.227 0.000 1.136 144 T CB -0.570 68.322 68.868 0.040 0.000 0.874 144 T HN 0.243 nan 8.240 nan 0.000 0.466 145 G N 1.718 110.725 108.800 0.344 0.000 2.421 145 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 145 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 145 G C 1.543 176.687 174.900 0.406 0.000 1.171 145 G CA 0.713 46.103 45.100 0.483 0.000 0.775 145 G HN 0.526 nan 8.290 nan 0.000 0.543 146 L N -1.186 120.099 121.223 0.104 0.000 2.141 146 L HA 0.019 4.359 4.340 0.000 0.000 0.209 146 L C 2.575 179.210 176.870 -0.392 0.000 1.094 146 L CA 0.931 55.569 54.840 -0.336 0.000 0.763 146 L CB -0.369 41.457 42.059 -0.387 0.000 0.908 146 L HN 0.481 nan 8.230 nan 0.000 0.437 147 W N 0.292 121.463 121.300 -0.216 0.000 2.355 147 W HA -0.312 4.348 4.660 0.000 0.000 0.309 147 W C 2.602 179.042 176.519 -0.131 0.000 1.206 147 W CA 1.617 58.834 57.345 -0.214 0.000 1.284 147 W CB -0.597 28.914 29.460 0.085 0.000 1.145 147 W HN 0.086 nan 8.180 nan 0.000 0.502 148 Y N -0.242 119.964 120.300 -0.156 0.000 2.145 148 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 148 Y C 2.551 178.294 175.900 -0.262 0.000 1.145 148 Y CA 2.586 60.456 58.100 -0.383 0.000 1.148 148 Y CB -1.189 37.300 38.460 0.049 0.000 0.981 148 Y HN 0.178 nan 8.280 nan 0.000 0.507 149 W N 1.298 122.557 121.300 -0.068 0.000 2.342 149 W HA -0.242 4.418 4.660 0.000 0.000 0.297 149 W C 1.088 177.479 176.519 -0.212 0.000 1.213 149 W CA 2.023 59.343 57.345 -0.042 0.000 1.251 149 W CB -0.286 29.154 29.460 -0.034 0.000 1.136 149 W HN 0.235 nan 8.180 nan 0.000 0.526 150 N N -0.942 117.573 118.700 -0.308 0.000 2.356 150 N HA -0.059 4.681 4.740 0.000 0.000 0.178 150 N C 1.405 176.674 175.510 -0.403 0.000 1.075 150 N CA 1.683 54.504 53.050 -0.383 0.000 0.889 150 N CB 0.317 38.427 38.487 -0.628 0.000 0.999 150 N HN 0.197 nan 8.380 nan 0.000 0.464 151 T N -3.301 110.912 114.554 -0.569 0.000 2.969 151 T HA 0.192 4.542 4.350 0.000 0.000 0.258 151 T C 0.423 174.776 174.700 -0.578 0.000 0.962 151 T CA -0.250 61.551 62.100 -0.499 0.000 0.903 151 T CB 0.693 69.269 68.868 -0.487 0.000 1.177 151 T HN -0.219 nan 8.240 nan 0.000 0.511 152 Q N 1.925 121.235 119.800 -0.817 0.000 2.274 152 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 152 Q C 0.874 176.484 176.000 -0.651 0.000 0.974 152 Q CA 0.024 55.313 55.803 -0.857 0.000 0.876 152 Q CB 1.893 29.738 28.738 -1.489 0.000 1.297 152 Q HN 0.467 nan 8.270 nan 0.000 0.446 153 T N -2.125 112.180 114.554 -0.416 0.000 3.051 153 T HA 0.234 4.584 4.350 0.000 0.000 0.255 153 T C 1.047 175.641 174.700 -0.176 0.000 1.085 153 T CA 0.578 62.517 62.100 -0.268 0.000 1.109 153 T CB 0.038 68.804 68.868 -0.170 0.000 0.921 153 T HN 0.862 nan 8.240 nan 0.000 0.488 154 G N 2.976 111.688 108.800 -0.146 0.000 2.574 154 G HA2 -0.240 3.720 3.960 0.000 0.000 0.282 154 G HA3 -0.240 3.720 3.960 0.000 0.000 0.282 154 G