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 1nec_1_C DATA FIRST_RESID 1 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N 3.981 124.543 120.570 -0.013 0.000 2.546 2 I HA -0.033 4.138 4.170 0.001 0.000 0.255 2 I C 1.530 177.640 176.117 -0.012 0.000 1.163 2 I CA 0.753 62.044 61.300 -0.015 0.000 1.457 2 I CB 0.054 38.045 38.000 -0.015 0.000 1.092 2 I HN 0.586 nan 8.210 nan 0.000 0.434 3 I N -0.262 120.303 120.570 -0.009 0.000 2.315 3 I HA -0.164 4.006 4.170 0.001 0.000 0.248 3 I C 2.483 178.596 176.117 -0.007 0.000 1.117 3 I CA 1.058 62.354 61.300 -0.007 0.000 1.404 3 I CB -1.755 36.242 38.000 -0.004 0.000 1.071 3 I HN 0.135 nan 8.210 nan 0.000 0.419 4 S N 0.758 116.453 115.700 -0.008 0.000 2.399 4 S HA -0.083 4.387 4.470 0.001 0.000 0.231 4 S C 2.287 176.882 174.600 -0.008 0.000 1.022 4 S CA 0.891 59.086 58.200 -0.008 0.000 0.983 4 S CB -0.295 62.901 63.200 -0.008 0.000 0.803 4 S HN 0.265 nan 8.310 nan 0.000 0.480 5 V N 2.079 121.986 119.914 -0.012 0.000 2.307 5 V HA -0.183 3.938 4.120 0.001 0.000 0.245 5 V C 2.698 178.784 176.094 -0.013 0.000 1.045 5 V CA 1.658 63.949 62.300 -0.015 0.000 1.024 5 V CB -1.255 30.553 31.823 -0.024 0.000 0.651 5 V HN 0.540 nan 8.190 nan 0.000 0.449 6 A N -0.238 122.575 122.820 -0.012 0.000 1.940 6 A HA -0.166 4.154 4.320 0.001 0.000 0.219 6 A C 2.136 179.718 177.584 -0.004 0.000 1.176 6 A CA 1.851 53.883 52.037 -0.009 0.000 0.631 6 A CB -0.534 18.462 19.000 -0.007 0.000 0.814 6 A HN 0.537 nan 8.150 nan 0.000 0.446 7 L N -1.454 119.767 121.223 -0.003 0.000 2.492 7 L HA 0.036 4.377 4.340 0.001 0.000 0.223 7 L C 2.383 179.252 176.870 -0.002 0.000 1.132 7 L CA 1.005 55.844 54.840 -0.002 0.000 0.850 7 L CB -0.103 41.953 42.059 -0.004 0.000 0.966 7 L HN 0.406 nan 8.230 nan 0.000 0.454 8 K N 1.305 121.705 120.400 0.001 0.000 2.350 8 K HA 0.044 4.365 4.320 0.001 0.000 0.196 8 K C 0.828 177.448 176.600 0.034 0.000 1.084 8 K CA -0.286 56.003 56.287 0.004 0.000 0.967 8 K CB 0.523 33.024 32.500 0.002 0.000 0.950 8 K HN 0.220 nan 8.250 nan 0.000 0.512 9 R N 1.562 122.080 120.500 0.031 0.000 2.734 9 R HA 0.012 4.353 4.340 0.001 0.000 0.266 9 R C -0.073 176.274 176.300 0.079 0.000 1.044 9 R CA 0.127 56.251 56.100 0.039 0.000 1.128 9 R CB 0.109 30.398 30.300 -0.018 0.000 1.010 9 R HN 0.190 nan 8.270 nan 0.000 0.461 10 H N -1.154 117.866 119.070 -0.084 0.000 2.990 10 H HA 0.310 4.867 4.556 0.001 0.000 0.343 10 H C -1.450 173.820 175.328 -0.096 0.000 1.270 10 H CA -1.137 54.853 56.048 -0.096 0.000 1.118 10 H CB 1.295 30.975 29.762 -0.136 0.000 1.861 10 H HN 0.566 nan 8.280 nan 0.000 0.544 11 S N 1.479 117.044 115.700 -0.226 0.000 2.405 11 S HA 0.179 4.650 4.470 0.001 0.000 0.291 11 S C -0.163 174.219 174.600 -0.363 0.000 1.137 11 S CA -0.312 57.744 58.200 -0.239 0.000 1.061 11 S CB -0.054 63.107 63.200 -0.064 0.000 1.001 11 S HN 0.530 nan 8.310 nan 0.000 0.507 12 T N 4.712 118.942 114.554 -0.541 0.000 2.916 12 T HA 0.108 4.459 4.350 0.001 0.000 0.303 12 T C 1.227 175.740 174.700 -0.311 0.000 1.025 12 T CA -0.258 61.521 62.100 -0.534 0.000 1.142 12 T CB 0.480 68.852 68.868 -0.826 0.000 0.947 12 T HN 0.418 nan 8.240 nan 0.000 0.544 13 K N 0.945 121.159 120.400 -0.310 0.000 2.354 13 K HA 0.359 4.680 4.320 0.001 0.000 0.194 13 K C 0.473 177.026 176.600 -0.078 0.000 1.045 13 K CA 0.113 56.273 56.287 -0.211 0.000 1.026 13 K CB 0.868 33.059 32.500 -0.515 0.000 0.866 13 K HN 0.617 nan 8.250 nan 0.000 0.530 14 A N 1.092 123.830 122.820 -0.137 0.000 2.402 14 A HA 0.653 4.974 4.320 0.001 0.000 0.291 14 A C -1.222 176.323 177.584 -0.065 0.000 1.051 14 A CA -0.641 51.402 52.037 0.009 0.000 0.716 14 A CB 0.612 19.645 19.000 0.055 0.000 1.223 14 A HN 0.008 nan 8.150 nan 0.000 0.425 15 F N 0.893 120.884 119.950 0.067 0.000 2.403 15 F HA 0.419 4.947 4.527 0.001 0.000 0.326 15 F C 0.632 176.471 175.800 0.065 0.000 1.081 15 F CA -0.085 57.956 58.000 0.069 0.000 1.041 15 F CB 1.308 40.336 39.000 0.047 0.000 1.234 15 F HN 0.569 nan 8.300 nan 0.000 0.503 16 D N 1.328 121.877 120.400 0.248 0.000 2.339 16 D HA 0.277 4.917 4.640 0.001 0.000 0.241 16 D C 0.672 177.072 176.300 0.167 0.000 1.183 16 D CA -0.020 54.074 54.000 0.155 0.000 0.859 16 D CB 1.583 42.435 40.800 0.086 0.000 1.067 16 D HN 0.614 nan 8.370 nan 0.000 0.484 17 A N 3.062 125.957 122.820 0.125 0.000 2.070 17 A HA -0.143 4.178 4.320 0.001 0.000 0.220 17 A C 1.941 179.567 177.584 0.069 0.000 1.159 17 A CA 1.678 53.768 52.037 0.090 0.000 0.656 17 A CB -0.263 18.778 19.000 0.068 0.000 0.800 17 A HN 0.577 nan 8.150 nan 0.000 0.453 18 S N -1.215 114.523 115.700 0.063 0.000 2.524 18 S HA 0.169 4.640 4.470 0.001 0.000 0.216 18 S C 0.580 175.211 174.600 0.052 0.000 0.987 18 S CA -0.120 58.106 58.200 0.045 0.000 0.909 18 S CB -0.051 63.166 63.200 0.028 0.000 0.781 18 S HN 0.447 nan 8.310 nan 0.000 0.521 19 K N 1.977 122.428 120.400 0.086 0.000 2.234 19 K HA 0.401 4.722 4.320 0.001 0.000 0.277 19 K C -0.438 176.273 176.600 0.186 0.000 1.038 19 K CA -0.527 55.826 56.287 0.111 0.000 0.888 19 K CB 0.861 33.424 32.500 0.104 0.000 1.091 19 K HN 0.082 nan 8.250 nan 0.000 0.467 20 K N 2.457 122.947 120.400 0.150 0.000 2.211 20 K HA 0.445 4.766 4.320 0.001 0.000 0.237 20 K C 0.210 176.906 176.600 0.159 0.000 1.002 20 K CA -0.800 55.579 56.287 0.153 0.000 0.885 20 K CB 1.156 33.725 32.500 0.114 0.000 1.136 20 K HN 0.398 nan 8.250 nan 0.000 0.448 21 L N 1.314 122.599 121.223 0.103 0.000 2.436 21 L HA 0.163 4.504 4.340 0.001 0.000 0.265 21 L C 1.306 178.184 176.870 0.014 0.000 1.168 21 L CA -0.439 54.403 54.840 0.003 0.000 0.815 21 L CB 0.394 42.314 42.059 -0.232 0.000 1.109 21 L HN 0.777 nan 8.230 nan 0.000 0.462 22 T N -1.274 113.280 114.554 0.001 0.000 2.726 22 T HA 0.247 4.598 4.350 0.001 0.000 0.294 22 T C 1.181 175.868 174.700 -0.021 0.000 1.013 22 T CA -0.087 62.013 62.100 -0.000 0.000 0.996 22 T CB 1.185 70.052 68.868 -0.003 0.000 1.016 22 T HN 0.657 nan 8.240 nan 0.000 0.529 23 A N -0.214 122.603 122.820 -0.006 0.000 1.933 23 A HA -0.059 4.261 4.320 0.001 0.000 0.218 23 A C 2.336 179.903 177.584 -0.029 0.000 1.175 23 A CA 1.852 53.884 52.037 -0.008 0.000 0.628 23 A CB -1.165 17.837 19.000 0.003 0.000 0.814 23 A HN 1.040 nan 8.150 nan 0.000 0.444 24 E N -0.133 120.049 120.200 -0.031 0.000 2.051 24 E HA -0.238 4.112 4.350 0.001 0.000 0.192 24 E C 1.916 178.481 176.600 -0.058 0.000 0.991 24 E CA 1.487 57.865 56.400 -0.038 0.000 0.799 24 E CB -0.145 29.537 29.700 -0.030 0.000 0.748 24 E HN 0.746 nan 8.360 nan 0.000 0.449 25 E N -0.005 120.153 120.200 -0.071 0.000 2.077 25 E HA -0.191 4.160 4.350 0.001 0.000 0.193 25 E C 2.003 178.512 176.600 -0.153 0.000 0.989 25 E CA 0.912 57.249 56.400 -0.106 0.000 0.800 25 E CB -0.141 29.494 29.700 -0.107 0.000 0.746 25 E HN 0.353 nan 8.360 nan 0.000 0.452 26 A N 1.366 124.074 122.820 -0.187 0.000 1.972 26 A HA -0.212 4.109 4.320 0.001 0.000 0.219 26 A C 1.937 179.460 177.584 -0.102 0.000 1.169 26 A CA 1.261 53.170 52.037 -0.214 0.000 0.635 26 A CB -0.231 18.672 19.000 -0.162 0.000 0.810 26 A HN 0.069 nan 8.150 nan 0.000 0.446 27 E N 0.123 120.282 120.200 -0.069 0.000 2.107 27 E HA -0.102 4.249 4.350 0.001 0.000 0.191 27 E C 1.891 178.461 176.600 -0.050 0.000 0.982 27 E CA 1.065 57.437 56.400 -0.046 0.000 0.809 27 E CB -0.265 29.416 29.700 -0.030 0.000 0.756 27 E HN 0.662 nan 8.360 nan 0.000 0.459 28 K N 0.634 120.996 120.400 -0.064 0.000 2.148 28 K HA -0.080 4.241 4.320 0.001 0.000 0.204 28 K C 2.320 178.883 176.600 -0.061 0.000 1.050 28 K CA 1.104 57.353 56.287 -0.064 