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 1kqb_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 I N 4.074 124.635 120.570 -0.015 0.000 2.394 3 I HA -0.053 4.113 4.170 -0.006 0.000 0.251 3 I C 1.427 177.536 176.117 -0.015 0.000 1.136 3 I CA 1.032 62.322 61.300 -0.017 0.000 1.425 3 I CB -0.039 37.951 38.000 -0.016 0.000 1.079 3 I HN 0.623 nan 8.210 nan 0.000 0.425 4 I N -0.239 120.324 120.570 -0.011 0.000 2.315 4 I HA -0.188 3.978 4.170 -0.006 0.000 0.248 4 I C 2.482 178.593 176.117 -0.010 0.000 1.117 4 I CA 1.072 62.366 61.300 -0.009 0.000 1.404 4 I CB -1.629 36.367 38.000 -0.006 0.000 1.071 4 I HN 0.166 nan 8.210 nan 0.000 0.419 5 S N 0.819 116.512 115.700 -0.011 0.000 2.382 5 S HA -0.101 4.366 4.470 -0.006 0.000 0.228 5 S C 2.277 176.869 174.600 -0.013 0.000 1.027 5 S CA 1.024 59.217 58.200 -0.011 0.000 0.991 5 S CB -0.314 62.880 63.200 -0.011 0.000 0.823 5 S HN 0.256 nan 8.310 nan 0.000 0.469 6 V N 2.094 121.999 119.914 -0.016 0.000 2.295 6 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 6 V C 2.671 178.753 176.094 -0.020 0.000 1.049 6 V CA 1.717 64.005 62.300 -0.021 0.000 1.024 6 V CB -1.249 30.556 31.823 -0.030 0.000 0.648 6 V HN 0.547 nan 8.190 nan 0.000 0.447 7 A N -0.435 122.375 122.820 -0.018 0.000 1.972 7 A HA -0.109 4.207 4.320 -0.006 0.000 0.219 7 A C 2.136 179.714 177.584 -0.009 0.000 1.169 7 A CA 1.623 53.651 52.037 -0.015 0.000 0.635 7 A CB -0.473 18.521 19.000 -0.011 0.000 0.810 7 A HN 0.542 nan 8.150 nan 0.000 0.446 8 L N -1.668 119.550 121.223 -0.009 0.000 2.509 8 L HA 0.043 4.380 4.340 -0.006 0.000 0.222 8 L C 2.265 179.130 176.870 -0.009 0.000 1.123 8 L CA 1.089 55.924 54.840 -0.008 0.000 0.856 8 L CB -0.027 42.027 42.059 -0.009 0.000 0.985 8 L HN 0.280 nan 8.230 nan 0.000 0.456 9 K N 1.283 121.679 120.400 -0.008 0.000 2.287 9 K HA 0.045 4.361 4.320 -0.006 0.000 0.199 9 K C 0.892 177.503 176.600 0.019 0.000 1.061 9 K CA -0.037 56.247 56.287 -0.006 0.000 0.976 9 K CB 0.249 32.743 32.500 -0.008 0.000 0.898 9 K HN 0.161 nan 8.250 nan 0.000 0.492 10 R N 1.509 122.016 120.500 0.012 0.000 2.756 10 R HA 0.080 4.417 4.340 -0.006 0.000 0.264 10 R C -0.131 176.205 176.300 0.060 0.000 1.026 10 R CA 0.138 56.246 56.100 0.013 0.000 1.121 10 R CB -0.079 30.197 30.300 -0.040 0.000 0.999 10 R HN 0.341 nan 8.270 nan 0.000 0.449 11 H N -1.257 117.751 119.070 -0.104 0.000 3.037 11 H HA 0.256 4.809 4.556 -0.006 0.000 0.355 11 H C -1.492 173.769 175.328 -0.111 0.000 1.263 11 H CA -1.060 54.923 56.048 -0.109 0.000 1.129 11 H CB 1.293 30.968 29.762 -0.145 0.000 1.861 11 H HN 0.579 nan 8.280 nan 0.000 0.546 12 S N 1.773 117.361 115.700 -0.186 0.000 2.430 12 S HA 0.132 4.599 4.470 -0.006 0.000 0.282 12 S C -0.074 174.332 174.600 -0.324 0.000 1.186 12 S CA -0.170 57.904 58.200 -0.211 0.000 1.060 12 S CB -0.180 62.989 63.200 -0.051 0.000 0.966 12 S HN 0.521 nan 8.310 nan 0.000 0.501 13 T N 5.017 119.272 114.554 -0.498 0.000 2.870 13 T HA 0.108 4.454 4.350 -0.006 0.000 0.300 13 T C 1.175 175.687 174.700 -0.313 0.000 0.989 13 T CA -0.321 61.464 62.100 -0.525 0.000 1.139 13 T CB 0.461 68.821 68.868 -0.847 0.000 0.920 13 T HN 0.403 nan 8.240 nan 0.000 0.537 14 K N 1.060 121.257 120.400 -0.339 0.000 2.353 14 K HA 0.419 4.736 4.320 -0.006 0.000 0.195 14 K C 0.369 176.913 176.600 -0.094 0.000 1.031 14 K CA 0.025 56.144 56.287 -0.281 0.000 1.079 14 K CB 0.880 32.838 32.500 -0.903 0.000 0.857 14 K HN 0.644 nan 8.250 nan 0.000 0.535 15 A N 0.903 123.622 122.820 -0.168 0.000 2.513 15 A HA 0.648 4.964 4.320 -0.006 0.000 0.296 15 A C -1.430 176.071 177.584 -0.139 0.000 1.052 15 A CA -0.704 51.334 52.037 0.003 0.000 0.714 15 A CB 0.658 19.699 19.000 0.069 0.000 1.279 15 A HN 0.013 nan 8.150 nan 0.000 0.397 16 F N 0.881 120.872 119.950 0.069 0.000 2.470 16 F HA 0.471 4.995 4.527 -0.006 0.000 0.329 16 F C 0.467 176.299 175.800 0.054 0.000 1.072 16 F CA -0.419 57.620 58.000 0.065 0.000 0.989 16 F CB 1.537 40.564 39.000 0.046 0.000 1.193 16 F HN 0.561 nan 8.300 nan 0.000 0.481 17 D N 1.498 122.038 120.400 0.233 0.000 2.365 17 D HA 0.279 4.916 4.640 -0.006 0.000 0.237 17 D C 0.710 177.102 176.300 0.153 0.000 1.190 17 D CA 0.061 54.143 54.000 0.137 0.000 0.867 17 D CB 1.496 42.342 40.800 0.077 0.000 1.050 17 D HN 0.641 nan 8.370 nan 0.000 0.491 18 A N 2.955 125.844 122.820 0.116 0.000 2.172 18 A HA -0.118 4.198 4.320 -0.006 0.000 0.216 18 A C 1.879 179.502 177.584 0.064 0.000 1.154 18 A CA 1.370 53.458 52.037 0.085 0.000 0.701 18 A CB -0.192 18.846 19.000 0.063 0.000 0.789 18 A HN 0.537 nan 8.150 nan 0.000 0.465 19 S N -1.250 114.487 115.700 0.060 0.000 2.548 19 S HA 0.185 4.651 4.470 -0.006 0.000 0.215 19 S C 0.519 175.148 174.600 0.050 0.000 0.976 19 S CA -0.174 58.051 58.200 0.042 0.000 0.908 19 S CB -0.037 63.177 63.200 0.024 0.000 0.781 19 S HN 0.426 nan 8.310 nan 0.000 0.519 20 K N 2.189 122.641 120.400 0.087 0.000 2.414 20 K HA 0.369 4.685 4.320 -0.006 0.000 0.251 20 K C -0.619 176.106 176.600 0.207 0.000 1.037 20 K CA -0.540 55.819 56.287 0.121 0.000 0.980 20 K CB 0.885 33.448 32.500 0.105 0.000 1.280 20 K HN 0.069 nan 8.250 nan 0.000 0.451 21 K N 2.265 122.755 120.400 0.150 0.000 2.090 21 K HA 0.385 4.702 4.320 -0.006 0.000 0.249 21 K C 0.479 177.185 176.600 0.176 0.000 0.995 21 K CA -0.631 55.751 56.287 0.158 0.000 0.914 21 K CB 1.114 33.682 32.500 0.112 0.000 1.057 21 K HN 0.387 nan 8.250 nan 0.000 0.462 22 L N 1.269 122.587 121.223 0.159 0.000 2.452 22 L HA 0.119 4.455 4.340 -0.006 0.000 0.267 22 L C 1.314 178.217 176.870 0.055 0.000 1.188 22 L CA -0.338 54.535 54.840 0.053 0.000 0.821 22 L CB 0.372 42.335 42.059 -0.161 0.000 1.102 22 L HN 0.762 nan 8.230 nan 0.000 0.470 23 T N -1.312 113.257 114.554 0.025 0.000 2.788 23 T HA 0.284 4.631 4.350 -0.006 0.000 0.287 23 T C 1.139 175.837 174.700 -0.003 0.000 1.007 23 T CA -0.145 61.966 62.100 0.019 0.000 1.005 23 T CB 1.277 70.151 68.868 0.010 0.000 1.012 23 T HN 0.650 nan 8.240 nan 0.000 0.530 24 A N -0.095 122.728 122.820 0.005 0.000 1.902 24 A HA -0.073 4.244 4.320 -0.006 0.000 0.217 24 A C 2.322 179.892 177.584 -0.024 0.000 1.181 24 A CA 1.891 53.928 52.037 0.001 0.000 0.623 24 A CB -1.182 17.822 19.000 0.007 0.000 0.818 24 A HN 1.044 nan 8.150 nan 0.000 0.443 25 E N -0.114 120.071 120.200 -0.025 0.000 2.077 25 E HA -0.226 4.121 4.350 -0.006 0.000 0.193 25 E C 1.894 178.460 176.600 -0.057 0.000 0.989 25 E CA 1.392 57.772 56.400 -0.034 0.000 0.800 25 E CB -0.146 29.538 29.700 -0.027 0.000 0.746 25 E HN 0.748 nan 8.360 nan 0.000 0.452 26 E N 0.061 120.220 120.200 -0.068 0.000 2.110 26 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 26 E C 2.042 178.545 176.600 -0.162 0.000 0.988 26 E CA 0.843 57.180 56.400 -0.105 0.000 0.804 26 E CB -0.131 29.510 29.700 -0.100 0.000 0.745 26 E HN 0.352 nan 8.360 nan 0.000 0.458 27 A N 1.548 124.254 122.820 -0.191 0.000 1.933 27 A HA -0.205 4.112 4.320 -0.006 0.000 0.218 27 A C 1.967 179.469 177.584 -0.138 0.000 1.175 27 A CA 1.228 53.107 52.037 -0.263 0.000 0.628 27 A CB -0.216 18.676 19.000 -0.180 0.000 0.814 27 A HN 0.062 nan 8.150 nan 0.000 0.444 28 E N 0.265 120.415 120.200 -0.084 0.000 2.107 28 E HA -0.121 4.225 4.350 -0.006 0.000 0.191 28 E C 1.914 178.480 176.600 -0.056 0.000 0.982 28 E CA 1.116 57.483 56.400 -0.055 0.000 0.809 28 E CB -0.299 29.380 29.700 -0.034 0.000 0.756 28 E HN 0.663 nan 8.360 nan 0.000 0.459 29 K N 0.806 121.165 120.400 -0.068 0.000 2.097 29 K HA -0.066 4.250 4.320 -0.006 0.000 0.205 29 K C 2.399 178.963 176.600 -0.060 0.000 1.050 29 K CA 1.306 57.555 56.287 -0.064 0.000 0.938 29 K CB -0.347 