C -1.589 173.342 174.900 0.052 0.000 1.257 154 G CA 0.060 45.212 45.100 0.087 0.000 0.956 154 G HN 0.430 nan 8.290 nan 0.000 0.560 155 P HA 0.184 nan 4.420 nan 0.000 0.244 155 P C 1.052 178.357 177.300 0.009 0.000 1.211 155 P CA 1.662 64.791 63.100 0.048 0.000 0.760 155 P CB -0.300 31.443 31.700 0.071 0.000 0.961 156 G N 0.058 108.850 108.800 -0.015 0.000 2.671 156 G HA2 0.382 4.342 3.960 0.000 0.000 0.275 156 G HA3 0.382 4.342 3.960 0.000 0.000 0.275 156 G C 0.636 175.499 174.900 -0.062 0.000 1.368 156 G CA 0.169 45.242 45.100 -0.046 0.000 1.044 156 G HN 0.105 nan 8.290 nan 0.000 0.543 157 T N -2.930 111.579 114.554 -0.074 0.000 3.003 157 T HA 0.337 4.687 4.350 0.000 0.000 0.261 157 T C 0.678 175.323 174.700 -0.092 0.000 1.003 157 T CA 0.382 62.438 62.100 -0.074 0.000 0.917 157 T CB -0.331 68.503 68.868 -0.058 0.000 1.084 157 T HN 0.638 nan 8.240 nan 0.000 0.522 158 M N 0.590 120.118 119.600 -0.120 0.000 2.622 158 M HA 0.625 5.105 4.480 0.000 0.000 0.276 158 M C -0.671 175.509 176.300 -0.200 0.000 1.265 158 M CA -1.031 54.185 55.300 -0.140 0.000 0.850 158 M CB 1.596 34.122 32.600 -0.124 0.000 1.720 158 M HN -0.016 nan 8.290 nan 0.000 0.465 159 T N -1.706 112.716 114.554 -0.221 0.000 2.926 159 T HA 0.314 4.664 4.350 0.000 0.000 0.307 159 T C -2.223 172.237 174.700 -0.400 0.000 1.059 159 T CA -0.989 60.920 62.100 -0.318 0.000 1.122 159 T CB 0.292 68.995 68.868 -0.276 0.000 0.972 159 T HN 0.534 nan 8.240 nan 0.000 0.545 160 P HA -0.150 nan 4.420 nan 0.000 0.216 160 P C 1.294 178.083 177.300 -0.851 0.000 1.150 160 P CA 1.301 63.810 63.100 -0.986 0.000 0.837 160 P CB -0.117 30.438 31.700 -1.908 0.000 0.786 161 H N 0.017 118.591 119.070 -0.827 0.000 2.319 161 H HA -0.143 4.413 4.556 0.000 0.000 0.299 161 H C 1.569 176.851 175.328 -0.077 0.000 1.092 161 H CA 2.085 58.026 56.048 -0.178 0.000 1.302 161 H CB -0.682 29.064 29.762 -0.025 0.000 1.373 161 H HN -0.027 nan 8.280 nan 0.000 0.497 162 D N 0.120 120.399 120.400 -0.203 0.000 2.117 162 D HA -0.113 4.527 4.640 0.000 0.000 0.197 162 D C 2.273 178.470 176.300 -0.172 0.000 0.987 162 D CA 1.303 55.184 54.000 -0.199 0.000 0.829 162 D CB -0.679 40.053 40.800 -0.113 0.000 0.961 162 D HN 0.564 nan 8.370 nan 0.000 0.460 163 A N 0.786 123.500 122.820 -0.177 0.000 1.908 163 A HA -0.197 4.123 4.320 0.000 0.000 0.218 163 A C 2.112 179.659 177.584 -0.063 0.000 1.181 163 A CA 1.558 53.519 52.037 -0.126 0.000 0.627 163 A CB -0.313 18.589 19.000 -0.164 0.000 0.818 163 A HN 0.111 nan 8.150 nan 0.000 0.445 164 M N -0.380 119.200 119.600 -0.033 0.000 2.287 164 M HA -0.030 4.450 4.480 0.000 0.000 0.266 164 M C 2.312 178.619 176.300 0.012 0.000 1.079 164 M CA 1.654 56.996 55.300 0.069 0.000 1.146 164 M CB -1.335 31.411 32.600 0.243 0.000 1.374 164 M HN 0.483 nan 8.290 nan 0.000 0.435 165 V N -1.046 118.809 119.914 -0.099 0.000 2.548 165 V HA -0.065 4.055 4.120 