0.000 0.942 28 K CB -0.294 32.160 32.500 -0.077 0.000 0.724 28 K HN 0.176 nan 8.250 nan 0.000 0.446 29 I N -0.893 119.636 120.570 -0.067 0.000 2.394 29 I HA -0.204 3.966 4.170 0.001 0.000 0.251 29 I C 1.708 177.828 176.117 0.006 0.000 1.136 29 I CA 1.412 62.714 61.300 0.004 0.000 1.425 29 I CB -0.149 37.873 38.000 0.037 0.000 1.079 29 I HN -0.111 nan 8.210 nan 0.000 0.425 30 K N 0.827 121.184 120.400 -0.072 0.000 2.148 30 K HA -0.053 4.267 4.320 0.001 0.000 0.204 30 K C 2.095 178.637 176.600 -0.097 0.000 1.050 30 K CA 1.839 58.044 56.287 -0.137 0.000 0.942 30 K CB -0.348 32.092 32.500 -0.100 0.000 0.724 30 K HN 0.427 nan 8.250 nan 0.000 0.446 31 T N 2.182 116.728 114.554 -0.013 0.000 2.777 31 T HA -0.079 4.272 4.350 0.001 0.000 0.266 31 T C 1.900 176.663 174.700 0.105 0.000 1.040 31 T CA 0.871 63.025 62.100 0.091 0.000 1.141 31 T CB -0.157 68.743 68.868 0.053 0.000 0.868 31 T HN 0.104 nan 8.240 nan 0.000 0.444 32 L N 0.461 121.702 121.223 0.029 0.000 2.042 32 L HA -0.111 4.230 4.340 0.001 0.000 0.210 32 L C 2.481 179.325 176.870 -0.043 0.000 1.076 32 L CA 1.257 56.123 54.840 0.043 0.000 0.749 32 L CB -0.666 41.437 42.059 0.072 0.000 0.893 32 L HN 0.276 nan 8.230 nan 0.000 0.432 33 L N -0.778 120.289 121.223 -0.259 0.000 2.012 33 L HA -0.289 4.052 4.340 0.001 0.000 0.210 33 L C 2.717 179.228 176.870 -0.598 0.000 1.073 33 L CA 1.580 55.952 54.840 -0.781 0.000 0.748 33 L CB -0.662 40.458 42.059 -1.564 0.000 0.891 33 L HN 0.369 nan 8.230 nan 0.000 0.431 34 Q N -0.516 119.109 119.800 -0.291 0.000 2.084 34 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 34 Q C 1.996 177.931 176.000 -0.108 0.000 0.978 34 Q CA 1.787 57.527 55.803 -0.105 0.000 0.844 34 Q CB -0.098 28.580 28.738 -0.101 0.000 0.898 34 Q HN 0.491 nan 8.270 nan 0.000 0.426 35 Y N 0.485 120.808 120.300 0.038 0.000 2.529 35 Y HA 0.124 4.675 4.550 0.001 0.000 0.290 35 Y C 0.988 176.951 175.900 0.106 0.000 1.177 35 Y CA 0.200 58.346 58.100 0.077 0.000 1.305 35 Y CB 0.338 38.815 38.460 0.028 0.000 1.047 35 Y HN -0.000 nan 8.280 nan 0.000 0.522 36 S N 2.002 117.801 115.700 0.164 0.000 2.568 36 S HA 0.089 4.560 4.470 0.001 0.000 0.282 36 S C -2.182 172.619 174.600 0.336 0.000 1.338 36 S CA -1.423 56.888 58.200 0.185 0.000 1.045 36 S CB 0.315 63.535 63.200 0.034 0.000 0.873 36 S HN 0.037 nan 8.310 nan 0.000 0.516 37 P HA 0.347 nan 4.420 nan 0.000 0.274 37 P C -1.186 176.292 177.300 0.298 0.000 1.246 37 P CA -0.437 62.802 63.100 0.232 0.000 0.795 37 P CB 0.837 32.629 31.700 0.153 0.000 1.006 38 S N -1.629 114.168 115.700 0.162 0.000 2.552 38 S HA 0.337 4.808 4.470 0.001 0.000 0.272 38 S C -0.587 174.012 174.600 -0.003 0.000 1.150 38 S CA -0.888 57.341 58.200 0.049 0.000 0.849 38 S CB 0.739 63.833 63.200 -0.177 0.000 1.113 38 S HN 0.406 nan 8.310 nan 0.000 0.458 39 S N 2.078 117.753 115.700 -0.041 0.000 2.546 39 S HA 0.353 4.824 4.470 0.001 0.000 0.290 39 S C 1.321 175.994 174.600 0.122 0.000 1.262 39 S CA 1.157 59.402 58.200 0.076 0.000 1.083 39 S CB -1.146 62.182 63.200 0.214 0.000 0.859 39 S HN 2.461 nan 8.310 nan 0.000 0.495 40 T N 1.974 116.611 114.554 0.138 0.000 6.387 40 T HA -0.309 4.042 4.350 0.001 0.000 0.290 40 T C 0.349 175.115 174.700 0.110 0.000 1.901 40 T CA 1.556 63.749 62.100 0.155 0.000 3.035 40 T CB -2.765 66.261 68.868 0.263 0.000 1.917 40 T HN 1.294 nan 8.240 nan 0.000 1.121 41 N N -0.154 118.576 118.700 0.049 0.000 2.725 41 N HA -0.235 4.506 4.740 0.001 0.000 0.249 41 N C 1.077 176.561 175.510 -0.043 0.000 1.103 41 N CA 1.972 55.024 53.050 0.003 0.000 0.707 41 N CB -1.452 37.053 38.487 0.030 0.000 1.043 41 N HN 1.239 nan 8.380 nan 0.000 0.553 42 S N -0.923 114.734 115.700 -0.071 0.000 2.423 42 S HA -0.153 4.318 4.470 0.001 0.000 0.231 42 S C 0.682 175.223 174.600 -0.099 0.000 1.014 42 S CA 1.107 59.287 58.200 -0.033 0.000 0.965 42 S CB -0.204 62.965 63.200 -0.053 0.000 0.785 42 S HN 0.524 nan 8.310 nan 0.000 0.495 43 Q N 1.328 120.805 119.800 -0.538 0.000 2.443 43 Q HA -0.107 4.234 4.340 0.001 0.000 0.337 43 Q C -2.351 173.023 176.000 -1.043 0.000 1.401 43 Q CA 0.466 55.496 55.803 -1.289 0.000 0.943 43 Q CB -1.499 26.899 28.738 -0.567 0.000 1.177 43 Q HN 0.582 nan 8.270 nan 0.000 0.394 44 P HA 0.082 nan 4.420 nan 0.000 0.212 44 P C -1.032 176.172 177.300 -0.159 0.000 1.816 44 P CA 0.218 63.053 63.100 -0.442 0.000 0.944 44 P CB -0.699 30.746 31.700 -0.425 0.000 1.896 45 W N -0.311 120.990 121.300 0.001 0.000 3.118 45 W HA 0.682 5.343 4.660 0.001 0.000 0.328 45 W C -1.817 174.456 176.519 -0.410 0.000 1.239 45 W CA -1.473 55.755 57.345 -0.195 0.000 1.176 45 W CB 0.221 29.484 29.460 -0.329 0.000 1.433 45 W HN 0.009 nan 8.180 nan 0.000 0.562 46 H N 0.414 119.059 119.070 -0.708 0.000 2.851 46 H HA 0.718 5.275 4.556 0.001 0.000 0.372 46 H C -1.863 172.760 175.328 -1.175 0.000 1.158 46 H CA -1.259 54.169 56.048 -1.034 0.000 1.159 46 H CB 1.563 30.293 29.762 -1.719 0.000 1.757 46 H HN 0.307 nan 8.280 nan 0.000 0.546 47 F N 4.109 123.557 119.950 -0.836 0.000 2.493 47 F HA 0.419 4.947 4.527 0.001 0.000 0.329 47 F C -0.460 174.978 175.800 -0.604 0.000 1.126 47 F CA -0.769 56.807 58.000 -0.707 0.000 0.937 47 F CB 1.163 39.695 39.000 -0.781 0.000 1.146 47 F HN 0.292 nan 8.300 nan 0.000 0.442 48 I N 3.794 124.159 120.570 -0.341 0.000 2.315 48 I HA 0.354 4.525 4.170 0.001 0.000 0.291 48 I C -0.662 175.273 176.117 -0.303 0.000 1.006 48 I CA -0.701 60.407 61.300 -0.321 0.000 1.265 48 I CB 1.231 38.937 38.000 -0.489 0.000 1.387 48 I HN 0.260 nan 8.210 nan 0.000 0.475 49 V N 6.688 126.469 119.914 -0.222 0.000 2.275 49 V HA 0.499 4.620 4.120 0.001 0.000 0.272 49 V C 0.411 176.416 176.094 -0.150 0.000 1.028 49 V CA -0.597 61.595 62.300 -0.180 0.000 0.810 49 V CB 0.988 32.739 31.823 -0.120 0.000 1.043 49 V HN 0.805 nan 8.190 nan 0.000 0.453 50 A N 3.529 126.245 122.820 -0.173 0.000 2.260 50 A HA 0.646 4.967 4.320 0.001 0.000 0.308 50 A C 0.924 178.357 177.584 -0.251 0.000 1.254 50 A CA 0.165 52.108 52.037 -0.156 0.000 0.874 50 A CB 0.848 19.786 19.000 -0.103 0.000 1.153 50 A HN 0.984 nan 8.150 nan 0.000 0.527 51 S N 0.932 116.441 115.700 -0.319 0.000 2.604 51 S HA 0.107 4.578 4.470 0.001 0.000 0.235 51 S C 0.858 175.299 174.600 -0.265 0.000 1.043 51 S CA 0.558 58.453 58.200 -0.510 0.000 0.997 51 S CB -0.551 62.073 63.200 -0.960 0.000 0.956 51 S HN 1.054 nan 8.310 nan 0.000 0.535 52 T N 0.283 114.743 114.554 -0.156 0.000 2.849 52 T HA 0.435 4.786 4.350 0.001 0.000 0.284 52 T C 0.783 175.440 174.700 -0.072 0.000 1.004 52 T CA -0.492 61.553 62.100 -0.091 0.000 1.021 52 T CB 0.852 69.686 68.868 -0.056 0.000 1.013 52 T HN -0.078 nan 8.240 nan 0.000 0.527 53 E N 0.542 120.712 120.200 -0.050 0.000 2.106 53 E HA -0.092 4.258 4.350 0.001 0.000 0.192 53 E C 1.924 178.508 176.600 -0.028 0.000 0.984 53 E CA 1.124 57.502 56.400 -0.036 0.000 0.806 53 E CB -0.270 29.414 29.700 -0.026 0.000 0.750 53 E HN 0.881 nan 8.360 nan 0.000 0.458 54 E N 0.261 120.445 120.200 -0.026 0.000 2.047 54 E HA -0.093 4.258 4.350 0.001 0.000 0.191 54 E C 2.085 178.679 176.600 -0.011 0.000 0.987 54 E CA 1.420 57.806 56.400 -0.023 0.000 0.799 54 E CB -0.574 29.111 29.700 -0.026 0.000 0.752 54 E HN 0.262 nan 8.360 nan 0.000 0.449 55 G N 0.530 109.333 108.800 0.006 0.000 2.418 55 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 55 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 55 G C 1.434 176.381 174.900 0.080 0.000 1.158 55 G CA 0.917 46.060 45.100 0.072 0.000 0.771 55 G HN 0.191 nan 8.290 nan 0.000 0.545 56 K N 0.517 120.918 120.400 