32.108 32.500 -0.076 0.000 0.718 29 K HN 0.236 nan 8.250 nan 0.000 0.442 30 I N -1.090 119.436 120.570 -0.074 0.000 2.394 30 I HA -0.211 3.955 4.170 -0.006 0.000 0.251 30 I C 1.707 177.830 176.117 0.009 0.000 1.136 30 I CA 1.354 62.660 61.300 0.009 0.000 1.425 30 I CB -0.204 37.814 38.000 0.031 0.000 1.079 30 I HN -0.046 nan 8.210 nan 0.000 0.425 31 K N 1.012 121.362 120.400 -0.084 0.000 2.097 31 K HA -0.063 4.253 4.320 -0.006 0.000 0.205 31 K C 2.114 178.649 176.600 -0.109 0.000 1.050 31 K CA 1.877 58.071 56.287 -0.156 0.000 0.938 31 K CB -0.273 32.158 32.500 -0.115 0.000 0.718 31 K HN 0.378 nan 8.250 nan 0.000 0.442 32 T N 2.096 116.640 114.554 -0.017 0.000 2.746 32 T HA -0.097 4.249 4.350 -0.006 0.000 0.267 32 T C 1.843 176.607 174.700 0.106 0.000 1.039 32 T CA 0.967 63.123 62.100 0.093 0.000 1.142 32 T CB -0.137 68.763 68.868 0.052 0.000 0.866 32 T HN 0.114 nan 8.240 nan 0.000 0.444 33 L N 0.333 121.576 121.223 0.034 0.000 2.046 33 L HA -0.065 4.271 4.340 -0.006 0.000 0.208 33 L C 2.465 179.306 176.870 -0.048 0.000 1.077 33 L CA 1.156 56.029 54.840 0.055 0.000 0.747 33 L CB -0.553 41.571 42.059 0.108 0.000 0.896 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 L N -0.758 120.295 121.223 -0.284 0.000 2.017 34 L HA -0.257 4.079 4.340 -0.006 0.000 0.208 34 L C 2.701 179.175 176.870 -0.660 0.000 1.073 34 L CA 1.430 55.754 54.840 -0.860 0.000 0.745 34 L CB -0.558 40.556 42.059 -1.576 0.000 0.894 34 L HN 0.377 nan 8.230 nan 0.000 0.432 35 Q N -0.310 119.288 119.800 -0.336 0.000 2.079 35 Q HA -0.212 4.124 4.340 -0.006 0.000 0.200 35 Q C 1.620 177.523 176.000 -0.160 0.000 0.974 35 Q CA 1.708 57.413 55.803 -0.163 0.000 0.840 35 Q CB -0.043 28.595 28.738 -0.168 0.000 0.898 35 Q HN 0.509 nan 8.270 nan 0.000 0.430 36 Y N 0.469 120.786 120.300 0.027 0.000 2.470 36 Y HA 0.195 4.741 4.550 -0.005 0.000 0.284 36 Y C 0.716 176.680 175.900 0.107 0.000 1.188 36 Y CA -0.151 57.998 58.100 0.081 0.000 1.269 36 Y CB 0.537 39.019 38.460 0.037 0.000 1.094 36 Y HN -0.003 nan 8.280 nan 0.000 0.518 37 S N 2.518 118.316 115.700 0.164 0.000 2.568 37 S HA 0.136 4.602 4.470 -0.006 0.000 0.282 37 S C -2.041 172.765 174.600 0.343 0.000 1.338 37 S CA -1.349 56.955 58.200 0.173 0.000 1.045 37 S CB 0.422 63.620 63.200 -0.003 0.000 0.873 37 S HN 0.103 nan 8.310 nan 0.000 0.516 38 P HA 0.376 nan 4.420 nan 0.000 0.276 38 P C -1.180 176.316 177.300 0.326 0.000 1.261 38 P CA -0.478 62.778 63.100 0.259 0.000 0.800 38 P CB 0.988 32.789 31.700 0.169 0.000 1.066 39 S N -2.025 113.787 115.700 0.186 0.000 2.552 39 S HA 0.280 4.746 4.470 -0.006 0.000 0.272 39 S C -0.589 174.015 174.600 0.007 0.000 1.150 39 S CA -0.856 57.388 58.200 0.074 0.000 0.849 39 S CB 0.659 63.773 63.200 -0.143 0.000 1.113 39 S HN 0.434 nan 8.310 nan 0.000 0.458 40 S N 2.015 117.693 115.700 -0.036 0.000 2.544 40 S HA 0.347 4.813 4.470 -0.006 0.000 0.290 40 S C 1.360 176.019 174.600 0.099 0.000 1.276 40 S CA 1.203 59.444 58.200 0.069 0.000 1.075 40 S CB -1.085 62.232 63.200 0.195 0.000 0.849 40 S HN 2.470 nan 8.310 nan 0.000 0.494 41 T N 1.928 116.566 114.554 0.139 0.000 5.060 41 T HA -0.328 4.018 4.350 -0.006 0.000 0.309 41 T C 0.351 175.117 174.700 0.110 0.000 1.248 41 T CA 1.628 63.828 62.100 0.166 0.000 2.322 41 T CB -2.746 66.300 68.868 0.296 0.000 1.982 41 T HN 1.414 nan 8.240 nan 0.000 0.955 42 N N -0.230 118.499 118.700 0.049 0.000 2.754 42 N HA -0.235 4.501 4.740 -0.006 0.000 0.248 42 N C 1.017 176.493 175.510 -0.056 0.000 1.093 42 N CA 1.998 55.051 53.050 0.005 0.000 0.699 42 N CB -1.495 37.015 38.487 0.039 0.000 1.016 42 N HN 1.257 nan 8.380 nan 0.000 0.552 43 S N -0.818 114.823 115.700 -0.098 0.000 2.447 43 S HA -0.166 4.300 4.470 -0.006 0.000 0.233 43 S C 0.713 175.210 174.600 -0.172 0.000 1.006 43 S CA 1.082 59.229 58.200 -0.089 0.000 0.957 43 S CB -0.278 62.812 63.200 -0.183 0.000 0.773 43 S HN 0.540 nan 8.310 nan 0.000 0.507 44 Q N 1.504 120.947 119.800 -0.596 0.000 2.417 44 Q HA -0.119 4.218 4.340 -0.006 0.000 0.350 44 Q C -2.180 173.284 176.000 -0.893 0.000 1.364 44 Q CA 0.482 55.490 55.803 -1.325 0.000 1.024 44 Q CB -1.518 26.876 28.738 -0.572 0.000 1.235 44 Q HN 0.593 nan 8.270 nan 0.000 0.388 45 P HA 0.002 nan 4.420 nan 0.000 0.228 45 P C -0.958 176.188 177.300 -0.256 0.000 1.748 45 P CA 0.346 63.153 63.100 -0.489 0.000 0.909 45 P CB -0.696 30.748 31.700 -0.427 0.000 1.882 46 W N -0.545 120.709 121.300 -0.077 0.000 3.047 46 W HA 0.719 5.376 4.660 -0.006 0.000 0.341 46 W C -1.618 174.609 176.519 -0.485 0.000 1.225 46 W CA -1.407 55.777 57.345 -0.267 0.000 1.150 46 W CB 0.228 29.437 29.460 -0.418 0.000 1.470 46 W HN -0.007 nan 8.180 nan 0.000 0.578 47 H N -0.300 118.303 119.070 -0.778 0.000 3.046 47 H HA 0.663 5.216 4.556 -0.006 0.000 0.363 47 H C -2.027 172.545 175.328 -1.261 0.000 1.203 47 H CA -1.316 54.097 56.048 -1.058 0.000 1.169 47 H CB 1.547 30.333 29.762 -1.627 0.000 1.851 47 H HN 0.320 nan 8.280 nan 0.000 0.546 48 F N 3.720 123.092 119.950 -0.964 0.000 2.540 48 F HA 0.470 4.994 4.527 -0.005 0.000 0.317 48 F C -0.443 174.945 175.800 -0.687 0.000 1.104 48 F CA -0.775 56.753 58.000 -0.786 0.000 0.913 48 F CB 1.490 39.982 39.000 -0.846 0.000 1.170 48 F HN 0.283 nan 8.300 nan 0.000 0.450 49 I N 3.577 123.920 120.570 -0.378 0.000 2.321 49 I HA 0.390 4.557 4.170 -0.006 0.000 0.291 49 I C -0.873 175.044 176.117 -0.333 0.000 0.998 49 I CA -0.820 60.260 61.300 -0.368 0.000 1.227 49 I CB 1.473 39.131 38.000 -0.571 0.000 1.368 49 I HN 0.259 nan 8.210 nan 0.000 0.466 50 V N 6.659 126.426 119.914 -0.245 0.000 2.275 50 V HA 0.443 4.559 4.120 -0.006 0.000 0.272 50 V C 0.431 176.439 176.094 -0.144 0.000 1.028 50 V CA -0.550 61.637 62.300 -0.188 0.000 0.810 50 V CB 1.157 32.901 31.823 -0.133 0.000 1.043 50 V HN 0.804 nan 8.190 nan 0.000 0.453 51 A N 3.557 126.278 122.820 -0.167 0.000 2.276 51 A HA 0.638 4.954 4.320 -0.006 0.000 0.300 51 A C 0.929 178.385 177.584 -0.214 0.000 1.235 51 A CA 0.207 52.158 52.037 -0.142 0.000 0.867 51 A CB 0.752 19.690 19.000 -0.104 0.000 1.137 51 A HN 0.986 nan 8.150 nan 0.000 0.527 52 S N 0.887 116.423 115.700 -0.274 0.000 2.604 52 S HA 0.119 4.585 4.470 -0.006 0.000 0.235 52 S C 0.824 175.257 174.600 -0.278 0.000 1.043 52 S CA 0.550 58.457 58.200 -0.488 0.000 0.997 52 S CB -0.515 62.158 63.200 -0.878 0.000 0.956 52 S HN 1.045 nan 8.310 nan 0.000 0.535 53 T N -0.148 114.310 114.554 -0.159 0.000 2.847 53 T HA 0.448 4.794 4.350 -0.006 0.000 0.279 53 T C 0.850 175.508 174.700 -0.071 0.000 0.984 53 T CA -0.342 61.701 62.100 -0.095 0.000 0.988 53 T CB 1.528 70.362 68.868 -0.057 0.000 1.040 53 T HN 0.217 nan 8.240 nan 0.000 0.528 54 E N 0.469 120.640 120.200 -0.049 0.000 2.077 54 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 54 E C 1.892 178.478 176.600 -0.024 0.000 0.989 54 E CA 1.385 57.765 56.400 -0.034 0.000 0.800 54 E CB -0.009 29.678 29.700 -0.022 0.000 0.746 54 E HN 0.792 nan 8.360 nan 0.000 0.452 55 E N -0.098 120.090 120.200 -0.020 0.000 2.152 55 E HA -0.095 4.252 4.350 -0.006 0.000 0.192 55 E C 2.100 178.701 176.600 0.001 0.000 0.983 55 E CA 1.082 57.475 56.400 -0.013 0.000 0.818 55 E CB -0.607 29.084 29.700 -0.015 0.000 0.758 55 E HN 0.354 nan 8.360 nan 0.000 0.467 56 G N 1.868 110.672 108.800 0.007 0.000 2.404 56 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.215 56 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.215 56 G C 1.685 176.623 174.900 0.065 0.000 1.174 56 G CA 0.629 45.762 45.100 0.056 0.000 0.780 56 G HN 0.218 nan 8.290 nan 0.000 0.537 57 K N 0.555 120.952 120.400 -0.005 0.000 2.155 57 K HA 0.144 4.460 4.320 -0.006 0.000 0.203 57 K C 2.874 179.476 176.600 0.003 0.000 1.052 57 K CA 0.742 57.016 56.287 -0.023 0.000 0.948 57 K CB -0.117 32.342 32.500 -0.069 0.000 0.728 57 K HN 0.257 nan 8.250 nan 0.000 0.448 58 A N 1.727 124.549 122.820 0.005 0.000 1.933 58 A HA -0.177 4.139 4.320 -0.006 0.000 0.218 58 A C 2.033 179.628 177.584 0.019 0.000 1.175 58 A CA 1.257 53.298 52.037 0.006 0.000 0.628 58 A CB -0.322 18.676 19.000 -0.003 0.000 0.814 58 A HN 0.202 nan 8.150 nan 0.000 0.444 59 R N -0.762 119.758 120.500 0.033 0.000 2.066 59 R HA -0.066 4.271 4.340 -0.006 0.000 0.232 59 R C 2.026 178.409 176.300 0.138 0.000 1.131 59 R CA 1.451 57.561 56.100 0.016 0.000 0.955 59 R CB -0.582 29.670 30.300 -0.080 0.000 0.851 59 R HN 0.380 nan 8.270 nan 0.000 0.432 60 V N 1.198 121.252 119.914 0.234 0.000 2.407 60 V HA -0.215 3.901 4.120 -0.006 0.000 0.248 60 V C 2.371 178.507 176.094 0.069 0.000 1.055 60 V CA 1.874 64.286 62.300 0.186 0.000 1.049 60 V CB -0.691 31.141 31.823 0.015 0.000 0.662 60 V HN 0.407 nan 8.190 nan 0.000 0.455 61 A N -0.535 122.308 122.820 0.038 0.000 2.125 61 A HA -0.222 4.094 4.320 -0.006 0.000 0.219 61 A C 2.225 179.837 177.584 0.047 0.000 1.156 61 A CA 1.573 53.624 52.037 0.023 0.000 0.671 61 A CB -0.476 18.532 19.000 0.013 0.000 0.794 61 A HN 0.562 nan 8.150 nan 0.000 0.459 62 K N 0.374 120.809 120.400 0.058 0.000 2.209 62 K HA -0.120 4.197 4.320 -0.006 0.000 0.204 62 K C 2.112 178.770 176.600 0.097 0.000 1.048 62 K CA 1.452 57.775 56.287 0.061 0.000 0.940 62 K CB -0.146 32.377 32.500 0.040 0.000 0.729 62 K HN 0.692 nan 8.250 nan 0.000 0.451 63 S N -0.013 115.761 115.700 0.124 0.000 2.522 63 S HA 0.037 4.503 4.470 -0.006 0.000 0.227 63 S C 1.558 176.278 174.600 0.201 0.000 0.986 63 S CA 0.536 58.848 58.200 0.186 0.000 0.929 63 S CB 0.280 63.635 63.200 0.258 0.000 0.769 63 S HN 0.217 nan 8.310 nan 0.000 0.529 64 A N 0.544 123.447 122.820 0.137 0.000 2.545 64 A HA 0.809 5.125 4.320 -0.006 0.000 0.277 64 A C 0.856 178.509 177.584 0.116 0.000 1.301 64 A CA -0.045 52.069 52.037 0.129 0.000 0.935 64 A CB -0.495 18.527 19.000 0.036 0.000 1.093 64 A HN 0.687 nan 8.150 nan 0.000 0.519 65 A N -1.427 121.467 122.820 0.123 0.000 2.272 65 A HA 0.670 4.986 4.320 -0.006 0.000 0.275 65 A C 1.478 179.100 177.584 0.064 0.000 1.096 65 A CA 0.389 52.473 52.037 0.079 0.000 0.822 65 A CB -0.415 18.624 19.000 0.065 0.000 1.088 65 A HN 1.982 nan 8.150 nan 0.000 0.495 66 G N -0.096 108.720 108.800 0.028 0.000 2.602 66 G HA2 -0.360 3.596 3.960 -0.006 0.000 0.310 66 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.310 66 G C 1.129 175.992 174.900 -0.061 0.000 1.183 66 G CA 1.335 46.428 45.100 -0.012 0.000 0.979 66 G HN 1.404 nan 8.290 nan 0.000 0.545 67 T N 0.416 114.852 114.554 -0.196 0.000 2.803 67 T HA -0.093 4.253 4.350 -0.006 0.000 0.269 67 T C 1.725 176.229 174.700 -0.326 0.000 1.052 67 T CA 2.401 64.302 62.100 -0.331 0.000 1.136 67 T CB -0.236 68.254 68.868 -0.631 0.000 0.864 67 T HN 0.468 nan 8.240 nan 0.000 0.467 68 Y N 0.109 120.388 120.300 -0.034 0.000 2.625 68 Y HA 0.459 5.005 4.550 -0.007 0.000 0.285 68 Y C 1.773 177.425 175.900 -0.413 0.000 1.168 68 Y CA -1.184 56.707 58.100 -0.348 0.000 1.250 68 Y CB -0.636 37.671 38.460 -0.255 0.000 1.130 68 Y HN -0.025 nan 8.280 nan 0.000 0.526 69 V N 1.089 120.982 119.914 -0.036 0.000 2.546 69 V HA -0.326 3.790 4.120 -0.006 0.000 0.254 69 V C 2.085 178.209 176.094 0.050 0.000 1.076 69 V CA 2.160 64.475 62.300 0.026 0.000 1.087 69 V CB -0.644 31.227 31.823 0.080 0.000 0.674 69 V HN 0.577 nan 8.190 nan 0.000 0.470 70 F N 0.231 120.266 119.950 0.142 0.000 2.494 70 F HA 0.039 4.562 4.527 -0.006 0.000 0.298 70 F C 1.648 177.555 175.800 0.178 0.000 1.106 70 F CA 1.207 59.296 58.000 0.149 0.000 1.452 70 F CB -0.825 38.260 39.000 0.141 0.000 1.085 70 F HN 0.214 nan 8.300 nan 0.000 0.569 71 N N 0.406 118.970 118.700 -0.227 0.000 2.184 71 N HA -0.027 4.709 4.740 -0.006 0.000 0.206 71 N C 1.623 177.133 175.510 -0.000 0.000 1.151 71 N CA 0.325 53.330 53.050 -0.075 0.000 0.878 71 N CB -0.077 38.290 38.487 -0.201 0.000 1.014 71 N HN 0.554 nan 8.380 nan 0.000 0.512 72 E N 1.692 121.898 120.200 0.010 0.000 2.038 72 E HA -0.119 4.227 4.350 -0.006 0.000 0.195 72 E C 1.433 178.064 176.600 0.051 0.000 1.000 72 E CA 1.081 57.500 56.400 0.032 0.000 0.803 72 E CB 0.185 29.911 29.700 0.043 0.000 0.750 72 E HN 0.213 nan 8.360 nan 0.000 0.448 73 R N 0.215 120.769 120.500 0.090 0.000 2.189 73 R HA -0.078 4.258 4.340 -0.006 0.000 0.223 73 R C 2.382 178.757 176.300 0.126 0.000 1.092 73 R CA 1.031 57.194 56.100 0.105 0.000 0.989 73 R CB -0.049 30.331 30.300 0.134 0.000 0.876 73 R HN 0.135 nan 8.270 nan 0.000 0.457 74 K N 0.255 120.745 120.400 0.150 0.000 2.097 74 K HA -0.104 4.212 4.320 -0.006 0.000 0.206 74 K C 2.025 178.594 176.600 -0.053 0.000 1.049 74 K CA 1.452 57.856 56.287 0.195 0.000 0.933 74 K CB -0.028 32.601 32.500 0.215 0.000 0.717 74 K HN 0.185 nan 8.250 nan 0.000 0.442 75 M N 0.348 119.917 119.600 -0.052 0.000 2.236 75 M HA -0.060 4.417 4.480 -0.006 0.000 0.266 75 M C 2.047 178.283 176.300 -0.105 0.000 1.070 75 M CA 1.201 56.431 55.300 -0.116 0.000 1.137 75 M CB -0.093 32.458 32.600 -0.082 0.000 1.378 75 M HN 0.079 nan 8.290 nan 0.000 0.426 76 L N -0.099 121.097 121.223 -0.044 0.000 2.044 76 L HA -0.173 4.164 4.340 -0.006 0.000 0.205 76 L C 1.718 178.568 176.870 -0.034 0.000 1.075 76 L CA 0.903 55.726 54.840 -0.028 0.000 0.747 76 L CB -0.620 41.445 42.059 0.009 0.000 0.903 76 L HN 0.253 nan 8.230 nan 0.000 0.435 77 D N 0.422 120.821 120.400 -0.003 0.000 2.323 77 D HA 0.067 4.703 4.640 -0.006 0.000 0.209 77 D C 1.029 177.322 176.300 -0.012 0.000 0.973 77 D CA 0.447 54.468 54.000 0.036 0.000 0.874 77 D CB -0.042 40.839 40.800 0.136 0.000 0.930 77 D HN 0.214 nan 8.370 nan 0.000 0.521 78 A N 0.548 123.217 122.820 -0.251 0.000 2.448 78 A HA 0.175 4.492 4.320 -0.006 0.000 0.239 78 A C 1.694 179.159 177.584 -0.197 0.000 1.080 78 A CA 0.233 51.970 52.037 -0.500 0.000 0.779 78 A CB 0.657 18.982 19.000 -1.125 0.000 1.026 78 A HN 0.067 nan 8.150 nan 0.000 0.499 79 S N -0.075 115.573 115.700 -0.086 0.000 2.338 79 S HA -0.053 4.413 4.470 -0.006 0.000 0.218 79 S C 0.529 175.110 174.600 -0.032 0.000 1.032 79 S CA 1.357 59.576 58.200 0.031 0.000 0.999 79 S CB -0.399 62.909 63.200 0.180 0.000 0.905 79 S HN 0.787 nan 8.310 nan 0.000 0.439 80 H N -0.699 118.289 119.070 -0.136 0.000 2.589 80 H HA 0.616 5.168 4.556 -0.006 0.000 0.351 80 H C -1.246 173.983 175.328 -0.165 0.000 1.074 80 H CA -0.516 55.456 56.048 -0.126 0.000 1.203 80 H CB 1.809 31.517 29.762 -0.090 0.000 1.558 80 H HN 0.044 nan 8.280 nan 0.000 0.522 81 V N 4.446 124.303 119.914 -0.096 0.000 2.378 81 V HA 0.282 4.399 4.120 -0.006 0.000 0.288 81 V C -0.423 175.571 176.094 -0.167 0.000 1.016 81 V CA -0.777 61.436 62.300 -0.146 0.000 0.840 81 V CB 1.589 33.303 31.823 -0.182 0.000 0.994 81 V HN 0.510 nan 8.190 nan 0.000 0.431 82 V N 5.838 125.652 119.914 -0.167 0.000 2.394 82 V HA 0.402 4.518 4.120 -0.006 0.000 0.282 82 V C -0.001 175.937 176.094 -0.260 0.000 1.031 82 V CA -0.600 61.522 62.300 -0.297 0.000 0.881 82 V CB 1.738 33.258 31.823 -0.504 0.000 0.982 82 V HN 0.589 nan 8.190 nan 0.000 0.451 83 V N 5.773 125.487 119.914 -0.333 0.000 2.333 83 V HA 0.393 4.510 4.120 -0.006 0.000 0.274 83 V C -0.325 175.627 176.094 -0.236 0.000 1.028 83 V CA -0.379 61.754 62.300 -0.278 0.000 0.851 83 V CB 0.802 32.398 31.823 -0.379 0.000 1.000 83 V HN 0.633 nan 8.190 nan 0.000 0.456 84 F N 3.856 123.678 119.950 -0.213 0.000 2.445 84 F HA 0.424 4.947 4.527 -0.007 0.000 0.359 