0.000 0.000 0.249 165 V C 1.528 177.582 176.094 -0.067 0.000 1.055 165 V CA 1.561 63.794 62.300 -0.111 0.000 1.065 165 V CB -0.962 30.710 31.823 -0.250 0.000 0.681 165 V HN 0.328 nan 8.190 nan 0.000 0.462 166 N N 1.083 119.738 118.700 -0.075 0.000 2.336 166 N HA 0.213 4.953 4.740 0.000 0.000 0.189 166 N C 1.544 177.041 175.510 -0.022 0.000 1.113 166 N CA 1.045 54.068 53.050 -0.045 0.000 0.858 166 N CB 0.785 39.240 38.487 -0.053 0.000 0.970 166 N HN 0.836 nan 8.380 nan 0.000 0.471 167 G N 0.312 109.105 108.800 -0.011 0.000 2.132 167 G HA2 -0.294 3.666 3.960 0.000 0.000 0.228 167 G HA3 -0.294 3.666 3.960 0.000 0.000 0.228 167 G C 1.009 175.913 174.900 0.007 0.000 1.000 167 G CA 0.405 45.512 45.100 0.011 0.000 0.693 167 G HN 0.486 nan 8.290 nan 0.000 0.515 168 A N -0.499 122.314 122.820 -0.012 0.000 2.015 168 A HA 0.565 4.885 4.320 0.000 0.000 0.219 168 A C 2.253 179.834 177.584 -0.006 0.000 1.163 168 A CA 2.173 54.199 52.037 -0.019 0.000 0.646 168 A CB -0.278 18.695 19.000 -0.045 0.000 0.806 168 A HN 2.706 nan 8.150 nan 0.000 0.448 169 G N -3.015 105.792 108.800 0.012 0.000 2.612 169 G HA2 -0.067 3.894 3.960 0.000 0.000 0.686 169 G HA3 -0.067 3.894 3.960 0.000 0.000 0.686 169 G C 0.123 175.042 174.900 0.032 0.000 1.274 169 G CA -0.061 45.069 45.100 0.051 0.000 0.849 169 G HN 0.810 nan 8.290 nan 0.000 0.595 170 F N 1.723 121.596 119.950 -0.130 0.000 2.202 170 F HA 0.059 4.587 4.527 0.000 0.000 0.301 170 F C 2.439 178.155 175.800 -0.140 0.000 1.082 170 F CA 3.054 60.901 58.000 -0.253 0.000 1.313 170 F CB -0.388 38.254 39.000 -0.596 0.000 1.024 170 F HN 0.754 nan 8.300 nan 0.000 0.495 171 G N -0.210 108.515 108.800 -0.126 0.000 2.432 171 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 171 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 171 G C 1.558 176.318 174.900 -0.234 0.000 1.135 171 G CA 0.696 45.686 45.100 -0.184 0.000 0.767 171 G HN 0.326 nan 8.290 nan 0.000 0.550 172 E N 0.503 120.589 120.200 -0.189 0.000 2.204 172 E HA -0.122 4.228 4.350 0.000 0.000 0.194 172 E C 2.904 179.363 176.600 -0.234 0.000 0.989 172 E CA 1.506 57.801 56.400 -0.175 0.000 0.824 172 E CB -0.461 29.157 29.700 -0.138 0.000 0.756 172 E HN 0.632 nan 8.360 nan 0.000 0.477 173 T N -1.015 113.339 114.554 -0.334 0.000 2.904 173 T HA -0.029 4.321 4.350 0.000 0.000 0.267 173 T C 2.146 176.669 174.700 -0.296 0.000 1.059 173 T CA 0.545 62.442 62.100 -0.338 0.000 1.137 173 T CB -0.340 68.356 68.868 -0.286 0.000 0.879 173 T HN 0.051 nan 8.240 nan 0.000 0.467 174 I N 0.854 121.157 120.570 -0.445 0.000 2.179 174 I HA -0.119 4.051 4.170 0.000 0.000 0.242 174 I C 3.164 179.199 176.117 -0.137 0.000 1.088 174 I CA 1.447 62.570 61.300 -0.296 0.000 1.357 174 I CB -0.445 37.367 38.000 -0.314 0.000 1.051 174 I HN 0.200 nan 8.210 nan 0.000 0.409 175 R N 0.653 121.074 120.500 -0.132 0.000 2.091 175 R HA -0.159 4.181 