0.001 0.000 2.057 56 K HA 0.068 4.388 4.320 0.001 0.000 0.206 56 K C 2.925 179.525 176.600 -0.000 0.000 1.050 56 K CA 0.947 57.220 56.287 -0.023 0.000 0.935 56 K CB -0.193 32.268 32.500 -0.065 0.000 0.715 56 K HN 0.266 nan 8.250 nan 0.000 0.439 57 A N 1.580 124.400 122.820 -0.000 0.000 1.969 57 A HA -0.146 4.175 4.320 0.001 0.000 0.218 57 A C 2.032 179.624 177.584 0.013 0.000 1.169 57 A CA 1.117 53.155 52.037 0.001 0.000 0.635 57 A CB -0.311 18.683 19.000 -0.009 0.000 0.810 57 A HN 0.200 nan 8.150 nan 0.000 0.445 58 R N -0.732 119.781 120.500 0.021 0.000 2.075 58 R HA -0.071 4.269 4.340 0.001 0.000 0.232 58 R C 2.006 178.404 176.300 0.164 0.000 1.126 58 R CA 1.461 57.564 56.100 0.006 0.000 0.963 58 R CB -0.471 29.741 30.300 -0.147 0.000 0.858 58 R HN 0.394 nan 8.270 nan 0.000 0.435 59 V N 0.899 120.950 119.914 0.228 0.000 2.358 59 V HA -0.186 3.935 4.120 0.001 0.000 0.246 59 V C 2.317 178.442 176.094 0.052 0.000 1.047 59 V CA 1.858 64.247 62.300 0.148 0.000 1.035 59 V CB -0.636 31.176 31.823 -0.019 0.000 0.658 59 V HN 0.392 nan 8.190 nan 0.000 0.452 60 A N -0.573 122.262 122.820 0.025 0.000 2.178 60 A HA -0.212 4.109 4.320 0.001 0.000 0.218 60 A C 2.209 179.815 177.584 0.037 0.000 1.157 60 A CA 1.495 53.540 52.037 0.014 0.000 0.689 60 A CB -0.493 18.510 19.000 0.004 0.000 0.787 60 A HN 0.557 nan 8.150 nan 0.000 0.465 61 K N 0.342 120.772 120.400 0.050 0.000 2.152 61 K HA -0.134 4.187 4.320 0.001 0.000 0.206 61 K C 2.163 178.814 176.600 0.085 0.000 1.048 61 K CA 1.539 57.859 56.287 0.055 0.000 0.933 61 K CB -0.159 32.366 32.500 0.041 0.000 0.721 61 K HN 0.692 nan 8.250 nan 0.000 0.447 62 S N 0.242 116.010 115.700 0.113 0.000 2.522 62 S HA 0.040 4.511 4.470 0.001 0.000 0.227 62 S C 1.209 175.914 174.600 0.175 0.000 0.986 62 S CA 0.334 58.637 58.200 0.171 0.000 0.929 62 S CB 0.160 63.509 63.200 0.248 0.000 0.769 62 S HN 0.188 nan 8.310 nan 0.000 0.529 63 A N 1.345 124.233 122.820 0.114 0.000 3.168 63 A HA 0.772 5.093 4.320 0.001 0.000 0.260 63 A C 0.563 178.211 177.584 0.106 0.000 1.598 63 A CA -0.192 51.903 52.037 0.096 0.000 1.285 63 A CB -1.014 17.999 19.000 0.021 0.000 1.149 63 A HN 0.710 nan 8.150 nan 0.000 0.630 64 A N -0.363 122.551 122.820 0.158 0.000 2.281 64 A HA 0.823 5.144 4.320 0.001 0.000 0.329 64 A C 1.322 178.953 177.584 0.078 0.000 1.122 64 A CA 0.231 52.335 52.037 0.111 0.000 0.850 64 A CB 0.147 19.215 19.000 0.114 0.000 1.207 64 A HN 2.191 nan 8.150 nan 0.000 0.495 65 G N 0.339 109.152 108.800 0.022 0.000 2.646 65 G HA2 -0.363 3.598 3.960 0.001 0.000 0.324 65 G HA3 -0.363 3.598 3.960 0.001 0.000 0.324 65 G C 1.034 175.890 174.900 -0.074 0.000 1.195 65 G CA 1.329 46.409 45.100 -0.034 0.000 0.976 65 G HN 1.436 nan 8.290 nan 0.000 0.546 66 T N 0.579 115.001 114.554 -0.221 0.000 3.118 66 T HA 0.158 4.509 4.350 0.001 0.000 0.260 66 T C 1.472 176.089 174.700 -0.139 0.000 1.139 66 T CA 1.775 63.759 62.100 -0.193 0.000 1.085 66 T CB -0.114 68.592 68.868 -0.270 0.000 0.934 66 T HN 0.456 nan 8.240 nan 0.000 0.518 67 Y N 0.114 120.374 120.300 -0.066 0.000 2.532 67 Y HA 0.401 4.951 4.550 0.001 0.000 0.283 67 Y C 1.903 177.556 175.900 -0.413 0.000 1.181 67 Y CA -1.387 56.503 58.100 -0.351 0.000 1.256 67 Y CB -0.852 37.488 38.460 -0.200 0.000 1.112 67 Y HN 0.007 nan 8.280 nan 0.000 0.521 68 V N 1.041 120.920 119.914 -0.059 0.000 2.453 68 V HA -0.338 3.783 4.120 0.001 0.000 0.252 68 V C 2.219 178.323 176.094 0.017 0.000 1.068 68 V CA 2.259 64.562 62.300 0.006 0.000 1.070 68 V CB -0.616 31.247 31.823 0.066 0.000 0.664 68 V HN 0.573 nan 8.190 nan 0.000 0.461 69 F N 0.513 120.542 119.950 0.131 0.000 2.408 69 F HA -0.039 4.489 4.527 0.001 0.000 0.300 69 F C 1.769 177.655 175.800 0.144 0.000 1.090 69 F CA 1.434 59.513 58.000 0.131 0.000 1.427 69 F CB -0.978 38.100 39.000 0.129 0.000 1.070 69 F HN 0.210 nan 8.300 nan 0.000 0.549 70 N N 0.662 119.206 118.700 -0.260 0.000 2.373 70 N HA -0.074 4.667 4.740 0.001 0.000 0.181 70 N C 1.752 177.257 175.510 -0.008 0.000 1.082 70 N CA 0.598 53.596 53.050 -0.086 0.000 0.885 70 N CB -0.254 38.118 38.487 -0.192 0.000 0.977 70 N HN 0.591 nan 8.380 nan 0.000 0.462 71 E N 1.364 121.564 120.200 -0.001 0.000 2.051 71 E HA -0.180 4.171 4.350 0.001 0.000 0.192 71 E C 1.776 178.401 176.600 0.042 0.000 0.991 71 E CA 1.001 57.413 56.400 0.021 0.000 0.799 71 E CB 0.171 29.889 29.700 0.029 0.000 0.748 71 E HN 0.040 nan 8.360 nan 0.000 0.449 72 R N 0.813 121.360 120.500 0.079 0.000 2.120 72 R HA -0.090 4.251 4.340 0.001 0.000 0.234 72 R C 2.146 178.514 176.300 0.112 0.000 1.123 72 R CA 1.472 57.629 56.100 0.094 0.000 0.975 72 R CB 0.053 30.424 30.300 0.119 0.000 0.866 72 R HN 0.085 nan 8.270 nan 0.000 0.446 73 K N -0.478 120.006 120.400 0.141 0.000 2.063 73 K HA -0.164 4.157 4.320 0.001 0.000 0.208 73 K C 2.027 178.607 176.600 -0.034 0.000 1.048 73 K CA 2.096 58.494 56.287 0.185 0.000 0.928 73 K CB -0.158 32.476 32.500 0.224 0.000 0.713 73 K HN 0.227 nan 8.250 nan 0.000 0.442 74 M N 0.395 119.963 119.600 -0.053 0.000 2.200 74 M HA -0.082 4.399 4.480 0.001 0.000 0.265 74 M C 2.070 178.302 176.300 -0.112 0.000 1.066 74 M CA 1.353 56.583 55.300 -0.116 0.000 1.127 74 M CB -0.151 32.397 32.600 -0.086 0.000 1.379 74 M HN 0.070 nan 8.290 nan 0.000 0.420 75 L N -0.294 120.897 121.223 -0.053 0.000 2.109 75 L HA -0.154 4.187 4.340 0.001 0.000 0.207 75 L C 1.506 178.351 176.870 -0.042 0.000 1.086 75 L CA 0.748 55.566 54.840 -0.037 0.000 0.760 75 L CB -0.519 41.540 42.059 0.000 0.000 0.910 75 L HN 0.238 nan 8.230 nan 0.000 0.437 76 D N 0.208 120.594 120.400 -0.023 0.000 2.333 76 D HA 0.112 4.753 4.640 0.001 0.000 0.208 76 D C 1.029 177.290 176.300 -0.065 0.000 0.984 76 D CA 0.328 54.337 54.000 0.015 0.000 0.873 76 D CB 0.107 40.978 40.800 0.119 0.000 0.935 76 D HN 0.195 nan 8.370 nan 0.000 0.521 77 A N 0.325 122.947 122.820 -0.330 0.000 2.366 77 A HA 0.227 4.548 4.320 0.001 0.000 0.250 77 A C 1.702 179.155 177.584 -0.218 0.000 1.099 77 A CA 0.218 51.913 52.037 -0.571 0.000 0.794 77 A CB 0.617 19.009 19.000 -1.013 0.000 1.056 77 A HN 0.067 nan 8.150 nan 0.000 0.499 78 S N -0.568 115.064 115.700 -0.114 0.000 2.335 78 S HA -0.029 4.442 4.470 0.001 0.000 0.217 78 S C 0.473 175.093 174.600 0.032 0.000 1.032 78 S CA 1.304 59.533 58.200 0.048 0.000 0.985 78 S CB -0.373 62.931 63.200 0.173 0.000 0.896 78 S HN 0.774 nan 8.310 nan 0.000 0.445 79 H N -0.717 118.266 119.070 -0.145 0.000 2.667 79 H HA 0.612 5.168 4.556 0.001 0.000 0.353 79 H C -1.330 173.904 175.328 -0.157 0.000 1.072 79 H CA -0.505 55.469 56.048 -0.124 0.000 1.214 79 H CB 1.839 31.549 29.762 -0.086 0.000 1.600 79 H HN 0.057 nan 8.280 nan 0.000 0.527 80 V N 4.421 124.274 119.914 -0.101 0.000 2.384 80 V HA 0.322 4.442 4.120 0.001 0.000 0.287 80 V C -0.384 175.606 176.094 -0.173 0.000 1.020 80 V CA -0.753 61.460 62.300 -0.147 0.000 0.850 80 V CB 1.690 33.407 31.823 -0.177 0.000 0.987 80 V HN 0.498 nan 8.190 nan 0.000 0.436 81 V N 5.847 125.650 119.914 -0.184 0.000 2.398 81 V HA 0.444 4.565 4.120 0.001 0.000 0.286 81 V C -0.146 175.762 176.094 -0.309 0.000 1.026 81 V CA -0.551 61.549 62.300 -0.333 0.000 0.868 81 V CB 1.911 33.409 31.823 -0.542 0.000 0.982 81 V HN 0.616 nan 8.190 nan 0.000 0.443 82 V N 5.524 125.213 119.914 -0.376 0.000 2.328 82 V HA 0.439 4.560 4.120 0.001 0.000 0.278 82 V C -0.504 175.408 176.094 -0.304 0.000 1.021 82 V CA -0.486 61.627 62.300 -0.313 0.000 0.838 82 V CB 0.970 32.561 31.823 -0.388 0.000 0.999 82 V HN 0.634 nan 8.190 nan 0.000 0.447 83 F N 3.663 123.485 119.950 -0.214 0.000 2.421 83 F HA 0.481 5.009 4.527 0.001 0.000 0.358 83 F C 0.627 176.323 175.800 -0.173 0.000 1.115 83 F CA -0.252 57.651 58.000 -0.163 0.000 1.160 83 F CB 0.714 39.618 39.000 -0.160 0.000 1.123 83 F HN 0.409 nan 8.300 nan 0.000 0.508 84 C N 2.568 121.792 119.300 -0.127 0.000 2.456 84 C HA 0.907 5.368 4.460 0.001 0.000 0.325 84 C C 0.344 175.371 174.990 0.062 0.000 1.217 84 C CA -1.045 57.956 59.018 -0.027 0.000 1.687 84 C CB 0.776 28.475 27.740 -0.068 0.000 2.270 84 C HN 0.938 nan 8.230 nan 0.000 0.499 85 A N 2.012 124.927 122.820 0.157 0.000 2.311 85 A HA 0.675 4.996 4.320 0.001 0.000 0.334 85 A C -0.355 177.324 177.584 0.159 0.000 1.139 85 A CA -0.567 51.562 52.037 0.153 0.000 0.830 85 A CB 0.490 19.541 19.000 0.085 0.000 1.234 85 A HN 0.887 nan 8.150 nan 0.000 0.483 86 K N 0.318 120.681 120.400 -0.063 0.000 2.382 86 K HA 0.199 4.520 4.320 0.001 0.000 0.275 86 K C 1.126 177.568 176.600 -0.263 0.000 1.009 86 K CA 0.652 56.678 56.287 -0.436 0.000 0.970 86 K CB 0.609 32.730 32.500 -0.630 0.000 0.934 86 K HN 0.833 nan 8.250 nan 0.000 0.479 87 T N -1.238 113.142 114.554 -0.290 0.000 3.043 87 T HA 0.163 4.514 4.350 0.001 0.000 0.263 87 T C 0.487 175.105 174.700 -0.137 0.000 1.094 87 T CA 0.007 62.012 62.100 -0.159 0.000 1.127 87 T CB 0.249 69.040 68.868 -0.129 0.000 0.905 87 T HN 0.531 nan 8.240 nan 0.000 0.490 88 A N 0.776 123.484 122.820 -0.187 0.000 2.547 88 A HA 0.720 5.041 4.320 0.001 0.000 0.297 88 A C -0.951 176.549 177.584 -0.139 0.000 1.056 88 A CA -0.981 50.986 52.037 -0.116 0.000 0.688 88 A CB 1.321 20.270 19.000 -0.084 0.000 1.282 88 A HN 0.199 nan 8.150 nan 0.000 0.400 89 M N 3.759 123.330 119.600 -0.048 0.000 2.201 89 M HA 0.253 4.734 4.480 0.001 0.000 0.345 89 M C -0.268 176.052 176.300 0.033 0.000 1.352 89 M CA -0.983 54.315 55.300 -0.004 0.000 1.218 89 M CB -0.613 32.060 32.600 0.123 0.000 1.512 89 M HN 0.708 nan 8.290 nan 0.000 0.447 90 D N 2.378 122.797 120.400 0.032 0.000 2.340 90 D HA 0.153 4.793 4.640 0.001 0.000 0.251 90 D C -0.373 176.013 176.300 0.143 0.000 1.080 90 D CA -0.464 53.578 54.000 0.071 0.000 0.971 90 D CB 0.935 41.764 40.800 0.048 0.000 1.137 90 D HN 0.452 nan 8.370 nan 0.000 0.475 91 D N 0.355 120.828 120.400 0.121 0.000 2.224 91 D HA -0.060 4.581 4.640 0.001 0.000 0.205 91 D C 1.873 178.271 176.300 0.164 0.000 0.965 91 D CA 0.823 54.910 54.000 0.145 0.000 0.852 91 D CB -0.042 40.827 40.800 0.115 0.000 0.947 91 D HN 0.580 nan 8.370 nan 0.000 0.494 92 A N 0.750 123.658 122.820 0.146 0.000 1.969 92 A HA -0.162 4.159 4.320 0.001 0.000 0.218 92 A C 2.089 179.779 177.584 0.176 0.000 1.169 92 A CA 0.675 52.792 52.037 0.133 0.000 0.635 92 A CB -0.991 18.079 19.000 0.116 0.000 0.810 92 A HN 0.392 nan 8.150 nan 0.000 0.445 93 W N 0.634 121.953 121.300 0.031 0.000 2.388 93 W HA -0.117 4.543 4.660 0.001 0.000 0.294 93 W C 1.527 178.080 176.519 0.058 0.000 1.212 93 W CA 1.479 58.841 57.345 0.029 0.000 1.271 93 W CB -0.142 29.318 29.460 -0.000 0.000 1.126 93 W HN 0.323 nan 8.180 nan 0.000 0.535 94 L N 0.059 121.438 121.223 0.259 0.000 2.141 94 L HA -0.176 4.164 4.340 0.001 0.000 0.209 94 L C 2.424 179.413 176.870 0.199 0.000 1.094 94 L CA 1.268 56.241 54.840 0.222 0.000 0.763 94 L CB -0.964 41.248 42.059 0.254 0.000 0.908 94 L HN -0.033 nan 8.230 nan 0.000 0.437 95 E N 0.585 120.869 120.200 0.140 0.000 2.047 95 E HA -0.243 4.108 4.350 0.001 0.000 0.191 95 E C 2.388 178.946 176.600 -0.069 0.000 0.987 95 E CA 0.859 57.252 56.400 -0.011 0.000 0.799 95 E CB 0.082 29.776 29.700 -0.009 0.000 0.752 95 E HN 0.295 nan 8.360 nan 0.000 0.449 96 R N 0.334 120.762 120.500 -0.119 0.000 2.081 96 R HA -0.136 4.204 4.340 0.001 0.000 0.235 96 R C 2.222 178.386 176.300 -0.226 0.000 1.131 96 R CA 1.360 57.336 56.100 -0.207 0.000 0.960 96 R CB -0.132 29.959 30.300 -0.348 0.000 0.856 96 R HN 0.084 nan 8.270 nan 0.000 0.436 97 V N 0.182 119.944 119.914 -0.253 0.000 2.261 97 V HA -0.205 3.916 4.120 0.001 0.000 0.246 97 V C 2.296 178.382 176.094 -0.013 0.000 1.047 97 V CA 1.699 63.901 62.300 -0.164 0.000 1.015 97 V CB -0.411 31.331 31.823 -0.134 0.000 0.642 97 V HN 0.246 nan 8.190 nan 0.000 0.446 98 V N 0.230 120.183 119.914 0.064 0.000 2.515 98 V HA -0.220 3.900 4.120 0.001 0.000 0.250 98 V C 2.162 178.339 176.094 0.137 0.000 1.058 98 V CA 2.209 64.608 62.300 0.164 0.000 1.064 98 V CB -0.484 31.447 31.823 0.181 0.000 0.675 98 V HN 0.611 nan 8.190 nan 0.000 0.461 99 D N -0.802 119.615 120.400 0.028 0.000 2.144 99 D HA -0.163 4.478 4.640 0.001 0.000 0.200 99 D C 2.073 178.386 176.300 0.021 0.000 0.978 99 D CA 1.251 55.262 54.000 0.018 0.000 0.833 99 D CB -0.113 40.669 40.800 -0.030 0.000 0.961 99 D HN 0.478 nan 8.370 nan 0.000 0.470 100 Q N 1.146 120.938 119.800 -0.014 0.000 2.079 100 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 100 Q C 1.804 177.792 176.000 -0.020 0.000 0.974 100 Q CA 1.339 57.125 55.803 -0.030 0.000 0.840 100 Q CB -0.047 28.649 28.738 -0.071 0.000 0.898 100 Q HN 0.275 nan 8.270 nan 0.000 0.430 101 E N 0.125 120.323 120.200 -0.004 0.000 2.085 101 E HA -0.250 4.101 4.350 0.001 0.000 0.194 101 E C 1.888 178.391 176.600 -0.161 0.000 0.994 101 E CA 1.297 57.637 56.400 -0.100 0.000 0.801 101 E CB -0.107 29.556 29.700 -0.061 0.000 0.743 101 E HN 0.559 nan 8.360 nan 0.000 0.453 102 E N 0.696 120.976 120.200 0.133 0.000 2.031 102 E HA -0.203 4.148 4.350 0.001 0.000 0.193 102 E C 2.092 178.730 176.600 0.064 0.000 0.994 102 E CA 1.068 57.598 56.400 0.217 0.000 0.800 102 E CB -0.099 29.778 29.700 0.295 0.000 0.752 102 E HN 0.192 nan 8.360 nan 0.000 0.447 103 A N 1.155 123.997 122.820 0.036 0.000 1.940 103 A HA -0.212 4.109 4.320 0.001 0.000 0.219 103 A C 1.708 179.288 177.584 -0.006 0.000 1.176 103 A CA 1.945 53.989 52.037 0.012 0.000 0.631 103 A CB -0.447 18.556 19.000 0.004 0.000 0.814 103 A HN 0.310 nan 8.150 nan 0.000 0.446 104 D N -1.497 118.885 120.400 -0.029 0.000 2.347 104 D HA 0.216 4.857 4.640 0.001 0.000 0.215 104 D C 1.340 177.605 176.300 -0.057 0.000 0.976 104 D CA 1.182 55.159 54.000 -0.038 0.000 0.884 104 D CB -0.001 40.772 40.800 -0.044 0.000 0.915 104 D HN 0.654 nan 8.370 nan 0.000 0.526 105 G N 1.242 109.997 108.800 -0.074 0.000 2.130 105 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 105 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 105 G C 1.087 175.903 174.900 -0.141 0.000 0.999 105 G CA 0.003 45.062 45.100 -0.068 0.000 0.686 105 G HN 0.290 nan 8.290 nan 0.000 0.515 106 R N -1.123 119.182 120.500 -0.325 0.000 2.189 106 R HA 0.162 4.503 4.340 0.001 0.000 0.218 106 R C 0.268 176.306 176.300 -0.437 0.000 1.074 106 R CA 1.045 56.864 56.100 -0.468 0.000 0.991 106 R CB -0.040 29.826 30.300 -0.724 0.000 0.883 106 R HN 0.460 nan 8.270 nan 0.000 0.457 107 F N -0.921 119.043 119.950 0.024 0.000 2.495 107 F HA 0.344 4.872 4.527 0.001 0.000 0.327 107 F C 0.762 176.573 175.800 0.018 0.000 1.103 107 F CA -1.231 56.783 58.000 0.024 0.000 0.949 107 F CB 1.064 40.079 39.000 0.025 0.000 1.142 107 F HN -0.342 nan 8.300 nan 0.000 0.457 108 N N -0.137 118.678 118.700 0.192 0.000 2.402 108 N HA 0.029 4.770 4.740 0.001 0.000 0.174 108 N C 0.023 175.594 175.510 0.101 0.000 1.027 108 N CA 0.640 53.758 53.050 0.114 0.000 0.891 108 N CB 0.201 38.734 38.487 0.077 0.000 1.016 108 N HN 0.594 nan 8.380 nan 0.000 0.439 109 T N 0.720 115.340 114.554 0.109 0.000 2.867 109 T HA 0.303 4.653 4.350 0.001 0.000 0.282 109 T C -1.984 172.735 174.700 0.032 0.000 1.000 109 T CA -1.527 60.609 62.100 0.060 0.000 1.042 109 T CB 2.270 71.165 68.868 