84 F C 0.680 176.381 175.800 -0.165 0.000 1.101 84 F CA -0.119 57.794 58.000 -0.144 0.000 1.177 84 F CB 0.611 39.521 39.000 -0.149 0.000 1.110 84 F HN 0.397 nan 8.300 nan 0.000 0.522 85 C N 2.596 121.815 119.300 -0.135 0.000 2.561 85 C HA 0.912 5.369 4.460 -0.006 0.000 0.319 85 C C 0.245 175.258 174.990 0.040 0.000 1.198 85 C CA -1.022 57.971 59.018 -0.042 0.000 1.665 85 C CB 0.886 28.555 27.740 -0.118 0.000 2.258 85 C HN 0.936 nan 8.230 nan 0.000 0.493 86 A N 1.929 124.842 122.820 0.156 0.000 2.337 86 A HA 0.706 5.022 4.320 -0.006 0.000 0.331 86 A C -0.439 177.254 177.584 0.181 0.000 1.137 86 A CA -0.582 51.550 52.037 0.158 0.000 0.807 86 A CB 0.562 19.626 19.000 0.107 0.000 1.250 86 A HN 0.889 nan 8.150 nan 0.000 0.468 87 K N 0.145 120.531 120.400 -0.024 0.000 2.319 87 K HA 0.226 4.543 4.320 -0.006 0.000 0.265 87 K C 1.122 177.578 176.600 -0.241 0.000 1.000 87 K CA 0.656 56.702 56.287 -0.402 0.000 0.943 87 K CB 0.527 32.663 32.500 -0.607 0.000 0.950 87 K HN 0.820 nan 8.250 nan 0.000 0.485 88 T N -1.732 112.654 114.554 -0.280 0.000 3.067 88 T HA 0.237 4.583 4.350 -0.006 0.000 0.257 88 T C 0.409 175.039 174.700 -0.117 0.000 1.105 88 T CA -0.057 61.956 62.100 -0.144 0.000 1.104 88 T CB 0.264 69.058 68.868 -0.123 0.000 0.925 88 T HN 0.542 nan 8.240 nan 0.000 0.498 89 A N 0.751 123.472 122.820 -0.165 0.000 2.589 89 A HA 0.722 5.039 4.320 -0.006 0.000 0.296 89 A C -1.163 176.351 177.584 -0.117 0.000 1.062 89 A CA -1.001 50.978 52.037 -0.096 0.000 0.686 89 A CB 1.313 20.267 19.000 -0.077 0.000 1.282 89 A HN 0.221 nan 8.150 nan 0.000 0.404 90 M N 3.495 123.082 119.600 -0.022 0.000 2.151 90 M HA 0.309 4.785 4.480 -0.006 0.000 0.349 90 M C -0.511 175.817 176.300 0.048 0.000 1.284 90 M CA -1.051 54.259 55.300 0.017 0.000 1.173 90 M CB -0.238 32.459 32.600 0.161 0.000 1.469 90 M HN 0.691 nan 8.290 nan 0.000 0.439 91 D N 2.243 122.663 120.400 0.034 0.000 2.253 91 D HA 0.153 4.790 4.640 -0.006 0.000 0.249 91 D C -0.237 176.145 176.300 0.136 0.000 1.049 91 D CA -0.402 53.638 54.000 0.066 0.000 0.929 91 D CB 0.882 41.704 40.800 0.037 0.000 1.176 91 D HN 0.434 nan 8.370 nan 0.000 0.437 92 D N 1.067 121.534 120.400 0.112 0.000 2.149 92 D HA -0.138 4.498 4.640 -0.006 0.000 0.198 92 D C 2.035 178.426 176.300 0.151 0.000 0.990 92 D CA 1.910 55.990 54.000 0.133 0.000 0.839 92 D CB -0.469 40.392 40.800 0.102 0.000 0.948 92 D HN 0.614 nan 8.370 nan 0.000 0.460 93 A N 0.700 123.601 122.820 0.133 0.000 1.917 93 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 93 A C 2.170 179.852 177.584 0.163 0.000 1.182 93 A CA 1.373 53.485 52.037 0.124 0.000 0.633 93 A CB -1.176 17.893 19.000 0.114 0.000 0.819 93 A HN 0.466 nan 8.150 nan 0.000 0.448 94 W N 0.559 121.869 121.300 0.016 0.000 2.379 94 W HA -0.132 4.524 4.660 -0.005 0.000 0.307 94 W C 1.740 178.279 176.519 0.034 0.000 1.200 94 W CA 1.611 58.963 57.345 0.011 0.000 1.297 94 W CB -0.311 29.139 29.460 -0.017 0.000 1.140 94 W HN 0.324 nan 8.180 nan 0.000 0.507 95 L N 0.557 121.925 121.223 0.241 0.000 2.079 95 L HA -0.237 4.100 4.340 -0.006 0.000 0.210 95 L C 2.331 179.272 176.870 0.118 0.000 1.081 95 L CA 1.602 56.554 54.840 0.186 0.000 0.752 95 L CB -0.888 41.316 42.059 0.242 0.000 0.896 95 L HN -0.033 nan 8.230 nan 0.000 0.433 96 E N -0.235 120.018 120.200 0.089 0.000 2.106 96 E HA -0.167 4.179 4.350 -0.006 0.000 0.192 96 E C 2.374 178.930 176.600 -0.073 0.000 0.984 96 E CA 0.709 57.105 56.400 -0.006 0.000 0.806 96 E CB 0.014 29.704 29.700 -0.017 0.000 0.750 96 E HN 0.369 nan 8.360 nan 0.000 0.458 97 R N 0.388 120.806 120.500 -0.136 0.000 2.096 97 R HA -0.103 4.233 4.340 -0.006 0.000 0.235 97 R C 2.399 178.556 176.300 -0.239 0.000 1.127 97 R CA 0.982 56.946 56.100 -0.226 0.000 0.968 97 R CB -0.346 29.716 30.300 -0.395 0.000 0.861 97 R HN 0.087 nan 8.270 nan 0.000 0.440 98 V N 0.404 120.159 119.914 -0.265 0.000 2.261 98 V HA -0.214 3.902 4.120 -0.006 0.000 0.246 98 V C 2.279 178.360 176.094 -0.022 0.000 1.047 98 V CA 1.753 63.948 62.300 -0.175 0.000 1.015 98 V CB -0.412 31.338 31.823 -0.122 0.000 0.642 98 V HN 0.186 nan 8.190 nan 0.000 0.446 99 V N 0.059 120.005 119.914 0.053 0.000 2.515 99 V HA -0.209 3.908 4.120 -0.006 0.000 0.250 99 V C 2.167 178.354 176.094 0.156 0.000 1.058 99 V CA 2.301 64.703 62.300 0.169 0.000 1.064 99 V CB -0.462 31.451 31.823 0.150 0.000 0.675 99 V HN 0.601 nan 8.190 nan 0.000 0.461 100 D N -0.618 119.801 120.400 0.032 0.000 2.144 100 D HA -0.171 4.466 4.640 -0.006 0.000 0.200 100 D C 2.080 178.393 176.300 0.022 0.000 0.978 100 D CA 1.443 55.455 54.000 0.021 0.000 0.833 100 D CB -0.126 40.654 40.800 -0.034 0.000 0.961 100 D HN 0.516 nan 8.370 nan 0.000 0.470 101 Q N 1.132 120.920 119.800 -0.019 0.000 2.079 101 Q HA -0.109 4.227 4.340 -0.006 0.000 0.200 101 Q C 1.775 177.755 176.000 -0.032 0.000 0.974 101 Q CA 1.305 57.084 55.803 -0.040 0.000 0.840 101 Q CB -0.051 28.636 28.738 -0.085 0.000 0.898 101 Q HN 0.278 nan 8.270 nan 0.000 0.430 102 E N 0.110 120.300 120.200 -0.016 0.000 2.110 102 E HA -0.233 4.113 4.350 -0.006 0.000 0.193 102 E C 1.821 178.288 176.600 -0.222 0.000 0.988 102 E CA 1.216 57.532 56.400 -0.139 0.000 0.804 102 E CB -0.080 29.530 29.700 -0.150 0.000 0.745 102 E HN 0.581 nan 8.360 nan 0.000 0.458 103 E N 0.831 121.067 120.200 0.061 0.000 2.051 103 E HA -0.179 4.168 4.350 -0.006 0.000 0.192 103 E C 2.068 178.688 176.600 0.033 0.000 0.991 103 E CA 0.965 57.463 56.400 0.164 0.000 0.799 103 E CB -0.062 29.818 29.700 0.299 0.000 0.748 103 E HN 0.172 nan 8.360 nan 0.000 0.449 104 A N 1.199 124.029 122.820 0.017 0.000 1.978 104 A HA -0.176 4.140 4.320 -0.006 0.000 0.220 104 A C 1.638 179.210 177.584 -0.019 0.000 1.170 104 A CA 1.726 53.763 52.037 0.001 0.000 0.636 104 A CB -0.307 18.690 19.000 -0.004 0.000 0.810 104 A HN 0.280 nan 8.150 nan 0.000 0.448 105 D N -1.028 119.344 120.400 -0.047 0.000 2.336 105 D HA 0.239 4.875 4.640 -0.006 0.000 0.229 105 D C 1.225 177.480 176.300 -0.075 0.000 1.061 105 D CA 1.000 54.969 54.000 -0.051 0.000 0.875 105 D CB -0.099 40.672 40.800 -0.050 0.000 0.904 105 D HN 0.595 nan 8.370 nan 0.000 0.525 106 G N 1.761 110.508 108.800 -0.088 0.000 2.160 106 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.244 106 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.244 106 G C 1.006 175.812 174.900 -0.158 0.000 1.022 106 G CA -0.081 44.968 45.100 -0.085 0.000 0.741 106 G HN 0.340 nan 8.290 nan 0.000 0.508 107 R N -1.338 118.949 120.500 -0.355 0.000 2.297 107 R HA 0.268 4.604 4.340 -0.006 0.000 0.197 107 R C -0.048 175.933 176.300 -0.532 0.000 0.943 107 R CA 0.484 56.286 56.100 -0.496 0.000 1.038 107 R CB 0.169 30.060 30.300 -0.682 0.000 0.957 107 R HN 0.356 nan 8.270 nan 0.000 0.484 108 F N 0.876 120.838 119.950 0.020 0.000 2.482 108 F HA 0.214 4.738 4.527 -0.006 0.000 0.331 108 F C 1.043 176.852 175.800 0.015 0.000 1.115 108 F CA -1.975 56.037 58.000 0.019 0.000 0.955 108 F CB 1.082 40.093 39.000 0.018 0.000 1.136 108 F HN -0.108 nan 8.300 nan 0.000 0.452 109 N N -0.078 118.744 118.700 0.204 0.000 2.325 109 N HA 0.012 4.748 4.740 -0.006 0.000 0.182 109 N C -0.019 175.549 175.510 0.097 0.000 1.088 109 N CA 0.442 53.561 53.050 0.114 0.000 0.879 109 N CB 0.327 38.861 38.487 0.080 0.000 0.983 109 N HN 0.649 nan 8.380 nan 0.000 0.471 110 T N -4.119 110.499 114.554 0.108 0.000 2.843 110 T HA 0.437 4.784 4.350 -0.006 0.000 0.302 110 T C -2.597 172.121 174.700 0.029 0.000 1.232 110 T CA -1.306 60.828 62.100 0.057 0.000 1.009 110 T CB 2.343 71.232 68.868 0.034 0.000 1.254 110 T HN -0.377 nan 8.240 nan 0.000 0.504 111 P HA 0.031 