4.340 0.000 0.000 0.238 175 R C 2.353 178.638 176.300 -0.025 0.000 1.136 175 R CA 1.939 57.999 56.100 -0.067 0.000 0.959 175 R CB -0.076 30.180 30.300 -0.073 0.000 0.856 175 R HN 0.245 nan 8.270 nan 0.000 0.437 176 S N -0.078 115.599 115.700 -0.039 0.000 2.461 176 S HA 0.089 4.559 4.470 0.000 0.000 0.228 176 S C 0.778 175.479 174.600 0.169 0.000 1.005 176 S CA 0.444 58.662 58.200 0.031 0.000 0.942 176 S CB 0.246 63.413 63.200 -0.055 0.000 0.776 176 S HN 0.221 nan 8.310 nan 0.000 0.514 177 I N 2.966 123.606 120.570 0.115 0.000 2.377 177 I HA 0.238 4.408 4.170 0.000 0.000 0.282 177 I C 0.059 176.231 176.117 0.092 0.000 1.091 177 I CA -0.396 60.983 61.300 0.132 0.000 1.207 177 I CB 0.100 38.207 38.000 0.177 0.000 1.429 177 I HN 0.019 nan 8.210 nan 0.000 0.491 178 N N 4.120 122.878 118.700 0.096 0.000 2.727 178 N HA -0.177 4.563 4.740 0.000 0.000 0.249 178 N C 0.815 176.385 175.510 0.099 0.000 1.048 178 N CA 0.973 54.087 53.050 0.106 0.000 0.714 178 N CB -0.659 37.892 38.487 0.107 0.000 0.959 178 N HN 0.810 nan 8.380 nan 0.000 0.544 179 G N -1.596 107.245 108.800 0.068 0.000 3.277 179 G HA2 0.080 4.040 3.960 0.000 0.000 0.243 179 G HA3 0.080 4.040 3.960 0.000 0.000 0.243 179 G C 1.249 176.172 174.900 0.039 0.000 1.107 179 G CA 0.524 45.646 45.100 0.037 0.000 0.771 179 G HN 0.558 nan 8.290 nan 0.000 0.544 180 S N 0.510 116.245 115.700 0.059 0.000 2.400 180 S HA -0.017 4.454 4.470 0.000 0.000 0.232 180 S C 1.965 176.594 174.600 0.049 0.000 1.025 180 S CA 0.646 58.878 58.200 0.054 0.000 0.993 180 S CB -0.253 62.990 63.200 0.072 0.000 0.808 180 S HN 0.251 nan 8.310 nan 0.000 0.478 181 L N 0.243 121.501 121.223 0.057 0.000 2.607 181 L HA 0.313 4.653 4.340 0.000 0.000 0.228 181 L C 2.138 179.035 176.870 0.044 0.000 1.123 181 L CA 0.339 55.210 54.840 0.051 0.000 0.890 181 L CB -0.176 41.918 42.059 0.060 0.000 1.103 181 L HN 0.384 nan 8.230 nan 0.000 0.468 182 E N -1.091 119.132 120.200 0.039 0.000 2.306 182 E HA 0.066 4.416 4.350 0.000 0.000 0.201 182 E C 0.796 177.404 176.600 0.012 0.000 0.874 182 E CA -0.091 56.326 56.400 0.028 0.000 0.972 182 E CB 0.338 30.054 29.700 0.026 0.000 0.957 182 E HN 0.309 nan 8.360 nan 0.000 0.492 183 c N 2.159 120.761 118.600 0.004 0.000 2.767 183 c HA -0.004 4.566 4.570 0.000 0.000 0.353 183 c C 0.530 174.623 174.090 0.004 0.000 1.376 183 c CA 0.033 56.360 56.329 -0.004 0.000 2.284 183 c CB -0.182 42.319 42.510 -0.014 0.000 2.535 183 c HN 0.565 nan 8.230 nan 0.000 0.745 184 D N -0.251 120.150 120.400 0.001 0.000 2.945 184 D HA -0.126 4.514 4.640 0.000 0.000 0.225 184 D C 0.926 177.231 176.300 0.008 0.000 1.158 184 D CA 2.141 56.143 54.000 0.004 0.000 0.805 184 D CB -1.573 39.230 40.800 0.005 0.000 1.098 184 D HN 1.397 nan 8.370 nan 0.000 0.426 185 G N -1.752 107.054 108.800 0.010 0.000 2.159 185 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 185 