0.045 0.000 0.973 109 T HN -0.008 nan 8.240 nan 0.000 0.465 110 P HA 0.099 nan 4.420 nan 0.000 0.236 110 P C 0.639 177.880 177.300 -0.099 0.000 1.177 110 P CA 0.541 63.608 63.100 -0.055 0.000 0.773 110 P CB 0.314 31.996 31.700 -0.030 0.000 0.878 111 E N -0.402 119.755 120.200 -0.071 0.000 2.400 111 E HA 0.134 4.485 4.350 0.001 0.000 0.195 111 E C 1.951 178.506 176.600 -0.075 0.000 1.012 111 E CA 0.394 56.757 56.400 -0.062 0.000 0.875 111 E CB -0.104 29.581 29.700 -0.026 0.000 0.859 111 E HN 0.172 nan 8.360 nan 0.000 0.498 112 A N 1.505 124.272 122.820 -0.087 0.000 1.935 112 A HA -0.082 4.238 4.320 0.001 0.000 0.214 112 A C 2.028 179.374 177.584 -0.397 0.000 1.178 112 A CA 0.872 52.867 52.037 -0.070 0.000 0.640 112 A CB -0.107 18.962 19.000 0.115 0.000 0.825 112 A HN -0.001 nan 8.150 nan 0.000 0.447 113 K N -0.023 119.894 120.400 -0.804 0.000 2.057 113 K HA -0.071 4.250 4.320 0.001 0.000 0.206 113 K C 2.130 178.442 176.600 -0.481 0.000 1.050 113 K CA 1.182 56.718 56.287 -1.251 0.000 0.935 113 K CB -0.288 31.684 32.500 -0.881 0.000 0.715 113 K HN 0.341 nan 8.250 nan 0.000 0.439 114 A N 0.946 123.612 122.820 -0.256 0.000 1.933 114 A HA -0.079 4.242 4.320 0.001 0.000 0.218 114 A C 2.262 179.820 177.584 -0.044 0.000 1.175 114 A CA 1.796 53.774 52.037 -0.098 0.000 0.628 114 A CB -0.620 18.338 19.000 -0.070 0.000 0.814 114 A HN 0.476 nan 8.150 nan 0.000 0.444 115 A N 0.023 122.805 122.820 -0.064 0.000 1.929 115 A HA -0.162 4.158 4.320 0.001 0.000 0.216 115 A C 2.073 179.675 177.584 0.029 0.000 1.176 115 A CA 1.585 53.617 52.037 -0.009 0.000 0.628 115 A CB -0.595 18.408 19.000 0.005 0.000 0.816 115 A HN 0.602 nan 8.150 nan 0.000 0.444 116 N N -0.920 117.781 118.700 0.002 0.000 2.188 116 N HA -0.210 4.531 4.740 0.001 0.000 0.184 116 N C 1.717 177.308 175.510 0.134 0.000 1.018 116 N CA 1.698 54.817 53.050 0.114 0.000 0.858 116 N CB -0.326 38.306 38.487 0.241 0.000 0.989 116 N HN 0.651 nan 8.380 nan 0.000 0.426 117 H N 1.638 120.699 119.070 -0.016 0.000 2.357 117 H HA -0.051 4.506 4.556 0.001 0.000 0.301 117 H C 2.210 177.563 175.328 0.041 0.000 1.082 117 H CA 2.228 58.286 56.048 0.017 0.000 1.342 117 H CB 0.056 29.802 29.762 -0.027 0.000 1.389 117 H HN 0.362 nan 8.280 nan 0.000 0.511 118 K N -1.004 119.394 120.400 -0.005 0.000 2.057 118 K HA -0.049 4.272 4.320 0.001 0.000 0.207 118 K C 2.465 179.059 176.600 -0.010 0.000 1.049 118 K CA 1.433 57.694 56.287 -0.043 0.000 0.931 118 K CB -0.686 31.803 32.500 -0.018 0.000 0.714 118 K HN 0.269 nan 8.250 nan 0.000 0.440 119 G N 1.698 110.538 108.800 0.066 0.000 2.459 119 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 119 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 119 G C 1.681 176.725 174.900 0.241 0.000 1.183 119 G CA 0.900 46.107 45.100 0.178 0.000 0.776 119 G HN 0.365 nan 8.290 nan 0.000 0.552 120 R N -0.194 120.419 120.500 0.188 0.000 2.096 120 R HA -0.076 4.265 4.340 0.001 0.000 0.235 120 R C 2.687 179.043 176.300 0.093 0.000 1.127 120 R CA 1.854 58.073 56.100 0.198 0.000 0.968 120 R CB -0.441 29.959 30.300 0.166 0.000 0.861 120 R HN 0.371 nan 8.270 nan 0.000 0.440 121 T N -0.056 114.460 114.554 -0.062 0.000 2.821 121 T HA -0.183 4.168 4.350 0.001 0.000 0.267 121 T C 1.330 175.995 174.700 -0.058 0.000 1.046 121 T CA 1.346 63.387 62.100 -0.099 0.000 1.139 121 T CB -0.452 68.293 68.868 -0.204 0.000 0.871 121 T HN 0.363 nan 8.240 nan 0.000 0.454 122 Y N 1.421 121.594 120.300 -0.212 0.000 2.163 122 Y HA -0.059 4.492 4.550 0.001 0.000 0.288 122 Y C 1.674 177.305 175.900 -0.449 0.000 1.136 122 Y CA 0.739 58.621 58.100 -0.363 0.000 1.147 122 Y CB -0.677 37.494 38.460 -0.481 0.000 0.987 122 Y HN 0.193 nan 8.280 nan 0.000 0.509 123 F N -0.126 119.637 119.950 -0.312 0.000 2.325 123 F HA 0.035 4.563 4.527 0.001 0.000 0.299 123 F C 2.555 178.128 175.800 -0.378 0.000 1.090 123 F CA 0.900 58.642 58.000 -0.431 0.000 1.392 123 F CB -1.078 37.783 39.000 -0.232 0.000 1.053 123 F HN 0.138 nan 8.300 nan 0.000 0.521 124 A N -0.003 122.780 122.820 -0.060 0.000 1.902 124 A HA -0.185 4.136 4.320 0.001 0.000 0.217 124 A C 1.935 179.464 177.584 -0.093 0.000 1.181 124 A CA 2.027 54.046 52.037 -0.030 0.000 0.623 124 A CB -0.804 18.261 19.000 0.110 0.000 0.818 124 A HN 0.218 nan 8.150 nan 0.000 0.443 125 D N -0.991 119.329 120.400 -0.133 0.000 2.219 125 D HA -0.115 4.526 4.640 0.001 0.000 0.205 125 D C 1.833 178.003 176.300 -0.216 0.000 0.970 125 D CA 0.994 54.916 54.000 -0.131 0.000 0.851 125 D CB -0.266 40.483 40.800 -0.085 0.000 0.943 125 D HN 0.491 nan 8.370 nan 0.000 0.488 126 M N -0.364 118.999 119.600 -0.395 0.000 2.159 126 M HA -0.187 4.294 4.480 0.001 0.000 0.263 126 M C 1.635 177.630 176.300 -0.509 0.000 1.063 126 M CA 1.490 56.489 55.300 -0.502 0.000 1.110 126 M CB 0.097 32.263 32.600 -0.723 0.000 1.374 126 M HN 0.130 nan 8.290 nan 0.000 0.411 127 H N -0.792 118.082 119.070 -0.326 0.000 2.399 127 H HA 0.074 4.630 4.556 0.001 0.000 0.300 127 H C 2.076 177.331 175.328 -0.122 0.000 1.048 127 H CA 1.085 56.977 56.048 -0.261 0.000 1.370 127 H CB -0.150 29.364 29.762 -0.414 0.000 1.428 127 H HN 0.424 nan 8.280 nan 0.000 0.534 128 R N 0.380 120.890 120.500 0.017 0.000 2.073 128 R HA -0.020 4.321 4.340 0.001 0.000 0.229 128 R C 2.288 178.581 176.300 -0.012 0.000 1.120 128 R CA 0.945 57.059 56.100 0.023 0.000 0.967 128 R CB 0.001 30.319 30.300 0.030 0.000 0.862 128 R HN 0.015 nan 8.270 nan 0.000 0.436 129 V N 1.104 120.991 119.914 -0.045 0.000 2.465 129 V HA -0.127 3.994 4.120 0.001 0.000 0.230 129 V C 1.490 177.553 176.094 -0.053 0.000 1.084 129 V CA 1.587 63.861 62.300 -0.044 0.000 1.092 129 V CB -0.311 31.484 31.823 -0.045 0.000 0.730 129 V HN 0.157 nan 8.190 nan 0.000 0.491 130 D N 0.532 120.883 120.400 -0.082 0.000 2.081 130 D HA -0.147 4.494 4.640 0.001 0.000 0.194 130 D C 1.938 178.194 176.300 -0.073 0.000 0.986 130 D CA 1.383 55.334 54.000 -0.081 0.000 0.837 130 D CB -0.535 40.200 40.800 -0.108 0.000 0.985 130 D HN 0.166 nan 8.370 nan 0.000 0.448 131 L N 0.251 121.415 121.223 -0.099 0.000 2.141 131 L HA -0.026 4.315 4.340 0.001 0.000 0.209 131 L C 0.960 177.821 176.870 -0.015 0.000 1.094 131 L CA 1.033 55.834 54.840 -0.065 0.000 0.763 131 L CB -0.518 41.482 42.059 -0.098 0.000 0.908 131 L HN 0.104 nan 8.230 nan 0.000 0.437 132 K N -0.276 120.121 120.400 -0.004 0.000 3.160 132 K HA -0.217 4.104 4.320 0.001 0.000 0.280 132 K C -0.006 176.621 176.600 0.046 0.000 1.154 132 K CA 0.807 57.105 56.287 0.018 0.000 0.822 132 K CB -1.669 30.835 32.500 0.006 0.000 1.239 132 K HN 0.588 nan 8.250 nan 0.000 0.489 133 D N -0.272 120.179 120.400 0.084 0.000 2.501 133 D HA -0.043 4.598 4.640 0.001 0.000 0.224 133 D C 1.014 177.417 176.300 0.171 0.000 1.202 133 D CA 0.312 54.382 54.000 0.117 0.000 0.829 133 D CB 0.125 41.002 40.800 0.128 0.000 1.023 133 D HN 0.275 nan 8.370 nan 0.000 0.499 134 D N 2.105 122.610 120.400 0.175 0.000 2.133 134 D HA -0.300 4.341 4.640 0.001 0.000 0.195 134 D C 1.351 177.763 176.300 0.187 0.000 0.997 134 D CA 1.600 55.745 54.000 0.243 0.000 0.840 134 D CB -0.390 40.526 40.800 0.195 0.000 0.947 134 D HN 0.385 nan 8.370 nan 0.000 0.452 135 D N 0.812 121.270 120.400 0.098 0.000 2.106 135 D HA -0.263 4.378 4.640 0.001 0.000 0.191 135 D C 1.875 178.211 176.300 0.060 0.000 0.997 135 D CA 1.394 55.423 54.000 0.049 0.000 0.834 135 D CB -0.559 40.258 40.800 0.028 0.000 0.956 135 D HN 0.157 nan 8.370 nan 0.000 0.448 136 Q N -0.555 119.293 119.800 0.081 0.000 2.124 136 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 