nan 4.420 nan 0.000 0.218 111 P C 1.106 178.360 177.300 -0.076 0.000 1.149 111 P CA 0.897 63.975 63.100 -0.035 0.000 0.817 111 P CB 0.108 31.795 31.700 -0.021 0.000 0.785 112 E N -0.198 119.974 120.200 -0.047 0.000 2.110 112 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 112 E C 2.097 178.646 176.600 -0.085 0.000 0.988 112 E CA 1.513 57.882 56.400 -0.052 0.000 0.804 112 E CB -1.180 28.506 29.700 -0.023 0.000 0.745 112 E HN 0.148 nan 8.360 nan 0.000 0.458 113 A N 0.950 123.723 122.820 -0.079 0.000 1.902 113 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 113 A C 2.092 179.430 177.584 -0.410 0.000 1.181 113 A CA 1.771 53.753 52.037 -0.092 0.000 0.623 113 A CB -0.422 18.625 19.000 0.078 0.000 0.818 113 A HN 0.159 nan 8.150 nan 0.000 0.443 114 K N -0.277 119.729 120.400 -0.657 0.000 2.026 114 K HA -0.079 4.237 4.320 -0.006 0.000 0.208 114 K C 2.173 178.456 176.600 -0.529 0.000 1.048 114 K CA 1.211 56.791 56.287 -1.178 0.000 0.929 114 K CB -0.346 31.721 32.500 -0.721 0.000 0.713 114 K HN 0.343 nan 8.250 nan 0.000 0.439 115 A N 1.128 123.792 122.820 -0.261 0.000 1.908 115 A HA -0.133 4.183 4.320 -0.006 0.000 0.218 115 A C 2.327 179.880 177.584 -0.052 0.000 1.181 115 A CA 1.978 53.960 52.037 -0.093 0.000 0.627 115 A CB -0.817 18.149 19.000 -0.057 0.000 0.818 115 A HN 0.503 nan 8.150 nan 0.000 0.445 116 A N 0.059 122.826 122.820 -0.088 0.000 1.933 116 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 116 A C 2.083 179.659 177.584 -0.013 0.000 1.175 116 A CA 1.726 53.738 52.037 -0.042 0.000 0.628 116 A CB -0.671 18.311 19.000 -0.030 0.000 0.814 116 A HN 0.653 nan 8.150 nan 0.000 0.444 117 N N -0.914 117.755 118.700 -0.052 0.000 2.142 117 N HA -0.229 4.507 4.740 -0.006 0.000 0.186 117 N C 1.781 177.356 175.510 0.108 0.000 1.023 117 N CA 1.823 54.905 53.050 0.053 0.000 0.852 117 N CB -0.340 38.182 38.487 0.058 0.000 0.998 117 N HN 0.671 nan 8.380 nan 0.000 0.424 118 H N 1.220 120.262 119.070 -0.046 0.000 2.357 118 H HA 0.007 4.560 4.556 -0.006 0.000 0.301 118 H C 2.225 177.574 175.328 0.035 0.000 1.082 118 H CA 1.901 57.950 56.048 0.003 0.000 1.342 118 H CB -0.133 29.604 29.762 -0.042 0.000 1.389 118 H HN 0.125 nan 8.280 nan 0.000 0.511 119 K N -0.505 119.850 120.400 -0.076 0.000 2.057 119 K HA -0.092 4.225 4.320 -0.006 0.000 0.207 119 K C 2.381 178.947 176.600 -0.057 0.000 1.049 119 K CA 1.276 57.492 56.287 -0.120 0.000 0.931 119 K CB -0.492 31.976 32.500 -0.053 0.000 0.714 119 K HN 0.427 nan 8.250 nan 0.000 0.440 120 G N 0.939 109.749 108.800 0.015 0.000 2.418 120 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.217 120 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.217 120 G C 1.547 176.594 174.900 0.245 0.000 1.158 120 G CA 0.755 45.914 45.100 0.099 0.000 0.771 120 G HN 0.316 nan 8.290 nan 0.000 0.545 121 R N -0.205 120.425 120.500 0.218 0.000 2.081 121 R HA -0.062 4.274 4.340 -0.006 0.000 0.235 121 R C 2.562 178.981 176.300 0.198 0.000 1.131 121 R CA 1.860 58.129 56.100 0.282 0.000 0.960 121 R CB -0.506 29.935 30.300 0.234 0.000 0.856 121 R HN 0.300 nan 8.270 nan 0.000 0.436 122 T N 0.078 114.643 114.554 0.018 0.000 2.788 122 T HA -0.185 4.162 4.350 -0.006 0.000 0.268 122 T C 1.271 175.944 174.700 -0.045 0.000 1.044 122 T CA 1.418 63.490 62.100 -0.047 0.000 1.139 122 T CB -0.411 68.333 68.868 -0.207 0.000 0.867 122 T HN 0.385 nan 8.240 nan 0.000 0.454 123 Y N 1.071 121.245 120.300 -0.209 0.000 2.145 123 Y HA -0.140 4.408 4.550 -0.003 0.000 0.286 123 Y C 1.724 177.359 175.900 -0.441 0.000 1.145 123 Y CA 1.256 59.132 58.100 -0.373 0.000 1.148 123 Y CB -0.480 37.648 38.460 -0.554 0.000 0.981 123 Y HN 0.178 nan 8.280 nan 0.000 0.507 124 F N -0.267 119.760 119.950 0.129 0.000 2.259 124 F HA 0.016 4.539 4.527 -0.006 0.000 0.298 124 F C 2.539 178.193 175.800 -0.243 0.000 1.088 124 F CA 0.915 58.888 58.000 -0.045 0.000 1.358 124 F CB -1.151 37.907 39.000 0.097 0.000 1.040 124 F HN 0.140 nan 8.300 nan 0.000 0.505 125 A N -0.001 122.848 122.820 0.049 0.000 1.902 125 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 125 A C 1.947 179.476 177.584 -0.093 0.000 1.181 125 A CA 2.013 54.062 52.037 0.019 0.000 0.623 125 A CB -0.755 18.364 19.000 0.199 0.000 0.818 125 A HN 0.229 nan 8.150 nan 0.000 0.443 126 D N -0.840 119.464 120.400 -0.160 0.000 2.178 126 D HA -0.130 4.506 4.640 -0.006 0.000 0.202 126 D C 1.841 177.960 176.300 -0.301 0.000 0.974 126 D CA 1.225 55.099 54.000 -0.210 0.000 0.841 126 D CB -0.337 40.314 40.800 -0.248 0.000 0.953 126 D HN 0.541 nan 8.370 nan 0.000 0.478 127 M N -0.042 119.292 119.600 -0.444 0.000 2.149 127 M HA -0.208 4.268 4.480 -0.006 0.000 0.261 127 M C 1.742 177.743 176.300 -0.498 0.000 1.064 127 M CA 1.574 56.565 55.300 -0.515 0.000 1.102 127 M CB 0.064 32.311 32.600 -0.590 0.000 1.369 127 M HN 0.078 nan 8.290 nan 0.000 0.408 128 H N -0.425 118.445 119.070 -0.334 0.000 2.399 128 H HA 0.069 4.620 4.556 -0.007 0.000 0.300 128 H C 2.105 177.354 175.328 -0.132 0.000 1.048 128 H CA 1.194 57.078 56.048 -0.272 0.000 1.370 128 H CB -0.178 29.316 29.762 -0.448 0.000 1.428 128 H HN 0.460 nan 8.280 nan 0.000 0.534 129 R N 0.352 120.853 120.500 0.002 0.000 2.115 129 R HA -0.030 4.306 4.340 -0.006 0.000 0.230 129 R C 2.055 178.336 176.300 -0.033 0.000 1.111 129 R CA 1.062 57.167 56.100 0.009 0.000 0.976 129 R CB 0.233 30.541 30.300 0.015 0.000 0.870 129 R HN 0.074 nan 8.270 nan 0.000 0.445 130 V N 0.263 120.128 119.914 -0.081 0.000 2.784 130 V HA -0.066 4.051 4.120 -0.006 0.000 0.231 130 V C 1.464 177.500 176.094 -0.097 0.000 1.128 130 V CA 1.022 63.270 62.300 -0.087 0.000 1.178 130 V CB -0.223 31.534 31.823 -0.110 0.000 0.943 130 V HN 0.086 nan 8.190 nan 0.000 0.500 131 D N 0.846 121.161 120.400 -0.142 0.000 2.097 131 D HA -0.102 4.534 4.640 -0.006 0.000 0.195 131 D C 1.998 178.235 176.300 -0.106 0.000 0.989 131 D CA 1.514 55.433 54.000 -0.135 0.000 0.827 131 D CB 0.001 40.691 40.800 -0.184 0.000 0.966 131 D HN 0.313 nan 8.370 nan 0.000 0.456 132 L N -0.157 120.997 121.223 -0.115 0.000 2.463 132 L HA 0.079 4.415 4.340 -0.006 0.000 0.219 132 L C 0.319 177.179 176.870 -0.017 0.000 1.088 132 L CA -0.032 54.769 54.840 -0.064 0.000 0.849 132 L CB 0.076 42.092 42.059 -0.071 0.000 1.012 132 L HN -0.162 nan 8.230 nan 0.000 0.468 133 K N 1.840 122.231 120.400 -0.014 0.000 3.148 133 K HA -0.198 4.118 4.320 -0.006 0.000 0.267 133 K C -0.156 176.469 176.600 0.041 0.000 0.996 133 K CA 1.080 57.373 56.287 0.010 0.000 0.737 133 K CB -1.609 30.889 32.500 -0.002 0.000 1.308 133 K HN 0.649 nan 8.250 nan 0.000 0.470 134 D N -0.970 119.480 120.400 0.083 0.000 2.692 134 D HA -0.010 4.626 4.640 -0.006 0.000 0.290 134 D C 0.682 177.080 176.300 0.163 0.000 1.455 134 D CA -0.050 54.019 54.000 0.114 0.000 0.796 134 D CB 0.121 40.998 40.800 0.129 0.000 1.131 134 D HN 0.188 nan 8.370 nan 0.000 0.467 135 D N 1.514 122.015 120.400 0.169 0.000 2.218 135 D HA -0.238 4.398 4.640 -0.006 0.000 0.204 135 D C 1.142 177.553 176.300 0.186 0.000 0.976 135 D CA 1.004 55.154 54.000 0.248 0.000 0.853 135 D CB -0.129 40.813 40.800 0.237 0.000 0.939 135 D HN 0.350 nan 8.370 nan 0.000 0.481 136 D N 0.821 121.283 120.400 0.104 0.000 2.117 136 D HA -0.216 4.420 4.640 -0.006 0.000 0.198 136 D C 1.896 178.237 176.300 0.069 0.000 0.982 136 D CA 1.032 55.067 54.000 0.058 0.000 0.828 136 D CB -0.546 40.276 40.800 0.035 0.000 0.967 136 D HN 0.115 nan 8.370 nan 0.000 0.464 137 Q N -0.531 119.322 119.800 0.089 0.000 2.123 137 Q HA -0.073 4.263 4.340 -0.006 0.000 0.199 137 Q C 1.993 178.057 176.000 0.107 0.000 0.966 137 Q CA 0.774 56.626 55.803 