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 185 G C 1.283 176.192 174.900 0.015 0.000 0.977 185 G CA 0.769 45.877 45.100 0.012 0.000 0.652 185 G HN 0.903 nan 8.290 nan 0.000 0.531 186 G N -0.197 108.613 108.800 0.017 0.000 2.422 186 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 186 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 186 G C 0.748 175.663 174.900 0.025 0.000 1.146 186 G CA 1.329 46.442 45.100 0.022 0.000 0.769 186 G HN 0.888 nan 8.290 nan 0.000 0.547 187 N N -0.724 117.992 118.700 0.026 0.000 2.839 187 N HA 0.221 4.961 4.740 0.000 0.000 0.230 187 N C -2.343 173.183 175.510 0.028 0.000 1.388 187 N CA -1.075 51.993 53.050 0.031 0.000 0.747 187 N CB 1.648 40.161 38.487 0.042 0.000 1.411 187 N HN -0.178 nan 8.380 nan 0.000 0.556 188 P HA -0.034 nan 4.420 nan 0.000 0.216 188 P C 1.368 178.684 177.300 0.027 0.000 1.150 188 P CA 1.218 64.332 63.100 0.023 0.000 0.837 188 P CB 0.232 31.945 31.700 0.021 0.000 0.786 189 G N -0.221 108.598 108.800 0.031 0.000 2.440 189 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 189 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 189 G C 1.586 176.513 174.900 0.045 0.000 1.154 189 G CA 0.629 45.751 45.100 0.036 0.000 0.767 189 G HN 0.232 nan 8.290 nan 0.000 0.552 190 Q N 0.121 119.951 119.800 0.051 0.000 2.079 190 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 190 Q C 3.005 179.000 176.000 -0.008 0.000 0.974 190 Q CA 0.946 56.785 55.803 0.059 0.000 0.840 190 Q CB -0.685 28.114 28.738 0.101 0.000 0.898 190 Q HN 0.409 nan 8.270 nan 0.000 0.430 191 V N 1.340 121.253 119.914 -0.002 0.000 2.287 191 V HA -0.286 3.834 4.120 0.000 0.000 0.248 191 V C 2.449 178.561 176.094 0.030 0.000 1.053 191 V CA 2.107 64.404 62.300 -0.003 0.000 1.027 191 V CB -0.603 31.224 31.823 0.008 0.000 0.646 191 V HN 0.303 nan 8.190 nan 0.000 0.447 192 Q N 0.389 120.209 119.800 0.034 0.000 2.084 192 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 192 Q C 2.338 178.360 176.000 0.038 0.000 0.978 192 Q CA 2.250 58.077 55.803 0.041 0.000 0.844 192 Q CB -0.492 28.266 28.738 0.032 0.000 0.898 192 Q HN 0.634 nan 8.270 nan 0.000 0.426 193 S N -0.030 115.691 115.700 0.034 0.000 2.382 193 S HA -0.126 4.344 4.470 0.000 0.000 0.228 193 S C 1.804 176.422 174.600 0.030 0.000 1.027 193 S CA 1.320 59.542 58.200 0.038 0.000 0.991 193 S CB -0.195 63.049 63.200 0.073 0.000 0.823 193 S HN 0.406 nan 8.310 nan 0.000 0.469 194 R N 0.583 121.091 120.500 0.013 0.000 2.075 194 R HA 0.084 4.424 4.340 0.000 0.000 0.232 194 R C 2.216 178.637 176.300 0.203 0.000 1.126 194 R CA 1.201 57.339 56.100 0.063 0.000 0.963 194 R CB -0.477 29.797 30.300 -0.043 0.000 0.858 194 R HN 0.378 nan 8.270 nan 0.000 0.435 195 I N 1.156 121.851 120.570 0.208 0.000 2.179 195 I HA -0.282 3.888 4.170 0.000 0.000 0.242 195 I C 1.581 177.703 176.117 0.008 0.000 1.088 195 I CA 1.291 62.687 