136 Q C 2.008 178.070 176.000 0.102 0.000 0.977 136 Q CA 0.933 56.782 55.803 0.076 0.000 0.850 136 Q CB -0.880 27.900 28.738 0.070 0.000 0.901 136 Q HN 0.557 nan 8.270 nan 0.000 0.429 137 W N 1.271 122.515 121.300 -0.094 0.000 2.335 137 W HA -0.139 4.522 4.660 0.001 0.000 0.311 137 W C 1.978 178.425 176.519 -0.120 0.000 1.213 137 W CA 1.607 58.837 57.345 -0.191 0.000 1.274 137 W CB -0.371 28.787 29.460 -0.504 0.000 1.148 137 W HN 0.086 nan 8.180 nan 0.000 0.498 138 M N -0.029 119.448 119.600 -0.205 0.000 2.229 138 M HA -0.114 4.367 4.480 0.001 0.000 0.264 138 M C 2.273 178.497 176.300 -0.128 0.000 1.063 138 M CA 1.714 56.818 55.300 -0.327 0.000 1.114 138 M CB -0.795 31.680 32.600 -0.207 0.000 1.387 138 M HN 0.112 nan 8.290 nan 0.000 0.420 139 A N 0.674 123.484 122.820 -0.016 0.000 1.898 139 A HA -0.155 4.166 4.320 0.001 0.000 0.216 139 A C 2.103 179.779 177.584 0.153 0.000 1.181 139 A CA 1.575 53.672 52.037 0.100 0.000 0.620 139 A CB -0.456 18.609 19.000 0.108 0.000 0.819 139 A HN 0.395 nan 8.150 nan 0.000 0.442 140 K N -0.498 119.928 120.400 0.044 0.000 2.103 140 K HA -0.173 4.148 4.320 0.001 0.000 0.207 140 K C 2.237 178.881 176.600 0.074 0.000 1.048 140 K CA 1.496 57.809 56.287 0.043 0.000 0.930 140 K CB -0.129 32.370 32.500 -0.001 0.000 0.716 140 K HN 0.445 nan 8.250 nan 0.000 0.444 141 Q N 0.263 120.050 119.800 -0.022 0.000 2.124 141 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 141 Q C 2.249 178.428 176.000 0.298 0.000 0.977 141 Q CA 1.092 56.935 55.803 0.066 0.000 0.850 141 Q CB -0.474 28.180 28.738 -0.141 0.000 0.901 141 Q HN 0.160 nan 8.270 nan 0.000 0.429 142 V N 0.115 120.201 119.914 0.287 0.000 2.358 142 V HA -0.228 3.893 4.120 0.001 0.000 0.246 142 V C 1.920 178.062 176.094 0.079 0.000 1.047 142 V CA 1.399 63.870 62.300 0.285 0.000 1.035 142 V CB -0.723 31.240 31.823 0.233 0.000 0.658 142 V HN 0.208 nan 8.190 nan 0.000 0.452 143 Y N -0.312 119.995 120.300 0.012 0.000 2.224 143 Y HA -0.204 4.346 4.550 0.001 0.000 0.289 143 Y C 2.282 178.158 175.900 -0.040 0.000 1.146 143 Y CA 1.683 59.752 58.100 -0.052 0.000 1.182 143 Y CB -0.294 38.149 38.460 -0.029 0.000 0.983 143 Y HN 0.143 nan 8.280 nan 0.000 0.524 144 L N 0.061 121.378 121.223 0.156 0.000 2.083 144 L HA -0.270 4.071 4.340 0.001 0.000 0.209 144 L C 2.392 179.303 176.870 0.069 0.000 1.083 144 L CA 1.553 56.460 54.840 0.112 0.000 0.752 144 L CB -0.402 41.739 42.059 0.136 0.000 0.899 144 L HN 0.260 nan 8.230 nan 0.000 0.433 145 N N -0.312 118.423 118.700 0.058 0.000 2.166 145 N HA -0.159 4.582 4.740 0.001 0.000 0.186 145 N C 1.707 177.173 175.510 -0.075 0.000 1.019 145 N CA 1.666 54.696 53.050 -0.034 0.000 0.856 145 N CB -0.050 38.325 38.487 -0.187 0.000 0.993 145 N HN 0.245 nan 8.380 nan 0.000 0.426 146 V N 0.617 120.344 119.914 -0.310 0.000 2.295 146 V HA -0.140 3.980 4.120 0.001 0.000 0.246 146 V C 2.521 178.514 176.094 -0.167 0.000 1.049 146 V CA 1.964 63.920 62.300 -0.573 0.000 1.024 146 V CB -1.222 30.077 31.823 -0.873 0.000 0.648 146 V HN 0.416 nan 8.190 nan 0.000 0.447 147 G N -0.122 108.626 108.800 -0.086 0.000 2.440 147 G HA2 -0.371 3.589 3.960 0.001 0.000 0.218 147 G HA3 -0.371 3.589 3.960 0.001 0.000 0.218 147 G C 1.418 176.323 174.900 0.009 0.000 1.154 147 G CA 1.284 46.375 45.100 -0.016 0.000 0.767 147 G HN 0.598 nan 8.290 nan 0.000 0.552 148 N N -0.420 118.298 118.700 0.030 0.000 2.084 148 N HA -0.134 4.607 4.740 0.001 0.000 0.190 148 N C 1.885 177.428 175.510 0.054 0.000 1.030 148 N CA 1.308 54.383 53.050 0.041 0.000 0.849 148 N CB -0.364 38.156 38.487 0.055 0.000 1.012 148 N HN 0.226 nan 8.380 nan 0.000 0.423 149 F N 0.891 120.799 119.950 -0.070 0.000 2.126 149 F HA -0.048 4.480 4.527 0.001 0.000 0.299 149 F C 1.791 177.556 175.800 -0.058 0.000 1.096 149 F CA 1.266 59.233 58.000 -0.055 0.000 1.255 149 F CB -0.241 38.779 39.000 0.032 0.000 0.997 149 F HN 0.091 nan 8.300 nan 0.000 0.479 150 L N -0.885 120.330 121.223 -0.013 0.000 2.093 150 L HA -0.190 4.151 4.340 0.001 0.000 0.208 150 L C 2.354 179.139 176.870 -0.142 0.000 1.085 150 L CA 0.702 55.482 54.840 -0.099 0.000 0.755 150 L CB -0.778 41.264 42.059 -0.030 0.000 0.904 150 L HN 0.221 nan 8.230 nan 0.000 0.435 151 L N 0.197 121.362 121.223 -0.097 0.000 2.056 151 L HA -0.048 4.293 4.340 0.001 0.000 0.207 151 L C 2.391 179.186 176.870 -0.123 0.000 1.078 151 L CA 2.046 56.835 54.840 -0.085 0.000 0.749 151 L CB -1.034 40.997 42.059 -0.047 0.000 0.901 151 L HN 0.133 nan 8.230 nan 0.000 0.433 152 G N -0.987 107.719 108.800 -0.157 0.000 2.418 152 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 152 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 152 G C 1.564 176.311 174.900 -0.255 0.000 1.158 152 G CA 1.358 46.349 45.100 -0.181 0.000 0.771 152 G HN 0.455 nan 8.290 nan 0.000 0.545 153 V N -0.486 119.189 119.914 -0.398 0.000 2.379 153 V HA 0.107 4.228 4.120 0.001 0.000 0.245 153 V C 2.772 178.731 176.094 -0.225 0.000 1.044 153 V CA 1.861 63.923 62.300 -0.396 0.000 1.036 153 V CB -1.326 30.153 31.823 -0.574 0.000 0.664 153 V HN 0.269 nan 8.190 nan 0.000 0.453 154 G N 0.404 109.097 108.800 -0.179 0.000 2.469 154 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 154 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 154 G C 1.723 176.575 174.900 -0.080 0.000 1.150 154 G CA 1.470 46.507 45.100 -0.105 0.000 0.763 154 G HN 0.930 nan 8.290 nan 0.000 0.561 155 A N 0.229 122.995 122.820 -0.089 0.000 2.015 155 A HA 0.161 4.482 4.320 0.001 0.000 0.219 155 A C 2.329 179.872 177.584 -0.069 0.000 1.163 155 A CA 1.438 53.434 52.037 -0.069 0.000 0.646 155 A CB -0.270 18.687 19.000 -0.071 0.000 0.806 155 A HN 0.405 nan 8.150 nan 0.000 0.448 156 M N -1.260 118.285 119.600 -0.093 0.000 2.618 156 M HA 0.144 4.625 4.480 0.001 0.000 0.240 156 M C 1.319 177.589 176.300 -0.049 0.000 1.123 156 M CA 0.833 56.085 55.300 -0.079 0.000 1.060 156 M CB 0.186 32.718 32.600 -0.113 0.000 1.535 156 M HN 0.613 nan 8.290 nan 0.000 0.507 157 G N 1.144 109.922 108.800 -0.037 0.000 2.141 157 G HA2 -0.219 3.741 3.960 0.001 0.000 0.242 157 G HA3 -0.219 3.741 3.960 0.001 0.000 0.242 157 G C -0.052 174.854 174.900 0.009 0.000 0.982 157 G CA -0.312 44.791 45.100 0.006 0.000 0.662 157 G HN 0.388 nan 8.290 nan 0.000 0.527 158 L N 0.497 121.678 121.223 -0.070 0.000 2.360 158 L HA 0.546 4.887 4.340 0.001 0.000 0.271 158 L C -0.065 176.741 176.870 -0.107 0.000 1.057 158 L CA -1.045 53.707 54.840 -0.147 0.000 0.803 158 L CB 0.898 42.834 42.059 -0.204 0.000 1.207 158 L HN -0.007 nan 8.230 nan 0.000 0.445 159 D N 0.877 121.215 120.400 -0.104 0.000 2.229 159 D HA 0.724 5.365 4.640 0.001 0.000 0.249 159 D C -0.475 175.843 176.300 0.031 0.000 1.027 159 D CA -0.021 53.941 54.000 -0.064 0.000 0.923 159 D CB 2.271 43.038 40.800 -0.055 0.000 1.174 159 D HN 0.627 nan 8.370 nan 0.000 0.443 160 A N 0.413 123.229 122.820 -0.006 0.000 2.564 160 A HA 0.642 4.963 4.320 0.001 0.000 0.291 160 A C -1.736 175.893 177.584 0.075 0.000 1.102 160 A CA -0.660 51.475 52.037 0.164 0.000 0.660 160 A CB 1.777 20.817 19.000 0.067 0.000 1.283 160 A HN 0.347 nan 8.150 nan 0.000 0.430 161 V N 1.228 121.235 119.914 0.155 0.000 2.711 161 V HA 0.700 4.821 4.120 0.001 0.000 0.304 161 V C -2.942 173.198 176.094 0.078 0.000 1.097 161 V CA -1.913 60.433 62.300 0.076 0.000 0.906 161 V CB 2.582 34.476 31.823 0.117 0.000 1.015 161 V HN 0.756 nan 8.190 nan 0.000 0.427 162 P HA 0.481 nan 4.420 nan 0.000 0.281 162 P C -0.931 176.394 177.300 0.042 0.000 1.252 162 P CA 0.061 63.167 63.100 0.010 0.000 