0.082 0.000 0.845 137 Q CB -0.763 28.022 28.738 0.078 0.000 0.907 137 Q HN 0.516 nan 8.270 nan 0.000 0.439 138 W N 1.463 122.696 121.300 -0.112 0.000 2.338 138 W HA -0.130 4.526 4.660 -0.006 0.000 0.304 138 W C 1.889 178.335 176.519 -0.121 0.000 1.212 138 W CA 1.545 58.755 57.345 -0.225 0.000 1.264 138 W CB -0.317 28.784 29.460 -0.599 0.000 1.142 138 W HN 0.066 nan 8.180 nan 0.000 0.512 139 M N -0.014 119.495 119.600 -0.152 0.000 2.200 139 M HA -0.080 4.396 4.480 -0.006 0.000 0.265 139 M C 2.321 178.568 176.300 -0.089 0.000 1.066 139 M CA 1.681 56.811 55.300 -0.283 0.000 1.127 139 M CB -0.945 31.542 32.600 -0.189 0.000 1.379 139 M HN 0.094 nan 8.290 nan 0.000 0.420 140 A N 0.933 123.763 122.820 0.017 0.000 1.933 140 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 140 A C 2.096 179.794 177.584 0.191 0.000 1.175 140 A CA 1.668 53.785 52.037 0.133 0.000 0.628 140 A CB -0.484 18.593 19.000 0.128 0.000 0.814 140 A HN 0.427 nan 8.150 nan 0.000 0.444 141 K N -0.548 119.896 120.400 0.074 0.000 2.148 141 K HA -0.128 4.188 4.320 -0.006 0.000 0.204 141 K C 2.167 178.839 176.600 0.121 0.000 1.050 141 K CA 1.309 57.644 56.287 0.080 0.000 0.942 141 K CB -0.093 32.428 32.500 0.037 0.000 0.724 141 K HN 0.415 nan 8.250 nan 0.000 0.446 142 Q N 0.312 120.130 119.800 0.031 0.000 2.167 142 Q HA -0.081 4.255 4.340 -0.006 0.000 0.202 142 Q C 2.240 178.443 176.000 0.339 0.000 0.970 142 Q CA 1.023 56.887 55.803 0.102 0.000 0.855 142 Q CB -0.329 28.346 28.738 -0.104 0.000 0.911 142 Q HN 0.153 nan 8.270 nan 0.000 0.438 143 V N 0.058 120.170 119.914 0.330 0.000 2.427 143 V HA -0.223 3.893 4.120 -0.006 0.000 0.248 143 V C 1.868 178.067 176.094 0.175 0.000 1.051 143 V CA 1.381 63.897 62.300 0.359 0.000 1.048 143 V CB -0.688 31.309 31.823 0.291 0.000 0.666 143 V HN 0.214 nan 8.190 nan 0.000 0.456 144 Y N -0.345 119.993 120.300 0.063 0.000 2.242 144 Y HA -0.159 4.388 4.550 -0.006 0.000 0.291 144 Y C 2.237 178.131 175.900 -0.010 0.000 1.137 144 Y CA 1.548 59.639 58.100 -0.016 0.000 1.181 144 Y CB -0.231 38.229 38.460 -0.001 0.000 0.989 144 Y HN 0.151 nan 8.280 nan 0.000 0.527 145 L N -0.043 121.300 121.223 0.200 0.000 2.083 145 L HA -0.254 4.082 4.340 -0.006 0.000 0.209 145 L C 2.398 179.329 176.870 0.101 0.000 1.083 145 L CA 1.530 56.458 54.840 0.146 0.000 0.752 145 L CB -0.427 41.732 42.059 0.166 0.000 0.899 145 L HN 0.232 nan 8.230 nan 0.000 0.433 146 N N -0.177 118.589 118.700 0.108 0.000 2.120 146 N HA -0.173 4.563 4.740 -0.006 0.000 0.188 146 N C 1.748 177.248 175.510 -0.016 0.000 1.024 146 N CA 1.880 54.946 53.050 0.027 0.000 0.852 146 N CB -0.131 38.310 38.487 -0.076 0.000 1.003 146 N HN 0.259 nan 8.380 nan 0.000 0.424 147 V N 0.755 120.513 119.914 -0.260 0.000 2.332 147 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 147 V C 2.509 178.507 176.094 -0.160 0.000 1.055 147 V CA 1.963 63.932 62.300 -0.552 0.000 1.038 147 V CB -1.235 30.092 31.823 -0.827 0.000 0.651 147 V HN 0.431 nan 8.190 nan 0.000 0.450 148 G N -0.130 108.629 108.800 -0.070 0.000 2.418 148 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.217 148 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.217 148 G C 1.421 176.330 174.900 0.015 0.000 1.158 148 G CA 1.190 46.285 45.100 -0.008 0.000 0.771 148 G HN 0.586 nan 8.290 nan 0.000 0.545 149 N N -0.415 118.311 118.700 0.042 0.000 2.084 149 N HA -0.136 4.600 4.740 -0.006 0.000 0.190 149 N C 1.867 177.415 175.510 0.063 0.000 1.030 149 N CA 1.303 54.384 53.050 0.052 0.000 0.849 149 N CB -0.346 38.183 38.487 0.070 0.000 1.012 149 N HN 0.226 nan 8.380 nan 0.000 0.423 150 F N 1.029 120.938 119.950 -0.067 0.000 2.069 150 F HA -0.065 4.459 4.527 -0.005 0.000 0.298 150 F C 1.859 177.619 175.800 -0.066 0.000 1.113 150 F CA 1.323 59.288 58.000 -0.058 0.000 1.214 150 F CB -0.446 38.572 39.000 0.030 0.000 0.978 150 F HN 0.077 nan 8.300 nan 0.000 0.474 151 L N -0.598 120.606 121.223 -0.032 0.000 2.042 151 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 151 L C 2.419 179.192 176.870 -0.162 0.000 1.076 151 L CA 1.130 55.895 54.840 -0.126 0.000 0.749 151 L CB -0.906 41.120 42.059 -0.055 0.000 0.893 151 L HN 0.270 nan 8.230 nan 0.000 0.432 152 L N 0.136 121.294 121.223 -0.108 0.000 2.072 152 L HA -0.011 4.325 4.340 -0.006 0.000 0.205 152 L C 2.360 179.150 176.870 -0.133 0.000 1.079 152 L CA 1.961 56.744 54.840 -0.095 0.000 0.752 152 L CB -1.007 41.020 42.059 -0.052 0.000 0.906 152 L HN 0.110 nan 8.230 nan 0.000 0.436 153 G N -0.519 108.182 108.800 -0.165 0.000 2.459 153 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 153 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 153 G C 1.595 176.337 174.900 -0.264 0.000 1.183 153 G CA 1.702 46.688 45.100 -0.191 0.000 0.776 153 G HN 0.472 nan 8.290 nan 0.000 0.552 154 V N -0.348 119.307 119.914 -0.432 0.000 2.490 154 V HA 0.053 4.170 4.120 -0.006 0.000 0.250 154 V C 2.726 178.675 176.094 -0.242 0.000 1.061 154 V CA 2.049 64.101 62.300 -0.413 0.000 1.064 154 V CB -1.290 30.172 31.823 -0.601 0.000 0.670 154 V HN 0.306 nan 8.190 nan 0.000 0.461 155 G N 0.140 108.819 108.800 -0.201 0.000 2.418 155 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.217 155 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.217 155 G C 1.710 176.554 174.900 -0.093 0.000 1.158 155 G CA 1.107 46.132 45.100 -0.125 0.000 0.771 155 G HN 0.896 nan 8.290 nan 0.000 0.545 156 A N 0.360 123.121 122.820 -0.100 0.000 2.015 156 A HA 0.159 4.475 4.320 -0.006 0.000 0.219 156 A C 2.320 179.862 177.584 -0.071 0.000 1.163 156 A CA 1.329 53.322 52.037 -0.073 0.000 0.646 156 A CB -0.287 18.671 19.000 -0.072 0.000 0.806 156 A HN 0.398 nan 8.150 nan 0.000 0.448 157 M N -1.376 118.166 119.600 -0.097 0.000 2.619 157 M HA 0.125 4.601 4.480 -0.006 0.000 0.251 157 M C 1.337 177.605 176.300 -0.053 0.000 1.106 157 M CA 0.863 56.112 55.300 -0.085 0.000 1.086 157 M CB 0.144 32.670 32.600 -0.123 0.000 1.465 157 M HN 0.622 nan 8.290 nan 0.000 0.506 158 G N 1.366 110.139 108.800 -0.045 0.000 2.132 158 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.234 158 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.234 158 G C -0.120 174.786 174.900 0.011 0.000 0.989 158 G CA -0.289 44.812 45.100 0.001 0.000 0.676 158 G HN 0.384 nan 8.290 nan 0.000 0.522 159 L N 0.161 121.341 121.223 -0.073 0.000 2.352 159 L HA 0.607 4.944 4.340 -0.006 0.000 0.269 159 L C -0.110 176.698 176.870 -0.104 0.000 1.034 159 L CA -1.133 53.620 54.840 -0.145 0.000 0.806 159 L CB 1.116 43.046 42.059 -0.214 0.000 1.244 159 L HN -0.016 nan 8.230 nan 0.000 0.447 160 D N 0.561 120.913 120.400 -0.080 0.000 2.217 160 D HA 0.745 5.382 4.640 -0.006 0.000 0.248 160 D C -0.597 175.731 176.300 0.046 0.000 1.008 160 D CA -0.036 53.930 54.000 -0.056 0.000 0.914 160 D CB 2.368 43.139 40.800 -0.049 0.000 1.182 160 D HN 0.620 nan 8.370 nan 0.000 0.451 161 A N 0.363 123.180 122.820 -0.003 0.000 2.564 161 A HA 0.650 4.966 4.320 -0.006 0.000 0.291 161 A C -1.758 175.874 177.584 0.081 0.000 1.102 161 A CA -0.644 51.482 52.037 0.147 0.000 0.660 161 A CB 1.800 20.818 19.000 0.030 0.000 1.283 161 A HN 0.350 nan 8.150 nan 0.000 0.430 162 V N 1.446 121.452 119.914 0.153 0.000 2.789 162 V HA 0.682 4.798 4.120 -0.006 0.000 0.300 162 V C -2.954 173.176 176.094 0.061 0.000 1.184 162 V CA -1.618 60.729 62.300 0.078 0.000 0.930 162 V CB 2.712 34.611 31.823 0.127 0.000 1.041 162 V HN 0.807 nan 8.190 nan 0.000 0.430 163 P HA 0.504 nan 4.420 nan 0.000 0.284 163 P C -0.999 176.315 177.300 0.023 0.000 1.253 163 P CA -0.210 62.880 63.100 -0.018 0.000 0.800 163 P CB 1.413 33.081 