61.300 0.160 0.000 1.357 195 I CB -0.345 37.752 38.000 0.162 0.000 1.051 195 I HN 0.104 nan 8.210 nan 0.000 0.409 196 D N 0.666 121.064 120.400 -0.005 0.000 2.123 196 D HA -0.210 4.430 4.640 0.000 0.000 0.196 196 D C 1.906 178.126 176.300 -0.135 0.000 0.992 196 D CA 1.197 55.164 54.000 -0.056 0.000 0.833 196 D CB -0.555 40.224 40.800 -0.035 0.000 0.954 196 D HN 0.261 nan 8.370 nan 0.000 0.455 197 N N 0.010 118.612 118.700 -0.163 0.000 2.120 197 N HA -0.212 4.528 4.740 0.000 0.000 0.188 197 N C 1.814 177.038 175.510 -0.477 0.000 1.024 197 N CA 0.880 53.712 53.050 -0.363 0.000 0.852 197 N CB -0.484 37.806 38.487 -0.327 0.000 1.003 197 N HN 0.231 nan 8.380 nan 0.000 0.424 198 Y N 1.524 121.531 120.300 -0.488 0.000 2.181 198 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 198 Y C 2.015 177.714 175.900 -0.334 0.000 1.146 198 Y CA 1.882 59.644 58.100 -0.563 0.000 1.164 198 Y CB -0.360 37.308 38.460 -1.321 0.000 0.982 198 Y HN 0.194 nan 8.280 nan 0.000 0.515 199 E N -0.171 119.786 120.200 -0.404 0.000 2.077 199 E HA -0.210 4.140 4.350 0.000 0.000 0.193 199 E C 2.264 178.712 176.600 -0.253 0.000 0.989 199 E CA 1.270 57.458 56.400 -0.352 0.000 0.800 199 E CB -0.158 29.436 29.700 -0.178 0.000 0.746 199 E HN 0.500 nan 8.360 nan 0.000 0.452 200 R N 0.017 120.399 120.500 -0.196 0.000 2.096 200 R HA -0.080 4.260 4.340 0.000 0.000 0.235 200 R C 2.216 178.545 176.300 0.048 0.000 1.127 200 R CA 1.189 57.236 56.100 -0.088 0.000 0.968 200 R CB -0.240 30.007 30.300 -0.087 0.000 0.861 200 R HN 0.234 nan 8.270 nan 0.000 0.440 201 F N 0.459 120.270 119.950 -0.231 0.000 2.163 201 F HA -0.166 4.361 4.527 0.000 0.000 0.297 201 F C 2.800 178.456 175.800 -0.241 0.000 1.094 201 F CA 1.005 58.877 58.000 -0.215 0.000 1.290 201 F CB -0.301 38.603 39.000 -0.160 0.000 1.017 201 F HN 0.196 nan 8.300 nan 0.000 0.483 202 T N -1.744 112.701 114.554 -0.182 0.000 2.746 202 T HA -0.240 4.110 4.350 0.000 0.000 0.267 202 T C 1.620 176.227 174.700 -0.155 0.000 1.039 202 T CA 1.225 63.178 62.100 -0.244 0.000 1.142 202 T CB -0.630 67.960 68.868 -0.464 0.000 0.866 202 T HN 0.297 nan 8.240 nan 0.000 0.444 203 Q N 0.406 120.123 119.800 -0.140 0.000 2.096 203 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 203 Q C 2.334 178.287 176.000 -0.077 0.000 0.982 203 Q CA 1.490 57.235 55.803 -0.096 0.000 0.850 203 Q CB -0.414 28.274 28.738 -0.083 0.000 0.901 203 Q HN 0.443 nan 8.270 nan 0.000 0.422 204 L N 0.466 121.648 121.223 -0.069 0.000 2.042 204 L HA -0.161 4.179 4.340 0.000 0.000 0.210 204 L C 1.758 178.568 176.870 -0.100 0.000 1.076 204 L CA 1.703 56.492 54.840 -0.084 0.000 0.749 204 L CB -0.277 41.717 42.059 -0.108 0.000 0.893 204 L HN 0.204 nan 8.230 nan 0.000 0.432 205 L N -0.303 120.856 121.223 -0.107 0.000 2.552 205 L HA 0.160 4.500 4.340 0.000 0.000 0.227 205 L C 1.428 178.248 176.870 -0.084 0.000 1.146 205 L CA 0.562 