0.778 162 P CB 0.674 32.361 31.700 -0.022 0.000 0.895 163 I N 2.695 123.286 120.570 0.035 0.000 2.439 163 I HA 0.265 4.436 4.170 0.001 0.000 0.285 163 I C 1.000 177.226 176.117 0.183 0.000 1.021 163 I CA -0.233 61.118 61.300 0.086 0.000 1.091 163 I CB 2.167 40.192 38.000 0.041 0.000 1.242 163 I HN 0.305 nan 8.210 nan 0.000 0.439 164 E N 3.642 123.958 120.200 0.193 0.000 2.447 164 E HA 0.108 4.459 4.350 0.001 0.000 0.204 164 E C 1.305 177.882 176.600 -0.038 0.000 0.977 164 E CA -0.168 56.336 56.400 0.173 0.000 0.950 164 E CB 0.704 30.472 29.700 0.113 0.000 0.975 164 E HN 0.780 nan 8.360 nan 0.000 0.496 165 G N 2.100 110.883 108.800 -0.029 0.000 2.916 165 G HA2 0.321 4.282 3.960 0.001 0.000 0.280 165 G HA3 0.321 4.282 3.960 0.001 0.000 0.280 165 G C -0.491 174.037 174.900 -0.621 0.000 0.758 165 G CA 0.028 44.901 45.100 -0.378 0.000 1.993 165 G HN 0.096 nan 8.290 nan 0.000 0.564 166 F N -0.821 118.500 119.950 -1.048 0.000 2.686 166 F HA 0.557 5.085 4.527 0.001 0.000 0.311 166 F C -1.314 174.179 175.800 -0.512 0.000 1.128 166 F CA -2.153 55.455 58.000 -0.654 0.000 0.946 166 F CB 1.497 40.330 39.000 -0.279 0.000 1.336 166 F HN 0.049 nan 8.300 nan 0.000 0.457 167 D N 1.667 122.031 120.400 -0.061 0.000 2.411 167 D HA 0.414 5.054 4.640 0.001 0.000 0.225 167 D C 0.935 177.250 176.300 0.024 0.000 1.156 167 D CA 0.307 54.302 54.000 -0.009 0.000 0.874 167 D CB 1.794 42.690 40.800 0.161 0.000 1.034 167 D HN 0.849 nan 8.370 nan 0.000 0.502 168 A N 3.824 126.532 122.820 -0.187 0.000 1.972 168 A HA -0.071 4.250 4.320 0.001 0.000 0.219 168 A C 2.061 179.708 177.584 0.105 0.000 1.169 168 A CA 1.663 53.721 52.037 0.035 0.000 0.635 168 A CB -0.239 18.716 19.000 -0.075 0.000 0.810 168 A HN 0.614 nan 8.150 nan 0.000 0.446 169 A N -0.167 122.687 122.820 0.057 0.000 1.969 169 A HA -0.014 4.307 4.320 0.001 0.000 0.218 169 A C 2.079 179.716 177.584 0.089 0.000 1.169 169 A CA 1.363 53.440 52.037 0.066 0.000 0.635 169 A CB -0.499 18.527 19.000 0.044 0.000 0.810 169 A HN 0.493 nan 8.150 nan 0.000 0.445 170 I N -0.789 119.844 120.570 0.106 0.000 2.163 170 I HA -0.199 3.972 4.170 0.001 0.000 0.240 170 I C 2.410 178.613 176.117 0.143 0.000 1.081 170 I CA 0.996 62.362 61.300 0.110 0.000 1.353 170 I CB -0.274 37.794 38.000 0.113 0.000 1.054 170 I HN 0.358 nan 8.210 nan 0.000 0.407 171 L N 1.013 122.358 121.223 0.204 0.000 2.012 171 L HA -0.260 4.080 4.340 0.001 0.000 0.210 171 L C 1.928 178.954 176.870 0.259 0.000 1.073 171 L CA 2.066 57.060 54.840 0.256 0.000 0.748 171 L CB -1.200 41.011 42.059 0.254 0.000 0.891 171 L HN 0.205 nan 8.230 nan 0.000 0.431 172 D N -0.467 120.050 120.400 0.194 0.000 2.117 172 D HA -0.216 4.424 4.640 0.001 0.000 0.197 172 D C 2.153 178.536 176.300 0.138 0.000 0.987 172 D CA 1.426 55.522 54.000 0.160 0.000 0.829 172 D CB 0.018 40.889 40.800 0.119 0.000 0.961 172 D HN 0.584 nan 8.370 nan 0.000 0.460 173 E N 0.280 120.544 120.200 0.106 0.000 2.072 173 E HA -0.204 4.147 4.350 0.001 0.000 0.191 173 E C 1.766 178.394 176.600 0.046 0.000 0.985 173 E CA 0.827 57.267 56.400 0.065 0.000 0.801 173 E CB 0.148 29.876 29.700 0.047 0.000 0.750 173 E HN -0.008 nan 8.360 nan 0.000 0.452 174 E N -0.119 120.113 120.200 0.054 0.000 2.110 174 E HA -0.157 4.194 4.350 0.001 0.000 0.193 174 E C 0.750 177.228 176.600 -0.203 0.000 0.988 174 E CA 1.255 57.603 56.400 -0.086 0.000 0.804 174 E CB -0.169 29.465 29.700 -0.110 0.000 0.745 174 E HN 0.310 nan 8.360 nan 0.000 0.458 175 F N -0.717 119.236 119.950 0.004 0.000 2.647 175 F HA 0.354 4.882 4.527 0.001 0.000 0.300 175 F C 1.212 177.012 175.800 0.000 0.000 1.106 175 F CA 0.200 58.198 58.000 -0.003 0.000 1.313 175 F CB 0.788 39.781 39.000 -0.011 0.000 1.007 175 F HN 0.118 nan 8.300 nan 0.000 0.536 176 G N 1.252 110.124 108.800 0.120 0.000 2.356 176 G HA2 -0.309 3.652 3.960 0.001 0.000 0.296 176 G HA3 -0.309 3.652 3.960 0.001 0.000 0.296 176 G C 1.001 175.957 174.900 0.093 0.000 1.022 176 G CA 0.542 45.690 45.100 0.080 0.000 0.961 176 G HN 0.511 nan 8.290 nan 0.000 0.510 177 L N -1.221 120.073 121.223 0.118 0.000 2.179 177 L HA 0.007 4.348 4.340 0.001 0.000 0.208 177 L C 2.815 179.739 176.870 0.090 0.000 1.096 177 L CA 1.213 56.125 54.840 0.120 0.000 0.779 177 L CB -0.392 41.748 42.059 0.135 0.000 0.922 177 L HN 0.102 nan 8.230 nan 0.000 0.443 178 K N 0.719 121.153 120.400 0.058 0.000 2.097 178 K HA -0.161 4.159 4.320 0.001 0.000 0.206 178 K C 1.933 178.531 176.600 -0.003 0.000 1.049 178 K CA 1.310 57.609 56.287 0.020 0.000 0.933 178 K CB -0.297 32.214 32.500 0.017 0.000 0.717 178 K HN 0.320 nan 8.250 nan 0.000 0.442 179 E N 0.727 120.934 120.200 0.011 0.000 2.204 179 E HA -0.087 4.264 4.350 0.001 0.000 0.194 179 E C 1.652 178.252 176.600 -0.000 0.000 0.989 179 E CA 1.013 57.415 56.400 0.003 0.000 0.824 179 E CB -0.057 29.651 29.700 0.012 0.000 0.756 179 E HN 0.243 nan 8.360 nan 0.000 0.477 180 K N -0.722 119.692 120.400 0.025 0.000 2.418 180 K HA 0.102 4.423 4.320 0.001 0.000 0.195 180 K C 0.749 177.307 176.600 -0.069 0.000 1.035 180 K CA 0.570 56.886 56.287 0.049 0.000 1.003 180 K CB 0.344 32.925 32.500 0.135 0.000 0.793 180 K HN 0.259 nan 8.250 nan 0.000 0.494 181 G N 0.692 109.390 108.800 -0.169 0.000 2.130 181 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 181 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 181 G C -0.340 174.149 174.900 -0.685 0.000 0.999 181 G CA -0.471 44.383 45.100 -0.410 0.000 0.686 181 G HN 0.126 nan 8.290 nan 0.000 0.515 182 F N -0.629 119.255 119.950 -0.109 0.000 2.593 182 F HA 0.842 5.370 4.527 0.001 0.000 0.320 182 F C 0.348 176.117 175.800 -0.052 0.000 1.060 182 F CA -0.509 57.428 58.000 -0.104 0.000 0.940 182 F CB 2.554 41.482 39.000 -0.121 0.000 1.268 182 F HN 0.051 nan 8.300 nan 0.000 0.475 183 T N 0.679 115.338 114.554 0.176 0.000 2.916 183 T HA 0.476 4.827 4.350 0.001 0.000 0.298 183 T C -0.970 173.810 174.700 0.134 0.000 1.031 183 T CA -0.706 61.467 62.100 0.122 0.000 0.993 183 T CB 0.892 69.805 68.868 0.075 0.000 1.045 183 T HN 0.748 nan 8.240 nan 0.000 0.454 184 S N 4.622 120.409 115.700 0.146 0.000 2.548 184 S HA 0.464 4.935 4.470 0.001 0.000 0.277 184 S C 0.810 175.580 174.600 0.284 0.000 1.315 184 S CA -0.607 57.702 58.200 0.181 0.000 1.050 184 S CB 0.576 63.880 63.200 0.175 0.000 0.918 184 S HN 0.685 nan 8.310 nan 0.000 0.497 185 L N 2.275 123.670 121.223 0.287 0.000 2.663 185 L HA 0.387 4.728 4.340 0.001 0.000 0.218 185 L C -0.637 176.447 176.870 0.357 0.000 1.043 185 L CA -0.051 54.962 54.840 0.287 0.000 0.876 185 L CB 0.439 42.602 42.059 0.174 0.000 1.263 185 L HN 0.536 nan 8.230 nan 0.000 0.486 186 V N 0.282 120.300 119.914 0.174 0.000 2.808 186 V HA 0.436 4.556 4.120 0.001 0.000 0.308 186 V C -0.715 175.322 176.094 -0.095 0.000 1.099 186 V CA -0.723 61.591 62.300 0.023 0.000 0.920 186 V CB 2.639 34.268 31.823 -0.323 0.000 1.014 186 V HN -0.217 nan 8.190 nan 0.000 0.425 187 V N 4.053 123.821 119.914 -0.244 0.000 2.459 187 V HA 0.619 4.740 4.120 0.001 0.000 0.295 187 V C -0.505 175.532 176.094 -0.097 0.000 1.029 187 V CA -0.552 61.580 62.300 -0.280 0.000 0.874 187 V CB 2.064 33.562 31.823 -0.541 0.000 0.985 187 V HN 0.650 nan 8.190 nan 0.000 0.438 188 V N 6.389 126.294 119.914 -0.014 0.000 2.385 188 V HA 0.337 4.458 4.120 0.001 0.000 0.277 188 V C -2.626 173.483 176.094 0.024 0.000 1.012 188 V CA -1.801 60.539 62.300 0.066 0.000 0.832 188 V CB 1.602 33.564 31.823 0.231 0.000 1.028 188 V HN 0.719 nan 8.190 nan 0.000 0.436 189 P HA 0.268 nan 4.420 nan 0.000 0.271 189 P C -0.643 