31.700 -0.054 0.000 0.961 164 I N 2.407 122.984 120.570 0.012 0.000 2.478 164 I HA 0.257 4.424 4.170 -0.006 0.000 0.287 164 I C 1.053 177.297 176.117 0.212 0.000 1.042 164 I CA -0.285 61.068 61.300 0.087 0.000 1.067 164 I CB 2.544 40.565 38.000 0.034 0.000 1.233 164 I HN 0.319 nan 8.210 nan 0.000 0.431 165 E N 3.455 123.793 120.200 0.230 0.000 2.465 165 E HA 0.123 4.469 4.350 -0.006 0.000 0.209 165 E C 1.286 177.903 176.600 0.027 0.000 0.951 165 E CA -0.158 56.368 56.400 0.210 0.000 0.997 165 E CB 0.787 30.573 29.700 0.144 0.000 1.025 165 E HN 0.798 nan 8.360 nan 0.000 0.500 166 G N 1.999 110.853 108.800 0.091 0.000 3.102 166 G HA2 0.299 4.256 3.960 -0.006 0.000 0.264 166 G HA3 0.299 4.256 3.960 -0.006 0.000 0.264 166 G C -0.438 174.164 174.900 -0.497 0.000 0.788 166 G CA 0.048 45.086 45.100 -0.103 0.000 2.029 166 G HN 0.101 nan 8.290 nan 0.000 0.608 167 F N -1.407 117.932 119.950 -1.018 0.000 2.686 167 F HA 0.551 5.075 4.527 -0.005 0.000 0.311 167 F C -1.276 174.043 175.800 -0.802 0.000 1.128 167 F CA -2.196 55.265 58.000 -0.899 0.000 0.946 167 F CB 1.419 40.214 39.000 -0.341 0.000 1.336 167 F HN -0.016 nan 8.300 nan 0.000 0.457 168 D N 1.654 121.895 120.400 -0.265 0.000 2.411 168 D HA 0.393 5.029 4.640 -0.006 0.000 0.225 168 D C 0.909 177.212 176.300 0.006 0.000 1.156 168 D CA 0.317 54.276 54.000 -0.069 0.000 0.874 168 D CB 1.748 42.669 40.800 0.202 0.000 1.034 168 D HN 0.838 nan 8.370 nan 0.000 0.502 169 A N 3.627 126.318 122.820 -0.215 0.000 2.067 169 A HA -0.014 4.302 4.320 -0.006 0.000 0.219 169 A C 2.029 179.673 177.584 0.101 0.000 1.158 169 A CA 1.478 53.538 52.037 0.037 0.000 0.661 169 A CB -0.073 18.875 19.000 -0.086 0.000 0.801 169 A HN 0.598 nan 8.150 nan 0.000 0.452 170 A N 0.197 123.051 122.820 0.056 0.000 1.873 170 A HA -0.025 4.291 4.320 -0.006 0.000 0.215 170 A C 2.080 179.719 177.584 0.091 0.000 1.186 170 A CA 1.402 53.479 52.037 0.067 0.000 0.616 170 A CB -0.521 18.508 19.000 0.049 0.000 0.823 170 A HN 0.466 nan 8.150 nan 0.000 0.442 171 I N -0.855 119.778 120.570 0.106 0.000 2.226 171 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 171 I C 2.420 178.621 176.117 0.141 0.000 1.100 171 I CA 1.009 62.374 61.300 0.109 0.000 1.374 171 I CB -0.253 37.818 38.000 0.118 0.000 1.057 171 I HN 0.331 nan 8.210 nan 0.000 0.413 172 L N 0.906 122.253 121.223 0.207 0.000 2.046 172 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 172 L C 1.911 178.946 176.870 0.276 0.000 1.077 172 L CA 2.007 57.008 54.840 0.270 0.000 0.747 172 L CB -0.830 41.409 42.059 0.300 0.000 0.896 172 L HN 0.162 nan 8.230 nan 0.000 0.432 173 D N -0.362 120.161 120.400 0.205 0.000 2.117 173 D HA -0.185 4.452 4.640 -0.006 0.000 0.197 173 D C 2.106 178.492 176.300 0.143 0.000 0.987 173 D CA 1.446 55.550 54.000 0.173 0.000 0.829 173 D CB -0.005 40.871 40.800 0.126 0.000 0.961 173 D HN 0.501 nan 8.370 nan 0.000 0.460 174 E N 0.203 120.464 120.200 0.102 0.000 2.106 174 E HA -0.184 4.162 4.350 -0.006 0.000 0.192 174 E C 1.873 178.483 176.600 0.016 0.000 0.984 174 E CA 0.857 57.290 56.400 0.055 0.000 0.806 174 E CB 0.028 29.752 29.700 0.040 0.000 0.750 174 E HN 0.141 nan 8.360 nan 0.000 0.458 175 E N 0.376 120.580 120.200 0.007 0.000 2.110 175 E HA -0.146 4.200 4.350 -0.006 0.000 0.193 175 E C 0.807 177.184 176.600 -0.372 0.000 0.988 175 E CA 1.103 57.398 56.400 -0.175 0.000 0.804 175 E CB -0.059 29.526 29.700 -0.191 0.000 0.745 175 E HN 0.218 nan 8.360 nan 0.000 0.458 176 F N -0.665 119.291 119.950 0.010 0.000 2.639 176 F HA 0.362 4.885 4.527 -0.007 0.000 0.302 176 F C 1.319 177.123 175.800 0.007 0.000 1.097 176 F CA 0.240 58.242 58.000 0.003 0.000 1.294 176 F CB 0.770 39.768 39.000 -0.004 0.000 1.027 176 F HN 0.129 nan 8.300 nan 0.000 0.550 177 G N 1.219 110.082 108.800 0.104 0.000 2.341 177 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.292 177 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.292 177 G C 1.095 176.053 174.900 0.098 0.000 1.021 177 G CA 0.605 45.751 45.100 0.075 0.000 0.905 177 G HN 0.491 nan 8.290 nan 0.000 0.508 178 L N -1.000 120.302 121.223 0.131 0.000 2.141 178 L HA -0.014 4.322 4.340 -0.006 0.000 0.209 178 L C 2.818 179.750 176.870 0.103 0.000 1.094 178 L CA 1.866 56.790 54.840 0.140 0.000 0.763 178 L CB -0.391 41.764 42.059 0.160 0.000 0.908 178 L HN 0.430 nan 8.230 nan 0.000 0.437 179 K N 0.845 121.286 120.400 0.068 0.000 2.032 179 K HA -0.234 4.083 4.320 -0.006 0.000 0.209 179 K C 1.906 178.507 176.600 0.001 0.000 1.048 179 K CA 1.901 58.205 56.287 0.028 0.000 0.927 179 K CB 0.094 32.609 32.500 0.025 0.000 0.712 179 K HN 0.215 nan 8.250 nan 0.000 0.441 180 E N 0.490 120.698 120.200 0.012 0.000 2.204 180 E HA -0.129 4.217 4.350 -0.006 0.000 0.194 180 E C 1.472 178.066 176.600 -0.011 0.000 0.989 180 E CA 1.194 57.593 56.400 -0.001 0.000 0.824 180 E CB 0.086 29.792 29.700 0.009 0.000 0.756 180 E HN 0.286 nan 8.360 nan 0.000 0.477 181 K N -0.571 119.838 120.400 0.016 0.000 2.459 181 K HA 0.122 4.439 4.320 -0.006 0.000 0.193 181 K C 0.724 177.258 176.600 -0.109 0.000 1.030 181 K CA 0.542 56.847 56.287 0.030 0.000 1.026 181 K CB 0.370 32.948 32.500 0.129 0.000 0.809 181 K HN 0.246 nan 8.250 nan 0.000 0.504 182 G N 1.202 109.889 108.800 -0.188 0.000 2.165 182 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.226 182 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.226 182 G C -0.331 174.125 174.900 -0.741 0.000 1.035 182 G CA -0.328 44.508 45.100 -0.440 0.000 0.744 182 G HN 0.160 nan 8.290 nan 0.000 0.501 183 F N -1.152 118.732 119.950 -0.110 0.000 2.629 183 F HA 0.862 5.387 4.527 -0.004 0.000 0.316 183 F C 0.284 176.056 175.800 -0.046 0.000 1.081 183 F CA -0.427 57.511 58.000 -0.104 0.000 0.954 183 F CB 2.430 41.354 39.000 -0.127 0.000 1.337 183 F HN 0.106 nan 8.300 nan 0.000 0.474 184 T N 0.447 115.122 114.554 0.201 0.000 2.993 184 T HA 0.480 4.826 4.350 -0.006 0.000 0.312 184 T C -1.229 173.559 174.700 0.147 0.000 1.115 184 T CA -0.728 61.455 62.100 0.139 0.000 1.027 184 T CB 0.903 69.826 68.868 0.091 0.000 1.116 184 T HN 0.745 nan 8.240 nan 0.000 0.464 185 S N 4.566 120.363 115.700 0.161 0.000 2.548 185 S HA 0.486 4.952 4.470 -0.006 0.000 0.277 185 S C 0.965 175.741 174.600 0.294 0.000 1.315 185 S CA -0.732 57.586 58.200 0.197 0.000 1.050 185 S CB 0.711 64.049 63.200 0.229 0.000 0.918 185 S HN 0.666 nan 8.310 nan 0.000 0.497 186 L N 2.039 123.425 121.223 0.273 0.000 2.586 186 L HA 0.375 4.711 4.340 -0.006 0.000 0.204 186 L C -0.456 176.604 176.870 0.317 0.000 1.053 186 L CA 0.017 55.021 54.840 0.274 0.000 0.856 186 L CB 0.246 42.416 42.059 0.183 0.000 1.192 186 L HN 0.499 nan 8.230 nan 0.000 0.484 187 V N 0.427 120.412 119.914 0.120 0.000 2.808 187 V HA 0.399 4.515 4.120 -0.006 0.000 0.308 187 V C -0.612 175.392 176.094 -0.149 0.000 1.099 187 V CA -0.703 61.584 62.300 -0.022 0.000 0.920 187 V CB 2.709 34.313 31.823 -0.365 0.000 1.014 187 V HN -0.203 nan 8.190 nan 0.000 0.425 188 V N 4.389 124.108 119.914 -0.325 0.000 2.435 188 V HA 0.562 4.678 4.120 -0.006 0.000 0.290 188 V C -0.370 175.640 176.094 -0.141 0.000 1.030 188 V CA -0.531 61.562 62.300 -0.345 0.000 0.881 188 V CB 1.906 33.354 31.823 -0.625 0.000 0.983 188 V HN 0.624 nan 8.190 nan 0.000 0.445 189 V N 6.937 126.830 119.914 -0.034 0.000 2.340 189 V HA 0.335 4.452 4.120 -0.006 0.000 0.277 189 V C -2.599 173.503 176.094 0.015 0.000 1.017 189 V CA -1.732 60.595 62.300 0.045 0.000 0.820 189 V CB 1.621 33.575 31.823 0.218 0.000 1.028 189 V HN 0.720 nan 8.190 nan 0.000 0.436 190 P HA 0.319 nan 4.420 nan 0.000 0.276 190 P C -0.721 176.462 177.300 -0.195 0.000 1.230 190 P CA 0.066 63.004 63.100 -0.269 0.000 0.776 190 P CB 1.191 32.587 31.700 -0.506 0.000 0.888 191 V N 2.834 122.637 119.914 -0.184 0.000 2.735 191 V HA 0.903 5.019 4.120 -0.006 0.000 0.310 191 V C 0.632 176.696 176.094 -0.049 0.000 1.061 191 V CA 0.076 62.362 62.300 -0.023 0.000 0.913 191 V CB 1.584 33.425 31.823 0.029 0.000 1.005 191 V HN 0.885 nan 8.190 nan 0.000 0.428 192 G N 2.620 111.468 108.800 0.081 0.000 2.600 192 G HA2 0.268 4.225 3.960 -0.006 0.000 0.103 192 G HA3 0.268 4.225 3.960 -0.006 0.000 0.103 192 G C -1.395 173.411 174.900 -0.156 0.000 1.090 192 G CA -0.533 44.574 45.100 0.012 0.000 1.090 192 G HN 0.606 nan 8.290 nan 0.000 0.500 193 H N 1.212 120.454 119.070 0.287 0.000 2.667 193 H HA 0.376 4.928 4.556 -0.006 0.000 0.353 193 H C -0.312 175.037 175.328 0.034 0.000 1.072 193 H CA -0.395 55.724 56.048 0.119 0.000 1.214 193 H CB 1.399 31.178 29.762 0.029 0.000 1.600 193 H HN 0.795 nan 8.280 nan 0.000 0.527 194 H N 1.215 120.264 119.070 -0.035 0.000 2.771 194 H HA 0.174 4.726 4.556 -0.006 0.000 0.364 194 H C -0.135 175.168 175.328 -0.043 0.000 1.133 194 H CA -0.228 55.696 56.048 -0.206 0.000 1.423 194 H CB 0.762 30.422 29.762 -0.170 0.000 1.425 194 H HN 0.540 nan 8.280 nan 0.000 0.606 195 S N 1.046 116.705 115.700 -0.069 0.000 2.730 195 S HA 0.223 4.689 4.470 -0.006 0.000 0.284 195 S C 1.456 176.054 174.600 -0.003 0.000 1.153 195 S CA -0.297 57.867 58.200 -0.059 0.000 0.995 195 S CB 1.097 64.313 63.200 0.028 0.000 1.058 195 S HN 0.721 nan 8.310 nan 0.000 0.552 196 V N -1.780 118.132 119.914 -0.003 0.000 3.444 196 V HA 0.098 4.215 4.120 -0.006 0.000 0.271 196 V C 1.198 177.336 176.094 0.073 0.000 1.188 196 V CA 1.265 63.588 62.300 0.037 0.000 1.168 196 V CB -1.488 30.345 31.823 0.017 0.000 0.810 196 V HN 0.865 nan 8.190 nan 0.000 0.500 197 E N 0.444 120.695 120.200 0.084 0.000 2.476 197 E HA 0.085 4.431 4.350 -0.006 0.000 0.196 197 E C 0.163 176.854 176.600 0.151 0.000 1.029 197 E CA -0.054 56.418 56.400 0.119 0.000 0.896 197 E CB 0.172 29.945 29.700 0.120 0.000 1.012 197 E HN 0.535 nan 8.360 nan 0.000 0.475 198 D N 1.118 121.573 120.400 0.092 0.000 2.348 198 D HA -0.062 4.575 4.640 -0.006 0.000 0.259 198 D C 0.564 176.834 176.300 -0.051 0.000 1.296 198 D CA -0.376 53.606 54.000 -0.029 0.000 0.931 198 D CB 0.088 40.891 40.800 0.006 0.000 1.067 198 D HN 0.101 nan 8.370 nan 0.000 0.503 199 F N 2.429 122.399 119.950 0.033 0.000 2.771 199 F HA 0.117 4.641 4.527 -0.006 0.000 0.299 199 F C 1.276 177.070 175.800 -0.010 0.000 1.177 199 F CA -0.171 57.836 58.000 0.011 0.000 1.450 199 F CB -0.502 38.510 39.000 0.021 0.000 1.114 199 F HN 0.179 nan 8.300 nan 0.000 0.587 200 N N 0.516 119.007 118.700 -0.348 0.000 2.220 200 N HA 0.218 4.954 4.740 -0.006 0.000 0.195 200 N C 1.703 177.008 175.510 -0.342 0.000 1.123 200 N CA 0.711 53.630 53.050 -0.218 0.000 0.874 200 N CB 0.059 38.419 38.487 -0.210 0.000 0.995 200 N HN 0.215 nan 8.380 nan 0.000 0.498 201 A N -0.571 121.970 122.820 -0.465 0.000 2.015 201 A HA -0.087 4.230 4.320 -0.006 0.000 0.219 201 A C 2.025 179.310 177.584 -0.499 0.000 1.163 201 A CA 2.038 53.573 52.037 -0.836 0.000 0.646 201 A CB -0.850 17.788 19.000 -0.604 0.000 0.806 201 A HN 0.465 nan 8.150 nan 0.000 0.448 202 T N -2.917 111.486 114.554 -0.253 0.000 3.022 202 T HA 0.411 4.758 4.350 -0.006 0.000 0.250 202 T C 0.535 175.170 174.700 -0.109 0.000 1.060 202 T CA -0.294 61.716 62.100 -0.149 0.000 1.013 202 T CB -0.371 68.455 68.868 -0.071 0.000 0.982 202 T HN 0.187 nan 8.240 nan 0.000 0.508 203 L N 3.433 124.594 121.223 -0.103 0.000 2.426 203 L HA 0.367 4.704 4.340 -0.006 0.000 0.271 203 L C -1.653 175.180 176.870 -0.061 0.000 1.169 203 L CA -2.026 52.782 54.840 -0.053 0.000 0.836 203 L CB 0.128 42.180 42.059 -0.013 0.000 1.112 203 L HN 0.144 nan 8.230 nan 0.000 0.465 204 P HA 0.127 nan 4.420 nan 0.000 0.272 204 P C -1.086 176.203 177.300 -0.020 0.000 1.223 204 P CA -0.418 62.664 63.100 -0.031 0.000 0.784 204 P CB 0.705 32.394 31.700 -0.019 0.000 0.923 205 K N 0.684 121.074 120.400 -0.017 0.000 2.237 205 K HA 0.389 4.706 4.320 -0.006 0.000 0.270 205 K C 0.284 176.885 176.600 0.001 0.000 1.015 205 K CA -0.252 56.033 56.287 -0.004 0.000 0.949 205 K CB 0.623 33.122 32.500 -0.002 0.000 0.976 205 K HN 0.361 nan 8.250 nan 0.000 0.472 206 S N 2.156 117.861 115.700 0.008 0.000 2.594 206 S HA 0.495 4.961 4.470 -0.006 0.000 0.296 206 S C -1.167 173.440 174.600 0.012 0.000 1.124 206 S CA -0.912 57.293 58.200 0.009 0.000 1.011 206 S CB 0.676 63.883 63.200 0.012 0.000 1.016 206 S HN 0.478 nan 8.310 nan 0.000 0.485 207 R N 2.844 123.350 120.500 0.010 0.000 2.740 207 R HA 0.465 4.801 4.340 -0.006 0.000 0.273 207 R C -0.977 175.329 176.300 0.010 0.000 0.998 207 R CA -0.783 55.323 56.100 0.011 0.000 0.900 207 R CB 1.055 31.362 30.300 0.010 0.000 1.223 207 R HN 0.649 nan 8.270 nan 0.000 0.466 208 L N 3.518 124.748 121.223 0.011 0.000 2.467 208 L HA 0.242 4.578 4.340 -0.006 0.000 0.270 208 L C -1.402 175.474 176.870 0.009 0.000 1.205 208 L CA -1.370 53.476 54.840 0.010 0.000 0.828 208 L CB 0.249 42.315 42.059 0.011 0.000 1.101 208 L HN 0.304 nan 8.230 nan 0.000 0.479 209 P HA 0.024 nan 4.420 nan 0.000 0.269 209 P C 0.714 178.019 177.300 0.007 0.000 1.215 209 P CA -0.247 62.857 63.100 0.007 0.000 0.780 209 P CB 0.892 32.596 31.700 0.006 0.000 0.898 210 L N 1.520 122.747 121.223 0.007 0.000 2.131 210 L HA -0.203 4.134 4.340 -0.006 0.000 0.210 210 L C 2.598 179.473 176.870 0.007 0.000 1.092 210 L CA 2.018 56.862 54.840 0.007 0.000 0.759 210 L CB -0.861 41.202 42.059 0.007 0.000 0.903 210 L HN 0.478 nan 8.230 nan 0.000 0.435 211 S N -2.125 113.578 115.700 0.006 0.000 2.419 211 S HA -0.155 4.311 4.470 -0.006 0.000 0.233 211 S C 1.829 176.433 174.600 0.007 0.000 1.016 211 S CA 1.582 59.786 58.200 0.006 0.000 0.974 211 S CB -0.455 62.749 63.200 0.006 0.000 0.786 211 S HN 0.358 nan 8.310 nan 0.000 0.492 212 T N 2.791 117.349 114.554 0.008 0.000 2.953 212 T HA 0.274 4.621 4.350 -0.006 0.000 0.247 212 T C 1.753 176.459 174.700 0.009 0.000 1.029 212 T CA 1.018 63.123 62.100 0.008 0.000 1.144 212 T CB -0.319 68.554 68.868 0.008 0.000 0.870 212 T HN 0.685 nan 8.240 nan 0.000 0.446 213 I N -0.672 119.904 120.570 0.010 0.000 3.419 213 I HA 0.280 4.447 4.170 -0.006 0.000 0.286 213 I C -0.029 176.095 176.117 0.012 0.000 1.268 213 I CA 0.141 61.448 61.300 0.011 0.000 1.414 213 I CB 0.076 38.083 38.000 0.012 0.000 1.074 213 I HN -0.124 nan 8.210 nan 0.000 0.457 214 V N 1.194 121.115 119.914 0.011 0.000 2.540 214 V HA 0.404 4.521 4.120 -0.006 0.000 0.302 214 V C -0.274 175.826 176.094 0.010 0.000 1.035 214 V CA -0.305 62.001 62.300 0.011 0.000 0.873 214 V CB 1.763 33.592 31.823 0.010 0.000 0.992 214 V HN 0.200 nan 8.190 nan 0.000 0.428 215 T N 4.413 118.973 114.554 0.011 0.000 2.786 215 T HA 0.435 4.781 4.350 -0.006 0.000 0.283 215 T C -0.486 174.220 174.700 0.010 0.000 0.992 215 T CA -0.491 61.615 62.100 0.010 0.000 0.954 215 T CB 0.976 69.850 68.868 0.010 0.000 0.934 215 T HN 0.700 nan 8.240 nan 0.000 0.440 216 E N 1.738 121.943 120.200 0.009 0.000 2.175 216 E HA 0.583 4.929 4.350 -0.006 0.000 0.278 216 E C -0.714 175.891 176.600 0.009 0.000 0.969 216 E CA -0.634 55.771 56.400 0.009 0.000 0.796 216 E CB 1.180 30.885 29.700 0.008 0.000 1.104 216 E HN 0.540 nan 8.360 nan 0.000 0.395 217 C N 0.000 119.306 119.300 0.009 0.000 2.653 217 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 217 C CA 0.000 59.023 59.018 0.009 0.000 1.963 217 C CB 0.000 27.746 27.740 0.010 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568