55.339 54.840 -0.106 0.000 0.858 205 L CB -0.985 41.008 42.059 -0.109 0.000 0.969 205 L HN 0.603 nan 8.230 nan 0.000 0.451 206 G N 1.198 109.952 108.800 -0.078 0.000 2.198 206 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 206 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 206 G C 0.060 174.925 174.900 -0.058 0.000 1.042 206 G CA 0.303 45.365 45.100 -0.064 0.000 0.791 206 G HN 0.303 nan 8.290 nan 0.000 0.502 207 V N -4.092 115.781 119.914 -0.069 0.000 3.001 207 V HA 0.845 4.965 4.120 0.000 0.000 0.314 207 V C 0.324 176.375 176.094 -0.071 0.000 1.099 207 V CA -1.592 60.674 62.300 -0.056 0.000 0.989 207 V CB 1.905 33.704 31.823 -0.041 0.000 1.040 207 V HN 0.286 nan 8.190 nan 0.000 0.434 208 E N 3.165 123.339 120.200 -0.044 0.000 2.398 208 E HA 0.201 4.551 4.350 0.000 0.000 0.263 208 E C -1.689 174.884 176.600 -0.045 0.000 1.046 208 E CA -1.176 55.201 56.400 -0.040 0.000 0.908 208 E CB 1.133 30.829 29.700 -0.007 0.000 0.963 208 E HN 0.677 nan 8.360 nan 0.000 0.431 209 P HA -0.017 nan 4.420 nan 0.000 0.231 209 P C 0.541 177.969 177.300 0.213 0.000 1.168 209 P CA 0.938 64.024 63.100 -0.024 0.000 0.779 209 P CB 0.345 32.008 31.700 -0.061 0.000 0.844 210 G N -0.645 108.231 108.800 0.127 0.000 2.725 210 G HA2 0.068 4.028 3.960 0.000 0.000 0.220 210 G HA3 0.068 4.028 3.960 0.000 0.000 0.220 210 G C 0.061 175.040 174.900 0.131 0.000 1.357 210 G CA -0.672 44.507 45.100 0.132 0.000 0.866 210 G HN 0.516 nan 8.290 nan 0.000 0.548 211 G N -1.673 107.192 108.800 0.107 0.000 2.642 211 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 211 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 211 G C 0.411 175.370 174.900 0.098 0.000 1.345 211 G CA 0.494 45.648 45.100 0.090 0.000 1.043 211 G HN 1.745 nan 8.290 nan 0.000 0.528 212 N N -0.773 117.972 118.700 0.075 0.000 2.705 212 N HA -0.136 4.604 4.740 0.000 0.000 0.255 212 N C 1.276 176.842 175.510 0.092 0.000 1.008 212 N CA 0.481 53.569 53.050 0.063 0.000 0.742 212 N CB -0.771 37.740 38.487 0.039 0.000 0.906 212 N HN 0.444 nan 8.380 nan 0.000 0.541 213 L N -1.709 119.591 121.223 0.128 0.000 2.313 213 L HA 0.017 4.357 4.340 0.000 0.000 0.214 213 L C 1.443 178.424 176.870 0.183 0.000 1.119 213 L CA 0.776 55.744 54.840 0.212 0.000 0.809 213 L CB -0.026 42.163 42.059 0.217 0.000 0.933 213 L HN 0.209 nan 8.230 nan 0.000 0.449 214 S N -1.610 114.147 115.700 0.095 0.000 2.747 214 S HA 0.598 5.068 4.470 0.000 0.000 0.300 214 S C -0.354 174.250 174.600 0.007 0.000 1.121 214 S CA -0.741 57.493 58.200 0.057 0.000 0.995 214 S CB 1.479 64.710 63.200 0.051 0.000 1.113 214 S HN 0.366 nan 8.310 nan 0.000 0.547 215 c N 0.000 118.595 118.600 -0.009 0.000 2.653 215 c HA 0.000 4.570 4.570 0.000 0.000 0.325 215 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 215 c CB 0.000 42.479 42.510 -0.052 0.000 2.134 215 c HN 0.000 nan 8.230 nan 0.000 0.568