176.581 177.300 -0.127 0.000 1.220 189 P CA 0.131 63.108 63.100 -0.204 0.000 0.768 189 P CB 1.066 32.526 31.700 -0.400 0.000 0.848 190 V N 3.156 122.985 119.914 -0.141 0.000 2.656 190 V HA 0.902 5.023 4.120 0.001 0.000 0.307 190 V C 0.619 176.684 176.094 -0.050 0.000 1.051 190 V CA 0.083 62.389 62.300 0.010 0.000 0.893 190 V CB 1.576 33.425 31.823 0.045 0.000 0.999 190 V HN 0.903 nan 8.190 nan 0.000 0.426 191 G N 2.944 111.798 108.800 0.091 0.000 2.441 191 G HA2 0.325 4.285 3.960 0.001 0.000 0.225 191 G HA3 0.325 4.285 3.960 0.001 0.000 0.225 191 G C -1.593 173.245 174.900 -0.103 0.000 1.200 191 G CA -0.612 44.520 45.100 0.053 0.000 0.947 191 G HN 0.599 nan 8.290 nan 0.000 0.484 192 H N 1.089 120.335 119.070 0.294 0.000 2.609 192 H HA 0.336 4.892 4.556 0.001 0.000 0.344 192 H C -0.171 175.163 175.328 0.010 0.000 1.040 192 H CA -0.390 55.712 56.048 0.089 0.000 1.216 192 H CB 1.317 31.076 29.762 -0.005 0.000 1.529 192 H HN 0.807 nan 8.280 nan 0.000 0.519 193 H N 1.171 120.233 119.070 -0.013 0.000 2.929 193 H HA 0.044 4.601 4.556 0.001 0.000 0.358 193 H C 0.034 175.349 175.328 -0.022 0.000 1.111 193 H CA 0.055 56.015 56.048 -0.146 0.000 1.409 193 H CB 0.849 30.548 29.762 -0.104 0.000 1.373 193 H HN 0.408 nan 8.280 nan 0.000 0.610 194 S N 0.893 116.626 115.700 0.055 0.000 2.608 194 S HA 0.054 4.525 4.470 0.001 0.000 0.261 194 S C 1.809 176.480 174.600 0.119 0.000 1.314 194 S CA -0.211 58.024 58.200 0.059 0.000 0.992 194 S CB 0.445 63.692 63.200 0.079 0.000 0.935 194 S HN 0.627 nan 8.310 nan 0.000 0.564 195 V N 0.619 120.574 119.914 0.068 0.000 2.515 195 V HA 0.059 4.180 4.120 0.001 0.000 0.250 195 V C 1.541 177.691 176.094 0.094 0.000 1.058 195 V CA 1.899 64.245 62.300 0.077 0.000 1.064 195 V CB -1.004 30.843 31.823 0.039 0.000 0.675 195 V HN 0.881 nan 8.190 nan 0.000 0.461 196 E N 0.763 121.019 120.200 0.093 0.000 2.368 196 E HA 0.064 4.415 4.350 0.001 0.000 0.188 196 E C 0.009 176.674 176.600 0.109 0.000 1.061 196 E CA -0.185 56.279 56.400 0.105 0.000 0.933 196 E CB -0.038 29.725 29.700 0.103 0.000 1.091 196 E HN 0.604 nan 8.360 nan 0.000 0.458 197 D N 0.387 120.823 120.400 0.061 0.000 2.402 197 D HA -0.048 4.593 4.640 0.001 0.000 0.235 197 D C 0.928 177.145 176.300 -0.138 0.000 1.226 197 D CA -0.418 53.529 54.000 -0.088 0.000 0.918 197 D CB 0.039 40.786 40.800 -0.089 0.000 1.043 197 D HN 0.119 nan 8.370 nan 0.000 0.506 198 F N 3.049 122.995 119.950 -0.007 0.000 2.161 198 F HA -0.111 4.417 4.527 0.001 0.000 0.300 198 F C 1.669 177.432 175.800 -0.063 0.000 1.089 198 F CA 0.603 58.587 58.000 -0.028 0.000 1.282 198 F CB -0.924 38.070 39.000 -0.009 0.000 1.010 198 F HN 0.232 nan 8.300 nan 0.000 0.485 199 N N 0.994 119.371 118.700 -0.539 0.000 2.381 199 N HA -0.039 4.702 4.740 0.001 0.000 0.182 199 N C 1.745 177.026 175.510 -0.383 0.000 1.025 199 N CA 0.983 53.854 53.050 -0.298 0.000 0.888 199 N CB -0.367 37.937 38.487 -0.305 0.000 0.965 199 N HN 0.412 nan 8.380 nan 0.000 0.438 200 A N -0.886 121.568 122.820 -0.610 0.000 2.172 200 A HA -0.027 4.294 4.320 0.001 0.000 0.216 200 A C 1.525 178.788 177.584 -0.535 0.000 1.154 200 A CA 1.618 53.033 52.037 -1.036 0.000 0.701 200 A CB -0.491 17.793 19.000 -1.193 0.000 0.789 200 A HN 0.436 nan 8.150 nan 0.000 0.465 201 T N -3.137 111.250 114.554 -0.278 0.000 3.252 201 T HA 0.595 4.946 4.350 0.001 0.000 0.286 201 T C -0.022 174.629 174.700 -0.082 0.000 1.013 201 T CA -0.372 61.639 62.100 -0.149 0.000 0.914 201 T CB -0.417 68.400 68.868 -0.085 0.000 1.131 201 T HN 0.114 nan 8.240 nan 0.000 0.529 202 L N 2.303 123.477 121.223 -0.083 0.000 2.344 202 L HA 0.590 4.931 4.340 0.001 0.000 0.272 202 L C -2.025 174.822 176.870 -0.038 0.000 1.035 202 L CA -2.527 52.299 54.840 -0.023 0.000 0.807 202 L CB 1.197 43.274 42.059 0.029 0.000 1.237 202 L HN 0.062 nan 8.230 nan 0.000 0.442 203 P HA 0.175 nan 4.420 nan 0.000 0.275 203 P C -1.110 176.185 177.300 -0.008 0.000 1.228 203 P CA -0.440 62.650 63.100 -0.018 0.000 0.786 203 P CB 0.456 32.150 31.700 -0.009 0.000 0.927 204 K N 0.739 121.134 120.400 -0.008 0.000 2.219 204 K HA 0.416 4.737 4.320 0.001 0.000 0.258 204 K C 0.273 176.877 176.600 0.007 0.000 1.008 204 K CA -0.150 56.139 56.287 0.003 0.000 0.928 204 K CB 0.470 32.972 32.500 0.004 0.000 0.983 204 K HN 0.398 nan 8.250 nan 0.000 0.484 205 S N 1.244 116.951 115.700 0.012 0.000 2.547 205 S HA 0.529 5.000 4.470 0.001 0.000 0.281 205 S C -1.290 173.318 174.600 0.013 0.000 1.118 205 S CA -0.935 57.272 58.200 0.012 0.000 0.947 205 S CB 0.907 64.115 63.200 0.014 0.000 1.053 205 S HN 0.487 nan 8.310 nan 0.000 0.482 206 R N 2.453 122.959 120.500 0.011 0.000 2.739 206 R HA 0.474 4.814 4.340 0.001 0.000 0.271 206 R C -1.024 175.282 176.300 0.010 0.000 1.010 206 R CA -0.801 55.306 56.100 0.011 0.000 0.897 206 R CB 0.929 31.235 30.300 0.010 0.000 1.236 206 R HN 0.689 nan 8.270 nan 0.000 0.466 207 L N 3.316 124.545 121.223 0.010 0.000 2.461 207 L HA 0.238 4.579 4.340 0.001 0.000 0.272 207 L C -1.479 175.395 176.870 0.008 0.000 1.197 207 L CA -1.399 53.447 54.840 0.009 0.000 0.836 207 L CB 0.105 42.169 42.059 0.009 0.000 1.105 207 L HN 0.287 nan 8.230 nan 0.000 0.477 208 P HA 0.060 nan 4.420 nan 0.000 0.272 208 P C 0.832 178.136 177.300 0.006 0.000 1.223 208 P CA -0.386 62.718 63.100 0.006 0.000 0.784 208 P CB 0.866 32.569 31.700 0.005 0.000 0.923 209 L N 1.069 122.296 121.223 0.006 0.000 2.127 209 L HA -0.218 4.123 4.340 0.001 0.000 0.211 209 L C 2.455 179.329 176.870 0.006 0.000 1.089 209 L CA 2.286 57.130 54.840 0.006 0.000 0.757 209 L CB -0.897 41.165 42.059 0.006 0.000 0.899 209 L HN 0.493 nan 8.230 nan 0.000 0.434 210 S N -1.970 113.733 115.700 0.006 0.000 2.419 210 S HA -0.151 4.319 4.470 0.001 0.000 0.233 210 S C 1.826 176.430 174.600 0.006 0.000 1.016 210 S CA 1.528 59.731 58.200 0.005 0.000 0.974 210 S CB -0.518 62.684 63.200 0.005 0.000 0.786 210 S HN 0.365 nan 8.310 nan 0.000 0.492 211 T N 3.353 117.911 114.554 0.006 0.000 2.735 211 T HA 0.165 4.516 4.350 0.001 0.000 0.256 211 T C 1.838 176.542 174.700 0.008 0.000 1.042 211 T CA 1.409 63.513 62.100 0.007 0.000 1.147 211 T CB -0.458 68.414 68.868 0.007 0.000 0.865 211 T HN 0.719 nan 8.240 nan 0.000 0.421 212 I N -0.567 120.008 120.570 0.008 0.000 3.419 212 I HA 0.278 4.449 4.170 0.001 0.000 0.286 212 I C -0.059 176.063 176.117 0.009 0.000 1.268 212 I CA 0.031 61.336 61.300 0.009 0.000 1.414 212 I CB 0.062 38.068 38.000 0.010 0.000 1.074 212 I HN -0.100 nan 8.210 nan 0.000 0.457 213 V N 0.856 120.775 119.914 0.009 0.000 2.680 213 V HA 0.431 4.552 4.120 0.001 0.000 0.309 213 V C -0.264 175.835 176.094 0.008 0.000 1.052 213 V CA -0.384 61.922 62.300 0.009 0.000 0.908 213 V CB 1.788 33.616 31.823 0.009 0.000 1.001 213 V HN 0.194 nan 8.190 nan 0.000 0.431 214 T N 3.636 118.195 114.554 0.009 0.000 2.791 214 T HA 0.409 4.759 4.350 0.001 0.000 0.288 214 T C -0.421 174.285 174.700 0.009 0.000 0.999 214 T CA -0.456 61.649 62.100 0.008 0.000 0.952 214 T CB 0.933 69.806 68.868 0.009 0.000 0.938 214 T HN 0.690 nan 8.240 nan 0.000 0.444 215 E N 1.664 121.869 120.200 0.008 0.000 2.227 215 E HA 0.517 4.868 4.350 0.001 0.000 0.282 215 E C -0.642 175.963 176.600 0.008 0.000 1.015 215 E CA -0.504 55.901 56.400 0.008 0.000 0.823 215 E CB 1.003 30.708 29.700 0.007 0.000 1.081 215 E HN 0.544 nan 8.360 nan 0.000 0.396 216 C N 0.000 119.305 119.300 0.008 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.023 59.018 0.008 0.000 1.963 216 C CB 0.000 27.745 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568